Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization mefentrifluconazole CONF80 water EM64L-G16RevC.01 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2644768/Gau-32121.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644768/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF80 #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 mefentrifluconazole CONF80 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7323 1.3429 1.3383 1.3355 1.4084 0.9637 1.3681 1.37 1.336 1.441 1.3346 1.3066 1.3105 1.3467 1.5318 1.5482 1.5298 1.4088 1.3938 1.0859 1.0903 1.0913 1.0875 1.0902 1.392 1.512 1.3818 1.0793 1.3826 1.0801 1.3806 1.082 1.0786 1.0787 1.3893 1.3874 1.3861 1.0829 1.3853 1.0821 1.3859 1.0812 1.3858 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.3155 119.8987 121.7899 109.556 128.4076 102.4326 101.9331 112.6663 103.959 108.1161 109.3531 112.671 109.6991 125.7261 117.3716 116.7084 113.4389 107.3642 108.3767 110.743 109.1641 107.5603 110.9359 114.5167 108.7287 107.2898 108.2286 106.905 120.0358 125.0015 114.9485 123.5017 119.9983 116.4992 121.1557 121.1944 117.6499 118.6119 119.7291 121.6582 117.0255 122.9765 119.931 105.3299 104.9925 111.422 108.1847 112.3051 113.995 110.6204 123.0534 126.2987 115.4568 121.6271 122.9079 122.7523 116.7047 120.4839 119.5758 121.2279 119.1961 119.9164 120.1039 119.9788 119.7313 119.6221 120.6454 119.4761 119.7587 120.7634 119.5948 119.5947 120.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 77.2847 -164.4301 -47.893 140.7452 -42.2384 -34.5158 148.2711 -174.9112 -0.1655 89.3569 -33.3288 -149.2403 -84.3206 152.9936 37.0821 0.3225 178.5238 174.6217 -7.177 -0.039 -179.0259 -0.3173 -178.4466 0.2236 179.196 32.9868 -152.2596 -82.0852 92.6684 155.6453 -29.601 -172.0036 -51.2046 67.0358 -51.4611 69.3379 -172.4217 72.572 -166.6289 -48.3886 68.229 -170.1544 -50.6758 -56.946 64.6706 -175.8508 -179.0203 -57.4037 62.0749 172.7254 -8.716 -2.0592 176.4994 -173.725 5.9334 1.5083 -178.8332 0.5818 -179.4487 -178.116 1.8535 172.3049 -69.7962 53.6968 -9.0714 108.8276 -127.6795 0.5851 -179.7205 -179.0843 0.61 178.7033 1.5914 -1.2672 -178.3791 -179.0802 -2.1471 1.2316 178.1647 -177.7649 2.0558 -0.654 179.1667 177.3551 -2.3121 0.0748 -179.5924 0.561 -179.8397 -179.2633 0.336 0.5914 -179.8838 -179.741 -0.2162 -179.9877 0.1072 0.4172 -179.4879 179.409 -0.6859 -0.111 179.7941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2688.2717845613 42 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= 692 RedAO= T EigKep= 1.24D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 8.85D-07 NBFU= 688 Berny optimization. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00416 0.00464 0.00729 0.00834 0.01171 0.01232 0.01329 0.01721 0.02120 0.02202 0.02233 0.02240 0.02253 0.02265 0.02268 0.02273 0.02276 0.02276 0.02278 0.02280 0.02289 0.02337 0.02379 0.02613 0.02654 0.03028 0.03117 0.03515 0.04691 0.05081 0.05409 0.05499 0.05723 0.05980 0.06758 0.07366 0.08655 0.09868 0.10842 0.11207 0.13408 0.15473 0.15803 0.15915 0.15962 0.15983 0.15996 0.16004 0.16028 0.16045 0.16074 0.16110 0.16279 0.16509 0.18739 0.20560 0.21598 0.22053 0.22550 0.23131 0.23230 0.23483 0.24398 0.24527 0.24980 0.24998 0.25247 0.25277 0.26470 0.26571 0.27329 0.28073 0.28515 0.29310 0.30315 0.31556 0.31978 0.34667 0.34788 0.34836 0.35201 0.35483 0.35679 0.35752 0.35783 0.35857 0.35872 0.36014 0.36147 0.36222 0.36290 0.37218 0.39973 0.40843 0.43491 0.43650 0.43928 0.44776 0.45868 0.47397 0.47624 0.47813 0.47909 0.48231 0.48726 0.48917 0.49740 0.51022 0.51832 0.53257 0.54303 0.54534 0.55944 0.56861 0.58259 0.59147 0.60840 0.65218 0.84194 -8.31731087e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34191 2.57004 2.56832 2.55758 2.70614 1.82534 2.62921 2.62740 2.57806 2.75140 2.54063 2.49506 2.50861 2.57588 2.91107 2.94735 2.90161 2.67369 2.64988 2.05246 2.05962 2.06474 2.05891 2.06237 2.64388 2.86540 2.62140 2.03986 2.61616 2.04140 2.61814 2.04643 2.03728 2.03868 2.63494 2.63244 2.63290 2.04463 2.62979 2.04666 2.62727 2.04583 2.63014 2.04542 1.89210 2.06271 2.11574 1.90720 2.25121 1.79440 1.79187 1.96767 1.79826 1.88046 1.91683 1.96852 1.92447 2.19791 2.04186 2.03869 1.98592 1.87105 1.89296 1.90878 1.90202 1.90154 1.92534 1.97853 1.88009 1.89437 1.90178 1.88206 2.10037 2.17428 2.00851 2.14786 2.08734 2.04757 2.10377 2.11476 2.06443 2.07135 2.10852 2.10308 2.06009 2.11907 2.10345 1.83225 1.83258 1.95405 1.87513 1.97238 1.98548 1.92854 2.14417 2.21032 2.00270 2.12672 2.15368 2.14240 2.03029 2.10968 2.08462 2.11092 2.08764 2.09003 2.08732 2.10583 2.08368 2.09298 2.10652 2.07956 2.09787 2.10574 2.08248 2.08194 2.11877 1.16547 -3.05254 -1.01797 2.14415 -1.03404 -0.44535 2.73926 -3.01714 -0.00731 1.60642 -0.50630 -2.55705 -1.37494 2.79552 0.74478 0.01139 3.13547 3.00793 -0.15117 0.00107 -3.12722 -0.00996 -3.13322 0.00547 3.13353 0.57038 -2.67939 -1.42399 1.60942 2.70506 -0.54471 -2.86646 -0.77495 1.30206 -0.76604 1.32547 -2.88070 1.41371 -2.77797 -0.70096 1.23724 -2.91748 -0.83659 -0.94570 1.18278 -3.01952 -3.09558 -0.96711 1.11378 3.00887 -0.12497 -0.02472 3.12463 -3.01129 0.09852 0.03220 -3.14118 -0.00901 -3.12716 3.12553 0.00738 3.00256 -1.21599 0.92840 -0.13164 1.93300 -2.20581 -0.00513 3.11360 -3.11562 0.00311 -3.14027 0.03758 -0.02146 -3.12679 -3.13456 -0.03046 0.02983 3.13393 -3.10404 0.04102 -0.00737 3.13768 3.10130 -0.04142 0.00186 -3.14086 0.00662 -3.13972 -3.13839 -0.00154 0.00431 3.13901 -3.13615 -0.00145 3.14132 -0.00047 0.00451 -3.13728 3.13636 -0.00504 0.00169 -3.13971 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00063 -0.00016 -0.00026 -0.00016 -0.00043 -0.00053 -0.00044 -0.00029 -0.00039 -0.00030 -0.00105 -0.00172 -0.00031 -0.00099 0.00084 0.00078 0.00017 0.00011 0.00019 0.00011 0.00081 0.00073 0.00138 0.00125 0.00131 0.00073 0.00060 0.00066 0.00010 0.00006 0.00016 0.00012 -0.00024 0.00009 -0.00017 0.00016 0.00012 -0.00023 0.00016 -0.00020 0.00025 0.00017 -0.00003 -0.00011 -0.00024 -0.00021 0.00003 0.00006 0.00000 -0.00003 0.00008 0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00003 0.00008 0.00006 -0.00005 -0.00003 -0.00007 -0.00005 0.00002 0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00020 0.00019 0.00018 -0.00039 -0.00034 0.00022 0.00020 -0.00003 -0.00006 0.00005 0.00005 0.00004 0.00009 0.00008 0.00007 0.00019 0.00001 0.00016 -0.00002 -0.00008 0.00008 -0.00022 -0.00003 0.00019 0.00003 -0.00006 -0.00008 -0.00001 -0.00003 -0.00005 -0.00007 -0.00014 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00007 0.00008 0.00007 0.00009 0.00009 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 3.34193 2.57007 2.56830 2.55759 2.70614 1.82534 2.62922 2.62739 2.57806 2.75139 2.54062 2.49504 2.50860 2.57588 2.91108 2.94733 2.90161 2.67371 2.64988 2.05246 2.05962 2.06473 2.05891 2.06237 2.64389 2.86539 2.62139 2.03986 2.61616 2.04139 2.61812 2.04643 2.03729 2.03868 2.63493 2.63244 2.63291 2.04463 2.62979 2.04666 2.62726 2.04583 2.63014 2.04542 1.89209 2.06267 2.11574 1.90720 2.25121 1.79439 1.79187 1.96769 1.79820 1.88045 1.91684 1.96853 1.92450 2.19792 2.04185 2.03869 1.98594 1.87105 1.89295 1.90877 1.90200 1.90155 1.92534 1.97853 1.88010 1.89437 1.90179 1.88206 2.10035 2.17427 2.00853 2.14787 2.08733 2.04757 2.10378 2.11477 2.06441 2.07134 2.10853 2.10308 2.06009 2.11905 2.10346 1.83223 1.83255 1.95408 1.87512 1.97241 1.98547 1.92854 2.14416 2.21033 2.00271 2.12673 2.15367 2.14239 2.03030 2.10969 2.08462 2.11091 2.08765 2.09003 2.08732 2.10584 2.08367 2.09298 2.10652 2.07955 2.09788 2.10574 2.08248 2.08193 2.11878 1.16568 -3.05234 -1.01779 2.14377 -1.03438 -0.44513 2.73946 -3.01717 -0.00737 1.60648 -0.50625 -2.55701 -1.37485 2.79561 0.74485 0.01158 3.13548 3.00809 -0.15119 0.00098 -3.12714 -0.01018 -3.13325 0.00567 3.13356 0.57032 -2.67947 -1.42401 1.60940 2.70500 -0.54478 -2.86659 -0.77507 1.30193 -0.76617 1.32535 -2.88083 1.41361 -2.77806 -0.70105 1.23728 -2.91744 -0.83656 -0.94569 1.18278 -3.01952 -3.09561 -0.96714 1.11374 3.00886 -0.12496 -0.02472 3.12465 -3.01127 0.09854 0.03221 -3.14117 -0.00902 -3.12716 3.12551 0.00737 3.00261 -1.21591 0.92847 -0.13157 1.93309 -2.20571 -0.00515 3.11358 -3.11564 0.00309 -3.14023 0.03757 -0.02142 -3.12680 -3.13459 -0.03045 0.02980 3.13394 -3.10405 0.04101 -0.00736 3.13769 3.10130 -0.04141 0.00184 -3.14087 0.00663 -3.13972 -3.13838 -0.00154 0.00431 3.13902 -3.13615 -0.00145 3.14131 -0.00048 0.00450 -3.13729 3.13637 -0.00503 0.00170 -3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001710 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.372353e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7685 1.36 1.3591 1.3534 1.432 0.9659 1.3913 1.3904 1.3642 1.456 1.3444 1.3203 1.3275 1.3631 1.5405 1.5597 1.5355 1.4149 1.4023 1.0861 1.0899 1.0926 1.0895 1.0914 1.3991 1.5163 1.3872 1.0794 1.3844 1.0803 1.3855 1.0829 1.0781 1.0788 1.3944 1.393 1.3933 1.082 1.3916 1.083 1.3903 1.0826 1.3918 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4095 118.1843 121.2232 109.2745 128.9846 102.8114 102.6665 112.7391 103.0329 107.7423 109.826 112.7881 110.2643 125.9309 116.9898 116.8081 113.7847 107.2031 108.4583 109.3651 108.9776 108.95 110.314 113.3613 107.721 108.5393 108.9641 107.8343 120.3422 124.5771 115.0794 123.0634 119.5957 117.3171 120.5372 121.1666 118.2831 118.6795 120.8095 120.4979 118.0342 121.4135 120.5187 104.9804 104.999 111.9587 107.437 113.0088 113.7599 110.4973 122.8519 126.6422 114.7465 121.8523 123.3965 122.7504 116.3272 120.8759 119.4399 120.947 119.6128 119.75 119.5949 120.655 119.3859 119.9187 120.6948 119.1499 120.1989 120.65 119.3173 119.2861 121.3966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 66.7768 -174.8974 -58.3253 122.8509 -59.2461 -25.5167 156.9481 -172.8692 -0.4188 92.0412 -29.009 -146.508 -78.7781 160.1717 42.6727 0.6525 179.6493 172.3418 -8.6613 0.0612 -179.1765 -0.5705 -179.5202 0.3137 179.5381 32.6804 -153.5176 -81.5889 92.2131 154.9884 -31.2097 -164.2358 -44.4013 74.6026 -43.8906 75.944 -165.0522 80.9995 -159.1659 -40.162 70.8885 -167.159 -47.933 -54.1844 67.7681 -173.0059 -177.3637 -55.4112 63.8148 172.3955 -7.1602 -1.4164 179.0279 -172.5341 5.645 1.8448 -179.9761 -0.5162 -179.1732 179.0799 0.4229 172.0341 -69.6708 53.1932 -7.5426 110.7525 -126.3834 -0.2937 178.3959 -178.5117 0.1779 -179.9244 2.153 -1.2294 -179.1519 -179.5968 -1.7455 1.7094 179.5607 -177.8485 2.35 -0.4225 179.7761 177.6912 -2.373 0.1065 -179.9578 0.3794 -179.8925 -179.8165 -0.0884 0.2468 179.8519 -179.6882 -0.0831 179.9846 -0.0267 0.2587 -179.7526 179.7001 -0.2886 0.