Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF93 water EM64L-G16RevC.01 15-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-2644788/Gau-3435.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644788/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF93 #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 CONF93 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 1.7318 1.3352 1.3352 1.3452 1.4067 0.9691 1.3647 1.3715 1.3381 1.4436 1.3307 1.3099 1.3128 1.3435 1.5288 1.5457 1.5336 1.4074 1.3949 1.0887 1.0881 1.0888 1.091 1.0899 1.3952 1.5143 1.3802 1.0798 1.3838 1.08 1.3821 1.0819 1.0784 1.0784 1.3886 1.3868 1.3859 1.0822 1.3857 1.082 1.3862 1.0812 1.3856 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 26 108.4025 121.301 121.1118 109.5136 128.9746 102.5599 102.2208 108.1611 112.0449 108.0665 106.8115 112.2941 109.5075 126.1129 117.0791 116.7765 111.8712 107.0988 108.9708 109.9164 111.3223 107.476 113.9472 109.674 110.5849 106.8642 108.2194 107.2786 120.1271 125.385 114.4856 123.2545 119.7297 117.0155 121.0394 120.0669 118.8936 119.0144 120.4066 120.5716 123.2582 117.0029 119.6919 108.4289 105.3751 113.0618 104.8025 113.6992 110.8295 110.5758 122.824 126.595 115.1182 121.5975 123.2834 122.3376 116.9644 120.6017 119.5391 121.2264 119.2331 119.8737 120.116 120.0078 119.6754 119.6421 120.68 119.4074 119.7864 120.8051 119.5424 119.561 120.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -158.5245 -41.0582 79.6753 30.8889 -151.6158 44.7627 -138.7882 174.1015 0.7402 -60.3477 179.1532 63.1777 111.5948 -8.9043 -124.8798 -1.1513 179.6349 -173.8366 6.9495 -0.1146 179.5327 0.995 -179.8278 -0.5439 179.8155 30.693 -151.423 -90.0879 87.7961 149.8525 -32.2635 66.0661 -175.0904 -56.1235 -175.6634 -56.82 62.147 -53.8289 65.0146 -176.0185 -171.1945 -51.4654 66.6487 69.5906 -170.6803 -52.5663 -48.8911 70.8379 -171.048 -178.7018 0.7123 3.4085 -177.1774 -179.612 0.1724 -1.5267 178.2577 -2.7675 177.1283 177.7574 -2.3468 -77.9691 46.2328 163.9774 101.474 -134.324 -16.5794 -1.1046 179.8805 179.1056 0.0906 177.4808 0.0497 -2.4162 -179.8473 -175.7316 1.8575 3.2817 -179.1292 176.8578 -2.7044 0.5349 -179.0273 -176.3647 3.0663 0.1497 179.5807 -0.6319 179.9412 178.9391 -0.4878 -0.7283 179.6535 179.84 0.2218 -179.7569 0.0507 -0.3361 179.4716 -179.5599 0.6325 0.0543 -179.7533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2604.2512268433 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= 1.29D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.43D-07 NBFU= 689 Berny optimization. local minimum Step number 22 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00305 0.00352 0.00522 0.00765 0.00821 0.01095 0.01558 0.01598 0.02181 0.02227 0.02239 0.02250 0.02256 0.02263 0.02271 0.02273 0.02274 0.02276 0.02277 0.02280 0.02300 0.02340 0.02450 0.02641 0.02648 0.02669 0.03119 0.03380 0.04682 0.04942 0.05082 0.05355 0.05496 0.05781 0.05887 0.07205 0.08130 0.09604 0.10782 0.11439 0.12950 0.15359 0.15953 0.15974 0.15995 0.16000 0.16001 0.16010 0.16012 0.16024 0.16049 0.16078 0.16096 0.17040 0.17957 0.20766 0.21345 0.22030 0.22505 0.23078 0.23313 0.23480 0.23689 0.24286 0.24473 0.24886 0.25003 0.25049 0.25172 0.25589 0.26037 0.27033 0.28268 0.29084 0.29415 0.30863 0.31943 0.33674 0.34588 0.34839 0.34942 0.35113 0.35366 0.35666 0.35744 0.35760 0.35800 0.35852 0.35955 0.36195 0.36202 0.36453 0.37011 0.40528 0.42145 0.43359 0.43516 0.43626 0.44679 0.46502 0.47648 0.47849 0.47958 0.47994 0.48335 0.48694 0.49426 0.50029 0.50812 0.51717 0.54049 0.54471 0.55261 0.55575 0.57543 0.59036 0.63463 0.68430 0.84299 -3.41962299e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33983 2.56445 2.55516 2.57685 2.70961 1.83543 2.61602 2.63439 2.57862 2.75455 2.53483 2.50026 2.51120 2.56980 2.90255 2.93703 2.90532 2.67451 2.64920 2.05773 2.05386 2.06173 2.06326 2.06175 2.64558 2.87136 2.62176 2.04127 2.62359 2.04005 2.62130 2.04657 2.03793 2.03871 2.63239 2.62612 2.63008 2.04643 2.63360 2.04627 2.63114 2.04544 2.62774 2.04539 1.88595 2.09027 2.11137 1.90824 2.25190 1.79353 1.79392 1.88469 1.94102 1.87688 1.87419 1.97447 1.91333 2.19390 2.05279 2.03579 1.95227 1.87094 1.89464 1.90797 1.93208 1.90446 1.96839 1.89303 1.92112 1.88153 1.90760 1.89019 2.10310 2.18707 1.99285 2.14825 2.08548 2.04944 2.10577 2.09571 2.08168 2.07793 2.11126 2.09397 2.14518 2.04255 2.09457 1.87485 1.83187 1.97616 1.82708 1.99646 1.94414 1.92796 2.14159 2.21360 2.00085 2.12537 2.15694 2.11508 2.05003 2.11623 2.08399 2.09853 2.10065 2.08654 2.08949 2.10716 2.07909 2.09841 2.10566 2.07708 2.09998 2.10611 2.07952 2.08029 2.12337 -2.71797 -0.66588 1.42909 0.47886 -2.70782 0.94763 -2.25832 3.00867 0.01661 -1.13131 3.06063 1.00562 1.82834 -0.26290 -2.31791 -0.02347 3.12692 -2.99990 0.15050 -0.00480 3.13033 0.01907 -3.13178 -0.00865 3.13954 0.61713 -2.56635 -1.47755 1.62215 2.69218 -0.49131 1.13146 -3.08235 -0.98395 -3.09327 -1.02389 1.07451 -0.94177 1.12761 -3.05717 -2.97232 -0.88962 1.17549 1.23132 -2.96917 -0.90406 -0.85987 1.22283 -2.99524 -3.13702 -0.01625 0.04610 -3.11631 -3.12354 0.01331 -0.02000 3.11685 -0.04234 3.10675 3.11788 -0.01621 -1.38092 0.77497 2.84245 1.74100 -2.38629 -0.31881 -0.01099 3.13808 3.13525 0.00114 3.10521 0.01000 -0.04382 -3.13903 -3.08153 0.01635 0.05266 -3.13264 3.08419 -0.06253 0.00939 -3.13733 -3.07829 0.06199 -0.00109 3.13919 -0.00923 3.13970 3.13750 0.00324 -0.00715 3.14079 3.13577 0.00053 -3.13979 0.00098 -0.00556 3.13521 -3.13515 0.00728 0.00007 -3.14069 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 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-0.00013 -0.00008 -0.00002 -0.00008 -0.00003 -0.00006 -0.00008 -0.00009 -0.00007 -0.00010 -0.00010 -0.00009 -0.00012 -0.00012 -0.00015 -0.00009 -0.00007 -0.00001 0.00014 0.00010 0.00006 0.00002 0.00002 0.00005 -0.00003 -0.00001 0.00013 0.00013 0.00011 0.00018 0.00019 0.00016 -0.00001 -0.00004 0.00003 -0.00000 0.00010 0.00004 0.00007 0.00001 -0.00010 -0.00005 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 -0.00000 -0.00001 -0.00006 0.00003 0.00002 0.00000 0.00002 0.00007 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00006 -0.00003 -0.00002 -0.00000 0.00000 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00005 0.00007 0.00003 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00072 -0.00074 -0.00073 0.00007 0.00014 -0.00011 -0.00011 -0.00032 0.00010 0.00006 0.00007 0.00000 -0.00044 -0.00044 -0.00050 -0.00013 0.00002 0.00032 0.00048 -0.00004 -0.00007 0.00010 -0.00006 -0.00004 -0.00001 -0.00012 -0.00015 -0.00006 -0.00009 -0.00009 -0.00012 0.00011 0.00008 0.00014 0.00008 0.00005 0.00011 0.00010 0.00007 0.00013 0.00005 0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00015 0.00001 0.00018 0.00003 -0.00002 0.00000 -0.00005 -0.00000 0.00002 -0.00016 -0.00014 0.00004 0.00005 0.00005 0.00021 0.00022 0.00022 -0.00001 -0.00005 0.00004 -0.00000 0.00007 -0.00001 0.00005 -0.00003 -0.00006 0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 3.33982 2.56453 2.55512 2.57688 2.70959 1.83545 2.61601 2.63439 2.57864 2.75457 2.53485 2.50027 2.51118 2.56981 2.90256 2.93705 2.90535 2.67449 2.64923 2.05772 2.05385 2.06172 2.06326 2.06174 2.64559 2.87130 2.62174 2.04126 2.62356 2.04005 2.62132 2.04657 2.03793 2.03871 2.63239 2.62612 2.63007 2.04643 2.63360 2.04627 2.63114 2.04544 2.62773 2.04539 1.88586 2.09027 2.11138 1.90824 2.25183 1.79353 1.79392 1.88468 1.94097 1.87690 1.87420 1.97447 1.91335 2.19397 2.05274 2.03577 1.95225 1.87091 1.89465 1.90799 1.93204 1.90452 1.96837 1.89301 1.92112 1.88153 1.90763 1.89022 2.10313 2.18702 1.99287 2.14826 2.08547 2.04945 2.10576 2.09569 2.08171 2.07794 2.11127 2.09395 2.14520 2.04254 2.09457 1.87485 1.83182 1.97623 1.82711 1.99641 1.94415 1.92796 2.14157 2.21361 2.00085 2.12537 2.15694 2.11508 2.05004 2.11623 2.08399 2.09852 2.10066 2.08654 2.08948 2.10716 2.07909 2.09841 2.10566 2.07708 2.09999 2.10609 2.07951 2.08030 2.12337 -2.71870 -0.66662 1.42835 0.47893 -2.70768 0.94752 -2.25843 3.00835 0.01671 -1.13124 3.06070 1.00563 1.82790 -0.26334 -2.31842 -0.02360 3.12695 -2.99957 0.15098 -0.00484 3.13026 0.01917 -3.13184 -0.00868 3.13953 0.61701 -2.56651 -1.47760 1.62207 2.69208 -0.49143 1.13158 -3.08227 -0.98380 -3.09319 -1.02385 1.07462 -0.94166 1.12768 -3.05704 -2.97227 -0.88961 1.17552 1.23135 -2.96917 -0.90404 -0.85987 1.22280 -2.99526 -3.13705 -0.01610 0.04611 -3.11613 -3.12351 0.01329 -0.02000 3.11680 -0.04234 3.10677 3.11772 -0.01635 -1.38088 0.77502 2.84251 1.74122 -2.38607 -0.31859 -0.01100 3.13802 3.13529 0.00113 3.10528 0.00999 -0.04377 -3.13906 -3.08159 0.01636 0.05264 -3.13259 3.08417 -0.06255 0.00939 -3.13734 -3.07828 0.06200 -0.00109 3.13919 -0.00922 3.13971 3.13751 0.00326 -0.00715 3.14079 3.13577 0.00053 -3.13979 0.00098 -0.00556 3.13520 -3.13515 0.00727 0.00007 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001130 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.709687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7674 1.357 1.3521 1.3636 1.4339 0.9713 1.3843 1.3941 1.3645 1.4576 1.3414 1.3231 1.3289 1.3599 1.536 1.5542 1.5374 1.4153 1.4019 1.0889 1.0869 1.091 1.0918 1.091 1.4 1.5195 1.3874 1.0802 1.3883 1.0795 1.3871 1.083 1.0784 1.0788 1.393 1.3897 1.3918 1.0829 1.3936 1.0828 1.3923 1.0824 1.3905 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 26 108.0571 119.7639 120.9724 109.3343 129.0244 102.7618 102.7841 107.9847 111.2125 107.5372 107.3831 113.1288 109.6255 125.7011 117.6164 116.6421 111.8568 107.1968 108.5547 109.3187 110.7 109.1177 112.7807 108.4624 110.0719 107.8038 109.2974 108.3001 120.499 125.3096 114.1818 123.0858 119.4891 117.4245 120.6516 120.0756 119.2715 119.0567 120.9663 119.9756 122.9099 117.0296 120.0103 107.4211 104.9583 113.2255 104.6842 114.3889 111.3911 110.4638 122.7038 126.8301 114.6403 121.7748 123.5838 121.1854 117.4582 121.251 119.4039 120.2368 120.3586 119.55 119.7188 120.7312 119.1232 120.2298 120.6457 119.0081 120.32 120.6709 119.1476 119.192 121.6603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -155.7285 -38.1521 81.8807 27.4365 -155.1467 54.2951 -129.392 172.3843 0.9515 -64.8192 175.3614 57.6178 104.7563 -15.0631 -132.8067 -1.3445 179.1596 -171.8813 8.6228 -0.2751 179.3546 1.0924 -179.4376 -0.4956 179.8824 35.3591 -147.0413 -84.6572 92.9424 154.2504 -28.15 64.828 -176.6055 -56.3759 -177.2312 -58.6647 61.5649 -53.9593 64.6072 -175.1632 -170.3012 -50.9715 67.3507 70.5492 -170.1212 -51.7989 -49.2667 70.0629 -171.6148 -179.7382 -0.9312 2.6414 -178.5517 -178.9654 0.7628 -1.1461 178.5821 -2.4258 178.0038 178.6414 -0.929 -79.121 44.4023 162.8606 99.7522 -136.7245 -18.2662 -0.6299 179.7985 