Gaussian 16 GINC-BELVIS6 PAULAPLA Optimization etaconazole_RS CONF50 water EM64L-G16RevC.01 27-Aug-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-2615297/Gau-4633.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615297/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF50/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_RS CONF50 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 1.7315 1.7272 1.3941 1.4257 1.4027 1.4171 1.336 1.4372 1.3343 1.3072 1.3104 1.3471 1.5371 1.525 1.5169 1.5115 1.098 1.0967 1.0898 1.0896 1.0871 1.3942 1.3913 1.5202 1.0938 1.0931 1.09 1.0901 1.0912 1.3867 1.3847 1.0805 1.3836 1.081 1.3831 1.0808 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 36 109.2404 109.1334 122.2348 109.7119 127.5807 102.2908 101.9449 107.105 107.0667 111.444 112.059 110.022 109.1184 101.5192 110.2689 109.6191 114.6375 110.4709 109.989 103.6158 110.9922 109.2278 111.7145 112.8074 108.4267 111.4234 108.5237 108.6014 109.1301 111.416 107.6311 123.2843 119.4316 117.2345 113.6399 109.216 107.2635 110.2848 109.6788 106.4699 110.6664 111.7494 111.3895 107.4249 107.5558 107.8613 121.8426 116.3162 121.8349 122.1575 119.4651 118.3773 118.9667 120.2523 120.7807 118.8278 120.1737 120.998 110.5362 123.0018 126.4349 119.1421 119.8811 120.9753 115.5028 121.5005 122.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -15.9232 -136.289 104.4574 28.1319 150.0558 -88.7123 -4.6128 112.518 -125.8953 21.5697 -98.4755 142.0265 -173.5373 -0.8722 86.8372 -152.9816 -36.25 -84.4399 35.7413 152.4729 1.2551 179.4702 173.4232 -8.3617 0.2418 -179.0943 -1.0124 -179.1517 0.475 179.8 58.9623 -60.8609 -179.5736 -58.1915 -178.0146 63.2727 179.7046 59.8814 -58.8313 -168.3526 14.2824 -49.7026 132.9324 73.6213 -103.7437 -29.5985 89.9536 -147.5967 -148.4424 -28.8904 93.5593 86.6233 -153.8247 -31.3749 63.6954 -59.9012 -174.9077 177.4968 53.9002 -61.1063 -57.3159 179.0875 64.081 0.9488 -178.1019 178.3677 -0.6829 178.1372 -1.7572 0.6145 -179.2799 177.9898 -62.3364 58.388 -58.9978 60.6761 -178.5995 57.9508 177.6246 -61.651 -178.7281 1.074 0.3722 -179.8257 -0.235 -179.9769 179.6605 -0.0814 179.602 0.0356 -0.199 -179.7654 -179.6664 -0.1031 0.0733 179.6366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2023.6827882929 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= 2.02D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.74D-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) 0.00441 0.00504 0.00527 0.00688 0.00795 0.00896 0.01245 0.01568 0.01867 0.02199 0.02248 0.02266 0.02284 0.02299 0.02304 0.02311 0.02565 0.02655 0.02743 0.03633 0.03675 0.04084 0.04540 0.04677 0.04927 0.05101 0.05308 0.05603 0.05632 0.05650 0.05813 0.07338 0.08486 0.08506 0.09305 0.09825 0.10411 0.10973 0.11458 0.12280 0.12945 0.15041 0.15844 0.15977 0.15998 0.16000 0.16001 0.16003 0.16016 0.16045 0.16997 0.19964 0.20857 0.21951 0.22427 0.22796 0.23279 0.24279 0.24613 0.24887 0.25013 0.25671 0.27265 0.28373 0.29536 0.30419 0.31110 0.32004 0.32628 0.33855 0.33981 0.34273 0.34454 0.34656 0.34712 0.34807 0.34818 0.34855 0.34909 0.35758 0.35887 0.35897 0.36168 0.36306 0.36575 0.37923 0.38156 0.39707 0.40847 0.41542 0.43683 0.44681 0.45967 0.47939 0.48410 0.49194 0.50672 0.52291 0.53989 0.57160 0.61065 0.64795 -4.62070522e-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 3.33796 3.32919 2.67055 2.74134 2.70121 2.72436 2.57723 2.74390 2.54146 2.49554 2.50673 2.57634 2.91810 2.89876 2.86960 2.86294 2.07228 2.06930 2.05836 2.05940 2.05223 2.64787 2.64157 2.89004 2.06893 2.06969 2.06566 2.06596 2.06817 2.63149 2.62790 2.04324 2.62428 2.04345 2.62335 2.04471 2.03585 2.03870 1.89469 1.88985 2.12668 1.91029 2.23588 1.79082 1.79154 1.86037 1.85745 1.94641 1.95350 1.90919 1.93552 1.76186 1.91293 1.89207 2.02154 1.92645 1.93791 1.79875 1.92131 1.88726 1.94726 1.98168 1.92264 1.94178 1.89821 1.88759 1.88849 1.94371 1.90334 2.16519 2.07303 2.04493 1.97241 1.89158 1.87349 1.93014 1.92163 1.87092 1.93408 1.93948 1.93681 1.88285 1.88433 1.88411 2.13275 2.02168 2.12876 2.13375 2.06958 2.07985 2.07028 2.10252 2.11038 2.06857 2.10441 2.11021 1.92698 2.14253 2.21352 2.07435 2.08879 2.12004 2.00495 2.12502 2.15315 -0.29383 -2.38137 1.78888 0.55553 2.69664 -1.46881 -0.11594 1.90819 -2.22268 0.45265 -1.62639 2.55564 -3.01297 -0.01372 1.58089 -2.62388 -0.55907 -1.38987 0.68855 2.75335 0.02013 -3.13890 3.00797 -0.15106 0.00327 -3.12615 -0.01677 -3.14004 0.00828 3.13747 1.09646 -0.98775 -3.07945 -0.92944 -3.01366 1.17783 -3.06683 1.13214 -0.95955 -2.99238 0.15782 -0.93888 2.21132 1.22403 -1.90895 -0.60055 1.46039 -2.63761 -2.66432 -0.60338 1.58181 1.39813 -2.82412 -0.63893 1.13612 -1.00952 -3.02495 3.11443 0.96879 -1.04665 -0.95376 -3.09940 1.16835 0.00223 3.14122 3.13534 -0.00885 -3.14050 -0.00452 0.00911 -3.13809 3.11222 -1.07773 1.01890 -1.04689 1.04634 -3.14021 1.01748 3.11071 -1.07584 -3.14089 0.00158 0.00314 -3.13757 -0.00363 3.13722 -3.13958 0.00127 -3.14003 0.00276 0.00068 -3.13972 3.14026 -0.00253 -0.00058 3.13981 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 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-0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00007 -0.00002 0.00003 -0.00008 0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00051 0.00043 0.00046 -0.00031 -0.00029 -0.00033 -0.00051 -0.00043 -0.00048 0.00032 0.00026 0.00022 -0.00004 -0.00003 -0.00010 -0.00013 -0.00010 -0.00012 -0.00014 -0.00011 -0.00014 0.00001 -0.00012 0.00002 0.00019 -0.00006 0.00023 0.00009 -0.00027 -0.00001 0.00022 0.00024 0.00020 0.00015 0.00017 0.00013 0.00021 0.00023 0.00019 0.00009 0.00010 0.00007 0.00009 0.00006 0.00008 -0.00001 0.00008 0.00006 -0.00005 0.00004 0.00003 -0.00002 0.00007 0.00005 -0.00017 -0.00019 -0.00022 -0.00014 -0.00015 -0.00019 -0.00014 -0.00016 -0.00019 0.00011 0.00007 0.00010 0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00010 -0.00010 -0.00010 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00003 -0.00002 0.00001 -0.00000 0.00004 -0.00001 0.00004 -0.00003 -0.00003 -0.00006 -0.00006 0.00004 0.00004 -0.00000 -0.00000 3.33793 3.32916 2.67051 2.74138 2.70121 2.72430 2.57722 2.74388 2.54145 2.49554 2.50671 2.57634 2.91810 2.89873 2.86960 2.86295 2.07226 2.06928 2.05836 2.05940 2.05222 2.64786 2.64156 2.89005 2.06891 2.06968 2.06565 2.06595 2.06816 2.63148 2.62789 2.04324 2.62427 2.04345 2.62334 2.04471 2.03586 2.03869 1.89475 1.88983 2.12671 1.91030 2.23585 1.79081 1.79154 1.86039 1.85749 1.94639 1.95354 1.90915 1.93548 1.76188 1.91295 1.89205 2.02154 1.92646 1.93788 1.79873 1.92138 1.88724 1.94730 1.98160 1.92266 1.94181 1.89819 1.88756 1.88847 1.94371 1.90339 2.16519 2.07303 2.04493 1.97240 1.89162 1.87347 1.93013 1.92161 1.87095 1.93408 1.93948 1.93681 1.88286 1.88433 1.88411 2.13275 2.02167 2.12876 2.13374 2.06957 2.07986 2.07028 2.10253 2.11038 2.06857 2.10442 2.11020 1.92698 2.14252 2.21354 2.07435 2.08879 2.12005 2.00495 2.12502 2.15315 -0.29332 -2.38094 1.78934 0.55522 2.69635 -1.46913 -0.11645 1.90777 -2.22316 0.45298 -1.62613 2.55585 -3.01301 -0.01375 1.58078 -2.62400 -0.55917 -1.38999 0.68840 2.75324 0.01999 -3.13890 3.00785 -0.15104 0.00346 -3.12621 -0.01654 -3.13996 0.00801 3.13746 1.09669 -0.98751 -3.07924 -0.92929 -3.01349 1.17796 -3.06662 1.13237 -0.95936 -2.99230 0.15792 -0.93881 2.21140 1.22410 -1.90887 -0.60056 1.46046 -2.63755 -2.66436 -0.60334 1.58184 1.39811 -2.82405 -0.63888 1.13595 -1.00970 -3.02517 3.11429 0.96863 -1.04684 -0.95390 -3.09955 1.16816 0.00234 3.14130 3.13544 -0.00879 -3.14055 -0.00457 0.00907 -3.13813 3.11212 -1.07783 1.01880 -1.04695 1.04628 -3.14027 1.01743 3.11066 -1.07589 -3.14095 0.00155 0.00312 -3.13756 -0.00363 3.13726 -3.13959 0.00130 -3.14005 0.00273 0.00063 -3.13977 3.14030 -0.00249 -0.00059 3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001097 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.134906e-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 1.7664 1.7617 1.4132 1.4507 1.4294 1.4417 1.3638 1.452 1.3449 1.3206 1.3265 1.3633 1.5442 1.534 1.5185 1.515 1.0966 1.095 1.0892 1.0898 1.086 1.4012 1.3979 1.5293 1.0948 1.0952 1.0931 1.0933 1.0944 1.3925 1.3906 1.0812 1.3887 1.0813 1.3882 1.082 1.0773 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 36 108.5579 108.2804 121.8501 109.4515 128.1062 102.6064 102.6475 106.5912 106.4239 111.5209 111.9272 109.3888 110.897 100.9474 109.6026 108.4076 115.8258 110.3772 111.0343 103.0605 110.083 108.1322 111.57 113.5417 110.1593 111.2559 108.7593 108.1507 108.2027 111.3667 109.0534 124.0561 118.7761 117.1661 113.0108 108.3796 107.3433 110.5887 110.1013 107.1959 110.8147 111.1242 110.9711 107.8796 107.9641 107.9515 122.1974 115.8336 121.9689 122.2546 118.578 119.1666 118.6185 120.4655 120.916 118.5203 120.5737 120.9059 110.408 122.7581 126.8254 118.8517 119.6788 121.4694 114.875 121.7548 123.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.8353 -136.4425 102.4953 31.8295 154.5061 -84.1565 -6.6428 109.3315 -127.3499 25.9352 -93.1853 146.4271 -172.6302 -0.7861 90.5782 -150.337 -32.0324 -79.6339 39.4509 157.7556 1.1531 -179.8459 172.3438 -8.6552 0.1872 -179.1151 -0.9609 -179.9113 0.4743 179.764 62.8228 -56.5942 -176.4393 -53.2531 -172.6701 67.4848 -175.7162 64.8668 -54.9783 -171.451 9.0422 -53.7941 126.699 70.1319 -109.3749 -34.4092 83.674 -151.1239 -152.6542 -34.5711 90.631 80.1068 -161.8101 -36.608 65.0951 -57.841 -173.3169 178.4435 55.5074 -59.9685 -54.6462 -177.5823 66.9418 0.1278 179.9789 179.642 -0.507 -179.9373 -0.2588 0.522 -179.7996 178.3171 -61.7495 58.3787 -59.9823 59.951 -179.9208 58.2972 178.2305 -61.6412 -179.9599 0.0906 0.1802 -179.7694 -0.208 179.7493 -179.8846 0.0727 -179.9102 0.1581 0.0391 -179.8926 179.9237 -0.1451 -0.