Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization tetraconazole CONF624 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614527/Gau-30774.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614527/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF624/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 tetraconazole CONF624 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7348 1.7285 1.3585 1.3555 1.3512 1.351 1.4347 1.3349 1.3363 1.4447 1.3347 1.3078 1.3108 1.346 1.533 1.5204 1.5086 1.0921 1.0875 1.0896 1.0918 1.0915 1.393 1.3931 1.3872 1.3831 1.082 1.5279 1.3827 1.081 1.3845 1.0807 1.079 1.0898 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.8167 121.98 109.6059 128.2256 102.3757 101.9738 111.4594 112.3593 104.2695 112.8295 106.2061 109.1411 114.2507 107.5762 108.1398 109.8279 109.6663 107.118 106.5963 111.15 109.2038 112.4893 109.5728 107.796 122.1807 121.1816 116.6279 120.5378 116.942 122.5191 122.3893 120.1094 117.5008 105.2707 112.1979 108.1923 112.2343 110.0995 108.7444 118.5851 120.5054 120.9094 118.8639 120.175 120.9607 110.5776 123.0859 126.3216 119.2019 119.8009 120.9972 107.7916 108.6891 109.6848 108.848 109.6401 112.084 115.4659 121.4601 123.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 152.5542 29.6476 -89.1531 -64.1253 54.1768 176.2343 -175.7283 -0.3353 89.9194 -32.2848 -147.6686 -84.5534 153.2424 37.8585 0.344 179.0174 175.3686 -5.958 0.2329 -179.4956 -0.1846 -178.805 -0.0367 179.6869 68.2554 -170.7803 -53.3198 -59.5133 61.451 178.9115 -177.5772 -56.6129 60.8476 173.0061 -64.9295 54.9559 -59.4789 62.5855 -177.5291 60.0484 -177.8872 -58.0018 -93.5081 85.3128 139.4523 -41.7267 21.6354 -159.5436 0.7302 -179.6722 -178.1414 1.4562 -179.9539 -0.2214 -1.0702 178.6623 178.9081 -1.1968 -0.7031 179.192 -0.0522 -179.8363 -179.7914 0.4245 175.6605 58.5111 -62.9403 61.1111 -56.0382 -177.4897 -62.234 -179.3834 59.1652 179.441 -0.5033 -0.4536 179.6021 -179.0749 0.869 0.7074 -179.3486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2361.5171926315 34 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.09D-07 NBFU= 586 Berny optimization. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00368 0.00446 0.00576 0.00700 0.01014 0.01626 0.01787 0.02137 0.02254 0.02264 0.02281 0.02296 0.02306 0.02307 0.02360 0.02508 0.02650 0.02691 0.04221 0.04640 0.04955 0.05169 0.05300 0.05618 0.05621 0.05888 0.05961 0.06677 0.07881 0.08158 0.08840 0.09763 0.11271 0.13042 0.13590 0.15696 0.15861 0.16003 0.16004 0.16012 0.16104 0.16791 0.17409 0.18980 0.20143 0.21553 0.22398 0.22558 0.23245 0.23321 0.23666 0.24048 0.24412 0.24583 0.24894 0.24995 0.25064 0.25472 0.26991 0.27758 0.28479 0.30723 0.31732 0.32087 0.32395 0.34530 0.34612 0.34657 0.34869 0.34944 0.35220 0.35733 0.35824 0.35920 0.36108 0.36183 0.36454 0.37366 0.39689 0.43370 0.44668 0.46550 0.48012 0.48343 0.49048 0.49377 0.50380 0.52656 0.53408 0.53982 0.54801 0.55454 0.58053 0.60526 0.63094 -5.81293799e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34159 3.33159 2.60491 2.60107 2.57976 2.57969 2.76342 2.52649 2.57517 2.75996 2.53977 2.49636 2.50852 2.57413 2.92570 2.87790 2.86805 2.06342 2.05577 2.06118 2.05802 2.05978 2.64468 2.64566 2.63043 2.62671 2.04499 2.90794 2.62334 2.04343 2.62526 2.04474 2.03799 2.05882 2.03857 2.03976 2.11872 1.90847 2.24887 1.79306 1.79088 1.92932 1.94498 1.83624 1.98890 1.85377 1.90171 1.98197 1.86362 1.88688 1.91624 1.92113 1.89117 1.86385 1.90372 1.88942 1.97982 1.91950 1.90519 2.12970 2.11748 2.03462 2.10513 2.03506 2.14291 2.13546 2.08680 2.06087 1.82899 1.96184 1.88205 1.96254 1.91701 1.90858 2.06240 2.10648 2.11430 2.07072 2.10392 2.10854 1.92850 2.14385 2.21069 2.07557 2.08740 2.12022 1.87635 1.90169 1.91810 1.89924 1.91791 1.94896 2.00379 2.12525 2.15413 2.80971 0.66383 -1.40733 -1.09524 0.96387 3.09827 -3.03436 -0.01006 1.62803 -0.48643 -2.51803 -1.37130 2.79742 0.76583 0.01253 3.13694 3.02550 -0.13327 0.00464 -3.13039 -0.00898 -3.13258 0.00253 3.13744 1.34283 -2.85565 -0.77525 -0.88779 1.19691 -3.00587 -2.94616 -0.86146 1.21895 3.04426 -1.14123 0.99787 -1.03259 1.06511 -3.07897 1.06117 -3.12433 -0.98522 -1.49444 1.58870 2.59062 -0.60943 0.52408 -2.67597 -0.03094 3.09649 -3.11670 0.01074 -3.09408 0.03610 -0.00790 3.12228 3.12139 -0.01552 -0.00658 3.13970 0.00109 3.13960 -3.12926 0.00925 3.04683 1.00579 -1.11434 1.06321 -0.97783 -3.09796 -1.09824 -3.13928 1.02377 -3.14062 -0.00086 -0.00373 3.13603 -3.13993 0.00350 0.00475 -3.13500 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 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 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 -0.00016 0.00005 0.00013 -0.00001 -0.00004 -0.00005 -0.00009 0.00000 0.00002 0.00009 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00010 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00000 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00009 -0.00012 -0.00001 0.00006 -0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00003 -0.00000 0.00001 0.00003 -0.00000 0.00006 -0.00001 -0.00008 -0.00006 0.00001 0.00005 0.00005 0.00006 -0.00011 -0.00000 0.00001 -0.00001 -0.00005 0.00005 -0.00007 -0.00001 -0.00003 0.00008 0.00012 -0.00007 -0.00005 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00005 0.00005 -0.00010 0.00000 0.00002 0.00001 -0.00003 0.00006 -0.00006 -0.00002 -0.00001 0.00003 -0.00046 -0.00055 -0.00047 0.00018 0.00015 0.00017 0.00010 -0.00001 0.00060 0.00067 0.00068 0.00073 0.00080 0.00081 0.00003 -0.00008 -0.00009 -0.00020 -0.00002 0.00001 -0.00004 0.00008 0.00004 0.00001 -0.00003 -0.00011 -0.00012 -0.00009 -0.00017 -0.00017 -0.00005 -0.00013 -0.00013 -0.00034 -0.00027 -0.00034 -0.00038 -0.00031 -0.00038 -0.00035 -0.00028 -0.00035 0.00022 0.00007 0.00015 -0.00001 0.00016 -0.00000 -0.00050 -0.00040 -0.00035 -0.00025 0.00032 0.00032 0.00017 0.00017 0.00023 0.00020 0.00014 0.00011 0.00003 0.00001 0.00002 0.00001 0.00012 0.00012 0.00011 0.00023 0.00023 0.00021 0.00020 0.00020 0.00019 0.00008 0.00008 0.00011 0.00010 -0.00016 -0.00016 -0.00015 -0.00014 0.00014 0.00018 -0.00008 -0.00022 -0.00001 0.00004 0.00006 0.00013 -0.00001 -0.00006 -0.00012 -0.00007 -0.00004 -0.00005 -0.00001 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00009 0.00003 0.00000 -0.00002 0.00001 -0.00009 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00007 0.00004 -0.00001 -0.00001 -0.00002 -0.00005 -0.00018 0.00014 0.00003 -0.00010 0.00014 -0.00001 -0.00003 0.00012 -0.00009 0.00010 -0.00007 -0.00004 0.00006 0.00002 -0.00003 -0.00010 -0.00002 0.00007 0.00008 -0.00002 -0.00005 -0.00006 -0.00006 0.00012 -0.00001 -0.00001 0.00001 0.00008 -0.00007 0.00006 0.00002 0.00003 -0.00011 -0.00014 0.00007 0.00007 -0.00004 0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00005 -0.00006 0.00012 0.00000 -0.00002 -0.00001 0.00003 -0.00006 0.00007 0.00003 0.00000 -0.00004 0.00123 0.00130 0.00123 -0.00040 -0.00034 -0.00036 -0.00013 0.00006 -0.00086 -0.00105 -0.00103 -0.00110 -0.00129 -0.00127 -0.00019 0.00010 0.00003 0.00032 0.00008 -0.00007 0.00022 -0.00008 -0.00019 -0.00003 -0.00038 -0.00017 -0.00020 -0.00022 -0.00001 -0.00003 -0.00029 -0.00008 -0.00011 0.00042 0.00042 0.00042 0.00038 0.00038 0.00038 0.00040 0.00040 0.00040 0.00012 0.00031 0.00033 0.00052 0.00023 0.00042 0.00061 0.00048 0.00043 0.00030 -0.00040 -0.00037 -0.00022 -0.00019 -0.00027 -0.00024 -0.00015 -0.00012 -0.00002 0.00000 -0.00004 -0.00002 -0.00022 -0.00023 -0.00021 -0.00037 -0.00037 -0.00035 -0.00034 -0.00034 -0.00032 -0.00010 -0.00011 -0.00013 -0.00014 0.00018 0.00019 0.00016 0.00017 0.00002 0.00002 -0.00002 -0.00009 -0.00002 -0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00009 0.00002 0.00002 -0.00004 0.00009 0.00001 -0.00002 0.00007 -0.00004 0.00007 -0.00004 -0.00004 0.00007 0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00077 0.00075 0.00075 -0.00022 -0.00018 -0.00019 -0.00004 0.00005 -0.00026 -0.00038 -0.00035 -0.00037 -0.00049 -0.00046 -0.00015 0.00002 -0.00006 0.00012 0.00006 -0.00006 0.00018 -0.00000 -0.00015 -0.00002 -0.00041 -0.00028 -0.00031 -0.00030 -0.00018 -0.00021 -0.00034 -0.00021 -0.00024 0.00007 0.00014 0.00008 -0.00001 0.00007 0.00000 0.00005 0.00012 0.00006 0.00034 0.00037 0.00048 0.00051 0.00038 0.00041 0.00012 0.00008 0.00009 0.00005 -0.00008 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00010 -0.00010 -0.00010 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00003 3.34161 3.33161 2.60489 2.60098 2.57974 2.57969 2.76343 2.52653 2.57515 2.75992 2.53974 2.49633 2.50850 2.57411 2.92570 2.87791 2.86802 2.06343 2.05578 2.06119 2.05804 2.05977 2.64465 2.64566 2.63044 2.62670 2.04500 2.90795 2.62333 2.04343 2.62526 2.04473 2.03799 2.05882 2.03858 2.03975 2.11873 1.90847 2.24887 1.79306 1.79087 1.92923 1.94500 1.83626 1.98886 1.85386 1.90172 1.98195 1.86369 1.88683 1.91631 1.92110 1.89113 1.86392 1.90377 1.88940 1.97978 