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516755070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.100361 0.000000 11.153986 2.131888 0.000000 10.749896 2.124850 2.165718 0.000000 11.349048 4.198790 2.717336 2.693783 0.000000 5.859205 4.688567 5.543412 5.756162 6.468374 0.000000 9.129859 5.536920 5.370669 4.107633 3.640342 5.965377 0.000000 8.116377 5.178020 5.518787 4.117415 4.405498 5.195243 1.336030 0.000000 8.054391 7.285932 7.315679 6.149342 5.659656 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.713123 0.000000 11.020598 2.156927 0.000000 10.269644 2.152692 2.186612 0.000000 11.244039 4.225579 2.702148 2.714778 0.000000 5.917321 4.753572 5.649748 5.787592 6.531583 0.000000 8.721578 5.420831 5.294039 3.950553 3.660483 5.880473 0.000000 7.699561 4.954985 5.377570 3.834750 4.398363 5.182201 1.364249 0.000000 7.358453 7.009460 7.164755 5.916114 5.694509 6.005972 2.195382 2.260099 0.000000 10.081851 4.505194 3.464237 3.123636 1.432029 5.738182 2.526678 3.363460 4.373823 0.000000 8.887964 3.722238 3.167770 3.060732 2.475713 4.208186 2.866649 3.134456 4.301934 1.540471 0.000000 9.926678 4.909778 4.334061 3.130736 2.343207 6.333857 1.455979 2.457715 3.611587 1.559668 2.536807 0.000000 10.621360 5.920307 4.650706 4.636225 2.397601 6.471844 3.228737 4.327892 4.605046 1.535466 2.561839 2.539510 0.000000 8.744854 2.385595 2.399451 2.405118 3.010145 3.671246 3.714069 3.528723 5.158289 2.633028 1.414858 3.373693 3.879400 0.000000 8.013738 4.771906 4.426573 4.378972 3.703366 3.672755 3.137121 3.339761 3.824526 2.509990 1.402255 3.343240 2.867272 2.399525 0.000000 7.733216 2.623182 3.356588 3.471226 4.396679 2.379694 4.538453 4.023702 5.513079 3.892775 2.441144 4.545183 4.977376 1.399079 2.754565 0.000000 6.907966 4.910468 5.023095 5.052356 4.902785 2.421701 4.081724 3.864147 4.291929 3.817010 2.452152 4.524494 4.239860 2.799230 1.387183 2.405023 0.000000 6.741422 4.001334 4.577790 4.665990 5.170338 1.391316 4.677750 4.155929 5.115689 4.347560 2.817397 5.005395 5.119264 2.417084 2.385043 1.384414 1.385458 0.000000 9.867178 1.360006 1.359098 1.353415 2.884797 4.834710 4.422389 4.249169 6.189669 3.183165 2.595391 3.727626 4.596035 1.516307 3.834705 2.460701 4.310658 3.757507 0.000000 8.519779 6.630779 6.436038 5.265774 4.618329 6.313372 1.344445 2.208981 1.327501 3.337381 3.661351 2.527916 3.470029 4.711401 3.448599 5.380851 4.318152 5.200577 5.623251 0.000000 6.809272 6.037607 6.537710 5.120825 5.509383 5.271316 2.098397 1.320327 1.363096 4.306459 3.963047 3.493649 4.962619 4.471242 3.701821 4.693304 3.971390 4.446430 5.404819 2.100917 0.000000 4.529283 5.741035 6.804961 6.603691 7.439490 1.390359 6.101716 5.245009 5.762987 6.486455 5.030802 6.835801 7.172768 4.650958 4.317026 3.450016 3.015213 2.386662 5.840258 6.353755 5.017575 0.000000 4.029667 5.870845 7.008241 6.373538 7.310347 2.444351 5.346069 4.346670 4.763323 6.253654 4.955610 6.290439 6.991083 4.715404 4.278410 3.754550 3.211604 2.851938 5.879371 5.531807 3.926577 1.394351 0.000000 4.027178 6.906789 7.996642 7.936857 8.745338 2.364648 7.437830 6.588778 6.910339 7.796377 6.325884 8.201413 8.386286 5.943152 5.520791 4.679168 4.155443 3.603379 7.105021 7.588398 6.246158 1.393027 2.424522 0.000000 2.732787 7.135153 8.353758 7.563797 8.535543 3.700220 6.170531 5.120557 5.164514 7.414651 6.214200 7.284068 8.080114 6.054224 5.464774 5.136043 4.442166 4.231151 7.181945 6.168810 4.414236 2.407312 1.393273 2.794104 0.000000 2.733614 8.007518 9.198110 8.920517 9.793817 3.648624 8.053519 7.125225 7.196941 8.757126 7.355303 8.988193 9.316505 7.053043 6.486571 5.846022 5.168858 4.771270 8.214937 8.068311 6.566835 2.408537 2.799152 1.391625 2.426145 0.000000 1.768461 8.092110 9.339535 8.742172 9.685083 4.149132 7.485437 6.480766 6.411461 8.574069 7.291099 8.569565 9.164722 7.083662 6.446156 6.017951 5.269311 5.004655 8.232670 7.425848 5.763569 2.760826 2.403145 2.400135 1.390291 1.391811 0.000000 10.098432 4.297076 3.951040 2.332201 2.446131 6.442536 2.057894 2.548062 4.225383 2.176146 2.897150 1.086115 3.448785 3.280110 3.939019 4.462130 4.969101 5.166534 3.239291 3.329983 3.790176 6.974466 6.414084 8.364858 7.423178 9.162782 8.733595 0.000000 10.777817 5.854778 5.064335 3.933391 2.692481 7.368075 2.076684 3.276108 3.994476 2.173948 3.461986 1.089902 2.617338 4.392141 4.172316 5.604776 5.432974 6.029324 4.638190 2.752839 4.150781 7.846145 7.263888 9.197082 8.192031 9.948764 9.485507 1.770979 0.000000 10.869508 6.034848 4.586537 5.058336 2.742822 6.361915 4.164831 5.126823 5.405560 2.171707 2.769687 3.494684 1.092612 3.985894 2.940222 4.976143 4.192007 5.062610 4.749303 4.385543 5.728898 7.190806 7.216385 8.318389 8.369336 9.339094 9.345872 4.298950 3.667224 0.000000 10.050040 6.528391 5.510254 5.286629 3.361479 6.418725 2.979246 4.108053 3.869543 2.207139 2.918465 2.787138 1.089528 4.327936 2.753366 5.246747 4.049502 5.131754 5.262673 2.804494 4.465289 6.936432 6.650245 8.108257 7.617660 8.922550 8.688764 3.832801 2.836267 1.771406 0.000000 11.581544 6.518249 5.087957 4.994796 2.519851 7.522281 3.679842 4.912851 5.165788 2.137490 3.478726 2.770708 1.091362 4.697338 3.936732 5.902411 5.317476 6.154820 5.161994 3.906315 5.601006 8.220281 7.977820 9.454337 9.036467 10.366092 10.162911 3.621598 2.423475 1.777610 1.762522 0.000000 8.339374 5.768810 5.219169 5.129997 3.989907 4.530197 3.135661 3.650387 3.537118 2.672346 2.150966 3.430251 2.459295 3.386588 1.079450 3.833563 2.112781 3.349243 4.733166 3.059820 3.808182 5.015677 4.882299 6.134808 5.918100 6.991108 6.881186 4.257182 4.033946 2.577471 2.003982 3.507142 0.000000 7.860252 2.221113 3.514587 3.689479 5.090620 2.565269 5.390745 4.729166 6.379933 4.788333 3.427359 5.357152 5.962995 2.165351 3.834470 1.080262 3.370332 2.121512 2.639354 6.312157 5.424133 3.631346 4.048837 4.729392 5.375297 5.903556 6.157810 5.097730 6.424403 5.946194 6.292279 6.839390 4.913160 0.000000 11.578571 4.385147 2.537838 3.274416 0.965928 6.546654 4.428660 5.142246 6.336046 1.964025 2.696710 3.207190 2.536348 3.174342 3.819301 4.474733 4.960229 5.219819 3.089750 5.283779 6.191018 7.573110 7.614197 8.813285 8.894849 9.941792 9.961890 3.384124 3.537248 2.475234 3.587178 2.717779 4.107827 5.150889 0.000000 6.383035 5.954101 6.082023 6.110858 5.832756 2.672528 4.679768 4.474373 4.400622 4.658634 3.429061 5.304052 4.826097 3.882113 2.153096 3.387933 1.082923 2.148275 5.393126 4.625334 4.272829 2.905912 3.142647 3.807965 4.164444 4.691235 4.823271 5.850249 6.132515 4.736123 4.434707 5.903579 2.437391 4.261543 5.868076 0.000000 9.349474 7.347436 6.868926 5.871381 4.735964 7.076685 2.131276 3.236310 2.152394 3.510190 4.125699 2.858307 3.198179 5.341448 3.885465 6.118944 4.897366 5.919913 6.228257 1.078084 3.157497 7.180756 6.444555 8.375657 7.078087 8.876461 8.279873 3.814250 2.718962 4.128075 2.396229 3.442422 3.244810 7.101122 5.336865 5.132774 0.000000 5.901641 6.317675 7.119121 5.678594 6.400977 5.130064 3.138916 2.100125 2.154240 5.237690 4.686161 4.479745 5.957150 4.967263 4.342758 4.914395 4.287753 4.566933 5.895629 3.142505 1.078824 4.629030 3.368435 5.763681 3.608277 5.910082 4.971893 4.640991 5.185398 6.657206 5.459841 6.645115 4.558689 5.505177 7.058276 4.479390 4.170151 0.000000 4.877923 5.218691 6.296754 5.458080 6.424256 2.713999 4.332264 3.282193 3.954322 5.368775 4.168670 5.278328 6.202334 3.979567 3.654456 3.250707 2.865102 2.590180 5.106736 4.634262 2.983579 2.160208 1.081970 3.408079 2.145150 3.881109 3.382903 5.367345 6.255056 6.538854 5.898588 7.139020 4.289454 3.672491 6.814805 3.069383 5.598867 2.532585 0.000000 4.889035 7.102692 8.100047 8.317582 9.043565 2.563059 8.123851 7.355533 7.744348 8.183739 6.674137 8.758711 8.729811 6.229063 5.893719 4.919100 4.513828 3.892521 7.349829 8.316201 7.116686 2.145625 3.400150 1.083044 3.877045 2.155584 3.388847 8.926143 9.761079 8.531644 8.525522 9.811772 6.531376 4.887582 9.000331 4.181737 9.050216 6.719228 4.296240 0.000000 2.874542 7.508016 8.733638 7.693867 8.699902 4.586623 5.968282 4.876339 4.767194 7.547277 6.503900 7.196237 8.220378 6.433670 5.818107 5.686120 4.990637 4.901222 7.498639 5.891978 4.016921 3.389810 2.148932 3.876710 1.082608 3.407080 2.154436 7.319360 8.035857 8.638060 7.699194 9.105421 6.183891 5.969450 9.160633 4.760336 6.823730 3.066584 2.467887 4.959650 0.000000 2.874429 8.934517 10.127781 9.943168 10.796820 4.513424 9.115116 8.203159 8.199610 9.769128 8.351275 10.046568 10.279852 8.038031 7.448555 6.794658 6.105210 5.713432 9.189573 9.089881 7.617387 3.391671 3.881534 2.150235 3.406338 1.082388 2.155153 10.233471 11.002385 10.248348 9.874261 11.340653 7.922488 6.798675 10.902923 5.559453 9.868466 6.945019 4.963485 2.488283 4.300597 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027219 0.1008679 0.0860278 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= 704 704 704 704 704 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2670.3497843269 42 42 42 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 -0.0513611318 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 719 A 692 A 692 1109 719 102 102 2681.5938111758 42 42 42 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 -0.0524354554 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 719 A 692 A 692 1109 719 102 102 2686.7914556737 42 42 42 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 -0.0528041417 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 719 A 692 A 692 1109 719 102 102 2703.3147276510 42 42 42 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 -0.0532298995 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 719 A 692 A 692 1109 719 102 102 2687.2287432194 42 