Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF45 water EM64L-G16RevC.01 21-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-2556777/Gau-121676.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556777/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF45/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 CONF45 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 1.733 1.7275 1.3975 1.4254 1.4023 1.4205 1.3364 1.4375 1.3337 1.3068 1.3101 1.3463 1.5376 1.5254 1.5197 1.5221 1.0922 1.0903 1.0945 1.088 1.0885 1.3941 1.3911 1.5219 1.0937 1.0924 1.0912 1.091 1.0894 1.3865 1.3846 1.0801 1.3836 1.0808 1.3829 1.0807 1.078 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 36 109.4098 109.1846 122.7557 109.6531 127.2177 102.2702 101.8879 106.7883 107.8958 111.6528 111.413 110.0842 108.9922 101.1989 112.7028 107.0393 114.312 111.5439 109.6124 103.2702 108.6092 111.1603 113.7258 111.8332 108.171 111.6125 108.1751 108.9698 110.6666 109.9003 107.3983 123.2104 119.5574 117.2013 111.6273 110.3652 108.6773 109.8973 109.3413 106.7994 111.2921 112.0765 110.805 107.6123 107.62 107.2196 121.8695 116.2569 121.8691 122.1652 119.5522 118.2823 118.9466 120.274 120.7794 118.8355 120.0838 121.0807 110.6129 122.9413 126.4332 119.1307 119.8995 120.9691 115.5661 121.3941 123.0373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15.8357 135.7134 -104.5415 -28.8977 93.6347 -145.7831 5.6419 -111.9439 127.0193 -22.9994 -144.038 97.0684 -174.3053 -0.8603 89.472 -148.5483 -32.0841 -82.7694 39.2103 155.6745 1.0638 179.8517 174.1397 -7.0725 0.4155 -179.029 -0.7405 -179.4762 0.191 179.6253 -66.5167 172.951 54.4991 50.3976 -70.1347 171.4134 172.0705 51.5381 -66.9137 166.7459 -15.3362 48.3188 -133.7633 -74.1574 103.7605 30.8162 148.3188 -88.7895 -90.5948 26.9078 149.7995 144.3517 -98.1458 24.7459 170.602 -66.8712 49.931 -74.5622 47.9646 164.7668 51.5058 174.0326 -69.1652 -0.0126 179.1873 -177.9763 1.2236 -179.2634 0.9266 -1.222 178.968 -59.889 60.6748 -179.5997 177.3167 -62.1195 57.606 60.3933 -179.0429 -59.3174 178.8381 -1.1213 -0.4042 179.6363 0.3969 -179.5653 -179.7908 0.247 179.8368 -0.4776 -0.204 179.4816 -179.8344 0.4824 0.1275 -179.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2029.0752656754 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= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.95D-07 NBFU= 565 Berny optimization. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00403 0.00490 0.00576 0.00669 0.01167 0.01446 0.01554 0.01853 0.02209 0.02255 0.02270 0.02287 0.02302 0.02304 0.02313 0.02649 0.02673 0.03234 0.03728 0.03763 0.03909 0.04758 0.04938 0.05043 0.05235 0.05394 0.05532 0.05628 0.06005 0.06920 0.07064 0.07698 0.08196 0.08828 0.09604 0.10149 0.10876 0.11317 0.12141 0.12922 0.14807 0.15725 0.15863 0.15972 0.16000 0.16000 0.16006 0.16012 0.16039 0.16068 0.19498 0.21207 0.21368 0.22327 0.22436 0.22594 0.23236 0.24595 0.24734 0.25002 0.25320 0.27097 0.27263 0.29240 0.29868 0.30185 0.30234 0.32445 0.32859 0.34275 0.34426 0.34548 0.34572 0.34688 0.34717 0.34861 0.34898 0.35063 0.35091 0.35898 0.35916 0.36022 0.36166 0.36280 0.37975 0.38464 0.39022 0.40327 0.41411 0.43607 0.44453 0.45895 0.47974 0.48452 0.49290 0.50690 0.53584 0.54625 0.56825 0.60747 0.65601 -3.83061765e-08 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 3.33908 3.32921 2.67790 2.74265 2.69338 2.72844 2.57573 2.74254 2.54072 2.49608 2.50662 2.57605 2.92066 2.90069 2.87708 2.88448 2.06215 2.05757 2.06584 2.05477 2.05721 2.64816 2.64173 2.89127 2.06829 2.06704 2.06856 2.06706 2.06543 2.63184 2.62731 2.04220 2.62377 2.04349 2.62336 2.04485 2.03740 2.03859 1.90624 1.89113 2.14225 1.91062 2.22316 1.79042 1.79059 1.85797 1.87709 1.94803 1.94985 1.91697 1.91346 1.76050 1.95230 1.85257 2.00650 1.95046 1.92962 1.79719 1.87918 1.92278 1.99158 1.94863 1.91920 1.95557 1.87994 1.90267 1.92514 1.89904 1.90069 2.16445 2.07444 2.04403 1.95619 1.90652 1.88188 1.92880 1.91867 1.86915 1.93730 1.94873 1.93120 1.88208 1.88311 1.87885 2.13503 2.01939 2.12877 2.13450 2.06974 2.07890 2.07059 2.10221 2.11038 2.06850 2.10451 2.11018 1.92760 2.14092 2.21461 2.07493 2.08850 2.11975 2.00543 2.12452 2.15319 0.23854 2.33071 -1.85305 -0.51835 1.62297 -2.55419 0.16931 -1.87505 2.28092 -0.48292 -2.59275 1.59754 -3.03400 -0.01206 1.51779 -2.64503 -0.58522 -1.48170 0.63866 2.69848 0.01609 -3.13592 3.03100 -0.12101 0.00448 -3.12720 -0.01234 3.14022 0.00473 3.13623 -1.17952 3.00949 0.92559 0.85327 -1.24091 2.95838 2.98250 0.88833 -1.19557 2.95093 -0.21654 0.89447 -2.27300 -1.25431 1.86141 0.59438 2.62558 -1.46804 -1.50879 0.52241 2.71198 2.55656 -1.69542 0.49414 2.96979 -1.16972 0.85580 -1.31920 0.82448 2.85000 0.90920 3.05288 -1.20479 -0.00009 3.13918 -3.11622 0.02305 -3.13688 0.01398 -0.01938 3.13148 -1.03251 1.06810 -3.12272 3.11966 -1.06291 1.02946 1.06013 -3.12245 -1.03008 3.12839 -0.01182 -0.01102 3.13195 0.00376 -3.13532 3.13604 -0.00304 3.13814 -0.00574 -0.00484 3.13447 -3.13461 0.00928 0.00447 -3.13483 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00004 0.00005 0.00008 -0.00000 0.00002 0.00006 -0.00002 0.00000 -0.00008 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00007 0.00001 -0.00004 -0.00004 -0.00008 0.00002 -0.00003 0.00000 0.00010 0.00005 -0.00006 0.00004 -0.00002 0.00000 -0.00002 -0.00005 -0.00007 -0.00000 -0.00003 0.00001 -0.00006 0.00004 0.00002 -0.00005 0.00004 -0.00000 -0.00007 0.00002 0.00001 -0.00004 -0.00003 0.00003 -0.00002 -0.00000 0.00005 -0.00000 0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 -0.00001 0.00002 0.00003 0.00005 0.00002 -0.00002 0.00007 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00007 -0.00003 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00005 -0.00000 0.00004 0.00008 -0.00003 -0.00001 -0.00001 -0.00006 0.00003 0.00004 -0.00002 -0.00004 -0.00012 0.00006 0.00006 -0.00004 -0.00005 -0.00000 -0.00001 0.00004 0.00007 -0.00004 0.00006 -0.00001 0.00004 -0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00002 -0.00000 -0.00017 -0.00022 -0.00017 0.00028 0.00030 0.00032 -0.00002 -0.00001 -0.00003 0.00020 0.00032 0.00028 -0.00001 0.00005 0.00001 -0.00007 -0.00001 -0.00006 -0.00014 -0.00008 -0.00009 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00008 0.00001 -0.00005 -0.00003 -0.00004 0.00006 -0.00004 -0.00004 0.00006 -0.00004 -0.00004 0.00006 -0.00005 -0.00001 -0.00006 -0.00002 -0.00007 0.00001 -0.00004 -0.00028 -0.00034 -0.00029 -0.00029 -0.00035 -0.00030 -0.00027 -0.00033 -0.00028 -0.00010 -0.00010 -0.00012 -0.00003 -0.00002 -0.00005 -0.00009 -0.00009 -0.00011 -0.00008 -0.00008 -0.00003 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00012 0.00012 0.00013 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00006 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00007 -0.00004 -0.00002 0.00001 3.33910 3.32924 2.67792 2.74263 2.69335 2.72845 2.57572 2.74256 2.54069 2.49608 2.50659 2.57605 2.92063 2.90063 2.87709 2.88448 2.06216 2.05757 2.06581 2.05476 2.05721 2.64815 2.64172 2.89125 2.06829 2.06703 2.06855 2.06705 2.06542 2.63182 2.62730 2.04220 2.62375 2.04348 2.62333 2.04484 2.03740 2.03858 1.90627 1.89118 2.14223 1.91065 2.22316 1.79038 1.79058 1.85799 1.87709 1.94802 1.94980 1.91697 1.91350 1.76058 1.95227 1.85257 2.00649 1.95040 1.92965 1.79723 1.87916 1.92274 1.99147 1.94869 1.91927 1.95553 1.87989 1.90266 1.92513 1.89908 1.90077 2.16441 2.07449 2.04401 1.95622 1.90646 1.88188 1.92881 1.91867 1.86915 1.93729 1.94873 1.93120 1.88208 1.88310 1.87885 2.13502 2.01936 2.12881 2.13449 2.06973 2.07892 2.07053 2.10225 2.11040 2.06849 2.10453 2.11017 1.92760 2.14093 2.21461 2.07491 2.08847 2.11981 2.00545 2.12451 2.15318 0.23837 2.33050 -1.85322 -0.51807 1.62327 -2.55387 0.16929 -1.87506 2.28089 -0.48272 -2.59243 1.59782 -3.03401 -0.01201 1.51780 -2.64510 -0.58523 -1.48176 0.63852 2.69840 0.01601 -3.13593 3.03098 -0.12097 0.00449 -3.12722 -0.01226 3.14022 0.00468 3.13620 -1.17956 3.00955 0.92555 0.85323 -1.24085 2.95834 2.98246 0.88839 -1.19562 2.95092 -0.21659 0.89444 -2.27307 -1.25430 1.86137 0.59409 2.62524 -1.46833 -1.50909 0.52206 2.71167 2.55629 -1.69575 0.49386 2.96969 -1.16982 0.85568 -1.31922 0.82446 2.84995 0.90911 3.05279 -1.20490 -0.00017 3.13910 -3.11626 0.02301 -3.13683 0.01400 -0.01938 3.13146 -1.03239 1.06822 -3.12259 3.11982 -1.06276 1.02961 1.06027 -3.12231 -1.02993 3.12842 -0.01179 -0.01099 3.13198 0.00380 -3.13534 3.13610 -0.00303 3.13818 -0.00573 -0.00480 3.13448 -3.13468 0.00924 0.00444 -3.13482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001184 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.852813e-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 1.767 1.7617 1.4171 1.4513 1.4253 1.4438 1.363 1.4513 1.3445 1.3209 1.3264 1.3632 1.5455 1.535 1.5225 1.5264 1.0912 1.0888 1.0932 1.0873 1.0886 1.4013 1.3979 1.53 1.0945 1.0938 1.0946 1.0938 1.093 1.3927 1.3903 1.0807 1.3884 1.0814 1.3882 1.0821 1.0781 1.0788 -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 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 36 109.2197 108.354 122.7422 109.4703 127.3776 102.5833 102.593 106.4539 107.5493 111.6142 111.7181 109.8344 109.633 100.8693 111.8585 106.1447 114.9639 111.7533 110.559 102.9716 107.6688 110.1669 114.1094 111.6482 109.9622 112.0458 107.7129 109.0149 110.3024 108.807 108.9018 124.0138 118.8564 117.1141 112.0812 109.2353 107.8241 