Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization tetraconazole CONF180 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614574/Gau-3394.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614574/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF180/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF180 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7338 1.7284 1.3544 1.3608 1.3515 1.351 1.4335 1.3358 1.3372 1.4426 1.333 1.3081 1.3109 1.3451 1.5374 1.5249 1.5064 1.091 1.0887 1.0891 1.0868 1.0916 1.3938 1.3933 1.3862 1.3846 1.0825 1.5287 1.3835 1.081 1.3839 1.0809 1.0787 1.0905 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 120.7503 122.0971 109.5504 128.0722 102.3732 101.9701 110.5567 110.8211 103.4862 114.1397 107.8321 109.4135 114.0928 107.5376 108.4766 109.2035 110.2452 107.0182 114.0811 103.5857 110.4412 112.2516 109.3227 106.8307 121.9671 121.2859 116.6686 120.5135 116.9716 122.5109 122.3338 120.0536 117.6127 105.3633 112.6388 108.373 112.1641 107.6969 110.3396 118.6066 120.5001 120.8932 118.8612 120.1597 120.979 110.653 122.9549 126.3773 119.1322 119.8524 121.015 107.7853 108.6824 109.6129 108.78 109.7459 112.1283 115.4425 121.4194 123.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -64.7958 172.8795 58.8022 -41.0926 77.583 -162.3462 175.1615 0.7869 -80.9417 157.7803 42.3622 92.3198 -28.9583 -144.3763 -1.1213 -179.8015 -175.0662 6.2535 -0.2296 179.2012 0.8993 179.5238 -0.4106 -179.8306 69.6869 -169.9626 -52.6534 -57.8956 62.4549 179.7641 -175.0823 -54.7318 62.5774 -176.7643 -59.3223 59.0356 -51.0272 66.4147 -175.2273 70.7609 -171.7971 -53.4392 -89.6502 87.0223 144.7519 -38.5757 23.8385 -159.4891 -1.7241 177.529 -178.5421 0.711 -177.3413 2.6288 -0.5001 179.47 178.8845 -1.0934 -0.3935 179.6285 -0.0189 -179.9969 -179.9898 0.0323 -61.6456 -178.7461 59.6871 -175.1621 67.7374 -53.8293 62.1124 -54.9881 -176.5548 -179.9295 -0.1655 0.0484 179.8124 -179.8727 0.365 0.105 -179.6573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 588 A 950 611 2397.1375210403 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.97D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.97D-07 NBFU= 585 Berny optimization. local minimum Step number 80 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00380 0.00431 0.00495 0.00542 0.00778 0.00878 0.01364 0.01633 0.01993 0.02192 0.02271 0.02297 0.02305 0.02309 0.02349 0.02571 0.02659 0.02719 0.04371 0.04437 0.04840 0.05102 0.05220 0.05442 0.05600 0.05970 0.06117 0.07232 0.08836 0.08968 0.09504 0.09868 0.11795 0.13157 0.13378 0.15372 0.15800 0.15898 0.15975 0.16008 0.16055 0.16852 0.17768 0.18812 0.20140 0.21104 0.21949 0.22470 0.22721 0.23459 0.24285 0.24550 0.24678 0.25042 0.25379 0.25667 0.26968 0.27604 0.28153 0.29446 0.30503 0.30724 0.32072 0.32375 0.33449 0.33968 0.34730 0.34797 0.34973 0.35056 0.35657 0.35778 0.35881 0.35937 0.35965 0.36129 0.36170 0.37477 0.40734 0.42863 0.43673 0.45169 0.46346 0.48015 0.48405 0.48822 0.49701 0.51122 0.52506 0.54359 0.54990 0.57022 0.58135 0.61056 0.65094 -1.78855802e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34201 3.33126 2.60764 2.60552 2.57920 2.57983 2.76936 2.52172 2.57475 2.75495 2.53905 2.49818 2.50858 2.57358 2.92473 2.88804 2.86654 2.05965 2.05883 2.06009 2.05202 2.05978 2.64574 2.64676 2.63095 2.62684 2.04587 2.90747 2.62335 2.04342 2.62483 2.04455 2.03785 2.05968 2.03879 2.05544 2.13321 1.90995 2.23130 1.79134 1.79065 1.93633 1.94279 1.82958 1.98607 1.86060 1.89943 1.98461 1.86469 1.88746 1.90823 1.92443 1.89153 1.92199 1.82629 1.91595 1.97928 1.92375 1.89381 2.13345 2.11487 2.03345 2.10709 2.03334 2.14271 2.13656 2.08633 2.06025 1.82711 1.95964 1.88302 1.96990 1.87845 1.93949 2.06296 2.10682 2.11340 2.07027 2.10399 2.10892 1.92812 2.14112 2.21390 2.07575 2.08715 2.12029 1.87868 1.90464 1.91663 1.90005 1.91560 1.94688 2.00449 2.12451 2.15414 -1.68419 2.46614 0.43691 -1.11893 0.94129 3.05342 3.02559 0.01526 -1.38026 2.79613 0.76327 1.60438 -0.50241 -2.53528 -0.02040 3.13032 -3.02131 0.12941 -0.00564 3.12715 0.01568 -3.13551 -0.00603 -3.13865 1.26395 -2.93707 -0.85916 -0.96672 1.11544 -3.08983 -3.01738 -0.93522 1.14270 3.13594 -1.10759 1.01950 -0.94032 1.09933 -3.05676 1.15356 -3.08997 -0.96288 -1.56264 1.51985 2.51701 -0.68368 0.44520 -2.75549 -0.02937 3.10239 -3.11446 0.01730 -3.09933 0.03263 -0.01359 3.11836 3.12301 -0.01597 -0.00914 3.13508 0.00197 3.14018 -3.13013 0.00808 -1.13224 3.10501 0.98857 -3.09508 1.14217 -0.97427 1.02306 -1.02287 -3.13931 3.14076 -0.00354 -0.00347 3.13542 -3.13732 0.00700 0.00767 -3.13120 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 3.34201 3.33126 2.60765 2.60552 2.57919 2.57984 2.76935 2.52171 2.57475 2.75495 2.53906 2.49818 2.50858 2.57358 2.92473 2.88804 2.86654 2.05964 2.05883 2.06009 2.05202 2.05978 2.64573 2.64676 2.63095 2.62684 2.04587 2.90747 2.62335 2.04342 2.62483 2.04455 2.03785 2.05968 2.03879 2.05544 2.13321 1.90996 2.23130 1.79134 1.79065 1.93633 1.94279 1.82959 1.98607 1.86060 1.89942 1.98460 1.86469 1.88745 1.90823 1.92443 1.89153 1.92199 1.82629 1.91595 1.97927 1.92375 1.89381 2.13344 2.11488 2.03345 2.10709 2.03334 2.14271 2.13656 2.08633 2.06025 1.82710 1.95964 1.88302 1.96991 1.87846 1.93950 2.06296 2.10682 2.11340 2.07027 2.10399 2.10892 1.92812 2.14112 2.21390 2.07575 2.08715 2.12029 1.87868 1.90464 1.91663 1.90005 1.91560 1.94687 2.00450 2.12451 2.15414 -1.68418 2.46615 0.43692 -1.11892 0.94130 3.05344 3.02559 0.01526 -1.38028 2.79610 0.76324 1.60435 -0.50244 -2.53530 -0.02040 3.13032 -3.02131 0.12942 -0.00564 3.12715 0.01568 -3.13551 -0.00603 -3.13865 1.26394 -2.93708 -0.85916 -0.96673 1.11544 -3.08983 -3.01738 -0.93522 1.14270 3.13595 -1.10759 1.01950 -0.94031 1.09934 -3.05676 1.15356 -3.08998 -0.96289 -1.56258 1.51990 2.51707 -0.68363 0.44527 -2.75543 -0.02937 3.10238 -3.11445 0.01730 -3.09932 0.03263 -0.01359 3.11836 3.12300 -0.01597 -0.00914 3.13508 0.00197 3.14018 -3.13012 0.00809 -1.13225 3.10500 0.98857 -3.09508 1.14217 -0.97426 1.02306 -1.02288 -3.13931 3.14076 -0.00354 -0.00347 3.13542 -3.13732 0.00700 0.00766 -3.13120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000215 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.766088e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7685 1.7628 1.3799 1.3788 1.3649 1.3652 1.4655 1.3344 1.3625 1.4579 1.3436 1.322 1.3275 1.3619 1.5477 1.5283 1.5169 1.0899 1.0895 1.0902 1.0859 1.09 1.4001 1.4006 1.3922 1.3901 1.0826 1.5386 1.3882 1.0813 1.389 1.0819 1.0784 1.0899 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.7683 122.2238 109.4324 127.8442 102.6365 102.597 110.9433 111.3136 104.8274 113.7933 106.6043 108.8291 113.7096 106.8386 108.1435 109.3334 110.2615 108.3769 110.1219 104.639 109.7756 113.4043 110.2225 108.5071 122.2376 121.1733 116.5082 120.7276 116.5017 122.7685 122.4161 119.5381 118.0436 104.6855 112.279 107.8892 112.8672 107.6274 111.1247 118.199 120.7118 121.089 118.6176 120.5499 120.8322 110.4734 122.6772 126.847 118.9316 119.5847 121.4835 107.6403 109.1279 109.8148 108.8649 109.7558 111.5477 114.8491 121.7256 123.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -96.4968 141.2994 25.0328 -64.1102 53.9319 174.948 173.3533 0.8744 -79.0832 160.2065 43.732 91.9241 -28.7862 -145.2607 -1.1687 179.3543 -173.1081 7.4149 -0.3231 179.1723 0.8984 -179.6517 -0.3457 -179.8314 72.419 -168.2817 -49.226 -55.389 63.9103 -177.034 -172.8832 -53.5839 65.4718 179.6761 -63.4604 58.413 -53.8764 62.9871 -175.1395 66.094 -177.0425 -55.1691 -89.5329 87.0809 144.214 -39.1722 25.5083 -157.8779 -1.6827 177.7537 -178.4453 0.9911 -177.5783 1.8695 -0.7787 178.6691 178.9352 -0.9147 -0.5234 179.6266 0.1126 179.9189 -179.3431 0.4632 -64.8726 177.9038 56.641 -177.3352 65.4412 -55.8215 58.6172 -58.6063 -179.8691 179.9521 -0.2029 -0.1986 179.6464 -179.7551 0.4009 0.