Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF86 water EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556756/Gau-93669.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556756/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF86/opt- #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 etaconazole_RR CONF86 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.729 1.7274 1.4019 1.4317 1.3905 1.416 1.3362 1.4384 1.3344 1.3062 1.3096 1.3464 1.5323 1.5329 1.534 1.5155 1.0939 1.0965 1.0884 1.0888 1.0887 1.3936 1.3946 1.5197 1.0939 1.0935 1.0898 1.0902 1.0912 1.3897 1.3824 1.081 1.3814 1.081 1.3841 1.0807 1.0789 1.0786 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 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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.2868 105.7251 121.968 109.6803 128.1949 102.2476 101.9027 105.3628 106.4413 110.052 110.2197 113.3619 111.0293 103.095 112.7005 106.9455 113.3812 110.9679 109.4566 103.8699 111.2296 108.6917 111.5766 113.0656 108.3554 113.4631 108.3009 108.4067 109.058 109.484 107.9834 125.4682 117.5074 116.9224 113.718 106.9097 109.7878 109.5979 110.2707 106.2365 110.7763 111.817 111.4499 107.3741 107.4835 107.7318 122.8046 115.5182 121.6729 122.604 119.4195 117.9766 119.2787 120.0279 120.6924 118.6181 120.2316 121.1501 110.5637 123.0194 126.3887 119.2478 119.8647 120.8867 115.599 121.4128 122.9844 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 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 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 29.4989 146.5501 -93.0522 -9.4886 113.1244 -126.5503 -38.3237 -152.7795 82.0747 31.4106 -88.7408 152.045 -176.2589 -0.4634 87.6441 -151.1259 -34.2032 -87.3165 33.9135 150.8361 0.8384 179.0191 176.2992 -5.5201 -0.0441 -179.3514 -0.7912 -178.8963 0.5236 179.8189 176.5783 55.774 -62.1767 -69.6523 169.5433 51.5926 56.8128 -63.9915 178.0577 151.1399 -32.6589 33.438 -150.3608 -91.2714 84.9298 -13.1917 106.7244 -130.8326 -135.3482 -15.4321 107.0109 100.9885 -139.0954 -16.6524 61.0372 -177.8663 -63.0348 177.6797 -61.2238 53.6077 -57.8344 63.2621 178.0937 -1.4497 177.7617 -177.6709 1.5406 -177.4815 2.5416 -0.9511 179.072 176.3524 -63.9188 56.7287 56.771 176.4998 -62.8526 -59.8373 59.8915 -179.4609 178.2321 -1.4022 -1.0335 179.3323 -0.1446 -179.9983 179.8326 -0.0211 -179.8312 -0.1325 -0.1995 179.4992 -179.5979 0.7052 0.2543 -179.4426 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 589 A 568 A 910 589 2083.9234864429 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= 568 RedAO= T EigKep= 2.04D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.40D-07 NBFU= 565 Berny optimization. local minimum Step number 68 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00324 0.00388 0.00496 0.00629 0.00976 0.01270 0.01559 0.01635 0.01811 0.01969 0.02076 0.02199 0.02233 0.02298 0.02336 0.02534 0.02631 0.03066 0.03195 0.03561 0.03905 0.04464 0.04610 0.04747 0.04924 0.05456 0.05569 0.05610 0.05834 0.06313 0.06922 0.07669 0.08391 0.08983 0.09875 0.09964 0.10361 0.11249 0.11929 0.12160 0.12867 0.14508 0.15055 0.15412 0.15766 0.15911 0.15960 0.16013 0.16096 0.16405 0.17764 0.19144 0.20526 0.21032 0.21858 0.22166 0.22531 0.23233 0.23788 0.24717 0.26011 0.27064 0.27662 0.27879 0.28847 0.30371 0.31110 0.32160 0.33508 0.33908 0.34192 0.34308 0.34420 0.34576 0.34745 0.34797 0.34892 0.34953 0.35362 0.35524 0.35897 0.35998 0.36173 0.36677 0.37896 0.39088 0.40955 0.42043 0.42904 0.44070 0.45191 0.47631 0.47997 0.49272 0.50318 0.52286 0.56134 0.58996 0.60423 0.64348 1.36668 -4.08938062e-06 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 R37 R38 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 A67 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 D93 D94 D95 D96 3.33190 3.32927 2.68608 2.75932 2.66378 2.71665 2.57446 2.74289 2.54212 2.49484 2.50552 2.57552 2.90602 2.91805 2.90578 2.87312 2.06491 2.07004 2.05626 2.05837 2.05629 2.64570 2.64735 2.88748 2.07172 2.06817 2.06587 2.06614 2.06856 2.63718 2.62296 2.04364 2.61972 2.04365 2.62550 2.04459 2.03787 2.03862 1.88663 1.83474 2.12974 1.91120 2.24072 1.79033 1.79137 1.83153 1.84092 1.92170 1.92079 1.98285 1.95660 1.79836 1.94809 1.84912 1.99091 1.93975 1.92892 1.81129 1.92165 1.88505 1.94403 1.98113 1.91687 1.99664 1.88981 1.89348 1.88440 1.88831 1.91014 2.19788 2.04331 2.04051 1.97519 1.86997 1.89620 1.92287 1.92800 1.86762 1.93544 1.93720 1.93847 1.88259 1.88399 1.88393 2.14897 2.00824 2.12591 2.14064 2.06768 2.07481 2.07514 2.09832 2.10971 2.06525 2.10638 2.11155 1.92627 2.14279 2.21408 2.07685 2.08760 2.11874 2.00557 2.12466 2.15291 0.50576 2.53450 -1.63437 -0.12843 2.01530 -2.16730 -0.69421 -2.66715 1.40583 0.59937 -1.48300 2.70721 -3.09092 -0.00408 1.56172 -2.61947 -0.54793 -1.51401 0.58798 2.65952 0.00815 3.13954 3.09051 -0.06128 -0.00120 -3.13323 -0.00821 -3.13908 0.00590 3.13775 3.09601 0.99101 -1.07467 -1.22029 2.95790 0.89222 1.00458 -1.10042 3.11708 2.67097 -0.53126 0.62265 -2.57958 -1.56862 1.51233 -0.28287 1.78412 -2.32466 -2.39773 -0.33074 1.84367 1.69062 -2.52557 -0.35116 1.07496 -3.08526 -1.07318 3.10448 -1.05574 0.95634 -0.97818 1.14479 -3.12632 -0.02513 3.10297 -3.10617 0.02193 -3.10119 0.05043 -0.01466 3.13696 3.11266 -1.07823 1.01776 1.01968 3.11198 -1.07522 -1.04007 1.05222 -3.13497 3.11436 -0.02090 -0.01475 3.13317 0.00027 -3.13737 3.13180 -0.00584 -3.14041 -0.00067 -0.00519 3.13455 -3.13574 0.00771 0.00189 -3.13784 0.00015 0.00002 0.00011 -0.00005 0.00009 -0.00006 0.00002 0.00012 -0.00002 0.00002 0.00005 0.00002 0.00006 -0.00005 0.00016 0.00005 -0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00013 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00008 0.00006 -0.00000 0.00003 -0.00010 0.00004 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00016 0.00002 -0.00018 -0.00001 -0.00000 0.00001 0.00004 0.00005 0.00005 -0.00002 -0.00011 0.00000 -0.00005 0.00001 0.00008 0.00001 -0.00005 0.00002 -0.00009 -0.00001 0.00008 0.00002 -0.00002 -0.00004 -0.00004 0.00011 -0.00004 0.00002 -0.00002 -0.00029 0.00022 0.00007 -0.00004 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00012 -0.00009 -0.00004 0.00007 -0.00003 0.00005 0.00001 -0.00005 -0.00001 0.00006 -0.00004 -0.00001 -0.00004 0.00005 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00009 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00008 0.00005 -0.00001 -0.00007 0.00001 0.00000 -0.00003 0.00006 -0.00004 -0.00002 0.00009 -0.00001 0.00001 0.00007 0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00007 -0.00003 0.00005 0.00002 -0.00015 -0.00004 -0.00001 -0.00009 0.00001 0.00004 -0.00016 -0.00006 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00005 -0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00005 0.00002 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0.00003 0.00002 -0.00004 0.00007 -0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00007 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00013 -0.00008 0.00008 0.00003 0.00006 0.00011 0.00020 0.00012 -0.00004 -0.00000 -0.00005 -0.00007 -0.00006 0.00004 0.00006 0.00004 0.00003 0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00011 0.00005 0.00008 0.00002 -0.00012 -0.00006 -0.00021 -0.00023 -0.00022 -0.00025 -0.00027 -0.00026 -0.00023 -0.00025 -0.00024 0.00019 0.00032 0.00021 0.00034 0.00015 0.00028 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00008 -0.00006 -0.00007 -0.00012 -0.00010 -0.00010 -0.00008 -0.00007 -0.00007 0.00018 0.00022 0.00005 0.00008 -0.00022 -0.00014 -0.00010 -0.00002 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 0.00003 0.00002 -0.00000 -0.00001 0.00003 0.00009 -0.00004 0.00001 -0.00013 -0.00007 -0.00012 -0.00006 0.00012 0.00005 0.00006 -0.00001 3.33185 3.32925 2.68608 2.75930 2.66382 2.71667 2.57445 2.74285 2.54212 2.49485 2.50551 2.57552 2.90602 2.91809 2.90576 2.87311 2.06491 2.07005 2.05626 2.05836 2.05629 2.64569 2.64735 2.88748 2.07172 2.06816 2.06587 2.06614 2.06856 2.63718 2.62296 2.04363 2.61972 2.04367 2.62549 2.04458 2.03787 2.03863 1.88669 1.83475 2.12974 1.91120 2.24072 1.79033 1.79138 1.83152 1.84083 1.92172 1.92081 1.98281 1.95667 1.79834 1.94809 1.84912 1.99088 1.93977 1.92894 1.81131 1.92167 1.88506 1.94399 1.98112 1.91689 1.99672 1.88980 1.89344 1.88438 1.88830 1.91015 2.19788 2.04335 2.04048 1.97519 1.86996 1.89619 1.92288 1.92800 1.86763 1.93544 1.93719 1.93847 1.88260 1.88400 1.88393 2.14895 2.00823 2.12594 2.14065 2.06770 2.07480 2.07512 2.09832 2.10972 2.06526 2.10637 2.11154 1.92626 2.14282 2.21405 2.07686 2.08760 2.11873 2.00556 2.12467 2.15291 0.50564 2.53437 -1.63444 -0.12835 2.01533 -2.16724 -0.69410 -2.66695 1.40595 0.59933 -1.48300 2.70717 -3.09099 -0.00414 1.56176 -2.61941 -0.54789 -1.51398 0.58803 2.65955 0.00813 3.13959 3.09051 -0.06122 -0.00109 -3.13317 -0.00813 -3.13907 0.00577 3.13769 3.09580 0.99079 -1.07489 -1.22054 2.95763 0.89196 1.00435 -1.10067 3.11684 2.67116 -0.53094 0.62286 -2.57924 -1.56847 1.51261 -0.28290 1.78410 -2.32470 -2.39773 -0.33073 1.84366 1.69059 -2.52559 -0.35120 1.07489 -3.08532 -1.07324 3.10436 -1.05584 0.95624 -0.97827 1.14471 -3.12640 -0.02495 3.10318 -3.10612 0.02201 -3.10141 0.05029 -0.01476 3.13694 3.11258 -1.07831 1.01767 1.01960 3.11190 -1.07530 -1.04017 1.05213 -3.13507 3.11439 -0.02088 -0.01476 3.13316 0.00031 -3.13728 3.13175 -0.00583 -3.14054 -0.00074 -0.00532 3.13449 -3.13562 0.00777 0.00195 -3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000055 0.001128 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.252033e-08 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 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7632 1.7618 1.4214 1.4602 1.4096 1.4376 1.3623 1.4515 1.3452 1.3202 1.3259 1.3629 1.5378 1.5442 1.5377 1.5204 1.0927 1.0954 1.0881 1.0892 1.0881 1.4 1.4009 1.528 1.0963 1.0944 1.0932 1.0934 1.0946 1.3955 1.388 1.0814 1.3863 1.0815 1.3894 1.082 1.0784 1.0788 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.0961 105.1229 122.0251 109.5034 128.3839 102.5784 102.6382 104.9387 105.4768 110.105 110.0529 113.6091 112.105 103.0382 111.6172 105.9469 114.0709 111.1392 110.5187 103.7793 110.1024 108.0055 111.3849 113.5107 109.8285 114.3993 108.2781 108.4884 107.9684 108.1922 109.4432 125.9293 117.0731 116.9124 113.17 107.1414 108.6441 110.1723 110.4665 107.0069 110.8926 110.9933 111.0663 107.8647 107.9448 107.9411 123.1271 115.0634 121.8054 122.6499 118.4696 118.8781 118.8966 120.2247 120.8777 118.33 120.6867 120.9829 110.367 122.7726 126.8575 118.9946 119.6104 121.3949 114.9107 121.7343 123.