1.91947 1.90518 2.12972 2.11747 2.03462 2.10512 2.03506 2.14293 2.13545 2.08680 2.06088 1.82903 1.96182 1.88205 1.96256 1.91701 1.90856 2.06237 2.10648 2.11432 2.07072 2.10392 2.10854 1.92851 2.14386 2.21068 2.07557 2.08739 2.12023 1.87635 1.90169 1.91810 1.89924 1.91791 1.94897 2.00380 2.12525 2.15412 2.81048 0.66458 -1.40657 -1.09546 0.96369 3.09808 -3.03439 -0.01000 1.62777 -0.48682 -2.51838 -1.37167 2.79693 0.76537 0.01237 3.13696 3.02544 -0.13316 0.00470 -3.13045 -0.00880 -3.13258 0.00238 3.13741 1.34242 -2.85594 -0.77556 -0.88810 1.19673 -3.00608 -2.94650 -0.86167 1.21871 3.04433 -1.14109 0.99795 -1.03259 1.06517 -3.07897 1.06121 -3.12421 -0.98517 -1.49409 1.58907 2.59110 -0.60892 0.52446 -2.67556 -0.03083 3.09658 -3.11661 0.01079 -3.09416 0.03606 -0.00795 3.12226 3.12135 -0.01556 -0.00659 3.13969 0.00110 3.13961 -3.12928 0.00924 3.04673 1.00568 -1.11444 1.06307 -0.97798 -3.09810 -1.09838 -3.13943 1.02364 -3.14064 -0.00090 -0.00376 3.13599 -3.13991 0.00354 0.00476 -3.13497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001626 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.047562e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7683 1.763 1.3785 1.3764 1.3651 1.3651 1.4623 1.337 1.3627 1.4605 1.344 1.321 1.3274 1.3622 1.5482 1.5229 1.5177 1.0919 1.0879 1.0907 1.0891 1.09 1.3995 1.4 1.392 1.39 1.0822 1.5388 1.3882 1.0813 1.3892 1.082 1.0785 1.0895 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8698 121.3935 109.3473 128.8508 102.7349 102.61 110.5422 111.4393 105.2088 113.9554 106.213 108.9598 113.5585 106.7773 108.1102 109.7924 110.0728 108.3558 106.7907 109.0753 108.2559 113.4355 109.9791 109.1596 122.0231 121.3227 116.5749 120.615 116.6005 122.7798 122.3528 119.5647 118.0794 104.7935 112.4052 107.8336 112.4455 109.8363 109.3536 118.1666 120.6922 121.1407 118.6436 120.5456 120.8105 110.4948 122.8338 126.6631 118.9213 119.599 121.4797 107.5068 108.9589 109.8991 108.8184 109.8884 111.6674 114.8085 121.7681 123.4223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 160.9845 38.0347 -80.6338 -62.7525 55.2255 177.5177 -173.8559 -0.5763 93.2795 -27.8706 -144.2723 -78.5697 160.2803 43.8786 0.7177 179.7334 173.3482 -7.6361 0.2657 -179.3581 -0.5144 -179.4834 0.1451 179.7618 76.9384 -163.6169 -44.4186 -50.8667 68.578 -172.2237 -168.8025 -49.3578 69.8405 174.4232 -65.3879 57.1737 -59.1628 61.0261 -176.4123 60.8004 -179.0108 -56.4491 -85.625 91.0256 148.4317 -34.9177 30.0276 -153.3218 -1.7729 177.4161 -178.5738 0.6152 -177.2775 2.0686 -0.4525 178.8936 178.8427 -0.889 -0.3768 179.8916 0.0622 179.8855 -179.2932 0.5302 174.5703 57.6272 -63.8471 60.9173 -56.0257 -177.5 -62.9247 -179.8678 58.658 -179.9444 -0.0494 -0.2139 179.681 -179.9049 0.2008 0.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422077326 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342892 0.000000 6.093620 6.348577 0.000000 6.672872 8.238056 2.157006 0.000000 6.146475 8.167185 3.505195 2.751958 0.000000 7.358340 7.939727 2.698413 2.709699 2.183228 0.000000 4.451468 6.569726 2.235533 2.233519 2.727666 3.491844 0.000000 4.812152 6.707709 5.179110 5.603140 7.110456 7.580190 4.407007 0.000000 4.980747 6.042298 5.783450 6.588744 7.990132 8.303586 5.266327 1.336263 0.000000 6.840653 7.490112 5.660652 6.230944 8.291433 8.265398 5.673352 2.174803 2.244087 0.000000 3.085667 6.034881 3.936753 4.242403 4.944401 5.814621 2.369878 2.501368 3.312725 4.374159 0.000000 3.739964 6.772330 5.109612 5.267888 6.325930 7.177452 3.745124 1.444733 2.432647 3.578223 1.533035 0.000000 4.402180 6.763511 2.869189 2.785057 4.048161 4.720072 1.434737 3.090806 4.110285 4.413363 1.520430 2.523364 0.000000 2.721364 4.526323 3.865550 4.869270 5.314234 5.863549 2.865305 3.018049 3.243147 4.644128 1.508598 2.526985 2.523381 0.000000 1.734787 3.973191 4.910934 5.954739 5.839732 6.559938 3.795093 4.069769 4.051223 5.802270 2.540653 3.410956 3.732656 1.393033 0.000000 3.988319 3.978074 3.373677 4.866767 5.690239 5.707658 3.272814 3.220517 3.177187 4.206728 2.528443 3.326853 2.973646 1.393143 2.370866 0.000000 5.674432 6.986880 1.358462 1.355471 2.341668 2.343817 1.334899 5.276107 6.095081 6.133651 3.581651 4.863525 2.384689 3.880457 4.842592 3.875996 0.000000 2.667287 2.689154 5.450624 6.841267 6.605028 7.044026 4.781748 5.032819 4.706138 6.487840 3.826495 4.632499 4.874599 2.437708 1.387177 2.764358 5.619912 0.000000 4.493257 2.698727 4.097107 5.903296 6.473924 6.248971 4.371839 4.355282 3.956667 5.078292 3.813452 4.562979 4.308617 2.432715 2.759550 1.383094 4.799512 2.408332 0.000000 6.025430 7.518691 5.102393 5.365817 7.323854 7.562378 4.708792 1.334743 2.182677 1.310847 3.344634 2.501031 3.344105 3.963536 5.181545 3.857509 5.311734 6.096788 4.993836 0.000000 3.956775 1.728519 5.083705 6.800437 6.879010 6.884801 5.003881 5.136432 4.653412 6.162196 4.306475 5.090305 5.088398 2.797909 2.381460 2.382931 5.582818 1.382650 1.384454 6.002324 0.000000 6.050569 7.223661 2.340096 2.365443 1.351202 1.350992 2.329674 6.628136 7.373898 7.601476 4.639750 6.065230 3.693386 4.735954 5.370597 4.813107 1.527930 5.977281 5.477031 6.787587 6.008827 0.000000 6.226311 6.580431 6.002646 6.863441 8.603879 8.646634 5.900970 2.060332 1.307783 1.346045 4.274103 3.453721 4.721181 4.207366 5.146168 3.772862 6.510831 5.669484 4.429515 2.064529 5.345676 7.876841 0.000000 2.559726 6.479090 4.528443 4.549190 4.723412 5.972550 2.558496 3.373481 4.185459 5.369207 1.092132 2.090050 2.105073 2.132861 2.645372 3.389278 3.888528 4.019676 4.547967 4.268061 4.782016 4.693477 5.246746 0.000000 3.265869 6.670379 5.971338 6.232961 7.002075 7.972928 4.512454 2.053947 2.554844 4.195055 2.159571 1.087467 3.456734 2.785386 3.241252 3.744737 5.715406 4.411309 4.791879 3.297011 5.057390 6.791342 3.770412 2.385112 0.000000 4.398330 7.829998 5.505937 5.231975 6.384592 7.391013 3.990134 2.062651 3.247841 3.928599 2.159069 1.089551 2.711493 3.461253 4.334820 4.276522 5.076502 5.624407 5.572466 2.695999 6.131560 6.300929 4.090666 2.412281 1.751344 0.000000 5.153551 6.704171 2.530481 2.794041 4.624307 4.818918 2.093043 2.864448 3.798387 3.668964 2.184862 2.842183 1.091785 2.833139 4.193142 2.773429 2.538898 5.166638 4.076504 2.773966 5.100512 4.018638 4.127350 3.043391 3.857352 3.117485 0.000000 4.943709 7.822776 3.608832 2.828173 4.209254 5.120697 2.068853 3.406669 4.618325 4.704624 2.148275 2.719517 1.091530 3.457776 4.578078 4.022707 2.887008 5.814422 5.377691 3.494735 6.130009 4.144837 5.194907 2.411341 3.676716 2.451126 1.764051 0.000000 4.867903 4.811935 2.908018 4.362873 5.696028 5.500259 3.213336 2.963308 3.091048 3.509352 2.740079 3.368471 2.714042 2.150370 3.363435 1.082043 3.590081 3.845935 2.113263 3.226791 3.350598 4.755851 3.368660 3.750650 4.029847 4.181059 2.134957 3.703641 0.000000 2.790670 2.841382 6.404904 7.743150 7.219916 7.772742 5.633229 5.941622 5.568040 7.468397 4.688417 5.443478 5.805891 3.412159 2.148277 3.845303 6.494904 1.080968 3.390738 7.072066 2.148422 6.690630 6.580261 4.699324 5.068653 6.398746 6.184697 6.692963 4.926900 0.000000 5.573858 2.857591 4.246270 6.220382 7.007920 6.452694 5.006726 4.894467 4.406329 5.169170 4.669152 5.336513 4.945456 3.405508 3.840189 2.140902 5.194701 3.390529 1.080696 5.311452 2.150356 5.881757 4.579514 5.490307 5.648773 6.316124 4.506634 6.007960 2.426088 4.288529 0.000000 6.439414 8.291278 4.993158 4.840575 6.967241 7.263116 4.530273 2.125598 3.210076 2.134974 3.534893 2.829112 3.157146 4.444555 5.723156 4.442694 5.040115 6.751930 5.682595 1.079000 6.718408 6.545085 3.122177 4.345477 3.767436 2.645705 2.618877 3.010528 3.733156 7.733822 6.009848 0.000000 5.577111 6.395745 2.660369 3.314389 2.001359 2.000637 2.628688 6.745622 7.334281 7.821815 4.655749 6.160072 4.020162 4.439930 4.844259 4.510118 2.185015 5.263960 4.957587 7.070162 5.300988 1.089796 7.916053 4.678731 6.759767 6.550605 4.381379 4.656936 4.667346 5.892743 5.402024 6.984312 0.000000 6.872681 6.534403 6.701893 7.751460 9.471490 9.380743 6.790814 3.099144 2.084705 2.135357 5.201303 4.439726 5.693081 4.913146 5.711359 4.318916 7.341394 6.011229 4.675829 3.106171 5.535299 8.662327 1.078587 6.169534 4.624013 5.127570 5.059706 6.233002 3.982179 6.865876 4.657566 4.134613 8.629854 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2220971 0.1621012 0.1277034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401381 0.000000 6.501239 6.891078 0.000000 6.860416 8.621990 2.182572 0.000000 6.455403 8.386076 3.541702 2.778098 0.000000 7.796977 8.445254 2.709647 2.731345 2.201902 0.000000 4.677738 6.720427 2.256659 2.255488 2.767330 3.519633 0.000000 4.580460 6.510934 5.274188 5.758434 7.233806 7.690436 4.483794 0.000000 4.607049 5.829462 6.099487 6.893154 8.163947 8.566427 5.417450 1.362720 0.000000 6.528226 6.937092 5.680629 6.549838 8.445522 8.355690 5.742991 2.194931 2.260673 0.000000 3.114004 6.085132 4.036044 