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0438548218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341080 0.000000 4.882630 8.220717 0.000000 3.535069 6.322357 2.159369 0.000000 6.923255 8.712186 2.726424 3.502785 0.000000 6.056957 6.886161 3.505759 2.777045 2.183328 0.000000 4.757227 6.679992 2.238655 2.237790 2.755537 2.694713 0.000000 4.714552 6.561472 5.582311 5.455017 7.031056 6.872542 4.382209 0.000000 5.887607 7.361336 5.806114 6.001088 6.892749 6.987745 4.466379 1.337235 0.000000 6.231347 6.412255 7.501290 7.130652 8.509618 8.104530 5.905862 2.174469 2.243285 0.000000 3.079456 6.031927 3.370039 2.992028 5.125526 4.851541 2.482748 2.501107 3.238063 4.396650 0.000000 3.675075 6.695646 4.536335 4.478255 6.412392 6.336483 3.816755 1.442595 2.432970 3.574862 1.537432 0.000000 4.440516 6.818338 2.732690 3.017552 3.967891 4.119592 1.433501 3.090690 3.194850 4.829844 1.524884 2.517017 0.000000 2.720749 4.526422 4.280121 3.102753 5.607598 4.721568 2.961354 2.971667 3.845177 4.274996 1.506364 2.505840 2.544249 0.000000 1.733752 3.972345 4.924359 3.347458 6.426627 5.288862 4.009992 3.968923 5.040276 5.139530 2.536721 3.351242 3.774499 1.393796 0.000000 3.988255 3.979512 5.064043 3.897634 5.772450 4.700898 3.217472 3.188951 3.754379 3.831446 2.527901 3.318649 2.984314 1.393299 2.372169 0.000000 4.591513 7.110054 1.354412 1.360817 2.342458 2.343495 1.335791 5.344430 5.593295 7.034832 3.065166 4.489138 2.407776 3.548416 4.231031 4.108903 0.000000 2.666011 2.688808 6.085318 4.263442 7.257278 5.779693 4.981088 4.899990 5.940446 5.589139 3.821886 4.557588 4.925302 2.437451 1.386227 2.765280 5.219181 0.000000 4.493215 2.698886 6.200371 4.714581 6.676691 5.240218 4.357729 4.277703 4.874641 4.390215 3.812938 4.529226 4.337891 2.433520 2.760485 1.384598 5.119299 2.408837 0.000000 4.985403 5.938867 6.677528 6.212842 8.008189 7.559486 5.294296 1.333037 2.181334 1.310949 3.399302 2.495948 4.163443 3.306524 4.053069 3.238043 6.274197 4.654580 3.947885 0.000000 3.956365 1.728401 6.629354 4.854742 7.354661 5.744006 5.108007 5.012818 5.854390 5.245944 4.303621 5.026755 5.134670 2.798036 2.381639 2.383751 5.588442 1.383501 1.383941 4.595256 0.000000 5.851410 7.697070 2.340255 2.335309 1.351457 1.350968 2.353935 6.697925 6.809207 8.217112 4.525150 5.963743 3.701149 4.791056 5.400878 5.082565 1.528750 6.164722 5.884704 7.574293 6.368769 0.000000 6.625586 7.227117 6.967173 6.946194 7.826224 7.724861 5.396955 2.061330 1.308134 1.345093 4.233637 3.452808 4.269245 4.466493 5.581400 4.043644 6.600935 6.235780 4.879384 2.063808 5.918183 7.730830 0.000000 2.561948 6.489440 2.917762 2.592850 5.123489 4.939614 2.805071 3.363350 4.163547 5.359220 1.091049 2.082419 2.129464 2.133559 2.650892 3.390156 2.896055 4.027389 4.553445 4.261620 4.790139 4.412133 5.227880 0.000000 3.153815 6.567859 5.138857 4.841676 7.211108 6.977776 4.621515 2.052554 3.270301 3.895734 2.156431 1.088738 3.449117 2.758679 3.151318 3.740488 5.117870 4.303215 4.754004 2.644725 4.973550 6.620851 4.091888 2.354888 0.000000 4.355718 7.766139 4.411703 4.845989 6.424593 6.704362 4.078347 2.064715 2.619642 4.198207 2.169944 1.089098 2.704411 3.450385 4.295835 4.269270 4.665088 5.568943 5.544496 3.277415 6.081627 6.137587 3.812177 2.423766 1.750874 0.000000 5.187783 6.808233 3.686887 3.915017 4.381565 4.500815 1.992011 2.811709 2.550721 4.194625 2.182128 2.781822 1.086849 2.882737 4.253420 2.842640 3.235142 5.247319 4.165074 3.800145 5.193204 4.299384 3.482805 3.051919 3.809742 3.027888 0.000000 4.946877 7.865709 2.493872 3.500928 4.027622 4.687091 2.083165 3.460779 3.418202 5.359472 2.149066 2.737272 1.091616 3.468966 4.595294 4.041194 2.717774 5.842217 5.408363 4.701510 6.164109 3.985612 4.641782 2.407186 3.678880 2.471354 1.749261 0.000000 4.867610 4.815053 5.064891 4.287442 5.488859 4.683926 3.002445 3.006010 3.174577 3.515195 2.740648 3.398436 2.690788 2.150299 3.364803 1.082503 4.147792 3.847393 2.116203 3.212551 3.352462 5.042341 3.425299 3.746603 4.072117 4.200208 2.181925 3.711551 0.000000 2.789678 2.840265 6.750751 4.843500 8.021566 6.478101 5.881098 5.791896 6.906617 6.470367 4.683500 5.356849 5.863153 3.412111 2.147416 3.846285 5.949857 1.081028 3.391027 5.493397 2.149070 6.846961 7.199901 4.708581 4.939022 6.332905 6.266323 6.722347 4.928420 0.000000 5.574032 2.858526 6.934769 5.538779 7.067731 5.603326 4.921735 4.832914 5.211155 4.532036 4.669563 5.312215 4.968055 3.406455 3.841316 2.142246 5.793747 3.391383 1.080880 4.396807 2.150237 6.394232 4.997104 5.495492 5.625374 6.292980 4.595772 6.040648 2.429501 4.289128 0.000000 4.484876 5.423218 7.007773 6.288841 8.492971 7.852988 5.738647 2.122520 3.208227 2.135345 3.638801 2.821030 4.699476 3.278501 3.647443 3.377250 6.575992 4.095918 3.847631 1.078723 4.175192 7.903896 3.121371 4.343573 2.559176 3.717472 4.518767 5.291362 3.674955 4.797880 4.414476 0.000000 6.067314 8.202353 2.638562 2.587056 2.001277 2.002465 3.300560 7.521663 7.729561 9.131879 5.205977 6.651557 4.557771 5.464526 5.862145 5.902386 2.186849 6.596406 6.634280 8.401607 6.940878 1.090533 8.695055 4.891292 7.203656 6.791194 5.271082 4.747364 5.986548 7.142429 7.205758 8.648264 0.000000 7.660138 7.943005 7.610631 7.717083 8.199466 8.207656 5.974333 3.100206 2.084794 2.135295 5.139790 4.439298 4.937019 5.390286 6.559599 4.821024 7.238581 7.164839 5.585186 3.105996 6.723359 8.250632 1.078803 6.147370 5.137539 4.678497 4.021178 5.245660 4.052566 8.152760 5.530078 4.134572 9.261341 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2368973 0.1699359 0.1319786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400124 0.000000 6.164681 8.886823 0.000000 4.251260 7.821290 2.183995 0.000000 6.706869 7.884696 2.784902 3.542701 0.000000 4.978529 6.636468 3.544364 2.780750 2.203600 0.000000 4.691239 6.682312 2.254121 2.260908 2.761381 2.756643 0.000000 4.738008 6.589421 5.941917 5.504866 7.159365 6.783054 4.453138 0.000000 5.928030 7.332465 5.841579 5.912459 7.104264 7.148612 4.559996 1.362498 0.000000 6.216368 6.352554 7.713722 7.445817 8.482034 8.220835 6.003332 2.194362 2.261745 0.000000 3.122156 6.085383 4.059687 3.113295 5.163733 4.438653 2.454440 2.516996 3.255090 4.411633 0.000000 3.721594 6.767904 5.127011 4.346660 6.584620 5.978554 3.827054 1.457855 2.469831 3.607964 1.547703 0.000000 4.480105 6.861369 2.884324 2.805960 4.168799 4.102697 1.465482 3.138695 3.237808 4.890268 1.528286 2.534165 0.000000 2.760094 4.569209 4.987472 3.919233 5.311676 4.299983 2.925922 2.974312 3.825244 4.249125 1.516908 2.530427 2.550927 0.000000 1.768516 4.009425 5.896149 4.401494 6.020337 4.538754 3.945313 3.966629 5.026268 5.089179 2.554790 3.382519 3.786936 1.400063 0.000000 4.033536 4.017043 5.452558 4.839095 5.337164 4.687030 3.233268 3.194112 3.702325 3.799966 2.542088 3.347232 2.994017 1.400607 2.381661 0.000000 5.026530 7.636467 1.379905 1.378781 2.367739 2.364152 1.334435 5.476877 5.623671 7.209954 3.265635 4.604065 2.398033 3.920064 4.688913 4.460439 0.000000 2.695065 2.720740 6.997142 5.564786 6.657103 5.102583 4.927634 4.900717 5.915017 5.522898 3.846637 4.598255 4.942849 2.451230 1.392241 2.780042 5.723552 0.000000 4.539092 2.730319 6.619877 5.921449 6.035758 5.237709 4.366285 4.281931 4.814095 4.334126 3.833451 4.566440 4.350972 2.445679 2.771841 1.390065 5.533530 2.422918 0.000000 4.972579 5.953572 7.096596 6.523172 7.994077 7.469446 5.372258 1.343610 2.209024 1.327485 3.416289 2.516768 4.222825 3.305817 4.026802 3.257822 6.487710 4.630235 3.960273 0.000000 3.990545 1.762825 7.292465 6.211629 6.645037 5.411252 5.078823 5.010261 5.803406 5.172104 4.322604 5.063685 5.145629 2.806403 2.385803 2.389805 6.068405 1.388219 1.389002 4.582538 0.000000 5.680156 7.680825 2.361278 2.356484 1.364852 1.365188 2.372294 6.762900 6.926105 8.323255 4.490056 5.950167 3.749981 4.749327 5.288824 5.122469 1.538565 6.062225 5.915291 7.639649 6.326967 0.000000 6.645090 7.154165 6.972547 7.054804 7.926748 7.984307 5.507648 2.095736 1.321981 1.361879 4.254688 3.499407 4.326641 4.437983 5.545318 3.980812 6.682586 6.178909 4.791512 2.098926 5.833824 7.869823 0.000000 2.604967 6.533705 3.921649 2.478235 5.196290 4.194792 2.704329 3.391852 4.205524 5.381004 1.089918 2.108713 2.115553 2.134509 2.665027 3.393792 3.077197 4.045591 4.563468 4.279592 4.800126 4.273071 5.267119 0.000000 3.198908 6.668165 5.927644 4.809889 7.318712 6.425947 4.607488 2.057309 3.305704 3.919815 2.167683 1.089488 3.463103 2.797579 3.199239 3.788889 5.290555 4.365814 4.816548 2.649953 5.036787 6.559030 4.135193 2.380189 0.000000 4.436039 7.836490 4.901365 4.337177 6.773573 6.362006 4.078189 2.074506 2.654419 4.234143 2.180003 1.090154 2.699052 