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 28.9776 145.2161 -93.6422 -7.3587 115.468 -124.177 -39.7752 -152.8164 80.548 34.3413 -84.9695 155.1119 -177.0967 -0.2338 89.4801 -150.0843 -31.3939 -86.7466 33.689 152.3795 0.4668 179.8825 177.0734 -3.5109 -0.0687 -179.5208 -0.4703 -179.8563 0.3378 179.7798 177.3884 56.7809 -61.5739 -69.9172 169.4753 51.1205 57.558 -63.0494 178.5957 153.0354 -30.4392 35.6754 -147.7992 -89.8751 86.6503 -16.2075 102.2225 -133.1931 -137.3798 -18.9498 105.6346 96.8654 -144.7047 -20.1202 61.5907 -176.7721 -61.4885 177.8735 -60.4893 54.7943 -56.0458 65.5914 -179.125 -1.4399 177.7869 -177.9703 1.2565 -177.6851 2.8894 -0.84 179.7345 178.3422 -61.7781 58.3133 58.4235 178.3032 -61.6055 -59.5919 60.2878 -179.6208 178.4398 -1.1974 -0.8454 179.5173 0.0155 -179.7581 179.4388 -0.3348 -179.9324 -0.0384 -0.2976 179.5965 -179.6647 0.4419 0.1082 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 -0.0474512639 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313079 0.000000 4.504230 6.627339 0.000000 2.886085 6.794470 2.220769 0.000000 3.353031 6.608355 3.653764 2.988543 0.000000 3.388704 7.520471 4.479495 3.215105 1.336165 0.000000 3.633376 6.473777 5.651403 4.727877 2.173311 2.244695 0.000000 3.226520 6.053751 1.401948 1.390487 2.484346 3.274849 4.367208 0.000000 4.750454 7.113122 1.431735 2.323665 4.709790 5.291996 6.640241 2.296727 0.000000 3.654818 7.016324 2.323379 1.415984 4.352791 4.626081 6.063739 2.237343 1.533962 0.000000 3.861210 6.716803 2.351457 2.398771 1.438399 2.426819 3.570798 1.532280 3.544346 3.566273 0.000000 2.746403 4.524521 2.406009 2.444093 2.961542 3.905511 4.227132 1.532883 3.127149 2.997242 2.526526 0.000000 5.412480 6.706676 2.453828 3.559532 5.830978 6.544828 7.601007 3.350029 1.515491 2.548501 4.705736 3.581733 0.000000 6.676609 7.215922 3.013165 4.736232 6.584482 7.455767 8.425359 4.217016 2.541436 3.913569 5.313435 4.446646 1.519684 0.000000 1.729047 3.979190 3.688609 2.978013 3.305958 3.969332 3.898651 2.602119 4.154200 3.567299 3.430151 1.393617 4.523487 5.571428 0.000000 4.005213 3.974938 2.754041 3.653497 3.876814 5.022336 5.038679 2.503845 3.584122 3.949416 3.270852 1.394575 3.605363 4.044390 2.376337 0.000000 2.644043 2.687770 4.795786 4.343997 4.399247 5.112332 4.504960 3.871002 5.239301 4.767164 4.622306 2.430441 5.290032 6.214946 1.389653 2.755583 0.000000 4.497327 2.698337 4.112674 4.838486 4.842167 5.970765 5.526085 3.804798 4.798272 5.066885 4.499102 2.435907 4.528430 4.882356 2.771654 1.382447 2.405637 0.000000 3.493000 5.917492 4.529281 4.010703 1.334430 2.183341 1.309561 3.345921 5.641683 5.300887 2.494679 3.221928 6.556349 7.258015 3.256137 3.903055 3.985464 4.529292 0.000000 3.942308 1.727436 4.951566 5.099971 5.049981 5.996720 5.281433 4.326577 5.494362 5.390985 5.047408 2.797127 5.280207 5.906832 2.391034 2.379063 1.381397 1.384121 4.556474 0.000000 3.509064 7.388527 5.542442 4.251822 2.057176 1.306198 1.346395 4.244555 6.380578 5.636283 3.444811 4.489212 7.519567 8.455459 4.218321 5.543592 5.105843 6.252009 2.062777 6.051309 0.000000 5.627852 8.185903 2.039503 2.932268 5.262337 5.736522 7.311273 3.053570 1.093943 2.179616 4.014059 4.121839 2.144263 2.770832 5.175234 4.551702 6.308949 5.804468 6.324847 6.563842 6.926692 0.000000 3.334162 6.382186 2.986210 2.081285 4.819038 5.121954 6.262983 2.751649 2.189162 1.096498 4.208595 2.941899 2.585489 4.084312 3.197620 3.851378 4.207654 4.736571 5.562622 4.867836 5.955800 3.013351 0.000000 4.265672 8.026964 3.161276 2.043874 4.995483 5.023774 6.698382 3.143059 2.201330 1.088394 4.267518 4.043502 3.211794 4.532691 4.501385 5.034079 5.714636 6.151230 6.051279 6.425450 6.080068 2.370097 1.771596 0.000000 4.620412 6.563920 2.555351 3.318390 2.058636 3.254891 3.912232 2.150077 3.946495 4.304303 1.088785 2.785329 4.907895 5.228850 3.845730 3.050886 4.833289 4.214652 2.675306 4.972602 4.086391 4.406010 4.894105 5.092389 0.000000 4.551188 7.784141 2.612932 2.595641 2.059926 2.571625 4.196182 2.155475 3.643803 3.700813 1.088729 3.466470 4.991544 5.553738 4.367821 4.221958 5.630435 5.511239 3.295016 6.098730 3.779119 3.819893 4.549364 4.165925 1.761461 0.000000 5.847346 7.367950 3.361052 4.038127 6.622986 7.191450 8.365425 4.152647 2.111323 2.761240 5.554356 4.420377 1.093891 2.149701 5.175385 4.580772 5.923241 5.413868 7.402902 6.017714 8.178533 2.453432 2.659677 3.112861 5.874470 5.749102 0.000000 4.864522 5.673722 2.741471 3.602364 5.670943 6.446125 7.218196 3.280861 2.148149 2.746684 4.718427 3.035064 1.093515 2.157938 3.805585 2.962798 4.380284 3.674308 6.206423 4.312492 7.273978 3.050732 2.409782 3.597186 4.897522 5.221704 1.749653 0.000000 7.309773 7.253858 4.019402 5.625232 7.498924 8.395471 9.236180 5.125363 3.480581 4.706027 6.283718 5.124181 2.161474 1.089776 6.129017 4.574790 6.581709 5.155867 8.076368 6.140661 9.336966 3.751284 4.675068 5.307616 6.164007 6.596198 2.473183 2.502360 0.000000 6.612218 6.789558 2.771949 4.782882 6.141257 7.148555 7.941744 3.966858 2.852734 4.259265 4.862838 4.108335 2.174731 1.090211 5.343460 3.466713 5.933953 4.304819 6.709940 5.484297 8.098070 3.187808 4.488227 5.022026 4.577964 5.190586 3.069315 2.518350 1.756622 0.000000 7.348365 8.272234 3.353406 5.087395 6.998419 7.792078 8.971321 4.685048 2.793351 4.241420 5.643398 5.202509 2.170946 1.091208 6.381895 4.918183 7.148392 5.867004 7.804807 6.912684 8.888036 2.576120 4.611870 4.655789 5.580053 5.679071 2.522398 3.073462 1.758657 1.761799 0.000000 4.884615 4.815226 2.407243 3.936795 4.196020 5.403022 5.624283 2.666983 3.376698 4.137559 3.283944 2.143461 3.370189 3.438816 3.362501 1.081007 3.836409 2.117037 4.382294 3.350062 6.071914 4.189351 4.242607 5.180577 2.833129 4.085875 4.440237 2.983268 4.039602 2.663638 4.227074 0.000000 2.747545 2.836612 5.758753 5.013392 5.014131 5.528835 4.731639 4.744897 6.107046 5.443185 5.445073 3.404499 6.164508 7.177044 2.145492 3.836551 1.080988 3.387090 4.499032 2.145043 5.321264 7.169159 4.790401 6.294495 5.742952 6.421095 6.689762 5.236161 7.501059 6.961459 8.111482 4.917393 0.000000 5.577773 2.861327 4.719587 5.759943 5.691168 6.889544 6.372439 4.644122 5.418611 5.902093 5.253237 3.408465 4.964331 5.012659 3.852257 2.140914 3.389410 1.080694 5.334828 2.152023 7.173967 6.359887 5.598649 6.985392 4.791857 6.228949 5.867611 4.155235 5.140238 4.325479 6.002744 2.433776 4.286612 0.000000 3.997844 5.276069 4.562264 4.496967 2.124565 3.210155 2.134332 3.553675 5.770252 5.648826 2.822495 3.126505 6.495234 7.034667 3.290423 3.417241 3.754897 3.861540 1.078894 4.009775 3.120736 6.513251 5.839306 6.518459 2.610863 3.756870 7.424478 6.067502 7.781006 6.370140 7.653890 3.860751 4.377932 4.537730 0.000000 4.024749 8.163230 6.469544 4.967656 3.096200 2.082823 2.134804 5.166930 7.197989 6.313098 4.431358 5.435742 8.370482 9.381303 5.024268 6.550466 5.858961 7.219425 3.104121 6.904020 1.078606 7.700448 6.607462 6.626132 5.126499 4.635467 8.952090 8.135299 10.264000 9.082606 9.788346 7.114457 5.918086 8.165614 4.132983 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2844491 0.2735482 0.1712827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370173 0.000000 4.585837 6.679288 0.000000 2.966550 6.865493 2.245090 0.000000 3.392236 6.738718 3.684469 3.027680 0.000000 3.488316 7.706538 4.537934 3.288288 1.362344 0.000000 3.678997 6.693111 5.717430 4.796722 2.192956 2.261911 0.000000 3.277699 6.105112 1.421412 1.409610 2.513110 3.340272 4.425786 0.000000 4.862444 7.184592 1.460170 2.341820 4.759915 5.365586 6.732260 2.332779 0.000000 3.754217 7.049489 2.347252 1.437590 4.408699 4.722186 6.154930 2.260757 1.537671 0.000000 3.899434 6.797495 2.356231 2.416275 1.451475 2.461700 3.605155 1.537801 3.567121 3.595085 0.000000 2.786923 4.565201 2.431835 2.472841 3.025756 4.013118 4.334501 1.544167 3.173713 3.009637 2.556647 0.000000 5.571290 6.801000 2.465645 3.602764 5.904159 6.650915 7.736063 3.395018 1.520388 2.565752 4.734970 3.650296 0.000000 6.835315 7.361373 3.012410 4.768345 6.639241 7.531360 8.548113 4.256544 2.544494 3.929599 5.324525 4.532116 1.527989 0.000000 1.763165 4.015955 3.729788 3.026684 3.369587 4.093101 4.011737 2.623304 4.223450 3.607847 3.460849 1.400043 4.630672 5.692684 0.000000 4.051394 4.012393 2.756351 3.673318 3.965546 5.145483 5.186970 2.513193 3.600043 3.931880 3.316379 1.400920 3.624250 4.102741 2.387094 0.000000 2.672256 2.719085 4.836543 4.394721 4.481703 5.255169 4.656948 3.896818 5.307263 4.800252 4.664889 2.442762 5.398063 6.352111 1.395533 2.770484 0.000000 4.544061 2.730019 4.121577 4.868395 4.946588 6.116548 5.709106 3.821592 4.820644 5.053635 4.552783 2.446890 4.556675 4.960094 2.784653 1.388011 2.420500 0.000000 3.507696 6.074109 4.576241 4.059576 1.345234 2.211190 1.325862 3.382871 5.714029 5.365653 2.518183 3.297446 6.659711 7.354235 3.321395 4.021021 4.079338 4.669578 0.000000 3.976013 1.761776 4.972586 5.136806 5.144625 6.144096 5.460162 4.343677 5.536583 5.394867 5.092950 2.803465 5.349259 6.020704 2.395637 2.384775 1.386298 1.389353 4.679207 0.000000 3.612170 7.621802 5.621241 4.340447 2.093398 1.320211 1.362907 4.324555 6.480153 5.750940 3.492291 4.619941 7.662189 8.572790 4.368127 5.700272 5.286032 6.440213 2.099086 6.243107 0.000000 5.712162 8.256486 2.050080 2.915489 5.261637 5.745573 7.346610 3.061462 1.092703 2.184108 3.996327 4.151174 2.161069 2.772679 5.225118 4.564753 6.364417 5.827028 6.349731 6.601330 6.960813 0.000000 3.417094 6.354458 2.969077 2.085449 4.842322 5.208258 6.332866 2.724863 2.189233 1.095419 4.194918 2.888821 2.613114 4.113133 3.188215 3.760788 4.189260 4.650430 5.589866 4.808178 6.064242 3.034860 0.000000 4.340498 8.043829 3.202740 2.053713 5.049546 5.110123 6.774401 3.172432 2.209836 1.088125 4.307716 4.052064 3.222881 4.545181 4.526295 5.018580 5.730339 6.133251 6.108800 6.416727 6.178071 2.391997 1.786783 0.000000 4.638947 6.621749 2.543917 3.328804 2.070008 3.286733 3.945699 2.141205 3.960487 4.318376 1.089244 2.793426 4.916975 5.225071 3.850826 