110.5123 109.9319 107.0944 110.999 111.6538 110.6497 107.8353 107.894 107.6501 122.328 115.7024 121.9694 122.2979 118.5876 119.1123 118.6362 120.4477 120.9161 118.5161 120.5796 120.9042 110.4434 122.6655 126.888 118.8849 119.662 121.4529 114.9027 121.7262 123.3685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13.6673 133.54 -106.1719 -29.6994 92.9894 -146.3443 9.7008 -107.4325 130.6872 -27.6695 -148.5537 91.5325 -173.8352 -0.6909 86.9631 -151.5493 -33.5304 -84.895 36.5925 154.6115 0.9221 -179.675 173.6636 -6.9335 0.2569 -179.1754 -0.7072 179.9213 0.2709 179.6927 -67.5817 172.431 53.0325 48.8886 -71.0986 169.5028 170.8848 50.8975 -68.501 169.0756 -12.4068 51.2492 -130.2332 -71.8664 106.6512 34.0553 150.4347 -84.1125 -86.4474 29.932 155.3848 146.4801 -97.1405 28.3123 170.1562 -67.0202 49.0336 -75.5843 47.2393 163.2931 52.0932 174.9169 -69.0293 -0.005 179.8618 -178.5464 1.3204 -179.73 0.8008 -1.1104 179.4204 -59.1585 61.1976 -178.9186 178.7435 -60.9004 58.9835 60.7409 -178.903 -59.0191 179.2437 -0.6773 -0.6314 179.4476 0.2155 -179.6408 179.682 -0.1743 179.8022 -0.3286 -0.2772 179.592 -179.5999 0.5319 0.2559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0449197441 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 5.327302 0.000000 4.517843 6.663969 0.000000 2.932201 6.684331 2.247573 0.000000 4.328535 8.114678 2.893219 2.813764 0.000000 5.611864 8.979597 3.128449 3.737652 1.336421 0.000000 5.690837 10.108024 4.554536 4.024458 2.173782 2.244726 0.000000 3.150679 6.044568 1.397536 1.402281 2.461446 3.273069 4.292315 0.000000 5.033666 7.336458 1.425401 2.306155 3.694318 3.857831 4.819617 2.304101 0.000000 4.310873 7.682449 2.276556 1.420488 3.299549 3.795565 4.028672 2.300722 1.519710 0.000000 3.417357 6.700213 2.374421 2.430000 1.437486 2.435412 3.564495 1.537582 3.501084 3.345328 0.000000 2.738275 4.519820 2.419306 2.400464 3.775714 4.641548 5.709469 1.525375 3.270956 3.448563 2.493490 0.000000 5.440065 6.787066 2.454274 3.160457 5.081635 5.326714 6.298068 3.175048 1.522144 2.555616 4.610392 3.508929 0.000000 6.557714 7.990541 3.786210 4.169866 6.160192 6.301857 6.990474 4.516000 2.518101 3.195912 5.914792 4.948340 1.521929 0.000000 1.732991 3.974314 3.723330 2.954267 4.481488 5.567334 6.273991 2.569032 4.413189 4.228233 3.213863 1.394140 4.545787 5.854771 0.000000 4.001158 3.978150 2.749121 3.557538 4.715492 5.319453 6.739882 2.520955 3.629090 4.294757 3.430683 1.391052 3.500374 4.985559 2.377320 0.000000 2.655493 2.688035 4.838664 4.283005 5.796647 6.843478 7.640637 3.846025 5.515801 5.479475 4.459485 2.430471 5.361272 6.639238 1.386508 2.762829 0.000000 4.497433 2.697854 4.126014 4.724315 5.980917 6.639872 8.031344 3.813490 4.902378 5.531032 4.619774 2.429606 4.497155 5.876629 2.766415 1.384630 2.407475 0.000000 4.408774 8.881809 3.856397 3.045301 1.333676 2.182570 1.310108 3.269262 4.307259 3.455176 2.482782 4.573953 5.698802 6.578376 5.020782 5.701033 6.376398 6.930559 0.000000 3.951236 1.727486 4.983423 5.000461 6.426139 7.293712 8.411978 4.317099 5.702534 6.017212 5.027442 2.792371 5.324248 6.633302 2.386132 2.382588 1.383579 1.382926 7.205310 0.000000 6.237421 10.086561 4.113509 4.291981 2.058191 1.306828 1.346284 4.206861 4.510235 4.146388 3.447553 5.660986 6.031381 6.781551 6.473784 6.465224 7.809546 7.801277 2.062894 8.382185 0.000000 6.028036 8.297954 2.033973 3.205384 3.975624 3.774201 4.808160 3.160354 1.092198 2.172887 4.078967 4.246988 2.150782 2.692405 5.447941 4.484899 6.557574 5.771187 4.580148 6.678423 4.295046 0.000000 4.577372 7.910430 3.212984 2.048188 4.301319 4.842902 4.792692 3.163333 2.198121 1.090326 4.311462 4.032099 2.670918 2.880945 4.606726 4.860193 5.754124 5.961040 4.262904 6.331549 5.065302 2.807653 0.000000 4.880694 8.633079 2.789855 2.082849 2.970774 3.280740 3.163984 2.882816 2.178244 1.094530 3.486061 4.249718 3.451486 3.908980 5.019643 5.142301 6.340921 6.438862 2.885179 6.938610 3.329806 2.368209 1.769502 0.000000 2.741566 6.461221 3.319517 2.785555 2.055640 3.250144 3.913685 2.174530 4.359104 3.967826 1.087956 2.671457 5.347176 6.649103 2.893675 3.773571 4.082518 4.754563 2.677635 4.867435 4.084263 5.043176 4.799745 4.140033 0.000000 4.175743 6.617377 2.588310 3.354208 2.066011 2.585447 4.215074 2.165246 3.935171 4.139803 1.088477 2.784202 4.961787 6.348874 3.643420 3.318478 4.694753 4.443774 3.305974 5.016096 3.798928 4.395950 5.148732 4.297096 1.754030 0.000000 4.715850 5.943849 2.781693 2.919684 5.242919 5.736472 6.580018 3.031600 2.161409 2.731407 4.563857 2.980921 1.093668 2.155306 3.783910 3.066162 4.487815 3.894106 5.800823 4.518480 6.479314 3.059084 2.686841 3.787392 5.110655 4.995650 0.000000 6.006782 6.584792 2.629596 3.922151 5.489549 5.599813 6.892811 3.564734 2.138992 3.463104 4.901555 3.697246 1.092417 2.147305 4.856230 3.275479 5.516831 4.173640 6.298674 5.213301 6.446922 2.526526 3.732354 4.283530 5.697706 5.018890 1.755021 0.000000 7.370723 8.838348 4.054388 4.770124 6.357347 6.270453 7.036663 5.017138 2.781860 3.624806 6.280831 5.631302 2.170955 1.091188 6.667267 5.602963 7.511925 6.572553 6.805711 7.454265 6.679271 2.505480 3.466304 4.098308 7.125618 6.632799 3.070165 2.501783 0.000000 6.372705 8.397608 4.163373 3.988636 6.146702 6.392033 6.721327 4.662932 2.799671 2.924912 6.029004 5.205952 2.180559 1.091050 5.948394 5.504735 6.812444 6.423344 6.343340 7.009916 6.703688 3.036005 2.284727 3.562089 6.674290 6.626399 2.533129 3.070871 1.761117 0.000000 7.073391 7.883948 4.601216 4.975262 7.116598 7.304134 8.041851 5.271350 3.467233 4.157925 6.736496 5.439650 2.163559 1.089439 6.251237 5.302717 6.840991 5.975067 7.567053 6.701482 7.841022 3.706367 3.745582 4.947404 7.417841 7.125143 2.485147 2.486830 1.759904 1.755283 0.000000 4.875456 4.819295 2.368705 3.839157 4.701800 5.036818 6.691012 2.704170 3.273321 4.272641 3.585529 2.140961 3.172337 4.651550 3.362890 1.080094 3.842761 2.121560 5.803440 3.353769 6.218772 3.933610 4.926385 5.043350 4.189106 3.305104 3.073712 2.691098 5.090599 5.323759 5.008899 0.000000 2.768648 2.837613 5.808687 4.968462 6.490613 7.626306 8.215904 4.712984 6.426923 6.218720 5.211678 3.405697 6.272982 7.467402 2.145123 3.843632 1.080825 3.388792 6.922245 2.147783 8.517983 7.488777 6.398998 7.049363 4.659552 5.518747 5.338791 6.504554 8.389344 7.540880 7.634572 4.923570 0.000000 5.577998 2.859729 4.724932 5.632529 6.778235 7.294813 8.850755 4.662239 5.466013 6.295416 5.451577 3.402265 4.913321 6.222189 3.847022 2.141296 3.390739 1.080666 7.809853 2.150200 8.500375 6.225718 6.723964 7.201483 5.679815 5.132514 4.428369 4.369843 6.838278 6.902144 6.203269 2.438154 4.287691 0.000000 3.750800 8.631236 4.336508 2.976564 2.122366 3.208361 2.134484 3.452821 4.723077 3.645503 2.802460 4.545734 5.969566 6.836936 4.694772 5.817092 6.017020 6.938432 1.078020 7.008761 3.120163 5.176493 4.269132 3.241052 2.617531 3.763507 5.886405 6.660044 7.208206 6.496043 7.766063 6.106306 6.418668 7.899792 0.000000 7.307179 11.021579 4.835355 5.235329 3.096985 2.083165 2.135195 5.136066 5.123496 4.895248 4.436177 6.599999 6.629680 7.250881 7.488797 7.299811 8.814490 8.651270 3.104476 9.319084 1.078564 4.694907 5.771028 4.006285 5.123114 4.656849 7.202185 6.986308 6.993804 7.200411 8.322725 6.938346 9.554866 9.281125 4.132864 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303600 0.1679041 0.1427379 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382948 0.000000 4.604480 6.709592 0.000000 3.040118 6.742090 2.276772 0.000000 4.362069 8.207376 2.930351 2.841262 0.000000 5.669448 9.089473 3.141131 3.746855 1.363020 0.000000 5.741992 10.214371 4.626679 4.070742 2.193838 2.262599 0.000000 3.212507 6.095822 1.417083 1.425275 2.485717 3.295103 4.344209 0.000000 5.161487 7.414546 1.451349 2.321521 3.710349 3.824080 4.857928 2.338509 0.000000 4.460676 7.790340 2.292972 1.443830 3.259231 3.699591 4.000464 2.326380 1.522485 0.000000 3.444152 6.782928 2.391158 2.459756 1.451288 2.470596 3.599150 1.545548 3.522184 3.336168 0.000000 2.781049 4.561959 2.442696 2.423261 3.812017 4.688075 5.765993 1.534977 3.325198 3.508043 2.517754 0.000000 5.552309 6.847800 2.466966 3.139625 5.095849 5.305863 6.328660 3.189995 1.526399 2.570888 4.627655 3.547404 0.000000 6.702379 8.053932 3.816736 4.172328 6.186692 6.279232 7.032215 4.551561 2.535075 3.235888 5.947179 5.001374 1.529993 0.000000 1.766965 4.011839 3.763061 3.008504 4.515847 5.618263 6.329826 2.593545 4.494002 4.329696 3.235896 1.401347 4.612525 5.943629 0.000000 4.048796 4.015600 2.746968 3.559593 4.770829 5.382646 6.810024 2.526182 3.649489 4.324514 3.476585 1.397941 3.503126 4.992647 2.388241 0.000000 2.682603 2.719311 4.875009 4.331948 5.845396 6.910136 7.706837 3.873712 5.593004 5.582221 4.498094 2.443380 5.425191 6.721356 1.392711 2.776724 0.000000 4.545114 2.729754 4.129580 4.737013 6.045181 6.714846 8.109358 3.827796 4.930766 5.578553 4.674676 2.442171 4.507910 5.887087 2.780534 1.390313 2.422071 0.000000 4.445413 8.978211 3.932773 3.106702 1.344493 2.210688 1.326444 3.321162 4.367351 3.463351 2.506584 4.624085 5.746520 6.644883 5.066381 5.766222 6.431954 7.002299 0.000000 3.984650 1.761740 4.999017 5.026341 6.481522 7.364329 8.482289 4.334164 5.752335 6.091114 5.073200 2.800273 5.359864 6.676796 2.391828 2.388092 1.388440 1.388224 7.266910 0.000000 6.304758 10.205543 4.160139 4.318557 2.094508 