3.473181 4.342029 4.279977 4.653733 5.620371 5.566837 3.298260 6.116294 6.121442 3.860412 2.473790 1.767571 0.000000 5.229788 6.817755 3.481262 3.821812 4.470596 4.729933 2.032517 2.917209 2.637263 4.308111 2.198452 2.847724 1.085881 2.876845 4.253228 2.822809 3.164109 5.244414 4.144161 3.918620 5.175151 4.363241 3.583588 3.052985 3.872412 3.066769 0.000000 4.999908 7.913778 2.515492 2.732160 4.507672 4.623817 2.101570 3.522734 3.494223 5.441559 2.162259 2.762213 1.089986 3.483837 4.619856 4.052298 2.506668 5.869586 5.423041 4.771569 6.180669 4.019259 4.731436 2.414468 3.696923 2.478148 1.765958 0.000000 4.908069 4.856158 5.168206 4.993586 5.169537 4.977749 3.069231 3.006193 3.103011 3.503690 2.742974 3.408831 2.696709 2.151486 3.371367 1.082626 4.394429 3.862393 2.125892 3.246836 3.362371 5.155676 3.359156 3.739992 4.099420 4.181248 2.155630 3.712192 0.000000 2.810634 2.866528 7.783251 6.167489 7.392669 5.638286 5.815247 5.790384 6.885199 6.395813 4.709507 5.398012 5.881600 3.426577 2.155312 3.861358 6.473869 1.081333 3.404985 5.458676 2.155621 6.708336 7.142649 4.731306 5.001349 6.392671 6.265433 6.752571 4.943711 0.000000 5.620852 2.877948 7.178993 6.735953 6.381372 5.858771 4.960519 4.843194 5.143901 4.483232 4.693671 5.352134 4.987311 3.421975 3.853744 2.152148 6.178844 3.403697 1.081930 4.424769 2.154147 6.476554 4.899770 5.507824 5.690069 6.311725 4.578155 6.058115 2.449115 4.300443 0.000000 4.455315 5.492229 7.599521 6.728883 8.396021 7.594344 5.792849 2.129027 3.235356 2.154542 3.654519 2.833832 4.752445 3.298832 3.634271 3.441035 6.848995 4.098928 3.918450 1.078382 4.212312 7.926467 3.156478 4.350887 2.555021 3.730905 4.629481 5.346565 3.747514 4.783052 4.505413 0.000000 6.228369 8.600203 2.621197 2.609664 2.014773 2.014347 3.310035 7.612856 7.793714 9.284959 5.276581 6.683433 4.571593 5.655601 6.088881 6.149353 2.187906 6.893093 6.947917 8.548563 7.271422 1.089934 8.806449 4.889888 7.242609 6.745726 5.266587 4.646293 6.207399 7.446051 7.541202 8.811092 0.000000 7.674884 7.824241 7.437508 7.783290 8.324341 8.621995 6.096513 3.135943 2.100388 2.153450 5.158080 4.487892 4.993119 5.348635 6.509092 4.732976 7.273925 7.084108 5.459975 3.140918 6.605034 8.420147 1.078883 6.186140 5.183611 4.732743 4.111245 5.342025 3.961136 8.071464 5.384513 4.170071 9.363916 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343963 0.1646097 0.1268572 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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2372.9338023628 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434004122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2376.3890175194 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439129092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2373.0769301373 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435575178 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2376.4206513197 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437412415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.1142526262 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438683835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2377.6834538541 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438448970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2377.8979767740 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438529775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.0827605816 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438655693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.0637563514 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438598789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.2960721653 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438558370 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2420.5228154484 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0447330703 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.6110306547 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437622044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.4767433580 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438306886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2381.5161350016 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435448498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.2281053286 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437174554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2380.0980635164 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438010994 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.9403233428 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417779613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.6338091447 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437191433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2380.0477351704 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437953496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.4094319658 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439687228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.7101081702 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437102486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.1112580131 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437731768 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.6838516560 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437867380 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.1228008294 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437284258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2376.8145943948 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436889357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.1632343284 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438047602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2378.2753185162 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435029469 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2377.6872876130 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436415772 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2374.4079495594 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434828367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2372.7474321972 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434122992 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2371.7343312341 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434388123 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2372.0705771289 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435066077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.7666141860 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434197977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2371.4611086051 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434421360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2374.2514398910 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435947531 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2359.8805219220 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424778803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.6037837484 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433655904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.3916632503 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433375477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2369.2006821562 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433532806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.1264027984 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433611052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.3794044009 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433634443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.6153578149 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434096668 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.2239259021 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431368035 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.6001227083 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430628546 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.0853025215 