3.082237 4.850232 4.251978 2.697247 4.996018 4.131486 4.390905 4.854733 5.124422 0.000000 4.588778 7.855095 2.586552 2.584045 2.071842 2.590245 4.227248 2.143301 3.622288 3.702776 1.088141 3.480973 4.971506 5.505177 4.391397 4.246998 5.665659 5.547800 3.321422 6.132508 3.814010 3.752787 4.520489 4.188240 1.777520 0.000000 6.004285 7.438836 3.383954 4.080542 6.697260 7.301047 8.498671 4.197502 2.120377 2.779174 5.588172 4.475671 1.096310 2.166096 5.271234 4.583767 6.015871 5.420614 7.503339 6.066030 8.322842 2.493206 2.706775 3.122957 5.889220 5.737873 0.000000 5.031281 5.753350 2.715439 3.644307 5.739116 6.563155 7.361779 3.300699 2.138514 2.757701 4.728679 3.080592 1.094427 2.168403 3.910091 2.936132 4.486988 3.665059 6.304791 4.365866 7.432852 3.053215 2.424867 3.604174 4.874662 5.189083 1.761118 0.000000 7.481190 7.385429 4.010331 5.667172 7.553717 8.481786 9.366109 5.159538 3.490178 4.732860 6.288775 5.197873 2.172845 1.093211 6.249746 4.604519 6.717856 5.204837 8.170671 6.242409 9.467508 3.772320 4.718573 5.334393 6.143355 6.546404 2.504507 2.515302 0.000000 6.743506 6.967252 2.723297 4.781505 6.160167 7.182774 8.036041 3.971839 2.825973 4.247326 4.833447 4.183977 2.174216 1.093357 5.453198 3.543017 6.074439 4.416580 6.779993 5.620820 8.178393 3.142574 4.483939 5.007436 4.536333 5.096319 3.079056 2.521249 1.767452 0.000000 7.494426 8.423463 3.378999 5.111352 7.050964 7.850460 9.081274 4.734641 2.801052 4.252832 5.665201 5.294305 2.176094 1.094633 6.498962 4.996776 7.281345 5.961596 7.899464 7.030742 8.984551 2.582512 4.639715 4.662160 5.601788 5.638185 2.527919 3.081951 1.769384 1.769460 0.000000 4.921820 4.861860 2.369019 3.925968 4.271445 5.501353 5.759782 2.654000 3.345543 4.083352 3.317677 2.139276 3.321828 3.434231 3.367364 1.081446 3.851912 2.132128 4.495084 3.363230 6.205691 4.163239 4.120259 5.135845 2.869354 4.094585 4.384520 2.875601 3.998338 2.682966 4.261918 0.000000 2.767481 2.861677 5.805418 5.071215 5.089880 5.671683 4.874970 4.773507 6.184810 5.490394 5.485346 3.418041 6.289107 7.328192 2.153253 3.851926 1.081454 3.401771 4.577094 2.151786 5.501764 7.233653 4.799076 6.321248 5.756006 6.458042 6.803278 5.366547 7.658712 7.111547 8.254361 4.933360 0.000000 5.625665 2.880870 4.725015 5.788377 5.805628 7.041158 6.569438 4.664348 5.430264 5.879298 5.316325 3.423503 4.966038 5.071679 3.866588 2.151748 3.402471 1.081951 5.490001 2.156054 7.370501 6.377901 5.500556 6.959224 4.844966 6.274375 5.845654 4.109206 5.157549 4.435893 6.089244 2.462521 4.298430 0.000000 3.961782 5.391502 4.595721 4.521521 2.131461 3.237695 2.153164 3.566851 5.828405 5.683062 2.840330 3.162356 6.579352 7.128255 3.295223 3.516122 3.788876 3.980819 1.078394 4.091447 3.156759 6.536210 5.820453 6.549279 2.635486 3.785494 7.501521 6.134093 7.864388 6.449588 7.756576 3.974677 4.389553 4.683740 0.000000 4.154557 8.421004 6.553501 5.067244 3.133830 2.098808 2.153606 5.253762 7.304257 6.443589 4.480454 5.574738 8.524670 9.504076 5.191987 6.712765 6.062130 7.418277 3.140443 7.114599 1.078794 7.737195 6.744576 6.739409 5.171545 4.671687 9.111261 8.313146 10.405679 9.164859 9.883580 7.249648 6.131784 8.371710 4.169561 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781088 0.2643794 0.1655686 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= 586 585 586 586 586 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2049.8578552640 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 -0.0455523955 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 589 A 568 A 568 910 589 85 85 2066.4115114212 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 -0.0479851884 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 589 A 568 A 568 910 589 85 85 2059.8512833505 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 -0.0468295845 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 589 A 568 A 568 910 589 85 85 2060.5738366468 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 -0.0466047355 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 589 A 568 A 568 910 589 85 85 2060.4658753248 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 -0.0467805428 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 589 A 568 A 568 910 589 85 85 2061.4328300379 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 -0.0469936035 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 589 A 568 A 568 910 589 85 85 2060.7704905988 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 -0.0468683148 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 589 A 568 A 568 910 589 85 85 2060.6222294500 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 -0.0468331130 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 589 A 568 A 568 910 589 85 85 2061.0756538890 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 -0.0469231548 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 589 A 568 A 568 910 589 85 85 2059.9866946415 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 -0.0468006411 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 589 A 568 A 568 910 589 85 85 2058.7141214449 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 -0.0467133456 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 589 A 568 A 568 910 589 85 85 2060.0248171653 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 -0.0468293913 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 589 A 568 A 568 910 589 85 85 2060.9980532550 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 -0.0469162104 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 589 A 568 A 568 910 589 85 85 2059.5901377544 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 -0.0467761339 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 589 A 568 A 568 910 589 85 85 2058.2254004038 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 -0.0466529210 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 589 A 568 A 568 910 589 85 85 2060.1963126572 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 -0.0468395945 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 589 A 568 A 568 910 589 85 85 2059.3356215393 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 -0.0467562929 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 589 A 568 A 568 910 589 85 85 2060.1981930709 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 -0.0468391000 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 589 A 568 A 568 910 589 85 85 2059.4446983375 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 -0.0467656559 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 589 A 568 A 568 910 589 85 85 2060.2629265638 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 -0.0468448044 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 589 A 568 A 568 910 589 85 85 2055.5942612829 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 -0.0464080023 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 589 A 568 A 568 910 589 85 85 2058.8359432432 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 -0.0467092644 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 589 A 568 A 568 910 589 85 85 2060.9872121648 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 -0.0469151628 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 589 A 568 A 568 910 589 85 85 2059.2157911218 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 -0.0467442292 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 589 A 568 A 568 910 589 85 85 2059.3781155024 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 -0.0467578615 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 589 A 568 A 568 910 589 85 85 2058.9950673261 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 -0.0467260983 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 589 A 568 A 568 910 589 85 85 2059.3127634283 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 -0.0467552071 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 589 A 568 A 568 910 589 85 85 2059.2617110093 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 -0.0467496912 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 589 A 568 A 568 910 589 85 85 2059.1307447188 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 -0.0467422067 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 589 A 568 A 568 910 589 85 85 2059.2097851649 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 -0.0467440852 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 589 A 568 A 568 910 589 85 85 2059.4575511094 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 -0.0467714496 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 589 A 568 A 568 910 589 85 85 2054.6022909637 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 -0.0464870940 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 589 A 568 A 568 910 589 85 85 2058.7515226256 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 -0.0467282911 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 589 A 568 A 568 910 589 85 85 2059.1531171028 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 -0.0467421348 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 589 A 568 A 568 910 589 85 85 2059.0376651113 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 -0.0467307867 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 589 A 568 A 568 910 589 85 85 2059.2396295994 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 -0.0467513402 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 589 A 568 A 568 910 589 85 85 2059.2490847176 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 -0.0467512544 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 589 A 568 A 568 910 589 85 85 2056.7468441510 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 -0.0464587845 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 589 A 568 A 568 910 589 85 85 2058.2854898668 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 -0.0466625345 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 589 A 568 A 568 910 589 85 85 2058.8570377310 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 -0.0467206150 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 589 A 568 A 568 910 589 85 85 2059.1517054846 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 -0.0467496114 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 