179.6367 0.0651 177.9155 0.5729 -2.5107 -179.8533 -176.5588 0.9368 3.0172 -179.4872 176.7109 -3.583 0.5382 -179.7557 -176.3729 3.5518 -0.0626 179.8621 -0.5286 179.8914 179.7656 0.1857 -0.4099 179.9541 179.6662 0.0302 -179.8966 0.056 -0.3184 179.6342 -179.6306 0.4168 0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478916180 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 8.820988 0.000000 8.851003 2.166249 0.000000 7.003331 2.131847 2.123667 0.000000 10.686540 2.692763 2.666895 4.142978 0.000000 5.857542 5.567686 5.860326 4.795628 6.356276 0.000000 12.061587 5.340661 4.095947 6.042991 2.982855 7.754836 0.000000 12.651604 5.199401 4.116857 6.177979 2.880237 8.547208 1.338090 0.000000 14.201607 7.289103 6.135399 8.156208 4.768784 9.783601 2.173018 2.239370 0.000000 10.420457 3.534329 3.089166 4.473017 1.406724 5.699803 2.477052 3.015422 4.422059 0.000000 9.016879 3.220855 3.013993 3.681461 2.378389 4.177921 3.771681 4.433327 5.812632 1.528798 0.000000 10.667084 4.436856 3.173393 4.891068 2.449539 6.337852 1.443649 2.422994 3.578189 1.545688 2.468455 0.000000 11.537196 4.712976 4.598291 5.880406 2.380969 6.342168 2.887164 3.447646 4.237810 1.533634 2.543260 2.514829 0.000000 7.891187 2.379086 2.387713 2.356141 2.878787 3.686305 4.701028 5.172716 6.837101 2.618047 1.407382 3.370017 3.839340 0.000000 8.992913 4.467307 4.323672 4.713172 3.607817 3.605229 4.482960 5.376480 6.345724 2.494867 1.394866 3.225957 2.848455 2.386458 0.000000 6.679552 3.253217 3.491271 2.596627 4.237961 2.418412 5.961314 6.532924 8.096303 3.874758 2.428661 4.564783 4.911093 1.395192 2.737303 0.000000 7.963728 5.008933 5.020354 4.851240 4.773936 2.342078 5.779189 6.687031 7.671187 3.799549 2.441760 4.450381 4.192627 2.787838 1.380245 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10.465495 6.689948 5.248955 6.923357 7.715739 4.363964 5.080687 3.141893 4.093550 2.960429 5.036661 9.269874 10.304235 1.388557 0.000000 3.986407 6.692072 7.200747 5.558332 8.152194 2.351384 9.806580 10.481855 11.909159 7.736678 6.218069 8.373410 8.513025 5.363069 5.883326 3.970300 4.683030 3.520841 6.113307 10.742810 11.695389 1.386783 2.410769 0.000000 2.699602 6.849153 6.612837 5.038200 8.325780 3.668450 9.473762 10.160354 11.593334 7.901354 6.502648 8.066335 9.008733 5.494318 6.438594 4.315641 5.477639 4.307543 5.908034 10.421125 11.381308 2.397161 1.385910 2.777851 0.000000 2.699392 7.462331 7.881702 6.070871 9.151668 3.626749 10.780709 11.418748 12.915806 8.810926 7.312771 9.345358 9.704909 6.324509 7.092102 4.958650 5.932806 4.714050 6.858689 11.754302 12.660337 2.399470 2.783841 1.385651 2.411193 0.000000 1.731799 7.520759 7.608000 5.827232 9.217297 4.126034 10.619880 11.261228 12.760632 8.871861 7.423495 9.198196 9.914511 6.368049 7.317975 5.087970 6.252790 5.018080 6.755717 11.598041 12.505304 2.756798 2.396751 2.392785 1.386164 1.385609 0.000000 10.554839 5.207871 3.936108 5.409349 3.373839 6.075820 2.047797 3.287357 3.873098 2.172727 2.667074 1.088652 2.790312 3.689876 2.950658 4.656630 4.081734 4.822650 4.392945 2.605674 4.097446 6.895471 6.699964 8.211783 7.887256 9.209251 9.055730 0.000000 10.084023 4.118048 2.426945 4.231734 2.711420 6.294432 2.071111 2.738895 4.175668 2.190051 2.732068 1.088134 3.472806 3.182698 3.677302 4.354072 4.716250 5.002943 3.269792 3.207221 3.879185 6.868308 6.509806 8.145420 7.536359 8.992508 8.711944 1.755188 0.000000 11.692381 5.583546 5.261666 6.498621 3.350514 6.343615 3.088597 3.954336 4.243967 2.212040 2.922357 2.723085 1.088818 4.322732 2.760230 5.234111 4.046089 5.129860 5.271041 3.311601 4.497326 7.494677 7.766810 8.623685 9.098563 9.843172 10.043546 2.566793 3.764288 0.000000 12.488924 5.162323 4.996622 6.507363 2.567994 7.407761 2.648520 2.910181 3.545673 2.160788 3.475513 2.835119 1.091021 4.675559 3.925229 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4476108 0.0694580 0.0662230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.681968 0.000000 8.800168 2.183701 0.000000 6.872093 2.157844 2.149987 0.000000 10.653513 2.741923 2.689026 4.199269 0.000000 5.912754 5.583967 5.922161 4.833031 6.400935 0.000000 12.001604 5.313543 3.972240 5.965891 2.986722 7.822549 0.000000 12.543269 5.162711 3.974285 6.086861 2.912799 8.618521 1.364547 0.000000 14.177158 7.253013 6.024303 8.091351 4.732042 9.872118 2.193527 2.258336 0.000000 10.397195 3.578628 3.071388 4.491612 1.433865 5.739358 2.495421 3.084284 4.420337 0.000000 9.010003 3.255374 3.033793 3.712789 2.403158 4.208801 3.804237 4.491646 5.839786 1.535965 0.000000 10.612175 4.413291 3.067489 4.818833 2.466623 6.387764 1.457644 2.456403 3.611482 1.554212 2.490213 0.000000 11.563454 4.803784 4.588218 5.934441 2.397536 6.415713 2.907069 3.547219 4.208884 1.537430 2.564764 2.526734 0.000000 7.844592 2.403458 2.415310 2.383188 2.913759 3.707471 4.688813 5.172728 6.832436 2.626662 1.415292 3.345274 3.878523 0.000000 9.036776 4.495847 4.361555 4.752107 3.626992 3.635029 4.578826 5.491472 6.437683 2.514117 1.401896 3.309895 2.868353 2.397448 0.000000 6.645803 3.260777 3.530856 2.621653 4.272256 2.435640 5.968294 6.544221 8.116124 3.892736 2.444217 4.559714 4.964964 1.399981 2.755427 0.000000 8.030588 5.025070 5.068252 4.888306 4.796048 2.363444 5.872388 6.792090 7.774368 3.822446 2.452267 4.526155 4.228911 2.795885 1.387378 2.403758 0.000000 6.757216 4.510559 4.726579 3.993171 5.048519 1.384340 6.467069 7.242144 8.525821 4.359205 2.826648 5.040602 5.107427 2.422655 2.391298 1.388343 1.387134 0.000000 7.985425 1.357049 1.352130 1.363609 2.846215 4.885106 4.815705 4.937156 6.924604 3.189924 2.607244 3.697400 4.621314 1.519456 3.840966 2.451825 4.308802 3.756595 0.000000 13.055740 6.608408 5.296106 7.253929 4.143220 8.674018 1.341374 2.207547 1.328867 3.497399 4.780678 2.527104 3.392275 5.826812 5.274374 7.035344 6.571866 7.353241 6.106730 0.000000 13.826338 6.425571 5.290941 7.409312 4.052799 9.774111 2.100038 1.323082 1.359877 4.146503 5.621727 3.495370 4.214986 6.427444 6.477215 7.788663 7.820775 8.397385 6.254533 2.101166 0.000000 4.520709 5.883940 6.163506 4.698419 7.144157 1.394062 8.577818 9.304166 10.703649 6.614210 5.091164 7.122818 7.491514 4.271636 4.770684 2.886550 3.609913 2.403304 5.132251 9.514980 10.521390 0.000000 4.025183 6.090701 5.925411 4.506486 7.331002 2.427953 8.414467 9.164492 10.553786 6.759523 5.318258 6.971963 7.797185 4.432868 5.142837 3.203526 4.143221 3.007864 5.116315 9.351419 10.385159 1.393001 0.000000 4.025205 6.497588 7.108261 5.402273 8.058955 2.379329 9.764973 10.404758 11.898506 7.679034 6.161650 8.322630 8.520925 5.258008 5.879124 3.865958 4.704721 3.500750 5.962630 10.745492 11.644244 1.389681 2.424920 0.000000 2.731166 6.866197 6.690101 5.055630 8.394883 3.689109 9.486703 10.161936 11.639758 7.938257 6.543570 8.072833 9.066409 5.522446 6.489754 4.338595 5.527348 4.343556 5.933492 10.466965 11.406635 2.404414 1.391779 2.797394 0.000000 2.730289 7.239121 7.766811 5.878277 9.045900 3.659347 10.710548 11.301765 12.879163 8.741924 7.252593 9.271920 9.702262 6.212274 7.092530 4.855614 5.963521 4.702964 6.686459 11.736394 12.572161 2.404947 2.799758 1.393643 2.429951 0.000000 1.767361 7.389654 7.561897 5.705464 9.178371 4.145607 10.566695 11.173072 12.742519 8.837366 7.397768 9.142342 9.926412 6.305977 7.333365 5.030281 6.285713 5.020616 6.655428 11.591801 12.445124 2.753351 2.400396 2.399033 1.392340 1.390538 0.000000 10.538526 5.197716 3.842456 5.341394 3.392026 6.150435 2.061305 3.322113 3.918074 2.172794 2.696403 1.088901 2.790276 3.673781 3.064055 4.665977 4.190432 4.876808 4.332913 2.638337 4.148084 6.941842 6.747360 8.218194 7.899475 9.194326 9.035115 0.000000 9.991768 4.031635 2.275533 4.102927 2.711677 6.323079 2.077071 2.723581 4.221957 2.188837 2.740427 1.086855 3.477164 3.125783 3.754500 4.318009 4.784529 5.015824 3.149025 3.258712 3.900212 6.858826 6.553510 8.049956 7.530499 8.871702 8.622996 1.772614 0.000000 11.726772 5.657607 5.220874 6.521513 3.363602 6.426952 3.102544 4.047205 4.231352 2.202949 2.937817 2.718987 1.091020 4.345676 2.800818 5.280150 4.104114 5.184860 5.281502 3.253054 4.565918 7.563261 7.823511 8.669573 9.135466 9.875291 10.063203 2.547700 3.757226 0.000000 12.482479 5.225259 4.945853 6.529275 2.553228 7.472455 2.638390 2.995308 3.476209 2.149177 3.483220 2.822535 1.091832 4.692877 3.945612 5.887544 5.313845 6.145868 5.180136 2.961152 3.423815 8.510599 8.773373 9.529003 10.007551 10.683035 10.879939 3.260060 3.773581 1.763765 0.000000 11.529198 4.771275 5.032795 6.087497 2.708203 6.192789 3.953785 4.441614 5.184238 2.169193 2.753401 3.476392 1.091032 3.968694 2.882473 4.907729 4.094531 4.962543 4.794310 4.456416 5.111492 7.339399 7.834505 8.243757 9.123420 9.483141 9.857399 3.738578 4.321138 1.779726 1.769328 0.000000 10.012944 5.322024 5.095861 5.746808 3.943173 4.476399 4.432157 5.449675 6.031652 2.678911 2.150115 3.382550 2.469165 3.385043 1.080192 3.835212 2.114737 3.355753 4.742381 4.873197 6.259465 5.689689 6.063981 6.795078 7.430188 8.042410 8.298241 2.969392 4.082730 2.062017 3.529681 2.530741 0.000000 5.795939 3.324899 3.758161 2.215710 4.943954 2.677812 6.753871 7.215056 8.928822 4.775216 3.421800 5.373252 5.937715 2.154107 3.834911 1.079550 3.376958 2.135084 2.603006 7.889920 8.501564 2.603525 2.837894 3.365927 3.719628 4.145029 4.272876 5.553863 4.966776 6.316676 6.806786 5.865948 4.914589 0.000000 11.376533 3.357316 2.947819 4.759510 0.971267 7.294672 2.514513 2.082217 4.041302 1.965371 3.213574 2.474929 2.729734 3.736776 4.408689 5.126594 5.639089 5.929752 3.465512 3.661910 3.198382 8.002050 8.092373 8.948807 9.116674 9.893412 9.951258 3.510255 2.704035 3.650483 2.510451 3.237899 4.604798 5.760266 0.000000 8.354076 6.084922 6.128121 5.928076 5.730733 2.574929 6.594034 7.602964 8.361618 4.668678 3.430323 5.314674 4.816461 3.878828 2.154973 3.385138 1.082999 2.144338 5.390985 7.135138 8.544962 3.899294 4.512573 4.920894 5.892409 6.212495 6.601682 4.824759 5.667648 4.500166 5.904246 4.625872 2.442318 4.269317 6.551123 0.000000 13.038432 7.174311 5.843624 7.657191 4.768115 8.509371 2.127307 3.234582 2.155689 3.839370 4.911845 2.854811 3.579218 6.049556 5.129942 7.127266 6.349526 7.254415 6.550105 1.078424 3.158229 9.400507 9.226124 10.675411 10.381037 11.694413 11.543087 2.528651 3.657019 3.102908 3.364683 4.625228 4.591888 8.040122 4.455833 6.774104 0.000000 14.594249 6.905617 5.898564 8.014626 4.668714 10.670393 3.140191 2.101837 2.153187 5.005556 6.492631 4.480253 5.055050 7.215462 7.417572 8.601644 8.763958 9.288272 6.887337 3.143603 1.078838 11.389597 11.265352 12.467447 12.248315 13.371037 13.252025 5.199901 