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432485102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2373.6070240032 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435388661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.8086141074 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428948827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.1918204397 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430572867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.6184978010 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430004529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.5324361555 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429919423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.2615457304 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430413519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2370.9639394825 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429243823 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2368.2329512185 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428299812 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.6470999083 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430051647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2367.3856579178 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429653781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.7978445736 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430747794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.2610570438 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430118713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2365.7819323482 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429634715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2363.1507219410 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430124750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2364.0389420205 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430076842 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2364.2870401745 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430094246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2367.3373956293 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430897506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.3690314468 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431959903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2357.9863875603 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0431958096 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2363.8313397053 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430209204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.5112734421 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425884107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2363.0401622453 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0429492263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2359.5565464164 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428645906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.8999059787 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428949107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.2258716462 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428281786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.3447883588 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428701999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.7532427935 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428149789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.4829170215 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428802896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.9676303886 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428752705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2361.8515025830 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428722872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.1663150447 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428778664 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0433281789 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428728474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0900616754 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714814 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0678322718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.36D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24077441404 -2061.40598687620 -0.165212462159 -2061.65013825956 -0.244151383358 -2061.66190976558 -0.011771506016 -2061.66919403084 -0.007284265269 -2061.66957783391 -0.000383803064 -2061.66962092702 -0.000043093115 -2061.66962285360 -0.000001926579 -2061.66962311009 -0.000000256489 -2061.66962315300 -0.000000042905 -2061.66962315444 -0.000000001446 -2061.66962315477 -0.000000000330 -2061.66962315459 0.000000000187 -2061.66962315489 -0.000000000306 -2061.66962315 14 2.056127391785e+03 -9.660832249629e+03 3.145932751650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 5.69585330e-01 3.28485758e-01 1.55284456e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002738785 -0.001107781 -0.015004203 -0.008975639 0.012056267 0.003841718 0.006969302 -0.009144782 -0.007602164 -0.007153744 0.009369086 -0.008885499 0.007175226 -0.006866655 0.006589306 -0.004733792 0.008663759 0.007076717 0.002598815 0.005105229 0.010125632 0.000384419 0.003448908 -0.011078868 0.014954997 -0.009378597 0.005458869 -0.012897724 0.000998677 0.008968319 0.002101385 0.000271650 -0.002634955 0.002271023 -0.002002469 -0.009277451 -0.005483483 -0.012661512 -0.000495220 0.001416050 -0.000618256 0.000761939 -0.001922664 0.000963068 0.006209014 0.001626883 -0.002098179 0.004841436 -0.000002556 -0.001661508 0.004554928 -0.001638118 0.003541813 -0.003462619 -0.000413029 -0.000258729 0.004969601 -0.008601987 0.008718858 -0.012272940 0.004522709 -0.006353488 -0.001967342 0.003117471 0.002881051 -0.007730922 -0.001260263 -0.008001685 0.016328218 0.001314065 0.001543338 0.001221694 -0.001326406 0.000869704 0.000119646 0.001024479 -0.001142395 0.001124087 -0.000134891 0.001402897 0.000119391 0.002156307 0.001795634 -0.000785688 0.000323515 -0.000914954 -0.000500244 -0.000263804 0.000219063 -0.000289858 -0.000595871 0.000585539 0.000720648 0.001121531 0.000358246 -0.000461791 -0.000503680 -0.000417357 -0.001040231 0.000090691 -0.000164439 0.000458834 0.016328218 0.005674582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67481899930 -2061.67482018097 -0.000001181670 -2061.67482018708 -0.000000006112 -2061.67482019003 -0.000000002952 -2061.67482019086 -0.000000000830 -2061.67482019105 -0.000000000192 -2061.67482019086 0.000000000192 -2061.67482019088 -0.000000000021 -2061.67482019079 0.000000000092 -2061.67482019 9 2.055409891120e+03 -9.590189464717e+03 3.111070070153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT694769.400S Thu Aug 26 00:31:59 2021 7.14294976e-01 6.63710351e-01 1.37537633e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6748202 1.54E-9 2.102E-6 -2.7912028,-2.7967124,5.5879152,-1.4815457,2.240695,3.0722083 C01 [X(C13H11Cl2F4N3O1)] 0.6009462 -0.7800088 -1.368517 0.000001910 0.000001503 0.000000055 0.000003089 0.000002621 0.000000985 0.000000626 -0.000005556 0.000000119 0.000001715 -0.000002897 0.000003431 0.000000792 -0.000004146 0.000000013 0.000000491 -0.000000284 0.000001363 0.000000263 -0.000003574 -0.000000316 -0.000002897 0.000000531 0.000000535 -0.000001992 -0.000000783 -0.000000374 -0.000003084 0.000002402 -0.000002042 -0.000001884 -0.000002205 -0.000001081 0.000000744 0.000004033 -0.000003510 0.000001098 0.000000530 0.000000348 0.000000205 0.000001708 0.000001580 0.000001754 0.000001525 0.000000459 0.000001263 -0.000000177 -0.000000688 -0.000004267 -0.000000775 -0.000000644 0.000002696 0.000002112 0.000000371 0.000000611 0.000001554 0.000000260 -0.000002402 0.000003168 -0.000002082 0.000002526 0.000001435 0.000001157 0.000004506 -0.000005925 0.000004836 -0.000002403 0.000000916 -0.000001967 0.000000105 0.000000984 0.000000477 -0.000001027 0.000001606 -0.000001346 -0.000002534 0.000000480 -0.000001014 -0.000001497 -0.000000869 0.000000094 -0.000001182 -0.000002231 -0.000000697 -0.000000255 -0.000000616 -0.000000267 0.000003293 0.000002558 0.000000967 0.000001098 0.000000720 0.000000416 -0.000000997 0.000003172 -0.000001219 0.000001445 -0.000004222 0.000001880 -0.000003810 0.000000700 -0.000002099 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization tetraconazole CONF180 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF180/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7685 1.7628 1.3799 1.3788 1.3649 1.3652 1.4655 1.3344 1.3625 1.4579 1.3436 1.322 1.3275 1.3619 1.5477 1.5283 1.5169 1.0899 1.0895 1.0902 1.0859 1.09 1.4001 1.4006 1.3922 1.3901 1.0826 1.5386 1.3882 1.0813 1.389 1.0819 1.0784 1.0899 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.7683 122.2238 109.4324 127.8442 102.6365 102.597 110.9433 111.3136 104.8274 113.7933 106.6043 108.8291 113.7096 106.8386 108.1435 109.3334 110.2615 108.3769 110.1219 104.639 109.7756 113.4043 110.2225 108.5071 122.2376 121.1733 116.5082 120.7276 116.5017 122.7685 122.4161 119.5381 118.0436 104.6855 112.279 107.8892 112.8672 107.6274 111.1247 118.199 120.7118 121.089 118.6176 120.5499 120.8322 110.4734 122.6772 126.847 118.9316 119.5847 121.4835 107.6403 109.1279 109.8148 108.8649 109.7558 111.5477 114.8491 121.7256 123.4232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -96.4968 141.2994 25.0328 -64.1102 53.9319 174.948 173.3533 0.8744 -79.0832 160.2065 43.732 91.9241 -28.7862 -145.2607 -1.1687 179.3543 -173.1081 7.4149 -0.3231 179.1723 0.8984 -179.6517 -0.3457 -179.8314 72.419 -168.2817 -49.226 -55.389 63.9103 -177.034 -172.8832 -53.5839 65.4718 179.6761 -63.4604 58.413 -53.8764 62.9871 -175.1395 66.094 -177.0425 -55.1691 -89.5329 87.0809 144.214 -39.1722 25.5083 -157.8779 -1.6827 177.7537 -178.4453 0.9911 -177.5783 1.8695 -0.7787 178.6691 178.9352 -0.9147 -0.5234 179.6266 0.1126 179.9189 -179.3431 0.4632 -64.8726 177.9038 56.641 -177.3352 65.4412 -55.8215 58.6172 -58.6063 -179.8691 179.9521 -0.2029 -0.1986 179.6464 -179.7551 0.4009 0.4392 -179.4048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00256 0.00322 0.00381 0.00476 0.00557 0.00590 0.00950 0.00970 0.01448 0.01667 0.01725 0.02072 0.02239 0.02450 0.02478 0.02691 0.02908 0.03088 0.03692 0.04100 0.04483 0.04608 0.04887 0.05265 0.05361 0.05798 0.05848 0.06508 0.06993 0.07266 0.08453 0.09150 0.09927 0.10262 0.11261 0.11397 0.11955 0.12040 0.12227 0.12654 0.13701 0.14794 0.14948 0.15355 0.16597 0.17539 0.18105 0.18325 0.19081 0.19422 0.19936 0.20366 0.21119 0.21431 0.21907 0.22456 0.22942 0.24264 0.24645 0.24964 0.25298 0.25381 0.25969 0.26881 0.27124 0.30235 0.31222 0.31949 0.32957 0.33369 0.33450 0.34167 0.34289 0.34651 0.34758 0.35119 0.35420 0.35717 0.36319 0.36440 0.36945 0.37152 0.37198 0.37528 0.39467 0.40394 0.41963 0.42506 0.42985 0.44161 0.46501 0.48425 0.48833 0.50585 0.50724 0.55001 Angle between quadratic step and forces= 72.37 degrees. 1 2 0.00005558 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34201 3.33126 2.60764 2.60552 2.57920 2.57983 2.76936 2.52172 2.57475 2.75495 2.53905 2.49818 2.50858 2.57358 2.92473 2.88804 2.86654 2.05965 2.05883 2.06009 2.05202 2.05978 2.64574 2.64676 2.63095 2.62684 2.04587 2.90747 2.62335 2.04342 2.62483 2.04455 2.03785 2.05968 2.03879 2.05544 2.13321 1.90995 2.23130 1.79134 1.79065 1.93633 1.94279 1.82958 1.98607 1.86060 1.89943 1.98461 1.86469 1.88746 1.90823 1.92443 1.89153 1.92199 1.82629 1.91595 1.97928 1.92375 1.89381 2.13345 2.11487 2.03345 2.10709 2.03334 2.14271 2.13656 2.08633 2.06025 1.82711 1.95964 1.88302 1.96990 1.87845 1.93949 2.06296 2.10682 2.11340 2.07027 2.10399 2.10892 1.92812 2.14112 2.21390 2.07575 2.08715 2.12029 1.87868 1.90464 1.91663 1.90005 1.91560 1.94688 2.00449 2.12451 2.15414 -1.68419 2.46614 0.43691 -1.11893 0.94129 3.05342 3.02559 0.01526 -1.38026 2.79613 0.76327 1.60438 -0.50241 -2.53528 -0.02040 3.13032 -3.02131 0.12941 -0.00564 3.12715 0.01568 -3.13551 -0.00603 -3.13865 1.26395 -2.93707 -0.85916 -0.96672 1.11544 -3.08983 -3.01738 -0.93522 1.14270 3.13594 -1.10759 1.01950 -0.94032 1.09933 -3.05676 1.15356 -3.08997 -0.96288 -1.56264 1.51985 2.51701 -0.68368 0.44520 -2.75549 -0.02937 3.10239 -3.11446 0.01730 -3.09933 0.03263 -0.01359 3.11836 3.12301 -0.01597 -0.00914 3.13508 0.00197 3.14018 -3.13013 0.00808 -1.13224 3.10501 0.98857 -3.09508 1.14217 -0.97427 1.02306 -1.02287 -3.13931 3.14076 -0.00354 -0.00347 3.13542 -3.13732 0.00700 0.00767 -3.13120 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00008 0.00007 0.00008 0.00006 0.00008 0.00007 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 3.34201 3.33126 2.60766 2.60551 2.57919 2.57984 2.76935 2.52171 2.57475 2.75496 2.53905 2.49818 2.50858 2.57358 2.92473 2.88805 2.86654 2.05965 2.05883 2.06009 2.05202 2.05978 2.64574 2.64676 2.63095 2.62685 2.04587 2.90747 2.62335 2.04342 2.62483 2.04455 2.03785 2.05968 2.03879 2.05545 2.13321 1.90996 2.23130 1.79134 1.79065 1.93633 1.94279 1.82959 1.98607 1.86059 1.89942 1.98460 1.86469 1.88745 1.90824 1.92443 1.89153 1.92199 1.82629 1.91595 1.97928 1.92375 1.89381 2.13344 2.11488 2.03345 2.10709 2.03334 2.14271 2.13656 2.08633 2.06025 1.82710 1.95964 1.88302 1.96991 1.87846 1.93949 2.06296 2.10682 2.11340 2.07027 2.10399 2.10892 1.92812 2.14112 2.21390 2.07575 2.08715 2.12029 1.87868 1.90465 1.91664 1.90005 1.91559 1.94687 2.00450 2.12451 2.15414 -1.68418 2.46615 0.43692 -1.11893 0.94129 3.05343 3.02559 0.01526 -1.38029 2.79610 0.76324 1.60435 -0.50245 -2.53530 -0.02040 3.13032 -3.02131 0.12941 -0.00564 3.12715 0.01568 -3.13551 -0.00603 -3.13865 1.26394 -2.93708 -0.85916 -0.96673 1.11544 -3.08983 -3.01739 -0.93522 1.14270 3.13595 -1.10759 1.01950 -0.94031 1.09934 -3.05676 1.15356 -3.08998 -0.96289 -1.56257 1.51991 2.51708 -0.68362 0.44528 -2.75542 -0.02937 3.10238 -3.11445 0.01730 -3.09932 0.03263 -0.01359 3.11836 3.12300 -0.01597 -0.00914 3.13508 0.00197 3.14018 -3.13012 0.00809 -1.13225 3.10500 0.98857 -3.09508 1.14217 -0.97426 1.02305 -1.02289 -3.13931 3.14076 -0.00354 -0.00347 3.13542 -3.13732 0.00700 0.00766 -3.13120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000252 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.445993e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7685 1.7628 1.3799 1.3788 1.3649 1.3652 1.4655 1.3344 1.3625 1.4579 1.3436 1.322 1.3275 1.3619 1.5477 1.5283 1.5169 1.0899 1.0895 1.0902 1.0859 1.09 1.4001 1.4006 1.3922 1.3901 1.0826 1.5386 1.3882 1.0813 1.389 1.0819 1.0784 1.0899 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.7683 122.2238 109.4324 127.8442 102.6365 102.597 110.9433 111.3136 104.8274 113.7933 106.6043 108.8291 113.7096 106.8386 108.1435 109.3334 110.2615 108.3769 110.1219 104.639 109.7756 113.4043 110.2225 108.5071 122.2376 121.1733 116.5082 120.7276 116.5017 122.7685 122.4161 119.5381 118.0436 104.6855 112.279 107.8892 112.8672 107.6274 111.1247 118.199 120.7118 121.089 118.6176 120.5499 120.8322 110.4734 122.6772 126.847 118.9316 119.5847 121.4835 107.6403 109.1279 109.8148 108.8649 109.7558 111.5477 114.8491 121.7256 123.4232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -96.4968 141.2994 25.0328 -64.1102 53.9319 174.948 173.3533 0.8744 -79.0832 160.2065 43.732 91.9241 -28.7862 -145.2607 -1.1687 179.3543 -173.1081 7.4149 -0.3231 179.1723 0.8984 -179.6517 -0.3457 -179.8314 72.419 -168.2817 -49.226 -55.389 63.9103 -177.034 -172.8832 -53.5839 65.4718 179.6761 -63.4604 58.413 -53.8764 62.9871 -175.1395 66.094 -177.0425 -55.1691 -89.5329 87.0809 144.214 -39.1722 25.5083 -157.8779 -1.6827 177.7537 -178.4453 0.9911 -177.5783 1.8695 -0.7787 178.6691 178.9352 -0.9147 -0.5234 179.6266 0.1126 179.9189 -179.3431 0.4632 -64.8726 177.9038 56.641 -177.3352 65.4412 -55.8215 58.6172 -58.6063 -179.8691 179.9521 -0.2029 -0.1986 179.6464 -179.7551 0.4009 0.