42 42 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 -0.0523228994 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 719 A 692 A 692 1109 719 102 102 2696.3728957566 42 42 42 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 -0.0531341818 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 719 A 692 A 692 1109 719 102 102 2693.1375332684 42 42 42 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 -0.0528955609 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 719 A 692 A 692 1109 719 102 102 2697.6429913949 42 42 42 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 -0.0531799479 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 719 A 692 A 692 1109 719 102 102 2694.9512703311 42 42 42 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 -0.0530355166 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 719 A 692 A 692 1109 719 102 102 2695.9458747898 42 42 42 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 -0.0531304313 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 719 A 692 A 692 1109 719 102 102 2696.0141609854 42 42 42 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 -0.0531130820 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 719 A 692 A 692 1109 719 102 102 2695.6498472657 42 42 42 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 -0.0530817356 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 719 A 692 A 692 1109 719 102 102 2695.1361237314 42 42 42 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 -0.0530265202 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 719 A 692 A 692 1109 719 102 102 2696.1497987538 42 42 42 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 -0.0530719072 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 719 A 692 A 692 1109 719 102 102 2698.8786876138 42 42 42 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 -0.0531663040 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 719 A 692 A 692 1109 719 102 102 2698.5596618746 42 42 42 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 -0.0531433075 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 719 A 692 A 692 1109 719 102 102 2698.6931297310 42 42 42 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 -0.0531395538 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 719 A 692 A 692 1109 719 102 102 2699.0979675885 42 42 42 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 -0.0531466537 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 719 A 692 A 692 1109 719 102 102 2698.5912928089 42 42 42 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 -0.0531432087 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 719 A 692 A 692 1109 719 102 102 2698.9920323644 42 42 42 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 -0.0531562617 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 719 A 692 A 692 1109 719 102 102 2699.0530041465 42 42 42 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 -0.0531507600 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 719 A 692 A 692 1109 719 102 102 2698.9435407568 42 42 42 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 -0.0531526496 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.97D-07 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.23997418140 -1769.47621752063 -0.236243339228 -1769.78118068294 -0.304963162304 -1769.80127248428 -0.020091801346 -1769.80942315761 -0.008150673326 -1769.80994842370 -0.000525266089 -1769.81000299541 -0.000054571708 -1769.81000599855 -0.000003003143 -1769.81000626992 -0.000000271370 -1769.81000630435 -0.000000034430 -1769.81000630682 -0.000000002472 -1769.81000630730 -0.000000000483 -1769.81000630735 -0.000000000047 -1769.81000630740 -0.000000000054 -1769.81000630747 -0.000000000066 -1769.81000631 15 1.764561869908e+03 -9.536985443688e+03 3.314383604400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. -1.00666647e+00 6.46789648e-01 2.14547076e+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 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014129374 0.006227390 0.002192068 -0.004406967 -0.013571233 0.008790104 0.012288081 -0.005117841 -0.010493789 0.008733855 0.010088432 0.009413593 0.013006668 -0.005722710 0.002258107 0.000968300 -0.012705849 -0.000914597 0.012185940 0.002871253 -0.004045337 -0.004183246 -0.014809213 0.011131908 -0.010793467 0.010711781 -0.001798339 -0.009117532 0.006926259 -0.001873502 0.002103906 -0.000407070 -0.001528738 0.008728775 0.000173656 0.003681635 0.000928738 0.004158683 -0.005360428 -0.000947268 0.000440350 -0.000279750 -0.001363272 0.004065364 -0.004345439 -0.001017932 -0.004843825 0.001676329 -0.002829310 0.002773879 -0.003708519 0.006477343 0.003742121 0.000533785 -0.011576588 0.006322012 -0.004498363 0.011017002 0.008761882 -0.008807038 -0.017489155 -0.000604900 0.007419035 -0.007378163 0.003565333 0.000009650 0.003919000 0.002582876 0.003445283 -0.000212152 -0.004260912 -0.002335193 0.000316271 0.004133779 0.002997402 -0.003853988 -0.002809832 -0.002574123 0.007417126 -0.003277460 -0.001059169 -0.000075986 -0.002661911 -0.000505257 -0.000057644 0.000181698 -0.001570010 -0.000012759 -0.002325314 -0.000165328 -0.001086509 0.000298722 0.001445077 0.001781560 -0.000447342 0.001301227 0.000514670 0.000599575 0.000729089 0.000142374 -0.000183105 0.000212440 0.000562381 -0.002278238 -0.001142157 -0.001066961 -0.000751083 0.000727554 0.000511830 -0.001112951 -0.000341423 -0.000458156 -0.000603050 0.000027120 0.000703099 -0.000508588 -0.000678495 0.001394542 -0.000446650 -0.000366259 -0.000482081 0.000861425 0.000641895 -0.001162951 -0.000037393 -0.000242048 0.017489155 0.005467868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81563395927 -1769.81569520921 -0.000061249943 -1769.81569520614 0.000000003067 -1769.81569571149 -0.000000505350 -1769.81569571872 -0.000000007231 -1769.81569572198 -0.000000003253 -1769.81569572211 -0.000000000134 -1769.81569572197 0.000000000146 -1769.81569572223 -0.000000000263 -1769.81569572 9 1.763747532142e+03 -9.557580594258e+03 3.325117196811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT310771.600S Wed Sep 15 01:18:25 2021 -1.26224211e+00 6.99960770e-01 2.30819218e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8156957 6.673E-9 6.459E-6 -6.5026565,0.4155317,6.0871248,18.1797671,-7.1620063,-1.2045389 C01 [X(C18H15Cl1F3N3O2)] 1.133523 0.9230916 -2.2965145 -0.000005913 0.000002449 -0.000009140 -0.000003171 -0.000002818 0.000017916 -0.000005105 0.000004573 0.000019763 -0.000004578 0.000007061 0.000010814 -0.000000464 0.000004271 0.000008953 0.000001712 -0.000001474 0.000006091 0.000004354 0.000013315 0.000001586 -0.000010227 0.000011587 -0.000001129 0.000009868 0.000016302 0.000007735 -0.000002333 0.000001154 -0.000003032 0.000005208 -0.000001664 0.000003564 -0.000005310 0.000002805 0.000006110 0.000005097 -0.000007497 0.000001563 0.000002309 -0.000005704 0.000013745 0.000000225 -0.000002785 0.000000857 0.000001480 0.000002285 0.000007797 -0.000003122 -0.000006144 0.000002444 0.000001181 0.000000469 0.000000123 0.000006192 0.000010391 -0.000007308 -0.000013294 -0.000014895 -0.000020227 0.000002024 -0.000012505 -0.000020641 0.000000961 -0.000002717 0.000000337 0.000001068 -0.000001567 -0.000004380 0.000002446 -0.000003216 -0.000001069 -0.000002918 0.000003585 -0.000005025 -0.000001502 -0.000001993 -0.000003044 0.000004063 -0.000002942 -0.000008611 -0.000004346 0.000003854 0.000000157 -0.000000388 0.000003802 -0.000001653 0.000003639 -0.000005853 0.000002543 0.000004036 -0.000004447 -0.000003686 0.000000935 -0.000002246 -0.000000558 0.000001846 -0.000007363 -0.000002591 -0.000000572 0.000001621 0.000007780 0.000001676 0.000002346 0.000005820 0.000003466 -0.000006283 -0.000002524 -0.000000099 0.000000042 -0.000009576 -0.000003815 0.000006776 -0.000007059 0.000001110 0.000001560 -0.000003689 0.000003723 -0.000005191 0.000002126 -0.000002823 0.000003028 -0.000009221 0.000001363 -0.000003973 -0.000003661 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization mefentrifluconazole CONF80 water EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF80/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7685 1.36 1.3591 1.3534 1.432 0.9659 1.3913 1.3904 1.3642 1.456 1.3444 1.3203 1.3275 1.3631 1.5405 1.5597 1.5355 1.4149 1.4023 1.0861 1.0899 1.0926 1.0895 1.0914 1.3991 1.5163 1.3872 1.0794 1.3844 1.0803 1.3855 1.0829 1.0781 1.0788 1.3944 1.393 1.3933 1.082 1.3916 1.083 1.3903 1.0826 1.3918 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4095 118.1843 121.2232 109.2745 128.9846 102.8114 102.6665 112.7391 103.0329 107.7423 109.826 112.7881 110.2643 125.9309 116.9898 116.8081 113.7847 107.2031 108.4583 109.3651 108.9776 108.95 110.314 113.3613 107.721 108.5393 108.9641 107.8343 120.3422 124.5771 115.0794 123.0634 119.5957 117.3171 120.5372 121.1666 118.2831 118.6795 120.8095 120.4979 118.0342 121.4135 120.5187 104.9804 104.999 111.9587 107.437 113.0088 113.7599 110.4973 122.8519 126.6422 114.7465 121.8523 123.3965 122.7504 116.3272 120.8759 119.4399 120.947 119.6128 119.75 119.5949 120.655 119.3859 119.9187 120.6948 119.1499 120.1989 120.65 119.3173 119.2861 121.3966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 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179.0799 0.4229 172.0341 -69.6708 53.1932 -7.5426 110.7525 -126.3834 -0.2937 178.3959 -178.5117 0.1779 -179.9244 2.153 -1.2294 -179.1519 -179.5968 -1.7455 1.7094 179.5607 -177.8485 2.35 -0.4225 179.7761 177.6912 -2.373 0.1065 -179.9578 0.3794 -179.8925 -179.8165 -0.0884 0.2468 179.8519 -179.6882 -0.0831 179.9846 -0.0267 0.2587 -179.7526 179.7001 -0.2886 0.0968 -179.8919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00314 0.00466 0.00515 0.00763 0.00869 0.00934 0.01125 0.01247 0.01688 0.01735 0.01766 0.01812 0.01842 0.01996 0.02128 0.02168 0.02440 0.02483 0.02493 0.02657 0.02671 0.02693 0.02797 0.02975 0.03061 0.03506 0.03772 0.04263 0.04482 0.04574 0.05135 0.05638 0.05968 0.06911 0.07026 0.07308 0.08267 0.08774 0.10946 0.11056 0.11205 0.11299 0.11401 0.11695 0.11754 0.11899 0.12026 0.12220 0.12436 0.12677 0.12731 0.14592 0.14951 0.15285 0.16339 0.17332 0.17489 0.17545 0.17972 0.18423 0.19187 0.19379 0.19652 0.20507 0.21530 0.21839 0.22234 0.22742 0.23769 0.24501 0.24736 0.24797 0.25341 0.25521 0.26597 0.27399 0.28879 0.29797 0.30764 0.31822 0.31969 0.32134 0.33623 0.33967 0.34345 0.34423 0.34830 0.35314 0.35629 0.35881 0.36024 0.36185 0.36280 0.36304 0.36420 0.36602 0.37104 0.37146 0.37537 0.38384 0.40111 0.41039 0.41445 0.42334 0.43469 0.45932 0.46717 0.46957 0.47244 0.48375 0.49041 0.49229 0.51000 0.51641 0.52213 0.53533 0.55372 0.62540 0.88497 Angle between quadratic step and forces= 70.76 degrees. 