4.788939 5.499467 4.169570 5.851612 7.226278 9.258363 3.737151 9.516344 4.172169 0.000000 4.883566 5.946426 5.437398 4.360792 6.857895 2.673396 7.614233 8.440098 9.718423 6.160075 4.798413 6.190298 7.211764 4.061216 4.620385 3.047020 3.765463 2.853558 4.816942 8.493479 9.622247 2.152319 1.082924 3.403177 2.152504 3.882639 3.387182 5.881714 5.770908 7.159763 8.167425 7.377638 5.484998 2.951679 7.557298 4.174194 8.323626 10.535737 0.000000 4.888102 6.659306 7.533958 5.888105 8.169337 2.587223 10.063723 10.678772 12.153073 7.830830 6.329416 8.645971 8.530667 5.528729 5.967663 4.184918 4.784692 3.709677 6.302464 11.025217 11.895422 2.143769 3.400070 1.082839 3.880104 2.158032 3.388256 8.568779 8.477231 8.707215 9.540933 8.120441 6.827239 3.803459 9.100044 4.915603 10.961820 12.700710 4.288152 0.000000 2.870950 7.302188 6.841430 5.330024 8.770124 4.573092 9.604663 10.279314 11.725232 8.299562 6.998320 8.239658 9.498637 5.988882 7.022515 4.957075 6.169889 5.066536 6.272167 10.564536 11.503959 3.388945 2.150708 3.879777 1.082398 3.409156 2.155593 8.044730 7.607586 9.538335 10.396832 9.667224 7.936649 4.363851 9.412768 6.560612 10.473943 12.340341 2.484056 4.962501 0.000000 2.870653 7.910181 8.619888 6.654575 9.846356 4.529964 11.659662 12.202459 13.827775 9.620940 8.139613 10.230352 10.549884 7.082138 7.986363 5.740974 6.850142 5.604364 7.490609 12.706200 13.480980 3.389152 3.882119 2.153320 3.409592 1.082374 2.154214 10.191238 9.837071 10.762723 11.522824 10.259326 8.929366 4.993622 10.708327 7.063610 12.687860 14.251747 4.965008 2.493401 4.301437 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397871 0.0698324 0.0663118 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= 694 694 694 694 694 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 2587.4413065585 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 -0.0478910130 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 2579.1519179783 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 -0.0475999633 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 2587.4486818233 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 -0.0476375989 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 2593.0751237882 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 -0.0476361037 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 2587.8074544168 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 -0.0478822303 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 2589.3328665440 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 -0.0479702674 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 2595.2418768574 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 -0.0483278718 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 2589.4849196723 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 -0.0480355557 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 2592.2678320569 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 -0.0480873740 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 2592.3160094406 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 -0.0481507300 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 2591.7510684481 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 -0.0481286553 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 2591.8057647693 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 -0.0481421293 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 2591.9643060199 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 -0.0481445538 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 2592.1958651186 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 -0.0481468279 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 2592.3353716054 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 -0.0481497768 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 2592.4608224885 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 -0.0481464822 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 2592.7799944211 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 -0.0481426917 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 2592.8200634675 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 -0.0481397237 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 2592.8672006804 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 -0.0481377521 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 2592.8479494241 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 -0.0481371457 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 2592.8206445043 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 -0.0481371631 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.76D-07 NBFU= 689 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.23784783824 -1769.47382736139 -0.235979523146 -1769.77854596819 -0.304718606802 -1769.79912769410 -0.020581725911 -1769.80838993640 -0.009262242294 -1769.80894739471 -0.000557458314 -1769.80899516135 -0.000047766636 -1769.80899758161 -0.000002420261 -1769.80899783381 -0.000000252201 -1769.80899787004 -0.000000036230 -1769.80899787243 -0.000000002392 -1769.80899787305 -0.000000000625 -1769.80899787279 0.000000000262 -1769.80899787292 -0.000000000125 -1769.80899787273 0.000000000184 -1769.80899787292 -0.000000000191 -1769.80899787 16 1.764558116691e+03 -9.368658243817e+03 3.230076904845e+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. -2.10992429e-01 2.38872377e+00 1.10313939e+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 -0.011009814 -0.006148968 0.009114872 0.012508791 -0.011946525 -0.002301163 0.007989362 0.010487993 0.009577616 -0.011365324 -0.008822478 0.009346466 0.008911233 -0.010440572 0.006036161 -0.003194176 0.000575028 -0.012160941 -0.011252640 0.001281019 -0.002312549 0.004429449 -0.016084767 0.008879551 0.010435177 0.011697989 -0.001906680 -0.007969722 0.007861743 -0.007049066 0.001617433 0.000624820 -0.000470679 -0.008044232 0.001226141 0.002537265 0.004273881 0.001643099 -0.005782480 -0.000907384 0.000433719 -0.001234860 0.000997756 0.003844555 -0.003914207 -0.002472099 -0.004872944 0.002206283 -0.001087967 0.002136335 -0.003958223 0.006711014 0.003791649 0.002675162 -0.007142705 0.007448664 -0.010811708 -0.011325150 0.009304376 -0.007577671 0.016608416 -0.001301100 0.005800604 -0.004628963 -0.004026255 0.004919701 0.001087184 0.004707023 0.002225707 0.000350707 -0.001906811 -0.004324630 -0.000373639 0.002914896 0.004323468 -0.002182617 -0.004417569 -0.002142149 0.005716741 0.003087669 -0.004847300 0.000196953 -0.000163889 -0.001630581 0.000865217 -0.002876105 0.000811060 -0.001614980 0.001295510 0.000990250 0.000673355 -0.000114057 0.002426469 -0.000980227 -0.001944761 0.000270648 0.000613176 0.000414874 0.000309643 0.000112873 0.000476852 0.000121437 0.001736394 0.001157180 0.000896123 -0.001409304 -0.000401719 -0.000400554 -0.000529246 -0.000452802 -0.000281318 0.000546047 -0.000298567 0.000241586 0.001325552 0.000058637 -0.001169557 0.001219811 0.000505059 -0.000781152 -0.000651931 0.000127126 0.001065153 -0.000784399 -0.000882067 0.000282243 0.016608416 0.005476982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81421359416 -1769.81421568513 -0.000002090972 -1769.81421568154 0.000000003593 -1769.81421571000 -0.000000028464 -1769.81421571107 -0.000000001064 -1769.81421571166 -0.000000000588 -1769.81421571149 0.000000000166 -1769.81421571145 0.000000000041 -1769.81421571 8 1.763752934442e+03 -9.345237128322e+03 3.218886464824e+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) PT268271S Wed Sep 15 04:47:31 2021 -2.61683554e-01 2.46691041e+00 1.32770427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8142157 5.37E-9 1.004E-5 -17.3046775,8.4434652,8.8612123,-6.3627435,-1.463415,-0.198265 C01 [X(C18H15Cl1F3N3O2)] -1.2850138 1.8454048 -1.6911962 -0.000003794 0.000007062 0.000006371 0.000005528 -0.000003924 0.000014535 -0.000001281 0.000016075 -0.000000633 -0.000012262 -0.000002400 0.000012105 -0.000017594 -0.000009753 -0.000001959 0.000005959 -0.000000334 0.000002870 -0.000006289 0.000030391 0.000014336 0.000016798 0.000013591 -0.000005799 -0.000012825 -0.000004055 -0.000010281 0.000002473 -0.000006281 -0.000004945 0.000018007 -0.000020117 0.000035470 -0.000016797 -0.000002033 -0.000004438 0.000007528 -0.000004374 -0.000011476 0.000004609 0.000003120 0.000013032 -0.000019047 -0.000002710 -0.000019611 -0.000021278 0.000005459 -0.000013641 0.000023834 0.000008002 -0.000003787 -0.000003119 -0.000022161 0.000016245 -0.000001785 0.000020150 -0.000024093 0.000018410 -0.000018379 -0.000015639 -0.000010486 -0.000001549 -0.000004039 0.000001195 -0.000000755 0.000002163 0.000000070 0.000000680 -0.000003261 -0.000000467 -0.000003692 0.000006419 -0.000003497 0.000002619 0.000002325 -0.000001713 -0.000001699 0.000007843 0.000004129 0.000006783 -0.000001993 0.000003595 0.000000810 -0.000011707 0.000001569 0.000002458 -0.000005110 0.000003562 -0.000007902 -0.000003029 -0.000001574 -0.000004519 0.000000959 0.000002421 -0.000007614 0.000004340 0.000002673 -0.000009904 -0.000004689 0.000003387 -0.000000007 0.000007413 0.000010228 0.000015076 0.000004136 0.000001258 -0.000011826 -0.000003507 -0.000002224 0.000003037 -0.000006762 -0.000000727 0.000006611 -0.000001804 0.000000771 0.000002059 -0.000004153 0.000002593 -0.000004998 0.000007974 -0.000002901 0.000006996 -0.000002971 -0.000000937 0.000000006 0.000010794 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-DEPAZ21 PAULAPLA Optimization mefentrifluconazole CONF93 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 CONF93 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/CONF93/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 1.7674 1.357 1.3521 1.3636 1.4339 0.9713 1.3843 1.3941 1.3645 1.4576 1.3414 1.3231 1.3289 1.3599 1.536 1.5542 1.5374 1.4153 1.4019 1.0889 1.0869 1.091 1.0918 1.091 1.4 1.5195 1.3874 1.0802 1.3883 1.0795 1.3871 1.083 1.0784 1.0788 1.393 1.3897 1.3918 1.0829 1.3936 1.0828 1.3923 1.0824 1.3905 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 26 108.0571 119.7639 120.9724 109.3343 129.0244 102.7618 102.7841 107.9847 111.2125 107.5372 107.3831 113.1288 109.6255 125.7011 117.6164 116.6421 111.8568 107.1968 108.5547 109.3187 110.7 109.1177 112.7807 108.4624 110.0719 107.8038 109.2974 108.3001 120.499 125.3096 114.1818 123.0858 119.4891 117.4245 120.6516 120.0756 119.2715 119.0567 120.9663 119.9756 122.9099 117.0296 120.0103 107.4211 104.9583 113.2255 104.6842 114.3889 111.3911 110.4638 122.7038 126.8301 114.6403 121.7748 123.5838 121.1854 117.4582 121.251 119.4039 120.2368 120.3586 