1.320869 1.363187 4.251055 4.502595 4.065935 3.494831 5.721671 6.028229 6.774997 6.538031 6.539822 7.887123 7.886346 2.099093 8.462744 0.000000 6.150921 8.358184 2.044017 3.232897 3.989025 3.723695 4.860799 3.187213 1.091243 2.177209 4.088272 4.287552 2.165775 2.729127 5.516388 4.489510 6.621159 5.781046 4.650780 6.711509 4.283978 0.000000 4.762588 8.071815 3.241164 2.055349 4.244380 4.724746 4.710256 3.200487 2.204034 1.088817 4.307430 4.123287 2.708994 2.935099 4.751482 4.923444 5.908311 6.050549 4.233451 6.455806 4.938108 2.808951 0.000000 4.975767 8.693000 2.757614 2.089986 2.835398 3.080398 3.079075 2.847453 2.177392 1.093197 3.388409 4.249301 3.479758 3.998022 5.061845 5.121050 6.389273 6.436625 2.828604 6.960618 3.162664 2.382482 1.786991 0.000000 2.738243 6.548387 3.334709 2.814612 2.061257 3.289725 3.936920 2.176519 4.382772 3.969954 1.087340 2.686445 5.362927 6.681654 2.904742 3.817818 4.117840 4.812737 2.681137 4.915785 4.130788 5.056568 4.808138 4.058642 0.000000 4.200165 6.711711 2.571553 3.372516 2.078670 2.621873 4.247515 2.158394 3.931673 4.110525 1.088629 2.806959 4.966153 6.362854 3.663909 3.373023 4.737463 4.510417 3.326176 5.071449 3.845901 4.369043 5.132238 4.171671 1.770407 0.000000 4.801043 6.021145 2.772620 2.851206 5.221853 5.692888 6.566483 3.013059 2.151415 2.726676 4.552815 3.001339 1.094493 2.170798 3.837754 3.067361 4.551017 3.916737 5.802638 4.563883 6.445452 3.060890 2.722656 3.786416 5.097659 4.984570 0.000000 6.078519 6.603390 2.612876 3.888023 5.499427 5.586454 6.929554 3.552842 2.132717 3.465769 4.901031 3.698902 1.093829 2.162956 4.879582 3.242055 5.536367 4.145127 6.341535 5.207224 6.457014 2.530655 3.764288 4.288422 5.692551 5.005412 1.760170 0.000000 7.514368 8.891278 4.080721 4.782243 6.387751 6.244867 7.091267 5.053136 2.791638 3.655668 6.311799 5.680547 2.177024 1.094636 6.750462 5.604651 7.586420 6.574267 6.883216 7.488590 6.675852 2.537199 3.498980 4.185342 7.157267 6.638732 3.083256 2.518379 0.000000 6.534844 8.480016 4.200229 3.995224 6.164593 6.354612 6.746601 4.704020 2.817048 2.970929 6.061261 5.267761 2.184594 1.093840 6.053275 5.520996 6.912682 6.447270 6.401388 7.069628 6.676299 3.075931 2.340161 3.675521 6.709104 6.640611 2.537688 3.082440 1.768663 0.000000 7.206513 7.928228 4.623429 4.967311 7.141256 7.285975 8.082486 5.297187 3.483641 4.201715 6.764223 5.480236 2.171391 1.092981 6.327641 5.295347 6.909976 5.968092 7.629073 6.729914 7.838400 3.741344 3.816125 5.038483 7.444447 7.137423 2.510297 2.501430 1.768629 1.765242 0.000000 4.915076 4.865574 2.327233 3.806216 4.745693 5.086006 6.747111 2.685182 3.242042 4.247634 3.620524 2.137265 3.125195 4.606409 3.368244 1.080686 3.857406 2.136082 5.856304 3.366472 6.278127 3.888899 4.927246 4.974027 4.224018 3.355545 3.030094 2.615589 5.041178 5.284442 4.953561 0.000000 2.786333 2.861869 5.851142 5.028574 6.537426 7.693258 8.280998 4.744923 6.514051 6.337197 5.248187 3.419853 6.347110 7.565421 2.152990 3.858082 1.081366 3.403049 6.975006 2.154046 8.595919 7.564104 6.573610 7.116480 4.692524 5.558198 5.411694 6.532277 8.479656 7.661020 7.720466 4.938767 0.000000 5.626972 2.879568 4.725289 5.640314 6.853000 7.380612 8.937888 4.678993 5.483509 6.331982 5.515999 3.419037 4.910988 6.210410 3.862610 2.152813 3.403678 1.082087 7.890526 2.154328 8.595297 6.223247 6.799815 7.192364 5.748264 5.212930 4.444882 4.332135 6.816837 6.903555 6.170808 2.466620 4.299112 0.000000 3.784184 8.721913 4.423149 3.067303 2.129508 3.236621 2.153761 3.512688 4.811597 3.708368 2.820871 4.596037 6.040689 6.935980 4.740830 5.879224 6.070308 7.006261 1.078144 7.066841 3.156664 5.276042 4.301976 3.260392 2.609349 3.776357 5.909653 6.716498 7.318179 6.595486 7.857816 6.155008 6.469655 7.974299 0.000000 7.373773 11.140123 4.873755 5.249513 3.134844 2.099300 2.154001 5.175475 5.096180 4.793347 4.485094 6.658492 6.609060 7.217681 7.551266 7.372800 8.890742 8.735138 3.140601 9.398553 1.078774 4.661686 5.612145 3.831450 5.173454 4.709580 7.154104 6.987071 6.962430 7.140789 8.295621 6.997439 9.631611 9.376129 4.169787 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251032 0.1651539 0.1392868 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= 581 581 581 581 581 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 2006.5471540550 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 -0.0444451408 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 2009.1182085676 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 -0.0447539975 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 2010.9231959487 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 -0.0451274837 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 2010.3658350724 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 -0.0449393200 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 2010.6747848769 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 -0.0449520953 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 2011.0295534376 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 -0.0449890386 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 2010.9734481466 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 -0.0449898308 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 2010.8548298815 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 -0.0449810885 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 2010.7769592922 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 -0.0449754725 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 2010.7825475371 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 -0.0449763688 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= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.37D-07 NBFU= 565 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= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44373726216 -1777.64421533103 -0.200478068864 -1777.90697329417 -0.262757963143 -1777.92137696797 -0.014403673799 -1777.93181441949 -0.010437451517 -1777.93214841671 -0.000333997221 -1777.93218862105 -0.000040204345 -1777.93219116562 -0.000002544568 -1777.93219143560 -0.000000269976 -1777.93219146145 -0.000000025854 -1777.93219146428 -0.000000002832 -1777.93219146477 -0.000000000487 -1777.93219146482 -0.000000000050 -1777.93219146459 0.000000000226 -1777.93219146471 -0.000000000120 -1777.93219146 15 1.772919650444e+03 -8.243439628134e+03 2.663551936918e+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. 9.86507387e-01 1.13872788e+00 5.91516963e-02 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 0.005437578 -0.009224833 0.011549255 0.008298647 0.013103945 0.000606895 -0.001605806 0.000047313 -0.015761494 0.003106324 -0.002963790 0.014139070 0.008800226 0.006818185 0.005124327 -0.005073024 0.004606664 -0.017762712 -0.005321263 -0.012833717 0.006912155 0.012878530 0.002884526 -0.005094169 -0.011229722 0.001334814 0.003738183 -0.013356813 -0.004504882 0.003926459 0.008254308 0.002357717 -0.002551352 -0.000476056 0.000491499 -0.000681770 0.000279598 0.003842350 0.000046035 -0.003166155 0.000812255 0.001659831 -0.000676103 0.004087155 -0.004268391 -0.002948782 0.000532755 -0.004163976 0.003427222 0.001427974 0.003540283 -0.001917138 0.002575726 -0.004029321 0.009312362 0.002779137 0.013398990 -0.004063405 -0.006769578 0.000006342 -0.011852188 -0.011991196 -0.007556482 0.000733115 -0.000339732 -0.000478402 0.001105567 0.000980517 -0.000116815 0.002161411 -0.000700222 -0.001499187 -0.000811315 0.000183367 0.001424458 -0.001792192 0.001240015 -0.000494766 0.001726374 -0.001209103 0.000190328 0.000944694 -0.000430849 -0.001649328 -0.001455126 -0.001102777 -0.001654765 0.000243016 -0.001160382 0.001623198 -0.000401952 0.002511962 0.000209808 -0.001195462 -0.001524532 0.000327425 0.000457480 0.000103628 0.000399929 0.000348482 0.001193764 -0.000540030 0.000267228 0.001078316 -0.000204264 -0.000439661 -0.000237992 -0.000315747 0.017762712 0.005460624 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93698727034 -1777.93699030995 -0.000003039613 -1777.93699031136 -0.000000001403 -1777.93699034393 -0.000000032573 -1777.93699034511 -0.000000001177 -1777.93699034544 -0.000000000337 -1777.93699034545 -0.000000000008 -1777.93699034539 0.000000000065 -1777.93699035 8 1.772214753594e+03 -8.206438669663e+03 2.645543146094e+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) PT108768.300S Wed Jul 21 09:35:56 2021 8.84804100e-01 1.18250646e+00 9.53859189e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9369903 5.885E-9 1.102E-5 12.0352633,-13.3168263,1.281563,-7.4641816,-0.7197172,-2.6855703 C01 [X(C14H15Cl2N3O2)] -0.5813629 1.3565306 -0.0559701 -0.000000050 -0.000004945 0.000007085 0.000008121 0.000011994 0.000000650 -0.000003095 0.000014417 -0.000002949 0.000018928 -0.000003749 -0.000010068 -0.000017321 -0.000032229 0.000027573 -0.000002878 -0.000003266 -0.000001597 0.000004731 0.000020756 -0.000000886 0.000014326 0.000001570 0.000013308 0.000006897 0.000001145 0.000006332 -0.000016130 -0.000020006 -0.000006393 0.000002978 0.000015193 -0.000008631 -0.000018607 -0.000018415 -0.000002228 -0.000009028 0.000000159 -0.000002542 0.000002957 0.000002585 0.000001315 -0.000011652 0.000020525 -0.000027112 0.000006569 0.000011098 0.000002516 0.000018996 0.000001290 0.000018251 0.000008488 0.000009406 0.000007546 -0.000004949 -0.000001478 -0.000035698 -0.000031166 -0.000037878 -0.000007071 0.000018210 0.000014223 0.000003695 0.000000380 -0.000006614 0.000000483 0.000001613 0.000010194 -0.000002015 0.000006435 0.000008637 0.000004526 -0.000007733 -0.000004043 0.000000257 -0.000002252 -0.000001837 -0.000001385 0.000000855 -0.000003320 0.000002371 -0.000000443 -0.000000498 0.000007122 0.000002343 0.000000499 0.000004893 0.000000184 0.000002135 -0.000001159 0.000000499 -0.000005876 0.000001182 0.000002100 -0.000000981 0.000002139 -0.000002331 0.000000411 -0.000004397 0.000000754 -0.000000743 0.000004818 0.000000750 -0.000002547 0.000000389 0.000000521 0.000002189 -0.000002323 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 CONF45 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 CONF45 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/CONF45/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 1.767 1.7617 1.4171 1.4513 1.4253 1.4438 1.363 1.4513 1.3445 1.3209 1.3264 1.3632 1.5455 1.535 1.5225 1.5264 1.0912 1.0888 1.0932 1.0873 1.0886 1.4013 1.3979 1.53 1.0945 1.0938 1.0946 1.0938 1.093 1.3927 1.3903 1.0807 1.3884 1.0814 1.3882 1.0821 1.0781 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 36 109.2197 108.354 122.7422 109.4703 127.3776 102.5833 102.593 106.4539 107.5493 111.6142 111.7181 109.8344 109.633 100.8693 111.8585 106.1447 114.9639 111.7533 110.559 102.9716 107.6688 110.1669 114.1094 111.6482 109.9622 112.0458 107.7129 109.0149 110.3024 108.807 108.9018 124.0138 118.8564 117.1141 112.0812 109.2353 107.8241 110.5123 109.9319 107.0944 110.999 111.6538 110.6497 107.8353 107.894 107.6501 122.328 115.7024 121.9694 122.2979 118.5876 119.1123 118.6362 120.4477 120.9161 118.5161 120.5796 120.9042 110.4434 122.6655 126.888 118.8849 119.662 121.4529 114.9027 121.7262 123.3685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13.6673 133.54 -106.1719 -29.6994 92.9894 -146.3443 9.7008 -107.4325 130.6872 -27.6695 -148.5537 91.5325 -173.8352 -0.6909 86.9631 -151.5493 -33.5304 -84.895 36.5925 154.6115 0.9221 -179.675 173.6636 -6.9335 0.2569 -179.1754 -0.7072 179.9213 0.2709 179.6927 -67.5817 172.431 53.0325 48.8886 -71.0986 169.5028 170.8848 50.8975 -68.501 169.0756 -12.4068 51.2492 -130.2332 -71.8664 106.6512 34.0553 150.4347 -84.1125 -86.4474 29.932 155.3848 146.4801 -97.1405 28.3123 170.1562 -67.0202 49.0336 -75.5843 47.2393 163.2931 52.0932 174.9169 -69.0293 -0.005 179.8618 -178.5464 1.3204 -179.73 0.8008 -1.1104 179.4204 -59.1585 61.1976 -178.9186 178.7435 -60.9004 58.9835 60.7409 -178.903 -59.0191 179.2437 -0.6773 -0.6314 179.4476 0.2155 -179.6408 179.682 -0.1743 179.8022 -0.3286 -0.2772 179.592 -179.5999 0.5319 0.2559 -179.6123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00392 0.00444 0.00560 0.00598 0.00782 0.00962 0.01117 0.01530 0.01729 0.01809 0.02096 0.02451 0.02495 0.02589 0.02775 0.03022 0.03460 0.03698 0.03787 0.03967 0.04217 0.04238 0.04378 0.04469 0.04538 0.05163 0.05233 0.05784 0.05836 0.06205 0.06629 0.06955 0.07292 0.08444 0.09154 0.09424 0.09596 0.10398 0.10798 0.11181 0.11233 0.11689 0.11881 0.11983 0.12045 0.12263 0.13681 0.14552 0.15002 0.15367 0.15705 0.16115 0.17581 0.18212 0.19095 0.19466 0.20133 0.21858 0.22089 0.22315 0.22671 0.23516 0.24184 0.25255 0.25339 0.25609 0.26119 0.27893 0.28276 0.29783 0.29859 0.31064 0.31969 0.32765 0.33005 0.33203 0.33322 0.33639 0.34019 0.34229 0.34637 0.34764 0.34978 0.35118 0.36133 0.36328 0.36434 0.36705 0.37163 0.37559 0.38099 0.38802 0.39810 0.41771 0.42757 0.45309 0.46431 0.48707 0.50249 0.52330 0.54909 Angle between quadratic step and forces= 72.45 degrees. 1 2 0.00043163 0.00000008 0.00000005 0.00000001 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 3.33908 3.32921 2.67790 2.74265 2.69338 2.72844 2.57573 2.74254 2.54072 2.49608 2.50662 2.57605 2.92066 2.90069 2.87708 2.88448 2.06215 2.05757 2.06584 2.05477 2.05721 2.64816 2.64173 2.89127 2.06829 2.06704 2.06856 2.06706 2.06543 2.63184 2.62731 2.04220 2.62377 2.04349 2.62336 2.04485 2.03740 2.03859 1.90624 1.89113 2.14225 1.91062 2.22316 1.79042 1.79059 1.85797 1.87709 1.94803 1.94985 1.91697 1.91346 1.76050 1.95230 1.85257 2.00650 1.95046 1.92962 1.79719 1.87918 1.92278 1.99158 1.94863 1.91920 1.95557 1.87994 1.90267 1.92514 1.89904 1.90069 2.16445 2.07444 2.04403 1.95619 1.90652 1.88188 1.92880 1.91867 1.86915 1.93730 1.94873 1.93120 1.88208 1.88311 1.87885 2.13503 2.01939 2.12877 2.13450 2.06974 2.07890 2.07059 2.10221 2.11038 2.06850 2.10451 2.11018 1.92760 2.14092 2.21461 2.07493 2.08850 2.11975 2.00543 2.12452 2.15319 0.23854 2.33071 -1.85305 -0.51835 1.62297 -2.55419 0.16931 -1.87505 2.28092 -0.48292 -2.59275 1.59754 -3.03400 -0.01206 1.51779 -2.64503 -0.58522 -1.48170 0.63866 2.69848 0.01609 -3.13592 3.03100 -0.12101 0.00448 -3.12720 -0.01234 3.14022 0.00473 3.13623 -1.17952 3.00949 0.92559 0.85327 -1.24091 2.95838 2.98250 0.88833 -1.19557 2.95093 -0.21654 0.89447 -2.27300 -1.25431 1.86141 0.59438 2.62558 -1.46804 -1.50879 0.52241 2.71198 2.55656 -1.69542 0.49414 2.96979 -1.16972 0.85580 -1.31920 0.82448 2.85000 0.90920 3.05288 -1.20479 -0.00009 3.13918 -3.11622 0.02305 -3.13688 0.01398 -0.01938 3.13148 -1.03251 1.06810 -3.12272 3.11966 -1.06291 1.02946 1.06013 -3.12245 -1.03008 3.12839 -0.01182 -0.01102 3.13195 0.00376 -3.13532 3.13604 -0.00304 3.13814 -0.00574 -0.00484 3.13447 -3.13461 0.00928 0.00447 -3.13483 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00010 0.00002 -0.00004 -0.00008 0.00003 -0.00001 0.00004 -0.00007 -0.00003 -0.00004 -0.00002 -0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00006 0.00006 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00013 -0.00007 0.00001 -0.00003 -0.00008 0.00004 0.00005 -0.00004 -0.00005 -0.00015 0.00012 0.00006 -0.00004 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00003 0.00007 -0.00004 0.00005 -0.00007 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00006 0.00008 -0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00037 -0.00040 -0.00036 0.00051 0.00052 0.00053 0.00006 0.00007 0.00003 0.00026 0.00043 0.00040 -0.00006 0.00004 -0.00010 -0.00019 -0.00015 -0.00022 -0.00030 -0.00026 -0.00007 -0.00001 0.00003 0.00009 0.00001 -0.00002 0.00007 0.00000 -0.00005 -0.00002 0.00003 0.00015 0.00004 0.00006 0.00017 0.00007 0.00005 0.00017 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 -0.00046 -0.00054 -0.00049 -0.00044 -0.00053 -0.00047 -0.00041 -0.00049 -0.00044 -0.00004 -0.00004 -0.00007 0.00006 0.00006 0.00003 -0.00003 -0.00003 -0.00007 -0.00010 -0.00006 -0.00010 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00022 0.00022 0.00023 0.00027 0.00026 0.00027 0.00026 0.00026 0.00027 0.00007 0.00007 0.00004 0.00004 0.00003 -0.00001 0.00007 0.00003 0.00004 0.00002 0.00004 0.00002 -0.00008 -0.00005 -0.00004 -0.00002 0.00007 0.00010 0.00002 -0.00004 -0.00008 0.00003 -0.00001 0.00004 -0.00007 -0.00003 -0.00004 -0.00002 -0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00006 0.00006 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00006 0.00013 -0.00007 0.00001 -0.00003 -0.00008 0.00004 0.00005 -0.00004 -0.00005 -0.00015 0.00012 0.00006 -0.00004 -0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00003 0.00007 -0.00004 0.00005 -0.00007 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00006 0.00008 -0.00000 -0.00002 0.00002 -0.00010 0.00007 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00037 -0.00040 -0.00036 0.00051 0.00052 0.00053 0.00006 0.00007 0.00003 0.00026 0.00043 0.00040 -0.00006 0.00004 -0.00010 -0.00019 -0.00015 -0.00022 -0.00030 -0.00026 -0.00007 -0.00001 0.00003 0.00009 0.00001 -0.00002 0.00007 0.00000 -0.00005 -0.00002 0.00003 0.00015 0.00004 0.00006 0.00017 0.00007 0.00005 0.00017 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 -0.00046 -0.00054 -0.00049 -0.00044 -0.00053 -0.00047 -0.00041 -0.00049 -0.00044 -0.00004 -0.00004 -0.00007 0.00006 0.00006 0.00003 -0.00003 -0.00003 -0.00007 -0.00010 -0.00006 -0.00010 -0.00006 0.00003 -0.00001 0.00003 -0.00001 0.00022 0.00022 0.00023 0.00027 0.00026 0.00027 0.00026 0.00026 0.00027 0.00007 0.00007 0.00004 0.00004 0.00003 -0.00001 0.00007 0.00003 0.00004 0.00002 0.00004 0.00002 -0.00008 -0.00005 -0.00004 -0.00002 3.33915 3.32931 2.67792 2.74261 2.69330 2.72847 2.57572 2.74257 2.54065 2.49605 2.50658 2.57603 2.92065 2.90061 2.87709 2.88447 2.06216 2.05757 2.06580 2.05476 2.05720 2.64815 2.64173 2.89124 2.06830 2.06702 2.06855 2.06705 2.06542 2.63183 2.62730 2.04220 2.62375 2.04347 2.62332 2.04484 2.03740 2.03858 1.90630 1.89119 2.14222 1.91064 2.22318 1.79038 1.79057 1.85801 1.87708 1.94799 1.94981 1.91696 1.91351 1.76063 1.95223 1.85258 2.00647 1.95039 1.92966 1.79724 1.87914 1.92273 1.99143 1.94875 1.91926 1.95552 1.87989 1.90266 1.92513 1.89910 1.90076 2.16442 2.07451 2.04399 1.95624 1.90645 1.88189 1.92882 1.91867 1.86915 1.93730 1.94874 1.93121 1.88207 1.88310 1.87884 2.13501 2.01932 2.12885 2.13450 2.06973 2.07892 2.07049 2.10228 2.11042 2.06848 2.10453 2.11018 1.92761 2.14094 2.21459 2.07490 2.08845 2.11984 2.00545 2.12451 2.15318 0.23817 2.33031 -1.85340 -0.51784 1.62349 -2.55366 0.16937 -1.87499 2.28095 -0.48266 -2.59232 1.59795 -3.03406 -0.01202 1.51769 -2.64522 -0.58536 -1.48191 0.63836 2.69822 0.01603 -3.13593 3.03103 -0.12092 0.00449 -3.12722 -0.01228 3.14022 0.00468 3.13621 -1.17949 3.00963 0.92563 0.85333 -1.24073 