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0678322718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714972 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.400124 0.000000 6.164681 8.886823 0.000000 4.251260 7.821290 2.183995 0.000000 6.706869 7.884696 2.784902 3.542701 0.000000 4.978529 6.636468 3.544364 2.780750 2.203600 0.000000 4.691239 6.682312 2.254121 2.260908 2.761381 2.756643 0.000000 4.738008 6.589421 5.941917 5.504866 7.159365 6.783054 4.453138 0.000000 5.928030 7.332465 5.841579 5.912459 7.104264 7.148612 4.559996 1.362498 0.000000 6.216368 6.352554 7.713722 7.445817 8.482034 8.220835 6.003332 2.194362 2.261745 0.000000 3.122156 6.085383 4.059687 3.113295 5.163733 4.438653 2.454440 2.516996 3.255090 4.411633 0.000000 3.721594 6.767904 5.127011 4.346660 6.584620 5.978554 3.827054 1.457855 2.469831 3.607964 1.547703 0.000000 4.480105 6.861369 2.884324 2.805960 4.168799 4.102697 1.465482 3.138695 3.237808 4.890268 1.528286 2.534165 0.000000 2.760094 4.569209 4.987472 3.919233 5.311676 4.299983 2.925922 2.974312 3.825244 4.249125 1.516908 2.530427 2.550927 0.000000 1.768516 4.009425 5.896149 4.401494 6.020337 4.538754 3.945313 3.966629 5.026268 5.089179 2.554790 3.382519 3.786936 1.400063 0.000000 4.033536 4.017043 5.452558 4.839095 5.337164 4.687030 3.233268 3.194112 3.702325 3.799966 2.542088 3.347232 2.994017 1.400607 2.381661 0.000000 5.026530 7.636467 1.379905 1.378781 2.367739 2.364152 1.334435 5.476877 5.623671 7.209954 3.265635 4.604065 2.398033 3.920064 4.688913 4.460439 0.000000 2.695065 2.720740 6.997142 5.564786 6.657103 5.102583 4.927634 4.900717 5.915017 5.522898 3.846637 4.598255 4.942849 2.451230 1.392241 2.780042 5.723552 0.000000 4.539092 2.730319 6.619877 5.921449 6.035758 5.237709 4.366285 4.281931 4.814095 4.334126 3.833451 4.566440 4.350972 2.445679 2.771841 1.390065 5.533530 2.422918 0.000000 4.972579 5.953572 7.096596 6.523172 7.994077 7.469446 5.372258 1.343610 2.209024 1.327485 3.416289 2.516768 4.222825 3.305817 4.026802 3.257822 6.487710 4.630235 3.960273 0.000000 3.990545 1.762825 7.292465 6.211629 6.645037 5.411252 5.078823 5.010261 5.803406 5.172104 4.322604 5.063685 5.145629 2.806403 2.385803 2.389805 6.068405 1.388219 1.389002 4.582538 0.000000 5.680156 7.680825 2.361278 2.356484 1.364852 1.365188 2.372294 6.762900 6.926105 8.323255 4.490056 5.950167 3.749981 4.749327 5.288824 5.122469 1.538565 6.062225 5.915291 7.639649 6.326967 0.000000 6.645090 7.154165 6.972547 7.054804 7.926748 7.984307 5.507648 2.095736 1.321981 1.361879 4.254688 3.499407 4.326641 4.437983 5.545318 3.980812 6.682586 6.178909 4.791512 2.098926 5.833824 7.869823 0.000000 2.604967 6.533705 3.921649 2.478235 5.196290 4.194792 2.704329 3.391852 4.205524 5.381004 1.089918 2.108713 2.115553 2.134509 2.665027 3.393792 3.077197 4.045591 4.563468 4.279592 4.800126 4.273071 5.267119 0.000000 3.198908 6.668165 5.927644 4.809889 7.318712 6.425947 4.607488 2.057309 3.305704 3.919815 2.167683 1.089488 3.463103 2.797579 3.199239 3.788889 5.290555 4.365814 4.816548 2.649953 5.036787 6.559030 4.135193 2.380189 0.000000 4.436039 7.836490 4.901365 4.337177 6.773573 6.362006 4.078189 2.074506 2.654419 4.234143 2.180003 1.090154 2.699052 3.473181 4.342029 4.279977 4.653733 5.620371 5.566837 3.298260 6.116294 6.121442 3.860412 2.473790 1.767571 0.000000 5.229788 6.817755 3.481262 3.821812 4.470596 4.729933 2.032517 2.917209 2.637263 4.308111 2.198452 2.847724 1.085881 2.876845 4.253228 2.822809 3.164109 5.244414 4.144161 3.918620 5.175151 4.363241 3.583588 3.052985 3.872412 3.066769 0.000000 4.999908 7.913778 2.515492 2.732160 4.507672 4.623817 2.101570 3.522734 3.494223 5.441559 2.162259 2.762213 1.089986 3.483837 4.619856 4.052298 2.506668 5.869586 5.423041 4.771569 6.180669 4.019259 4.731436 2.414468 3.696923 2.478148 1.765958 0.000000 4.908069 4.856158 5.168206 4.993586 5.169537 4.977749 3.069231 3.006193 3.103011 3.503690 2.742974 3.408831 2.696709 2.151486 3.371367 1.082626 4.394429 3.862393 2.125892 3.246836 3.362371 5.155676 3.359156 3.739992 4.099420 4.181248 2.155630 3.712192 0.000000 2.810634 2.866528 7.783251 6.167489 7.392669 5.638286 5.815247 5.790384 6.885199 6.395813 4.709507 5.398012 5.881600 3.426577 2.155312 3.861358 6.473869 1.081333 3.404985 5.458676 2.155621 6.708336 7.142649 4.731306 5.001349 6.392671 6.265433 6.752571 4.943711 0.000000 5.620852 2.877948 7.178993 6.735953 6.381372 5.858771 4.960519 4.843194 5.143901 4.483232 4.693671 5.352134 4.987311 3.421975 3.853744 2.152148 6.178844 3.403697 1.081930 4.424769 2.154147 6.476554 4.899770 5.507824 5.690069 6.311725 4.578155 6.058115 2.449115 4.300443 0.000000 4.455315 5.492229 7.599521 6.728883 8.396021 7.594344 5.792849 2.129027 3.235356 2.154542 3.654519 2.833832 4.752445 3.298832 3.634271 3.441035 6.848995 4.098928 3.918450 1.078382 4.212312 7.926467 3.156478 4.350887 2.555021 3.730905 4.629481 5.346565 3.747514 4.783052 4.505413 0.000000 6.228369 8.600203 2.621197 2.609664 2.014773 2.014347 3.310035 7.612856 7.793714 9.284959 5.276581 6.683433 4.571593 5.655601 6.088881 6.149353 2.187906 6.893093 6.947917 8.548563 7.271422 1.089934 8.806449 4.889888 7.242609 6.745726 5.266587 4.646293 6.207399 7.446051 7.541202 8.811092 0.000000 7.674884 7.824241 7.437508 7.783290 8.324341 8.621995 6.096513 3.135943 2.100388 2.153450 5.158080 4.487892 4.993119 5.348635 6.509092 4.732976 7.273925 7.084108 5.459975 3.140918 6.605034 8.420147 1.078883 6.186140 5.183611 4.732743 4.111245 5.342025 3.961136 8.071464 5.384513 4.170071 9.363916 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343963 0.1646097 0.1268572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.36D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67482019098 -2061.67482019 1 2.055409890870e+03 -9.590189464346e+03 3.111070070032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.87D+02 4.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.86D+01 1.39D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.16D-01 5.31D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.62D-03 3.16D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.20D-06 1.65D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 8.85D-09 7.08D-06. 54 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.49D-11 2.59D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.06D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.870 41.635 274.299 32.677 -16.005 289.629 280.596 51.252 288.013 36.791 -20.504 321.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79369.300S Thu Aug 26 01:30:20 2021 7.14295213e-01 6.63710493e-01 1.37537648e+00 2.63869878e+02 4.16347787e+01 2.74298850e+02 3.26773406e+01 -1.60051323e+01 2.89628698e+02 -6.9405 -0.0007 -0.0002 0.0010 2.2560 7.1733 16.7858 22.5452 26.8466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5553 22.4363 26.4891 33.0924 48.5190 52.3968 72.5494 90.6443 99.9354 129.5692 145.1819 160.1390 169.9681 190.9584 212.3010 219.5187 255.2996 329.4862 343.7643 350.5491 368.4565 392.8873 399.7816 417.3237 426.5948 461.6232 517.7999 524.0396 559.3586 576.6534 579.5733 603.3613 634.8426 659.4761 684.0557 690.5136 717.5255 724.2797 763.6911 804.2181 824.5480 846.8706 878.9777 891.2218 907.8919 912.0737 916.1583 975.6574 986.8547 990.3829 1002.8683 1018.1363 1032.5947 1047.8377 1055.3527 1069.2319 1103.9469 1117.3299 1125.3319 1130.0588 1178.6032 1197.4076 1234.1094 1241.6407 1268.7762 1287.0597 1292.2460 1300.6671 1313.5941 1327.5377 1336.9540 1358.5180 1375.2291 1397.8502 1405.4716 1413.5487 1421.1943 1434.3283 1474.8353 1482.7928 1503.7555 1516.6510 1538.4391 1595.8292 1624.5313 3088.2053 3099.1318 3101.8833 3142.6988 3143.8153 3170.6474 3194.2827 3212.7655 3214.0245 3260.8638 3272.9418 14.0010 12.4543 12.7827 8.1138 9.0952 7.0385 10.2711 7.1564 8.0161 10.5552 9.7279 5.7669 6.3663 9.1723 18.4988 11.3263 3.9393 6.0173 6.9017 12.3320 4.4108 4.3862 5.2770 4.2580 6.2552 3.4581 12.6293 5.7153 4.5804 7.5810 7.5233 5.0719 5.0524 4.0178 4.1854 5.0103 6.1154 4.2842 3.6861 6.1036 2.4465 2.0794 1.4556 1.4450 1.4261 5.0889 2.4587 1.8918 2.0772 6.7708 6.5731 3.4832 3.8801 7.9458 4.8393 4.6234 3.0520 3.0782 3.2127 2.0417 1.7206 1.7724 2.6695 1.6550 1.9070 2.1910 1.8700 2.4352 1.5326 1.9376 2.0561 1.1419 1.9042 1.7035 1.6291 1.7976 1.9845 1.4723 1.4416 2.0939 1.8462 1.2356 3.3374 6.5163 6.0180 1.0612 1.0645 1.0822 1.1084 1.0904 1.1048 1.0896 1.0952 1.0940 1.0953 1.0988 0.0023 0.0037 0.0053 0.0052 0.0126 0.0114 0.0319 0.0346 0.0472 0.1044 0.1208 0.0871 0.1084 0.1971 0.4912 0.3216 0.1513 0.3849 0.4805 0.8929 0.3528 0.3989 0.4969 0.4369 0.6707 0.4342 1.9951 0.9247 0.8444 1.4853 1.4889 1.0879 1.1997 1.0295 1.1539 1.4075 1.8550 1.3241 