119.55 119.7188 120.7312 119.1232 120.2298 120.6457 119.0081 120.32 120.6709 119.1476 119.192 121.6603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 -155.7285 -38.1521 81.8807 27.4365 -155.1467 54.2951 -129.392 172.3843 0.9515 -64.8192 175.3614 57.6178 104.7563 -15.0631 -132.8067 -1.3445 179.1596 -171.8813 8.6228 -0.2751 179.3546 1.0924 -179.4376 -0.4956 179.8824 35.3591 -147.0413 -84.6572 92.9424 154.2504 -28.15 64.828 -176.6055 -56.3759 -177.2312 -58.6647 61.5649 -53.9593 64.6072 -175.1632 -170.3012 -50.9715 67.3507 70.5492 -170.1212 -51.7989 -49.2667 70.0629 -171.6148 -179.7382 -0.9312 2.6414 -178.5517 -178.9654 0.7628 -1.1461 178.5821 -2.4258 178.0038 178.6414 -0.929 -79.121 44.4023 162.8606 99.7522 -136.7245 -18.2662 -0.6299 179.7985 179.6367 0.0651 177.9155 0.5729 -2.5107 -179.8533 -176.5588 0.9368 3.0172 -179.4872 176.7109 -3.583 0.5382 -179.7557 -176.3729 3.5518 -0.0626 179.8621 -0.5286 179.8914 179.7656 0.1857 -0.4099 179.9541 179.6662 0.0302 -179.8966 0.056 -0.3184 179.6342 -179.6306 0.4168 0.0041 -179.9485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00295 0.00397 0.00517 0.00623 0.00780 0.00881 0.01146 0.01514 0.01700 0.01745 0.01755 0.01823 0.01918 0.01970 0.02112 0.02126 0.02412 0.02454 0.02520 0.02658 0.02685 0.02802 0.02914 0.02999 0.03012 0.03153 0.03694 0.04258 0.04415 0.04589 0.04854 0.05252 0.05684 0.05823 0.07153 0.07309 0.07733 0.08356 0.10839 0.10969 0.11196 0.11284 0.11391 0.11637 0.11974 0.12017 0.12170 0.12304 0.12369 0.12655 0.13014 0.14435 0.15112 0.15319 0.17165 0.17445 0.17513 0.17689 0.17869 0.18343 0.18551 0.19276 0.19493 0.20812 0.21416 0.21757 0.22120 0.22517 0.23036 0.23151 0.24290 0.24967 0.25220 0.25455 0.25527 0.27280 0.28990 0.29654 0.30316 0.30482 0.31157 0.32146 0.33603 0.33852 0.34276 0.34581 0.34664 0.35091 0.35515 0.35891 0.36018 0.36177 0.36232 0.36298 0.36321 0.36727 0.36901 0.37212 0.37533 0.38233 0.38978 0.40480 0.40736 0.41325 0.42763 0.43187 0.45753 0.46408 0.46575 0.46777 0.47764 0.48692 0.49041 0.49730 0.50959 0.52369 0.53236 0.55570 0.81583 Angle between quadratic step and forces= 72.65 degrees. 1 2 0.00038921 0.00000011 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33983 2.56445 2.55516 2.57685 2.70961 1.83543 2.61602 2.63439 2.57862 2.75455 2.53483 2.50026 2.51120 2.56980 2.90255 2.93703 2.90532 2.67451 2.64920 2.05773 2.05386 2.06173 2.06326 2.06175 2.64558 2.87136 2.62176 2.04127 2.62359 2.04005 2.62130 2.04657 2.03793 2.03871 2.63239 2.62612 2.63008 2.04643 2.63360 2.04627 2.63114 2.04544 2.62774 2.04539 1.88595 2.09027 2.11137 1.90824 2.25190 1.79353 1.79392 1.88469 1.94102 1.87688 1.87419 1.97447 1.91333 2.19390 2.05279 2.03579 1.95227 1.87094 1.89464 1.90797 1.93208 1.90446 1.96839 1.89303 1.92112 1.88153 1.90760 1.89019 2.10310 2.18707 1.99285 2.14825 2.08548 2.04944 2.10577 2.09571 2.08168 2.07793 2.11126 2.09397 2.14518 2.04255 2.09457 1.87485 1.83187 1.97616 1.82708 1.99646 1.94414 1.92796 2.14159 2.21360 2.00085 2.12537 2.15694 2.11508 2.05003 2.11623 2.08399 2.09853 2.10065 2.08654 2.08949 2.10716 2.07909 2.09841 2.10566 2.07708 2.09998 2.10611 2.07952 2.08029 2.12337 -2.71797 -0.66588 1.42909 0.47886 -2.70782 0.94763 -2.25832 3.00867 0.01661 -1.13131 3.06063 1.00562 1.82834 -0.26290 -2.31791 -0.02347 3.12692 -2.99990 0.15050 -0.00480 3.13033 0.01907 -3.13178 -0.00865 3.13954 0.61713 -2.56635 -1.47755 1.62215 2.69218 -0.49131 1.13146 -3.08235 -0.98395 -3.09327 -1.02389 1.07451 -0.94177 1.12761 -3.05717 -2.97232 -0.88962 1.17549 1.23132 -2.96917 -0.90406 -0.85987 1.22283 -2.99524 -3.13702 -0.01625 0.04610 -3.11631 -3.12354 0.01331 -0.02000 3.11685 -0.04234 3.10675 3.11788 -0.01621 -1.38092 0.77497 2.84245 1.74100 -2.38629 -0.31881 -0.01099 3.13808 3.13525 0.00114 3.10521 0.01000 -0.04382 -3.13903 -3.08153 0.01635 0.05266 -3.13264 3.08419 -0.06253 0.00939 -3.13733 -3.07829 0.06199 -0.00109 3.13919 -0.00923 3.13970 3.13750 0.00324 -0.00715 3.14079 3.13577 0.00053 -3.13979 0.00098 -0.00556 3.13521 -3.13515 0.00728 0.00007 -3.14069 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -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 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00003 -0.00003 -0.00000 0.00005 0.00006 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 0.00006 0.00003 -0.00004 0.00007 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00009 -0.00006 -0.00001 -0.00006 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00010 -0.00000 0.00001 -0.00004 -0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00012 -0.00008 -0.00004 -0.00000 -0.00004 0.00001 -0.00000 -0.00004 0.00008 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00008 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00002 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00011 0.00002 -0.00011 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00099 -0.00104 -0.00103 -0.00006 -0.00003 -0.00006 -0.00006 -0.00058 0.00011 0.00026 0.00029 0.00022 -0.00057 -0.00054 -0.00062 -0.00013 0.00009 0.00063 0.00084 -0.00006 -0.00007 0.00008 -0.00014 -0.00001 -0.00000 -0.00008 -0.00015 -0.00003 -0.00010 -0.00003 -0.00010 0.00021 0.00015 0.00022 0.00018 0.00013 0.00020 0.00019 0.00013 0.00020 0.00012 0.00009 0.00009 0.00008 0.00005 0.00004 0.00010 0.00007 0.00007 -0.00014 -0.00003 -0.00007 0.00004 0.00013 0.00012 0.00007 0.00006 0.00000 -0.00000 -0.00009 -0.00010 0.00026 0.00025 0.00022 0.00036 0.00035 0.00032 -0.00002 -0.00003 -0.00000 -0.00001 0.00008 0.00005 0.00009 0.00006 -0.00008 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00003 -0.00003 -0.00000 0.00005 0.00006 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 0.00006 0.00003 -0.00004 0.00007 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00009 -0.00006 -0.00001 -0.00006 -0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00010 -0.00000 0.00001 -0.00004 -0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00012 -0.00008 -0.00004 -0.00000 -0.00004 0.00001 -0.00000 -0.00004 0.00008 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00008 0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 0.00006 0.00002 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 0.00011 0.00002 -0.00011 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 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2.56446 2.55518 2.57689 2.70957 1.83546 2.61600 2.63439 2.57867 2.75460 2.53482 2.50023 2.51116 2.56980 2.90254 2.93709 2.90535 2.67447 2.64927 2.05772 2.05385 2.06172 2.06326 2.06174 2.64562 2.87126 2.62171 2.04126 2.62353 2.04005 2.62135 2.04657 2.03793 2.03871 2.63238 2.62612 2.63008 2.04643 2.63360 2.04627 2.63113 2.04543 2.62773 2.04539 1.88585 2.09027 2.11138 1.90820 2.25182 1.79354 1.79392 1.88470 1.94099 1.87691 1.87416 1.97448 1.91334 2.19402 2.05271 2.03575 1.95226 1.87090 1.89465 1.90797 1.93204 1.90454 1.96840 1.89300 1.92111 1.88152 1.90763 1.89020 2.10314 2.18698 1.99290 2.14826 2.08547 2.04944 2.10576 2.09566 2.08174 2.07795 2.11129 2.09393 2.14521 2.04253 2.09456 1.87485 1.83183 1.97626 1.82710 1.99635 1.94416 1.92799 2.14157 2.21359 2.00085 2.12538 2.15693 2.11508 2.05003 2.11623 2.08399 2.09852 2.10066 2.08654 2.08947 2.10717 2.07908 2.09842 2.10566 2.07707 2.10000 2.10610 2.07951 2.08029 2.12339 -2.71896 -0.66692 1.42806 0.47880 -2.70785 0.94757 -2.25838 3.00809 0.01672 -1.13105 3.06093 1.00584 1.82777 -0.26344 -2.31853 -0.02359 3.12701 -2.99927 0.15134 -0.00486 3.13026 0.01915 -3.13192 -0.00866 3.13954 0.61705 -2.56650 -1.47757 1.62205 2.69215 -0.49141 1.13167 -3.08219 -0.98372 -3.09308 -1.02376 1.07471 -0.94158 1.12774 -3.05698 -2.97220 -0.88953 1.17558 1.23139 -2.96912 -0.90402 -0.85976 1.22290 -2.99518 -3.13716 -0.01629 0.04603 -3.11628 -3.12340 0.01343 -0.01993 3.11690 -0.04233 3.10675 3.11779 -0.01631 -1.38066 0.77522 2.84268 1.74136 -2.38594 -0.31849 -0.01101 3.13805 3.13525 0.00112 3.10530 0.01005 -0.04373 -3.13897 -3.08161 0.01630 0.05259 -3.13268 3.08417 -0.06256 0.00939 -3.13735 -3.07828 0.06200 -0.00109 3.13919 -0.00922 3.13971 3.13752 0.00327 -0.00715 3.14079 3.13577 0.00052 -3.13979 0.00098 -0.00557 3.13520 -3.13515 0.00727 0.00008 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002062 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.839373e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2592.8206445043 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 -0.0481371631 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.681968 0.000000 8.800168 2.183701 0.000000 6.872093 2.157844 2.149987 0.000000 10.653513 2.741923 2.689026 4.199269 0.000000 5.912754 5.583967 5.922161 4.833031 6.400935 0.000000 12.001604 5.313543 3.972240 5.965891 2.986722 7.822549 0.000000 12.543269 5.162711 3.974285 6.086861 2.912799 8.618521 1.364547 0.000000 14.177158 7.253013 6.024303 8.091351 4.732042 9.872118 2.193527 2.258336 0.000000 10.397195 3.578628 3.071388 4.491612 1.433865 5.739358 2.495421 3.084284 4.420337 0.000000 9.010003 3.255374 3.033793 3.712789 2.403158 4.208801 3.804237 4.491646 5.839786 1.535965 0.000000 10.612175 4.413291 3.067489 4.818833 2.466623 6.387764 1.457644 2.456403 3.611482 1.554212 2.490213 0.000000 11.563454 4.803784 4.588218 5.934441 2.397536 6.415713 2.907069 3.547219 4.208884 1.537430 2.564764 2.526734 0.000000 7.844592 2.403458 2.415310 2.383188 2.913759 3.707471 4.688813 5.172728 6.832436 2.626662 1.415292 3.345274 3.878523 0.000000 9.036776 4.495847 4.361555 4.752107 3.626992 3.635029 4.578826 5.491472 6.437683 2.514117 1.401896 3.309895 2.868353 2.397448 0.000000 6.645803 3.260777 3.530856 2.621653 4.272256 2.435640 5.968294 6.544221 8.116124 3.892736 2.444217 4.559714 4.964964 1.399981 2.755427 0.000000 8.030588 5.025070 5.068252 4.888306 4.796048 2.363444 5.872388 6.792090 7.774368 3.822446 2.452267 4.526155 4.228911 2.795885 1.387378 2.403758 0.000000 6.757216 4.510559 4.726579 3.993171 5.048519 1.384340 6.467069 7.242144 8.525821 4.359205 2.826648 5.040602 5.107427 2.422655 2.391298 1.388343 1.387134 0.000000 7.985425 1.357049 1.352130 1.363609 2.846215 4.885106 4.815705 4.937156 6.924604 3.189924 2.607244 3.697400 4.621314 1.519456 3.840966 2.451825 4.308802 3.756595 0.000000 13.055740 6.608408 5.296106 7.253929 4.143220 8.674018 1.341374 2.207547 1.328867 3.497399 4.780678 2.527104 3.392275 5.826812 5.274374 7.035344 6.571866 7.353241 6.106730 0.000000 13.826338 6.425571 5.290941 7.409312 4.052799 9.774111 2.100038 1.323082 1.359877 4.146503 5.621727 3.495370 4.214986 6.427444 6.477215 7.788663 7.820775 8.397385 6.254533 2.101166 0.000000 4.520709 5.883940 6.163506 4.698419 7.144157 1.394062 8.577818 9.304166 10.703649 6.614210 