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441348171 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 5.326941 0.000000 4.517278 6.658277 0.000000 2.946512 6.695556 2.249830 0.000000 4.450304 8.104887 2.799008 2.889445 0.000000 4.543317 8.902427 3.753565 3.095718 1.336047 0.000000 6.506903 10.137513 4.051496 4.476704 2.173454 2.244934 0.000000 3.150802 6.043332 1.394145 1.402746 2.458073 3.239958 4.290997 0.000000 5.044035 7.342170 1.425736 2.306776 3.636428 4.234957 4.465255 2.299212 0.000000 4.322828 7.681573 2.279814 1.417073 3.345354 3.476948 4.281207 2.297578 1.516922 0.000000 3.419024 6.684075 2.358856 2.439253 1.437218 2.428794 3.565280 1.537110 3.491468 3.355326 0.000000 2.736604 4.519472 2.413288 2.399646 3.779339 4.575459 5.740011 1.525036 3.262616 3.435686 2.494788 0.000000 6.470738 8.659805 2.410482 3.628028 4.172833 4.742462 4.252638 3.574858 1.511492 2.548981 4.431556 4.651114 0.000000 7.396856 8.712289 2.985915 4.773792 5.049385 5.867479 5.080353 4.356566 2.537422 3.906276 5.156579 5.159853 1.520233 0.000000 1.731503 3.974487 3.720707 2.963728 4.533366 5.080599 6.629877 2.569646 4.417047 4.228068 3.212021 1.394168 5.876664 6.501588 0.000000 4.000122 3.977818 2.737547 3.551256 4.670051 5.663289 6.453217 2.519247 3.608081 4.270277 3.430654 1.391284 4.818099 4.914303 2.377962 0.000000 2.655196 2.687932 4.835041 4.294366 5.833669 6.433511 7.943656 3.846071 5.521659 5.480326 4.452103 2.430282 6.973514 7.425901 1.386726 2.762992 0.000000 4.496778 2.697452 4.116660 4.724101 5.940745 6.907494 7.793573 3.812076 4.890330 5.513236 4.613562 2.429797 6.096125 6.065788 2.767166 1.384720 2.407709 0.000000 5.722324 8.937154 3.040281 3.812787 1.334252 2.183523 1.310358 3.283580 3.791690 3.850369 2.486934 4.636810 3.838330 4.511452 5.605170 5.254538 6.859951 6.571662 0.000000 3.950731 1.727171 4.977358 5.008029 6.421531 7.222903 8.442108 4.316306 5.702835 6.011139 5.017327 2.792328 7.052258 7.224105 2.386593 2.382702 1.383609 1.383079 7.262541 0.000000 5.827352 10.043874 4.325645 4.038029 2.058481 1.307199 1.347081 4.182468 4.636389 4.008086 3.444378 5.626937 4.729540 5.824712 6.282926 6.585035 7.642464 7.894488 2.064543 8.344190 0.000000 5.198370 6.836282 2.071142 2.789480 4.595817 5.211605 5.557725 2.796578 1.098016 2.161417 4.203595 3.271047 2.150561 2.772076 4.360157 3.364684 5.269601 4.470781 4.826902 5.301263 5.703094 0.000000 4.894872 8.638918 2.803551 2.079468 3.040012 2.902099 3.508157 2.890708 2.175928 1.096655 3.512050 4.249246 2.644071 4.119664 5.026503 5.133453 6.348178 6.433735 3.384744 6.941241 3.161279 3.049278 0.000000 4.601640 7.899737 3.205832 2.052560 4.376650 4.342452 5.238441 3.156555 2.184131 1.089823 4.325523 4.008140 3.109732 4.453550 4.603898 4.814491 5.750717 5.922921 4.913521 6.313460 4.856529 2.387661 1.773676 0.000000 4.091995 6.485254 2.608668 3.359448 2.060994 3.264156 3.918130 2.155811 3.962663 4.178442 1.089552 2.716044 4.771779 5.190916 3.544073 3.257373 4.574841 4.352900 2.675253 4.898148 4.097256 4.599485 4.378019 5.174808 0.000000 2.752371 6.547757 3.314867 2.754390 2.060096 2.587223 4.206124 2.182803 4.336754 3.928071 1.087055 2.740982 5.392878 6.197678 2.958381 3.861686 4.158296 4.850042 3.295406 4.956518 3.796675 4.965457 4.089133 4.769048 1.756786 0.000000 6.605391 9.251048 2.658063 3.757127 3.606720 4.088566 3.267350 3.702441 2.137621 2.749400 4.199866 5.002692 1.093842 2.158844 6.199294 5.329408 7.398398 6.676257 3.058914 7.588329 3.849791 3.051450 2.422365 3.483939 4.564743 5.165157 0.000000 6.977018 9.277212 3.329799 4.079817 4.981492 5.334911 4.910983 4.336700 2.111899 2.773480 5.296251 5.371616 1.093099 2.150619 6.495266 5.590866 7.579750 6.810426 4.703387 7.702618 5.250937 2.470288 2.814649 2.970272 5.751072 6.181401 1.751951 0.000000 8.398239 9.774734 3.973583 5.688569 5.712152 6.455358 5.342169 5.337255 3.476346 4.704322 6.011796 6.223256 2.160734 1.089977 7.565442 5.984742 8.510801 7.123246 4.978135 8.302943 6.204333 3.761406 4.733252 5.205436 6.030491 7.069046 2.496424 2.480324 0.000000 7.226354 8.317692 2.728035 4.828743 4.683799 5.688103 4.839005 4.111703 2.835985 4.237248 4.703361 4.843696 2.174299 1.090101 6.231908 4.483266 7.115641 5.626398 4.081005 6.843430 5.700346 3.165788 4.458058 4.961985 4.531626 5.774168 2.523075 3.069439 1.757267 0.000000 7.547973 8.327927 3.374783 5.066373 5.803587 6.633848 6.073516 4.676348 2.801202 4.236618 5.694265 5.206233 2.170657 1.091177 6.506873 4.774923 7.283790 5.768158 5.424754 6.950958 6.723942 2.588239 4.671252 4.596621 5.718218 6.687186 3.073651 2.515085 1.759607 1.763137 0.000000 4.873672 4.820276 2.350733 3.824350 4.618104 5.724970 6.132025 2.700306 3.234702 4.235808 3.587826 2.140547 4.191804 4.035019 3.363214 1.080466 3.843325 2.122974 4.929937 3.354914 6.469528 3.023923 5.025140 4.862970 3.284940 4.270558 4.735316 5.033768 5.075956 3.518881 3.898461 0.000000 2.768950 2.837760 5.806620 4.983619 6.549818 7.007676 8.692729 4.713477 6.438220 6.226003 5.203394 3.405589 7.917992 8.450120 2.145198 3.843927 1.080953 3.389151 7.664940 2.147930 8.267650 6.192403 7.060722 6.407701 5.392189 4.724576 8.315328 8.474813 9.533607 8.167745 8.309034 4.924269 0.000000 5.577471 2.857835 4.715904 5.631518 6.715703 7.766496 8.443766 4.661521 5.451704 6.275373 5.445063 3.403267 6.499430 6.220802 3.847935 2.142454 3.390544 1.080820 7.197556 2.149607 8.675710 4.947253 7.194772 6.679538 5.051198 5.778085 7.141734 7.216462 7.226689 5.735018 5.813205 2.441540 4.287377 0.000000 6.194733 8.753000 2.953469 4.309389 2.123481 3.209366 2.134723 3.493266 3.864816 4.314214 2.811677 4.672564 3.778541 4.079804 5.784968 5.007273 6.930138 6.285920 1.078013 7.130775 3.121721 4.808273 4.023840 5.391832 2.604018 3.749532 3.111566 4.765385 4.523670 3.440244 4.990527 4.512365 7.816661 6.774217 0.000000 6.457154 10.950624 5.280566 4.746562 3.097651 2.084595 2.135502 5.103081 5.415183 4.616921 4.432235 6.541960 5.425942 6.603966 7.101973 7.563556 8.472366 8.866308 3.105825 9.254696 1.078594 6.466256 3.654594 5.313243 5.139435 4.657668 4.518044 5.783584 6.893562 6.586056 7.508358 7.478378 9.029401 9.676170 4.133971 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4674008 0.1611995 0.1371912 0 0 0 0 0 0 0 0 0 0 0 0 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 5.384253 0.000000 4.602588 6.702428 0.000000 3.071798 6.729634 2.279025 0.000000 4.425148 8.237251 2.845124 2.867961 0.000000 4.475603 8.992760 3.881985 3.128197 1.363809 0.000000 6.463348 10.291088 4.104598 4.383638 2.193737 2.262143 0.000000 3.209224 6.094238 1.413192 1.429416 2.473577 3.302718 4.302148 0.000000 5.164232 7.329336 1.450653 2.318141 3.677312 4.381292 4.467347 2.325170 0.000000 4.492883 7.727200 2.290633 1.441669 3.290895 3.529491 4.104202 2.326891 1.518529 0.000000 3.426311 6.814218 2.369738 2.465012 1.452008 2.461354 3.602159 1.544191 3.518580 3.356676 0.000000 2.778666 4.561425 2.437335 2.419109 3.821665 4.620476 5.789076 1.533958 3.273942 3.476668 2.535223 0.000000 6.610478 8.609289 2.423693 3.675012 4.287841 5.004650 4.367863 3.617352 1.515003 2.570134 4.490789 4.659404 0.000000 7.481468 8.571342 2.997724 4.801305 5.223936 6.169838 5.358078 4.380739 2.538807 3.923465 5.225601 5.124236 1.529342 0.000000 1.766372 4.011411 3.760751 3.019649 4.554780 5.081404 6.650671 2.593007 4.460229 4.318590 3.244085 1.401193 5.919194 6.484358 0.000000 4.047555 4.016073 2.734086 3.533232 4.767506 5.757983 6.571723 2.524177 3.549030 4.249479 3.515655 1.397857 4.737993 4.781855 2.388700 0.000000 2.683820 2.719068 4.871208 4.335141 5.886070 6.450557 7.999393 3.872762 5.541457 5.553634 4.514707 2.443077 6.982022 7.362287 1.392526 2.777418 0.000000 4.544938 2.729966 4.118484 4.711837 6.053699 7.002467 7.931812 3.826042 4.826964 5.498481 4.715963 2.441860 5.997606 5.894285 2.780671 1.390623 2.422495 0.000000 5.707576 9.112200 3.039674 3.719187 1.344882 2.211394 1.326502 3.273938 3.740857 3.659879 2.515400 4.687341 3.852448 4.668628 5.641238 5.374187 6.937753 6.718343 0.000000 3.985482 1.761730 4.991545 5.014138 6.507950 7.277798 8.544267 4.332574 5.671527 6.032727 5.103720 2.799724 6.994084 7.088817 2.391682 2.388405 1.388710 1.388217 7.382385 0.000000 5.762051 10.156527 4.448321 4.012421 2.095249 1.320584 1.363342 4.234392 4.750306 3.967970 3.490388 5.679201 4.988150 6.177992 6.291310 6.696674 7.671615 8.010960 2.100060 8.417252 0.000000 5.251240 6.732506 2.076437 2.736547 4.602063 5.300833 5.556010 2.764283 1.096602 2.160584 4.184954 3.209966 2.165728 2.764771 4.327844 3.223533 5.207064 4.318875 4.780695 5.182206 5.779214 0.000000 5.024239 8.660199 2.751527 2.088458 2.893601 2.922338 3.212033 2.861812 2.174314 1.095024 3.433220 4.242148 2.696613 4.167802 5.073653 5.077048 6.387137 6.388864 3.059571 6.932537 3.067842 3.063707 0.000000 4.806654 7.969051 3.238093 2.059672 4.296880 4.334588 4.995105 3.197412 2.194007 1.089237 4.328929 4.075767 3.117305 4.461949 4.729324 4.814527 5.859113 5.928286 4.694267 6.362525 4.735482 2.420756 1.790985 0.000000 4.129624 