4.248401 4.991799 5.891012 2.396748 2.517451 3.366818 4.372231 0.000000 3.641662 6.766173 5.158200 5.249886 6.391943 7.231165 3.780895 1.460507 2.462437 3.615883 1.548212 0.000000 4.502841 6.864452 2.858411 2.791890 4.117274 4.745807 1.462341 3.173715 4.273537 4.531125 1.522920 2.524072 0.000000 2.757914 4.568359 4.115772 4.990604 5.373119 6.038140 2.907696 2.935832 3.215814 4.442799 1.517705 2.533401 2.549439 0.000000 1.768296 4.008984 5.302949 6.156763 6.036955 6.919865 3.943998 3.855080 3.774891 5.442737 2.552377 3.347886 3.800337 1.399504 0.000000 4.032005 4.017637 3.578919 5.005556 5.651059 5.790644 3.225920 3.223743 3.342635 4.011865 2.544150 3.387155 2.973099 1.400022 2.381547 0.000000 5.970933 7.336805 1.378460 1.376426 2.365710 2.363623 1.336961 5.377400 6.336010 6.251487 3.621973 4.885790 2.386037 4.011178 5.098295 3.946420 0.000000 2.696053 2.720750 5.936422 7.124187 6.839352 7.503029 4.945927 4.784705 4.380243 6.008363 3.844913 4.571149 4.955128 2.450630 1.391965 2.780690 5.937731 0.000000 4.538178 2.730858 4.431815 6.136354 6.494521 6.456578 4.381668 4.277074 4.000311 4.720106 3.834400 4.595105 4.337834 2.444361 2.771042 1.389994 4.963493 2.423064 0.000000 5.809665 7.112755 4.996422 5.532915 7.437109 7.561170 4.732449 1.343989 2.208354 1.327450 3.325831 2.530223 3.398681 3.772016 4.898815 3.645825 5.331223 5.733762 4.682763 0.000000 3.990867 1.763000 5.544076 7.092710 7.028117 7.274560 5.104086 4.939189 4.460411 5.673374 4.322233 5.063470 5.147056 2.805368 2.385155 2.390261 5.857748 1.388211 1.389229 5.619987 0.000000 6.454637 7.574340 2.359524 2.387461 1.365148 1.365116 2.349258 6.721654 7.575667 7.658721 4.707052 6.126047 3.725996 4.860340 5.671248 4.818475 1.538816 6.339532 5.574857 6.787844 6.277251 0.000000 5.837361 6.127685 6.263514 7.248613 8.793234 8.888328 6.041483 2.096605 1.321016 1.362171 4.312077 3.498541 4.896747 4.090984 4.791671 3.783910 6.750320 5.204633 4.270745 2.099320 4.953927 8.049454 0.000000 2.634119 6.537679 4.621946 4.491107 4.758716 6.043405 2.586626 3.393937 4.186778 5.391963 1.091916 2.115707 2.107169 2.138358 2.681155 3.386060 3.909253 4.057671 4.558477 4.302941 4.803587 4.766353 5.258233 0.000000 3.092955 6.736133 6.084814 6.188484 7.033263 8.049300 4.541196 2.057617 2.543232 4.223295 2.172796 1.087869 3.448140 2.845104 3.197918 3.890783 5.747882 4.386340 4.917890 3.329369 5.103193 6.864707 3.785731 2.367774 0.000000 4.417324 7.828801 5.400209 5.081608 6.450854 7.350396 3.998313 2.076810 3.268477 3.991982 2.178490 1.090731 2.651958 3.471345 4.333351 4.283332 5.004403 5.610737 5.566709 2.754904 6.110227 6.309791 4.143144 2.509084 1.766493 0.000000 5.230281 6.797732 2.463337 2.874025 4.678042 4.815256 2.089361 2.976740 4.049542 3.814209 2.196497 2.853108 1.089059 2.862881 4.245847 2.790916 2.533105 5.233300 4.115076 2.803674 5.155363 4.012071 4.386330 3.050347 3.884820 3.019881 0.000000 5.020293 7.915517 3.498905 2.703609 4.260829 5.069191 2.079700 3.556844 4.811286 4.969173 2.154460 2.736392 1.089987 3.480959 4.630371 4.033768 2.809042 5.879505 5.410148 3.708711 6.180639 4.130468 5.451939 2.408825 3.645595 2.414190 1.775755 0.000000 4.905543 4.856637 2.889670 4.409071 5.531858 5.388947 3.046501 3.121171 3.494053 3.525311 2.746323 3.477612 2.654648 2.150863 3.370807 1.082164 3.501026 3.862593 2.125841 3.140411 3.362572 4.580714 3.666904 3.724849 4.222813 4.191173 2.106913 3.677197 0.000000 2.812204 2.867325 6.938928 8.056290 7.531061 8.327234 5.838260 5.646566 5.141883 6.929993 4.706605 5.355293 5.899709 3.425801 2.154862 3.862006 6.861484 1.081338 3.405508 6.680282 2.156157 7.139501 6.016620 4.747342 4.994721 6.379174 6.257760 6.768399 4.943912 0.000000 5.620064 2.878248 4.527300 6.458873 6.972318 6.592605 4.978876 4.873624 4.561347 4.849404 4.695565 5.395541 4.967185 3.420913 3.853054 2.152119 5.317655 3.403792 1.082027 5.022996 2.154206 5.903155 4.528401 5.499237 5.810789 6.314782 4.544079 6.038843 2.449399 4.301007 0.000000 6.309891 7.865955 4.637402 4.868796 7.038305 7.105030 4.477654 2.130997 3.235717 2.152865 3.489212 2.857484 3.126408 4.222967 5.472668 4.126637 4.912275 6.417441 5.289871 1.078456 6.316810 6.432597 3.156378 4.400672 3.814725 2.726074 2.460235 3.205028 3.443654 7.396412 5.596719 0.000000 6.091618 6.728529 2.675950 3.334678 2.015698 2.015542 2.640414 6.799709 7.484655 7.743067 4.749852 6.248761 4.049328 4.572276 5.202586 4.456736 2.189273 5.676260 4.988445 6.976390 5.561420 1.089479 7.979853 4.816638 6.892254 6.607368 4.331583 4.662354 4.403336 6.420225 5.313450 6.781843 0.000000 6.423358 6.024530 7.058440 8.207351 9.679457 9.693228 6.954751 3.136759 2.099848 2.153607 5.246527 4.484399 5.890739 4.815738 5.332986 4.387453 7.638600 5.498099 4.562944 3.141142 5.124361 8.878093 1.078766 6.169298 4.635073 5.175875 5.359901 6.500684 4.360974 6.217036 4.685417 4.169428 8.724216 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397582 0.1470728 0.1235771 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2337.5039700092 34 34 34 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 -0.0417760347 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 611 A 588 A 588 950 611 94 94 2344.1760466027 34 34 34 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 -0.0426184329 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 611 A 588 A 588 950 611 94 94 2338.9018424355 34 34 34 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 -0.0421504204 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 611 A 588 A 588 950 611 94 94 2340.0929293116 34 34 34 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 -0.0422865396 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 611 A 588 A 588 950 611 94 94 2342.6029295191 34 34 34 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 -0.0425630546 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 611 A 588 A 588 950 611 94 94 2342.0924860025 34 34 34 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 -0.0425437474 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 611 A 588 A 588 950 611 94 94 2341.2305613462 34 34 34 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 -0.0425051741 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 611 A 588 A 588 950 611 94 94 2341.1350318737 34 34 34 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 -0.0425160229 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 611 A 588 A 588 950 611 94 94 2341.0167055194 34 34 34 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 -0.0425259987 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 611 A 588 A 588 950 611 94 94 2341.1422363266 34 34 34 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 -0.0425414643 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 611 A 588 A 588 950 611 94 94 2341.1245195627 34 34 34 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 -0.0425362919 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 611 A 588 A 588 950 611 94 94 2341.1534195532 34 34 34 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 -0.0425397238 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.23942836816 -2061.40412632782 -0.164697959665 -2061.65041152050 -0.246285192671 -2061.66241188930 -0.012000368803 -2061.66946346610 -0.007051576803 -2061.66983547648 -0.000372010376 -2061.66987944069 -0.000043964211 -2061.66988173641 -0.000002295717 -2061.66988202988 -0.000000293471 -2061.66988207671 -0.000000046830 -2061.66988207840 -0.000000001691 -2061.66988207856 -0.000000000167 -2061.66988207891 -0.000000000349 -2061.66988207873 0.000000000179 -2061.66988207860 0.000000000137 -2061.66988208 15 2.056124130635e+03 -9.589082835868e+03 3.109804916826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 1.14852247e-01 6.18652670e-01 1.37314286e+00 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000044673 -0.000118231 -0.015223079 -0.007715914 0.012118564 0.005931085 -0.006147044 0.002206859 0.012751964 0.009537317 -0.011087156 0.002351588 0.006718583 -0.001637240 -0.009984742 0.008109283 0.002005903 0.008819701 0.002020783 0.008481792 -0.006892688 0.008610644 -0.002875235 -0.007833256 -0.014147348 0.009847543 -0.005335950 -0.000510815 -0.007309773 0.013544379 0.002051442 0.000511564 -0.002741029 0.001155245 -0.001950044 -0.009521736 -0.005088654 -0.012916804 0.001504308 0.001394228 -0.000976344 0.000139380 -0.000485587 0.000881712 0.006593798 0.001773621 -0.002667123 0.004742416 -0.004018481 0.002715558 -0.006361911 -0.002259993 0.003543530 -0.003283857 0.000283633 -0.000253047 0.004909636 0.014173466 -0.006102825 -0.003597274 0.003825637 -0.006286413 -0.002933761 -0.007895192 0.005759859 -0.001099262 -0.013385507 0.001551481 0.012135499 0.000524331 0.000711097 0.000806983 -0.001302445 0.000914841 0.000079930 0.001272421 -0.001171232 0.000834835 0.001685011 0.002828389 0.000340646 0.001389229 0.000873027 -0.000304788 