5.091164 7.122818 7.491514 4.271636 4.770684 2.886550 3.609913 2.403304 5.132251 9.514980 10.521390 0.000000 4.025183 6.090701 5.925411 4.506486 7.331002 2.427953 8.414467 9.164492 10.553786 6.759523 5.318258 6.971963 7.797185 4.432868 5.142837 3.203526 4.143221 3.007864 5.116315 9.351419 10.385159 1.393001 0.000000 4.025205 6.497588 7.108261 5.402273 8.058955 2.379329 9.764973 10.404758 11.898506 7.679034 6.161650 8.322630 8.520925 5.258008 5.879124 3.865958 4.704721 3.500750 5.962630 10.745492 11.644244 1.389681 2.424920 0.000000 2.731166 6.866197 6.690101 5.055630 8.394883 3.689109 9.486703 10.161936 11.639758 7.938257 6.543570 8.072833 9.066409 5.522446 6.489754 4.338595 5.527348 4.343556 5.933492 10.466965 11.406635 2.404414 1.391779 2.797394 0.000000 2.730289 7.239121 7.766811 5.878277 9.045900 3.659347 10.710548 11.301765 12.879163 8.741924 7.252593 9.271920 9.702262 6.212274 7.092530 4.855614 5.963521 4.702964 6.686459 11.736394 12.572161 2.404947 2.799758 1.393643 2.429951 0.000000 1.767361 7.389654 7.561897 5.705464 9.178371 4.145607 10.566695 11.173072 12.742519 8.837366 7.397768 9.142342 9.926412 6.305977 7.333365 5.030281 6.285713 5.020616 6.655428 11.591801 12.445124 2.753351 2.400396 2.399033 1.392340 1.390538 0.000000 10.538526 5.197716 3.842456 5.341394 3.392026 6.150435 2.061305 3.322113 3.918074 2.172794 2.696403 1.088901 2.790276 3.673781 3.064055 4.665977 4.190432 4.876808 4.332913 2.638337 4.148084 6.941842 6.747360 8.218194 7.899475 9.194326 9.035115 0.000000 9.991768 4.031635 2.275533 4.102927 2.711677 6.323079 2.077071 2.723581 4.221957 2.188837 2.740427 1.086855 3.477164 3.125783 3.754500 4.318009 4.784529 5.015824 3.149025 3.258712 3.900212 6.858826 6.553510 8.049956 7.530499 8.871702 8.622996 1.772614 0.000000 11.726772 5.657607 5.220874 6.521513 3.363602 6.426952 3.102544 4.047205 4.231352 2.202949 2.937817 2.718987 1.091020 4.345676 2.800818 5.280150 4.104114 5.184860 5.281502 3.253054 4.565918 7.563261 7.823511 8.669573 9.135466 9.875291 10.063203 2.547700 3.757226 0.000000 12.482479 5.225259 4.945853 6.529275 2.553228 7.472455 2.638390 2.995308 3.476209 2.149177 3.483220 2.822535 1.091832 4.692877 3.945612 5.887544 5.313845 6.145868 5.180136 2.961152 3.423815 8.510599 8.773373 9.529003 10.007551 10.683035 10.879939 3.260060 3.773581 1.763765 0.000000 11.529198 4.771275 5.032795 6.087497 2.708203 6.192789 3.953785 4.441614 5.184238 2.169193 2.753401 3.476392 1.091032 3.968694 2.882473 4.907729 4.094531 4.962543 4.794310 4.456416 5.111492 7.339399 7.834505 8.243757 9.123420 9.483141 9.857399 3.738578 4.321138 1.779726 1.769328 0.000000 10.012944 5.322024 5.095861 5.746808 3.943173 4.476399 4.432157 5.449675 6.031652 2.678911 2.150115 3.382550 2.469165 3.385043 1.080192 3.835212 2.114737 3.355753 4.742381 4.873197 6.259465 5.689689 6.063981 6.795078 7.430188 8.042410 8.298241 2.969392 4.082730 2.062017 3.529681 2.530741 0.000000 5.795939 3.324899 3.758161 2.215710 4.943954 2.677812 6.753871 7.215056 8.928822 4.775216 3.421800 5.373252 5.937715 2.154107 3.834911 1.079550 3.376958 2.135084 2.603006 7.889920 8.501564 2.603525 2.837894 3.365927 3.719628 4.145029 4.272876 5.553863 4.966776 6.316676 6.806786 5.865948 4.914589 0.000000 11.376533 3.357316 2.947819 4.759510 0.971267 7.294672 2.514513 2.082217 4.041302 1.965371 3.213574 2.474929 2.729734 3.736776 4.408689 5.126594 5.639089 5.929752 3.465512 3.661910 3.198382 8.002050 8.092373 8.948807 9.116674 9.893412 9.951258 3.510255 2.704035 3.650483 2.510451 3.237899 4.604798 5.760266 0.000000 8.354076 6.084922 6.128121 5.928076 5.730733 2.574929 6.594034 7.602964 8.361618 4.668678 3.430323 5.314674 4.816461 3.878828 2.154973 3.385138 1.082999 2.144338 5.390985 7.135138 8.544962 3.899294 4.512573 4.920894 5.892409 6.212495 6.601682 4.824759 5.667648 4.500166 5.904246 4.625872 2.442318 4.269317 6.551123 0.000000 13.038432 7.174311 5.843624 7.657191 4.768115 8.509371 2.127307 3.234582 2.155689 3.839370 4.911845 2.854811 3.579218 6.049556 5.129942 7.127266 6.349526 7.254415 6.550105 1.078424 3.158229 9.400507 9.226124 10.675411 10.381037 11.694413 11.543087 2.528651 3.657019 3.102908 3.364683 4.625228 4.591888 8.040122 4.455833 6.774104 0.000000 14.594249 6.905617 5.898564 8.014626 4.668714 10.670393 3.140191 2.101837 2.153187 5.005556 6.492631 4.480253 5.055050 7.215462 7.417572 8.601644 8.763958 9.288272 6.887337 3.143603 1.078838 11.389597 11.265352 12.467447 12.248315 13.371037 13.252025 5.199901 4.788939 5.499467 4.169570 5.851612 7.226278 9.258363 3.737151 9.516344 4.172169 0.000000 4.883566 5.946426 5.437398 4.360792 6.857895 2.673396 7.614233 8.440098 9.718423 6.160075 4.798413 6.190298 7.211764 4.061216 4.620385 3.047020 3.765463 2.853558 4.816942 8.493479 9.622247 2.152319 1.082924 3.403177 2.152504 3.882639 3.387182 5.881714 5.770908 7.159763 8.167425 7.377638 5.484998 2.951679 7.557298 4.174194 8.323626 10.535737 0.000000 4.888102 6.659306 7.533958 5.888105 8.169337 2.587223 10.063723 10.678772 12.153073 7.830830 6.329416 8.645971 8.530667 5.528729 5.967663 4.184918 4.784692 3.709677 6.302464 11.025217 11.895422 2.143769 3.400070 1.082839 3.880104 2.158032 3.388256 8.568779 8.477231 8.707215 9.540933 8.120441 6.827239 3.803459 9.100044 4.915603 10.961820 12.700710 4.288152 0.000000 2.870950 7.302188 6.841430 5.330024 8.770124 4.573092 9.604663 10.279314 11.725232 8.299562 6.998320 8.239658 9.498637 5.988882 7.022515 4.957075 6.169889 5.066536 6.272167 10.564536 11.503959 3.388945 2.150708 3.879777 1.082398 3.409156 2.155593 8.044730 7.607586 9.538335 10.396832 9.667224 7.936649 4.363851 9.412768 6.560612 10.473943 12.340341 2.484056 4.962501 0.000000 2.870653 7.910181 8.619888 6.654575 9.846356 4.529964 11.659662 12.202459 13.827775 9.620940 8.139613 10.230352 10.549884 7.082138 7.986363 5.740974 6.850142 5.604364 7.490609 12.706200 13.480980 3.389152 3.882119 2.153320 3.409592 1.082374 2.154214 10.191238 9.837071 10.762723 11.522824 10.259326 8.929366 4.993622 10.708327 7.063610 12.687860 14.251747 4.965008 2.493401 4.301437 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397871 0.0698324 0.0663118 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.76D-07 NBFU= 689 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81421571134 -1769.81421571153 -0.000000000197 -1769.81421571 2 1.763752935656e+03 -9.345237128122e+03 3.218886463410e+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. 13077 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= 730000000 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= 5.99D-14 1.00D-09 XBig12= 3.35D+02 6.46D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 5.86D+01 1.11D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 5.30D-01 5.49D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 2.91D-03 3.51D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 8.47D-06 2.15D-04. 121 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.81D-08 9.71D-06. 59 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.57D-11 3.35D-07. 4 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 3.25D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 814 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.996 25.905 334.816 10.825 -0.616 283.020 459.094 29.706 367.936 14.154 1.595 307.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144923.500S Wed Sep 15 06:10:26 2021 -2.61683411e-01 2.46691004e+00 1.32770428e+00 4.54995884e+02 2.59053721e+01 3.34815583e+02 1.08249154e+01 -6.15935977e-01 2.83020216e+02 -5.0765 0.0018 0.0020 0.0026 5.8269 9.2644 15.9866 22.7434 38.9062 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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-0.000004153 0.000002594 -0.000004998 0.000007972 -0.000002900 0.000006997 -0.000002972 -0.000000936 0.000000007 0.000010793 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 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 CONF93 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 2592.8206445043 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 -0.0481371631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.681968 0.000000 8.800168 2.183701 0.000000 6.872093 2.157844 2.149987 0.000000 10.653513 2.741923 2.689026 4.199269 0.000000 5.912754 5.583967 5.922161 4.833031 6.400935 0.000000 12.001604 5.313543 3.972240 5.965891 2.986722 7.822549 0.000000 12.543269 5.162711 3.974285 6.086861 2.912799 8.618521 1.364547 0.000000 14.177158 7.253013 6.024303 8.091351 4.732042 9.872118 2.193527 2.258336 0.000000 10.397195 3.578628 3.071388 4.491612 1.433865 5.739358 2.495421 3.084284 4.420337 0.000000 9.010003 3.255374 3.033793 3.712789 2.403158 4.208801 3.804237 4.491646 5.839786 1.535965 0.000000 10.612175 4.413291 3.067489 4.818833 2.466623 6.387764 1.457644 2.456403 3.611482 1.554212 2.490213 0.000000 11.563454 4.803784 4.588218 5.934441 2.397536 6.415713 2.907069 3.547219 4.208884 1.537430 2.564764 2.526734 0.000000 7.844592 2.403458 2.415310 2.383188 2.913759 3.707471 4.688813 5.172728 6.832436 2.626662 1.415292 3.345274 3.878523 0.000000 9.036776 4.495847 4.361555 4.752107 3.626992 3.635029 4.578826 5.491472 6.437683 2.514117 1.401896 3.309895 2.868353 2.397448 0.000000 6.645803 3.260777 3.530856 2.621653 4.272256 2.435640 5.968294 6.544221 8.116124 3.892736 2.444217 4.559714 4.964964 1.399981 2.755427 0.000000 8.030588 5.025070 5.068252 4.888306 4.796048 2.363444 5.872388 6.792090 7.774368 3.822446 2.452267 4.526155 4.228911 2.795885 1.387378 2.403758 0.000000 6.757216 4.510559 4.726579 3.993171 5.048519 1.384340 6.467069 7.242144 8.525821 4.359205 2.826648 5.040602 5.107427 2.422655 2.391298 1.388343 1.387134 0.000000 7.985425 1.357049 1.352130 1.363609 2.846215 4.885106 4.815705 4.937156 6.924604 3.189924 2.607244 3.697400 4.621314 1.519456 3.840966 2.451825 4.308802 3.756595 0.000000 13.055740 6.608408 5.296106 7.253929 4.143220 8.674018 1.341374 2.207547 1.328867 3.497399 4.780678 2.527104 3.392275 5.826812 5.274374 7.035344 6.571866 7.353241 6.106730 0.000000 13.826338 6.425571 5.290941 7.409312 4.052799 9.774111 2.100038 1.323082 1.359877 4.146503 5.621727 3.495370 4.214986 6.427444 6.477215 7.788663 7.820775 8.397385 6.254533 2.101166 0.000000 4.520709 5.883940 6.163506 4.698419 7.144157 1.394062 8.577818 9.304166 10.703649 6.614210 5.091164 7.122818 7.491514 4.271636 4.770684 2.886550 3.609913 2.403304 5.132251 9.514980 10.521390 0.000000 4.025183 6.090701 5.925411 4.506486 7.331002 2.427953 8.414467 9.164492 10.553786 6.759523 5.318258 6.971963 7.797185 4.432868 5.142837 3.203526 4.143221 3.007864 5.116315 9.351419 10.385159 