589 A 568 A 568 910 589 85 85 2059.1131817382 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 -0.0467458218 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 589 A 568 A 568 910 589 85 85 2057.5892829770 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 -0.0465373765 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 589 A 568 A 568 910 589 85 85 2057.4394063762 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 -0.0465302067 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 589 A 568 A 568 910 589 85 85 2058.1006833262 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 -0.0466123848 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 589 A 568 A 568 910 589 85 85 2058.5303475958 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 -0.0466661344 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 589 A 568 A 568 910 589 85 85 2059.2895022145 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 -0.0467584692 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 589 A 568 A 568 910 589 85 85 2059.3035356455 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 -0.0467595110 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 589 A 568 A 568 910 589 85 85 2059.0550160969 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 -0.0467461312 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 589 A 568 A 568 910 589 85 85 2058.8610165183 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 -0.0467118475 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 589 A 568 A 568 910 589 85 85 2058.9837383237 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 -0.0467530905 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 589 A 568 A 568 910 589 85 85 2059.8579621448 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 -0.0467891766 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 589 A 568 A 568 910 589 85 85 2058.9843239897 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 -0.0467101107 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 589 A 568 A 568 910 589 85 85 2059.2645155655 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 -0.0467457261 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 589 A 568 A 568 910 589 85 85 2058.9855161495 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 -0.0467234798 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 589 A 568 A 568 910 589 85 85 2059.0811454081 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 -0.0467444793 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 589 A 568 A 568 910 589 85 85 2058.0123855847 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 -0.0465847245 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 589 A 568 A 568 910 589 85 85 2063.1346991883 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 -0.0471977677 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 589 A 568 A 568 910 589 85 85 2058.9143690076 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 -0.0467179368 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 589 A 568 A 568 910 589 85 85 2059.6817633357 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 -0.0469266576 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 589 A 568 A 568 910 589 85 85 2057.0355143214 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 -0.0469171560 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 589 A 568 A 568 910 589 85 85 2061.1054813031 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 -0.0470893113 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 589 A 568 A 568 910 589 85 85 2058.9022500235 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 -0.0467189551 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 589 A 568 A 568 910 589 85 85 2058.9186679046 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 -0.0467242751 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 589 A 568 A 568 910 589 85 85 2058.6329903234 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 -0.0467070420 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 589 A 568 A 568 910 589 85 85 2058.8777091167 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 -0.0467217753 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 589 A 568 A 568 910 589 85 85 2058.8575607475 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 -0.0467205492 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= 568 RedAO= T EigKep= 1.03D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.55D-07 NBFU= 566 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44433422581 -1777.64300746867 -0.198673242860 -1777.90368530216 -0.260677833482 -1777.91932490009 -0.015639597937 -1777.93114071568 -0.011815815591 -1777.93151227823 -0.000371562549 -1777.93155127165 -0.000038993419 -1777.93155415894 -0.000002887291 -1777.93155442449 -0.000000265548 -1777.93155444695 -0.000000022460 -1777.93155444948 -0.000000002528 -1777.93155445000 -0.000000000524 -1777.93155444989 0.000000000112 -1777.93155445013 -0.000000000236 -1777.93155445003 0.000000000092 -1777.93155445 15 1.772930192845e+03 -8.353533826027e+03 2.718790855864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. -2.83837694e+00 2.06245792e-01 -6.68461627e-01 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001932795 -0.011236122 0.011242764 0.012265484 0.009319457 0.000927103 -0.005377740 0.003470440 -0.015313418 -0.000911364 -0.014224099 0.006480118 -0.004490633 0.008901920 -0.006246210 -0.012571304 -0.011319628 0.007820786 0.014751826 -0.003695619 0.000710130 0.010953133 -0.000717455 -0.007718274 -0.008681461 0.004028621 0.008201674 -0.006977290 0.005417485 0.010483231 -0.006088440 0.000089860 -0.006101193 0.000424881 0.001663777 -0.000524054 0.000693189 0.003301988 0.002170390 -0.001163683 0.002117831 -0.002425473 -0.000224076 0.005612628 -0.003679622 -0.002417983 0.001915129 -0.004102181 0.003915725 -0.000255752 0.003320956 -0.001185976 0.003315931 -0.003648651 0.004307527 0.012912641 -0.011149906 -0.006122045 -0.005048139 -0.000272905 0.006879620 -0.015423437 0.008545797 0.000541343 -0.000645237 -0.001005068 0.001837779 -0.000022502 -0.001444700 -0.000153190 -0.001294893 -0.000319232 0.000680256 0.002306233 0.000673826 -0.001084009 0.000795418 0.002098527 -0.001122064 -0.000239257 0.001656100 0.001429047 -0.001227535 -0.000605406 0.000172918 0.002499882 0.000643555 0.001687480 -0.001278188 -0.001505003 -0.002258879 -0.001185587 -0.000264354 -0.001557499 -0.001157841 0.000412029 0.000402499 -0.000009262 0.000294745 0.000588337 0.001029457 -0.000402367 -0.001125381 0.000640560 0.000660650 0.000049178 -0.000358707 0.000385638 0.015423437 0.005508348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93627968387 -1777.93628210965 -0.000002425778 -1777.93628210079 0.000000008866 -1777.93628214297 -0.000000042182 -1777.93628214360 -0.000000000629 -1777.93628214386 -0.000000000265 -1777.93628214378 0.000000000087 -1777.93628214403 -0.000000000254 -1777.93628214388 0.000000000147 -1777.93628214 9 1.772224773258e+03 -8.302880954078e+03 2.693903116508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT711245.600S Tue Jul 20 16:19:48 2021 -2.89842166e+00 -6.38102518e-01 -6.19051592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9362821 3.173E-9 5.771E-5 0.8983289,-8.4584202,7.5600913,-1.5719967,-2.0425731,-0.9279169 C01 [X(C14H15Cl2N3O2)] -1.9053012 2.2972108 -0.5328207 -0.000024428 -0.000144366 0.000055226 0.000030479 -0.000006311 0.000017299 -0.000121091 0.000118001 -0.000070875 0.000016806 -0.000006019 0.000142843 0.000141265 -0.000086678 -0.000114141 0.000027758 -0.000017417 0.000037638 -0.000005515 -0.000106494 -0.000108603 -0.000020548 0.000124733 0.000093699 0.000080486 -0.000042420 -0.000053085 -0.000056207 -0.000033582 0.000043629 -0.000050524 -0.000128644 0.000009882 0.000014122 -0.000020509 -0.000122004 -0.000063326 0.000058217 -0.000027653 -0.000015660 -0.000020223 0.000007415 -0.000027463 -0.000120665 0.000062118 -0.000037670 0.000011445 -0.000050495 0.000072427 0.000048916 0.000038978 -0.000037428 0.000012180 -0.000035085 0.000009495 0.000156416 0.000088997 0.000011620 0.000030970 -0.000015080 0.000031680 0.000024240 0.000065568 -0.000011378 0.000051875 -0.000026403 0.000090922 -0.000081528 0.000017036 0.000025670 -0.000003943 0.000004440 -0.000037059 -0.000004991 0.000057626 -0.000043541 0.000025449 -0.000030489 0.000000442 0.000007728 -0.000010575 0.000029569 -0.000001184 0.000029952 0.000004904 0.000021167 -0.000004725 0.000016909 -0.000012697 -0.000020213 -0.000017129 0.000012344 -0.000019637 0.000041037 0.000017038 -0.000035556 -0.000070823 0.000055797 -0.000060293 0.000047159 0.000029084 0.000001624 -0.000034318 0.000030970 0.000022958 -0.000018642 0.000001100 0.000007984 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF86 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF86 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF86/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 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7632 1.7618 1.4214 1.4602 1.4096 1.4376 1.3623 1.4515 1.3452 1.3202 1.3259 1.3629 1.5378 1.5442 1.5377 1.5204 1.0927 1.0954 1.0881 1.0892 1.0881 1.4 1.4009 1.528 1.0963 1.0944 1.0932 1.0934 1.0946 1.3955 1.388 1.0814 1.3863 1.0815 1.3894 1.082 1.0784 1.0788 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 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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.0961 105.1229 122.0251 109.5034 128.3839 102.5784 102.6382 104.9387 105.4768 110.105 110.0529 113.6091 112.105 103.0382 111.6172 105.9469 114.0709 111.1392 110.5187 103.7793 110.1024 108.0055 111.3849 113.5107 109.8285 114.3993 108.2781 108.4884 107.9684 108.1922 109.4432 125.9293 117.0731 116.9124 113.17 107.1414 108.6441 110.1723 110.4665 107.0069 110.8926 110.9933 111.0663 107.8647 107.9448 107.9411 123.1271 115.0634 121.8054 122.6499 118.4696 118.8781 118.8966 120.2247 120.8777 118.33 120.6867 120.9829 110.367 122.7726 126.8575 118.9946 119.6104 121.3949 114.9107 121.7343 123.3526 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 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 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 28.9776 145.2161 -93.6422 -7.3587 115.468 -124.177 -39.7752 -152.8164 80.548 34.3413 -84.9695 155.1119 -177.0967 -0.2338 89.4801 -150.0843 -31.3939 -86.7466 33.689 152.3795 0.4668 179.8825 177.0734 -3.5109 -0.0687 -179.5208 -0.4703 -179.8563 0.3378 179.7798 177.3884 56.7809 -61.5739 -69.9172 169.4753 51.1205 57.558 -63.0494 178.5957 153.0354 -30.4392 35.6754 -147.7992 -89.8751 86.6503 -16.2075 102.2225 -133.1931 -137.3798 -18.9498 105.6346 96.8654 -144.7047 -20.1202 61.5907 -176.7721 -61.4885 177.8735 -60.4893 54.7943 -56.0458 65.5914 -179.125 -1.4399 177.7869 -177.9703 1.2565 -177.6851 2.8894 -0.84 179.7345 178.3422 -61.7781 58.3133 58.4235 178.3032 -61.6055 -59.5919 60.2878 -179.6208 178.4398 -1.1974 -0.8454 179.5173 0.0155 -179.7581 179.4388 -0.3348 -179.9324 -0.0384 -0.2976 179.5965 -179.6647 0.4419 0.1082 -179.7852 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|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. 