1 2 0.00051376 0.00000012 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.34191 2.57004 2.56832 2.55758 2.70614 1.82534 2.62921 2.62740 2.57806 2.75140 2.54063 2.49506 2.50861 2.57588 2.91107 2.94735 2.90161 2.67369 2.64988 2.05246 2.05962 2.06474 2.05891 2.06237 2.64388 2.86540 2.62140 2.03986 2.61616 2.04140 2.61814 2.04643 2.03728 2.03868 2.63494 2.63244 2.63290 2.04463 2.62979 2.04666 2.62727 2.04583 2.63014 2.04542 1.89210 2.06271 2.11574 1.90720 2.25121 1.79440 1.79187 1.96767 1.79826 1.88046 1.91683 1.96852 1.92447 2.19791 2.04186 2.03869 1.98592 1.87105 1.89296 1.90878 1.90202 1.90154 1.92534 1.97853 1.88009 1.89437 1.90178 1.88206 2.10037 2.17428 2.00851 2.14786 2.08734 2.04757 2.10377 2.11476 2.06443 2.07135 2.10852 2.10308 2.06009 2.11907 2.10345 1.83225 1.83258 1.95405 1.87513 1.97238 1.98548 1.92854 2.14417 2.21032 2.00270 2.12672 2.15368 2.14240 2.03029 2.10968 2.08462 2.11092 2.08764 2.09003 2.08732 2.10583 2.08368 2.09298 2.10652 2.07956 2.09787 2.10574 2.08248 2.08194 2.11877 1.16547 -3.05254 -1.01797 2.14415 -1.03404 -0.44535 2.73926 -3.01714 -0.00731 1.60642 -0.50630 -2.55705 -1.37494 2.79552 0.74478 0.01139 3.13547 3.00793 -0.15117 0.00107 -3.12722 -0.00996 -3.13322 0.00547 3.13353 0.57038 -2.67939 -1.42399 1.60942 2.70506 -0.54471 -2.86646 -0.77495 1.30206 -0.76604 1.32547 -2.88070 1.41371 -2.77797 -0.70096 1.23724 -2.91748 -0.83659 -0.94570 1.18278 -3.01952 -3.09558 -0.96711 1.11378 3.00887 -0.12497 -0.02472 3.12463 -3.01129 0.09852 0.03220 -3.14118 -0.00901 -3.12716 3.12553 0.00738 3.00256 -1.21599 0.92840 -0.13164 1.93300 -2.20581 -0.00513 3.11360 -3.11562 0.00311 -3.14027 0.03758 -0.02146 -3.12679 -3.13456 -0.03046 0.02983 3.13393 -3.10404 0.04102 -0.00737 3.13768 3.10130 -0.04142 0.00186 -3.14086 0.00662 -3.13972 -3.13839 -0.00154 0.00431 3.13901 -3.13615 -0.00145 3.14132 -0.00047 0.00451 -3.13728 3.13636 -0.00504 0.00169 -3.13971 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -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 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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 0.00003 0.00004 -0.00006 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00007 -0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00037 0.00033 0.00035 -0.00049 -0.00042 0.00021 0.00017 0.00000 -0.00003 0.00008 0.00011 0.00008 0.00012 0.00014 0.00012 0.00013 -0.00001 0.00010 -0.00004 -0.00008 0.00005 -0.00017 -0.00002 0.00016 0.00003 -0.00007 -0.00012 0.00001 -0.00004 -0.00007 -0.00012 -0.00028 -0.00030 -0.00031 -0.00030 -0.00032 -0.00034 -0.00025 -0.00026 -0.00028 -0.00004 -0.00005 -0.00004 -0.00007 -0.00008 -0.00007 -0.00011 -0.00012 -0.00011 -0.00008 -0.00005 -0.00004 0.00000 0.00008 0.00008 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00016 0.00018 0.00020 0.00019 0.00021 0.00024 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00001 0.00009 0.00002 -0.00008 -0.00001 -0.00008 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00004 -0.00006 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00007 -0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00037 0.00033 0.00035 -0.00049 -0.00042 0.00021 0.00017 0.00000 -0.00003 0.00008 0.00011 0.00008 0.00012 0.00014 0.00012 0.00013 -0.00001 0.00010 -0.00004 -0.00008 0.00005 -0.00017 -0.00002 0.00016 0.00003 -0.00007 -0.00012 0.00001 -0.00004 -0.00007 -0.00012 -0.00028 -0.00030 -0.00031 -0.00030 -0.00032 -0.00034 -0.00025 -0.00026 -0.00028 -0.00004 -0.00005 -0.00004 -0.00007 -0.00008 -0.00007 -0.00011 -0.00012 -0.00011 -0.00008 -0.00005 -0.00004 0.00000 0.00008 0.00008 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00016 0.00018 0.00020 0.00019 0.00021 0.00024 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00001 0.00009 0.00002 -0.00008 -0.00001 -0.00008 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 3.34194 2.57008 2.56827 2.55760 2.70614 1.82534 2.62922 2.62740 2.57806 2.75137 2.54063 2.49503 2.50860 2.57588 2.91108 2.94734 2.90160 2.67371 2.64988 2.05246 2.05962 2.06474 2.05890 2.06237 2.64388 2.86538 2.62140 2.03986 2.61616 2.04140 2.61812 2.04643 2.03729 2.03868 2.63494 2.63244 2.63291 2.04463 2.62979 2.04666 2.62727 2.04583 2.63014 2.04542 1.89209 2.06264 2.11573 1.90720 2.25122 1.79440 1.79187 1.96769 1.79819 1.88044 1.91681 1.96854 1.92453 2.19792 2.04184 2.03868 1.98595 1.87104 1.89298 1.90875 1.90199 1.90155 1.92533 1.97856 1.88010 1.89435 1.90178 1.88205 2.10036 2.17427 2.00854 2.14787 2.08734 2.04757 2.10378 2.11476 2.06442 2.07134 2.10853 2.10309 2.06011 2.11903 2.10346 1.83224 1.83256 1.95405 1.87514 1.97243 1.98545 1.92854 2.14416 2.21033 2.00271 2.12673 2.15366 2.14238 2.03031 2.10968 2.08462 2.11091 2.08765 2.09003 2.08732 2.10583 2.08367 2.09298 2.10653 2.07955 2.09787 2.10574 2.08248 2.08193 2.11878 1.16585 -3.05221 -1.01762 2.14366 -1.03446 -0.44514 2.73943 -3.01714 -0.00734 1.60650 -0.50620 -2.55697 -1.37482 2.79567 0.74490 0.01152 3.13547 3.00803 -0.15121 0.00099 -3.12717 -0.01012 -3.13324 0.00563 3.13356 0.57031 -2.67951 -1.42398 1.60939 2.70499 -0.54483 -2.86674 -0.77524 1.30175 -0.76634 1.32515 -2.88104 1.41346 -2.77823 -0.70124 1.23720 -2.91753 -0.83663 -0.94576 1.18270 -3.01959 -3.09569 -0.96723 1.11367 3.00878 -0.12502 -0.02476 3.12463 -3.01121 0.09861 0.03223 -3.14114 -0.00900 -3.12716 3.12551 0.00735 3.00272 -1.21581 0.92860 -0.13145 1.93321 -2.20557 -0.00514 3.11359 -3.11563 0.00309 -3.14020 0.03759 -0.02137 -3.12677 -3.13464 -0.03048 0.02975 3.13391 -3.10406 0.04101 -0.00735 3.13772 3.10131 -0.04140 0.00183 -3.14088 0.00662 -3.13972 -3.13840 -0.00155 0.00431 3.13902 -3.13615 -0.00144 3.14130 -0.00049 0.00449 -3.13730 3.13638 -0.00502 0.00171 -3.13969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002353 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.029483e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2698.9435407568 42 42 42 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 -0.0531526496 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.713123 0.000000 11.020598 2.156927 0.000000 10.269644 2.152692 2.186612 0.000000 11.244039 4.225579 2.702148 2.714778 0.000000 5.917321 4.753572 5.649748 5.787592 6.531583 0.000000 8.721578 5.420831 5.294039 3.950553 3.660483 5.880473 0.000000 7.699561 4.954985 5.377570 3.834750 4.398363 5.182201 1.364249 0.000000 7.358453 7.009460 7.164755 5.916114 5.694509 6.005972 2.195382 2.260099 0.000000 10.081851 4.505194 3.464237 3.123636 1.432029 5.738182 2.526678 3.363460 4.373823 0.000000 8.887964 3.722238 3.167770 3.060732 2.475713 4.208186 2.866649 3.134456 4.301934 1.540471 0.000000 9.926678 4.909778 4.334061 3.130736 2.343207 6.333857 1.455979 2.457715 3.611587 1.559668 2.536807 0.000000 10.621360 5.920307 4.650706 4.636225 2.397601 6.471844 3.228737 4.327892 4.605046 1.535466 2.561839 2.539510 0.000000 8.744854 2.385595 2.399451 2.405118 3.010145 3.671246 3.714069 3.528723 5.158289 2.633028 1.414858 3.373693 3.879400 0.000000 8.013738 4.771906 4.426573 4.378972 3.703366 3.672755 3.137121 3.339761 3.824526 2.509990 1.402255 3.343240 2.867272 2.399525 0.000000 7.733216 2.623182 3.356588 3.471226 4.396679 2.379694 4.538453 4.023702 5.513079 3.892775 2.441144 4.545183 4.977376 1.399079 2.754565 0.000000 6.907966 4.910468 5.023095 5.052356 4.902785 2.421701 4.081724 3.864147 4.291929 3.817010 2.452152 4.524494 4.239860 2.799230 1.387183 2.405023 0.000000 6.741422 4.001334 4.577790 4.665990 5.170338 1.391316 4.677750 4.155929 5.115689 4.347560 2.817397 5.005395 5.119264 2.417084 2.385043 1.384414 1.385458 0.000000 9.867178 1.360006 1.359098 1.353415 2.884797 4.834710 4.422389 4.249169 6.189669 3.183165 2.595391 3.727626 4.596035 1.516307 3.834705 2.460701 4.310658 3.757507 0.000000 8.519779 6.630779 6.436038 5.265774 4.618329 6.313372 1.344445 2.208981 1.327501 3.337381 3.661351 2.527916 3.470029 4.711401 3.448599 5.380851 4.318152 5.200577 5.623251 0.000000 6.809272 6.037607 6.537710 5.120825 5.509383 5.271316 2.098397 1.320327 1.363096 4.306459 3.963047 3.493649 4.962619 4.471242 3.701821 4.693304 3.971390 4.446430 5.404819 2.100917 0.000000 4.529283 5.741035 6.804961 6.603691 7.439490 1.390359 6.101716 5.245009 5.762987 6.486455 5.030802 6.835801 7.172768 4.650958 4.317026 3.450016 3.015213 2.386662 5.840258 6.353755 5.017575 0.000000 4.029667 5.870845 7.008241 6.373538 7.310347 2.444351 5.346069 4.346670 4.763323 6.253654 4.955610 6.290439 6.991083 4.715404 4.278410 3.754550 3.211604 2.851938 5.879371 5.531807 3.926577 1.394351 0.000000 4.027178 6.906789 7.996642 7.936857 8.745338 2.364648 7.437830 6.588778 6.910339 7.796377 6.325884 8.201413 8.386286 5.943152 5.520791 4.679168 4.155443 3.603379 7.105021 7.588398 6.246158 1.393027 2.424522 0.000000 2.732787 7.135153 8.353758 7.563797 8.535543 3.700220 6.170531 5.120557 5.164514 7.414651 6.214200 7.284068 8.080114 6.054224 5.464774 5.136043 4.442166 4.231151 7.181945 6.168810 4.414236 2.407312 1.393273 2.794104 0.000000 2.733614 8.007518 9.198110 8.920517 9.793817 3.648624 8.053519 7.125225 7.196941 8.757126 7.355303 8.988193 9.316505 7.053043 6.486571 5.846022 5.168858 4.771270 8.214937 8.068311 6.566835 2.408537 2.799152 1.391625 2.426145 0.000000 1.768461 8.092110 9.339535 8.742172 9.685083 4.149132 7.485437 6.480766 6.411461 8.574069 7.291099 8.569565 9.164722 7.083662 6.446156 6.017951 5.269311 5.004655 8.232670 7.425848 5.763569 2.760826 2.403145 2.400135 1.390291 1.391811 0.000000 10.098432 4.297076 3.951040 2.332201 