6.697355 2.565440 3.376655 2.076952 3.293270 3.975538 2.150241 3.942118 4.143272 1.089788 2.789026 4.751211 5.185527 3.618442 3.397230 4.698290 4.527441 2.725430 5.058245 4.151643 4.555338 4.242620 5.157409 0.000000 2.727139 6.659279 3.327120 2.805880 2.066435 2.584588 4.235773 2.187664 4.374751 3.968630 1.085993 2.756479 5.468548 6.261079 2.966809 3.921002 4.200386 4.930119 3.327490 5.023129 3.817696 4.941028 4.068573 4.810155 1.771927 0.000000 6.760144 9.227309 2.635046 3.829021 3.730924 4.402011 3.402318 3.743103 2.130700 2.774620 4.254191 5.014964 1.094831 2.171440 6.253751 5.259924 7.425039 6.596427 3.045987 7.550583 4.172909 3.054790 2.473603 3.493299 4.512255 5.253144 0.000000 7.134053 9.219655 3.349445 4.117224 5.058691 5.562879 4.941659 4.378260 2.117548 2.792131 5.344695 5.385140 1.095231 2.165581 6.548515 5.509299 7.595422 6.705923 4.653864 7.643170 5.450512 2.509575 2.892808 2.970849 5.727240 6.253113 1.762720 0.000000 8.503313 9.621183 3.982833 5.735799 5.909320 6.804164 5.668394 5.371896 3.483811 4.734747 6.091956 6.194799 2.172980 1.093101 7.558569 5.852625 8.452054 6.944292 5.153118 8.163548 6.619062 3.767520 4.806872 5.222543 6.021695 7.151418 2.519809 2.502117 0.000000 7.267744 8.166710 2.713506 4.842881 4.879950 5.994253 5.192534 4.113569 2.822474 4.239138 4.764939 4.781176 2.176976 1.093259 6.180115 4.338421 7.022944 5.446947 4.313732 6.691436 6.084522 3.127785 4.471592 4.959905 4.519428 5.819808 2.524309 3.079519 1.767452 0.000000 7.591729 8.128524 3.394412 5.053271 5.947754 6.882814 6.310476 4.678436 2.794818 4.234539 5.744301 5.142242 2.175941 1.094428 6.451059 4.610486 7.173827 5.550723 5.564551 6.766393 7.019028 2.571718 4.706736 4.589541 5.719319 6.718948 3.083400 2.526251 1.769345 1.769331 0.000000 4.913362 4.867113 2.308749 3.770116 4.720748 5.836367 6.268296 2.682748 3.118750 4.155477 3.664162 2.137537 4.048887 3.852921 3.368985 1.081237 3.858654 2.137396 5.058108 3.367624 6.602767 2.838692 4.911372 4.798439 3.410045 4.322235 4.600370 4.888083 4.894593 3.335657 3.697343 0.000000 2.789179 2.861348 5.849015 5.039468 6.589338 7.001889 8.729905 4.744352 6.473994 6.321746 5.258378 3.419673 7.945985 8.400227 2.152993 3.858760 1.081347 3.403381 7.730413 2.154273 8.271960 6.146959 7.125922 6.543291 5.506679 4.761220 8.364623 8.513686 9.490628 8.084430 8.209270 4.939996 0.000000 5.626772 2.879942 4.712433 5.608014 6.854055 7.887378 8.620230 4.677143 5.363801 6.236053 5.563566 3.418744 6.361450 6.002636 3.862679 2.152970 3.404014 1.082014 7.378942 2.154278 8.824851 4.772209 7.129120 6.653362 5.247073 5.873642 7.025229 7.064860 6.991352 5.521348 5.544612 2.467960 4.299338 0.000000 6.203253 8.972330 2.867835 4.183621 2.130093 3.237049 2.152523 3.452700 3.709193 4.052044 2.837927 4.726174 3.622605 4.098338 5.838801 5.139522 7.038439 6.460845 1.077327 7.285059 3.156556 4.687495 3.620527 5.115679 2.668728 3.793541 2.863017 4.558496 4.535448 3.567284 5.031164 4.648194 7.917133 6.989282 0.000000 6.373860 11.035356 5.423637 4.737557 3.135772 2.099381 2.154169 5.164500 5.564458 4.618248 4.478580 6.588855 5.744236 7.013863 7.097076 7.666070 8.479680 8.966776 3.141500 9.306041 1.078831 6.573280 3.648475 5.218588 5.191189 4.675660 4.917493 6.054321 7.385614 7.015456 7.851705 7.606819 9.007157 9.809136 4.169416 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542890 0.1618256 0.1332921 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 2003.2281956552 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 -0.0438067009 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 2006.0350587337 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 -0.0443182227 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 2007.2993334577 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 -0.0445333373 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 2007.1889299235 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 -0.0445956336 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 2006.7038959020 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 -0.0443770168 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 2007.2172982781 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 -0.0444444729 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 2007.1355923940 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 -0.0444536106 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 2006.9602424166 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 -0.0444326183 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 2006.9991305791 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 -0.0444436600 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 2007.0203345243 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 -0.0444465198 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= 2.06D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.94D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44490143005 -1777.64521552753 -0.200314097480 -1777.90843355950 -0.263218031971 -1777.92310533153 -0.014671772032 -1777.93332838909 -0.010223057564 -1777.93370741767 -0.000379028581 -1777.93374636601 -0.000038948335 -1777.93374900982 -0.000002643809 -1777.93374928959 -0.000000279774 -1777.93374931490 -0.000000025304 -1777.93374931824 -0.000000003348 -1777.93374931867 -0.000000000427 -1777.93374931869 -0.000000000019 -1777.93374931847 0.000000000224 -1777.93374931856 -0.000000000095 -1777.93374932 15 1.772923079197e+03 -8.232900708680e+03 2.658399738920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -5.40875098e-01 1.88356382e+00 -1.94613557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002589674 0.003875617 0.015408388 0.011289968 -0.009910914 -0.004210172 -0.001024283 0.006508152 -0.013522457 0.001806629 -0.003101387 0.015341434 0.007214936 -0.004138423 -0.009547217 0.005060825 -0.003438037 0.018024507 -0.011584076 0.009323145 -0.002501368 0.013823228 0.001776871 -0.005287815 -0.010079592 -0.005985181 0.001626644 -0.014439694 -0.001427054 0.002692939 0.008572922 0.001134015 -0.001489844 -0.000131499 -0.000577796 -0.000688737 -0.003114425 0.001506657 0.000885618 -0.000596586 -0.000230646 -0.003384117 0.000501543 -0.001901905 -0.006285157 -0.003033587 0.000753669 -0.004090402 0.003647405 -0.002058648 0.003081924 -0.000961061 -0.000904510 -0.004978417 0.002356088 -0.001221745 -0.016038513 -0.005760751 0.005066087 0.002481396 -0.010350103 0.008069635 0.012716127 0.002020674 0.000376579 -0.000222331 0.001983840 0.001487771 -0.001052335 0.001150284 -0.001015533 0.000361202 -0.001213437 -0.001157179 -0.001319662 -0.000783149 -0.001054516 0.000952939 0.001707861 0.000727555 0.000477380 -0.001046843 -0.001206138 0.001010346 -0.002049674 0.000912199 -0.000743875 0.002207459 0.001028019 -0.000240216 0.000487147 -0.002344565 -0.000269737 -0.001378545 0.001057172 0.000598153 0.000449519 -0.000221688 0.000281919 0.000447852 -0.000689977 -0.000836470 0.000431010 -0.001100974 0.000218403 -0.000201562 0.000083672 0.000549526 0.018024507 0.005484792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93902068872 -1777.93902140697 -0.000000718252 -1777.93902141093 -0.000000003964 -1777.93902141371 -0.000000002774 -1777.93902141401 -0.000000000306 -1777.93902141410 -0.000000000083 -1777.93902141431 -0.000000000211 -1777.93902141 7 1.772222639395e+03 -8.199089367583e+03 2.641945918936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT82179.900S Fri Aug 27 13:15:06 2021 -4.88152040e-01 2.09159641e+00 -2.74319570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9390214 6.739E-9 7.744E-6 5.2093941,-8.2291766,3.0197825,11.8011169,0.9254526,-3.4278455 C01 [X(C14H15Cl2N3O2)] -0.6264295 -0.9870919 -1.8225133 -0.000001747 -0.000003020 0.000003455 0.000002025 -0.000006310 -0.000003415 0.000013263 -0.000011792 -0.000001480 0.000007130 -0.000014349 -0.000013925 -0.000016630 -0.000001029 -0.000001790 -0.000012971 -0.000001751 -0.000000715 -0.000002044 -0.000029925 0.000000875 -0.000009139 0.000004674 0.000006856 0.000003148 -0.000002029 0.000009028 -0.000000707 0.000017847 0.000002913 0.000001890 0.000006797 -0.000000570 -0.000005782 0.000007634 0.000010003 -0.000004958 0.000007512 0.000008642 -0.000000387 0.000000051 -0.000004884 -0.000006117 0.000000124 -0.000016530 0.000001421 -0.000006494 -0.000001024 0.000009883 -0.000007442 0.000007001 0.000001847 -0.000004782 -0.000001497 0.000018273 0.000021143 0.000016003 -0.000015347 0.000009542 0.000000946 0.000028161 0.000013766 -0.000013008 -0.000003811 0.000003431 -0.000000709 0.000001738 -0.000002993 -0.000000340 0.000000240 -0.000000999 -0.000001038 -0.000002605 -0.000002575 -0.000001998 -0.000000100 0.000004061 -0.000003509 0.000000166 -0.000002532 -0.000001701 0.000002108 0.000000449 -0.000000303 0.000000154 0.000000171 0.000002696 -0.000002597 0.000000345 0.000001511 -0.000001919 0.000002546 0.000002340 -0.000002227 0.000000525 -0.000000386 -0.000002283 -0.000001120 -0.000003735 -0.000002683 -0.000001832 0.000000783 0.000000650 0.000000353 -0.000001165 0.000001958 0.000000002 0.000000671 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-BELVIS6 PAULAPLA Optimization etaconazole_RS CONF50 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_RS CONF50 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_RS/water/CONF50/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 