0.00223 0.00244 0.00295 0.00394 0.00703 0.01011 0.01052 0.01137 0.01632 0.01703 0.01763 0.02023 0.02302 0.02409 0.02478 0.02668 0.02991 0.03444 0.03521 0.03658 0.03723 0.03796 0.04266 0.04468 0.04511 0.04738 0.04788 0.04856 0.05202 0.05846 0.06533 0.06896 0.07179 0.07266 0.08562 0.08800 0.09213 0.10533 0.10643 0.10940 0.11151 0.11363 0.11889 0.11984 0.12028 0.12332 0.12590 0.13836 0.13881 0.14612 0.15261 0.15361 0.15715 0.17347 0.18143 0.18888 0.20046 0.20159 0.21052 0.21524 0.22470 0.23520 0.23913 0.24236 0.25176 0.25415 0.25662 0.26463 0.28492 0.28834 0.29847 0.30922 0.31691 0.32333 0.32660 0.33002 0.33226 0.33309 0.33480 0.33944 0.34204 0.34542 0.35062 0.35121 0.35559 0.36292 0.36427 0.36522 0.37094 0.37294 0.37421 0.38884 0.39650 0.41748 0.41936 0.42857 0.45620 0.46554 0.48859 0.50399 0.54935 0.56515 Angle between quadratic step and forces= 73.20 degrees. 1 2 3 0.01723245 0.00014412 0.00000001 0.00006804 0.00000081 0.00000081 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 R37 R38 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 A67 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 D93 D94 D95 D96 3.33190 3.32927 2.68608 2.75932 2.66378 2.71665 2.57446 2.74289 2.54212 2.49484 2.50552 2.57552 2.90602 2.91805 2.90578 2.87312 2.06491 2.07004 2.05626 2.05837 2.05629 2.64570 2.64735 2.88748 2.07172 2.06817 2.06587 2.06614 2.06856 2.63718 2.62296 2.04364 2.61972 2.04365 2.62550 2.04459 2.03787 2.03862 1.88663 1.83474 2.12974 1.91120 2.24072 1.79033 1.79137 1.83153 1.84092 1.92170 1.92079 1.98285 1.95660 1.79836 1.94809 1.84912 1.99091 1.93975 1.92892 1.81129 1.92165 1.88505 1.94403 1.98113 1.91687 1.99664 1.88981 1.89348 1.88440 1.88831 1.91014 2.19788 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2.05624 2.64583 2.64749 2.88756 2.07169 2.06825 2.06593 2.06619 2.06860 2.63728 2.62306 2.04368 2.61975 2.04339 2.62556 2.04465 2.03784 2.03860 1.88606 1.83475 2.13045 1.91137 2.23971 1.79028 1.79143 1.83127 1.84098 1.92179 1.92119 1.98306 1.95611 1.79856 1.94827 1.84881 1.99133 1.94014 1.92806 1.81154 1.92085 1.88491 1.94460 1.98127 1.91680 1.99712 1.88953 1.89432 1.88261 1.88928 1.90988 2.19742 2.04341 2.04085 1.97494 1.86991 1.89655 1.92302 1.92794 1.86749 1.93541 1.93700 1.93881 1.88255 1.88397 1.88388 2.14922 2.00840 2.12547 2.14052 2.06798 2.07465 2.07532 2.09844 2.10940 2.06513 2.10686 2.11118 1.92608 2.14250 2.21455 2.07655 2.08778 2.11885 2.00557 2.12450 2.15307 0.51016 2.53927 -1.63010 -0.13402 2.01044 -2.17329 -0.69535 -2.66842 1.40474 0.59689 -1.48589 2.70496 -3.08924 -0.00471 1.57182 -2.61155 -0.54001 -1.50119 0.59862 2.67016 0.00918 3.14056 3.08912 -0.06268 -0.00116 -3.13309 -0.00914 -3.14000 0.00645 3.13821 3.07730 0.97364 -1.09128 -1.23908 2.94044 0.87552 0.98599 -1.11767 3.10059 2.66680 -0.53562 0.61861 -2.58381 -1.57296 1.50781 -0.27806 1.78841 -2.31990 -2.39350 -0.32704 1.84784 1.69535 -2.52137 -0.34649 1.07009 -3.09013 -1.07806 3.10028 -1.05995 0.95213 -0.98223 1.14073 -3.13038 -0.02192 3.10457 -3.10277 0.02373 -3.10190 0.04926 -0.01556 3.13559 3.11308 -1.07802 1.01801 1.02024 3.11233 -1.07483 -1.03941 1.05268 -3.13448 3.11145 -0.02333 -0.01619 3.13222 -0.00007 -3.13764 3.13192 -0.00565 -3.13980 -0.00056 -0.00506 3.13417 -3.13549 0.00847 0.00206 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000055 0.084249 0.017231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.223889e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2058.8575607475 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 -0.0467205492 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370173 0.000000 4.585837 6.679288 0.000000 2.966550 6.865493 2.245090 0.000000 3.392236 6.738718 3.684469 3.027680 0.000000 3.488316 7.706538 4.537934 3.288288 1.362344 0.000000 3.678997 6.693111 5.717430 4.796722 2.192956 2.261911 0.000000 3.277699 6.105112 1.421412 1.409610 2.513110 3.340272 4.425786 0.000000 4.862444 7.184592 1.460170 2.341820 4.759915 5.365586 6.732260 2.332779 0.000000 3.754217 7.049489 2.347252 1.437590 4.408699 4.722186 6.154930 2.260757 1.537671 0.000000 3.899434 6.797495 2.356231 2.416275 1.451475 2.461700 3.605155 1.537801 3.567121 3.595085 0.000000 2.786923 4.565201 2.431835 2.472841 3.025756 4.013118 4.334501 1.544167 3.173713 3.009637 2.556647 0.000000 5.571290 6.801000 2.465645 3.602764 5.904159 6.650915 7.736063 3.395018 1.520388 2.565752 4.734970 3.650296 0.000000 6.835315 7.361373 3.012410 4.768345 6.639241 7.531360 8.548113 4.256544 2.544494 3.929599 5.324525 4.532116 1.527989 0.000000 1.763165 4.015955 3.729788 3.026684 3.369587 4.093101 4.011737 2.623304 4.223450 3.607847 3.460849 1.400043 4.630672 5.692684 0.000000 4.051394 4.012393 2.756351 3.673318 3.965546 5.145483 5.186970 2.513193 3.600043 3.931880 3.316379 1.400920 3.624250 4.102741 2.387094 0.000000 2.672256 2.719085 4.836543 4.394721 4.481703 5.255169 4.656948 3.896818 5.307263 4.800252 4.664889 2.442762 5.398063 6.352111 1.395533 2.770484 0.000000 4.544061 2.730019 4.121577 4.868395 4.946588 6.116548 5.709106 3.821592 4.820644 5.053635 4.552783 2.446890 4.556675 4.960094 2.784653 1.388011 2.420500 0.000000 3.507696 6.074109 4.576241 4.059576 1.345234 2.211190 1.325862 3.382871 5.714029 5.365653 2.518183 3.297446 6.659711 7.354235 3.321395 4.021021 4.079338 4.669578 0.000000 3.976013 1.761776 4.972586 5.136806 5.144625 6.144096 5.460162 4.343677 5.536583 5.394867 5.092950 2.803465 5.349259 6.020704 2.395637 2.384775 1.386298 1.389353 4.679207 0.000000 3.612170 7.621802 5.621241 4.340447 2.093398 1.320211 1.362907 4.324555 6.480153 5.750940 3.492291 4.619941 7.662189 8.572790 4.368127 5.700272 5.286032 6.440213 2.099086 6.243107 0.000000 5.712162 8.256486 2.050080 2.915489 5.261637 5.745573 7.346610 3.061462 1.092703 2.184108 3.996327 4.151174 2.161069 2.772679 5.225118 4.564753 6.364417 5.827028 6.349731 6.601330 6.960813 0.000000 3.417094 6.354458 2.969077 2.085449 4.842322 5.208258 6.332866 2.724863 2.189233 1.095419 4.194918 2.888821 2.613114 4.113133 3.188215 3.760788 4.189260 4.650430 5.589866 4.808178 6.064242 3.034860 0.000000 4.340498 8.043829 3.202740 2.053713 5.049546 5.110123 6.774401 3.172432 2.209836 1.088125 4.307716 4.052064 3.222881 4.545181 4.526295 5.018580 5.730339 6.133251 6.108800 6.416727 6.178071 2.391997 1.786783 0.000000 4.638947 6.621749 2.543917 3.328804 2.070008 3.286733 3.945699 2.141205 3.960487 4.318376 1.089244 2.793426 4.916975 5.225071 3.850826 3.082237 4.850232 4.251978 2.697247 4.996018 4.131486 4.390905 4.854733 5.124422 0.000000 4.588778 7.855095 2.586552 2.584045 2.071842 2.590245 4.227248 2.143301 3.622288 3.702776 1.088141 3.480973 4.971506 5.505177 4.391397 4.246998 5.665659 5.547800 3.321422 6.132508 3.814010 3.752787 4.520489 4.188240 1.777520 0.000000 6.004285 7.438836 3.383954 4.080542 6.697260 7.301047 8.498671 4.197502 2.120377 2.779174 5.588172 4.475671 1.096310 2.166096 5.271234 4.583767 6.015871 5.420614 7.503339 6.066030 8.322842 2.493206 2.706775 3.122957 5.889220 5.737873 0.000000 5.031281 5.753350 2.715439 3.644307 5.739116 6.563155 7.361779 3.300699 2.138514 2.757701 4.728679 3.080592 1.094427 2.168403 3.910091 2.936132 4.486988 3.665059 6.304791 4.365866 7.432852 3.053215 2.424867 3.604174 4.874662 5.189083 1.761118 0.000000 7.481190 7.385429 4.010331 5.667172 7.553717 8.481786 9.366109 5.159538 3.490178 4.732860 6.288775 5.197873 2.172845 1.093211 6.249746 4.604519 6.717856 5.204837 8.170671 6.242409 9.467508 3.772320 4.718573 5.334393 6.143355 6.546404 2.504507 2.515302 0.000000 6.743506 6.967252 2.723297 4.781505 6.160167 7.182774 8.036041 3.971839 2.825973 4.247326 4.833447 4.183977 2.174216 1.093357 5.453198 3.543017 6.074439 4.416580 6.779993 5.620820 8.178393 3.142574 4.483939 5.007436 4.536333 5.096319 3.079056 2.521249 1.767452 0.000000 7.494426 8.423463 3.378999 5.111352 7.050964 7.850460 9.081274 4.734641 2.801052 4.252832 5.665201 5.294305 2.176094 1.094633 6.498962 4.996776 7.281345 5.961596 7.899464 7.030742 8.984551 2.582512 4.639715 4.662160 5.601788 5.638185 2.527919 3.081951 1.769384 1.769460 0.000000 4.921820 4.861860 2.369019 3.925968 4.271445 5.501353 5.759782 2.654000 3.345543 4.083352 3.317677 2.139276 3.321828 3.434231 3.367364 1.081446 3.851912 2.132128 4.495084 3.363230 6.205691 4.163239 4.120259 5.135845 2.869354 4.094585 4.384520 2.875601 3.998338 2.682966 4.261918 0.000000 2.767481 2.861677 5.805418 5.071215 5.089880 5.671683 4.874970 4.773507 6.184810 5.490394 5.485346 3.418041 6.289107 7.328192 2.153253 3.851926 1.081454 3.401771 4.577094 2.151786 5.501764 7.233653 4.799076 6.321248 5.756006 6.458042 6.803278 5.366547 7.658712 7.111547 8.254361 4.933360 0.000000 5.625665 2.880870 4.725015 5.788377 5.805628 7.041158 6.569438 4.664348 5.430264 5.879298 5.316325 3.423503 4.966038 5.071679 3.866588 2.151748 3.402471 1.081951 5.490001 2.156054 7.370501 6.377901 5.500556 6.959224 4.844966 6.274375 5.845654 4.109206 5.157549 4.435893 6.089244 2.462521 4.298430 0.000000 3.961782 5.391502 4.595721 4.521521 2.131461 3.237695 2.153164 3.566851 5.828405 5.683062 2.840330 3.162356 6.579352 7.128255 3.295223 3.516122 3.788876 3.980819 1.078394 4.091447 3.156759 6.536210 5.820453 6.549279 2.635486 3.785494 7.501521 6.134093 7.864388 6.449588 7.756576 3.974677 4.389553 4.683740 0.000000 4.154557 8.421004 6.553501 5.067244 3.133830 2.098808 2.153606 5.253762 7.304257 6.443589 4.480454 5.574738 8.524670 9.504076 5.191987 6.712765 6.062130 7.418277 3.140443 7.114599 1.078794 7.737195 6.744576 6.739409 5.171545 4.671687 9.111261 8.313146 10.405679 9.164859 9.883580 7.249648 6.131784 8.371710 4.169561 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781088 0.2643794 0.1655686 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= 568 RedAO= T EigKep= 1.03D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.55D-07 NBFU= 566 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93628214372 -1777.93628214392 -0.000000000195 -1777.93628214 2 1.772224773075e+03 -8.302880952729e+03 2.693903115341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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= 6606028800 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= 830000000 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= 4.09D-14 1.00D-09 XBig12= 2.32D+02 6.