2.446131 6.442536 2.057894 2.548062 4.225383 2.176146 2.897150 1.086115 3.448785 3.280110 3.939019 4.462130 4.969101 5.166534 3.239291 3.329983 3.790176 6.974466 6.414084 8.364858 7.423178 9.162782 8.733595 0.000000 10.777817 5.854778 5.064335 3.933391 2.692481 7.368075 2.076684 3.276108 3.994476 2.173948 3.461986 1.089902 2.617338 4.392141 4.172316 5.604776 5.432974 6.029324 4.638190 2.752839 4.150781 7.846145 7.263888 9.197082 8.192031 9.948764 9.485507 1.770979 0.000000 10.869508 6.034848 4.586537 5.058336 2.742822 6.361915 4.164831 5.126823 5.405560 2.171707 2.769687 3.494684 1.092612 3.985894 2.940222 4.976143 4.192007 5.062610 4.749303 4.385543 5.728898 7.190806 7.216385 8.318389 8.369336 9.339094 9.345872 4.298950 3.667224 0.000000 10.050040 6.528391 5.510254 5.286629 3.361479 6.418725 2.979246 4.108053 3.869543 2.207139 2.918465 2.787138 1.089528 4.327936 2.753366 5.246747 4.049502 5.131754 5.262673 2.804494 4.465289 6.936432 6.650245 8.108257 7.617660 8.922550 8.688764 3.832801 2.836267 1.771406 0.000000 11.581544 6.518249 5.087957 4.994796 2.519851 7.522281 3.679842 4.912851 5.165788 2.137490 3.478726 2.770708 1.091362 4.697338 3.936732 5.902411 5.317476 6.154820 5.161994 3.906315 5.601006 8.220281 7.977820 9.454337 9.036467 10.366092 10.162911 3.621598 2.423475 1.777610 1.762522 0.000000 8.339374 5.768810 5.219169 5.129997 3.989907 4.530197 3.135661 3.650387 3.537118 2.672346 2.150966 3.430251 2.459295 3.386588 1.079450 3.833563 2.112781 3.349243 4.733166 3.059820 3.808182 5.015677 4.882299 6.134808 5.918100 6.991108 6.881186 4.257182 4.033946 2.577471 2.003982 3.507142 0.000000 7.860252 2.221113 3.514587 3.689479 5.090620 2.565269 5.390745 4.729166 6.379933 4.788333 3.427359 5.357152 5.962995 2.165351 3.834470 1.080262 3.370332 2.121512 2.639354 6.312157 5.424133 3.631346 4.048837 4.729392 5.375297 5.903556 6.157810 5.097730 6.424403 5.946194 6.292279 6.839390 4.913160 0.000000 11.578571 4.385147 2.537838 3.274416 0.965928 6.546654 4.428660 5.142246 6.336046 1.964025 2.696710 3.207190 2.536348 3.174342 3.819301 4.474733 4.960229 5.219819 3.089750 5.283779 6.191018 7.573110 7.614197 8.813285 8.894849 9.941792 9.961890 3.384124 3.537248 2.475234 3.587178 2.717779 4.107827 5.150889 0.000000 6.383035 5.954101 6.082023 6.110858 5.832756 2.672528 4.679768 4.474373 4.400622 4.658634 3.429061 5.304052 4.826097 3.882113 2.153096 3.387933 1.082923 2.148275 5.393126 4.625334 4.272829 2.905912 3.142647 3.807965 4.164444 4.691235 4.823271 5.850249 6.132515 4.736123 4.434707 5.903579 2.437391 4.261543 5.868076 0.000000 9.349474 7.347436 6.868926 5.871381 4.735964 7.076685 2.131276 3.236310 2.152394 3.510190 4.125699 2.858307 3.198179 5.341448 3.885465 6.118944 4.897366 5.919913 6.228257 1.078084 3.157497 7.180756 6.444555 8.375657 7.078087 8.876461 8.279873 3.814250 2.718962 4.128075 2.396229 3.442422 3.244810 7.101122 5.336865 5.132774 0.000000 5.901641 6.317675 7.119121 5.678594 6.400977 5.130064 3.138916 2.100125 2.154240 5.237690 4.686161 4.479745 5.957150 4.967263 4.342758 4.914395 4.287753 4.566933 5.895629 3.142505 1.078824 4.629030 3.368435 5.763681 3.608277 5.910082 4.971893 4.640991 5.185398 6.657206 5.459841 6.645115 4.558689 5.505177 7.058276 4.479390 4.170151 0.000000 4.877923 5.218691 6.296754 5.458080 6.424256 2.713999 4.332264 3.282193 3.954322 5.368775 4.168670 5.278328 6.202334 3.979567 3.654456 3.250707 2.865102 2.590180 5.106736 4.634262 2.983579 2.160208 1.081970 3.408079 2.145150 3.881109 3.382903 5.367345 6.255056 6.538854 5.898588 7.139020 4.289454 3.672491 6.814805 3.069383 5.598867 2.532585 0.000000 4.889035 7.102692 8.100047 8.317582 9.043565 2.563059 8.123851 7.355533 7.744348 8.183739 6.674137 8.758711 8.729811 6.229063 5.893719 4.919100 4.513828 3.892521 7.349829 8.316201 7.116686 2.145625 3.400150 1.083044 3.877045 2.155584 3.388847 8.926143 9.761079 8.531644 8.525522 9.811772 6.531376 4.887582 9.000331 4.181737 9.050216 6.719228 4.296240 0.000000 2.874542 7.508016 8.733638 7.693867 8.699902 4.586623 5.968282 4.876339 4.767194 7.547277 6.503900 7.196237 8.220378 6.433670 5.818107 5.686120 4.990637 4.901222 7.498639 5.891978 4.016921 3.389810 2.148932 3.876710 1.082608 3.407080 2.154436 7.319360 8.035857 8.638060 7.699194 9.105421 6.183891 5.969450 9.160633 4.760336 6.823730 3.066584 2.467887 4.959650 0.000000 2.874429 8.934517 10.127781 9.943168 10.796820 4.513424 9.115116 8.203159 8.199610 9.769128 8.351275 10.046568 10.279852 8.038031 7.448555 6.794658 6.105210 5.713432 9.189573 9.089881 7.617387 3.391671 3.881534 2.150235 3.406338 1.082388 2.155153 10.233471 11.002385 10.248348 9.874261 11.340653 7.922488 6.798675 10.902923 5.559453 9.868466 6.945019 4.963485 2.488283 4.300597 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027219 0.1008679 0.0860278 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.97D-07 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81569572229 -1769.81569572 1 1.763747530798e+03 -9.557580591246e+03 3.325117195144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13014 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.98D-14 1.00D-09 XBig12= 3.28D+02 7.76D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 5.98D+01 9.03D-01. 126 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 5.35D-01 6.63D-02. 126 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.32D-03 3.40D-03. 126 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 1.08D-05 2.11D-04. 124 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 2.28D-08 9.18D-06. 59 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 3.44D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 5.09D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 816 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.804 8.174 333.327 -0.392 4.137 284.298 457.336 10.573 363.588 6.532 7.508 309.493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154212.800S Wed Sep 15 03:02:35 2021 -1.26224249e+00 6.99960996e-01 2.30819173e+00 4.42804356e+02 8.17438612e+00 3.33327373e+02 -3.92117819e-01 4.13697932e+00 2.84297908e+02 -10.1364 -2.2601 -0.0013 -0.0012 -0.0002 5.1891 10.6467 24.1422 31.1010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2698.9435407568 42 42 42 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 -0.0531526496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.713123 0.000000 11.020598 2.156927 0.000000 10.269644 2.152692 2.186612 0.000000 11.244039 4.225579 2.702148 2.714778 0.000000 5.917321 4.753572 5.649748 5.787592 6.531583 0.000000 8.721578 5.420831 5.294039 3.950553 3.660483 5.880473 0.000000 7.699561 4.954985 5.377570 3.834750 4.398363 5.182201 1.364249 0.000000 7.358453 7.009460 7.164755 5.916114 5.694509 6.005972 2.195382 2.260099 0.000000 10.081851 4.505194 3.464237 3.123636 1.432029 5.738182 2.526678 3.363460 4.373823 0.000000 8.887964 3.722238 3.167770 3.060732 2.475713 4.208186 2.866649 3.134456 4.301934 1.540471 0.000000 9.926678 4.909778 4.334061 3.130736 2.343207 6.333857 1.455979 2.457715 3.611587 1.559668 2.536807 0.000000 10.621360 5.920307 4.650706 4.636225 2.397601 6.471844 3.228737 4.327892 4.605046 1.535466 2.561839 2.539510 0.000000 8.744854 2.385595 2.399451 2.405118 3.010145 3.671246 3.714069 3.528723 5.158289 2.633028 1.414858 3.373693 3.879400 0.000000 8.013738 4.771906 4.426573 4.378972 3.703366 3.672755 3.137121 3.339761 3.824526 2.509990 1.402255 3.343240 2.867272 2.399525 0.000000 7.733216 2.623182 3.356588 3.471226 4.396679 2.379694 4.538453 4.023702 5.513079 3.892775 2.441144 4.545183 4.977376 1.399079 2.754565 0.000000 6.907966 4.910468 5.023095 5.052356 4.902785 2.421701 4.081724 3.864147 4.291929 3.817010 2.452152 4.524494 4.239860 2.799230 1.387183 2.405023 0.000000 6.741422 4.001334 4.577790 4.665990 5.170338 1.391316 4.677750 4.155929 5.115689 4.347560 2.817397 5.005395 5.119264 2.417084 2.385043 1.384414 1.385458 0.000000 9.867178 1.360006 1.359098 1.353415 2.884797 4.834710 4.422389 4.249169 6.189669 3.183165 2.595391 3.727626 4.596035 1.516307 3.834705 2.460701 4.310658 3.757507 0.000000 8.519779 6.630779 6.436038 5.265774 4.618329 6.313372 1.344445 2.208981 1.327501 3.337381 3.661351 2.527916 3.470029 4.711401 3.448599 5.380851 4.318152 5.200577 5.623251 0.000000 6.809272 6.037607 6.537710 5.120825 5.509383 5.271316 2.098397 1.320327 1.363096 4.306459 3.963047 3.493649 4.962619 4.471242 3.701821 4.693304 3.971390 4.446430 5.404819 2.100917 0.000000 4.529283 5.741035 6.804961 6.603691 7.439490 1.390359 6.101716 5.245009 5.762987 6.486455 5.030802 6.835801 7.172768 4.650958 4.317026 3.450016 3.015213 2.386662 5.840258 6.353755 5.017575 0.000000 4.029667 5.870845 7.008241 6.373538 7.310347 2.444351 5.346069 4.346670 4.763323 6.253654 4.955610 6.290439 6.991083 4.715404 4.278410 3.754550 3.211604 2.851938 5.879371 5.531807 3.926577 1.394351 0.000000 4.027178 6.906789 7.996642 7.936857 8.745338 2.364648 7.437830 6.588778 6.910339 7.796377 6.325884 8.201413 8.386286 5.943152 5.520791 4.679168 4.155443 3.603379 7.105021 7.588398 6.246158 1.393027 2.424522 0.000000 2.732787 7.135153 8.353758 7.563797 8.535543 3.700220 6.170531 5.120557 5.164514 7.414651 6.214200 7.284068 8.080114 6.054224 5.464774 5.136043 4.442166 4.231151 7.181945 6.168810 4.414236 2.407312 1.393273 2.794104 0.000000 2.733614 8.007518 9.198110 8.920517 9.793817 3.648624 8.053519 7.125225 7.196941 8.757126 7.355303 8.988193 9.316505 7.053043 6.486571 5.846022 5.168858 4.771270 8.214937 8.068311 6.566835 2.408537 2.799152 1.391625 2.426145 0.000000 1.768461 8.092110 9.339535 8.742172 9.685083 4.149132 7.485437 6.480766 6.411461 8.574069 7.291099 8.569565 9.164722 7.083662 6.446156 6.017951 5.269311 5.004655 8.232670 7.425848 5.763569 2.760826 2.403145 2.400135 1.390291 1.391811 0.000000 10.098432 4.297076 3.951040 2.332201 2.446131 6.442536 2.057894 2.548062 4.225383 2.176146 2.897150 1.086115 3.448785 3.280110 3.939019 4.462130 4.969101 5.166534 3.239291 3.329983 3.790176 6.974466 6.414084 8.364858 7.423178 9.162782 8.733595 0.000000 10.777817 5.854778 5.064335 3.933391 2.692481 7.368075 