1.393001 0.000000 4.025205 6.497588 7.108261 5.402273 8.058955 2.379329 9.764973 10.404758 11.898506 7.679034 6.161650 8.322630 8.520925 5.258008 5.879124 3.865958 4.704721 3.500750 5.962630 10.745492 11.644244 1.389681 2.424920 0.000000 2.731166 6.866197 6.690101 5.055630 8.394883 3.689109 9.486703 10.161936 11.639758 7.938257 6.543570 8.072833 9.066409 5.522446 6.489754 4.338595 5.527348 4.343556 5.933492 10.466965 11.406635 2.404414 1.391779 2.797394 0.000000 2.730289 7.239121 7.766811 5.878277 9.045900 3.659347 10.710548 11.301765 12.879163 8.741924 7.252593 9.271920 9.702262 6.212274 7.092530 4.855614 5.963521 4.702964 6.686459 11.736394 12.572161 2.404947 2.799758 1.393643 2.429951 0.000000 1.767361 7.389654 7.561897 5.705464 9.178371 4.145607 10.566695 11.173072 12.742519 8.837366 7.397768 9.142342 9.926412 6.305977 7.333365 5.030281 6.285713 5.020616 6.655428 11.591801 12.445124 2.753351 2.400396 2.399033 1.392340 1.390538 0.000000 10.538526 5.197716 3.842456 5.341394 3.392026 6.150435 2.061305 3.322113 3.918074 2.172794 2.696403 1.088901 2.790276 3.673781 3.064055 4.665977 4.190432 4.876808 4.332913 2.638337 4.148084 6.941842 6.747360 8.218194 7.899475 9.194326 9.035115 0.000000 9.991768 4.031635 2.275533 4.102927 2.711677 6.323079 2.077071 2.723581 4.221957 2.188837 2.740427 1.086855 3.477164 3.125783 3.754500 4.318009 4.784529 5.015824 3.149025 3.258712 3.900212 6.858826 6.553510 8.049956 7.530499 8.871702 8.622996 1.772614 0.000000 11.726772 5.657607 5.220874 6.521513 3.363602 6.426952 3.102544 4.047205 4.231352 2.202949 2.937817 2.718987 1.091020 4.345676 2.800818 5.280150 4.104114 5.184860 5.281502 3.253054 4.565918 7.563261 7.823511 8.669573 9.135466 9.875291 10.063203 2.547700 3.757226 0.000000 12.482479 5.225259 4.945853 6.529275 2.553228 7.472455 2.638390 2.995308 3.476209 2.149177 3.483220 2.822535 1.091832 4.692877 3.945612 5.887544 5.313845 6.145868 5.180136 2.961152 3.423815 8.510599 8.773373 9.529003 10.007551 10.683035 10.879939 3.260060 3.773581 1.763765 0.000000 11.529198 4.771275 5.032795 6.087497 2.708203 6.192789 3.953785 4.441614 5.184238 2.169193 2.753401 3.476392 1.091032 3.968694 2.882473 4.907729 4.094531 4.962543 4.794310 4.456416 5.111492 7.339399 7.834505 8.243757 9.123420 9.483141 9.857399 3.738578 4.321138 1.779726 1.769328 0.000000 10.012944 5.322024 5.095861 5.746808 3.943173 4.476399 4.432157 5.449675 6.031652 2.678911 2.150115 3.382550 2.469165 3.385043 1.080192 3.835212 2.114737 3.355753 4.742381 4.873197 6.259465 5.689689 6.063981 6.795078 7.430188 8.042410 8.298241 2.969392 4.082730 2.062017 3.529681 2.530741 0.000000 5.795939 3.324899 3.758161 2.215710 4.943954 2.677812 6.753871 7.215056 8.928822 4.775216 3.421800 5.373252 5.937715 2.154107 3.834911 1.079550 3.376958 2.135084 2.603006 7.889920 8.501564 2.603525 2.837894 3.365927 3.719628 4.145029 4.272876 5.553863 4.966776 6.316676 6.806786 5.865948 4.914589 0.000000 11.376533 3.357316 2.947819 4.759510 0.971267 7.294672 2.514513 2.082217 4.041302 1.965371 3.213574 2.474929 2.729734 3.736776 4.408689 5.126594 5.639089 5.929752 3.465512 3.661910 3.198382 8.002050 8.092373 8.948807 9.116674 9.893412 9.951258 3.510255 2.704035 3.650483 2.510451 3.237899 4.604798 5.760266 0.000000 8.354076 6.084922 6.128121 5.928076 5.730733 2.574929 6.594034 7.602964 8.361618 4.668678 3.430323 5.314674 4.816461 3.878828 2.154973 3.385138 1.082999 2.144338 5.390985 7.135138 8.544962 3.899294 4.512573 4.920894 5.892409 6.212495 6.601682 4.824759 5.667648 4.500166 5.904246 4.625872 2.442318 4.269317 6.551123 0.000000 13.038432 7.174311 5.843624 7.657191 4.768115 8.509371 2.127307 3.234582 2.155689 3.839370 4.911845 2.854811 3.579218 6.049556 5.129942 7.127266 6.349526 7.254415 6.550105 1.078424 3.158229 9.400507 9.226124 10.675411 10.381037 11.694413 11.543087 2.528651 3.657019 3.102908 3.364683 4.625228 4.591888 8.040122 4.455833 6.774104 0.000000 14.594249 6.905617 5.898564 8.014626 4.668714 10.670393 3.140191 2.101837 2.153187 5.005556 6.492631 4.480253 5.055050 7.215462 7.417572 8.601644 8.763958 9.288272 6.887337 3.143603 1.078838 11.389597 11.265352 12.467447 12.248315 13.371037 13.252025 5.199901 4.788939 5.499467 4.169570 5.851612 7.226278 9.258363 3.737151 9.516344 4.172169 0.000000 4.883566 5.946426 5.437398 4.360792 6.857895 2.673396 7.614233 8.440098 9.718423 6.160075 4.798413 6.190298 7.211764 4.061216 4.620385 3.047020 3.765463 2.853558 4.816942 8.493479 9.622247 2.152319 1.082924 3.403177 2.152504 3.882639 3.387182 5.881714 5.770908 7.159763 8.167425 7.377638 5.484998 2.951679 7.557298 4.174194 8.323626 10.535737 0.000000 4.888102 6.659306 7.533958 5.888105 8.169337 2.587223 10.063723 10.678772 12.153073 7.830830 6.329416 8.645971 8.530667 5.528729 5.967663 4.184918 4.784692 3.709677 6.302464 11.025217 11.895422 2.143769 3.400070 1.082839 3.880104 2.158032 3.388256 8.568779 8.477231 8.707215 9.540933 8.120441 6.827239 3.803459 9.100044 4.915603 10.961820 12.700710 4.288152 0.000000 2.870950 7.302188 6.841430 5.330024 8.770124 4.573092 9.604663 10.279314 11.725232 8.299562 6.998320 8.239658 9.498637 5.988882 7.022515 4.957075 6.169889 5.066536 6.272167 10.564536 11.503959 3.388945 2.150708 3.879777 1.082398 3.409156 2.155593 8.044730 7.607586 9.538335 10.396832 9.667224 7.936649 4.363851 9.412768 6.560612 10.473943 12.340341 2.484056 4.962501 0.000000 2.870653 7.910181 8.619888 6.654575 9.846356 4.529964 11.659662 12.202459 13.827775 9.620940 8.139613 10.230352 10.549884 7.082138 7.986363 5.740974 6.850142 5.604364 7.490609 12.706200 13.480980 3.389152 3.882119 2.153320 3.409592 1.082374 2.154214 10.191238 9.837071 10.762723 11.522824 10.259326 8.929366 4.993622 10.708327 7.063610 12.687860 14.251747 4.965008 2.493401 4.301437 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397871 0.0698324 0.0663118 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.76D-07 NBFU= 689 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81421571138 -1769.81421571 1 1.763752935445e+03 -9.345237125668e+03 3.218886461167e+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. PT1650S Wed Sep 15 06:11:31 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Wavefunction mefentrifluconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8142157 RMSD=5.153e-09 Dipole=-1.2850135,1.8454049,-1.6911959 Quadrupole=-17.3046729,8.4434668,8.8612061,-6.3627354,-1.4634164,-0.1982645 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4515132248 -3.0958103002 1.6007243705 0 2.1142457848 -1.9674627878 0.7456399191 0 1.8273946224 -0.1254486318 1.8828524924 0 0.2495955573 -1.5807889417 1.7604559243 0 3.5233788399 0.1952532494 -0.1791003987 0 -2.517116809 -0.6927966122 -2.1015327691 0 3.7940038989 3.0708985307 0.5811211812 0 4.8116561231 2.4104219796 1.2057350734 0 5.5071395155 4.4381431334 0.4952890732 0 2.7076119609 1.241573161 -0.7228902794 0 1.3138699396 0.6596543785 -1.0022481956 0 2.530473645 2.4029499458 0.2946554845 0 3.4079424207 1.7652553053 -1.9873999331 0 0.6557198409 -0.3193585272 -0.2203119407 0 0.6041583814 1.1702837963 -2.0980942231 0 -0.6171940734 -0.7779847128 -0.579895131 0 -0.6702431126 0.7423594453 -2.4410218703 0 -1.276851187 -0.2456319341 -1.6794174859 0 1.2266525029 -0.9792799485 1.0235872493 0 4.2349508004 4.2633442488 0.1534271987 0 5.8109783823 3.2741814875 1.1294356152 0 -3.3995923965 -1.2563821922 -1.181197857 0 -3.7653122942 -0.575452545 -0.0223035871 0 -3.9601651176 -2.4869435512 -1.5016520397 0 -4.7016469417 -1.1428878848 0.8369650282 0 -4.905542274 -3.0544365912 -0.6493284236 0 -5.2603907856 -2.37594716 0.5114177882 0 1.8591017998 3.1504368723 -0.1251414904 0 2.1141564428 2.0351157574 1.2288028933 0 2.9497426836 2.6750998863 -2.3779908831 0 4.4458322084 1.9947164413 -1.7379416008 0 3.4036165137 0.9978157116 -2.7628797947 0 1.0538923811 1.9363897068 -2.7126149052 0 -1.0994197041 -1.5480857259 0.0030551612 0 4.231979294 0.6063293765 0.342686374 0 -1.1887273744 1.1631221946 -3.2936769107 0 3.608255202 4.9582666924 -0.3826090182 0 6.7815752904 3.0584330909 1.548108251 0 -3.3208865177 0.3845073762 0.2094011736 0 -3.6593553731 -2.9936190633 -2.4101304289 0 -4.9942270537 -0.626252494 1.7419901454 0 -5.3506750951 -4.0119510481 -0.8871444586 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 CONF93 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 2592.8206445043 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 -0.0481371631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.681968 0.000000 8.800168 2.183701 0.000000 6.872093 2.157844 2.149987 0.000000 10.653513 2.741923 2.689026 4.199269 0.000000 5.912754 5.583967 5.922161 4.833031 6.400935 0.000000 12.001604 5.313543 3.972240 5.965891 2.986722 7.822549 0.000000 12.543269 5.162711 3.974285 6.086861 2.912799 8.618521 1.364547 0.000000 14.177158 7.253013 6.024303 8.091351 4.732042 9.872118 2.193527 2.258336 0.000000 10.397195 3.578628 3.071388 4.491612 1.433865 5.739358 2.495421 3.084284 4.420337 0.000000 9.010003 3.255374 3.033793 3.712789 2.403158 4.208801 3.804237 4.491646 5.839786 1.535965 0.000000 10.612175 4.413291 3.067489 4.818833 2.466623 6.387764 1.457644 2.456403 3.611482 1.554212 2.490213 0.000000 11.563454 4.803784 4.588218 5.934441 2.397536 6.415713 2.907069 3.547219 4.208884 1.537430 2.564764 2.526734 0.000000 7.844592 2.403458 2.415310 2.383188 2.913759 3.707471 4.688813 5.172728 6.832436 2.626662 1.415292 3.345274 3.878523 0.000000 9.036776 4.495847 4.361555 4.752107 3.626992 3.635029 4.578826 5.491472 6.437683 2.514117 1.401896 3.309895 2.868353 2.397448 0.000000 6.645803 3.260777 3.530856 2.621653 4.272256 2.435640 5.968294 6.544221 8.116124 3.892736 2.444217 4.559714 4.964964 1.399981 2.755427 0.000000 8.030588 5.025070 5.068252 4.888306 4.796048 2.363444 5.872388 6.792090 7.774368 3.822446 2.452267 4.526155 4.228911 2.795885 1.387378 2.403758 0.000000 6.757216 4.510559 4.726579 3.993171 5.048519 1.384340 6.467069 7.242144 8.525821 4.359205 2.826648 5.040602 5.107427 2.422655 2.391298 1.388343 1.387134 0.000000 7.985425 1.357049 1.352130 1.363609 2.846215 4.885106 4.815705 4.937156 6.924604 3.189924 2.607244 3.697400 4.621314 1.519456 3.840966 2.451825 4.308802 3.756595 0.000000 13.055740 6.608408 5.296106 7.253929 4.143220 8.674018 1.341374 2.207547 1.328867 3.497399 4.780678 2.527104 3.392275 5.826812 5.274374 7.035344 6.571866 7.353241 6.106730 0.000000 13.826338 6.425571 5.290941 7.409312 4.052799 9.774111 2.100038 1.323082 1.359877 4.146503 5.621727 3.495370 4.214986 6.427444 6.477215 7.788663 7.820775 8.397385 6.254533 2.101166 0.000000 4.520709 5.883940 6.163506 4.698419 