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 4.87D+01 1.08D+00. 108 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.02D-01 5.83D-02. 108 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.55D-03 5.45D-03. 108 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 7.86D-06 2.96D-04. 99 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.68D-08 1.01D-05. 50 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 2.71D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 3.97D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.256 -6.336 334.350 45.089 -10.054 261.655 304.814 -6.620 355.567 55.581 -11.243 283.407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111717.400S Tue Jul 20 18:16:28 2021 -2.89842158e+00 -6.38102634e-01 -6.19051547e-01 2.94256271e+02 -6.33591121e+00 3.34350085e+02 4.50891448e+01 -1.00539232e+01 2.61655331e+02 -11.6133 -0.0032 -0.0013 0.0006 1.1938 10.3585 21.9078 35.1397 42.4347 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 21.0313 35.0806 42.2708 67.0597 80.2904 95.3367 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319.9100215|20.2171883|312.8031229|14.3420859|-41.4754699|257.5485425 -0.000024428 -0.000144365 0.000055223 0.000030480 -0.000006311 0.000017299 -0.000121089 0.000118000 -0.000070872 0.000016808 -0.000006018 0.000142841 0.000141260 -0.000086683 -0.000114139 0.000027761 -0.000017416 0.000037639 -0.000005515 -0.000106495 -0.000108603 -0.000020542 0.000124727 0.000093696 0.000080484 -0.000042416 -0.000053083 -0.000056211 -0.000033579 0.000043628 -0.000050527 -0.000128636 0.000009882 0.000014117 -0.000020507 -0.000122006 -0.000063325 0.000058213 -0.000027653 -0.000015660 -0.000020223 0.000007416 -0.000027467 -0.000120668 0.000062119 -0.000037668 0.000011444 -0.000050492 0.000072429 0.000048917 0.000038977 -0.000037430 0.000012178 -0.000035085 0.000009500 0.000156416 0.000088996 0.000011621 0.000030971 -0.000015080 0.000031677 0.000024240 0.000065568 -0.000011377 0.000051875 -0.000026402 0.000090922 -0.000081528 0.000017036 0.000025670 -0.000003943 0.000004440 -0.000037059 -0.000004992 0.000057627 -0.000043540 0.000025449 -0.000030489 0.000000443 0.000007728 -0.000010575 0.000029568 -0.000001184 0.000029952 0.000004903 0.000021168 -0.000004726 0.000016909 -0.000012697 -0.000020213 -0.000017129 0.000012344 -0.000019637 0.000041037 0.000017038 -0.000035556 -0.000070823 0.000055797 -0.000060293 0.000047159 0.000029084 0.000001625 -0.000034317 0.000030972 0.000022957 -0.000018642 0.000001100 0.000007983 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF86/o #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 etaconazole_RR CONF86 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2058.8575607475 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 -0.0467205492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370173 0.000000 4.585837 6.679288 0.000000 2.966550 6.865493 2.245090 0.000000 3.392236 6.738718 3.684469 3.027680 0.000000 3.488316 7.706538 4.537934 3.288288 1.362344 0.000000 3.678997 6.693111 5.717430 4.796722 2.192956 2.261911 0.000000 3.277699 6.105112 1.421412 1.409610 2.513110 3.340272 4.425786 0.000000 4.862444 7.184592 1.460170 2.341820 4.759915 5.365586 6.732260 2.332779 0.000000 3.754217 7.049489 2.347252 1.437590 4.408699 4.722186 6.154930 2.260757 1.537671 0.000000 3.899434 6.797495 2.356231 2.416275 1.451475 2.461700 3.605155 1.537801 3.567121 3.595085 0.000000 2.786923 4.565201 2.431835 2.472841 3.025756 4.013118 4.334501 1.544167 3.173713 3.009637 2.556647 0.000000 5.571290 6.801000 2.465645 3.602764 5.904159 6.650915 7.736063 3.395018 1.520388 2.565752 4.734970 3.650296 0.000000 6.835315 7.361373 3.012410 4.768345 6.639241 7.531360 8.548113 4.256544 2.544494 3.929599 5.324525 4.532116 1.527989 0.000000 1.763165 4.015955 3.729788 3.026684 3.369587 4.093101 4.011737 2.623304 4.223450 3.607847 3.460849 1.400043 4.630672 5.692684 0.000000 4.051394 4.012393 2.756351 3.673318 3.965546 5.145483 5.186970 2.513193 3.600043 3.931880 3.316379 1.400920 3.624250 4.102741 2.387094 0.000000 2.672256 2.719085 4.836543 4.394721 4.481703 5.255169 4.656948 3.896818 5.307263 4.800252 4.664889 2.442762 5.398063 6.352111 1.395533 2.770484 0.000000 4.544061 2.730019 4.121577 4.868395 4.946588 6.116548 5.709106 3.821592 4.820644 5.053635 4.552783 2.446890 4.556675 4.960094 2.784653 1.388011 2.420500 0.000000 3.507696 6.074109 4.576241 4.059576 1.345234 2.211190 1.325862 3.382871 5.714029 5.365653 2.518183 3.297446 6.659711 7.354235 3.321395 4.021021 4.079338 4.669578 0.000000 3.976013 1.761776 4.972586 5.136806 5.144625 6.144096 5.460162 4.343677 5.536583 5.394867 5.092950 2.803465 5.349259 6.020704 2.395637 2.384775 1.386298 1.389353 4.679207 0.000000 3.612170 7.621802 5.621241 4.340447 2.093398 1.320211 1.362907 4.324555 6.480153 5.750940 3.492291 4.619941 7.662189 8.572790 4.368127 5.700272 5.286032 6.440213 2.099086 6.243107 0.000000 5.712162 8.256486 2.050080 2.915489 5.261637 5.745573 7.346610 3.061462 1.092703 2.184108 3.996327 4.151174 2.161069 2.772679 5.225118 4.564753 6.364417 5.827028 6.349731 6.601330 6.960813 0.000000 3.417094 6.354458 2.969077 2.085449 4.842322 5.208258 6.332866 2.724863 2.189233 1.095419 4.194918 2.888821 2.613114 4.113133 3.188215 3.760788 4.189260 4.650430 5.589866 4.808178 6.064242 3.034860 0.000000 4.340498 8.043829 3.202740 2.053713 5.049546 5.110123 6.774401 3.172432 2.209836 1.088125 4.307716 4.052064 3.222881 4.545181 4.526295 5.018580 5.730339 6.133251 6.108800 6.416727 6.178071 2.391997 1.786783 0.000000 4.638947 6.621749 2.543917 3.328804 2.070008 3.286733 3.945699 2.141205 3.960487 4.318376 1.089244 2.793426 4.916975 5.225071 3.850826 3.082237 4.850232 4.251978 2.697247 4.996018 4.131486 4.390905 4.854733 5.124422 0.000000 4.588778 7.855095 2.586552 2.584045 2.071842 2.590245 4.227248 2.143301 3.622288 3.702776 1.088141 3.480973 4.971506 5.505177 4.391397 4.246998 5.665659 5.547800 3.321422 6.132508 3.814010 3.752787 4.520489 4.188240 1.777520 0.000000 6.004285 7.438836 3.383954 4.080542 6.697260 7.301047 8.498671 4.197502 2.120377 2.779174 5.588172 4.475671 1.096310 2.166096 5.271234 4.583767 6.015871 5.420614 7.503339 6.066030 8.322842 2.493206 2.706775 3.122957 5.889220 5.737873 0.000000 5.031281 5.753350 2.715439 3.644307 5.739116 6.563155 7.361779 3.300699 2.138514 2.757701 4.728679 3.080592 1.094427 2.168403 3.910091 2.936132 4.486988 3.665059 6.304791 4.365866 7.432852 3.053215 2.424867 3.604174 4.874662 5.189083 1.761118 0.000000 7.481190 7.385429 4.010331 5.667172 7.553717 8.481786 9.366109 5.159538 3.490178 4.732860 6.288775 5.197873 2.172845 1.093211 6.249746 4.604519 6.717856 5.204837 8.170671 6.242409 9.467508 3.772320 4.718573 5.334393 6.143355 6.546404 2.504507 2.515302 0.000000 6.743506 6.967252 2.723297 4.781505 6.160167 7.182774 8.036041 3.971839 2.825973 4.247326 4.833447 4.183977 2.174216 1.093357 5.453198 3.543017 6.074439 4.416580 6.779993 5.620820 8.178393 3.142574 4.483939 5.007436 4.536333 5.096319 3.079056 2.521249 1.767452 0.000000 7.494426 8.423463 3.378999 5.111352 7.050964 7.850460 9.081274 4.734641 2.801052 4.252832 5.665201 5.294305 2.176094 1.094633 6.498962 4.996776 7.281345 5.961596 7.899464 7.030742 8.984551 2.582512 4.639715 4.662160 5.601788 5.638185 2.527919 3.081951 1.769384 1.769460 0.000000 4.921820 4.861860 2.369019 3.925968 4.271445 5.501353 5.759782 2.654000 3.345543 4.083352 3.317677 2.139276 3.321828 3.434231 3.367364 1.081446 3.851912 2.132128 4.495084 3.363230 6.205691 4.163239 4.120259 5.135845 2.869354 4.094585 4.384520 2.875601 3.998338 2.682966 4.261918 0.000000 2.767481 2.861677 5.805418 5.071215 5.089880 5.671683 4.874970 4.773507 6.184810 5.490394 5.485346 3.418041 6.289107 7.328192 2.153253 3.851926 1.081454 3.401771 4.577094 2.151786 5.501764 7.233653 4.799076 6.321248 5.756006 6.458042 6.803278 5.366547 7.658712 7.111547 8.254361 4.933360 0.000000 5.625665 2.880870 4.725015 5.788377 5.805628 7.041158 6.569438 4.664348 5.430264 5.879298 5.316325 3.423503 4.966038 5.071679 3.866588 2.151748 3.402471 1.081951 5.490001 2.156054 7.370501 6.377901 5.500556 6.959224 4.844966 6.274375 5.845654 4.109206 5.157549 4.435893 6.089244 2.462521 4.298430 0.000000 3.961782 5.391502 4.595721 4.521521 2.131461 3.237695 2.153164 3.566851 5.828405 5.683062 2.840330 3.162356 6.579352 7.128255 3.295223 3.516122 3.788876 3.980819 1.078394 4.091447 3.156759 6.536210 5.820453 6.549279 2.635486 3.785494 7.501521 6.134093 7.864388 6.449588 7.756576 3.974677 4.389553 4.683740 0.000000 4.154557 8.421004 6.553501 5.067244 3.133830 2.098808 2.153606 5.253762 7.304257 6.443589 4.480454 5.574738 8.524670 9.504076 5.191987 6.712765 6.062130 7.418277 3.140443 7.114599 1.078794 7.737195 6.744576 6.739409 5.171545 4.671687 9.111261 8.313146 10.405679 9.164859 9.883580 7.249648 6.131784 8.371710 4.169561 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781088 0.2643794 0.1655686 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= 568 RedAO= T EigKep= 1.03D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.55D-07 NBFU= 566 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93628214395 -1777.93628214399 -0.000000000042 -1777.93628214 2 1.772224773146e+03 -8.302880953299e+03 2.693903115841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1679.500S Tue Jul 