2.076684 3.276108 3.994476 2.173948 3.461986 1.089902 2.617338 4.392141 4.172316 5.604776 5.432974 6.029324 4.638190 2.752839 4.150781 7.846145 7.263888 9.197082 8.192031 9.948764 9.485507 1.770979 0.000000 10.869508 6.034848 4.586537 5.058336 2.742822 6.361915 4.164831 5.126823 5.405560 2.171707 2.769687 3.494684 1.092612 3.985894 2.940222 4.976143 4.192007 5.062610 4.749303 4.385543 5.728898 7.190806 7.216385 8.318389 8.369336 9.339094 9.345872 4.298950 3.667224 0.000000 10.050040 6.528391 5.510254 5.286629 3.361479 6.418725 2.979246 4.108053 3.869543 2.207139 2.918465 2.787138 1.089528 4.327936 2.753366 5.246747 4.049502 5.131754 5.262673 2.804494 4.465289 6.936432 6.650245 8.108257 7.617660 8.922550 8.688764 3.832801 2.836267 1.771406 0.000000 11.581544 6.518249 5.087957 4.994796 2.519851 7.522281 3.679842 4.912851 5.165788 2.137490 3.478726 2.770708 1.091362 4.697338 3.936732 5.902411 5.317476 6.154820 5.161994 3.906315 5.601006 8.220281 7.977820 9.454337 9.036467 10.366092 10.162911 3.621598 2.423475 1.777610 1.762522 0.000000 8.339374 5.768810 5.219169 5.129997 3.989907 4.530197 3.135661 3.650387 3.537118 2.672346 2.150966 3.430251 2.459295 3.386588 1.079450 3.833563 2.112781 3.349243 4.733166 3.059820 3.808182 5.015677 4.882299 6.134808 5.918100 6.991108 6.881186 4.257182 4.033946 2.577471 2.003982 3.507142 0.000000 7.860252 2.221113 3.514587 3.689479 5.090620 2.565269 5.390745 4.729166 6.379933 4.788333 3.427359 5.357152 5.962995 2.165351 3.834470 1.080262 3.370332 2.121512 2.639354 6.312157 5.424133 3.631346 4.048837 4.729392 5.375297 5.903556 6.157810 5.097730 6.424403 5.946194 6.292279 6.839390 4.913160 0.000000 11.578571 4.385147 2.537838 3.274416 0.965928 6.546654 4.428660 5.142246 6.336046 1.964025 2.696710 3.207190 2.536348 3.174342 3.819301 4.474733 4.960229 5.219819 3.089750 5.283779 6.191018 7.573110 7.614197 8.813285 8.894849 9.941792 9.961890 3.384124 3.537248 2.475234 3.587178 2.717779 4.107827 5.150889 0.000000 6.383035 5.954101 6.082023 6.110858 5.832756 2.672528 4.679768 4.474373 4.400622 4.658634 3.429061 5.304052 4.826097 3.882113 2.153096 3.387933 1.082923 2.148275 5.393126 4.625334 4.272829 2.905912 3.142647 3.807965 4.164444 4.691235 4.823271 5.850249 6.132515 4.736123 4.434707 5.903579 2.437391 4.261543 5.868076 0.000000 9.349474 7.347436 6.868926 5.871381 4.735964 7.076685 2.131276 3.236310 2.152394 3.510190 4.125699 2.858307 3.198179 5.341448 3.885465 6.118944 4.897366 5.919913 6.228257 1.078084 3.157497 7.180756 6.444555 8.375657 7.078087 8.876461 8.279873 3.814250 2.718962 4.128075 2.396229 3.442422 3.244810 7.101122 5.336865 5.132774 0.000000 5.901641 6.317675 7.119121 5.678594 6.400977 5.130064 3.138916 2.100125 2.154240 5.237690 4.686161 4.479745 5.957150 4.967263 4.342758 4.914395 4.287753 4.566933 5.895629 3.142505 1.078824 4.629030 3.368435 5.763681 3.608277 5.910082 4.971893 4.640991 5.185398 6.657206 5.459841 6.645115 4.558689 5.505177 7.058276 4.479390 4.170151 0.000000 4.877923 5.218691 6.296754 5.458080 6.424256 2.713999 4.332264 3.282193 3.954322 5.368775 4.168670 5.278328 6.202334 3.979567 3.654456 3.250707 2.865102 2.590180 5.106736 4.634262 2.983579 2.160208 1.081970 3.408079 2.145150 3.881109 3.382903 5.367345 6.255056 6.538854 5.898588 7.139020 4.289454 3.672491 6.814805 3.069383 5.598867 2.532585 0.000000 4.889035 7.102692 8.100047 8.317582 9.043565 2.563059 8.123851 7.355533 7.744348 8.183739 6.674137 8.758711 8.729811 6.229063 5.893719 4.919100 4.513828 3.892521 7.349829 8.316201 7.116686 2.145625 3.400150 1.083044 3.877045 2.155584 3.388847 8.926143 9.761079 8.531644 8.525522 9.811772 6.531376 4.887582 9.000331 4.181737 9.050216 6.719228 4.296240 0.000000 2.874542 7.508016 8.733638 7.693867 8.699902 4.586623 5.968282 4.876339 4.767194 7.547277 6.503900 7.196237 8.220378 6.433670 5.818107 5.686120 4.990637 4.901222 7.498639 5.891978 4.016921 3.389810 2.148932 3.876710 1.082608 3.407080 2.154436 7.319360 8.035857 8.638060 7.699194 9.105421 6.183891 5.969450 9.160633 4.760336 6.823730 3.066584 2.467887 4.959650 0.000000 2.874429 8.934517 10.127781 9.943168 10.796820 4.513424 9.115116 8.203159 8.199610 9.769128 8.351275 10.046568 10.279852 8.038031 7.448555 6.794658 6.105210 5.713432 9.189573 9.089881 7.617387 3.391671 3.881534 2.150235 3.406338 1.082388 2.155153 10.233471 11.002385 10.248348 9.874261 11.340653 7.922488 6.798675 10.902923 5.559453 9.868466 6.945019 4.963485 2.488283 4.300597 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027219 0.1008679 0.0860278 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.97D-07 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81569572216 -1769.81569572 1 1.763747532062e+03 -9.557580589016e+03 3.325117191651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT1834.800S Wed Sep 15 03:03:54 2021 GINC-CIBELES2-327 PAULAPLA 15-Sep-2021 0 Wavefunction mefentrifluconazole CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8156957 RMSD=5.943e-09 Dipole=1.1335219,0.9230918,-2.2965148 Quadrupole=-6.5026582,0.4155392,6.087119,18.1797636,-7.1620077,-1.2045389 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.6391598957 0.4424788343 0.9103599271 0 2.4875021548 -2.8417597254 1.4227873657 0 4.000310511 -2.2798910344 -0.0083126363 0 3.5061978399 -0.9607776379 1.664130485 0 4.5151152683 0.3262659358 -0.5028081649 0 -1.5707010473 -2.0103160423 -0.9087641104 0 1.8355664009 2.4947816207 0.7287327366 0 0.9072403832 1.8539071283 1.4959787664 0 -0.0229409727 3.6305789067 0.453747757 0 3.2906826404 1.0330351678 -0.7307313653 0 2.0710885544 0.0965776994 -0.8239494938 0 3.1668529693 1.9386882486 0.5330022056 0 3.475399135 1.8958753428 -1.9873309453 0 1.9028686236 -1.1200271215 -0.1215261586 0 0.9779826052 0.5483044991 -1.5771959211 0 0.6819566421 -1.8014864988 -0.1706117916 0 -0.2371225685 -0.1192960094 -1.6230806993 0 -0.3800544196 -1.2906051633 -0.8970649281 0 2.9729861545 -1.7788343569 0.7270065988 0 1.2571106541 3.5409826396 0.1136020979 0 -0.1829254472 2.5717157491 1.2971003863 0 -2.7277231991 -1.3727198234 -0.475324079 0 -2.7096496768 -0.3025610451 0.4183464788 0 -3.9322563427 -1.8940800577 -0.942024007 0 -3.9135745903 0.2564661462 0.8417409005 0 -5.1357267842 -1.3410526259 -0.5148943358 0 -5.1120910971 -0.2682173909 0.3714487268 0 3.4050160404 1.3562168378 1.4182430645 0 3.8759885246 2.7621501579 0.4497889727 0 3.5154484533 1.264728468 -2.8783139472 0 2.6877655335 2.6364369008 -2.1225123725 0 4.4222637516 2.4293546603 -1.8877440956 0 1.0572996327 1.4713407782 -2.1312038494 0 0.5346575782 -2.7244037413 0.3711379384 0 4.7108531158 -0.2050661948 -1.2853618822 0 -1.0659749436 0.2762412881 -2.1969067883 0 1.7959180798 4.2035841227 -0.5443582415 0 -1.1172019364 2.3341945542 1.7814263473 0 -1.7748386832 0.1009584196 0.784351382 0 -3.9221003353 -2.7261014754 -1.6352926249 0 -3.9085362876 1.0887109137 1.5341166431 0 -6.0758283874 -1.7388958165 -0.8747455258 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2698.9435407568 42 42 42 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 -0.0531526496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.713123 0.000000 11.020598 2.156927 0.000000 10.269644 2.152692 2.186612 0.000000 11.244039 4.225579 2.702148 2.714778 0.000000 5.917321 4.753572 5.649748 5.787592 6.531583 0.000000 8.721578 5.420831 5.294039 3.950553 3.660483 5.880473 0.000000 7.699561 4.954985 5.377570 3.834750 4.398363 5.182201 1.364249 0.000000 7.358453 7.009460 7.164755 5.916114 5.694509 6.005972 2.195382 2.260099 0.000000 10.081851 4.505194 3.464237 3.123636 1.432029 5.738182 2.526678 3.363460 4.373823 0.000000 8.887964 3.722238 3.167770 3.060732 2.475713 4.208186 2.866649 3.134456 4.301934 1.540471 0.000000 9.926678 4.909778 4.334061 3.130736 2.343207 6.333857 1.455979 2.457715 3.611587 1.559668 2.536807 0.000000 10.621360 5.920307 4.650706 4.636225 2.397601 6.471844 3.228737 4.327892 4.605046 1.535466 2.561839 2.539510 0.000000 8.744854 2.385595 2.399451 2.405118 3.010145 3.671246 3.714069 3.528723 5.158289 2.633028 1.414858 3.373693 3.879400 0.000000 8.013738 4.771906 4.426573 4.378972 3.703366 3.672755 3.137121 3.339761 3.824526 2.509990 1.402255 3.343240 2.867272 2.399525 0.000000 7.733216 2.623182 3.356588 3.471226 4.396679 2.379694 4.538453 4.023702 5.513079 3.892775 2.441144 4.545183 4.977376 1.399079 2.754565 0.000000 6.907966 4.910468 5.023095 5.052356 4.902785 2.421701 4.081724 3.864147 4.291929 3.817010 2.452152 4.524494 4.239860 2.799230 1.387183 2.405023 0.000000 6.741422 4.001334 4.577790 4.665990 5.170338 1.391316 4.677750 4.155929 5.115689 4.347560 2.817397 5.005395 5.119264 2.417084 2.385043 1.384414 1.385458 0.000000 9.867178 1.360006 1.359098 1.353415 2.884797 4.834710 4.422389 4.249169 6.189669 3.183165 2.595391 3.727626 4.596035 1.516307 3.834705 2.460701 4.310658 3.757507 0.000000 8.519779 6.630779 6.436038 5.265774 4.618329 6.313372 1.344445 2.208981 1.327501 3.337381 3.661351 2.527916 3.470029 4.711401 3.448599 5.380851 4.318152 5.200577 5.623251 0.000000 6.809272 6.037607 6.537710 5.120825 5.509383 5.271316 2.098397 1.320327 1.363096 4.306459 3.963047 3.493649 4.962619 4.471242 3.701821 4.693304 3.971390 4.446430 5.404819 2.100917 0.000000 4.529283 5.741035 6.804961 6.603691 7.439490 1.390359 6.101716 5.245009 5.762987 6.486455 5.030802 6.835801 7.172768 4.650958 4.317026 3.450016 3.015213 2.386662 5.840258 6.353755 5.017575 0.000000 4.029667 5.870845 7.008241 6.373538 7.310347 2.444351 5.346069 4.346670 4.763323 6.253654 4.955610 6.290439 6.991083 4.715404 4.278410 3.754550 3.211604 2.851938 5.879371 5.531807 3.926577 1.394351 0.000000 4.027178 6.906789 7.996642 7.936857 8.745338 2.364648 7.437830 6.588778 6.910339 7.796377 6.325884 8.201413 8.386286 5.943152 5.520791 4.679168 4.155443 3.603379 7.105021 7.588398 6.246158 1.393027 2.424522 0.000000 2.732787 7.135153 8.353758 7.563797 8.535543 3.700220 6.170531 5.120557 5.164514 7.414651 6.214200 7.284068 8.080114 6.054224 5.464774 5.136043 4.442166 4.231151 7.181945 6.168810 4.414236 2.407312 1.393273 2.794104 0.000000 2.733614 8.007518 9.198110 8.920517 