1.7664 1.7617 1.4132 1.4507 1.4294 1.4417 1.3638 1.452 1.3449 1.3206 1.3265 1.3633 1.5442 1.534 1.5185 1.515 1.0966 1.095 1.0892 1.0898 1.086 1.4012 1.3979 1.5293 1.0948 1.0952 1.0931 1.0933 1.0944 1.3925 1.3906 1.0812 1.3887 1.0813 1.3882 1.082 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.5579 108.2804 121.8501 109.4515 128.1062 102.6064 102.6475 106.5912 106.4239 111.5209 111.9272 109.3888 110.897 100.9474 109.6026 108.4076 115.8258 110.3772 111.0343 103.0605 110.083 108.1322 111.57 113.5417 110.1593 111.2559 108.7593 108.1507 108.2027 111.3667 109.0534 124.0561 118.7761 117.1661 113.0108 108.3796 107.3433 110.5887 110.1013 107.1959 110.8147 111.1242 110.9711 107.8796 107.9641 107.9515 122.1974 115.8336 121.9689 122.2546 118.578 119.1666 118.6185 120.4655 120.916 118.5203 120.5737 120.9059 110.408 122.7581 126.8254 118.8517 119.6788 121.4694 114.875 121.7548 123.3663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -16.8353 -136.4425 102.4953 31.8295 154.5061 -84.1565 -6.6428 109.3315 -127.3499 25.9352 -93.1853 146.4271 -172.6302 -0.7861 90.5782 -150.337 -32.0324 -79.6339 39.4509 157.7556 1.1531 -179.8459 172.3438 -8.6552 0.1872 -179.1151 -0.9609 -179.9113 0.4743 179.764 62.8228 -56.5942 -176.4393 -53.2531 -172.6701 67.4848 -175.7162 64.8668 -54.9783 -171.451 9.0422 -53.7941 126.699 70.1319 -109.3749 -34.4092 83.674 -151.1239 -152.6542 -34.5711 90.631 80.1068 -161.8101 -36.608 65.0951 -57.841 -173.3169 178.4435 55.5074 -59.9685 -54.6462 -177.5823 66.9418 0.1278 179.9789 179.642 -0.507 -179.9373 -0.2588 0.522 -179.7996 178.3171 -61.7495 58.3787 -59.9823 59.951 -179.9208 58.2972 178.2305 -61.6412 -179.9599 0.0906 0.1802 -179.7694 -0.208 179.7493 -179.8846 0.0727 -179.9102 0.1581 0.0391 -179.8926 179.9237 -0.1451 -0.0334 179.8977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00237 0.00342 0.00417 0.00496 0.00696 0.00740 0.00781 0.01018 0.01232 0.01690 0.01772 0.02057 0.02415 0.02441 0.02509 0.02702 0.02997 0.03409 0.03630 0.03677 0.03776 0.03949 0.04225 0.04382 0.04506 0.04510 0.04733 0.05090 0.05373 0.05896 0.06105 0.07075 0.07296 0.07382 0.08287 0.09059 0.09418 0.09826 0.10533 0.10599 0.11102 0.11160 0.11529 0.11722 0.11959 0.12054 0.12194 0.13259 0.13872 0.15010 0.15379 0.15755 0.15936 0.18078 0.18227 0.19307 0.19969 0.20326 0.21026 0.21426 0.22128 0.22542 0.23276 0.24348 0.25016 0.25281 0.25387 0.26144 0.28285 0.28842 0.29955 0.30285 0.31061 0.32103 0.32771 0.33027 0.33053 0.33240 0.33432 0.33839 0.34229 0.34512 0.34625 0.35166 0.35254 0.36173 0.36381 0.36453 0.36727 0.37137 0.37650 0.37773 0.39578 0.40826 0.42016 0.42301 0.45245 0.46355 0.48860 0.50220 0.51737 0.55019 Angle between quadratic step and forces= 70.29 degrees. 1 2 0.00043207 0.00000011 0.00000006 0.00000002 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 3.33796 3.32919 2.67055 2.74134 2.70121 2.72436 2.57723 2.74390 2.54146 2.49554 2.50673 2.57634 2.91810 2.89876 2.86960 2.86294 2.07228 2.06930 2.05836 2.05940 2.05223 2.64787 2.64157 2.89004 2.06893 2.06969 2.06566 2.06596 2.06817 2.63149 2.62790 2.04324 2.62428 2.04345 2.62335 2.04471 2.03585 2.03870 1.89469 1.88985 2.12668 1.91029 2.23588 1.79082 1.79154 1.86037 1.85745 1.94641 1.95350 1.90919 1.93552 1.76186 1.91293 1.89207 2.02154 1.92645 1.93791 1.79875 1.92131 1.88726 1.94726 1.98168 1.92264 1.94178 1.89821 1.88759 1.88849 1.94371 1.90334 2.16519 2.07303 2.04493 1.97241 1.89158 1.87349 1.93014 1.92163 1.87092 1.93408 1.93948 1.93681 1.88285 1.88433 1.88411 2.13275 2.02168 2.12876 2.13375 2.06958 2.07985 2.07028 2.10252 2.11038 2.06857 2.10441 2.11021 1.92698 2.14253 2.21352 2.07435 2.08879 2.12004 2.00495 2.12502 2.15315 -0.29383 -2.38137 1.78888 0.55553 2.69664 -1.46881 -0.11594 1.90819 -2.22268 0.45265 -1.62639 2.55564 -3.01297 -0.01372 1.58089 -2.62388 -0.55907 -1.38987 0.68855 2.75335 0.02013 -3.13890 3.00797 -0.15106 0.00327 -3.12615 -0.01677 -3.14004 0.00828 3.13747 1.09646 -0.98775 -3.07945 -0.92944 -3.01366 1.17783 -3.06683 1.13214 -0.95955 -2.99238 0.15782 -0.93888 2.21132 1.22403 -1.90895 -0.60055 1.46039 -2.63761 -2.66432 -0.60338 1.58181 1.39813 -2.82412 -0.63893 1.13612 -1.00952 -3.02495 3.11443 0.96879 -1.04665 -0.95376 -3.09940 1.16835 0.00223 3.14122 3.13534 -0.00885 -3.14050 -0.00452 0.00911 -3.13809 3.11222 -1.07773 1.01890 -1.04689 1.04634 -3.14021 1.01748 3.11071 -1.07584 -3.14089 0.00158 0.00314 -3.13757 -0.00363 3.13722 -3.13958 0.00127 -3.14003 0.00276 0.00068 -3.13972 3.14026 -0.00253 -0.00058 3.13981 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -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 -0.00001 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 -0.00001 -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 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 0.00002 -0.00007 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00015 -0.00007 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00000 -0.00005 -0.00006 0.00009 -0.00004 0.00005 -0.00003 -0.00000 0.00004 -0.00003 -0.00000 -0.00008 0.00007 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00079 0.00062 0.00070 -0.00042 -0.00038 -0.00043 -0.00085 -0.00078 -0.00079 0.00058 0.00051 0.00049 -0.00020 0.00002 -0.00027 -0.00036 -0.00038 -0.00053 -0.00062 -0.00064 -0.00014 -0.00000 0.00009 0.00023 0.00011 -0.00007 0.00019 0.00004 -0.00019 -0.00001 0.00033 0.00040 0.00041 0.00025 0.00031 0.00032 0.00027 0.00034 0.00035 0.00001 0.00000 -0.00002 -0.00004 0.00008 0.00007 -0.00009 -0.00000 0.00001 -0.00016 -0.00007 -0.00006 -0.00009 0.00000 0.00001 -0.00016 -0.00018 -0.00022 -0.00010 -0.00011 -0.00015 -0.00014 -0.00016 -0.00019 0.00011 0.00004 0.00012 0.00005 -0.00003 -0.00000 -0.00004 -0.00002 -0.00017 -0.00017 -0.00016 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 -0.00007 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00015 -0.00007 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00000 -0.00005 -0.00006 0.00009 -0.00004 0.00005 -0.00003 -0.00000 0.00004 -0.00003 -0.00000 -0.00008 0.00007 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00079 0.00062 0.00070 -0.00042 -0.00038 -0.00043 -0.00085 -0.00078 -0.00079 0.00058 0.00051 0.00049 -0.00020 0.00002 -0.00027 -0.00036 -0.00038 -0.00053 -0.00062 -0.00064 -0.00014 -0.00000 0.00009 0.00023 0.00011 -0.00007 0.00019 0.00004 -0.00019 -0.00001 0.00033 0.00040 0.00041 0.00025 0.00031 0.00032 0.00027 0.00034 0.00035 0.00001 0.00000 -0.00002 -0.00004 0.00008 0.00007 -0.00009 -0.00000 0.00001 -0.00016 -0.00007 -0.00006 -0.00009 0.00000 0.00001 -0.00016 -0.00018 -0.00022 -0.00010 -0.00011 -0.00015 -0.00014 -0.00016 -0.00019 0.00011 0.00004 0.00012 0.00005 -0.00003 -0.00000 -0.00004 -0.00002 -0.00017 -0.00017 -0.00016 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00003 0.00004 3.33799 3.32923 2.67058 2.74135 2.70114 2.72434 2.57721 2.74388 2.54142 2.49552 2.50670 2.57632 2.91815 2.89872 2.86958 2.86295 2.07227 2.06928 2.05836 2.05940 2.05223 2.64786 2.64158 2.89006 2.06891 2.06968 2.06566 2.06595 2.06816 2.63150 2.62789 2.04324 2.62427 2.04344 2.62334 2.04471 2.03586 2.03870 1.89476 1.88982 2.12670 1.91030 2.23589 1.79080 1.79153 1.86038 1.85743 1.94639 1.95364 1.90912 1.93547 1.76190 1.91296 1.89206 2.02155 1.92644 1.93786 1.79868 1.92140 1.88723 1.94731 1.98164 1.92264 1.94183 1.89817 1.88758 1.88841 1.94378 1.90334 2.16518 2.07305 2.04492 1.97240 1.89163 1.87346 1.93012 1.92161 1.87095 1.93407 1.93948 1.93680 1.88286 1.88433 1.88412 2.13274 2.02166 2.12879 2.13375 2.06957 2.07986 2.07024 2.10254 2.11040 2.06856 2.10442 2.11021 1.92699 2.14253 2.21352 2.07434 2.08877 2.12007 2.00496 2.12502 2.15314 -0.29304 -2.38075 1.78958 0.55510 2.69625 -1.46924 -0.11679 1.90741 -2.22347 0.45323 -1.62588 2.55612 -3.01316 -0.01370 1.58062 -2.62424 -0.55945 -1.39040 0.68793 2.75272 0.01999 -3.13890 3.00806 -0.15083 0.00338 -3.12622 -0.01658 -3.14000 0.00809 3.13747 1.09680 -0.98736 -3.07904 -0.92919 -3.01335 1.17816 -3.06655 1.13248 -0.95920 -2.99237 0.15782 -0.93891 2.21128 1.22411 -1.90889 -0.60064 1.46038 -2.63760 -2.66448 -0.60345 1.58175 1.39804 -2.82412 -0.63892 1.13596 -1.00970 -3.02517 3.11433 0.96868 -1.04680 -0.95390 -3.09955 1.16816 0.00234 3.14126 3.13546 -0.00880 -3.14052 -0.00452 0.00907 -3.13811 3.11205 -1.07790 1.01874 -1.04701 1.04622 -3.14032 1.01737 3.11060 -1.07594 -3.14098 0.00150 0.00313 -3.13758 -0.00363 3.13721 -3.13960 0.00124 -3.14005 0.00273 0.00066 -3.13975 3.14029 -0.00250 -0.00055 3.13984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001583 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.468989e-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 1.7664 1.7617 1.4132 1.4507 1.4294 1.4417 1.3638 1.452 1.3449 1.3206 1.3265 1.3633 1.5442 1.534 1.5185 1.515 1.0966 1.095 1.0892 1.0898 1.086 1.4012 1.3979 1.5293 1.0948 1.0952 1.0931 1.0933 1.0944 1.3925 1.3906 1.0812 1.3887 1.0813 1.3882 1.082 1.0773 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 36 108.5579 108.2804 121.8501 109.4515 128.1062 102.6064 102.6475 106.5912 106.4239 111.5209 111.9272 109.3888 110.897 100.9474 109.6026 108.4076 115.8258 110.3772 111.0343 103.0605 110.083 108.1322 111.57 113.5417 110.1593 111.2559 108.7593 108.1507 108.2027 111.3667 109.0534 124.0561 118.7761 117.1661 113.0108 108.3796 107.3433 110.5887 110.1013 107.1959 110.8147 111.1242 110.9711 107.8796 107.9641 107.9515 122.1974 115.8336 121.9689 122.2546 118.578 119.1666 118.6185 120.4655 120.916 118.5203 120.5737 120.9059 110.408 122.7581 126.8254 118.8517 119.6788 121.4694 114.875 121.7548 123.3663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -16.8353 -136.4425 102.4953 31.8295 154.5061 -84.1565 -6.6428 109.3315 -127.3499 25.9352 -93.1853 146.4271 -172.6302 -0.7861 90.5782 -150.337 -32.0324 -79.6339 39.4509 157.7556 1.1531 -179.8459 172.3438 -8.6552 0.1872 -179.1151 -0.9609 -179.9113 0.4743 179.764 62.8228 -56.5942 -176.4393 -53.2531 -172.6701 67.4848 -175.7162 64.8668 -54.9783 -171.451 9.0422 -53.7941 126.699 70.1319 -109.3749 -34.4092 83.674 -151.1239 -152.6542 -34.5711 90.631 80.1068 -161.8101 -36.608 65.0951 -57.841 -173.3169 178.4435 55.5074 -59.9685 -54.6462 -177.5823 66.9418 0.1278 179.9789 179.642 -0.507 -179.9373 -0.2588 0.522 -179.7996 178.3171 -61.7495 58.3787 -59.9823 59.951 -179.9208 58.2972 178.2305 -61.6412 -179.9599 0.0906 0.1802 -179.7694 -0.208 179.7493 -179.8846 0.0727 -179.9102 0.1581 0.0391 -179.8926 179.9237 -0.1451 -0.