7.144157 1.394062 8.577818 9.304166 10.703649 6.614210 5.091164 7.122818 7.491514 4.271636 4.770684 2.886550 3.609913 2.403304 5.132251 9.514980 10.521390 0.000000 4.025183 6.090701 5.925411 4.506486 7.331002 2.427953 8.414467 9.164492 10.553786 6.759523 5.318258 6.971963 7.797185 4.432868 5.142837 3.203526 4.143221 3.007864 5.116315 9.351419 10.385159 1.393001 0.000000 4.025205 6.497588 7.108261 5.402273 8.058955 2.379329 9.764973 10.404758 11.898506 7.679034 6.161650 8.322630 8.520925 5.258008 5.879124 3.865958 4.704721 3.500750 5.962630 10.745492 11.644244 1.389681 2.424920 0.000000 2.731166 6.866197 6.690101 5.055630 8.394883 3.689109 9.486703 10.161936 11.639758 7.938257 6.543570 8.072833 9.066409 5.522446 6.489754 4.338595 5.527348 4.343556 5.933492 10.466965 11.406635 2.404414 1.391779 2.797394 0.000000 2.730289 7.239121 7.766811 5.878277 9.045900 3.659347 10.710548 11.301765 12.879163 8.741924 7.252593 9.271920 9.702262 6.212274 7.092530 4.855614 5.963521 4.702964 6.686459 11.736394 12.572161 2.404947 2.799758 1.393643 2.429951 0.000000 1.767361 7.389654 7.561897 5.705464 9.178371 4.145607 10.566695 11.173072 12.742519 8.837366 7.397768 9.142342 9.926412 6.305977 7.333365 5.030281 6.285713 5.020616 6.655428 11.591801 12.445124 2.753351 2.400396 2.399033 1.392340 1.390538 0.000000 10.538526 5.197716 3.842456 5.341394 3.392026 6.150435 2.061305 3.322113 3.918074 2.172794 2.696403 1.088901 2.790276 3.673781 3.064055 4.665977 4.190432 4.876808 4.332913 2.638337 4.148084 6.941842 6.747360 8.218194 7.899475 9.194326 9.035115 0.000000 9.991768 4.031635 2.275533 4.102927 2.711677 6.323079 2.077071 2.723581 4.221957 2.188837 2.740427 1.086855 3.477164 3.125783 3.754500 4.318009 4.784529 5.015824 3.149025 3.258712 3.900212 6.858826 6.553510 8.049956 7.530499 8.871702 8.622996 1.772614 0.000000 11.726772 5.657607 5.220874 6.521513 3.363602 6.426952 3.102544 4.047205 4.231352 2.202949 2.937817 2.718987 1.091020 4.345676 2.800818 5.280150 4.104114 5.184860 5.281502 3.253054 4.565918 7.563261 7.823511 8.669573 9.135466 9.875291 10.063203 2.547700 3.757226 0.000000 12.482479 5.225259 4.945853 6.529275 2.553228 7.472455 2.638390 2.995308 3.476209 2.149177 3.483220 2.822535 1.091832 4.692877 3.945612 5.887544 5.313845 6.145868 5.180136 2.961152 3.423815 8.510599 8.773373 9.529003 10.007551 10.683035 10.879939 3.260060 3.773581 1.763765 0.000000 11.529198 4.771275 5.032795 6.087497 2.708203 6.192789 3.953785 4.441614 5.184238 2.169193 2.753401 3.476392 1.091032 3.968694 2.882473 4.907729 4.094531 4.962543 4.794310 4.456416 5.111492 7.339399 7.834505 8.243757 9.123420 9.483141 9.857399 3.738578 4.321138 1.779726 1.769328 0.000000 10.012944 5.322024 5.095861 5.746808 3.943173 4.476399 4.432157 5.449675 6.031652 2.678911 2.150115 3.382550 2.469165 3.385043 1.080192 3.835212 2.114737 3.355753 4.742381 4.873197 6.259465 5.689689 6.063981 6.795078 7.430188 8.042410 8.298241 2.969392 4.082730 2.062017 3.529681 2.530741 0.000000 5.795939 3.324899 3.758161 2.215710 4.943954 2.677812 6.753871 7.215056 8.928822 4.775216 3.421800 5.373252 5.937715 2.154107 3.834911 1.079550 3.376958 2.135084 2.603006 7.889920 8.501564 2.603525 2.837894 3.365927 3.719628 4.145029 4.272876 5.553863 4.966776 6.316676 6.806786 5.865948 4.914589 0.000000 11.376533 3.357316 2.947819 4.759510 0.971267 7.294672 2.514513 2.082217 4.041302 1.965371 3.213574 2.474929 2.729734 3.736776 4.408689 5.126594 5.639089 5.929752 3.465512 3.661910 3.198382 8.002050 8.092373 8.948807 9.116674 9.893412 9.951258 3.510255 2.704035 3.650483 2.510451 3.237899 4.604798 5.760266 0.000000 8.354076 6.084922 6.128121 5.928076 5.730733 2.574929 6.594034 7.602964 8.361618 4.668678 3.430323 5.314674 4.816461 3.878828 2.154973 3.385138 1.082999 2.144338 5.390985 7.135138 8.544962 3.899294 4.512573 4.920894 5.892409 6.212495 6.601682 4.824759 5.667648 4.500166 5.904246 4.625872 2.442318 4.269317 6.551123 0.000000 13.038432 7.174311 5.843624 7.657191 4.768115 8.509371 2.127307 3.234582 2.155689 3.839370 4.911845 2.854811 3.579218 6.049556 5.129942 7.127266 6.349526 7.254415 6.550105 1.078424 3.158229 9.400507 9.226124 10.675411 10.381037 11.694413 11.543087 2.528651 3.657019 3.102908 3.364683 4.625228 4.591888 8.040122 4.455833 6.774104 0.000000 14.594249 6.905617 5.898564 8.014626 4.668714 10.670393 3.140191 2.101837 2.153187 5.005556 6.492631 4.480253 5.055050 7.215462 7.417572 8.601644 8.763958 9.288272 6.887337 3.143603 1.078838 11.389597 11.265352 12.467447 12.248315 13.371037 13.252025 5.199901 4.788939 5.499467 4.169570 5.851612 7.226278 9.258363 3.737151 9.516344 4.172169 0.000000 4.883566 5.946426 5.437398 4.360792 6.857895 2.673396 7.614233 8.440098 9.718423 6.160075 4.798413 6.190298 7.211764 4.061216 4.620385 3.047020 3.765463 2.853558 4.816942 8.493479 9.622247 2.152319 1.082924 3.403177 2.152504 3.882639 3.387182 5.881714 5.770908 7.159763 8.167425 7.377638 5.484998 2.951679 7.557298 4.174194 8.323626 10.535737 0.000000 4.888102 6.659306 7.533958 5.888105 8.169337 2.587223 10.063723 10.678772 12.153073 7.830830 6.329416 8.645971 8.530667 5.528729 5.967663 4.184918 4.784692 3.709677 6.302464 11.025217 11.895422 2.143769 3.400070 1.082839 3.880104 2.158032 3.388256 8.568779 8.477231 8.707215 9.540933 8.120441 6.827239 3.803459 9.100044 4.915603 10.961820 12.700710 4.288152 0.000000 2.870950 7.302188 6.841430 5.330024 8.770124 4.573092 9.604663 10.279314 11.725232 8.299562 6.998320 8.239658 9.498637 5.988882 7.022515 4.957075 6.169889 5.066536 6.272167 10.564536 11.503959 3.388945 2.150708 3.879777 1.082398 3.409156 2.155593 8.044730 7.607586 9.538335 10.396832 9.667224 7.936649 4.363851 9.412768 6.560612 10.473943 12.340341 2.484056 4.962501 0.000000 2.870653 7.910181 8.619888 6.654575 9.846356 4.529964 11.659662 12.202459 13.827775 9.620940 8.139613 10.230352 10.549884 7.082138 7.986363 5.740974 6.850142 5.604364 7.490609 12.706200 13.480980 3.389152 3.882119 2.153320 3.409592 1.082374 2.154214 10.191238 9.837071 10.762723 11.522824 10.259326 8.929366 4.993622 10.708327 7.063610 12.687860 14.251747 4.965008 2.493401 4.301437 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397871 0.0698324 0.0663118 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= 1.32D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.76D-07 NBFU= 689 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= 695 695 695 695 695 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81421571138 -1769.81421571 1 1.763752935445e+03 -9.345237125668e+03 3.218886461167e+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 4.5075 275.06 0.1251 0.000 100 104 0.10181 102 103 0.67327 102 104 -0.10806 -1769.64856642 2 Singlet-A 4.8702 254.58 0.2915 0.000 102 103 0.12014 102 104 0.66404 102 105 0.12771 3 Singlet-A 4.9634 249.80 0.0679 0.000 99 104 0.13420 100 106 0.14191 101 103 0.21489 101 104 -0.13257 102 104 -0.15039 102 105 0.58036 4 Singlet-A 5.1594 240.31 0.0802 0.000 101 103 0.62092 102 105 -0.27426 5 Singlet-A 5.3342 232.43 0.0142 0.000 101 104 -0.28529 102 106 0.60301 102 107 -0.11097 6 Singlet-A 5.5303 224.19 0.0073 0.000 98 103 -0.10533 100 103 0.15141 100 104 0.18263 100 105 -0.15525 101 104 0.31143 101 105 0.44350 102 105 0.15403 102 106 0.20615 7 Singlet-A 5.6056 221.18 0.0182 0.000 98 103 -0.21204 100 104 -0.17782 101 104 0.35334 101 105 -0.28522 101 106 0.17193 102 106 0.11139 102 107 0.33559 8 Singlet-A 5.6695 218.69 0.0011 0.000 97 103 -0.11951 98 103 0.23172 101 104 -0.21265 101 107 0.11531 102 107 0.56757 9 Singlet-A 5.6727 218.56 0.0349 0.000 97 103 -0.12959 99 103 -0.26725 100 103 0.59954 101 105 -0.13775 101 106 -0.10988 10 Singlet-A 5.7280 216.45 0.0025 0.000 101 108 -0.14487 101 109 -0.13348 102 107 -0.10598 102 108 0.59565 102 109 0.22233 102 110 0.11696 PT59383.900S Wed Sep 15 06:45:34 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8142157 RMSD=6.487e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4515132248 -3.0958103002 1.6007243705 0 2.1142457848 -1.9674627878 0.7456399191 0 1.8273946224 -0.1254486318 1.8828524924 0 0.2495955573 -1.5807889417 1.7604559243 0 3.5233788399 0.1952532494 -0.1791003987 0 -2.517116809 -0.6927966122 -2.1015327691 0 3.7940038989 3.0708985307 0.5811211812 0 4.8116561231 2.4104219796 1.2057350734 0 5.5071395155 4.4381431334 0.4952890732 0 2.7076119609 1.241573161 -0.7228902794 0 1.3138699396 0.6596543785 -1.0022481956 0 2.530473645 2.4029499458 0.2946554845 0 3.4079424207 1.7652553053 -1.9873999331 0 0.6557198409 -0.3193585272 -0.2203119407 0 0.6041583814 1.1702837963 -2.0980942231 0 -0.6171940734 -0.7779847128 -0.579895131 0 -0.6702431126 0.7423594453 -2.4410218703 0 -1.276851187 -0.2456319341 -1.6794174859 0 1.2266525029 -0.9792799485 1.0235872493 0 4.2349508004 4.2633442488 0.1534271987 0 5.8109783823 3.2741814875 1.1294356152 0 -3.3995923965 -1.2563821922 -1.181197857 0 -3.7653122942 -0.575452545 -0.0223035871 0 -3.9601651176 -2.4869435512 -1.5016520397 0 -4.7016469417 -1.1428878848 0.8369650282 0 -4.905542274 -3.0544365912 -0.6493284236 0 -5.2603907856 -2.37594716 0.5114177882 0 1.8591017998 3.1504368723 -0.1251414904 0 2.1141564428 2.0351157574 1.2288028933 0 2.9497426836 2.6750998863 -2.3779908831 0 4.4458322084 1.9947164413 -1.7379416008 0 3.4036165137 0.9978157116 -2.7628797947 0 1.0538923811 1.9363897068 -2.7126149052 0 -1.0994197041 -1.5480857259 0.0030551612 0 4.231979294 0.6063293765 0.342686374 0 -1.1887273744 1.1631221946 -3.2936769107 0 3.608255202 4.9582666924 -0.3826090182 0 6.7815752904 3.0584330909 1.548108251 0 -3.3208865177 0.3845073762 0.2094011736 0 -3.6593553731 -2.9936190633 -2.4101304289 0 -4.9942270537 -0.626252494 1.7419901454 0 -5.3506750951 -4.0119510481 -0.8871444586 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 CONF93 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 2592.8206445043 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 -0.0481371631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.681968 0.000000 8.800168 2.183701 0.000000 6.872093 2.157844 2.149987 0.000000 10.653513 2.741923 2.689026 4.199269 0.000000 5.912754 5.583967 5.922161 4.833031 6.400935 0.000000 12.001604 5.313543 3.972240 5.965891 2.986722 7.822549 0.000000 12.543269 5.162711 3.974285 6.086861 2.912799 8.618521 1.364547 0.000000 14.177158 7.253013 6.024303 8.091351 4.732042 9.872118 2.193527 2.258336 0.000000 10.397195 3.578628 3.071388 4.491612 1.433865 5.739358 2.495421 3.084284 4.420337 0.000000 9.010003 3.255374 3.033793 3.712789 2.403158 4.208801 3.804237 4.491646 5.839786 1.535965 0.000000 10.612175 4.413291 3.067489 4.818833 2.466623 6.387764 1.457644 