9.793817 3.648624 8.053519 7.125225 7.196941 8.757126 7.355303 8.988193 9.316505 7.053043 6.486571 5.846022 5.168858 4.771270 8.214937 8.068311 6.566835 2.408537 2.799152 1.391625 2.426145 0.000000 1.768461 8.092110 9.339535 8.742172 9.685083 4.149132 7.485437 6.480766 6.411461 8.574069 7.291099 8.569565 9.164722 7.083662 6.446156 6.017951 5.269311 5.004655 8.232670 7.425848 5.763569 2.760826 2.403145 2.400135 1.390291 1.391811 0.000000 10.098432 4.297076 3.951040 2.332201 2.446131 6.442536 2.057894 2.548062 4.225383 2.176146 2.897150 1.086115 3.448785 3.280110 3.939019 4.462130 4.969101 5.166534 3.239291 3.329983 3.790176 6.974466 6.414084 8.364858 7.423178 9.162782 8.733595 0.000000 10.777817 5.854778 5.064335 3.933391 2.692481 7.368075 2.076684 3.276108 3.994476 2.173948 3.461986 1.089902 2.617338 4.392141 4.172316 5.604776 5.432974 6.029324 4.638190 2.752839 4.150781 7.846145 7.263888 9.197082 8.192031 9.948764 9.485507 1.770979 0.000000 10.869508 6.034848 4.586537 5.058336 2.742822 6.361915 4.164831 5.126823 5.405560 2.171707 2.769687 3.494684 1.092612 3.985894 2.940222 4.976143 4.192007 5.062610 4.749303 4.385543 5.728898 7.190806 7.216385 8.318389 8.369336 9.339094 9.345872 4.298950 3.667224 0.000000 10.050040 6.528391 5.510254 5.286629 3.361479 6.418725 2.979246 4.108053 3.869543 2.207139 2.918465 2.787138 1.089528 4.327936 2.753366 5.246747 4.049502 5.131754 5.262673 2.804494 4.465289 6.936432 6.650245 8.108257 7.617660 8.922550 8.688764 3.832801 2.836267 1.771406 0.000000 11.581544 6.518249 5.087957 4.994796 2.519851 7.522281 3.679842 4.912851 5.165788 2.137490 3.478726 2.770708 1.091362 4.697338 3.936732 5.902411 5.317476 6.154820 5.161994 3.906315 5.601006 8.220281 7.977820 9.454337 9.036467 10.366092 10.162911 3.621598 2.423475 1.777610 1.762522 0.000000 8.339374 5.768810 5.219169 5.129997 3.989907 4.530197 3.135661 3.650387 3.537118 2.672346 2.150966 3.430251 2.459295 3.386588 1.079450 3.833563 2.112781 3.349243 4.733166 3.059820 3.808182 5.015677 4.882299 6.134808 5.918100 6.991108 6.881186 4.257182 4.033946 2.577471 2.003982 3.507142 0.000000 7.860252 2.221113 3.514587 3.689479 5.090620 2.565269 5.390745 4.729166 6.379933 4.788333 3.427359 5.357152 5.962995 2.165351 3.834470 1.080262 3.370332 2.121512 2.639354 6.312157 5.424133 3.631346 4.048837 4.729392 5.375297 5.903556 6.157810 5.097730 6.424403 5.946194 6.292279 6.839390 4.913160 0.000000 11.578571 4.385147 2.537838 3.274416 0.965928 6.546654 4.428660 5.142246 6.336046 1.964025 2.696710 3.207190 2.536348 3.174342 3.819301 4.474733 4.960229 5.219819 3.089750 5.283779 6.191018 7.573110 7.614197 8.813285 8.894849 9.941792 9.961890 3.384124 3.537248 2.475234 3.587178 2.717779 4.107827 5.150889 0.000000 6.383035 5.954101 6.082023 6.110858 5.832756 2.672528 4.679768 4.474373 4.400622 4.658634 3.429061 5.304052 4.826097 3.882113 2.153096 3.387933 1.082923 2.148275 5.393126 4.625334 4.272829 2.905912 3.142647 3.807965 4.164444 4.691235 4.823271 5.850249 6.132515 4.736123 4.434707 5.903579 2.437391 4.261543 5.868076 0.000000 9.349474 7.347436 6.868926 5.871381 4.735964 7.076685 2.131276 3.236310 2.152394 3.510190 4.125699 2.858307 3.198179 5.341448 3.885465 6.118944 4.897366 5.919913 6.228257 1.078084 3.157497 7.180756 6.444555 8.375657 7.078087 8.876461 8.279873 3.814250 2.718962 4.128075 2.396229 3.442422 3.244810 7.101122 5.336865 5.132774 0.000000 5.901641 6.317675 7.119121 5.678594 6.400977 5.130064 3.138916 2.100125 2.154240 5.237690 4.686161 4.479745 5.957150 4.967263 4.342758 4.914395 4.287753 4.566933 5.895629 3.142505 1.078824 4.629030 3.368435 5.763681 3.608277 5.910082 4.971893 4.640991 5.185398 6.657206 5.459841 6.645115 4.558689 5.505177 7.058276 4.479390 4.170151 0.000000 4.877923 5.218691 6.296754 5.458080 6.424256 2.713999 4.332264 3.282193 3.954322 5.368775 4.168670 5.278328 6.202334 3.979567 3.654456 3.250707 2.865102 2.590180 5.106736 4.634262 2.983579 2.160208 1.081970 3.408079 2.145150 3.881109 3.382903 5.367345 6.255056 6.538854 5.898588 7.139020 4.289454 3.672491 6.814805 3.069383 5.598867 2.532585 0.000000 4.889035 7.102692 8.100047 8.317582 9.043565 2.563059 8.123851 7.355533 7.744348 8.183739 6.674137 8.758711 8.729811 6.229063 5.893719 4.919100 4.513828 3.892521 7.349829 8.316201 7.116686 2.145625 3.400150 1.083044 3.877045 2.155584 3.388847 8.926143 9.761079 8.531644 8.525522 9.811772 6.531376 4.887582 9.000331 4.181737 9.050216 6.719228 4.296240 0.000000 2.874542 7.508016 8.733638 7.693867 8.699902 4.586623 5.968282 4.876339 4.767194 7.547277 6.503900 7.196237 8.220378 6.433670 5.818107 5.686120 4.990637 4.901222 7.498639 5.891978 4.016921 3.389810 2.148932 3.876710 1.082608 3.407080 2.154436 7.319360 8.035857 8.638060 7.699194 9.105421 6.183891 5.969450 9.160633 4.760336 6.823730 3.066584 2.467887 4.959650 0.000000 2.874429 8.934517 10.127781 9.943168 10.796820 4.513424 9.115116 8.203159 8.199610 9.769128 8.351275 10.046568 10.279852 8.038031 7.448555 6.794658 6.105210 5.713432 9.189573 9.089881 7.617387 3.391671 3.881534 2.150235 3.406338 1.082388 2.155153 10.233471 11.002385 10.248348 9.874261 11.340653 7.922488 6.798675 10.902923 5.559453 9.868466 6.945019 4.963485 2.488283 4.300597 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027219 0.1008679 0.0860278 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.97D-07 NBFU= 688 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= 707 707 707 707 707 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81569572215 -1769.81569572 1 1.763747532062e+03 -9.557580589016e+03 3.325117191651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4247 280.21 0.0120 0.000 102 103 0.69223 -1769.65309177 2 Singlet-A 4.7922 258.72 0.1696 0.000 101 103 0.10426 102 104 0.66483 3 Singlet-A 4.9537 250.29 0.0280 0.000 98 103 -0.10714 98 104 0.16229 100 106 -0.16038 101 103 -0.27940 102 105 0.56394 102 106 0.13192 4 Singlet-A 5.1200 242.16 0.1598 0.000 98 104 -0.13679 100 104 -0.10226 101 103 0.54218 102 104 -0.16391 102 105 0.33743 5 Singlet-A 5.4146 228.98 0.0325 0.000 98 104 -0.10263 100 103 0.26767 101 104 0.26529 101 105 -0.12155 102 106 0.55891 6 Singlet-A 5.4890 225.88 0.0490 0.000 99 103 0.57837 100 103 -0.27044 101 103 0.14222 101 104 -0.10104 102 106 0.19268 7 Singlet-A 5.5649 222.80 0.0043 0.000 99 103 0.20550 100 103 0.26125 102 106 -0.13444 102 107 0.59547 8 Singlet-A 5.5869 221.92 0.1644 0.000 99 103 0.25088 100 103 0.47497 100 104 -0.10209 101 104 -0.20666 102 107 -0.33278 9 Singlet-A 5.6590 219.09 0.0242 0.000 97 103 0.14645 98 103 0.31993 99 103 0.15938 101 103 -0.14108 101 104 0.34478 102 106 -0.18222 102 108 -0.28747 102 109 -0.22160 10 Singlet-A 5.6630 218.94 0.0089 0.000 98 103 0.19531 101 104 0.28614 102 108 0.40886 102 109 0.36810 102 110 -0.13473 PT78981.700S Wed Sep 15 03:50:08 2021 GINC-CIBELES2-327 PAULAPLA 15-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8156957 RMSD=5.816e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.6391598957 0.4424788343 0.9103599271 0 2.4875021548 -2.8417597254 1.4227873657 0 4.000310511 -2.2798910344 -0.0083126363 0 3.5061978399 -0.9607776379 1.664130485 0 4.5151152683 0.3262659358 -0.5028081649 0 -1.5707010473 -2.0103160423 -0.9087641104 0 1.8355664009 2.4947816207 0.7287327366 0 0.9072403832 1.8539071283 1.4959787664 0 -0.0229409727 3.6305789067 0.453747757 0 3.2906826404 1.0330351678 -0.7307313653 0 2.0710885544 0.0965776994 -0.8239494938 0 3.1668529693 1.9386882486 0.5330022056 0 3.475399135 1.8958753428 -1.9873309453 0 1.9028686236 -1.1200271215 -0.1215261586 0 0.9779826052 0.5483044991 -1.5771959211 0 0.6819566421 -1.8014864988 -0.1706117916 0 -0.2371225685 -0.1192960094 -1.6230806993 0 -0.3800544196 -1.2906051633 -0.8970649281 0 2.9729861545 -1.7788343569 0.7270065988 0 1.2571106541 3.5409826396 0.1136020979 0 -0.1829254472 2.5717157491 1.2971003863 0 -2.7277231991 -1.3727198234 -0.475324079 0 -2.7096496768 -0.3025610451 0.4183464788 0 -3.9322563427 -1.8940800577 -0.942024007 0 -3.9135745903 0.2564661462 0.8417409005 0 -5.1357267842 -1.3410526259 -0.5148943358 0 -5.1120910971 -0.2682173909 0.3714487268 0 3.4050160404 1.3562168378 1.4182430645 0 3.8759885246 2.7621501579 0.4497889727 0 3.5154484533 1.264728468 -2.8783139472 0 2.6877655335 2.6364369008 -2.1225123725 0 4.4222637516 2.4293546603 -1.8877440956 0 1.0572996327 1.4713407782 -2.1312038494 0 0.5346575782 -2.7244037413 0.3711379384 0 4.7108531158 -0.2050661948 -1.2853618822 0 -1.0659749436 0.2762412881 -2.1969067883 0 1.7959180798 4.2035841227 -0.5443582415 0 -1.1172019364 2.3341945542 1.7814263473 0 -1.7748386832 0.1009584196 0.784351382 0 -3.9221003353 -2.7261014754 -1.6352926249 0 -3.9085362876 1.0887109137 1.5341166431 0 -6.0758283874 -1.7388958165 -0.8747455258 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1358 A 1196 A 1196 1748 1358 102 102 2698.9435407568 42 42 42 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 -0.0531526496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.713123 0.000000 11.020598 2.156927 0.000000 10.269644 2.152692 2.186612 0.000000 11.244039 4.225579 2.702148 2.714778 0.000000 5.917321 4.753572 5.649748 5.787592 6.531583 0.000000 8.721578 5.420831 5.294039 3.950553 3.660483 5.880473 0.000000 7.699561 4.954985 5.377570 3.834750 4.398363 5.182201 1.364249 0.000000 7.358453 7.009460 7.164755 5.916114 5.694509 6.005972 2.195382 2.260099 0.000000 10.081851 4.505194 3.464237 3.123636 1.432029 5.738182 2.526678 3.363460 4.373823 0.000000 8.887964 3.722238 3.167770 3.060732 2.475713 4.208186 2.866649 3.134456 4.301934 1.540471 0.000000 9.926678 4.909778 4.334061 3.130736 2.343207 6.333857 1.455979 2.457715 3.611587 1.559668 2.536807 0.000000 10.621360 5.920307 4.650706 4.636225 2.397601 6.471844 3.228737 4.327892 4.605046 1.535466 2.561839 2.539510 0.000000 8.744854 2.385595 2.399451 2.405118 3.010145 3.671246 3.714069 3.528723 5.158289 2.633028 1.414858 3.373693 3.879400 0.000000 8.013738 4.771906 4.426573 4.378972 3.703366 3.672755 3.137121 3.339761 3.824526 2.509990 1.402255 3.343240 2.867272 2.399525 0.000000 7.733216 2.623182 