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2007.0203345243 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 -0.0444465198 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384253 0.000000 4.602588 6.702428 0.000000 3.071798 6.729634 2.279025 0.000000 4.425148 8.237251 2.845124 2.867961 0.000000 4.475603 8.992760 3.881985 3.128197 1.363809 0.000000 6.463348 10.291088 4.104598 4.383638 2.193737 2.262143 0.000000 3.209224 6.094238 1.413192 1.429416 2.473577 3.302718 4.302148 0.000000 5.164232 7.329336 1.450653 2.318141 3.677312 4.381292 4.467347 2.325170 0.000000 4.492883 7.727200 2.290633 1.441669 3.290895 3.529491 4.104202 2.326891 1.518529 0.000000 3.426311 6.814218 2.369738 2.465012 1.452008 2.461354 3.602159 1.544191 3.518580 3.356676 0.000000 2.778666 4.561425 2.437335 2.419109 3.821665 4.620476 5.789076 1.533958 3.273942 3.476668 2.535223 0.000000 6.610478 8.609289 2.423693 3.675012 4.287841 5.004650 4.367863 3.617352 1.515003 2.570134 4.490789 4.659404 0.000000 7.481468 8.571342 2.997724 4.801305 5.223936 6.169838 5.358078 4.380739 2.538807 3.923465 5.225601 5.124236 1.529342 0.000000 1.766372 4.011411 3.760751 3.019649 4.554780 5.081404 6.650671 2.593007 4.460229 4.318590 3.244085 1.401193 5.919194 6.484358 0.000000 4.047555 4.016073 2.734086 3.533232 4.767506 5.757983 6.571723 2.524177 3.549030 4.249479 3.515655 1.397857 4.737993 4.781855 2.388700 0.000000 2.683820 2.719068 4.871208 4.335141 5.886070 6.450557 7.999393 3.872762 5.541457 5.553634 4.514707 2.443077 6.982022 7.362287 1.392526 2.777418 0.000000 4.544938 2.729966 4.118484 4.711837 6.053699 7.002467 7.931812 3.826042 4.826964 5.498481 4.715963 2.441860 5.997606 5.894285 2.780671 1.390623 2.422495 0.000000 5.707576 9.112200 3.039674 3.719187 1.344882 2.211394 1.326502 3.273938 3.740857 3.659879 2.515400 4.687341 3.852448 4.668628 5.641238 5.374187 6.937753 6.718343 0.000000 3.985482 1.761730 4.991545 5.014138 6.507950 7.277798 8.544267 4.332574 5.671527 6.032727 5.103720 2.799724 6.994084 7.088817 2.391682 2.388405 1.388710 1.388217 7.382385 0.000000 5.762051 10.156527 4.448321 4.012421 2.095249 1.320584 1.363342 4.234392 4.750306 3.967970 3.490388 5.679201 4.988150 6.177992 6.291310 6.696674 7.671615 8.010960 2.100060 8.417252 0.000000 5.251240 6.732506 2.076437 2.736547 4.602063 5.300833 5.556010 2.764283 1.096602 2.160584 4.184954 3.209966 2.165728 2.764771 4.327844 3.223533 5.207064 4.318875 4.780695 5.182206 5.779214 0.000000 5.024239 8.660199 2.751527 2.088458 2.893601 2.922338 3.212033 2.861812 2.174314 1.095024 3.433220 4.242148 2.696613 4.167802 5.073653 5.077048 6.387137 6.388864 3.059571 6.932537 3.067842 3.063707 0.000000 4.806654 7.969051 3.238093 2.059672 4.296880 4.334588 4.995105 3.197412 2.194007 1.089237 4.328929 4.075767 3.117305 4.461949 4.729324 4.814527 5.859113 5.928286 4.694267 6.362525 4.735482 2.420756 1.790985 0.000000 4.129624 6.697355 2.565440 3.376655 2.076952 3.293270 3.975538 2.150241 3.942118 4.143272 1.089788 2.789026 4.751211 5.185527 3.618442 3.397230 4.698290 4.527441 2.725430 5.058245 4.151643 4.555338 4.242620 5.157409 0.000000 2.727139 6.659279 3.327120 2.805880 2.066435 2.584588 4.235773 2.187664 4.374751 3.968630 1.085993 2.756479 5.468548 6.261079 2.966809 3.921002 4.200386 4.930119 3.327490 5.023129 3.817696 4.941028 4.068573 4.810155 1.771927 0.000000 6.760144 9.227309 2.635046 3.829021 3.730924 4.402011 3.402318 3.743103 2.130700 2.774620 4.254191 5.014964 1.094831 2.171440 6.253751 5.259924 7.425039 6.596427 3.045987 7.550583 4.172909 3.054790 2.473603 3.493299 4.512255 5.253144 0.000000 7.134053 9.219655 3.349445 4.117224 5.058691 5.562879 4.941659 4.378260 2.117548 2.792131 5.344695 5.385140 1.095231 2.165581 6.548515 5.509299 7.595422 6.705923 4.653864 7.643170 5.450512 2.509575 2.892808 2.970849 5.727240 6.253113 1.762720 0.000000 8.503313 9.621183 3.982833 5.735799 5.909320 6.804164 5.668394 5.371896 3.483811 4.734747 6.091956 6.194799 2.172980 1.093101 7.558569 5.852625 8.452054 6.944292 5.153118 8.163548 6.619062 3.767520 4.806872 5.222543 6.021695 7.151418 2.519809 2.502117 0.000000 7.267744 8.166710 2.713506 4.842881 4.879950 5.994253 5.192534 4.113569 2.822474 4.239138 4.764939 4.781176 2.176976 1.093259 6.180115 4.338421 7.022944 5.446947 4.313732 6.691436 6.084522 3.127785 4.471592 4.959905 4.519428 5.819808 2.524309 3.079519 1.767452 0.000000 7.591729 8.128524 3.394412 5.053271 5.947754 6.882814 6.310476 4.678436 2.794818 4.234539 5.744301 5.142242 2.175941 1.094428 6.451059 4.610486 7.173827 5.550723 5.564551 6.766393 7.019028 2.571718 4.706736 4.589541 5.719319 6.718948 3.083400 2.526251 1.769345 1.769331 0.000000 4.913362 4.867113 2.308749 3.770116 4.720748 5.836367 6.268296 2.682748 3.118750 4.155477 3.664162 2.137537 4.048887 3.852921 3.368985 1.081237 3.858654 2.137396 5.058108 3.367624 6.602767 2.838692 4.911372 4.798439 3.410045 4.322235 4.600370 4.888083 4.894593 3.335657 3.697343 0.000000 2.789179 2.861348 5.849015 5.039468 6.589338 7.001889 8.729905 4.744352 6.473994 6.321746 5.258378 3.419673 7.945985 8.400227 2.152993 3.858760 1.081347 3.403381 7.730413 2.154273 8.271960 6.146959 7.125922 6.543291 5.506679 4.761220 8.364623 8.513686 9.490628 8.084430 8.209270 4.939996 0.000000 5.626772 2.879942 4.712433 5.608014 6.854055 7.887378 8.620230 4.677143 5.363801 6.236053 5.563566 3.418744 6.361450 6.002636 3.862679 2.152970 3.404014 1.082014 7.378942 2.154278 8.824851 4.772209 7.129120 6.653362 5.247073 5.873642 7.025229 7.064860 6.991352 5.521348 5.544612 2.467960 4.299338 0.000000 6.203253 8.972330 2.867835 4.183621 2.130093 3.237049 2.152523 3.452700 3.709193 4.052044 2.837927 4.726174 3.622605 4.098338 5.838801 5.139522 7.038439 6.460845 1.077327 7.285059 3.156556 4.687495 3.620527 5.115679 2.668728 3.793541 2.863017 4.558496 4.535448 3.567284 5.031164 4.648194 7.917133 6.989282 0.000000 6.373860 11.035356 5.423637 4.737557 3.135772 2.099381 2.154169 5.164500 5.564458 4.618248 4.478580 6.588855 5.744236 7.013863 7.097076 7.666070 8.479680 8.966776 3.141500 9.306041 1.078831 6.573280 3.648475 5.218588 5.191189 4.675660 4.917493 6.054321 7.385614 7.015456 7.851705 7.606819 9.007157 9.809136 4.169416 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542890 0.1618256 0.1332921 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= 2.06D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.94D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93902141403 -1777.93902141 1 1.772222639391e+03 -8.199089372742e+03 2.641945924099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 4246732800 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= 2.47D+02 6.47D+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= 4.45D+01 9.88D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.19D-01 4.95D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.80D-03 3.65D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.27D-06 2.94D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.50D-08 1.30D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.43D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.97D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.644 -8.328 302.612 13.000 -36.887 228.519 371.836 -5.814 325.657 12.382 -45.908 243.788 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79224.600S Fri Aug 27 14:10:19 2021 -4.88152363e-01 2.09159647e+00 -2.74319972e-01 3.62643583e+02 -8.32789715e+00 3.02611787e+02 1.30003098e+01 -3.68869270e+01 2.28518718e+02 -10.0021 -5.1675 0.0017 0.0028 0.0031 6.6965 30.5835 40.6960 45.3863 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 30.5310 40.6531 45.3541 64.1239 76.2121 92.5005 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303.8966051|-66.0240215|276.387379|3.9794767|36.9722238|313.490104 -0.000001742 -0.000003022 0.000003457 0.000002039 -0.000006320 -0.000003417 0.000013267 -0.000011798 -0.000001462 0.000007125 -0.000014353 -0.000013925 -0.000016647 -0.000001018 -0.000001752 -0.000012970 -0.000001761 -0.000000757 -0.000002081 -0.000029896 0.000000858 -0.000009120 0.000004701 0.000006846 0.000003162 -0.000002026 0.000009023 -0.000000718 0.000017854 0.000002925 0.000001907 0.000006788 -0.000000563 -0.000005790 0.000007619 0.000010016 -0.000004968 0.000007516 0.000008632 -0.000000387 0.000000049 -0.000004882 -0.000006158 0.000000152 -0.000016570 0.000001444 -0.000006506 -0.000001013 0.000009872 -0.000007443 0.000006976 0.000001840 -0.000004758 -0.000001485 0.000018316 0.000021113 0.000015979 -0.000015355 0.000009542 0.000000943 0.000028192 0.000013748 -0.000012970 -0.000003813 0.000003422 -0.000000709 0.000001737 -0.000002994 -0.000000342 0.000000238 -0.000001005 -0.000001035 -0.000002607 -0.000002576 -0.000001993 -0.000000110 0.000004062 -0.000003517 0.000000167 -0.000002532 -0.000001700 0.000002107 0.000000447 -0.000000302 0.000000155 0.000000171 0.000002698 -0.000002596 0.000000346 0.000001511 -0.000001919 0.000002546 0.000002341 -0.000002221 0.000000522 -0.000000379 -0.000002278 -0.000001122 -0.000003734 -0.000002680 -0.000001831 0.000000787 0.000000647 0.000000356 -0.000001166 0.000001949 0.000000009 0.000000678 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 27-Aug-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_RS/water/CONF50/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_RS CONF50 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 2007.0203345243 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 -0.0444465198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384253 0.000000 4.602588 6.702428 0.000000 3.071798 6.729634 2.279025 0.000000 4.425148 8.237251 2.845124 2.867961 0.000000 4.475603 8.992760 3.881985 3.128197 1.363809 0.000000 6.463348 10.291088 4.104598 4.383638 2.193737 2.262143 0.000000 3.209224 6.094238 1.413192 1.429416 2.473577 3.302718 4.302148 0.000000 5.164232 7.329336 1.450653 2.318141 3.677312 4.381292 4.467347 2.325170 0.000000 4.492883 7.727200 2.290633 1.441669 3.290895 3.529491 4.104202 2.326891 1.518529 0.000000 3.426311 6.814218 2.369738 2.465012 1.452008 2.461354 3.602159 1.544191 3.518580 3.356676 0.000000 2.778666 4.561425 2.437335 2.419109 3.821665 4.620476 5.789076 1.533958 3.273942 3.476668 2.535223 0.000000 6.610478 8.609289 2.423693 3.675012 4.287841 5.004650 4.367863 3.617352 1.515003 2.570134 4.490789 4.659404 0.000000 7.481468 8.571342 2.997724 4.801305 5.223936 6.169838 5.358078 4.380739 2.538807 3.923465 5.225601 5.124236 1.529342 0.000000 1.766372 4.011411 3.760751 3.019649 4.554780 5.081404 6.650671 2.593007 4.460229 4.318590 3.244085 1.401193 5.919194 6.484358 0.000000 4.047555 4.016073 2.734086 3.533232 4.767506 5.757983 6.571723 2.524177 3.549030 4.249479 3.515655 1.397857 4.737993 4.781855 2.388700 0.000000 2.683820 2.719068 4.871208 4.335141 5.886070 6.450557 7.999393 3.872762 5.541457 5.553634 4.514707 2.443077 6.982022 7.362287 1.392526 2.777418 0.000000 4.544938 2.729966 4.118484 4.711837 6.053699 7.002467 7.931812 3.826042 4.826964 5.498481 4.715963 2.441860 5.997606 5.894285 2.780671 1.390623 2.422495 0.000000 5.707576 9.112200 3.039674 3.719187 1.344882 2.211394 1.326502 3.273938 3.740857 3.659879 2.515400 4.687341 3.852448 4.668628 5.641238 5.374187 6.937753 6.718343 0.000000 3.985482 1.761730 4.991545 5.014138 6.507950 7.277798 8.544267 4.332574 5.671527 6.032727 5.103720 2.799724 6.994084 7.088817 2.391682 2.388405 1.388710 1.388217 7.382385 0.000000 5.762051 10.156527 4.448321 4.012421 2.095249 1.320584 1.363342 4.234392 4.750306 3.967970 3.490388 5.679201 4.988150 6.177992 6.291310 6.696674 7.671615 8.010960 2.100060 8.417252 0.000000 5.251240 6.732506 2.076437 2.736547 4.602063 5.300833 5.556010 2.764283 1.096602 2.160584 4.184954 3.209966 2.165728 2.764771 4.327844 3.223533 5.207064 4.318875 4.780695 5.182206 5.779214 0.000000 5.024239 8.660199 2.751527 2.088458 2.893601 2.922338 3.212033 2.861812 2.174314 1.095024 3.433220 4.242148 2.696613 4.167802 5.073653 5.077048 6.387137 6.388864 3.059571 6.932537 3.067842 3.063707 0.000000 4.806654 7.969051 3.238093 2.059672 4.296880 4.334588 4.995105 3.197412 2.194007 1.089237 4.328929 4.075767 3.117305 4.461949 4.729324 4.814527 5.859113 5.928286 4.694267 6.362525 4.735482 2.420756 1.790985 0.000000 4.129624 6.697355 2.565440 3.376655 2.076952 3.293270 3.975538 2.150241 3.942118 4.143272 1.089788 2.789026 4.751211 5.185527 3.618442 3.397230 4.698290 4.527441 2.725430 5.058245 4.151643 4.555338 4.242620 5.157409 0.000000 2.727139 6.659279 3.327120 2.805880 2.066435 2.584588 4.235773 2.187664 4.374751 3.968630 1.085993 2.756479 5.468548 6.261079 2.966809 3.921002 4.200386 4.930119 3.327490 5.023129 3.817696 4.941028 4.068573 4.810155 1.771927 0.000000 6.760144 9.227309 2.635046 3.829021 3.730924 4.402011 3.402318 3.743103 2.130700 2.774620 4.254191 5.014964 1.094831 2.171440 6.253751 5.259924 7.425039 6.596427 3.045987 7.550583 4.172909 3.054790 2.473603 3.493299 4.512255 5.253144 0.000000 7.134053 9.219655 3.349445 4.117224 5.058691 5.562879 4.941659 4.378260 2.117548 2.792131 5.344695 5.385140 1.095231 2.165581 6.548515 5.509299 7.595422 6.705923 4.653864 7.643170 5.450512 2.509575 2.892808 2.970849 5.727240 6.253113 1.762720 0.000000 8.503313 9.621183 3.982833 5.735799 5.909320 6.804164 5.668394 5.371896 3.483811 4.734747 6.091956 6.194799 2.172980 1.093101 7.558569 5.852625 8.452054 6.944292 5.153118 8.163548 6.619062 3.767520 4.806872 5.222543 6.021695 7.151418 2.519809 2.502117 0.000000 7.267744 8.166710 2.713506 4.842881 4.879950 5.994253 5.192534 4.113569 2.822474 4.239138 4.764939 4.781176 2.176976 1.093259 6.180115 4.338421 7.022944 5.446947 4.313732 6.691436 6.084522 3.127785 4.471592 4.959905 4.519428 5.819808 2.524309 3.079519 1.767452 0.000000 7.591729 8.128524 3.394412 5.053271 5.947754 6.882814 6.310476 4.678436 2.794818 4.234539 5.744301 5.142242 2.175941 1.094428 6.451059 4.610486 7.173827 5.550723 5.564551 6.766393 7.019028 2.571718 4.706736 4.589541 5.719319 6.718948 3.083400 2.526251 1.769345 1.769331 0.000000 4.913362 4.867113 2.308749 3.770116 4.720748 5.836367 6.268296 2.682748 3.118750 4.155477 3.664162 2.137537 4.048887 3.852921 3.368985 1.081237 3.858654 2.137396 5.058108 3.367624 6.602767 2.838692 4.911372 4.798439 3.410045 4.322235 4.600370 4.888083 4.894593 3.335657 3.697343 0.000000 2.789179 2.861348 5.849015 5.039468 6.589338 7.001889 8.729905 4.744352 6.473994 6.321746 5.258378 3.419673 7.945985 8.400227 2.152993 3.858760 1.081347 3.403381 7.730413 2.154273 8.271960 6.146959 7.125922 6.543291 5.506679 4.761220 8.364623 8.513686 9.490628 8.084430 8.209270 4.939996 0.000000 5.626772 2.879942 4.712433 5.608014 6.854055 7.887378 8.620230 4.677143 5.363801 6.236053 5.563566 3.418744 6.361450 6.002636 3.862679 2.152970 3.404014 1.082014 7.378942 2.154278 8.824851 4.772209 7.129120 6.653362 5.247073 5.873642 7.025229 7.064860 6.991352 5.521348 5.544612 2.467960 4.299338 0.000000 6.203253 8.972330 2.867835 4.183621 2.130093 3.237049 2.152523 3.452700 3.709193 4.052044 2.837927 4.726174 3.622605 4.098338 5.838801 5.139522 7.038439 6.460845 1.077327 7.285059 3.156556 4.687495 3.620527 5.115679 2.668728 3.793541 2.863017 4.558496 4.535448 3.567284 5.031164 4.648194 7.917133 6.989282 0.000000 6.373860 11.035356 5.423637 4.737557 3.135772 2.099381 2.154169 5.164500 5.564458 4.618248 4.478580 6.588855 5.744236 7.013863 7.097076 7.666070 8.479680 8.966776 3.141500 9.306041 1.078831 6.573280 3.648475 5.218588 5.191189 4.675660 4.917493 6.054321 7.385614 7.015456 7.851705 7.606819 9.007157 9.809136 4.169416 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542890 0.1618256 0.1332921 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= 2.06D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.94D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93902141417 -1777.93902141 1 1.772222639419e+03 -8.199089369924e+03 2.641945921253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT888.300S Fri Aug 27 14:11:02 2021 GINC-BELVIS6 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9390214 RMSD=6.031e-09 Dipole=-0.62643,-0.9870917,-1.8225134 Quadrupole=5.2093973,-8.2291737,3.0197764,11.801108,0.9254511,-3.427845 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8419253393 -0.3759172761 2.2777130947 0 3.8822138372 -3.6657110752 -1.4645676124 0 -1.3673031451 0.4647164967 -0.9125850995 0 -1.04431859 -0.0042032538 1.2941659008 0 -0.796778361 2.7777950128 0.6426964955 0 -1.017888751 3.0521533919 1.9601986955 0 -2.5816665783 4.0529514586 0.6677997111 0 -0.3792375707 0.401838102 0.0958219579 0 -2.5346156377 -0.2690234567 -0.4615860663 0 -2.4625281225 -0.0328980526 1.0367387324 0 0.2114953021 1.823370202 0.2175088273 0 0.7138935944 -0.6171627128 -0.2501969409 0 -3.7706100227 0.2660204918 -1.1553289271 0 -3.7591257906 0.0268291367 -2.6658068767 0 1.7234659763 -1.0161928825 0.6357374248 0 0.7242396612 -1.185366958 -1.5273195 0 2.6952191116 -1.9462892406 0.2755365361 0 1.6803331959 -2.1167484848 -1.9175053703 0 -1.7459348527 3.3701807399 -0.1035528202 0 2.6572000673 -2.4866717339 -1.0031567963 0 -2.0928332231 3.818122507 1.9186392998 0 -2.384775922 -1.3314077067 -0.6883551997 0 -2.9147503973 0.9246032682 1.3156006907 0 -2.8977048699 -0.8392530491 1.625677945 0 0.5855394222 2.1215554599 -0.7616817929 0 1.0280434806 1.8526117117 0.9328930625 0 -3.8542817089 1.3352808084 -0.9354742808 0 -4.6379456483 -0.2264269057 -0.7028303812 0 -4.6784322074 0.3994112622 -3.1250770114 0 -2.9164564989 0.5377121323 -3.1392220169 0 -3.677046297 -1.0406648631 -2.8927234366 0 -0.0425574845 -0.8911409256 -2.2305459277 0 3.4612954647 -2.2396093255 0.9800942987 