20 18:18:19 2021 GINC-DUBNIO PAULAPLA 20-Jul-2021 0 Wavefunction etaconazole_RRCONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9362821 RMSD=2.509e-10 Dipole=-1.9053013,2.2972107,-0.5328207 Quadrupole=0.8983287,-8.4584198,7.5600911,-1.5719968,-2.042573,-0.9279173 PG=C01 [X(C14H15Cl2N3O2)] 0 0.946367436 -1.1902934174 1.861266765 0 3.4818563552 3.2154843484 0.1294541857 0 -2.4509997962 0.3021795601 -0.8332313514 0 -1.8321939533 -1.0748832183 0.8284565292 0 0.0140710789 -2.4165086789 -1.1610643096 0 -0.119912904 -3.5726482963 -0.4529883375 0 2.0467870737 -3.2235724267 -1.0005285799 0 -1.3593545771 -0.4723917288 -0.3549404967 0 -3.2513617501 0.7160005329 0.3157977691 0 -2.613036528 -0.0590442126 1.4803921396 0 -1.1140059822 -1.5437853566 -1.4304643938 0 -0.1236688417 0.4281929948 -0.1393489321 0 -3.2368792363 2.2258507004 0.4939037029 0 -3.8290604471 2.9774566267 -0.6973808495 0 0.9150531404 0.1939714063 0.7696715216 0 0.0052892204 1.5446903451 -0.9756380006 0 2.0174905216 1.0446401806 0.8619083267 0 1.0930739199 2.40464861 -0.9142252629 0 1.3094917025 -2.2266721254 -1.4700974723 0 2.0903512269 2.1408684544 0.0164513481 0 1.1225791802 -4.0137033063 -0.3848586647 0 -4.2664002436 0.3634787315 0.1172382317 0 -1.9639827486 0.5867173997 2.0817767617 0 -3.3391836601 -0.5533486584 2.1225673617 0 -0.9340243068 -1.035051443 -2.3766399838 0 -2.0108752676 -2.1544867609 -1.5124442717 0 -3.8069616125 2.4494216493 1.4032534005 0 -2.206408327 2.5469133474 0.6750632408 0 -3.8269758339 4.0558604941 -0.5180762351 0 -3.2520867363 2.787478515 -1.6064675154 0 -4.8626008748 2.6684672814 -0.8832327822 0 -0.780588626 1.7468349094 -1.6905226222 0 2.8017530418 0.8436090479 1.5788885251 0 1.1584122462 3.2602812342 -1.573194929 0 1.6567189213 -1.3742237262 -2.0319690461 0 1.3704622083 -4.9365176484 0.1159044697 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF86/o #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 etaconazole_RR CONF86 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2058.8575607475 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 -0.0467205492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370173 0.000000 4.585837 6.679288 0.000000 2.966550 6.865493 2.245090 0.000000 3.392236 6.738718 3.684469 3.027680 0.000000 3.488316 7.706538 4.537934 3.288288 1.362344 0.000000 3.678997 6.693111 5.717430 4.796722 2.192956 2.261911 0.000000 3.277699 6.105112 1.421412 1.409610 2.513110 3.340272 4.425786 0.000000 4.862444 7.184592 1.460170 2.341820 4.759915 5.365586 6.732260 2.332779 0.000000 3.754217 7.049489 2.347252 1.437590 4.408699 4.722186 6.154930 2.260757 1.537671 0.000000 3.899434 6.797495 2.356231 2.416275 1.451475 2.461700 3.605155 1.537801 3.567121 3.595085 0.000000 2.786923 4.565201 2.431835 2.472841 3.025756 4.013118 4.334501 1.544167 3.173713 3.009637 2.556647 0.000000 5.571290 6.801000 2.465645 3.602764 5.904159 6.650915 7.736063 3.395018 1.520388 2.565752 4.734970 3.650296 0.000000 6.835315 7.361373 3.012410 4.768345 6.639241 7.531360 8.548113 4.256544 2.544494 3.929599 5.324525 4.532116 1.527989 0.000000 1.763165 4.015955 3.729788 3.026684 3.369587 4.093101 4.011737 2.623304 4.223450 3.607847 3.460849 1.400043 4.630672 5.692684 0.000000 4.051394 4.012393 2.756351 3.673318 3.965546 5.145483 5.186970 2.513193 3.600043 3.931880 3.316379 1.400920 3.624250 4.102741 2.387094 0.000000 2.672256 2.719085 4.836543 4.394721 4.481703 5.255169 4.656948 3.896818 5.307263 4.800252 4.664889 2.442762 5.398063 6.352111 1.395533 2.770484 0.000000 4.544061 2.730019 4.121577 4.868395 4.946588 6.116548 5.709106 3.821592 4.820644 5.053635 4.552783 2.446890 4.556675 4.960094 2.784653 1.388011 2.420500 0.000000 3.507696 6.074109 4.576241 4.059576 1.345234 2.211190 1.325862 3.382871 5.714029 5.365653 2.518183 3.297446 6.659711 7.354235 3.321395 4.021021 4.079338 4.669578 0.000000 3.976013 1.761776 4.972586 5.136806 5.144625 6.144096 5.460162 4.343677 5.536583 5.394867 5.092950 2.803465 5.349259 6.020704 2.395637 2.384775 1.386298 1.389353 4.679207 0.000000 3.612170 7.621802 5.621241 4.340447 2.093398 1.320211 1.362907 4.324555 6.480153 5.750940 3.492291 4.619941 7.662189 8.572790 4.368127 5.700272 5.286032 6.440213 2.099086 6.243107 0.000000 5.712162 8.256486 2.050080 2.915489 5.261637 5.745573 7.346610 3.061462 1.092703 2.184108 3.996327 4.151174 2.161069 2.772679 5.225118 4.564753 6.364417 5.827028 6.349731 6.601330 6.960813 0.000000 3.417094 6.354458 2.969077 2.085449 4.842322 5.208258 6.332866 2.724863 2.189233 1.095419 4.194918 2.888821 2.613114 4.113133 3.188215 3.760788 4.189260 4.650430 5.589866 4.808178 6.064242 3.034860 0.000000 4.340498 8.043829 3.202740 2.053713 5.049546 5.110123 6.774401 3.172432 2.209836 1.088125 4.307716 4.052064 3.222881 4.545181 4.526295 5.018580 5.730339 6.133251 6.108800 6.416727 6.178071 2.391997 1.786783 0.000000 4.638947 6.621749 2.543917 3.328804 2.070008 3.286733 3.945699 2.141205 3.960487 4.318376 1.089244 2.793426 4.916975 5.225071 3.850826 3.082237 4.850232 4.251978 2.697247 4.996018 4.131486 4.390905 4.854733 5.124422 0.000000 4.588778 7.855095 2.586552 2.584045 2.071842 2.590245 4.227248 2.143301 3.622288 3.702776 1.088141 3.480973 4.971506 5.505177 4.391397 4.246998 5.665659 5.547800 3.321422 6.132508 3.814010 3.752787 4.520489 4.188240 1.777520 0.000000 6.004285 7.438836 3.383954 4.080542 6.697260 7.301047 8.498671 4.197502 2.120377 2.779174 5.588172 4.475671 1.096310 2.166096 5.271234 4.583767 6.015871 5.420614 7.503339 6.066030 8.322842 2.493206 2.706775 3.122957 5.889220 5.737873 0.000000 5.031281 5.753350 2.715439 3.644307 5.739116 6.563155 7.361779 3.300699 2.138514 2.757701 4.728679 3.080592 1.094427 2.168403 3.910091 2.936132 4.486988 3.665059 6.304791 4.365866 7.432852 3.053215 2.424867 3.604174 4.874662 5.189083 1.761118 0.000000 7.481190 7.385429 4.010331 5.667172 7.553717 8.481786 9.366109 5.159538 3.490178 4.732860 6.288775 5.197873 2.172845 1.093211 6.249746 4.604519 6.717856 5.204837 8.170671 6.242409 9.467508 3.772320 4.718573 5.334393 6.143355 6.546404 2.504507 2.515302 0.000000 6.743506 6.967252 2.723297 4.781505 6.160167 7.182774 8.036041 3.971839 2.825973 4.247326 4.833447 4.183977 2.174216 1.093357 5.453198 3.543017 6.074439 4.416580 6.779993 5.620820 8.178393 3.142574 4.483939 5.007436 4.536333 5.096319 3.079056 2.521249 1.767452 0.000000 7.494426 8.423463 3.378999 5.111352 7.050964 7.850460 9.081274 4.734641 2.801052 4.252832 5.665201 5.294305 2.176094 1.094633 6.498962 4.996776 7.281345 5.961596 7.899464 7.030742 8.984551 2.582512 4.639715 4.662160 5.601788 5.638185 2.527919 3.081951 1.769384 1.769460 0.000000 4.921820 4.861860 2.369019 3.925968 4.271445 5.501353 5.759782 2.654000 3.345543 4.083352 3.317677 2.139276 3.321828 3.434231 3.367364 1.081446 3.851912 2.132128 4.495084 3.363230 6.205691 4.163239 4.120259 5.135845 2.869354 4.094585 4.384520 2.875601 3.998338 2.682966 4.261918 0.000000 2.767481 2.861677 5.805418 5.071215 5.089880 5.671683 4.874970 4.773507 6.184810 5.490394 5.485346 3.418041 6.289107 7.328192 2.153253 3.851926 1.081454 3.401771 4.577094 2.151786 5.501764 7.233653 4.799076 6.321248 5.756006 6.458042 6.803278 5.366547 7.658712 7.111547 8.254361 4.933360 0.000000 5.625665 2.880870 4.725015 5.788377 5.805628 7.041158 6.569438 4.664348 5.430264 5.879298 5.316325 3.423503 4.966038 5.071679 3.866588 2.151748 3.402471 1.081951 5.490001 2.156054 7.370501 6.377901 5.500556 6.959224 4.844966 6.274375 5.845654 4.109206 5.157549 4.435893 6.089244 2.462521 4.298430 0.000000 3.961782 5.391502 4.595721 4.521521 2.131461 3.237695 2.153164 3.566851 5.828405 5.683062 2.840330 3.162356 6.579352 7.128255 3.295223 3.516122 3.788876 3.980819 1.078394 4.091447 3.156759 6.536210 5.820453 6.549279 2.635486 3.785494 7.501521 6.134093 7.864388 6.449588 7.756576 3.974677 4.389553 4.683740 0.000000 4.154557 8.421004 6.553501 5.067244 3.133830 2.098808 2.153606 5.253762 7.304257 6.443589 4.480454 5.574738 8.524670 9.504076 5.191987 6.712765 6.062130 7.418277 3.140443 7.114599 1.078794 7.737195 6.744576 6.739409 5.171545 4.671687 9.111261 8.313146 10.405679 9.164859 9.883580 7.249648 6.131784 8.371710 4.169561 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781088 0.2643794 0.1655686 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= 568 RedAO= T EigKep= 1.03D-06 NBF= 568 NBsUse= 566 1.00D-06 EigRej= 5.55D-07 NBFU= 566 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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93628214394 -1777.93628214402 -0.000000000075 -1777.93628214 2 1.772224773146e+03 -8.302880953299e+03 2.693903115841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 4.9824 248.84 0.0044 0.000 84 86 0.33111 84 87 -0.27524 85 86 0.39408 85 87 0.38933 -1777.75318157 2 Singlet-A 5.4852 226.03 0.0705 0.000 83 86 -0.11215 84 86 -0.30237 84 87 -0.21182 85 86 0.46208 85 87 -0.35808 3 Singlet-A 5.5996 221.41 0.0101 0.000 81 86 0.17491 83 86 0.66333 85 87 -0.11422 4 Singlet-A 5.7162 216.90 0.0109 0.000 81 87 0.14845 83 87 0.65506 84 86 0.12421 85 87 -0.12184 5 Singlet-A 5.7886 214.19 0.0008 0.000 85 88 -0.16411 85 89 0.66821 6 Singlet-A 5.8095 213.42 0.0261 0.000 82 86 0.63961 83 87 -0.11404 84 86 0.10654 84 87 -0.15726 85 87 -0.13273 7 Singlet-A 5.9111 209.75 0.1013 0.000 81 86 0.26904 81 87 -0.13899 82 87 0.38681 83 86 -0.12721 84 86 0.33416 84 87 0.11971 85 87 -0.24937 85 88 -0.17478 8 Singlet-A 5.9619 207.96 0.2582 0.000 82 86 0.18636 82 87 0.20539 84 87 0.33109 85 86 0.20122 85 88 0.46455 85 89 0.13325 9 Singlet-A 5.9971 206.74 0.0087 0.000 81 86 -0.44448 82 87 0.48966 83 86 0.11090 84 86 -0.13272 10 Singlet-A 6.0165 206.07 0.0002 0.000 84 88 -0.15876 84 89 0.66229 PT48760.100S Tue Jul 20 19:09:21 2021 GINC-DUBNIO PAULAPLA 20-Jul-2021 0 Electronic spectrum etaconazole_RR CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9362821 RMSD=2.554e-10 PG=C01 [X(C14H15Cl2N3O2)] 0 0.946367436 -1.1902934174 1.861266765 0 3.4818563552 3.2154843484 0.1294541857 0 -2.4509997962 0.3021795601 -0.8332313514 0 -1.8321939533 -1.0748832183 0.8284565292 0 0.0140710789 -2.4165086789 -1.1610643096 0 -0.119912904 -3.5726482963 -0.4529883375 0 2.0467870737 -3.2235724267 -1.0005285799 0 -1.3593545771 -0.4723917288 -0.3549404967 0 -3.2513617501 