3.356588 3.471226 4.396679 2.379694 4.538453 4.023702 5.513079 3.892775 2.441144 4.545183 4.977376 1.399079 2.754565 0.000000 6.907966 4.910468 5.023095 5.052356 4.902785 2.421701 4.081724 3.864147 4.291929 3.817010 2.452152 4.524494 4.239860 2.799230 1.387183 2.405023 0.000000 6.741422 4.001334 4.577790 4.665990 5.170338 1.391316 4.677750 4.155929 5.115689 4.347560 2.817397 5.005395 5.119264 2.417084 2.385043 1.384414 1.385458 0.000000 9.867178 1.360006 1.359098 1.353415 2.884797 4.834710 4.422389 4.249169 6.189669 3.183165 2.595391 3.727626 4.596035 1.516307 3.834705 2.460701 4.310658 3.757507 0.000000 8.519779 6.630779 6.436038 5.265774 4.618329 6.313372 1.344445 2.208981 1.327501 3.337381 3.661351 2.527916 3.470029 4.711401 3.448599 5.380851 4.318152 5.200577 5.623251 0.000000 6.809272 6.037607 6.537710 5.120825 5.509383 5.271316 2.098397 1.320327 1.363096 4.306459 3.963047 3.493649 4.962619 4.471242 3.701821 4.693304 3.971390 4.446430 5.404819 2.100917 0.000000 4.529283 5.741035 6.804961 6.603691 7.439490 1.390359 6.101716 5.245009 5.762987 6.486455 5.030802 6.835801 7.172768 4.650958 4.317026 3.450016 3.015213 2.386662 5.840258 6.353755 5.017575 0.000000 4.029667 5.870845 7.008241 6.373538 7.310347 2.444351 5.346069 4.346670 4.763323 6.253654 4.955610 6.290439 6.991083 4.715404 4.278410 3.754550 3.211604 2.851938 5.879371 5.531807 3.926577 1.394351 0.000000 4.027178 6.906789 7.996642 7.936857 8.745338 2.364648 7.437830 6.588778 6.910339 7.796377 6.325884 8.201413 8.386286 5.943152 5.520791 4.679168 4.155443 3.603379 7.105021 7.588398 6.246158 1.393027 2.424522 0.000000 2.732787 7.135153 8.353758 7.563797 8.535543 3.700220 6.170531 5.120557 5.164514 7.414651 6.214200 7.284068 8.080114 6.054224 5.464774 5.136043 4.442166 4.231151 7.181945 6.168810 4.414236 2.407312 1.393273 2.794104 0.000000 2.733614 8.007518 9.198110 8.920517 9.793817 3.648624 8.053519 7.125225 7.196941 8.757126 7.355303 8.988193 9.316505 7.053043 6.486571 5.846022 5.168858 4.771270 8.214937 8.068311 6.566835 2.408537 2.799152 1.391625 2.426145 0.000000 1.768461 8.092110 9.339535 8.742172 9.685083 4.149132 7.485437 6.480766 6.411461 8.574069 7.291099 8.569565 9.164722 7.083662 6.446156 6.017951 5.269311 5.004655 8.232670 7.425848 5.763569 2.760826 2.403145 2.400135 1.390291 1.391811 0.000000 10.098432 4.297076 3.951040 2.332201 2.446131 6.442536 2.057894 2.548062 4.225383 2.176146 2.897150 1.086115 3.448785 3.280110 3.939019 4.462130 4.969101 5.166534 3.239291 3.329983 3.790176 6.974466 6.414084 8.364858 7.423178 9.162782 8.733595 0.000000 10.777817 5.854778 5.064335 3.933391 2.692481 7.368075 2.076684 3.276108 3.994476 2.173948 3.461986 1.089902 2.617338 4.392141 4.172316 5.604776 5.432974 6.029324 4.638190 2.752839 4.150781 7.846145 7.263888 9.197082 8.192031 9.948764 9.485507 1.770979 0.000000 10.869508 6.034848 4.586537 5.058336 2.742822 6.361915 4.164831 5.126823 5.405560 2.171707 2.769687 3.494684 1.092612 3.985894 2.940222 4.976143 4.192007 5.062610 4.749303 4.385543 5.728898 7.190806 7.216385 8.318389 8.369336 9.339094 9.345872 4.298950 3.667224 0.000000 10.050040 6.528391 5.510254 5.286629 3.361479 6.418725 2.979246 4.108053 3.869543 2.207139 2.918465 2.787138 1.089528 4.327936 2.753366 5.246747 4.049502 5.131754 5.262673 2.804494 4.465289 6.936432 6.650245 8.108257 7.617660 8.922550 8.688764 3.832801 2.836267 1.771406 0.000000 11.581544 6.518249 5.087957 4.994796 2.519851 7.522281 3.679842 4.912851 5.165788 2.137490 3.478726 2.770708 1.091362 4.697338 3.936732 5.902411 5.317476 6.154820 5.161994 3.906315 5.601006 8.220281 7.977820 9.454337 9.036467 10.366092 10.162911 3.621598 2.423475 1.777610 1.762522 0.000000 8.339374 5.768810 5.219169 5.129997 3.989907 4.530197 3.135661 3.650387 3.537118 2.672346 2.150966 3.430251 2.459295 3.386588 1.079450 3.833563 2.112781 3.349243 4.733166 3.059820 3.808182 5.015677 4.882299 6.134808 5.918100 6.991108 6.881186 4.257182 4.033946 2.577471 2.003982 3.507142 0.000000 7.860252 2.221113 3.514587 3.689479 5.090620 2.565269 5.390745 4.729166 6.379933 4.788333 3.427359 5.357152 5.962995 2.165351 3.834470 1.080262 3.370332 2.121512 2.639354 6.312157 5.424133 3.631346 4.048837 4.729392 5.375297 5.903556 6.157810 5.097730 6.424403 5.946194 6.292279 6.839390 4.913160 0.000000 11.578571 4.385147 2.537838 3.274416 0.965928 6.546654 4.428660 5.142246 6.336046 1.964025 2.696710 3.207190 2.536348 3.174342 3.819301 4.474733 4.960229 5.219819 3.089750 5.283779 6.191018 7.573110 7.614197 8.813285 8.894849 9.941792 9.961890 3.384124 3.537248 2.475234 3.587178 2.717779 4.107827 5.150889 0.000000 6.383035 5.954101 6.082023 6.110858 5.832756 2.672528 4.679768 4.474373 4.400622 4.658634 3.429061 5.304052 4.826097 3.882113 2.153096 3.387933 1.082923 2.148275 5.393126 4.625334 4.272829 2.905912 3.142647 3.807965 4.164444 4.691235 4.823271 5.850249 6.132515 4.736123 4.434707 5.903579 2.437391 4.261543 5.868076 0.000000 9.349474 7.347436 6.868926 5.871381 4.735964 7.076685 2.131276 3.236310 2.152394 3.510190 4.125699 2.858307 3.198179 5.341448 3.885465 6.118944 4.897366 5.919913 6.228257 1.078084 3.157497 7.180756 6.444555 8.375657 7.078087 8.876461 8.279873 3.814250 2.718962 4.128075 2.396229 3.442422 3.244810 7.101122 5.336865 5.132774 0.000000 5.901641 6.317675 7.119121 5.678594 6.400977 5.130064 3.138916 2.100125 2.154240 5.237690 4.686161 4.479745 5.957150 4.967263 4.342758 4.914395 4.287753 4.566933 5.895629 3.142505 1.078824 4.629030 3.368435 5.763681 3.608277 5.910082 4.971893 4.640991 5.185398 6.657206 5.459841 6.645115 4.558689 5.505177 7.058276 4.479390 4.170151 0.000000 4.877923 5.218691 6.296754 5.458080 6.424256 2.713999 4.332264 3.282193 3.954322 5.368775 4.168670 5.278328 6.202334 3.979567 3.654456 3.250707 2.865102 2.590180 5.106736 4.634262 2.983579 2.160208 1.081970 3.408079 2.145150 3.881109 3.382903 5.367345 6.255056 6.538854 5.898588 7.139020 4.289454 3.672491 6.814805 3.069383 5.598867 2.532585 0.000000 4.889035 7.102692 8.100047 8.317582 9.043565 2.563059 8.123851 7.355533 7.744348 8.183739 6.674137 8.758711 8.729811 6.229063 5.893719 4.919100 4.513828 3.892521 7.349829 8.316201 7.116686 2.145625 3.400150 1.083044 3.877045 2.155584 3.388847 8.926143 9.761079 8.531644 8.525522 9.811772 6.531376 4.887582 9.000331 4.181737 9.050216 6.719228 4.296240 0.000000 2.874542 7.508016 8.733638 7.693867 8.699902 4.586623 5.968282 4.876339 4.767194 7.547277 6.503900 7.196237 8.220378 6.433670 5.818107 5.686120 4.990637 4.901222 7.498639 5.891978 4.016921 3.389810 2.148932 3.876710 1.082608 3.407080 2.154436 7.319360 8.035857 8.638060 7.699194 9.105421 6.183891 5.969450 9.160633 4.760336 6.823730 3.066584 2.467887 4.959650 0.000000 2.874429 8.934517 10.127781 9.943168 10.796820 4.513424 9.115116 8.203159 8.199610 9.769128 8.351275 10.046568 10.279852 8.038031 7.448555 6.794658 6.105210 5.713432 9.189573 9.089881 7.617387 3.391671 3.881534 2.150235 3.406338 1.082388 2.155153 10.233471 11.002385 10.248348 9.874261 11.340653 7.922488 6.798675 10.902923 5.559453 9.868466 6.945019 4.963485 2.488283 4.300597 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3027219 0.1008679 0.0860278 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= 1196 RedAO= T EigKep= 1.12D-06 NBF= 1196 NBsUse= 1189 1.00D-06 EigRej= 9.44D-07 NBFU= 1189 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= 1324 1319 1319 1324 1324 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82024387585 -1769.86372627173 -0.043482395881 -1769.90739172453 -0.043665452802 -1769.90802066234 -0.000628937811 -1769.90807031923 -0.000049656886 -1769.90807503813 -0.000004718898 -1769.90807611685 -0.000001078726 -1769.90807615413 -0.000000037277 -1769.90807616325 -0.000000009122 -1769.90807616393 -0.000000000676 -1769.90807616379 0.000000000135 -1769.90807616384 -0.000000000046 -1769.90807616 12 1.763287737016e+03 -9.557786444701e+03 3.325690461940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT62481.900S Wed Sep 15 04:25:21 2021 GINC-CIBELES2-327 PAULAPLA 15-Sep-2021 0 Single Point mefentrifluconazole CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9080762 RMSD=3.644e-09 Dipole=1.1970533,0.8514325,-2.251492 Quadrupole=-6.5777394,0.5714741,6.0062653,17.9407836,-6.8061323,-1.0767519 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.6391598957 0.4424788343 0.9103599271 0 2.4875021548 -2.8417597254 1.4227873657 0 4.000310511 -2.2798910344 -0.0083126363 0 3.5061978399 -0.9607776379 1.664130485 0 4.5151152683 0.3262659358 -0.5028081649 0 -1.5707010473 -2.0103160423 -0.9087641104 0 1.8355664009 2.4947816207 0.7287327366 0 0.9072403832 1.8539071283 1.4959787664 0 -0.0229409727 3.6305789067 0.453747757 0 3.2906826404 1.0330351678 -0.7307313653 0 2.0710885544 0.0965776994 -0.8239494938 0 3.1668529693 1.9386882486 0.5330022056 0 3.475399135 1.8958753428 -1.9873309453 0 1.9028686236 -1.1200271215 -0.1215261586 0 0.9779826052 0.5483044991 -1.5771959211 0 0.6819566421 -1.8014864988 -0.1706117916 0 -0.2371225685 -0.1192960094 -1.6230806993 0 -0.3800544196 -1.2906051633 -0.8970649281 0 2.9729861545 -1.7788343569 0.7270065988 0 1.2571106541 3.5409826396 0.1136020979 0 -0.1829254472 2.5717157491 1.2971003863 0 -2.7277231991 -1.3727198234 -0.475324079 0 -2.7096496768 -0.3025610451 0.4183464788 0 -3.9322563427 -1.8940800577 -0.942024007 0 -3.9135745903 0.2564661462 0.8417409005 0 -5.1357267842 -1.3410526259 -0.5148943358 0 -5.1120910971 -0.2682173909 0.3714487268 0 3.4050160404 1.3562168378 1.4182430645 0 3.8759885246 2.7621501579 0.4497889727 0 3.5154484533 1.264728468 -2.8783139472 0 2.6877655335 2.6364369008 -2.1225123725 0 4.4222637516 2.4293546603 -1.8877440956 0 1.0572996327 1.4713407782 -2.1312038494 0 0.5346575782 -2.7244037413 0.3711379384 0 4.7108531158 -0.2050661948 -1.2853618822 0 -1.0659749436 0.2762412881 -2.1969067883 0 1.7959180798 4.2035841227 -0.5443582415 0 -1.1172019364 2.3341945542 1.7814263473 0 -1.7748386832 0.1009584196 0.784351382 0 -3.9221003353 -2.7261014754 -1.6352926249 0 -3.9085362876 1.0887109137 1.5341166431 0 -6.0758283874 -1.7388958165 -0.8747455258