0.000713618 -0.000927293 -0.000783265 -0.000269308 0.000235025 -0.000285763 -0.000443246 0.000559112 0.001080326 0.000267635 0.000942540 -0.000876297 -0.001428763 -0.000546702 0.000238866 -0.000452505 0.000137065 0.000253318 0.015223079 0.005680946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67465048676 -2061.67466028460 -0.000009797841 -2061.67466032194 -0.000000037342 -2061.67466038089 -0.000000058947 -2061.67466038786 -0.000000006979 -2061.67466038947 -0.000000001606 -2061.67466038943 0.000000000043 -2061.67466038947 -0.000000000045 -2061.67466038929 0.000000000180 -2061.67466039 9 2.055409973760e+03 -9.547792859909e+03 3.089587816175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT103241.500S Wed Aug 25 11:38:20 2021 3.09373129e-01 7.04794802e-01 1.09578869e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6746604 6.109E-9 5.91E-6 -15.2786535,10.8006338,4.4780197,-4.8735059,0.1248007,8.997539 C01 [X(C13H11Cl2F4N3O1)] 0.340308 -0.7673966 -1.0433088 0.000003634 0.000005735 0.000000331 0.000002768 -0.000002128 0.000003007 0.000001600 0.000000012 0.000004637 -0.000002135 0.000002080 0.000002070 -0.000001611 -0.000000733 0.000010288 -0.000003690 -0.000005940 0.000000393 0.000018573 0.000009301 0.000011655 0.000008815 0.000003905 -0.000008370 -0.000004585 0.000001132 0.000003366 -0.000005166 0.000002734 -0.000004103 0.000005553 0.000003016 0.000001745 -0.000011361 0.000001960 0.000008095 -0.000017304 -0.000003913 0.000001047 -0.000005827 0.000004661 -0.000006419 0.000007706 -0.000005987 0.000001003 0.000002201 0.000001085 0.000005243 -0.000013722 -0.000017891 -0.000014533 -0.000001946 0.000004341 0.000009439 0.000004833 -0.000006100 0.000001523 0.000000385 -0.000004309 -0.000008792 -0.000003613 0.000007043 -0.000001612 0.000015677 0.000007030 0.000001914 0.000003462 -0.000005147 -0.000010318 0.000001149 0.000003678 -0.000002494 -0.000000514 -0.000000059 -0.000005266 -0.000000365 0.000001079 -0.000006222 -0.000002702 -0.000003415 0.000001731 0.000000868 0.000000554 -0.000001469 0.000000822 -0.000001231 -0.000000174 0.000002263 0.000002832 0.000001561 0.000000041 -0.000001782 0.000002343 -0.000002445 -0.000001803 -0.000002241 -0.000000977 -0.000001907 0.000004567 -0.000002386 0.000000164 -0.000003945 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization tetraconazole CONF624 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF624 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/water/CONF624/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7683 1.763 1.3785 1.3764 1.3651 1.3651 1.4623 1.337 1.3627 1.4605 1.344 1.321 1.3274 1.3622 1.5482 1.5229 1.5177 1.0919 1.0879 1.0907 1.0891 1.09 1.3995 1.4 1.392 1.39 1.0822 1.5388 1.3882 1.0813 1.3892 1.082 1.0785 1.0895 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8698 121.3935 109.3473 128.8508 102.7349 102.61 110.5422 111.4393 105.2088 113.9554 106.213 108.9598 113.5585 106.7773 108.1102 109.7924 110.0728 108.3558 106.7907 109.0753 108.2559 113.4355 109.9791 109.1596 122.0231 121.3227 116.5749 120.615 116.6005 122.7798 122.3528 119.5647 118.0794 104.7935 112.4052 107.8336 112.4455 109.8363 109.3536 118.1666 120.6922 121.1407 118.6436 120.5456 120.8105 110.4948 122.8338 126.6631 118.9213 119.599 121.4797 107.5068 108.9589 109.8991 108.8184 109.8884 111.6674 114.8085 121.7681 123.4223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 160.9845 38.0347 -80.6338 -62.7525 55.2255 177.5177 -173.8559 -0.5763 93.2795 -27.8706 -144.2723 -78.5697 160.2803 43.8786 0.7177 179.7334 173.3482 -7.6361 0.2657 -179.3581 -0.5144 -179.4834 0.1451 179.7618 76.9384 -163.6169 -44.4186 -50.8667 68.578 -172.2237 -168.8025 -49.3578 69.8405 174.4232 -65.3879 57.1737 -59.1628 61.0261 -176.4123 60.8004 -179.0108 -56.4491 -85.625 91.0256 148.4317 -34.9177 30.0276 -153.3218 -1.7729 177.4161 -178.5738 0.6152 -177.2775 2.0686 -0.4525 178.8936 178.8427 -0.889 -0.3768 179.8916 0.0622 179.8855 -179.2932 0.5302 174.5703 57.6272 -63.8471 60.9173 -56.0257 -177.5 -62.9247 -179.8678 58.658 -179.9444 -0.0494 -0.2139 179.681 -179.9049 0.2008 0.2722 -179.6221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00299 0.00361 0.00394 0.00509 0.00604 0.00850 0.00900 0.01381 0.01659 0.01726 0.02012 0.02178 0.02448 0.02486 0.02687 0.02887 0.03052 0.03687 0.04145 0.04495 0.04582 0.04959 0.05102 0.05456 0.05750 0.05870 0.06847 0.07064 0.07255 0.08429 0.09141 0.09986 0.10295 0.11186 0.11316 0.11802 0.11990 0.12246 0.12489 0.13981 0.14747 0.14938 0.15351 0.16588 0.17822 0.18277 0.18480 0.19329 0.19687 0.19869 0.20417 0.21634 0.21718 0.22438 0.22750 0.23098 0.24273 0.24506 0.24662 0.25178 0.25282 0.25698 0.27601 0.28223 0.29753 0.30722 0.32010 0.32781 0.33214 0.34008 0.34148 0.34240 0.34456 0.34857 0.35026 0.35154 0.35550 0.36287 0.36443 0.37110 0.37418 0.37474 0.37675 0.38680 0.39980 0.41930 0.42831 0.43067 0.44233 0.46497 0.48616 0.48925 0.50601 0.51576 0.54956 Angle between quadratic step and forces= 72.24 degrees. 1 2 0.00048282 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34159 3.33159 2.60491 2.60107 2.57976 2.57969 2.76342 2.52649 2.57517 2.75996 2.53977 2.49636 2.50852 2.57413 2.92570 2.87790 2.86805 2.06342 2.05577 2.06118 2.05802 2.05978 2.64468 2.64566 2.63043 2.62671 2.04499 2.90794 2.62334 2.04343 2.62526 2.04474 2.03799 2.05882 2.03857 2.03976 2.11872 1.90847 2.24887 1.79306 1.79088 1.92932 1.94498 1.83624 1.98890 1.85377 1.90171 1.98197 1.86362 1.88688 1.91624 1.92113 1.89117 1.86385 1.90372 1.88942 1.97982 1.91950 1.90519 2.12970 2.11748 2.03462 2.10513 2.03506 2.14291 2.13546 2.08680 2.06087 1.82899 1.96184 1.88205 1.96254 1.91701 1.90858 2.06240 2.10648 2.11430 2.07072 2.10392 2.10854 1.92850 2.14385 2.21069 2.07557 2.08740 2.12022 1.87635 1.90169 1.91810 1.89924 1.91791 1.94896 2.00379 2.12525 2.15413 2.80971 0.66383 -1.40733 -1.09524 0.96387 3.09827 -3.03436 -0.01006 1.62803 -0.48643 -2.51803 -1.37130 2.79742 0.76583 0.01253 3.13694 3.02550 -0.13327 0.00464 -3.13039 -0.00898 -3.13258 0.00253 3.13744 1.34283 -2.85565 -0.77525 -0.88779 1.19691 -3.00587 -2.94616 -0.86146 1.21895 3.04426 -1.14123 0.99787 -1.03259 1.06511 -3.07897 1.06117 -3.12433 -0.98522 -1.49444 1.58870 2.59062 -0.60943 0.52408 -2.67597 -0.03094 3.09649 -3.11670 0.01074 -3.09408 0.03610 -0.00790 3.12228 3.12139 -0.01552 -0.00658 3.13970 0.00109 3.13960 -3.12926 0.00925 3.04683 1.00579 -1.11434 1.06321 -0.97783 -3.09796 -1.09824 -3.13928 1.02377 -3.14062 -0.00086 -0.00373 3.13603 -3.13993 0.00350 0.00475 -3.13500 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 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 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00033 0.00032 0.00034 -0.00012 -0.00011 -0.00009 -0.00019 0.00002 -0.00002 -0.00009 -0.00006 -0.00028 -0.00034 -0.00031 -0.00004 -0.00002 0.00019 0.00021 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00000 -0.00047 -0.00040 -0.00044 -0.00046 -0.00038 -0.00043 -0.00045 -0.00038 -0.00043 -0.00010 -0.00010 -0.00008 -0.00013 -0.00013 -0.00011 -0.00010 -0.00010 -0.00008 0.00030 0.00033 0.00034 0.00036 0.00029 0.00032 -0.00008 -0.00004 -0.00010 -0.00006 0.00001 0.00003 0.00004 0.00005 0.00008 0.00006 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00033 0.00032 0.00034 -0.00012 -0.00011 -0.00009 -0.00019 0.00002 -0.00002 -0.00009 -0.00006 -0.00028 -0.00034 -0.00031 -0.00004 -0.00002 0.00019 0.00021 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00000 -0.00047 -0.00040 -0.00044 -0.00046 -0.00038 -0.00043 -0.00045 -0.00038 -0.00043 -0.00010 -0.00010 -0.00008 -0.00013 -0.00013 -0.00011 -0.00010 -0.00010 -0.00008 0.00030 0.00033 0.00034 0.00036 0.00029 0.00032 -0.00008 -0.00004 -0.00010 -0.00006 0.00001 0.00003 0.00004 0.00005 0.00008 0.00006 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 3.34159 3.33157 2.60495 2.60105 2.57973 2.57968 2.76348 2.52644 2.57517 2.75992 2.53977 2.49635 2.50852 2.57412 2.92571 2.87787 2.86804 2.06343 2.05578 2.06119 2.05803 2.05978 2.64466 2.64567 2.63045 2.62670 2.04499 2.90799 2.62333 2.04343 2.62528 2.04474 2.03799 2.05882 2.03857 2.03976 2.11873 1.90847 2.24888 1.79306 1.79088 1.92930 1.94497 1.83624 1.98891 1.85379 1.90171 1.98198 1.86365 1.88687 1.91627 1.92110 1.89113 1.86386 1.90371 1.88940 1.97984 1.91951 1.90520 2.12968 2.11749 2.03463 2.10512 2.03507 2.14291 2.13545 2.08681 2.06087 1.82899 1.96184 1.88200 1.96256 1.91700 1.90861 2.06240 2.10646 2.11432 2.07073 2.10392 2.10853 1.92850 2.14387 2.21067 2.07558 2.08740 2.12021 1.87635 1.90170 1.91811 1.89923 1.91792 1.94895 2.00379 2.12524 2.15413 2.81004 0.66415 -1.40699 -1.09536 0.96375 3.09818 -3.03455 -0.01004 1.62801 -0.48652 -2.51808 -1.37158 2.79707 0.76551 0.01249 3.13692 3.02569 -0.13306 0.00465 -3.13041 -0.00894 -3.13256 0.00250 3.13743 1.34236 -2.85605 -0.77569 -0.88825 1.19653 -3.00630 -2.94661 -0.86184 1.21852 3.04416 -1.14133 0.99779 -1.03271 1.06498 -3.07908 1.06107 -3.12442 -0.98530 -1.49414 1.58902 2.59096 -0.60907 0.52437 -2.67565 -0.03102 3.09645 -3.11680 0.01067 -3.09406 0.03613 -0.00786 3.12233 3.12148 -0.01546 -0.00653 3.13972 0.00109 3.13960 -3.12926 0.00924 3.04683 1.00579 -1.11433 1.06325 -0.97779 -3.09791 -1.09824 -3.13928 1.02378 -3.14063 -0.00086 -0.00371 3.13605 -3.13996 0.00348 0.00473 -3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001703 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.086474e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7683 1.763 1.3785 1.3764 1.3651 1.3651 1.4623 1.337 1.3627 1.4605 1.344 1.321 1.3274 1.3622 1.5482 1.5229 1.5177 1.0919 1.0879 1.0907 1.0891 1.09 1.3995 1.4 1.392 1.39 1.0822 1.5388 1.3882 1.0813 1.3892 1.082 1.0785 1.0895 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8698 121.3935 109.3473 128.8508 102.7349 102.61 110.5422 111.4393 105.2088 113.9554 106.213 108.9598 113.5585 106.7773 108.1102 109.7924 110.0728 108.3558 106.7907 109.0753 108.2559 113.4355 109.9791 109.1596 122.0231 121.3227 116.5749 120.615 116.6005 122.7798 122.3528 119.5647 118.0794 104.7935 112.4052 107.8336 112.4455 109.8363 109.3536 118.1666 120.6922 121.1407 118.6436 120.5456 120.8105 110.4948 122.8338 126.6631 118.9213 119.599 121.4797 107.5068 108.9589 109.8991 108.8184 109.8884 111.6674 114.8085 121.7681 123.4223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 160.9845 38.0347 -80.6338 -62.7525 55.2255 177.5177 -173.8559 -0.5763 93.2795 -27.8706 -144.2723 -78.5697 160.2803 43.8786 0.7177 179.7334 173.3482 -7.6361 0.2657 -179.3581 -0.5144 -179.4834 0.1451 179.7618 76.9384 -163.6169 -44.4186 -50.8667 68.578 -172.2237 -168.8025 -49.3578 69.8405 174.4232 -65.3879 57.1737 -59.1628 61.0261 -176.4123 60.8004 -179.0108 -56.4491 -85.625 91.0256 148.4317 -34.9177 30.0276 -153.3218 -1.7729 177.4161 -178.5738 0.6152 -177.2775 2.0686 -0.4525 178.8936 178.8427 -0.889 -0.3768 179.8916 0.0622 179.8855 -179.2932 0.5302 174.5703 57.6272 -63.8471 60.9173 -56.0257 -177.5 -62.9247 -179.8678 58.658 -179.9444 -0.0494 -0.2139 179.681 -179.9049 0.2008 0.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2341.1534195532 34 34 34 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 -0.0425397238 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.401381 0.000000 6.501239 6.891078 0.000000 6.860416 8.621990 2.182572 0.000000 6.455403 8.386076 3.541702 2.778098 0.000000 7.796977 8.445254 2.709647 2.731345 2.201902 0.000000 4.677738 6.720427 2.256659 2.255488 2.767330 3.519633 0.000000 4.580460 6.510934 5.274188 5.758434 7.233806 7.690436 4.483794 0.000000 4.607049 5.829462 6.099487 6.893154 8.163947 8.566427 5.417450 1.362720 0.000000 6.528226 6.937092 5.680629 6.549838 8.445522 8.355690 5.742991 2.194931 2.260673 0.000000 3.114004 6.085132 4.036044 4.248401 4.991799 5.891012 2.396748 2.517451 3.366818 4.372231 0.000000 3.641662 6.766173 5.158200 5.249886 6.391943 7.231165 3.780895 1.460507 2.462437 3.615883 1.548212 0.000000 4.502841 6.864452 2.858411 2.791890 4.117274 4.745807 1.462341 3.173715 4.273537 4.531125 1.522920 2.524072 0.000000 2.757914 4.568359 4.115772 4.990604 5.373119 6.038140 2.907696 2.935832 3.215814 4.442799 1.517705 2.533401 2.549439 0.000000 1.768296 4.008984 5.302949 6.156763 6.036955 6.919865 3.943998 3.855080 3.774891 5.442737 2.552377 3.347886 3.800337 1.399504 0.000000 4.032005 4.017637 3.578919 5.005556 5.651059 5.790644 3.225920 3.223743 3.342635 4.011865 2.544150 3.387155 2.973099 1.400022 2.381547 0.000000 5.970933 7.336805 1.378460 1.376426 2.365710 2.363623 1.336961 5.377400 6.336010 6.251487 3.621973 4.885790 2.386037 4.011178 5.098295 3.946420 0.000000 2.696053 2.720750 5.936422 7.124187 6.839352 7.503029 4.945927 4.784705 4.380243 6.008363 3.844913 4.571149 4.955128 2.450630 1.391965 2.780690 5.937731 0.000000 4.538178 2.730858 4.431815 6.136354 6.494521 6.456578 4.381668 4.277074 4.000311 4.720106 3.834400 4.595105 4.337834 2.444361 2.771042 1.389994 4.963493 2.423064 0.000000 5.809665 7.112755 4.996422 5.532915 7.437109 7.561170 4.732449 1.343989 2.208354 1.327450 3.325831 2.530223 3.398681 3.772016 4.898815 3.645825 5.331223 5.733762 4.682763 0.000000 3.990867 1.763000 5.544076 7.092710 7.028117 7.274560 5.104086 4.939189 4.460411 5.673374 4.322233 5.063470 5.147056 2.805368 2.385155 2.390261 5.857748 1.388211 1.389229 5.619987 0.000000 6.454637 7.574340 2.359524 2.387461 1.365148 1.365116 2.349258 6.721654 7.575667 7.658721 4.707052 6.126047 3.725996 4.860340 5.671248 4.818475 1.538816 6.339532 5.574857 6.787844 6.277251 0.000000 5.837361 6.127685 6.263514 7.248613 8.793234 8.888328 6.041483 2.096605 1.321016 1.362171 4.312077 3.498541 4.896747 4.090984 4.791671 3.783910 6.750320 5.204633 4.270745 2.099320 4.953927 8.049454 0.000000 2.634119 6.537679 4.621946 4.491107 4.758716 6.043405 2.586626 3.393937 4.186778 5.391963 1.091916 2.115707 2.107169 2.138358 2.681155 3.386060 3.909253 4.057671 4.558477 4.302941 4.803587 4.766353 5.258233 0.000000 3.092955 6.736133 6.084814 6.188484 7.033263 8.049300 4.541196 2.057617 2.543232 4.223295 2.172796 1.087869 3.448140 2.845104 3.197918 3.890783 5.747882 4.386340 4.917890 3.329369 5.103193 6.864707 3.785731 2.367774 0.000000 4.417324 7.828801 5.400209 5.081608 6.450854 7.350396 3.998313 2.076810 3.268477 3.991982 2.178490 1.090731 2.651958 3.471345 4.333351 4.283332 5.004403 5.610737 5.566709 2.754904 6.110227 6.309791 4.143144 2.509084 1.766493 0.000000 5.230281 6.797732 2.463337 2.874025 4.678042 4.815256 2.089361 2.976740 4.049542 3.814209 2.196497 2.853108 1.089059 2.862881 4.245847 2.790916 2.533105 5.233300 4.115076 2.803674 5.155363 4.012071 4.386330 3.050347 3.884820 3.019881 0.000000 5.020293 7.915517 3.498905 2.703609 4.260829 5.069191 2.079700 3.556844 4.811286 4.969173 2.154460 2.736392 1.089987 3.480959 4.630371 4.033768 2.809042 5.879505 5.410148 3.708711 6.180639 4.130468 5.451939 2.408825 3.645595 2.414190 1.775755 0.000000 4.905543 4.856637 2.889670 4.409071 5.531858 5.388947 3.046501 3.121171 3.494053 3.525311 2.746323 3.477612 2.654648 2.150863 3.370807 1.082164 3.501026 3.862593 2.125841 3.140411 3.362572 4.580714 3.666904 3.724849 4.222813 4.191173 2.106913 3.677197 0.000000 2.812204 2.867325 6.938928 8.056290 7.531061 8.327234 5.838260 5.646566 5.141883 6.929993 4.706605 5.355293 5.899709 3.425801 2.154862 3.862006 6.861484 1.081338 3.405508 6.680282 2.156157 7.139501 6.016620 4.747342 4.994721 6.379174 6.257760 6.768399 4.943912 0.000000 5.620064 2.878248 4.527300 6.458873 6.972318 6.592605 4.978876 4.873624 4.561347 4.849404 4.695565 5.395541 4.967185 3.420913 3.853054 2.152119 5.317655 3.403792 1.082027 5.022996 2.154206 5.903155 4.528401 5.499237 5.810789 6.314782 4.544079 6.038843 2.449399 4.301007 0.000000 6.309891 7.865955 4.637402 4.868796 7.038305 7.105030 4.477654 2.130997 3.235717 2.152865 3.489212 2.857484 3.126408 4.222967 5.472668 4.126637 4.912275 6.417441 5.289871 1.078456 6.316810 6.432597 3.156378 4.400672 3.814725 2.726074 2.460235 3.205028 3.443654 7.396412 5.596719 0.000000 6.091618 6.728529 2.675950 3.334678 2.015698 2.015542 2.640414 6.799709 7.484655 7.743067 4.749852 6.248761 4.049328 4.572276 5.202586 4.456736 2.189273 5.676260 4.988445 6.976390 5.561420 1.089479 7.979853 4.816638 6.892254 6.607368 4.331583 4.662354 4.403336 6.420225 5.313450 6.781843 0.000000 6.423358 6.024530 7.058440 8.207351 9.679457 9.693228 6.954751 3.136759 2.099848 2.153607 5.246527 4.484399 5.890739 4.815738 5.332986 4.387453 7.638600 5.498099 4.562944 3.141142 5.124361 8.878093 1.078766 6.169298 4.635073 5.175875 5.359901 6.500684 4.360974 6.217036 4.685417 4.169428 8.724216 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397582 0.1470728 0.1235771 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67466038939 -2061.67466038941 -0.000000000015 -2061.67466039 2 2.055409973088e+03 -9.547792857440e+03 3.089587814377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.20D+02 5.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.42D+01 9.00D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 4.56D-01 4.82D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.74D-03 3.98D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 8.07D-06 1.93D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.42D-08 7.44D-06. 55 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.18D-11 4.37D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.30D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.142 46.857 259.737 10.070 3.835 306.623 275.015 55.737 271.496 8.309 1.038 341.