2.95845 2.98256 0.88849 -1.19551 2.95092 -0.21655 0.89444 -2.27302 -1.25431 1.86141 0.59392 2.62504 -1.46853 -1.50923 0.52189 2.71151 2.55615 -1.69591 0.49371 2.96975 -1.16976 0.85572 -1.31913 0.82455 2.85003 0.90917 3.05285 -1.20485 -0.00018 3.13912 -3.11632 0.02298 -3.13685 0.01397 -0.01935 3.13147 -1.03229 1.06832 -3.12249 3.11993 -1.06265 1.02973 1.06039 -3.12219 -1.02981 3.12847 -0.01175 -0.01098 3.13199 0.00379 -3.13533 3.13611 -0.00301 3.13818 -0.00572 -0.00480 3.13449 -3.13469 0.00923 0.00443 -3.13484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002142 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.679768e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2010.7825475371 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 -0.0449763688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382948 0.000000 4.604480 6.709592 0.000000 3.040118 6.742090 2.276772 0.000000 4.362069 8.207376 2.930351 2.841262 0.000000 5.669448 9.089473 3.141131 3.746855 1.363020 0.000000 5.741992 10.214371 4.626679 4.070742 2.193838 2.262599 0.000000 3.212507 6.095822 1.417083 1.425275 2.485717 3.295103 4.344209 0.000000 5.161487 7.414546 1.451349 2.321521 3.710349 3.824080 4.857928 2.338509 0.000000 4.460676 7.790340 2.292972 1.443830 3.259231 3.699591 4.000464 2.326380 1.522485 0.000000 3.444152 6.782928 2.391158 2.459756 1.451288 2.470596 3.599150 1.545548 3.522184 3.336168 0.000000 2.781049 4.561959 2.442696 2.423261 3.812017 4.688075 5.765993 1.534977 3.325198 3.508043 2.517754 0.000000 5.552309 6.847800 2.466966 3.139625 5.095849 5.305863 6.328660 3.189995 1.526399 2.570888 4.627655 3.547404 0.000000 6.702379 8.053932 3.816736 4.172328 6.186692 6.279232 7.032215 4.551561 2.535075 3.235888 5.947179 5.001374 1.529993 0.000000 1.766965 4.011839 3.763061 3.008504 4.515847 5.618263 6.329826 2.593545 4.494002 4.329696 3.235896 1.401347 4.612525 5.943629 0.000000 4.048796 4.015600 2.746968 3.559593 4.770829 5.382646 6.810024 2.526182 3.649489 4.324514 3.476585 1.397941 3.503126 4.992647 2.388241 0.000000 2.682603 2.719311 4.875009 4.331948 5.845396 6.910136 7.706837 3.873712 5.593004 5.582221 4.498094 2.443380 5.425191 6.721356 1.392711 2.776724 0.000000 4.545114 2.729754 4.129580 4.737013 6.045181 6.714846 8.109358 3.827796 4.930766 5.578553 4.674676 2.442171 4.507910 5.887087 2.780534 1.390313 2.422071 0.000000 4.445413 8.978211 3.932773 3.106702 1.344493 2.210688 1.326444 3.321162 4.367351 3.463351 2.506584 4.624085 5.746520 6.644883 5.066381 5.766222 6.431954 7.002299 0.000000 3.984650 1.761740 4.999017 5.026341 6.481522 7.364329 8.482289 4.334164 5.752335 6.091114 5.073200 2.800273 5.359864 6.676796 2.391828 2.388092 1.388440 1.388224 7.266910 0.000000 6.304758 10.205543 4.160139 4.318557 2.094508 1.320869 1.363187 4.251055 4.502595 4.065935 3.494831 5.721671 6.028229 6.774997 6.538031 6.539822 7.887123 7.886346 2.099093 8.462744 0.000000 6.150921 8.358184 2.044017 3.232897 3.989025 3.723695 4.860799 3.187213 1.091243 2.177209 4.088272 4.287552 2.165775 2.729127 5.516388 4.489510 6.621159 5.781046 4.650780 6.711509 4.283978 0.000000 4.762588 8.071815 3.241164 2.055349 4.244380 4.724746 4.710256 3.200487 2.204034 1.088817 4.307430 4.123287 2.708994 2.935099 4.751482 4.923444 5.908311 6.050549 4.233451 6.455806 4.938108 2.808951 0.000000 4.975767 8.693000 2.757614 2.089986 2.835398 3.080398 3.079075 2.847453 2.177392 1.093197 3.388409 4.249301 3.479758 3.998022 5.061845 5.121050 6.389273 6.436625 2.828604 6.960618 3.162664 2.382482 1.786991 0.000000 2.738243 6.548387 3.334709 2.814612 2.061257 3.289725 3.936920 2.176519 4.382772 3.969954 1.087340 2.686445 5.362927 6.681654 2.904742 3.817818 4.117840 4.812737 2.681137 4.915785 4.130788 5.056568 4.808138 4.058642 0.000000 4.200165 6.711711 2.571553 3.372516 2.078670 2.621873 4.247515 2.158394 3.931673 4.110525 1.088629 2.806959 4.966153 6.362854 3.663909 3.373023 4.737463 4.510417 3.326176 5.071449 3.845901 4.369043 5.132238 4.171671 1.770407 0.000000 4.801043 6.021145 2.772620 2.851206 5.221853 5.692888 6.566483 3.013059 2.151415 2.726676 4.552815 3.001339 1.094493 2.170798 3.837754 3.067361 4.551017 3.916737 5.802638 4.563883 6.445452 3.060890 2.722656 3.786416 5.097659 4.984570 0.000000 6.078519 6.603390 2.612876 3.888023 5.499427 5.586454 6.929554 3.552842 2.132717 3.465769 4.901031 3.698902 1.093829 2.162956 4.879582 3.242055 5.536367 4.145127 6.341535 5.207224 6.457014 2.530655 3.764288 4.288422 5.692551 5.005412 1.760170 0.000000 7.514368 8.891278 4.080721 4.782243 6.387751 6.244867 7.091267 5.053136 2.791638 3.655668 6.311799 5.680547 2.177024 1.094636 6.750462 5.604651 7.586420 6.574267 6.883216 7.488590 6.675852 2.537199 3.498980 4.185342 7.157267 6.638732 3.083256 2.518379 0.000000 6.534844 8.480016 4.200229 3.995224 6.164593 6.354612 6.746601 4.704020 2.817048 2.970929 6.061261 5.267761 2.184594 1.093840 6.053275 5.520996 6.912682 6.447270 6.401388 7.069628 6.676299 3.075931 2.340161 3.675521 6.709104 6.640611 2.537688 3.082440 1.768663 0.000000 7.206513 7.928228 4.623429 4.967311 7.141256 7.285975 8.082486 5.297187 3.483641 4.201715 6.764223 5.480236 2.171391 1.092981 6.327641 5.295347 6.909976 5.968092 7.629073 6.729914 7.838400 3.741344 3.816125 5.038483 7.444447 7.137423 2.510297 2.501430 1.768629 1.765242 0.000000 4.915076 4.865574 2.327233 3.806216 4.745693 5.086006 6.747111 2.685182 3.242042 4.247634 3.620524 2.137265 3.125195 4.606409 3.368244 1.080686 3.857406 2.136082 5.856304 3.366472 6.278127 3.888899 4.927246 4.974027 4.224018 3.355545 3.030094 2.615589 5.041178 5.284442 4.953561 0.000000 2.786333 2.861869 5.851142 5.028574 6.537426 7.693258 8.280998 4.744923 6.514051 6.337197 5.248187 3.419853 6.347110 7.565421 2.152990 3.858082 1.081366 3.403049 6.975006 2.154046 8.595919 7.564104 6.573610 7.116480 4.692524 5.558198 5.411694 6.532277 8.479656 7.661020 7.720466 4.938767 0.000000 5.626972 2.879568 4.725289 5.640314 6.853000 7.380612 8.937888 4.678993 5.483509 6.331982 5.515999 3.419037 4.910988 6.210410 3.862610 2.152813 3.403678 1.082087 7.890526 2.154328 8.595297 6.223247 6.799815 7.192364 5.748264 5.212930 4.444882 4.332135 6.816837 6.903555 6.170808 2.466620 4.299112 0.000000 3.784184 8.721913 4.423149 3.067303 2.129508 3.236621 2.153761 3.512688 4.811597 3.708368 2.820871 4.596037 6.040689 6.935980 4.740830 5.879224 6.070308 7.006261 1.078144 7.066841 3.156664 5.276042 4.301976 3.260392 2.609349 3.776357 5.909653 6.716498 7.318179 6.595486 7.857816 6.155008 6.469655 7.974299 0.000000 7.373773 11.140123 4.873755 5.249513 3.134844 2.099300 2.154001 5.175475 5.096180 4.793347 4.485094 6.658492 6.609060 7.217681 7.551266 7.372800 8.890742 8.735138 3.140601 9.398553 1.078774 4.661686 5.612145 3.831450 5.173454 4.709580 7.154104 6.987071 6.962430 7.140789 8.295621 6.997439 9.631611 9.376129 4.169787 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251032 0.1651539 0.1392868 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= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.37D-07 NBFU= 565 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= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93699034555 -1777.93699035 1 1.772214753018e+03 -8.206438673946e+03 2.645543150952e+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. 11128 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= 810000000 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= 4.08D-14 1.00D-09 XBig12= 2.48D+02 5.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.95D+01 7.00D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.92D-01 3.62D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.62D-03 2.62D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.90D-06 2.77D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.45D-08 1.20D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.10D-11 3.67D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.39D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 690 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.990 -2.011 263.501 -15.505 -46.238 265.631 372.904 -2.917 276.443 -17.154 -58.934 292.013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT107293.600S Wed Jul 21 11:28:15 2021 8.84802099e-01 1.18250624e+00 9.53905829e-03 3.63989890e+02 -2.01066011e+00 2.63500771e+02 -1.55046673e+01 -4.62376604e+01 2.65631490e+02 -0.0029 -0.0020 -0.0016 2.1167 4.9903 11.1511 32.8441 37.2362 43.6513 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 32.8164 37.1361 43.6088 67.3650 81.1124 99.5782 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281.0299303|48.551073|337.9615556|34.9663052|-29.5207348|274.1306659 -0.000000043 -0.000004950 0.000007082 0.000008124 0.000012007 0.000000644 -0.000003103 0.000014420 -0.000002970 0.000018913 -0.000003746 -0.000010093 -0.000017325 -0.000032225 0.000027543 -0.000002899 -0.000003290 -0.000001592 0.000004729 0.000020768 -0.000000914 0.000014411 0.000001547 0.000013389 0.000006870 0.000001141 0.000006348 -0.000016127 -0.000019996 -0.000006396 0.000002994 0.000015248 -0.000008624 -0.000018604 -0.000018389 -0.000002210 -0.000009023 0.000000156 -0.000002543 0.000002955 0.000002587 0.000001316 -0.000011724 0.000020512 -0.000027186 0.000006553 0.000011005 0.000002546 0.000018989 0.000001290 0.000018236 0.000008465 0.000009373 0.000007531 -0.000004974 -0.000001516 -0.000035682 -0.000031104 -0.000037823 -0.000007035 0.000018235 0.000014238 0.000003715 0.000000383 -0.000006615 0.000000481 0.000001612 0.000010193 -0.000002017 0.000006433 0.000008636 0.000004525 -0.000007740 -0.000004042 0.000000254 -0.000002254 -0.000001839 -0.000001382 0.000000855 -0.000003321 0.000002368 -0.000000442 -0.000000498 0.000007122 0.000002344 0.000000500 0.000004894 0.000000184 0.000002136 -0.000001161 0.000000500 -0.000005879 0.000001182 0.000002108 -0.000000972 0.000002145 -0.000002332 0.000000415 -0.000004401 0.000000754 -0.000000726 0.000004808 0.000000757 -0.000002543 0.000000396 0.000000528 0.000002197 -0.000002318 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 21-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/CONF45/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 CONF45 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 2010.7825475371 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 -0.0449763688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382948 0.000000 4.604480 6.709592 0.000000 3.040118 6.742090 2.276772 0.000000 4.362069 8.207376 2.930351 2.841262 0.000000 5.669448 9.089473 3.141131 3.746855 1.363020 0.000000 5.741992 10.214371 4.626679 4.070742 2.193838 2.262599 0.000000 3.212507 6.095822 1.417083 1.425275 2.485717 3.295103 4.344209 0.000000 5.161487 7.414546 1.451349 2.321521 3.710349 3.824080 4.857928 2.338509 0.000000 4.460676 7.790340 2.292972 1.443830 3.259231 3.699591 4.000464 2.326380 1.522485 0.000000 3.444152 6.782928 2.391158 2.459756 1.451288 2.470596 3.599150 1.545548 3.522184 3.336168 0.000000 2.781049 4.561959 2.442696 2.423261 3.812017 4.688075 5.765993 1.534977 3.325198 3.508043 2.517754 0.000000 5.552309 6.847800 2.466966 3.139625 5.095849 5.305863 6.328660 3.189995 1.526399 2.570888 4.627655 3.547404 0.000000 6.702379 8.053932 3.816736 4.172328 6.186692 6.279232 7.032215 4.551561 2.535075 3.235888 5.947179 5.001374 1.529993 0.000000 1.766965 4.011839 3.763061 3.008504 4.515847 5.618263 6.329826 2.593545 4.494002 4.329696 3.235896 1.401347 4.612525 5.943629 0.000000 4.048796 4.015600 2.746968 3.559593 4.770829 5.382646 6.810024 2.526182 3.649489 4.324514 3.476585 1.397941 3.503126 4.992647 2.388241 0.000000 2.682603 2.719311 4.875009 4.331948 5.845396 6.910136 7.706837 3.873712 5.593004 5.582221 4.498094 2.443380 5.425191 6.721356 1.392711 2.776724 0.000000 4.545114 2.729754 4.129580 4.737013 6.045181 6.714846 8.109358 3.827796 4.930766 5.578553 4.674676 2.442171 4.507910 5.887087 2.780534 1.390313 2.422071 0.000000 4.445413 8.978211 3.932773 3.106702 1.344493 2.210688 1.326444 3.321162 4.367351 3.463351 2.506584 4.624085 5.746520 6.644883 5.066381 5.766222 6.431954 7.002299 0.000000 3.984650 1.761740 4.999017 5.026341 6.481522 7.364329 8.482289 4.334164 5.752335 6.091114 5.073200 2.800273 5.359864 6.676796 2.391828 2.388092 1.388440 1.388224 7.266910 0.000000 6.304758 10.205543 4.160139 4.318557 2.094508 1.320869 1.363187 4.251055 4.502595 4.065935 3.494831 5.721671 6.028229 6.774997 6.538031 6.539822 7.887123 7.886346 2.099093 8.462744 0.000000 6.150921 8.358184 2.044017 3.232897 3.989025 3.723695 4.860799 3.187213 1.091243 2.177209 4.088272 4.287552 2.165775 2.729127 5.516388 4.489510 6.621159 5.781046 4.650780 6.711509 4.283978 0.000000 4.762588 8.071815 3.241164 2.055349 4.244380 4.724746 4.710256 3.200487 2.204034 1.088817 4.307430 4.123287 2.708994 2.935099 4.751482 4.923444 5.908311 6.050549 4.233451 6.455806 4.938108 2.808951 0.000000 4.975767 8.693000 2.757614 2.089986 2.835398 3.080398 3.079075 2.847453 2.177392 1.093197 3.388409 4.249301 3.479758 3.998022 5.061845 5.121050 6.389273 6.436625 2.828604 6.960618 3.162664 2.382482 1.786991 0.000000 2.738243 6.548387 3.334709 2.814612 2.061257 3.289725 3.936920 2.176519 4.382772 3.969954 1.087340 2.686445 5.362927 6.681654 2.904742 3.817818 4.117840 4.812737 2.681137 4.915785 4.130788 5.056568 4.808138 4.058642 0.000000 4.200165 6.711711 2.571553 3.372516 2.078670 2.621873 4.247515 2.158394 3.931673 4.110525 1.088629 2.806959 4.966153 6.362854 3.663909 3.373023 4.737463 4.510417 3.326176 5.071449 3.845901 4.369043 5.132238 4.171671 1.770407 0.000000 4.801043 6.021145 2.772620 2.851206 5.221853 5.692888 6.566483 3.013059 2.151415 2.726676 4.552815 3.001339 1.094493 2.170798 3.837754 3.067361 4.551017 3.916737 5.802638 4.563883 6.445452 3.060890 2.722656 3.786416 5.097659 4.984570 0.000000 6.078519 6.603390 2.612876 3.888023 5.499427 5.586454 6.929554 3.552842 2.132717 3.465769 4.901031 3.698902 1.093829 2.162956 4.879582 3.242055 5.536367 4.145127 6.341535 5.207224 6.457014 2.530655 3.764288 4.288422 5.692551 5.005412 1.760170 0.000000 7.514368 8.891278 4.080721 4.782243 6.387751 6.244867 7.091267 5.053136 2.791638 3.655668 6.311799 5.680547 2.177024 1.094636 6.750462 5.604651 7.586420 6.574267 6.883216 7.488590 6.675852 2.537199 3.498980 4.185342 7.157267 6.638732 3.083256 2.518379 0.000000 6.534844 8.480016 4.200229 3.995224 6.164593 6.354612 6.746601 4.704020 2.817048 2.970929 6.061261 5.267761 2.184594 1.093840 6.053275 5.520996 6.912682 6.447270 6.401388 7.069628 6.676299 3.075931 2.340161 3.675521 6.709104 6.640611 2.537688 3.082440 1.768663 0.000000 7.206513 7.928228 4.623429 4.967311 7.141256 7.285975 8.082486 5.297187 3.483641 4.201715 6.764223 5.480236 2.171391 1.092981 6.327641 5.295347 6.909976 5.968092 7.629073 6.729914 7.838400 3.741344 3.816125 5.038483 7.444447 7.137423 2.510297 2.501430 1.768629 1.765242 0.000000 4.915076 4.865574 2.327233 3.806216 4.745693 5.086006 6.747111 2.685182 3.242042 4.247634 3.620524 2.137265 3.125195 4.606409 3.368244 1.080686 3.857406 2.136082 5.856304 3.366472 6.278127 3.888899 4.927246 4.974027 4.224018 3.355545 3.030094 2.615589 5.041178 5.284442 4.953561 0.000000 2.786333 2.861869 5.851142 5.028574 6.537426 7.693258 8.280998 4.744923 6.514051 6.337197 5.248187 3.419853 6.347110 7.565421 2.152990 3.858082 1.081366 3.403049 6.975006 2.154046 8.595919 7.564104 6.573610 7.116480 4.692524 5.558198 5.411694 6.532277 8.479656 7.661020 7.720466 4.938767 0.000000 5.626972 2.879568 4.725289 5.640314 6.853000 7.380612 8.937888 4.678993 5.483509 6.331982 5.515999 3.419037 4.910988 6.210410 3.862610 2.152813 3.403678 1.082087 7.890526 2.154328 8.595297 6.223247 6.799815 7.192364 5.748264 5.212930 4.444882 4.332135 6.816837 6.903555 6.170808 2.466620 4.299112 0.000000 3.784184 8.721913 4.423149 3.067303 2.129508 3.236621 2.153761 3.512688 4.811597 3.708368 2.820871 4.596037 6.040689 6.935980 4.740830 5.879224 6.070308 7.006261 1.078144 7.066841 3.156664 5.276042 4.301976 3.260392 2.609349 3.776357 5.909653 6.716498 7.318179 6.595486 7.857816 6.155008 6.469655 7.974299 0.000000 7.373773 11.140123 4.873755 5.249513 3.134844 2.099300 2.154001 5.175475 5.096180 4.793347 4.485094 6.658492 6.609060 7.217681 7.551266 7.372800 8.890742 8.735138 3.140601 9.398553 1.078774 4.661686 5.612145 3.831450 5.173454 4.709580 7.154104 6.987071 6.962430 7.140789 8.295621 6.997439 9.631611 9.376129 4.169787 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251032 0.1651539 0.1392868 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= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.37D-07 NBFU= 565 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= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93699034551 -1777.93699034542 0.000000000090 -1777.93699035 2 1.772214753363e+03 -8.206438674592e+03 2.645543151254e+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. PT1680.500S Wed Jul 21 11:30:07 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RRCONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9369903 RMSD=5.356e-09 Dipole=-0.5813632,1.3565299,-0.0559699 Quadrupole=12.0352635,-13.3168277,1.2815642,-7.4641828,-0.7197173,-2.6855687 PG=C01 [X(C14H15Cl2N3O2)] 0 1.938499498 -0.2997972486 1.9578312205 0 2.9339114877 4.6041627254 -0.0262210446 0 -1.4382565799 -0.3546677572 -1.1719840248 0 -0.8837805328 -0.8615481446 0.9772762218 0 -0.1543940338 -2.9613078655 -0.7924052307 0 -0.9923578267 -3.4056908796 -1.7712630747 0 -1.026675583 -4.8110567672 0.001622784 0 -0.3375475061 -0.5322858488 -0.2973318154 0 -2.6572869438 -0.2518514076 -0.3910824963 0 -2.2975867027 -1.1064063853 0.8165234715 0 0.5267465078 -1.6817585888 -0.8633947983 0 0.5089040348 0.7434852112 -0.1874086658 0 -3.0072103218 1.1992658955 -0.0721682001 0 -4.4045051824 1.3335574671 0.5364474012 0 1.5212955652 0.9330840288 0.7627955038 0 0.2908460215 1.7786477321 -1.1012619662 0 2.2658973185 2.1085232935 0.8224194614 0 1.0196772951 2.9622231397 -1.0708735595 0 -0.2003808448 -3.8045276176 0.2537906294 0 1.9995172059 3.112405718 -0.0990069006 0 -1.4845985556 -4.5138630017 -1.2474814117 0 -3.4427722051 -0.7121370921 -0.9927142748 0 -2.7921917205 -0.8043858133 1.7383003744 0 -2.4770883309 -2.1680146605 0.6271919316 0 1.4536295045 -1.7687729043 -0.3015904013 0 0.763797567 -1.4633396324 -1.9032088743 0 -2.2526889819 1.6116803053 0.6049785572 0 -2.9497233618 1.7699989602 -1.0035226012 0 -5.1679563233 0.9434730812 -0.1441434731 0 -4.4874777841 0.7881402982 1.480969176 0 -4.638138446 2.3821466827 0.7376501496 0 -0.4778145363 1.6535993803 -1.8505326782 0 3.0356718118 2.2321617949 1.5717619222 0 0.8236929012 3.7479858451 -1.7885640009 0 0.378671851 -3.6516428404 1.1502943468 0 -2.1877165501 -5.1313829718 -1.7841810813 Gaussian 16 21-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/CONF45/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 CONF45 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 2010.7825475371 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 -0.0449763688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382948 0.000000 4.604480 6.709592 0.000000 3.040118 6.742090 2.276772 0.000000 4.362069 8.207376 2.930351 2.841262 0.000000 5.669448 9.089473 3.141131 3.746855 1.363020 0.000000 5.741992 10.214371 4.626679 4.070742 2.193838 2.262599 0.000000 3.212507 6.095822 1.417083 1.425275 2.485717 3.295103 4.344209 0.000000 5.161487 7.414546 1.451349 2.321521 3.710349 3.824080 4.857928 2.338509 0.000000 4.460676 7.790340 2.292972 1.443830 3.259231 3.699591 4.000464 2.326380 1.522485 0.000000 3.444152 6.782928 2.391158 2.459756 1.451288 2.470596 3.599150 1.545548 3.522184 3.336168 0.000000 2.781049 4.561959 2.442696 2.423261 3.812017 4.688075 5.765993 1.534977 3.325198 3.508043 2.517754 0.000000 5.552309 6.847800 2.466966 3.139625 5.095849 5.305863 6.328660 3.189995 1.526399 2.570888 4.627655 3.547404 0.000000 6.702379 8.053932 3.816736 4.172328 6.186692 6.279232 7.032215 4.551561 2.535075 3.235888 5.947179 5.001374 1.529993 0.000000 1.766965 4.011839 3.763061 3.008504 4.515847 5.618263 6.329826 2.593545 4.494002 4.329696 3.235896 1.401347 4.612525 5.943629 0.000000 4.048796 4.015600 2.746968 3.559593 4.770829 5.382646 6.810024 2.526182 3.649489 4.324514 3.476585 1.397941 3.503126 4.992647 2.388241 0.000000 2.682603 2.719311 4.875009 4.331948 5.845396 6.910136 7.706837 3.873712 5.593004 5.582221 4.498094 2.443380 5.425191 6.721356 1.392711 2.776724 0.000000 4.545114 2.729754 4.129580 4.737013 6.045181 6.714846 8.109358 3.827796 4.930766 5.578553 4.674676 2.442171 4.507910 5.887087 2.780534 1.390313 2.422071 0.000000 4.445413 8.978211 3.932773 3.106702 1.344493 2.210688 1.326444 3.321162 4.367351 3.463351 2.506584 4.624085 5.746520 6.644883 5.066381 5.766222 6.431954 7.002299 0.000000 3.984650 1.761740 4.999017 5.026341 6.481522 7.364329 8.482289 4.334164 5.752335 6.091114 5.073200 2.800273 5.359864 6.676796 2.391828 2.388092 1.388440 1.388224 7.266910 0.000000 6.304758 10.205543 4.160139 4.318557 2.094508 1.320869 1.363187 4.251055 4.502595 4.065935 3.494831 5.721671 6.028229 6.774997 6.538031 6.539822 7.887123 7.886346 2.099093 8.462744 0.000000 6.150921 8.358184 2.044017 3.232897 3.989025 3.723695 4.860799 3.187213 1.091243 2.177209 4.088272 4.287552 2.165775 2.729127 5.516388 4.489510 6.621159 5.781046 4.650780 6.711509 4.283978 0.000000 4.762588 8.071815 3.241164 2.055349 4.244380 4.724746 4.710256 3.200487 2.204034 1.088817 4.307430 4.123287 2.708994 2.935099 4.751482 4.923444 5.908311 6.050549 4.233451 6.455806 4.938108 2.808951 0.000000 4.975767 8.693000 2.757614 2.089986 2.835398 3.080398 3.079075 2.847453 2.177392 1.093197 3.388409 4.249301 3.479758 3.998022 5.061845 5.121050 6.389273 6.436625 2.828604 6.960618 3.162664 2.382482 1.786991 0.000000 2.738243 6.548387 3.334709 2.814612 2.061257 3.289725 3.936920 2.176519 4.382772 3.969954 1.087340 2.686445 5.362927 6.681654 2.904742 3.817818 4.117840 4.812737 2.681137 4.915785 4.130788 5.056568 4.808138 4.058642 0.000000 4.200165 6.711711 2.571553 3.372516 2.078670 2.621873 4.247515 2.158394 3.931673 4.110525 1.088629 2.806959 4.966153 6.362854 3.663909 3.373023 4.737463 4.510417 3.326176 5.071449 3.845901 4.369043 5.132238 4.171671 1.770407 0.000000 4.801043 6.021145 2.772620 2.851206 5.221853 5.692888 6.566483 3.013059 2.151415 2.726676 4.552815 3.001339 1.094493 2.170798 3.837754 3.067361 4.551017 3.916737 5.802638 4.563883 6.445452 3.060890 2.722656 3.786416 5.097659 4.984570 0.000000 6.078519 6.603390 2.612876 3.888023 5.499427 5.586454 6.929554 3.552842 2.132717 3.465769 4.901031 3.698902 1.093829 2.162956 4.879582 3.242055 5.536367 4.145127 6.341535 5.207224 6.457014 2.530655 3.764288 4.288422 5.692551 5.005412 1.760170 0.000000 7.514368 8.891278 4.080721 4.782243 6.387751 6.244867 7.091267 5.053136 2.791638 3.655668 6.311799 5.680547 2.177024 1.094636 6.750462 5.604651 7.586420 6.574267 6.883216 7.488590 6.675852 2.537199 3.498980 4.185342 7.157267 6.638732 3.083256 2.518379 0.000000 6.534844 8.480016 4.200229 3.995224 6.164593 6.354612 6.746601 4.704020 2.817048 2.970929 6.061261 5.267761 2.184594 1.093840 6.053275 5.520996 6.912682 6.447270 6.401388 7.069628 6.676299 3.075931 2.340161 3.675521 6.709104 6.640611 2.537688 3.082440 1.768663 0.000000 7.206513 7.928228 4.623429 4.967311 7.141256 7.285975 8.082486 5.297187 3.483641 4.201715 6.764223 5.480236 2.171391 1.092981 6.327641 5.295347 6.909976 5.968092 7.629073 6.729914 7.838400 3.741344 3.816125 5.038483 7.444447 7.137423 2.510297 2.501430 1.768629 1.765242 0.000000 4.915076 4.865574 2.327233 3.806216 4.745693 5.086006 6.747111 2.685182 3.242042 4.247634 3.620524 2.137265 3.125195 4.606409 3.368244 1.080686 3.857406 2.136082 5.856304 3.366472 6.278127 3.888899 4.927246 4.974027 4.224018 3.355545 3.030094 2.615589 5.041178 5.284442 4.953561 0.000000 2.786333 2.861869 5.851142 5.028574 6.537426 7.693258 8.280998 4.744923 6.514051 6.337197 5.248187 3.419853 6.347110 7.565421 2.152990 3.858082 1.081366 3.403049 6.975006 2.154046 8.595919 7.564104 6.573610 7.116480 4.692524 5.558198 5.411694 6.532277 8.479656 7.661020 7.720466 4.938767 0.000000 5.626972 2.879568 4.725289 5.640314 6.853000 7.380612 8.937888 4.678993 5.483509 6.331982 5.515999 3.419037 4.910988 6.210410 3.862610 2.152813 3.403678 1.082087 7.890526 2.154328 8.595297 6.223247 6.799815 7.192364 5.748264 5.212930 4.444882 4.332135 6.816837 6.903555 6.170808 2.466620 4.299112 0.000000 3.784184 8.721913 4.423149 3.067303 2.129508 3.236621 2.153761 3.512688 4.811597 3.708368 2.820871 4.596037 6.040689 6.935980 4.740830 5.879224 6.070308 7.006261 1.078144 7.066841 3.156664 5.276042 4.301976 3.260392 2.609349 3.776357 5.909653 6.716498 7.318179 6.595486 7.857816 6.155008 6.469655 7.974299 0.000000 7.373773 11.140123 4.873755 5.249513 3.134844 2.099300 2.154001 5.175475 5.096180 4.793347 4.485094 6.658492 6.609060 7.217681 7.551266 7.372800 8.890742 8.735138 3.140601 9.398553 1.078774 4.661686 5.612145 3.831450 5.173454 4.709580 7.154104 6.987071 6.962430 7.140789 8.295621 6.997439 9.631611 9.376129 4.169787 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251032 0.1651539 0.1392868 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= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.37D-07 NBFU= 565 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= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93699034551 -1777.93699034549 0.000000000016 -1777.93699035 2 1.772214753363e+03 -8.206438674592e+03 2.645543151254e+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 5.0244 246.76 0.0027 0.000 84 86 0.43253 85 86 0.10313 85 87 0.53547 -1777.75234634 2 Singlet-A 5.4550 227.28 0.1404 0.000 83 86 -0.35910 84 87 -0.19479 85 86 0.55163 3 Singlet-A 5.5678 222.68 0.0346 0.000 82 86 0.18621 83 86 0.55328 84 87 -0.22184 85 86 0.30592 4 Singlet-A 5.6589 219.10 0.0120 0.000 82 87 0.15339 83 87 0.66313 85 87 -0.12434 5 Singlet-A 5.7473 215.73 0.0025 0.000 85 88 0.51015 85 89 0.45920 6 Singlet-A 5.9334 208.96 0.0207 0.000 81 86 -0.32052 82 86 0.57254 83 86 -0.11896 84 87 0.20003 7 Singlet-A 6.0154 206.11 0.0300 0.000 84 88 0.47947 84 89 0.45565 8 Singlet-A 6.0327 205.52 0.4241 0.000 81 86 0.11317 81 87 -0.13343 82 87 0.39309 84 86 -0.39080 84 88 -0.14028 85 87 0.32962 9 Singlet-A 6.0923 203.51 0.3193 0.000 81 86 0.29798 81 87 0.14368 82 87 -0.28678 84 86 -0.10401 84 87 0.40799 85 86 0.17844 85 88 0.16377 85 89 -0.18288 10 Singlet-A 6.1271 202.35 0.1261 0.000 81 86 -0.21947 81 87 -0.24122 82 86 -0.22187 82 87 0.26517 83 86 0.13895 84 86 0.23002 84 87 0.30177 85 86 0.13475 85 87 -0.12622 85 88 0.15180 85 89 -0.16430 PT53389.200S Wed Jul 21 12:25:57 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Electronic spectrum etaconazole_RR CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9369903 RMSD=5.341e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.938499498 -0.2997972486 1.9578312205 0 2.9339114877 4.6041627254 -0.0262210446 0 -1.4382565799 -0.3546677572 -1.1719840248 0 -0.8837805328 -0.8615481446 0.9772762218 0 -0.1543940338 -2.9613078655 -0.7924052307 0 -0.9923578267 -3.4056908796 -1.7712630747 0 -1.026675583 -4.8110567672 0.001622784 0 -0.3375475061 -0.5322858488 -0.2973318154 0 -2.6572869438 -0.2518514076 -0.3910824963 0 -2.2975867027 -1.1064063853 0.8165234715 0 0.5267465078 -1.6817585888 -0.8633947983 0 0.5089040348 0.7434852112 -0.1874086658 0 -3.0072103218 1.1992658955 -0.0721682001 0 -4.4045051824 1.3335574671 0.5364474012 0 1.5212955652 0.9330840288 0.7627955038 0 0.2908460215 1.7786477321 -1.1012619662 0 2.2658973185 2.1085232935 0.8224194614 0 1.0196772951 2.9622231397 -1.0708735595 0 -0.2003808448 -3.8045276176 0.2537906294 0 1.9995172059 3.112405718 -0.0990069006 0 -1.4845985556 -4.5138630017 -1.2474814117 0 -3.4427722051 -0.7121370921 -0.9927142748 0 -2.7921917205 -0.8043858133 1.7383003744 0 -2.4770883309 -2.1680146605 0.6271919316 0 1.4536295045 -1.7687729043 -0.3015904013 0 0.763797567 -1.4633396324 -1.9032088743 0 -2.2526889819 1.6116803053 0.6049785572 0 -2.9497233618 