0.7160005329 0.3157977691 0 -2.613036528 -0.0590442126 1.4803921396 0 -1.1140059822 -1.5437853566 -1.4304643938 0 -0.1236688417 0.4281929948 -0.1393489321 0 -3.2368792363 2.2258507004 0.4939037029 0 -3.8290604471 2.9774566267 -0.6973808495 0 0.9150531404 0.1939714063 0.7696715216 0 0.0052892204 1.5446903451 -0.9756380006 0 2.0174905216 1.0446401806 0.8619083267 0 1.0930739199 2.40464861 -0.9142252629 0 1.3094917025 -2.2266721254 -1.4700974723 0 2.0903512269 2.1408684544 0.0164513481 0 1.1225791802 -4.0137033063 -0.3848586647 0 -4.2664002436 0.3634787315 0.1172382317 0 -1.9639827486 0.5867173997 2.0817767617 0 -3.3391836601 -0.5533486584 2.1225673617 0 -0.9340243068 -1.035051443 -2.3766399838 0 -2.0108752676 -2.1544867609 -1.5124442717 0 -3.8069616125 2.4494216493 1.4032534005 0 -2.206408327 2.5469133474 0.6750632408 0 -3.8269758339 4.0558604941 -0.5180762351 0 -3.2520867363 2.787478515 -1.6064675154 0 -4.8626008748 2.6684672814 -0.8832327822 0 -0.780588626 1.7468349094 -1.6905226222 0 2.8017530418 0.8436090479 1.5788885251 0 1.1584122462 3.2602812342 -1.573194929 0 1.6567189213 -1.3742237262 -2.0319690461 0 1.3704622083 -4.9365176484 0.1159044697 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF86/o #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 etaconazole_RR CONF86 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2058.8575607475 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 -0.0467205492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370173 0.000000 4.585837 6.679288 0.000000 2.966550 6.865493 2.245090 0.000000 3.392236 6.738718 3.684469 3.027680 0.000000 3.488316 7.706538 4.537934 3.288288 1.362344 0.000000 3.678997 6.693111 5.717430 4.796722 2.192956 2.261911 0.000000 3.277699 6.105112 1.421412 1.409610 2.513110 3.340272 4.425786 0.000000 4.862444 7.184592 1.460170 2.341820 4.759915 5.365586 6.732260 2.332779 0.000000 3.754217 7.049489 2.347252 1.437590 4.408699 4.722186 6.154930 2.260757 1.537671 0.000000 3.899434 6.797495 2.356231 2.416275 1.451475 2.461700 3.605155 1.537801 3.567121 3.595085 0.000000 2.786923 4.565201 2.431835 2.472841 3.025756 4.013118 4.334501 1.544167 3.173713 3.009637 2.556647 0.000000 5.571290 6.801000 2.465645 3.602764 5.904159 6.650915 7.736063 3.395018 1.520388 2.565752 4.734970 3.650296 0.000000 6.835315 7.361373 3.012410 4.768345 6.639241 7.531360 8.548113 4.256544 2.544494 3.929599 5.324525 4.532116 1.527989 0.000000 1.763165 4.015955 3.729788 3.026684 3.369587 4.093101 4.011737 2.623304 4.223450 3.607847 3.460849 1.400043 4.630672 5.692684 0.000000 4.051394 4.012393 2.756351 3.673318 3.965546 5.145483 5.186970 2.513193 3.600043 3.931880 3.316379 1.400920 3.624250 4.102741 2.387094 0.000000 2.672256 2.719085 4.836543 4.394721 4.481703 5.255169 4.656948 3.896818 5.307263 4.800252 4.664889 2.442762 5.398063 6.352111 1.395533 2.770484 0.000000 4.544061 2.730019 4.121577 4.868395 4.946588 6.116548 5.709106 3.821592 4.820644 5.053635 4.552783 2.446890 4.556675 4.960094 2.784653 1.388011 2.420500 0.000000 3.507696 6.074109 4.576241 4.059576 1.345234 2.211190 1.325862 3.382871 5.714029 5.365653 2.518183 3.297446 6.659711 7.354235 3.321395 4.021021 4.079338 4.669578 0.000000 3.976013 1.761776 4.972586 5.136806 5.144625 6.144096 5.460162 4.343677 5.536583 5.394867 5.092950 2.803465 5.349259 6.020704 2.395637 2.384775 1.386298 1.389353 4.679207 0.000000 3.612170 7.621802 5.621241 4.340447 2.093398 1.320211 1.362907 4.324555 6.480153 5.750940 3.492291 4.619941 7.662189 8.572790 4.368127 5.700272 5.286032 6.440213 2.099086 6.243107 0.000000 5.712162 8.256486 2.050080 2.915489 5.261637 5.745573 7.346610 3.061462 1.092703 2.184108 3.996327 4.151174 2.161069 2.772679 5.225118 4.564753 6.364417 5.827028 6.349731 6.601330 6.960813 0.000000 3.417094 6.354458 2.969077 2.085449 4.842322 5.208258 6.332866 2.724863 2.189233 1.095419 4.194918 2.888821 2.613114 4.113133 3.188215 3.760788 4.189260 4.650430 5.589866 4.808178 6.064242 3.034860 0.000000 4.340498 8.043829 3.202740 2.053713 5.049546 5.110123 6.774401 3.172432 2.209836 1.088125 4.307716 4.052064 3.222881 4.545181 4.526295 5.018580 5.730339 6.133251 6.108800 6.416727 6.178071 2.391997 1.786783 0.000000 4.638947 6.621749 2.543917 3.328804 2.070008 3.286733 3.945699 2.141205 3.960487 4.318376 1.089244 2.793426 4.916975 5.225071 3.850826 3.082237 4.850232 4.251978 2.697247 4.996018 4.131486 4.390905 4.854733 5.124422 0.000000 4.588778 7.855095 2.586552 2.584045 2.071842 2.590245 4.227248 2.143301 3.622288 3.702776 1.088141 3.480973 4.971506 5.505177 4.391397 4.246998 5.665659 5.547800 3.321422 6.132508 3.814010 3.752787 4.520489 4.188240 1.777520 0.000000 6.004285 7.438836 3.383954 4.080542 6.697260 7.301047 8.498671 4.197502 2.120377 2.779174 5.588172 4.475671 1.096310 2.166096 5.271234 4.583767 6.015871 5.420614 7.503339 6.066030 8.322842 2.493206 2.706775 3.122957 5.889220 5.737873 0.000000 5.031281 5.753350 2.715439 3.644307 5.739116 6.563155 7.361779 3.300699 2.138514 2.757701 4.728679 3.080592 1.094427 2.168403 3.910091 2.936132 4.486988 3.665059 6.304791 4.365866 7.432852 3.053215 2.424867 3.604174 4.874662 5.189083 1.761118 0.000000 7.481190 7.385429 4.010331 5.667172 7.553717 8.481786 9.366109 5.159538 3.490178 4.732860 6.288775 5.197873 2.172845 1.093211 6.249746 4.604519 6.717856 5.204837 8.170671 6.242409 9.467508 3.772320 4.718573 5.334393 6.143355 6.546404 2.504507 2.515302 0.000000 6.743506 6.967252 2.723297 4.781505 6.160167 7.182774 8.036041 3.971839 2.825973 4.247326 4.833447 4.183977 2.174216 1.093357 5.453198 3.543017 6.074439 4.416580 6.779993 5.620820 8.178393 3.142574 4.483939 5.007436 4.536333 5.096319 3.079056 2.521249 1.767452 0.000000 7.494426 8.423463 3.378999 5.111352 7.050964 7.850460 9.081274 4.734641 2.801052 4.252832 5.665201 5.294305 2.176094 1.094633 6.498962 4.996776 7.281345 5.961596 7.899464 7.030742 8.984551 2.582512 4.639715 4.662160 5.601788 5.638185 2.527919 3.081951 1.769384 1.769460 0.000000 4.921820 4.861860 2.369019 3.925968 4.271445 5.501353 5.759782 2.654000 3.345543 4.083352 3.317677 2.139276 3.321828 3.434231 3.367364 1.081446 3.851912 2.132128 4.495084 3.363230 6.205691 4.163239 4.120259 5.135845 2.869354 4.094585 4.384520 2.875601 3.998338 2.682966 4.261918 0.000000 2.767481 2.861677 5.805418 5.071215 5.089880 5.671683 4.874970 4.773507 6.184810 5.490394 5.485346 3.418041 6.289107 7.328192 2.153253 3.851926 1.081454 3.401771 4.577094 2.151786 5.501764 7.233653 4.799076 6.321248 5.756006 6.458042 6.803278 5.366547 7.658712 7.111547 8.254361 4.933360 0.000000 5.625665 2.880870 4.725015 5.788377 5.805628 7.041158 6.569438 4.664348 5.430264 5.879298 5.316325 3.423503 4.966038 5.071679 3.866588 2.151748 3.402471 1.081951 5.490001 2.156054 7.370501 6.377901 5.500556 6.959224 4.844966 6.274375 5.845654 4.109206 5.157549 4.435893 6.089244 2.462521 4.298430 0.000000 3.961782 5.391502 4.595721 4.521521 2.131461 3.237695 2.153164 3.566851 5.828405 5.683062 2.840330 3.162356 6.579352 7.128255 3.295223 3.516122 3.788876 3.980819 1.078394 4.091447 3.156759 6.536210 5.820453 6.549279 2.635486 3.785494 7.501521 6.134093 7.864388 6.449588 7.756576 3.974677 4.389553 4.683740 0.000000 4.154557 8.421004 6.553501 5.067244 3.133830 2.098808 2.153606 5.253762 7.304257 6.443589 4.480454 5.574738 8.524670 9.504076 5.191987 6.712765 6.062130 7.418277 3.140443 7.114599 1.078794 7.737195 6.744576 6.739409 5.171545 4.671687 9.111261 8.313146 10.405679 9.164859 9.883580 7.249648 6.131784 8.371710 4.169561 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2781088 0.2643794 0.1655686 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= 970 RedAO= T EigKep= 1.30D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.91D-07 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1086 1086 1086 1086 1086 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94038819448 -1778.00396443146 -0.063576236973 -1778.00386224049 0.000102190962 -1778.00441814028 -0.000555899786 -1778.00445721684 -0.000039076563 -1778.00446174493 -0.000004528085 -1778.00446233450 -0.000000589572 -1778.00446237302 -0.000000038521 -1778.00446237868 -0.000000005658 -1778.00446237872 -0.000000000045 -1778.00446237907 -0.000000000342 -1778.00446237914 -0.000000000071 -1778.00446237914 -0.000000000006 -1778.00446238 13 1.771916531390e+03 -8.302988122982e+03 2.694250347044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT51630.200S Tue Jul 20 20:03:17 2021 GINC-DUBNIO PAULAPLA 20-Jul-2021 0 Single Point etaconazole_RR CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0044624 RMSD=2.102e-09 Dipole=-1.9001722,2.2389563,-0.5488505 Quadrupole=0.7875438,-8.3217331,7.5341892,-1.5407937,-2.0036423,-0.9003861 PG=C01 [X(C14H15Cl2N3O2)] 0 0.946367436 -1.1902934174 1.861266765 0 3.4818563552 3.2154843484 0.1294541857 0 -2.4509997962 0.3021795601 -0.8332313514 0 -1.8321939533 -1.0748832183 0.8284565292 0 0.0140710789 -2.4165086789 -1.1610643096 0 -0.119912904 -3.5726482963 -0.4529883375 0 2.0467870737 -3.2235724267 -1.0005285799 0 -1.3593545771 -0.4723917288 -0.3549404967 0 -3.2513617501 0.7160005329 0.3157977691 0 -2.613036528 -0.0590442126 1.4803921396 0 -1.1140059822 -1.5437853566 -1.4304643938 0 -0.1236688417 0.4281929948 -0.1393489321 0 -3.2368792363 2.2258507004 0.4939037029 0 -3.8290604471 2.9774566267 -0.6973808495 0 0.9150531404 0.1939714063 0.7696715216 0 0.0052892204 1.5446903451 -0.9756380006 0 2.0174905216 1.0446401806 0.8619083267 0 1.0930739199 2.40464861 -0.9142252629 0 1.3094917025 -2.2266721254 -1.4700974723 0 2.0903512269 2.1408684544 0.0164513481 0 1.1225791802 -4.0137033063 -0.3848586647 0 -4.2664002436 0.3634787315 0.1172382317 0 -1.9639827486 0.5867173997 2.0817767617 0 -3.3391836601 -0.5533486584 2.1225673617 0 -0.9340243068 -1.035051443 -2.3766399838 0 -2.0108752676 -2.1544867609 -1.5124442717 0 -3.8069616125 2.4494216493 1.4032534005 0 -2.206408327 2.5469133474 0.6750632408 0 -3.8269758339 4.0558604941 -0.5180762351 0 -3.2520867363 2.787478515 -1.6064675154 0 -4.8626008748 2.6684672814 -0.8832327822 0 -0.780588626 1.7468349094 -1.6905226222 0 2.8017530418 0.8436090479 1.5788885251 0 1.1584122462 3.2602812342 -1.573194929 0 1.6567189213 -1.3742237262 -2.0319690461 0 1.3704622083 -4.9365176484 0.1159044697