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80945.200S Wed Aug 25 12:34:47 2021 3.09373086e-01 7.04794712e-01 1.09578848e+00 2.60141884e+02 4.68567618e+01 2.59736528e+02 1.00701723e+01 3.83502305e+00 3.06623036e+02 -11.9558 -7.2738 -0.0024 -0.0022 -0.0014 7.0692 15.3625 19.9327 25.0804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0371 19.8253 24.6428 30.4208 40.4811 64.8121 68.2613 93.3218 101.3313 119.6373 147.4969 166.4136 172.2917 194.8448 207.0142 239.6535 257.4434 296.3808 328.6847 365.2671 366.6379 390.8856 398.0613 404.0466 435.2047 460.4680 507.1044 523.6226 556.3112 573.3367 588.2789 608.1105 631.6713 658.1110 686.7379 691.1346 723.2996 750.3902 775.5589 813.3784 824.9179 841.5273 880.8208 888.6180 906.9860 913.1301 918.2660 961.9887 974.6751 988.3328 1003.7121 1026.2116 1034.8763 1051.7870 1057.5935 1089.0181 1105.3837 1119.0068 1129.3162 1157.3131 1179.7005 1204.6093 1231.0674 1240.9365 1261.2448 1274.3649 1281.2197 1296.1963 1302.6528 1321.1274 1330.2678 1358.5927 1378.5768 1392.9131 1407.6623 1414.2739 1422.3290 1458.3999 1464.9952 1488.7640 1502.5343 1527.5380 1537.6513 1596.3788 1623.4367 3077.1953 3086.9853 3092.3919 3144.6827 3145.0617 3150.6246 3200.4460 3213.4108 3214.3951 3261.7217 3268.9783 11.1729 11.7051 11.5102 9.7834 9.8252 6.7343 12.2709 6.6250 7.7937 8.7844 12.7440 5.4268 6.6224 7.6550 10.3124 12.8860 5.4926 5.9446 6.4756 7.7561 4.2221 4.3322 5.7616 8.8301 4.1547 3.5687 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-0.000005269 -0.000000364 0.000001077 -0.000006224 -0.000002702 -0.000003414 0.000001728 0.000000868 0.000000555 -0.000001468 0.000000822 -0.000001229 -0.000000176 0.000002263 0.000002831 0.000001561 0.000000042 -0.000001781 0.000002342 -0.000002446 -0.000001802 -0.000002241 -0.000000977 -0.000001907 0.000004566 -0.000002387 0.000000164 -0.000003944 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF624/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 tetraconazole CONF624 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2341.1534195532 34 34 34 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 -0.0425397238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.401381 0.000000 6.501239 6.891078 0.000000 6.860416 8.621990 2.182572 0.000000 6.455403 8.386076 3.541702 2.778098 0.000000 7.796977 8.445254 2.709647 2.731345 2.201902 0.000000 4.677738 6.720427 2.256659 2.255488 2.767330 3.519633 0.000000 4.580460 6.510934 5.274188 5.758434 7.233806 7.690436 4.483794 0.000000 4.607049 5.829462 6.099487 6.893154 8.163947 8.566427 5.417450 1.362720 0.000000 6.528226 6.937092 5.680629 6.549838 8.445522 8.355690 5.742991 2.194931 2.260673 0.000000 3.114004 6.085132 4.036044 4.248401 4.991799 5.891012 2.396748 2.517451 3.366818 4.372231 0.000000 3.641662 6.766173 5.158200 5.249886 6.391943 7.231165 3.780895 1.460507 2.462437 3.615883 1.548212 0.000000 4.502841 6.864452 2.858411 2.791890 4.117274 4.745807 1.462341 3.173715 4.273537 4.531125 1.522920 2.524072 0.000000 2.757914 4.568359 4.115772 4.990604 5.373119 6.038140 2.907696 2.935832 3.215814 4.442799 1.517705 2.533401 2.549439 0.000000 1.768296 4.008984 5.302949 6.156763 6.036955 6.919865 3.943998 3.855080 3.774891 5.442737 2.552377 3.347886 3.800337 1.399504 0.000000 4.032005 4.017637 3.578919 5.005556 5.651059 5.790644 3.225920 3.223743 3.342635 4.011865 2.544150 3.387155 2.973099 1.400022 2.381547 0.000000 5.970933 7.336805 1.378460 1.376426 2.365710 2.363623 1.336961 5.377400 6.336010 6.251487 3.621973 4.885790 2.386037 4.011178 5.098295 3.946420 0.000000 2.696053 2.720750 5.936422 7.124187 6.839352 7.503029 4.945927 4.784705 4.380243 6.008363 3.844913 4.571149 4.955128 2.450630 1.391965 2.780690 5.937731 0.000000 4.538178 2.730858 4.431815 6.136354 6.494521 6.456578 4.381668 4.277074 4.000311 4.720106 3.834400 4.595105 4.337834 2.444361 2.771042 1.389994 4.963493 2.423064 0.000000 5.809665 7.112755 4.996422 5.532915 7.437109 7.561170 4.732449 1.343989 2.208354 1.327450 3.325831 2.530223 3.398681 3.772016 4.898815 3.645825 5.331223 5.733762 4.682763 0.000000 3.990867 1.763000 5.544076 7.092710 7.028117 7.274560 5.104086 4.939189 4.460411 5.673374 4.322233 5.063470 5.147056 2.805368 2.385155 2.390261 5.857748 1.388211 1.389229 5.619987 0.000000 6.454637 7.574340 2.359524 2.387461 1.365148 1.365116 2.349258 6.721654 7.575667 7.658721 4.707052 6.126047 3.725996 4.860340 5.671248 4.818475 1.538816 6.339532 5.574857 6.787844 6.277251 0.000000 5.837361 6.127685 6.263514 7.248613 8.793234 8.888328 6.041483 2.096605 1.321016 1.362171 4.312077 3.498541 4.896747 4.090984 4.791671 3.783910 6.750320 5.204633 4.270745 2.099320 4.953927 8.049454 0.000000 2.634119 6.537679 4.621946 4.491107 4.758716 6.043405 2.586626 3.393937 4.186778 5.391963 1.091916 2.115707 2.107169 2.138358 2.681155 3.386060 3.909253 4.057671 4.558477 4.302941 4.803587 4.766353 5.258233 0.000000 3.092955 6.736133 6.084814 6.188484 7.033263 8.049300 4.541196 2.057617 2.543232 4.223295 2.172796 1.087869 3.448140 2.845104 3.197918 3.890783 5.747882 4.386340 4.917890 3.329369 5.103193 6.864707 3.785731 2.367774 0.000000 4.417324 7.828801 5.400209 5.081608 6.450854 7.350396 3.998313 2.076810 3.268477 3.991982 2.178490 1.090731 2.651958 3.471345 4.333351 4.283332 5.004403 5.610737 5.566709 2.754904 6.110227 6.309791 4.143144 2.509084 1.766493 0.000000 5.230281 6.797732 2.463337 2.874025 4.678042 4.815256 2.089361 2.976740 4.049542 3.814209 2.196497 2.853108 1.089059 2.862881 4.245847 2.790916 2.533105 5.233300 4.115076 2.803674 5.155363 4.012071 4.386330 3.050347 3.884820 3.019881 0.000000 5.020293 7.915517 3.498905 2.703609 4.260829 5.069191 2.079700 3.556844 4.811286 4.969173 2.154460 2.736392 1.089987 3.480959 4.630371 4.033768 2.809042 5.879505 5.410148 3.708711 6.180639 4.130468 5.451939 2.408825 3.645595 2.414190 1.775755 0.000000 4.905543 4.856637 2.889670 4.409071 5.531858 5.388947 3.046501 3.121171 3.494053 3.525311 2.746323 3.477612 2.654648 2.150863 3.370807 1.082164 3.501026 3.862593 2.125841 3.140411 3.362572 4.580714 3.666904 3.724849 4.222813 4.191173 2.106913 3.677197 0.000000 2.812204 2.867325 6.938928 8.056290 7.531061 8.327234 5.838260 5.646566 5.141883 6.929993 4.706605 5.355293 5.899709 3.425801 2.154862 3.862006 6.861484 1.081338 3.405508 6.680282 2.156157 7.139501 6.016620 4.747342 4.994721 6.379174 6.257760 6.768399 4.943912 0.000000 5.620064 2.878248 4.527300 6.458873 6.972318 6.592605 4.978876 4.873624 4.561347 4.849404 4.695565 5.395541 4.967185 3.420913 3.853054 2.152119 5.317655 3.403792 1.082027 5.022996 2.154206 5.903155 4.528401 5.499237 5.810789 6.314782 4.544079 6.038843 2.449399 4.301007 0.000000 6.309891 7.865955 4.637402 4.868796 7.038305 7.105030 4.477654 2.130997 3.235717 2.152865 3.489212 2.857484 3.126408 4.222967 5.472668 4.126637 4.912275 6.417441 5.289871 1.078456 6.316810 6.432597 3.156378 4.400672 3.814725 2.726074 2.460235 3.205028 3.443654 7.396412 5.596719 0.000000 6.091618 6.728529 2.675950 3.334678 2.015698 2.015542 2.640414 6.799709 7.484655 7.743067 4.749852 6.248761 4.049328 4.572276 5.202586 4.456736 2.189273 5.676260 4.988445 6.976390 5.561420 1.089479 7.979853 4.816638 6.892254 6.607368 4.331583 4.662354 4.403336 6.420225 5.313450 6.781843 0.000000 6.423358 6.024530 7.058440 8.207351 9.679457 9.693228 6.954751 3.136759 2.099848 2.153607 5.246527 4.484399 5.890739 4.815738 5.332986 4.387453 7.638600 5.498099 4.562944 3.141142 5.124361 8.878093 1.078766 6.169298 4.635073 5.175875 5.359901 6.500684 4.360974 6.217036 4.685417 4.169428 8.724216 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397582 0.1470728 0.1235771 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67466038935 -2061.67466039 1 2.055409973264e+03 -9.547792857980e+03 3.089587814742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT984.800S Wed Aug 25 12:35:33 2021 GINC-BELVIS12 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF624 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6746604 RMSD=2.146e-09 Dipole=0.3403079,-0.7673965,-1.0433086 Quadrupole=-15.2786528,10.8006337,4.4780191,-4.873506,0.1248001,8.9975389 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6628414036 0.6464545552 -3.1329934411 0 -3.3762347757 3.3195734345 1.2366328418 0 2.5666235432 -0.1319993938 1.7426345391 0 3.9181626445 -1.2010264809 0.4031781879 0 4.4089256011 1.1467314916 -0.9986105935 0 4.8148770025 1.2647064822 1.1623280653 0 2.0717060432 -0.2323818181 -0.4567950142 0 -1.5912682241 -2.7951165239 -0.1112259853 0 -2.8676703634 -2.3802152844 0.1246984466 0 -2.0391595206 -3.4515448156 1.9347987658 0 -0.0223868163 -1.1439710831 -1.1835554084 0 -0.8835351096 -2.421872925 -1.3330627216 0 1.2665224494 -1.4528644472 -0.4335004374 0 -0.8238901467 -0.0015665404 -0.5869539103 0 -1.608670701 0.846246046 -1.3768560789 0 -0.8675701889 0.2125205409 0.7959131298 0 3.0483341235 -0.1353569332 0.4510870181 0 -2.3907267903 1.8655215634 -0.8411027954 0 -1.6382165272 1.2173510469 1.3690652775 0 -1.1173206013 -3.4200709913 0.9801544902 0 -2.3916176828 2.0355436804 0.5366568654 0 3.8193636 1.1782586046 0.2322633172 0 -3.0871229521 -2.8000871603 1.3578372347 0 0.2730292037 -0.8770487564 -2.2002967164 0 -1.6399446289 -2.2687312676 -2.0997772416 0 -0.2566518983 -3.2628668119 -1.6321305727 0 1.1045159811 -1.7526880193 0.6008637586 0 1.8196884341 -2.2367904604 -0.9507420545 0 -0.2933941137 -0.4268835143 1.4536078966 0 -2.9832387175 2.5023300321 -1.483518006 0 -1.6516733922 1.355656729 2.442132663 0 -0.1252192909 -3.8401043926 1.0288841737 0 3.1650862021 2.0461079236 0.3079214368 0 -4.0312830906 -2.6373702202 1.8536399712 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF624/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 tetraconazole CONF624 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2341.1534195532 34 34 34 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 -0.0425397238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.401381 0.000000 6.501239 6.891078 0.000000 6.860416 8.621990 2.182572 0.000000 6.455403 8.386076 3.541702 2.778098 0.000000 7.796977 8.445254 2.709647 2.731345 2.201902 0.000000 4.677738 6.720427 2.256659 2.255488 2.767330 3.519633 0.000000 4.580460 6.510934 5.274188 5.758434 7.233806 7.690436 4.483794 0.000000 4.607049 5.829462 6.099487 6.893154 8.163947 8.566427 5.417450 1.362720 0.000000 6.528226 6.937092 5.680629 6.549838 8.445522 8.355690 5.742991 2.194931 2.260673 0.000000 3.114004 6.085132 4.036044 4.248401 4.991799 5.891012 2.396748 2.517451 3.366818 4.372231 0.000000 3.641662 6.766173 5.158200 5.249886 6.391943 7.231165 3.780895 1.460507 2.462437 3.615883 1.548212 0.000000 4.502841 6.864452 2.858411 2.791890 4.117274 4.745807 1.462341 3.173715 4.273537 4.531125 1.522920 2.524072 0.000000 2.757914 4.568359 4.115772 4.990604 5.373119 6.038140 2.907696 2.935832 3.215814 4.442799 1.517705 2.533401 2.549439 0.000000 1.768296 4.008984 5.302949 6.156763 6.036955 6.919865 3.943998 3.855080 3.774891 5.442737 2.552377 3.347886 3.800337 1.399504 0.000000 4.032005 4.017637 3.578919 5.005556 5.651059 5.790644 3.225920 3.223743 3.342635 4.011865 2.544150 3.387155 2.973099 1.400022 2.381547 0.000000 5.970933 7.336805 1.378460 1.376426 2.365710 2.363623 1.336961 5.377400 6.336010 6.251487 3.621973 4.885790 2.386037 4.011178 5.098295 3.946420 0.000000 2.696053 2.720750 5.936422 7.124187 6.839352 7.503029 4.945927 4.784705 4.380243 6.008363 3.844913 4.571149 4.955128 2.450630 1.391965 2.780690 5.937731 0.000000 4.538178 2.730858 4.431815 6.136354 6.494521 6.456578 4.381668 4.277074 4.000311 4.720106 3.834400 4.595105 4.337834 2.444361 2.771042 1.389994 4.963493 2.423064 0.000000 5.809665 7.112755 4.996422 5.532915 7.437109 7.561170 4.732449 1.343989 2.208354 1.327450 3.325831 2.530223 3.398681 3.772016 4.898815 3.645825 5.331223 5.733762 4.682763 0.000000 3.990867 1.763000 5.544076 7.092710 7.028117 7.274560 5.104086 4.939189 4.460411 5.673374 4.322233 5.063470 5.147056 2.805368 2.385155 2.390261 5.857748 1.388211 1.389229 5.619987 0.000000 6.454637 7.574340 2.359524 2.387461 1.365148 1.365116 2.349258 6.721654 7.575667 7.658721 4.707052 6.126047 3.725996 4.860340 5.671248 4.818475 1.538816 6.339532 5.574857 6.787844 6.277251 0.000000 5.837361 6.127685 6.263514 7.248613 8.793234 8.888328 6.041483 2.096605 1.321016 1.362171 4.312077 3.498541 4.896747 4.090984 4.791671 3.783910 6.750320 5.204633 4.270745 2.099320 4.953927 8.049454 0.000000 2.634119 6.537679 4.621946 4.491107 4.758716 6.043405 2.586626 3.393937 4.186778 5.391963 1.091916 2.115707 2.107169 2.138358 2.681155 3.386060 3.909253 4.057671 4.558477 4.302941 4.803587 4.766353 5.258233 0.000000 3.092955 6.736133 6.084814 6.188484 7.033263 8.049300 4.541196 2.057617 2.543232 4.223295 2.172796 1.087869 3.448140 2.845104 3.197918 3.890783 5.747882 4.386340 4.917890 3.329369 5.103193 6.864707 3.785731 2.367774 0.000000 4.417324 7.828801 5.400209 5.081608 6.450854 7.350396 3.998313 2.076810 3.268477 3.991982 2.178490 1.090731 2.651958 3.471345 4.333351 4.283332 5.004403 5.610737 5.566709 2.754904 6.110227 6.309791 4.143144 2.509084 1.766493 0.000000 5.230281 6.797732 2.463337 2.874025 4.678042 4.815256 2.089361 2.976740 4.049542 3.814209 2.196497 2.853108 1.089059 2.862881 4.245847 2.790916 2.533105 5.233300 4.115076 2.803674 5.155363 4.012071 4.386330 3.050347 3.884820 3.019881 0.000000 5.020293 7.915517 3.498905 2.703609 4.260829 5.069191 2.079700 3.556844 4.811286 4.969173 2.154460 2.736392 1.089987 3.480959 4.630371 4.033768 2.809042 5.879505 5.410148 3.708711 6.180639 4.130468 5.451939 2.408825 3.645595 2.414190 1.775755 0.000000 4.905543 4.856637 2.889670 4.409071 5.531858 5.388947 3.046501 3.121171 3.494053 3.525311 2.746323 3.477612 2.654648 2.150863 3.370807 1.082164 3.501026 3.862593 2.125841 3.140411 3.362572 4.580714 3.666904 3.724849 4.222813 4.191173 2.106913 3.677197 0.000000 2.812204 2.867325 6.938928 8.056290 7.531061 8.327234 5.838260 5.646566 5.141883 6.929993 4.706605 5.355293 5.899709 3.425801 2.154862 3.862006 6.861484 1.081338 3.405508 6.680282 2.156157 7.139501 6.016620 4.747342 4.994721 6.379174 6.257760 6.768399 4.943912 0.000000 5.620064 2.878248 4.527300 6.458873 6.972318 6.592605 4.978876 4.873624 4.561347 4.849404 4.695565 5.395541 4.967185 3.420913 3.853054 2.152119 5.317655 3.403792 1.082027 5.022996 2.154206 5.903155 4.528401 5.499237 5.810789 6.314782 4.544079 6.038843 2.449399 4.301007 0.000000 6.309891 7.865955 4.637402 4.868796 7.038305 7.105030 4.477654 2.130997 3.235717 2.152865 3.489212 2.857484 3.126408 4.222967 5.472668 4.126637 4.912275 6.417441 5.289871 1.078456 6.316810 6.432597 3.156378 4.400672 3.814725 2.726074 2.460235 3.205028 3.443654 7.396412 5.596719 0.000000 6.091618 6.728529 2.675950 3.334678 2.015698 2.015542 2.640414 6.799709 7.484655 7.743067 4.749852 6.248761 4.049328 4.572276 5.202586 4.456736 2.189273 5.676260 4.988445 6.976390 5.561420 1.089479 7.979853 4.816638 6.892254 6.607368 4.331583 4.662354 4.403336 6.420225 5.313450 6.781843 0.000000 6.423358 6.024530 7.058440 8.207351 9.679457 9.693228 6.954751 3.136759 2.099848 2.153607 5.246527 4.484399 5.890739 4.815738 5.332986 4.387453 7.638600 5.498099 4.562944 3.141142 5.124361 8.878093 1.078766 6.169298 4.635073 5.175875 5.359901 6.500684 4.360974 6.217036 4.685417 4.169428 8.724216 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397582 0.1470728 0.1235771 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= 588 RedAO= T EigKep= 1.20D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.81D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67466038935 -2061.67466039 1 2.055409973264e+03 -9.547792857980e+03 3.089587814742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 5.0053 247.71 0.0063 0.000 93 95 0.22621 93 96 0.33243 94 95 0.49340 94 96 -0.29191 -2061.49071862 2 Singlet-A 5.4944 225.65 0.1382 0.000 93 95 -0.27935 93 96 0.10499 94 95 0.35394 94 96 0.52086 3 Singlet-A 5.6599 219.06 0.0000 0.000 94 97 -0.34185 94 98 0.60147 4 Singlet-A 5.8767 210.98 0.0487 0.000 92 95 0.58061 92 96 -0.11329 93 95 -0.23541 93 96 -0.17893 94 95 0.12802 94 96 -0.19383 5 Singlet-A 5.9125 209.70 0.0627 0.000 92 96 0.44782 93 95 0.20623 93 96 -0.35047 94 97 -0.28339 94 98 -0.17157 6 Singlet-A 5.9360 208.87 0.0063 0.000 92 96 0.38279 94 97 0.50830 94 98 0.28503 7 Singlet-A 5.9850 207.16 0.0001 0.000 92 98 0.10587 93 97 -0.33140 93 98 0.59173 8 Singlet-A 6.1627 201.19 0.3075 0.000 92 95 0.36983 93 95 0.36054 93 96 0.27939 93 97 -0.13945 94 95 -0.19496 94 96 0.24284 9 Singlet-A 6.1959 200.11 0.4866 0.000 92 96 0.34447 93 95 -0.34124 93 96 0.33217 93 97 -0.10044 94 95 -0.21048 94 96 -0.16038 94 97 -0.16648 10 Singlet-A 6.2794 197.45 0.0057 0.000 93 97 0.10676 94 99 0.63802 94 100 -0.13719 94 101 -0.14325 PT36158.600S Wed Aug 25 13:00:49 2021 GINC-BELVIS12 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF624 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6746604 RMSD=2.859e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6628414036 0.6464545552 -3.1329934411 0 -3.3762347757 3.3195734345 1.2366328418 0 2.5666235432 -0.1319993938 1.7426345391 0 3.9181626445 -1.2010264809 0.4031781879 0 4.4089256011 1.1467314916 -0.9986105935 0 4.8148770025 1.2647064822 1.1623280653 0 2.0717060432 -0.2323818181 -0.4567950142 0 -1.5912682241 -2.7951165239 -0.1112259853 0 -2.8676703634 -2.3802152844 0.1246984466 0 -2.0391595206 -3.4515448156 1.9347987658 0 -0.0223868163 -1.1439710831 -1.1835554084 0 -0.8835351096 -2.421872925 -1.3330627216 0 1.2665224494 -1.4528644472 -0.4335004374 0 -0.8238901467 -0.0015665404 -0.5869539103 0 -1.608670701 0.846246046 -1.3768560789 0 -0.8675701889 0.2125205409 0.7959131298 0 3.0483341235 -0.1353569332 0.4510870181 0 -2.3907267903 1.8655215634 -0.8411027954 0 -1.6382165272 1.2173510469 1.3690652775 0 -1.1173206013 -3.4200709913 0.9801544902 0 -2.3916176828 2.0355436804 0.5366568654 0 3.8193636 1.1782586046 0.2322633172 0 -3.0871229521 -2.8000871603 1.3578372347 