1.7699989602 -1.0035226012 0 -5.1679563233 0.9434730812 -0.1441434731 0 -4.4874777841 0.7881402982 1.480969176 0 -4.638138446 2.3821466827 0.7376501496 0 -0.4778145363 1.6535993803 -1.8505326782 0 3.0356718118 2.2321617949 1.5717619222 0 0.8236929012 3.7479858451 -1.7885640009 0 0.378671851 -3.6516428404 1.1502943468 0 -2.1877165501 -5.1313829718 -1.7841810813 Gaussian 16 21-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/CONF45/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 CONF45 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 2010.7825475371 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 -0.0449763688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382948 0.000000 4.604480 6.709592 0.000000 3.040118 6.742090 2.276772 0.000000 4.362069 8.207376 2.930351 2.841262 0.000000 5.669448 9.089473 3.141131 3.746855 1.363020 0.000000 5.741992 10.214371 4.626679 4.070742 2.193838 2.262599 0.000000 3.212507 6.095822 1.417083 1.425275 2.485717 3.295103 4.344209 0.000000 5.161487 7.414546 1.451349 2.321521 3.710349 3.824080 4.857928 2.338509 0.000000 4.460676 7.790340 2.292972 1.443830 3.259231 3.699591 4.000464 2.326380 1.522485 0.000000 3.444152 6.782928 2.391158 2.459756 1.451288 2.470596 3.599150 1.545548 3.522184 3.336168 0.000000 2.781049 4.561959 2.442696 2.423261 3.812017 4.688075 5.765993 1.534977 3.325198 3.508043 2.517754 0.000000 5.552309 6.847800 2.466966 3.139625 5.095849 5.305863 6.328660 3.189995 1.526399 2.570888 4.627655 3.547404 0.000000 6.702379 8.053932 3.816736 4.172328 6.186692 6.279232 7.032215 4.551561 2.535075 3.235888 5.947179 5.001374 1.529993 0.000000 1.766965 4.011839 3.763061 3.008504 4.515847 5.618263 6.329826 2.593545 4.494002 4.329696 3.235896 1.401347 4.612525 5.943629 0.000000 4.048796 4.015600 2.746968 3.559593 4.770829 5.382646 6.810024 2.526182 3.649489 4.324514 3.476585 1.397941 3.503126 4.992647 2.388241 0.000000 2.682603 2.719311 4.875009 4.331948 5.845396 6.910136 7.706837 3.873712 5.593004 5.582221 4.498094 2.443380 5.425191 6.721356 1.392711 2.776724 0.000000 4.545114 2.729754 4.129580 4.737013 6.045181 6.714846 8.109358 3.827796 4.930766 5.578553 4.674676 2.442171 4.507910 5.887087 2.780534 1.390313 2.422071 0.000000 4.445413 8.978211 3.932773 3.106702 1.344493 2.210688 1.326444 3.321162 4.367351 3.463351 2.506584 4.624085 5.746520 6.644883 5.066381 5.766222 6.431954 7.002299 0.000000 3.984650 1.761740 4.999017 5.026341 6.481522 7.364329 8.482289 4.334164 5.752335 6.091114 5.073200 2.800273 5.359864 6.676796 2.391828 2.388092 1.388440 1.388224 7.266910 0.000000 6.304758 10.205543 4.160139 4.318557 2.094508 1.320869 1.363187 4.251055 4.502595 4.065935 3.494831 5.721671 6.028229 6.774997 6.538031 6.539822 7.887123 7.886346 2.099093 8.462744 0.000000 6.150921 8.358184 2.044017 3.232897 3.989025 3.723695 4.860799 3.187213 1.091243 2.177209 4.088272 4.287552 2.165775 2.729127 5.516388 4.489510 6.621159 5.781046 4.650780 6.711509 4.283978 0.000000 4.762588 8.071815 3.241164 2.055349 4.244380 4.724746 4.710256 3.200487 2.204034 1.088817 4.307430 4.123287 2.708994 2.935099 4.751482 4.923444 5.908311 6.050549 4.233451 6.455806 4.938108 2.808951 0.000000 4.975767 8.693000 2.757614 2.089986 2.835398 3.080398 3.079075 2.847453 2.177392 1.093197 3.388409 4.249301 3.479758 3.998022 5.061845 5.121050 6.389273 6.436625 2.828604 6.960618 3.162664 2.382482 1.786991 0.000000 2.738243 6.548387 3.334709 2.814612 2.061257 3.289725 3.936920 2.176519 4.382772 3.969954 1.087340 2.686445 5.362927 6.681654 2.904742 3.817818 4.117840 4.812737 2.681137 4.915785 4.130788 5.056568 4.808138 4.058642 0.000000 4.200165 6.711711 2.571553 3.372516 2.078670 2.621873 4.247515 2.158394 3.931673 4.110525 1.088629 2.806959 4.966153 6.362854 3.663909 3.373023 4.737463 4.510417 3.326176 5.071449 3.845901 4.369043 5.132238 4.171671 1.770407 0.000000 4.801043 6.021145 2.772620 2.851206 5.221853 5.692888 6.566483 3.013059 2.151415 2.726676 4.552815 3.001339 1.094493 2.170798 3.837754 3.067361 4.551017 3.916737 5.802638 4.563883 6.445452 3.060890 2.722656 3.786416 5.097659 4.984570 0.000000 6.078519 6.603390 2.612876 3.888023 5.499427 5.586454 6.929554 3.552842 2.132717 3.465769 4.901031 3.698902 1.093829 2.162956 4.879582 3.242055 5.536367 4.145127 6.341535 5.207224 6.457014 2.530655 3.764288 4.288422 5.692551 5.005412 1.760170 0.000000 7.514368 8.891278 4.080721 4.782243 6.387751 6.244867 7.091267 5.053136 2.791638 3.655668 6.311799 5.680547 2.177024 1.094636 6.750462 5.604651 7.586420 6.574267 6.883216 7.488590 6.675852 2.537199 3.498980 4.185342 7.157267 6.638732 3.083256 2.518379 0.000000 6.534844 8.480016 4.200229 3.995224 6.164593 6.354612 6.746601 4.704020 2.817048 2.970929 6.061261 5.267761 2.184594 1.093840 6.053275 5.520996 6.912682 6.447270 6.401388 7.069628 6.676299 3.075931 2.340161 3.675521 6.709104 6.640611 2.537688 3.082440 1.768663 0.000000 7.206513 7.928228 4.623429 4.967311 7.141256 7.285975 8.082486 5.297187 3.483641 4.201715 6.764223 5.480236 2.171391 1.092981 6.327641 5.295347 6.909976 5.968092 7.629073 6.729914 7.838400 3.741344 3.816125 5.038483 7.444447 7.137423 2.510297 2.501430 1.768629 1.765242 0.000000 4.915076 4.865574 2.327233 3.806216 4.745693 5.086006 6.747111 2.685182 3.242042 4.247634 3.620524 2.137265 3.125195 4.606409 3.368244 1.080686 3.857406 2.136082 5.856304 3.366472 6.278127 3.888899 4.927246 4.974027 4.224018 3.355545 3.030094 2.615589 5.041178 5.284442 4.953561 0.000000 2.786333 2.861869 5.851142 5.028574 6.537426 7.693258 8.280998 4.744923 6.514051 6.337197 5.248187 3.419853 6.347110 7.565421 2.152990 3.858082 1.081366 3.403049 6.975006 2.154046 8.595919 7.564104 6.573610 7.116480 4.692524 5.558198 5.411694 6.532277 8.479656 7.661020 7.720466 4.938767 0.000000 5.626972 2.879568 4.725289 5.640314 6.853000 7.380612 8.937888 4.678993 5.483509 6.331982 5.515999 3.419037 4.910988 6.210410 3.862610 2.152813 3.403678 1.082087 7.890526 2.154328 8.595297 6.223247 6.799815 7.192364 5.748264 5.212930 4.444882 4.332135 6.816837 6.903555 6.170808 2.466620 4.299112 0.000000 3.784184 8.721913 4.423149 3.067303 2.129508 3.236621 2.153761 3.512688 4.811597 3.708368 2.820871 4.596037 6.040689 6.935980 4.740830 5.879224 6.070308 7.006261 1.078144 7.066841 3.156664 5.276042 4.301976 3.260392 2.609349 3.776357 5.909653 6.716498 7.318179 6.595486 7.857816 6.155008 6.469655 7.974299 0.000000 7.373773 11.140123 4.873755 5.249513 3.134844 2.099300 2.154001 5.175475 5.096180 4.793347 4.485094 6.658492 6.609060 7.217681 7.551266 7.372800 8.890742 8.735138 3.140601 9.398553 1.078774 4.661686 5.612145 3.831450 5.173454 4.709580 7.154104 6.987071 6.962430 7.140789 8.295621 6.997439 9.631611 9.376129 4.169787 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251032 0.1651539 0.1392868 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= 1.03D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.03D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94109711472 -1778.00482520671 -0.063728091998 -1778.00474764343 0.000077563283 -1778.00529088516 -0.000543241734 -1778.00532455049 -0.000033665324 -1778.00532876367 -0.000004213183 -1778.00532922113 -0.000000457459 -1778.00532925487 -0.000000033741 -1778.00532925964 -0.000000004773 -1778.00532926031 -0.000000000663 -1778.00532926046 -0.000000000149 -1778.00532926052 -0.000000000065 -1778.00532926 12 1.771901421480e+03 -8.206554305165e+03 2.645903774795e+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. PT48793.500S Wed Jul 21 13:16:54 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Single Point etaconazole_RR CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0053293 RMSD=6.240e-09 Dipole=-0.5522227,1.3326551,-0.0586028 Quadrupole=11.6612145,-13.2373116,1.5760971,-7.5555937,-0.7307442,-2.6628215 PG=C01 [X(C14H15Cl2N3O2)] 0 1.938499498 -0.2997972486 1.9578312205 0 2.9339114877 4.6041627254 -0.0262210446 0 -1.4382565799 -0.3546677572 -1.1719840248 0 -0.8837805328 -0.8615481446 0.9772762218 0 -0.1543940338 -2.9613078655 -0.7924052307 0 -0.9923578267 -3.4056908796 -1.7712630747 0 -1.026675583 -4.8110567672 0.001622784 0 -0.3375475061 -0.5322858488 -0.2973318154 0 -2.6572869438 -0.2518514076 -0.3910824963 0 -2.2975867027 -1.1064063853 0.8165234715 0 0.5267465078 -1.6817585888 -0.8633947983 0 0.5089040348 0.7434852112 -0.1874086658 0 -3.0072103218 1.1992658955 -0.0721682001 0 -4.4045051824 1.3335574671 0.5364474012 0 1.5212955652 0.9330840288 0.7627955038 0 0.2908460215 1.7786477321 -1.1012619662 0 2.2658973185 2.1085232935 0.8224194614 0 1.0196772951 2.9622231397 -1.0708735595 0 -0.2003808448 -3.8045276176 0.2537906294 0 1.9995172059 3.112405718 -0.0990069006 0 -1.4845985556 -4.5138630017 -1.2474814117 0 -3.4427722051 -0.7121370921 -0.9927142748 0 -2.7921917205 -0.8043858133 1.7383003744 0 -2.4770883309 -2.1680146605 0.6271919316 0 1.4536295045 -1.7687729043 -0.3015904013 0 0.763797567 -1.4633396324 -1.9032088743 0 -2.2526889819 1.6116803053 0.6049785572 0 -2.9497233618 1.7699989602 -1.0035226012 0 -5.1679563233 0.9434730812 -0.1441434731 0 -4.4874777841 0.7881402982 1.480969176 0 -4.638138446 2.3821466827 0.7376501496 0 -0.4778145363 1.6535993803 -1.8505326782 0 3.0356718118 2.2321617949 1.5717619222 0 0.8236929012 3.7479858451 -1.7885640009 0 0.378671851 -3.6516428404 1.1502943468 0 -2.1877165501 -5.1313829718 -1.7841810813