0 1.6602872478 -2.5424017205 -2.912076392 0 -1.7771388585 3.2907266953 -1.177493102 0 -2.5321744114 4.229029581 2.8141903491 Gaussian 16 27-Aug-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_RS/water/CONF50/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_RS CONF50 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 2007.0203345243 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 -0.0444465198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384253 0.000000 4.602588 6.702428 0.000000 3.071798 6.729634 2.279025 0.000000 4.425148 8.237251 2.845124 2.867961 0.000000 4.475603 8.992760 3.881985 3.128197 1.363809 0.000000 6.463348 10.291088 4.104598 4.383638 2.193737 2.262143 0.000000 3.209224 6.094238 1.413192 1.429416 2.473577 3.302718 4.302148 0.000000 5.164232 7.329336 1.450653 2.318141 3.677312 4.381292 4.467347 2.325170 0.000000 4.492883 7.727200 2.290633 1.441669 3.290895 3.529491 4.104202 2.326891 1.518529 0.000000 3.426311 6.814218 2.369738 2.465012 1.452008 2.461354 3.602159 1.544191 3.518580 3.356676 0.000000 2.778666 4.561425 2.437335 2.419109 3.821665 4.620476 5.789076 1.533958 3.273942 3.476668 2.535223 0.000000 6.610478 8.609289 2.423693 3.675012 4.287841 5.004650 4.367863 3.617352 1.515003 2.570134 4.490789 4.659404 0.000000 7.481468 8.571342 2.997724 4.801305 5.223936 6.169838 5.358078 4.380739 2.538807 3.923465 5.225601 5.124236 1.529342 0.000000 1.766372 4.011411 3.760751 3.019649 4.554780 5.081404 6.650671 2.593007 4.460229 4.318590 3.244085 1.401193 5.919194 6.484358 0.000000 4.047555 4.016073 2.734086 3.533232 4.767506 5.757983 6.571723 2.524177 3.549030 4.249479 3.515655 1.397857 4.737993 4.781855 2.388700 0.000000 2.683820 2.719068 4.871208 4.335141 5.886070 6.450557 7.999393 3.872762 5.541457 5.553634 4.514707 2.443077 6.982022 7.362287 1.392526 2.777418 0.000000 4.544938 2.729966 4.118484 4.711837 6.053699 7.002467 7.931812 3.826042 4.826964 5.498481 4.715963 2.441860 5.997606 5.894285 2.780671 1.390623 2.422495 0.000000 5.707576 9.112200 3.039674 3.719187 1.344882 2.211394 1.326502 3.273938 3.740857 3.659879 2.515400 4.687341 3.852448 4.668628 5.641238 5.374187 6.937753 6.718343 0.000000 3.985482 1.761730 4.991545 5.014138 6.507950 7.277798 8.544267 4.332574 5.671527 6.032727 5.103720 2.799724 6.994084 7.088817 2.391682 2.388405 1.388710 1.388217 7.382385 0.000000 5.762051 10.156527 4.448321 4.012421 2.095249 1.320584 1.363342 4.234392 4.750306 3.967970 3.490388 5.679201 4.988150 6.177992 6.291310 6.696674 7.671615 8.010960 2.100060 8.417252 0.000000 5.251240 6.732506 2.076437 2.736547 4.602063 5.300833 5.556010 2.764283 1.096602 2.160584 4.184954 3.209966 2.165728 2.764771 4.327844 3.223533 5.207064 4.318875 4.780695 5.182206 5.779214 0.000000 5.024239 8.660199 2.751527 2.088458 2.893601 2.922338 3.212033 2.861812 2.174314 1.095024 3.433220 4.242148 2.696613 4.167802 5.073653 5.077048 6.387137 6.388864 3.059571 6.932537 3.067842 3.063707 0.000000 4.806654 7.969051 3.238093 2.059672 4.296880 4.334588 4.995105 3.197412 2.194007 1.089237 4.328929 4.075767 3.117305 4.461949 4.729324 4.814527 5.859113 5.928286 4.694267 6.362525 4.735482 2.420756 1.790985 0.000000 4.129624 6.697355 2.565440 3.376655 2.076952 3.293270 3.975538 2.150241 3.942118 4.143272 1.089788 2.789026 4.751211 5.185527 3.618442 3.397230 4.698290 4.527441 2.725430 5.058245 4.151643 4.555338 4.242620 5.157409 0.000000 2.727139 6.659279 3.327120 2.805880 2.066435 2.584588 4.235773 2.187664 4.374751 3.968630 1.085993 2.756479 5.468548 6.261079 2.966809 3.921002 4.200386 4.930119 3.327490 5.023129 3.817696 4.941028 4.068573 4.810155 1.771927 0.000000 6.760144 9.227309 2.635046 3.829021 3.730924 4.402011 3.402318 3.743103 2.130700 2.774620 4.254191 5.014964 1.094831 2.171440 6.253751 5.259924 7.425039 6.596427 3.045987 7.550583 4.172909 3.054790 2.473603 3.493299 4.512255 5.253144 0.000000 7.134053 9.219655 3.349445 4.117224 5.058691 5.562879 4.941659 4.378260 2.117548 2.792131 5.344695 5.385140 1.095231 2.165581 6.548515 5.509299 7.595422 6.705923 4.653864 7.643170 5.450512 2.509575 2.892808 2.970849 5.727240 6.253113 1.762720 0.000000 8.503313 9.621183 3.982833 5.735799 5.909320 6.804164 5.668394 5.371896 3.483811 4.734747 6.091956 6.194799 2.172980 1.093101 7.558569 5.852625 8.452054 6.944292 5.153118 8.163548 6.619062 3.767520 4.806872 5.222543 6.021695 7.151418 2.519809 2.502117 0.000000 7.267744 8.166710 2.713506 4.842881 4.879950 5.994253 5.192534 4.113569 2.822474 4.239138 4.764939 4.781176 2.176976 1.093259 6.180115 4.338421 7.022944 5.446947 4.313732 6.691436 6.084522 3.127785 4.471592 4.959905 4.519428 5.819808 2.524309 3.079519 1.767452 0.000000 7.591729 8.128524 3.394412 5.053271 5.947754 6.882814 6.310476 4.678436 2.794818 4.234539 5.744301 5.142242 2.175941 1.094428 6.451059 4.610486 7.173827 5.550723 5.564551 6.766393 7.019028 2.571718 4.706736 4.589541 5.719319 6.718948 3.083400 2.526251 1.769345 1.769331 0.000000 4.913362 4.867113 2.308749 3.770116 4.720748 5.836367 6.268296 2.682748 3.118750 4.155477 3.664162 2.137537 4.048887 3.852921 3.368985 1.081237 3.858654 2.137396 5.058108 3.367624 6.602767 2.838692 4.911372 4.798439 3.410045 4.322235 4.600370 4.888083 4.894593 3.335657 3.697343 0.000000 2.789179 2.861348 5.849015 5.039468 6.589338 7.001889 8.729905 4.744352 6.473994 6.321746 5.258378 3.419673 7.945985 8.400227 2.152993 3.858760 1.081347 3.403381 7.730413 2.154273 8.271960 6.146959 7.125922 6.543291 5.506679 4.761220 8.364623 8.513686 9.490628 8.084430 8.209270 4.939996 0.000000 5.626772 2.879942 4.712433 5.608014 6.854055 7.887378 8.620230 4.677143 5.363801 6.236053 5.563566 3.418744 6.361450 6.002636 3.862679 2.152970 3.404014 1.082014 7.378942 2.154278 8.824851 4.772209 7.129120 6.653362 5.247073 5.873642 7.025229 7.064860 6.991352 5.521348 5.544612 2.467960 4.299338 0.000000 6.203253 8.972330 2.867835 4.183621 2.130093 3.237049 2.152523 3.452700 3.709193 4.052044 2.837927 4.726174 3.622605 4.098338 5.838801 5.139522 7.038439 6.460845 1.077327 7.285059 3.156556 4.687495 3.620527 5.115679 2.668728 3.793541 2.863017 4.558496 4.535448 3.567284 5.031164 4.648194 7.917133 6.989282 0.000000 6.373860 11.035356 5.423637 4.737557 3.135772 2.099381 2.154169 5.164500 5.564458 4.618248 4.478580 6.588855 5.744236 7.013863 7.097076 7.666070 8.479680 8.966776 3.141500 9.306041 1.078831 6.573280 3.648475 5.218588 5.191189 4.675660 4.917493 6.054321 7.385614 7.015456 7.851705 7.606819 9.007157 9.809136 4.169416 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542890 0.1618256 0.1332921 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= 2.06D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.94D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93902141417 -1777.93902141 1 1.772222639419e+03 -8.199089369924e+03 2.641945921253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0201 246.97 0.0027 0.000 83 86 -0.13634 84 86 -0.40506 85 86 0.11497 85 87 0.54030 -1777.75453492 2 Singlet-A 5.4888 225.89 0.1820 0.000 82 86 -0.10786 83 86 0.19592 83 87 0.10064 84 87 0.24418 85 86 0.60234 3 Singlet-A 5.5392 223.83 0.0069 0.000 82 86 -0.22516 83 86 0.58488 84 86 -0.23356 84 87 -0.10279 85 86 -0.16916 4 Singlet-A 5.6772 218.39 0.0013 0.000 82 87 -0.25398 83 87 0.60383 84 87 -0.25130 5 Singlet-A 5.7573 215.35 0.0004 0.000 85 88 0.52933 85 89 0.44541 6 Singlet-A 5.8886 210.55 0.0114 0.000 81 86 0.19390 82 86 0.62072 83 86 0.19193 84 86 -0.12046 7 Singlet-A 6.0018 206.58 0.1093 0.000 81 87 0.20284 82 86 -0.10191 82 87 0.54730 83 86 -0.11667 83 87 0.19740 84 86 -0.20101 85 87 -0.18224 8 Singlet-A 6.0319 205.55 0.0296 0.000 82 87 0.14448 83 88 0.16399 83 89 0.12744 84 86 0.11064 84 88 0.47432 84 89 0.40192 9 Singlet-A 6.0569 204.70 0.6429 0.000 81 86 -0.15953 82 86 0.11026 82 87 0.24086 83 86 0.15915 84 86 0.31211 84 87 -0.30958 84 88 -0.11929 84 89 -0.10977 85 86 0.12828 85 87 0.29137 85 89 -0.14621 10 Singlet-A 6.0913 203.54 0.2106 0.000 81 86 0.10137 82 87 0.16071 83 87 0.24218 84 86 0.26821 84 87 0.42366 84 89 -0.10452 85 86 -0.21327 85 87 0.20130 PT37891.800S Fri Aug 27 14:37:32 2021 GINC-BELVIS6 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9390214 RMSD=6.129e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8419253393 -0.3759172761 2.2777130947 0 3.8822138372 -3.6657110752 -1.4645676124 0 -1.3673031451 0.4647164967 -0.9125850995 0 -1.04431859 -0.0042032538 1.2941659008 0 -0.796778361 2.7777950128 0.6426964955 0 -1.017888751 3.0521533919 1.9601986955 0 -2.5816665783 4.0529514586 0.6677997111 0 -0.3792375707 0.401838102 0.0958219579 0 -2.5346156377 -0.2690234567 -0.4615860663 0 -2.4625281225 -0.0328980526 1.0367387324 0 0.2114953021 1.823370202 0.2175088273 0 0.7138935944 -0.6171627128 -0.2501969409 0 -3.7706100227 0.2660204918 -1.1553289271 0 -3.7591257906 0.0268291367 -2.6658068767 0 1.7234659763 -1.0161928825 0.6357374248 0 0.7242396612 -1.185366958 -1.5273195 0 2.6952191116 -1.9462892406 0.2755365361 0 1.6803331959 -2.1167484848 -1.9175053703 0 -1.7459348527 3.3701807399 -0.1035528202 0 2.6572000673 -2.4866717339 -1.0031567963 0 -2.0928332231 3.818122507 1.9186392998 0 -2.384775922 -1.3314077067 -0.6883551997 0 -2.9147503973 0.9246032682 1.3156006907 0 -2.8977048699 -0.8392530491 1.625677945 0 0.5855394222 2.1215554599 -0.7616817929 0 1.0280434806 1.8526117117 0.9328930625 0 -3.8542817089 1.3352808084 -0.9354742808 0 -4.6379456483 -0.2264269057 -0.7028303812 0 -4.6784322074 0.3994112622 -3.1250770114 0 -2.9164564989 0.5377121323 -3.1392220169 0 -3.677046297 -1.0406648631 -2.8927234366 0 -0.0425574845 -0.8911409256 -2.2305459277 0 3.4612954647 -2.2396093255 0.9800942987 0 1.6602872478 -2.5424017205 -2.912076392 0 -1.7771388585 3.2907266953 -1.177493102 0 -2.5321744114 4.229029581 2.8141903491 Gaussian 16 27-Aug-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_RS/water/CONF50/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_RS CONF50 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 2007.0203345243 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 -0.0444465198 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384253 0.000000 4.602588 6.702428 0.000000 3.071798 6.729634 2.279025 0.000000 4.425148 8.237251 2.845124 2.867961 0.000000 4.475603 8.992760 3.881985 3.128197 1.363809 0.000000 6.463348 10.291088 4.104598 4.383638 2.193737 2.262143 0.000000 3.209224 6.094238 1.413192 1.429416 2.473577 3.302718 4.302148 0.000000 5.164232 7.329336 1.450653 2.318141 3.677312 4.381292 4.467347 2.325170 0.000000 4.492883 7.727200 2.290633 1.441669 3.290895 3.529491 4.104202 2.326891 1.518529 0.000000 3.426311 6.814218 2.369738 2.465012 1.452008 2.461354 3.602159 1.544191 3.518580 3.356676 0.000000 2.778666 4.561425 2.437335 2.419109 3.821665 4.620476 5.789076 1.533958 3.273942 3.476668 2.535223 0.000000 6.610478 8.609289 2.423693 3.675012 4.287841 5.004650 4.367863 3.617352 1.515003 2.570134 4.490789 4.659404 0.000000 7.481468 8.571342 2.997724 4.801305 5.223936 6.169838 5.358078 4.380739 2.538807 3.923465 5.225601 5.124236 1.529342 0.000000 1.766372 4.011411 3.760751 3.019649 4.554780 5.081404 6.650671 2.593007 4.460229 4.318590 3.244085 1.401193 5.919194 6.484358 0.000000 4.047555 4.016073 2.734086 3.533232 4.767506 5.757983 6.571723 2.524177 3.549030 4.249479 3.515655 1.397857 4.737993 4.781855 2.388700 0.000000 2.683820 2.719068 4.871208 4.335141 5.886070 6.450557 7.999393 3.872762 5.541457 5.553634 4.514707 2.443077 6.982022 7.362287 1.392526 2.777418 0.000000 4.544938 2.729966 4.118484 4.711837 6.053699 7.002467 7.931812 3.826042 4.826964 5.498481 4.715963 2.441860 5.997606 5.894285 2.780671 1.390623 2.422495 0.000000 5.707576 9.112200 3.039674 3.719187 1.344882 2.211394 1.326502 3.273938 3.740857 3.659879 2.515400 4.687341 3.852448 4.668628 5.641238 5.374187 6.937753 6.718343 0.000000 3.985482 1.761730 4.991545 5.014138 6.507950 7.277798 8.544267 4.332574 5.671527 6.032727 5.103720 2.799724 6.994084 7.088817 2.391682 2.388405 1.388710 1.388217 7.382385 0.000000 5.762051 10.156527 4.448321 4.012421 2.095249 1.320584 1.363342 4.234392 4.750306 3.967970 3.490388 5.679201 4.988150 6.177992 6.291310 6.696674 7.671615 8.010960 2.100060 8.417252 0.000000 5.251240 6.732506 2.076437 2.736547 4.602063 5.300833 5.556010 2.764283 1.096602 2.160584 4.184954 3.209966 2.165728 2.764771 4.327844 3.223533 5.207064 4.318875 4.780695 5.182206 5.779214 0.000000 5.024239 8.660199 2.751527 2.088458 2.893601 2.922338 3.212033 2.861812 2.174314 1.095024 3.433220 4.242148 2.696613 4.167802 5.073653 5.077048 6.387137 6.388864 3.059571 6.932537 3.067842 3.063707 0.000000 4.806654 7.969051 3.238093 2.059672 4.296880 4.334588 4.995105 3.197412 2.194007 1.089237 4.328929 4.075767 3.117305 4.461949 4.729324 4.814527 5.859113 5.928286 4.694267 6.362525 4.735482 2.420756 1.790985 0.000000 4.129624 6.697355 2.565440 3.376655 2.076952 3.293270 3.975538 2.150241 3.942118 4.143272 1.089788 2.789026 4.751211 5.185527 3.618442 3.397230 4.698290 4.527441 2.725430 5.058245 4.151643 4.555338 4.242620 5.157409 0.000000 2.727139 6.659279 3.327120 2.805880 2.066435 2.584588 4.235773 2.187664 4.374751 3.968630 1.085993 2.756479 5.468548 6.261079 2.966809 3.921002 4.200386 4.930119 3.327490 5.023129 3.817696 4.941028 4.068573 4.810155 1.771927 0.000000 6.760144 9.227309 2.635046 3.829021 3.730924 4.402011 3.402318 3.743103 2.130700 2.774620 4.254191 5.014964 1.094831 2.171440 6.253751 5.259924 7.425039 6.596427 3.045987 7.550583 4.172909 3.054790 2.473603 3.493299 4.512255 5.253144 0.000000 7.134053 9.219655 3.349445 4.117224 5.058691 5.562879 4.941659 4.378260 2.117548 2.792131 5.344695 5.385140 1.095231 2.165581 6.548515 5.509299 7.595422 6.705923 4.653864 7.643170 5.450512 2.509575 2.892808 2.970849 5.727240 6.253113 1.762720 0.000000 8.503313 9.621183 3.982833 5.735799 5.909320 6.804164 5.668394 5.371896 3.483811 4.734747 6.091956 6.194799 2.172980 1.093101 7.558569 5.852625 8.452054 6.944292 5.153118 8.163548 6.619062 3.767520 4.806872 5.222543 6.021695 7.151418 2.519809 2.502117 0.000000 7.267744 8.166710 2.713506 4.842881 4.879950 5.994253 5.192534 4.113569 2.822474 4.239138 4.764939 4.781176 2.176976 1.093259 6.180115 4.338421 7.022944 5.446947 4.313732 6.691436 6.084522 3.127785 4.471592 4.959905 4.519428 5.819808 2.524309 3.079519 1.767452 0.000000 7.591729 8.128524 3.394412 5.053271 5.947754 6.882814 6.310476 4.678436 2.794818 4.234539 5.744301 5.142242 2.175941 1.094428 6.451059 4.610486 7.173827 5.550723 5.564551 6.766393 7.019028 2.571718 4.706736 4.589541 5.719319 6.718948 3.083400 2.526251 1.769345 1.769331 0.000000 4.913362 4.867113 2.308749 3.770116 4.720748 5.836367 6.268296 2.682748 3.118750 4.155477 3.664162 2.137537 4.048887 3.852921 3.368985 1.081237 3.858654 2.137396 5.058108 3.367624 6.602767 2.838692 4.911372 4.798439 3.410045 4.322235 4.600370 4.888083 4.894593 3.335657 3.697343 0.000000 2.789179 2.861348 5.849015 5.039468 6.589338 7.001889 8.729905 4.744352 6.473994 6.321746 5.258378 3.419673 7.945985 8.400227 2.152993 3.858760 1.081347 3.403381 7.730413 2.154273 8.271960 6.146959 7.125922 6.543291 5.506679 4.761220 8.364623 8.513686 9.490628 8.084430 8.209270 4.939996 0.000000 5.626772 2.879942 4.712433 5.608014 6.854055 7.887378 8.620230 4.677143 5.363801 6.236053 5.563566 3.418744 6.361450 6.002636 3.862679 2.152970 3.404014 1.082014 7.378942 2.154278 8.824851 4.772209 7.129120 6.653362 5.247073 5.873642 7.025229 7.064860 6.991352 5.521348 5.544612 2.467960 4.299338 0.000000 6.203253 8.972330 2.867835 4.183621 2.130093 3.237049 2.152523 3.452700 3.709193 4.052044 2.837927 4.726174 3.622605 4.098338 5.838801 5.139522 7.038439 6.460845 1.077327 7.285059 3.156556 4.687495 3.620527 5.115679 2.668728 3.793541 2.863017 4.558496 4.535448 3.567284 5.031164 4.648194 7.917133 6.989282 0.000000 6.373860 11.035356 5.423637 4.737557 3.135772 2.099381 2.154169 5.164500 5.564458 4.618248 4.478580 6.588855 5.744236 7.013863 7.097076 7.666070 8.479680 8.966776 3.141500 9.306041 1.078831 6.573280 3.648475 5.218588 5.191189 4.675660 4.917493 6.054321 7.385614 7.015456 7.851705 7.606819 9.007157 9.809136 4.169416 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4542890 0.1618256 0.1332921 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= 1.06D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.64D-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 -1777.94312853637 -1778.00685228554 -0.063723749174 -1778.00678049600 0.000071789538 -1778.00731167050 -0.000531174494 -1778.00734609684 -0.000034426343 -1778.00735022247 -0.000004125632 -1778.00735069532 -0.000000472851 -1778.00735073031 -0.000000034989 -1778.00735073503 -0.000000004722 -1778.00735073569 -0.000000000658 -1778.00735073536 0.000000000329 -1778.00735073565 -0.000000000287 -1778.00735074 12 1.771907621491e+03 -8.199195834588e+03 2.642299074523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT33866S Fri Aug 27 15:01:12 2021 GINC-BELVIS6 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0073507 RMSD=6.176e-09 Dipole=-0.6060681,-0.9648547,-1.7980826 Quadrupole=4.9439319,-8.0535764,3.1096445,11.7897103,0.9598534,-3.558978 PG=C01 [X(C14H15Cl2N3O2)] 0 1.8419253393 -0.3759172761 2.2777130947 0 3.8822138372 -3.6657110752 -1.4645676124 0 -1.3673031451 0.4647164967 -0.9125850995 0 -1.04431859 -0.0042032538 1.2941659008 0 -0.796778361 2.7777950128 0.6426964955 0 -1.017888751 3.0521533919 1.9601986955 0 -2.5816665783 4.0529514586 0.6677997111 0 -0.3792375707 0.401838102 0.0958219579 0 -2.5346156377 -0.2690234567 -0.4615860663 0 -2.4625281225 -0.0328980526 1.0367387324 0 0.2114953021 1.823370202 0.2175088273 0 0.7138935944 -0.6171627128 -0.2501969409 0 -3.7706100227 0.2660204918 -1.1553289271 0 -3.7591257906 0.0268291367 -2.6658068767 0 1.7234659763 -1.0161928825 0.6357374248 0 0.7242396612 -1.185366958 -1.5273195 0 2.6952191116 -1.9462892406 0.2755365361 0 1.6803331959 -2.1167484848 -1.9175053703 0 -1.7459348527 3.3701807399 -0.1035528202 0 2.6572000673 -2.4866717339 -1.0031567963 0 -2.0928332231 3.818122507 1.9186392998 0 -2.384775922 -1.3314077067 -0.6883551997 0 -2.9147503973 0.9246032682 1.3156006907 0 -2.8977048699 -0.8392530491 1.625677945 0 0.5855394222 2.1215554599 -0.7616817929 0 1.0280434806 1.8526117117 0.9328930625 0 -3.8542817089 1.3352808084 -0.9354742808 0 -4.6379456483 -0.2264269057 -0.7028303812 0 -4.6784322074 0.3994112622 -3.1250770114 0 -2.9164564989 0.5377121323 -3.1392220169 0 -3.677046297 -1.0406648631 -2.8927234366 0 -0.0425574845 -0.8911409256 -2.2305459277 0 3.4612954647 -2.2396093255 0.9800942987 0 1.6602872478 -2.5424017205 -2.912076392 0 -1.7771388585 3.2907266953 -1.177493102 0 -2.5321744114 4.229029581 2.8141903491