0 0.2730292037 -0.8770487564 -2.2002967164 0 -1.6399446289 -2.2687312676 -2.0997772416 0 -0.2566518983 -3.2628668119 -1.6321305727 0 1.1045159811 -1.7526880193 0.6008637586 0 1.8196884341 -2.2367904604 -0.9507420545 0 -0.2933941137 -0.4268835143 1.4536078966 0 -2.9832387175 2.5023300321 -1.483518006 0 -1.6516733922 1.355656729 2.442132663 0 -0.1252192909 -3.8401043926 1.0288841737 0 3.1650862021 2.0461079236 0.3079214368 0 -4.0312830906 -2.6373702202 1.8536399712 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF624/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 tetraconazole CONF624 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2341.1534195532 34 34 34 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 -0.0425397238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.401381 0.000000 6.501239 6.891078 0.000000 6.860416 8.621990 2.182572 0.000000 6.455403 8.386076 3.541702 2.778098 0.000000 7.796977 8.445254 2.709647 2.731345 2.201902 0.000000 4.677738 6.720427 2.256659 2.255488 2.767330 3.519633 0.000000 4.580460 6.510934 5.274188 5.758434 7.233806 7.690436 4.483794 0.000000 4.607049 5.829462 6.099487 6.893154 8.163947 8.566427 5.417450 1.362720 0.000000 6.528226 6.937092 5.680629 6.549838 8.445522 8.355690 5.742991 2.194931 2.260673 0.000000 3.114004 6.085132 4.036044 4.248401 4.991799 5.891012 2.396748 2.517451 3.366818 4.372231 0.000000 3.641662 6.766173 5.158200 5.249886 6.391943 7.231165 3.780895 1.460507 2.462437 3.615883 1.548212 0.000000 4.502841 6.864452 2.858411 2.791890 4.117274 4.745807 1.462341 3.173715 4.273537 4.531125 1.522920 2.524072 0.000000 2.757914 4.568359 4.115772 4.990604 5.373119 6.038140 2.907696 2.935832 3.215814 4.442799 1.517705 2.533401 2.549439 0.000000 1.768296 4.008984 5.302949 6.156763 6.036955 6.919865 3.943998 3.855080 3.774891 5.442737 2.552377 3.347886 3.800337 1.399504 0.000000 4.032005 4.017637 3.578919 5.005556 5.651059 5.790644 3.225920 3.223743 3.342635 4.011865 2.544150 3.387155 2.973099 1.400022 2.381547 0.000000 5.970933 7.336805 1.378460 1.376426 2.365710 2.363623 1.336961 5.377400 6.336010 6.251487 3.621973 4.885790 2.386037 4.011178 5.098295 3.946420 0.000000 2.696053 2.720750 5.936422 7.124187 6.839352 7.503029 4.945927 4.784705 4.380243 6.008363 3.844913 4.571149 4.955128 2.450630 1.391965 2.780690 5.937731 0.000000 4.538178 2.730858 4.431815 6.136354 6.494521 6.456578 4.381668 4.277074 4.000311 4.720106 3.834400 4.595105 4.337834 2.444361 2.771042 1.389994 4.963493 2.423064 0.000000 5.809665 7.112755 4.996422 5.532915 7.437109 7.561170 4.732449 1.343989 2.208354 1.327450 3.325831 2.530223 3.398681 3.772016 4.898815 3.645825 5.331223 5.733762 4.682763 0.000000 3.990867 1.763000 5.544076 7.092710 7.028117 7.274560 5.104086 4.939189 4.460411 5.673374 4.322233 5.063470 5.147056 2.805368 2.385155 2.390261 5.857748 1.388211 1.389229 5.619987 0.000000 6.454637 7.574340 2.359524 2.387461 1.365148 1.365116 2.349258 6.721654 7.575667 7.658721 4.707052 6.126047 3.725996 4.860340 5.671248 4.818475 1.538816 6.339532 5.574857 6.787844 6.277251 0.000000 5.837361 6.127685 6.263514 7.248613 8.793234 8.888328 6.041483 2.096605 1.321016 1.362171 4.312077 3.498541 4.896747 4.090984 4.791671 3.783910 6.750320 5.204633 4.270745 2.099320 4.953927 8.049454 0.000000 2.634119 6.537679 4.621946 4.491107 4.758716 6.043405 2.586626 3.393937 4.186778 5.391963 1.091916 2.115707 2.107169 2.138358 2.681155 3.386060 3.909253 4.057671 4.558477 4.302941 4.803587 4.766353 5.258233 0.000000 3.092955 6.736133 6.084814 6.188484 7.033263 8.049300 4.541196 2.057617 2.543232 4.223295 2.172796 1.087869 3.448140 2.845104 3.197918 3.890783 5.747882 4.386340 4.917890 3.329369 5.103193 6.864707 3.785731 2.367774 0.000000 4.417324 7.828801 5.400209 5.081608 6.450854 7.350396 3.998313 2.076810 3.268477 3.991982 2.178490 1.090731 2.651958 3.471345 4.333351 4.283332 5.004403 5.610737 5.566709 2.754904 6.110227 6.309791 4.143144 2.509084 1.766493 0.000000 5.230281 6.797732 2.463337 2.874025 4.678042 4.815256 2.089361 2.976740 4.049542 3.814209 2.196497 2.853108 1.089059 2.862881 4.245847 2.790916 2.533105 5.233300 4.115076 2.803674 5.155363 4.012071 4.386330 3.050347 3.884820 3.019881 0.000000 5.020293 7.915517 3.498905 2.703609 4.260829 5.069191 2.079700 3.556844 4.811286 4.969173 2.154460 2.736392 1.089987 3.480959 4.630371 4.033768 2.809042 5.879505 5.410148 3.708711 6.180639 4.130468 5.451939 2.408825 3.645595 2.414190 1.775755 0.000000 4.905543 4.856637 2.889670 4.409071 5.531858 5.388947 3.046501 3.121171 3.494053 3.525311 2.746323 3.477612 2.654648 2.150863 3.370807 1.082164 3.501026 3.862593 2.125841 3.140411 3.362572 4.580714 3.666904 3.724849 4.222813 4.191173 2.106913 3.677197 0.000000 2.812204 2.867325 6.938928 8.056290 7.531061 8.327234 5.838260 5.646566 5.141883 6.929993 4.706605 5.355293 5.899709 3.425801 2.154862 3.862006 6.861484 1.081338 3.405508 6.680282 2.156157 7.139501 6.016620 4.747342 4.994721 6.379174 6.257760 6.768399 4.943912 0.000000 5.620064 2.878248 4.527300 6.458873 6.972318 6.592605 4.978876 4.873624 4.561347 4.849404 4.695565 5.395541 4.967185 3.420913 3.853054 2.152119 5.317655 3.403792 1.082027 5.022996 2.154206 5.903155 4.528401 5.499237 5.810789 6.314782 4.544079 6.038843 2.449399 4.301007 0.000000 6.309891 7.865955 4.637402 4.868796 7.038305 7.105030 4.477654 2.130997 3.235717 2.152865 3.489212 2.857484 3.126408 4.222967 5.472668 4.126637 4.912275 6.417441 5.289871 1.078456 6.316810 6.432597 3.156378 4.400672 3.814725 2.726074 2.460235 3.205028 3.443654 7.396412 5.596719 0.000000 6.091618 6.728529 2.675950 3.334678 2.015698 2.015542 2.640414 6.799709 7.484655 7.743067 4.749852 6.248761 4.049328 4.572276 5.202586 4.456736 2.189273 5.676260 4.988445 6.976390 5.561420 1.089479 7.979853 4.816638 6.892254 6.607368 4.331583 4.662354 4.403336 6.420225 5.313450 6.781843 0.000000 6.423358 6.024530 7.058440 8.207351 9.679457 9.693228 6.954751 3.136759 2.099848 2.153607 5.246527 4.484399 5.890739 4.815738 5.332986 4.387453 7.638600 5.498099 4.562944 3.141142 5.124361 8.878093 1.078766 6.169298 4.635073 5.175875 5.359901 6.500684 4.360974 6.217036 4.685417 4.169428 8.724216 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397582 0.1470728 0.1235771 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= 1012 RedAO= T EigKep= 1.25D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.57D-07 NBFU= 1008 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= 1131 1125 1131 1131 1131 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67774239536 -2061.75824867961 -0.080506284251 -2061.75816412200 0.000084557610 -2061.75898963491 -0.000825512910 -2061.75904501448 -0.000055379572 -2061.75904802821 -0.000003013725 -2061.75904867044 -0.000000642232 -2061.75904871910 -0.000000048661 -2061.75904872518 -0.000000006077 -2061.75904872572 -0.000000000538 -2061.75904872574 -0.000000000025 -2061.75904872567 0.000000000075 -2061.75904873 12 2.054991139541e+03 -9.548043837086e+03 3.090173239235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT35298.800S Wed Aug 25 13:25:25 2021 GINC-BELVIS12 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF624 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7590487 RMSD=4.050e-09 Dipole=0.3796927,-0.7592195,-1.035321 Quadrupole=-14.8059924,10.442879,4.3631134,-4.7266538,0.1540137,8.7745606 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6628414036 0.6464545552 -3.1329934411 0 -3.3762347757 3.3195734345 1.2366328418 0 2.5666235432 -0.1319993938 1.7426345391 0 3.9181626445 -1.2010264809 0.4031781879 0 4.4089256011 1.1467314916 -0.9986105935 0 4.8148770025 1.2647064822 1.1623280653 0 2.0717060432 -0.2323818181 -0.4567950142 0 -1.5912682241 -2.7951165239 -0.1112259853 0 -2.8676703634 -2.3802152844 0.1246984466 0 -2.0391595206 -3.4515448156 1.9347987658 0 -0.0223868163 -1.1439710831 -1.1835554084 0 -0.8835351096 -2.421872925 -1.3330627216 0 1.2665224494 -1.4528644472 -0.4335004374 0 -0.8238901467 -0.0015665404 -0.5869539103 0 -1.608670701 0.846246046 -1.3768560789 0 -0.8675701889 0.2125205409 0.7959131298 0 3.0483341235 -0.1353569332 0.4510870181 0 -2.3907267903 1.8655215634 -0.8411027954 0 -1.6382165272 1.2173510469 1.3690652775 0 -1.1173206013 -3.4200709913 0.9801544902 0 -2.3916176828 2.0355436804 0.5366568654 0 3.8193636 1.1782586046 0.2322633172 0 -3.0871229521 -2.8000871603 1.3578372347 0 0.2730292037 -0.8770487564 -2.2002967164 0 -1.6399446289 -2.2687312676 -2.0997772416 0 -0.2566518983 -3.2628668119 -1.6321305727 0 1.1045159811 -1.7526880193 0.6008637586 0 1.8196884341 -2.2367904604 -0.9507420545 0 -0.2933941137 -0.4268835143 1.4536078966 0 -2.9832387175 2.5023300321 -1.483518006 0 -1.6516733922 1.355656729 2.442132663 0 -0.1252192909 -3.8401043926 1.0288841737 0 3.1650862021 2.0461079236 0.3079214368 0 -4.0312830906 -2.6373702202 1.8536399712