2.456403 3.611482 1.554212 2.490213 0.000000 11.563454 4.803784 4.588218 5.934441 2.397536 6.415713 2.907069 3.547219 4.208884 1.537430 2.564764 2.526734 0.000000 7.844592 2.403458 2.415310 2.383188 2.913759 3.707471 4.688813 5.172728 6.832436 2.626662 1.415292 3.345274 3.878523 0.000000 9.036776 4.495847 4.361555 4.752107 3.626992 3.635029 4.578826 5.491472 6.437683 2.514117 1.401896 3.309895 2.868353 2.397448 0.000000 6.645803 3.260777 3.530856 2.621653 4.272256 2.435640 5.968294 6.544221 8.116124 3.892736 2.444217 4.559714 4.964964 1.399981 2.755427 0.000000 8.030588 5.025070 5.068252 4.888306 4.796048 2.363444 5.872388 6.792090 7.774368 3.822446 2.452267 4.526155 4.228911 2.795885 1.387378 2.403758 0.000000 6.757216 4.510559 4.726579 3.993171 5.048519 1.384340 6.467069 7.242144 8.525821 4.359205 2.826648 5.040602 5.107427 2.422655 2.391298 1.388343 1.387134 0.000000 7.985425 1.357049 1.352130 1.363609 2.846215 4.885106 4.815705 4.937156 6.924604 3.189924 2.607244 3.697400 4.621314 1.519456 3.840966 2.451825 4.308802 3.756595 0.000000 13.055740 6.608408 5.296106 7.253929 4.143220 8.674018 1.341374 2.207547 1.328867 3.497399 4.780678 2.527104 3.392275 5.826812 5.274374 7.035344 6.571866 7.353241 6.106730 0.000000 13.826338 6.425571 5.290941 7.409312 4.052799 9.774111 2.100038 1.323082 1.359877 4.146503 5.621727 3.495370 4.214986 6.427444 6.477215 7.788663 7.820775 8.397385 6.254533 2.101166 0.000000 4.520709 5.883940 6.163506 4.698419 7.144157 1.394062 8.577818 9.304166 10.703649 6.614210 5.091164 7.122818 7.491514 4.271636 4.770684 2.886550 3.609913 2.403304 5.132251 9.514980 10.521390 0.000000 4.025183 6.090701 5.925411 4.506486 7.331002 2.427953 8.414467 9.164492 10.553786 6.759523 5.318258 6.971963 7.797185 4.432868 5.142837 3.203526 4.143221 3.007864 5.116315 9.351419 10.385159 1.393001 0.000000 4.025205 6.497588 7.108261 5.402273 8.058955 2.379329 9.764973 10.404758 11.898506 7.679034 6.161650 8.322630 8.520925 5.258008 5.879124 3.865958 4.704721 3.500750 5.962630 10.745492 11.644244 1.389681 2.424920 0.000000 2.731166 6.866197 6.690101 5.055630 8.394883 3.689109 9.486703 10.161936 11.639758 7.938257 6.543570 8.072833 9.066409 5.522446 6.489754 4.338595 5.527348 4.343556 5.933492 10.466965 11.406635 2.404414 1.391779 2.797394 0.000000 2.730289 7.239121 7.766811 5.878277 9.045900 3.659347 10.710548 11.301765 12.879163 8.741924 7.252593 9.271920 9.702262 6.212274 7.092530 4.855614 5.963521 4.702964 6.686459 11.736394 12.572161 2.404947 2.799758 1.393643 2.429951 0.000000 1.767361 7.389654 7.561897 5.705464 9.178371 4.145607 10.566695 11.173072 12.742519 8.837366 7.397768 9.142342 9.926412 6.305977 7.333365 5.030281 6.285713 5.020616 6.655428 11.591801 12.445124 2.753351 2.400396 2.399033 1.392340 1.390538 0.000000 10.538526 5.197716 3.842456 5.341394 3.392026 6.150435 2.061305 3.322113 3.918074 2.172794 2.696403 1.088901 2.790276 3.673781 3.064055 4.665977 4.190432 4.876808 4.332913 2.638337 4.148084 6.941842 6.747360 8.218194 7.899475 9.194326 9.035115 0.000000 9.991768 4.031635 2.275533 4.102927 2.711677 6.323079 2.077071 2.723581 4.221957 2.188837 2.740427 1.086855 3.477164 3.125783 3.754500 4.318009 4.784529 5.015824 3.149025 3.258712 3.900212 6.858826 6.553510 8.049956 7.530499 8.871702 8.622996 1.772614 0.000000 11.726772 5.657607 5.220874 6.521513 3.363602 6.426952 3.102544 4.047205 4.231352 2.202949 2.937817 2.718987 1.091020 4.345676 2.800818 5.280150 4.104114 5.184860 5.281502 3.253054 4.565918 7.563261 7.823511 8.669573 9.135466 9.875291 10.063203 2.547700 3.757226 0.000000 12.482479 5.225259 4.945853 6.529275 2.553228 7.472455 2.638390 2.995308 3.476209 2.149177 3.483220 2.822535 1.091832 4.692877 3.945612 5.887544 5.313845 6.145868 5.180136 2.961152 3.423815 8.510599 8.773373 9.529003 10.007551 10.683035 10.879939 3.260060 3.773581 1.763765 0.000000 11.529198 4.771275 5.032795 6.087497 2.708203 6.192789 3.953785 4.441614 5.184238 2.169193 2.753401 3.476392 1.091032 3.968694 2.882473 4.907729 4.094531 4.962543 4.794310 4.456416 5.111492 7.339399 7.834505 8.243757 9.123420 9.483141 9.857399 3.738578 4.321138 1.779726 1.769328 0.000000 10.012944 5.322024 5.095861 5.746808 3.943173 4.476399 4.432157 5.449675 6.031652 2.678911 2.150115 3.382550 2.469165 3.385043 1.080192 3.835212 2.114737 3.355753 4.742381 4.873197 6.259465 5.689689 6.063981 6.795078 7.430188 8.042410 8.298241 2.969392 4.082730 2.062017 3.529681 2.530741 0.000000 5.795939 3.324899 3.758161 2.215710 4.943954 2.677812 6.753871 7.215056 8.928822 4.775216 3.421800 5.373252 5.937715 2.154107 3.834911 1.079550 3.376958 2.135084 2.603006 7.889920 8.501564 2.603525 2.837894 3.365927 3.719628 4.145029 4.272876 5.553863 4.966776 6.316676 6.806786 5.865948 4.914589 0.000000 11.376533 3.357316 2.947819 4.759510 0.971267 7.294672 2.514513 2.082217 4.041302 1.965371 3.213574 2.474929 2.729734 3.736776 4.408689 5.126594 5.639089 5.929752 3.465512 3.661910 3.198382 8.002050 8.092373 8.948807 9.116674 9.893412 9.951258 3.510255 2.704035 3.650483 2.510451 3.237899 4.604798 5.760266 0.000000 8.354076 6.084922 6.128121 5.928076 5.730733 2.574929 6.594034 7.602964 8.361618 4.668678 3.430323 5.314674 4.816461 3.878828 2.154973 3.385138 1.082999 2.144338 5.390985 7.135138 8.544962 3.899294 4.512573 4.920894 5.892409 6.212495 6.601682 4.824759 5.667648 4.500166 5.904246 4.625872 2.442318 4.269317 6.551123 0.000000 13.038432 7.174311 5.843624 7.657191 4.768115 8.509371 2.127307 3.234582 2.155689 3.839370 4.911845 2.854811 3.579218 6.049556 5.129942 7.127266 6.349526 7.254415 6.550105 1.078424 3.158229 9.400507 9.226124 10.675411 10.381037 11.694413 11.543087 2.528651 3.657019 3.102908 3.364683 4.625228 4.591888 8.040122 4.455833 6.774104 0.000000 14.594249 6.905617 5.898564 8.014626 4.668714 10.670393 3.140191 2.101837 2.153187 5.005556 6.492631 4.480253 5.055050 7.215462 7.417572 8.601644 8.763958 9.288272 6.887337 3.143603 1.078838 11.389597 11.265352 12.467447 12.248315 13.371037 13.252025 5.199901 4.788939 5.499467 4.169570 5.851612 7.226278 9.258363 3.737151 9.516344 4.172169 0.000000 4.883566 5.946426 5.437398 4.360792 6.857895 2.673396 7.614233 8.440098 9.718423 6.160075 4.798413 6.190298 7.211764 4.061216 4.620385 3.047020 3.765463 2.853558 4.816942 8.493479 9.622247 2.152319 1.082924 3.403177 2.152504 3.882639 3.387182 5.881714 5.770908 7.159763 8.167425 7.377638 5.484998 2.951679 7.557298 4.174194 8.323626 10.535737 0.000000 4.888102 6.659306 7.533958 5.888105 8.169337 2.587223 10.063723 10.678772 12.153073 7.830830 6.329416 8.645971 8.530667 5.528729 5.967663 4.184918 4.784692 3.709677 6.302464 11.025217 11.895422 2.143769 3.400070 1.082839 3.880104 2.158032 3.388256 8.568779 8.477231 8.707215 9.540933 8.120441 6.827239 3.803459 9.100044 4.915603 10.961820 12.700710 4.288152 0.000000 2.870950 7.302188 6.841430 5.330024 8.770124 4.573092 9.604663 10.279314 11.725232 8.299562 6.998320 8.239658 9.498637 5.988882 7.022515 4.957075 6.169889 5.066536 6.272167 10.564536 11.503959 3.388945 2.150708 3.879777 1.082398 3.409156 2.155593 8.044730 7.607586 9.538335 10.396832 9.667224 7.936649 4.363851 9.412768 6.560612 10.473943 12.340341 2.484056 4.962501 0.000000 2.870653 7.910181 8.619888 6.654575 9.846356 4.529964 11.659662 12.202459 13.827775 9.620940 8.139613 10.230352 10.549884 7.082138 7.986363 5.740974 6.850142 5.604364 7.490609 12.706200 13.480980 3.389152 3.882119 2.153320 3.409592 1.082374 2.154214 10.191238 9.837071 10.762723 11.522824 10.259326 8.929366 4.993622 10.708327 7.063610 12.687860 14.251747 4.965008 2.493401 4.301437 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397871 0.0698324 0.0663118 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= 1.16D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 9.88D-07 NBFU= 1190 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= 1282 1282 1282 1282 1282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81882686790 -1769.90583288167 -0.087006013769 -1769.90578601774 0.000046863935 -1769.90648322492 -0.000697207178 -1769.90653121721 -0.000047992296 -1769.90653557028 -0.000004353070 -1769.90653650941 -0.000000939132 -1769.90653654581 -0.000000036392 -1769.90653655411 -0.000000008306 -1769.90653655448 -0.000000000367 -1769.90653655443 0.000000000049 -1769.90653655448 -0.000000000047 -1769.90653655452 -0.000000000042 -1769.90653655 13 1.763285609635e+03 -9.345426859602e+03 3.219451200068e+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. PT57137.500S Wed Sep 15 07:18:16 2021 GINC-DEPAZ21 PAULAPLA 15-Sep-2021 0 Single Point mefentrifluconazole CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9065366 RMSD=2.278e-09 Dipole=-1.2454827,1.8039379,-1.6811471 Quadrupole=-17.2235495,8.2972231,8.9263264,-6.6715813,-0.981768,0.0122146 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.4515132248 -3.0958103002 1.6007243705 0 2.1142457848 -1.9674627878 0.7456399191 0 1.8273946224 -0.1254486318 1.8828524924 0 0.2495955573 -1.5807889417 1.7604559243 0 3.5233788399 0.1952532494 -0.1791003987 0 -2.517116809 -0.6927966122 -2.1015327691 0 3.7940038989 3.0708985307 0.5811211812 0 4.8116561231 2.4104219796 1.2057350734 0 5.5071395155 4.4381431334 0.4952890732 0 2.7076119609 1.241573161 -0.7228902794 0 1.3138699396 0.6596543785 -1.0022481956 0 2.530473645 2.4029499458 0.2946554845 0 3.4079424207 1.7652553053 -1.9873999331 0 0.6557198409 -0.3193585272 -0.2203119407 0 0.6041583814 1.1702837963 -2.0980942231 0 -0.6171940734 -0.7779847128 -0.579895131 0 -0.6702431126 0.7423594453 -2.4410218703 0 -1.276851187 -0.2456319341 -1.6794174859 0 1.2266525029 -0.9792799485 1.0235872493 0 4.2349508004 4.2633442488 0.1534271987 0 5.8109783823 3.2741814875 1.1294356152 0 -3.3995923965 -1.2563821922 -1.181197857 0 -3.7653122942 -0.575452545 -0.0223035871 0 -3.9601651176 -2.4869435512 -1.5016520397 0 -4.7016469417 -1.1428878848 0.8369650282 0 -4.905542274 -3.0544365912 -0.6493284236 0 -5.2603907856 -2.37594716 0.5114177882 0 1.8591017998 3.1504368723 -0.1251414904 0 2.1141564428 2.0351157574 1.2288028933 0 2.9497426836 2.6750998863 -2.3779908831 0 4.4458322084 1.9947164413 -1.7379416008 0 3.4036165137 0.9978157116 -2.7628797947 0 1.0538923811 1.9363897068 -2.7126149052 0 -1.0994197041 -1.5480857259 0.0030551612 0 4.231979294 0.6063293765 0.342686374 0 -1.1887273744 1.1631221946 -3.2936769107 0 3.608255202 4.9582666924 -0.3826090182 0 6.7815752904 3.0584330909 1.548108251 0 -3.3208865177 0.3845073762 0.2094011736 0 -3.6593553731 -2.9936190633 -2.4101304289 0 -4.9942270537 -0.626252494 1.7419901454 0 -5.3506750951 -4.0119510481 -0.8871444586