1.2666 2.3259 0.9800 0.8787 0.6626 0.6762 0.6926 2.4942 1.2159 1.0610 1.1919 3.9129 3.8950 2.1273 2.4375 5.1402 3.1756 3.1143 2.1915 2.2641 2.3970 1.5362 1.4082 1.4973 2.3955 1.5033 1.8087 2.1384 1.8398 2.4272 1.5581 2.0119 2.1653 1.2416 2.1218 1.9612 1.8960 2.1162 2.3616 1.7846 1.8475 2.7125 2.4598 1.6745 4.6540 9.7774 9.3575 5.9627 6.0238 6.1348 6.4498 6.3498 6.5440 6.5502 6.6604 6.6586 6.8621 6.9350 0.1358 0.2682 0.6153 1.4814 0.4854 3.7296 5.1643 0.1437 0.1847 1.1255 0.2289 6.5551 0.4534 3.1162 5.9984 2.3220 7.1254 0.9733 16.5724 5.2083 20.3359 5.3099 4.2731 6.5817 12.1875 17.2896 10.4793 5.1364 7.5208 12.7613 8.8796 12.4568 13.3391 22.2270 23.7773 30.8042 55.8543 56.0378 45.7331 84.6435 26.5637 16.5886 31.3604 22.7474 10.7493 19.4052 7.0032 18.0504 111.2235 264.9149 384.6878 45.4103 149.5703 341.3056 118.6196 313.1239 36.9627 62.1441 63.6216 111.8286 1.8739 14.5155 36.4875 32.8030 13.8294 10.6238 151.5039 84.9632 130.2541 93.6818 20.8651 4.7664 29.5229 13.1712 13.9781 35.5358 0.5791 8.6404 24.5985 11.8497 103.8315 56.2409 104.2043 34.3547 58.5271 15.4779 15.6709 7.8540 4.6227 7.6120 6.6032 1.9498 0.1531 3.6044 1.8852 4.7237 -0.01 0.11 0.07 0.26 -0.10 0.00 0.01 -0.15 0.21 -0.19 -0.28 0.00 -0.11 0.08 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-0.000001963 0.000000103 0.000000983 0.000000481 -0.000001026 0.000001605 -0.000001345 -0.000002535 0.000000480 -0.000001014 -0.000001496 -0.000000869 0.000000095 -0.000001182 -0.000002231 -0.000000697 -0.000000256 -0.000000615 -0.000000266 0.000003292 0.000002560 0.000000966 0.000001097 0.000000721 0.000000418 -0.000000998 0.000003172 -0.000001219 0.000001445 -0.000004221 0.000001880 -0.000003810 0.000000701 -0.000002101 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF180/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0678322718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400124 0.000000 6.164681 8.886823 0.000000 4.251260 7.821290 2.183995 0.000000 6.706869 7.884696 2.784902 3.542701 0.000000 4.978529 6.636468 3.544364 2.780750 2.203600 0.000000 4.691239 6.682312 2.254121 2.260908 2.761381 2.756643 0.000000 4.738008 6.589421 5.941917 5.504866 7.159365 6.783054 4.453138 0.000000 5.928030 7.332465 5.841579 5.912459 7.104264 7.148612 4.559996 1.362498 0.000000 6.216368 6.352554 7.713722 7.445817 8.482034 8.220835 6.003332 2.194362 2.261745 0.000000 3.122156 6.085383 4.059687 3.113295 5.163733 4.438653 2.454440 2.516996 3.255090 4.411633 0.000000 3.721594 6.767904 5.127011 4.346660 6.584620 5.978554 3.827054 1.457855 2.469831 3.607964 1.547703 0.000000 4.480105 6.861369 2.884324 2.805960 4.168799 4.102697 1.465482 3.138695 3.237808 4.890268 1.528286 2.534165 0.000000 2.760094 4.569209 4.987472 3.919233 5.311676 4.299983 2.925922 2.974312 3.825244 4.249125 1.516908 2.530427 2.550927 0.000000 1.768516 4.009425 5.896149 4.401494 6.020337 4.538754 3.945313 3.966629 5.026268 5.089179 2.554790 3.382519 3.786936 1.400063 0.000000 4.033536 4.017043 5.452558 4.839095 5.337164 4.687030 3.233268 3.194112 3.702325 3.799966 2.542088 3.347232 2.994017 1.400607 2.381661 0.000000 5.026530 7.636467 1.379905 1.378781 2.367739 2.364152 1.334435 5.476877 5.623671 7.209954 3.265635 4.604065 2.398033 3.920064 4.688913 4.460439 0.000000 2.695065 2.720740 6.997142 5.564786 6.657103 5.102583 4.927634 4.900717 5.915017 5.522898 3.846637 4.598255 4.942849 2.451230 1.392241 2.780042 5.723552 0.000000 4.539092 2.730319 6.619877 5.921449 6.035758 5.237709 4.366285 4.281931 4.814095 4.334126 3.833451 4.566440 4.350972 2.445679 2.771841 1.390065 5.533530 2.422918 0.000000 4.972579 5.953572 7.096596 6.523172 7.994077 7.469446 5.372258 1.343610 2.209024 1.327485 3.416289 2.516768 4.222825 3.305817 4.026802 3.257822 6.487710 4.630235 3.960273 0.000000 3.990545 1.762825 7.292465 6.211629 6.645037 5.411252 5.078823 5.010261 5.803406 5.172104 4.322604 5.063685 5.145629 2.806403 2.385803 2.389805 6.068405 1.388219 1.389002 4.582538 0.000000 5.680156 7.680825 2.361278 2.356484 1.364852 1.365188 2.372294 6.762900 6.926105 8.323255 4.490056 5.950167 3.749981 4.749327 5.288824 5.122469 1.538565 6.062225 5.915291 7.639649 6.326967 0.000000 6.645090 7.154165 6.972547 7.054804 7.926748 7.984307 5.507648 2.095736 1.321981 1.361879 4.254688 3.499407 4.326641 4.437983 5.545318 3.980812 6.682586 6.178909 4.791512 2.098926 5.833824 7.869823 0.000000 2.604967 6.533705 3.921649 2.478235 5.196290 4.194792 2.704329 3.391852 4.205524 5.381004 1.089918 2.108713 2.115553 2.134509 2.665027 3.393792 3.077197 4.045591 4.563468 4.279592 4.800126 4.273071 5.267119 0.000000 3.198908 6.668165 5.927644 4.809889 7.318712 6.425947 4.607488 2.057309 3.305704 3.919815 2.167683 1.089488 3.463103 2.797579 3.199239 3.788889 5.290555 4.365814 4.816548 2.649953 5.036787 6.559030 4.135193 2.380189 0.000000 4.436039 7.836490 4.901365 4.337177 6.773573 6.362006 4.078189 2.074506 2.654419 4.234143 2.180003 1.090154 2.699052 3.473181 4.342029 4.279977 4.653733 5.620371 5.566837 3.298260 6.116294 6.121442 3.860412 2.473790 1.767571 0.000000 5.229788 6.817755 3.481262 3.821812 4.470596 4.729933 2.032517 2.917209 2.637263 4.308111 2.198452 2.847724 1.085881 2.876845 4.253228 2.822809 3.164109 5.244414 4.144161 3.918620 5.175151 4.363241 3.583588 3.052985 3.872412 3.066769 0.000000 4.999908 7.913778 2.515492 2.732160 4.507672 4.623817 2.101570 3.522734 3.494223 5.441559 2.162259 2.762213 1.089986 3.483837 4.619856 4.052298 2.506668 5.869586 5.423041 4.771569 6.180669 4.019259 4.731436 2.414468 3.696923 2.478148 1.765958 0.000000 4.908069 4.856158 5.168206 4.993586 5.169537 4.977749 3.069231 3.006193 3.103011 3.503690 2.742974 3.408831 2.696709 2.151486 3.371367 1.082626 4.394429 3.862393 2.125892 3.246836 3.362371 5.155676 3.359156 3.739992 4.099420 4.181248 2.155630 3.712192 0.000000 2.810634 2.866528 7.783251 6.167489 7.392669 5.638286 5.815247 5.790384 6.885199 6.395813 4.709507 5.398012 5.881600 3.426577 2.155312 3.861358 6.473869 1.081333 3.404985 5.458676 2.155621 6.708336 7.142649 4.731306 5.001349 6.392671 6.265433 6.752571 4.943711 0.000000 5.620852 2.877948 7.178993 6.735953 6.381372 5.858771 4.960519 4.843194 5.143901 4.483232 4.693671 5.352134 4.987311 3.421975 3.853744 2.152148 6.178844 3.403697 1.081930 4.424769 2.154147 6.476554 4.899770 5.507824 5.690069 6.311725 4.578155 6.058115 2.449115 4.300443 0.000000 4.455315 5.492229 7.599521 6.728883 8.396021 7.594344 5.792849 2.129027 3.235356 2.154542 3.654519 2.833832 4.752445 3.298832 3.634271 3.441035 6.848995 4.098928 3.918450 1.078382 4.212312 7.926467 3.156478 4.350887 2.555021 3.730905 4.629481 5.346565 3.747514 4.783052 4.505413 0.000000 6.228369 8.600203 2.621197 2.609664 2.014773 2.014347 3.310035 7.612856 7.793714 9.284959 5.276581 6.683433 4.571593 5.655601 6.088881 6.149353 2.187906 6.893093 6.947917 8.548563 7.271422 1.089934 8.806449 4.889888 7.242609 6.745726 5.266587 4.646293 6.207399 7.446051 7.541202 8.811092 0.000000 7.674884 7.824241 7.437508 7.783290 8.324341 8.621995 6.096513 3.135943 2.100388 2.153450 5.158080 4.487892 4.993119 5.348635 6.509092 4.732976 7.273925 7.084108 5.459975 3.140918 6.605034 8.420147 1.078883 6.186140 5.183611 4.732743 4.111245 5.342025 3.961136 8.071464 5.384513 4.170071 9.363916 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343963 0.1646097 0.1268572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.36D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67482019089 -2061.67482019077 0.000000000123 -2061.67482019 2 2.055409891033e+03 -9.590189464810e+03 3.111070070334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1710.400S Thu Aug 26 01:31:48 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Wavefunction tetraconazole CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6748202 RMSD=1.398e-09 Dipole=0.6009463,-0.7800088,-1.3685171 Quadrupole=-2.791203,-2.7967123,5.5879153,-1.4815457,2.2406951,3.0722083 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8753360531 0.854035425 -2.8542024135 0 -3.3655727525 3.4642373917 1.1641189703 0 4.1020323197 -1.2390665576 0.1203591579 0 2.99387473 -0.2443075334 -1.4772255845 0 4.1572303997 1.1380764422 1.5701260216 0 3.0243839205 2.1338569264 -0.0364024761 0 2.070943453 -0.3775342645 0.5824235224 0 -1.6315596547 -2.797780979 0.0683107018 0 -1.1760906633 -3.5335711306 1.1207177534 0 -3.3119266666 -2.880373714 1.4771299478 0 0.124936093 -1.1626039001 -0.6907610368 0 -0.7616373408 -2.3859368561 -1.0266599225 0 1.2387022202 -1.5460152657 0.2829842552 0 -0.7124370815 0.0152114878 -0.2297105668 0 -1.223898656 0.9634369223 -1.1238308809 0 -1.0711779846 0.1672634707 1.1156093482 0 3.1986937856 -0.2225863289 -0.1139150666 0 -2.0311868545 2.0228293355 -0.7184817164 0 -1.8781013123 1.2089013924 1.5584941396 0 -2.8949871473 -2.4086948835 0.3084145433 0 -2.3457474464 2.1294708538 0.6294167409 0 3.8858741082 1.1096060769 0.2328246913 0 -2.2200849252 -3.5558203541 1.9314061582 0 0.609690602 -0.9026787174 -1.6317032084 0 -1.4082849236 -2.1423469175 -1.8689746109 0 -0.1403689828 -3.2373083358 -1.305276537 0 0.8714050174 -1.8764022952 1.2499772972 0 1.8547300702 -2.3383229548 -0.1422543583 0 -0.7207746451 -0.5510434073 1.8459044634 0 -2.4033989188 2.7399440047 -1.4371511475 0 -2.1376456984 1.2967055026 2.6051556443 0 -3.4596381591 -1.8045296625 -0.3837273735 0 4.8070042882 1.2443214043 -0.334031677 0 -2.1956328042 -4.0807976662 2.8736316953 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF180/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2362.0678322718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400124 0.000000 6.164681 8.886823 0.000000 4.251260 7.821290 2.183995 0.000000 6.706869 7.884696 2.784902 3.542701 0.000000 4.978529 6.636468 3.544364 2.780750 2.203600 0.000000 4.691239 6.682312 2.254121 2.260908 2.761381 2.756643 0.000000 4.738008 6.589421 5.941917 5.504866 7.159365 6.783054 4.453138 0.000000 5.928030 7.332465 5.841579 5.912459 7.104264 7.148612 4.559996 1.362498 0.000000 6.216368 6.352554 7.713722 7.445817 8.482034 8.220835 6.003332 2.194362 2.261745 0.000000 3.122156 6.085383 4.059687 3.113295 5.163733 4.438653 2.454440 2.516996 3.255090 4.411633 0.000000 3.721594 6.767904 5.127011 4.346660 6.584620 5.978554 3.827054 1.457855 2.469831 3.607964 1.547703 0.000000 4.480105 6.861369 2.884324 2.805960 4.168799 4.102697 1.465482 3.138695 3.237808 4.890268 1.528286 2.534165 0.000000 2.760094 4.569209 4.987472 3.919233 5.311676 4.299983 2.925922 2.974312 3.825244 4.249125 1.516908 2.530427 2.550927 0.000000 1.768516 4.009425 5.896149 4.401494 6.020337 4.538754 3.945313 3.966629 5.026268 5.089179 2.554790 3.382519 3.786936 1.400063 0.000000 4.033536 4.017043 5.452558 4.839095 5.337164 4.687030 3.233268 3.194112 3.702325 3.799966 2.542088 3.347232 2.994017 1.400607 2.381661 0.000000 5.026530 7.636467 1.379905 1.378781 2.367739 2.364152 1.334435 5.476877 5.623671 7.209954 3.265635 4.604065 2.398033 3.920064 4.688913 4.460439 0.000000 2.695065 2.720740 6.997142 5.564786 6.657103 5.102583 4.927634 4.900717 5.915017 5.522898 3.846637 4.598255 4.942849 2.451230 1.392241 2.780042 5.723552 0.000000 4.539092 2.730319 6.619877 5.921449 6.035758 5.237709 4.366285 4.281931 4.814095 4.334126 3.833451 4.566440 4.350972 2.445679 2.771841 1.390065 5.533530 2.422918 0.000000 4.972579 5.953572 7.096596 6.523172 7.994077 7.469446 5.372258 1.343610 2.209024 1.327485 3.416289 2.516768 4.222825 3.305817 4.026802 3.257822 6.487710 4.630235 3.960273 0.000000 3.990545 1.762825 7.292465 6.211629 6.645037 5.411252 5.078823 5.010261 5.803406 5.172104 4.322604 5.063685 5.145629 2.806403 2.385803 2.389805 6.068405 1.388219 1.389002 4.582538 0.000000 5.680156 7.680825 2.361278 2.356484 1.364852 1.365188 2.372294 6.762900 6.926105 8.323255 4.490056 5.950167 3.749981 4.749327 5.288824 5.122469 1.538565 6.062225 5.915291 7.639649 6.326967 0.000000 6.645090 7.154165 6.972547 7.054804 7.926748 7.984307 5.507648 2.095736 1.321981 1.361879 4.254688 3.499407 4.326641 4.437983 5.545318 3.980812 6.682586 6.178909 4.791512 2.098926 5.833824 7.869823 0.000000 2.604967 6.533705 3.921649 2.478235 5.196290 4.194792 2.704329 3.391852 4.205524 5.381004 1.089918 2.108713 2.115553 2.134509 2.665027 3.393792 3.077197 4.045591 4.563468 4.279592 4.800126 4.273071 5.267119 0.000000 3.198908 6.668165 5.927644 4.809889 7.318712 6.425947 4.607488 2.057309 3.305704 3.919815 2.167683 1.089488 3.463103 2.797579 3.199239 3.788889 5.290555 4.365814 4.816548 2.649953 5.036787 6.559030 4.135193 2.380189 0.000000 4.436039 7.836490 4.901365 4.337177 6.773573 6.362006 4.078189 2.074506 2.654419 4.234143 2.180003 1.090154 2.699052 3.473181 4.342029 4.279977 4.653733 5.620371 5.566837 3.298260 6.116294 6.121442 3.860412 2.473790 1.767571 0.000000 5.229788 6.817755 3.481262 3.821812 4.470596 4.729933 2.032517 2.917209 2.637263 4.308111 2.198452 2.847724 1.085881 2.876845 4.253228 2.822809 3.164109 5.244414 4.144161 3.918620 5.175151 4.363241 3.583588 3.052985 3.872412 3.066769 0.000000 4.999908 7.913778 2.515492 2.732160 4.507672 4.623817 2.101570 3.522734 3.494223 5.441559 2.162259 2.762213 1.089986 3.483837 4.619856 4.052298 2.506668 5.869586 5.423041 4.771569 6.180669 4.019259 4.731436 2.414468 3.696923 2.478148 1.765958 0.000000 4.908069 4.856158 5.168206 4.993586 5.169537 4.977749 3.069231 3.006193 3.103011 3.503690 2.742974 3.408831 2.696709 2.151486 3.371367 1.082626 4.394429 3.862393 2.125892 3.246836 3.362371 5.155676 3.359156 3.739992 4.099420 4.181248 2.155630 3.712192 0.000000 2.810634 2.866528 7.783251 6.167489 7.392669 5.638286 5.815247 5.790384 6.885199 6.395813 4.709507 5.398012 5.881600 3.426577 2.155312 3.861358 6.473869 1.081333 3.404985 5.458676 2.155621 6.708336 7.142649 4.731306 5.001349 6.392671 6.265433 6.752571 4.943711 0.000000 5.620852 2.877948 7.178993 6.735953 6.381372 5.858771 4.960519 4.843194 5.143901 4.483232 4.693671 5.352134 4.987311 3.421975 3.853744 2.152148 6.178844 3.403697 1.081930 4.424769 2.154147 6.476554 4.899770 5.507824 5.690069 6.311725 4.578155 6.058115 2.449115 4.300443 0.000000 4.455315 5.492229 7.599521 6.728883 8.396021 7.594344 5.792849 2.129027 3.235356 2.154542 3.654519 2.833832 4.752445 3.298832 3.634271 3.441035 6.848995 4.098928 3.918450 1.078382 4.212312 7.926467 3.156478 4.350887 2.555021 3.730905 4.629481 5.346565 3.747514 4.783052 4.505413 0.000000 6.228369 8.600203 2.621197 2.609664 2.014773 2.014347 3.310035 7.612856 7.793714 9.284959 5.276581 6.683433 4.571593 5.655601 6.088881 6.149353 2.187906 6.893093 6.947917 8.548563 7.271422 1.089934 8.806449 4.889888 7.242609 6.745726 5.266587 4.646293 6.207399 7.446051 7.541202 8.811092 0.000000 7.674884 7.824241 7.437508 7.783290 8.324341 8.621995 6.096513 3.135943 2.100388 2.153450 5.158080 4.487892 4.993119 5.348635 6.509092 4.732976 7.273925 7.084108 5.459975 3.140918 6.605034 8.420147 1.078883 6.186140 5.183611 4.732743 4.111245 5.342025 3.961136 8.071464 5.384513 4.170071 9.363916 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343963 0.1646097 0.1268572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.36D-07 NBFU= 586 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67482019089 -2061.67482019 1 2.055409891171e+03 -9.590189464160e+03 3.111070069545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0066 247.64 0.0068 0.000 93 95 -0.12117 93 96 0.38417 94 95 0.55156 94 96 0.15489 -2061.49083003 2 Singlet-A 5.5312 224.15 0.1128 0.000 93 95 -0.32387 94 95 -0.18279 94 96 0.58620 3 Singlet-A 5.6787 218.33 0.0001 0.000 94 98 0.69247 4 Singlet-A 5.8912 210.46 0.0922 0.000 92 95 0.58362 93 95 -0.33973 94 96 -0.11872 5 Singlet-A 5.9470 208.48 0.0652 0.000 92 96 0.51448 93 96 -0.32628 94 95 0.16065 94 97 0.30011 6 Singlet-A 5.9726 207.59 0.0099 0.000 92 95 -0.18411 92 96 -0.31852 93 98 0.19224 94 97 0.55661 7 Singlet-A 5.9883 207.04 0.0008 0.000 92 98 0.12379 93 98 0.64180 94 97 -0.21108 8 Singlet-A 6.1406 201.91 0.4538 0.000 92 96 0.33731 93 95 -0.21437 93 96 0.40180 94 95 -0.31839 94 96 -0.18042 9 Singlet-A 6.1634 201.16 0.3713 0.000 92 95 0.33425 93 95 0.43054 93 96 0.21321 94 95 -0.10780 94 96 0.26105 94 97 0.17817 10 Singlet-A 6.2982 196.86 0.0044 0.000 93 97 -0.19240 94 99 0.65422 PT34744.400S Thu Aug 26 02:00:33 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Electronic spectrum tetraconazole CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6748202 RMSD=3.885e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8753360531 0.854035425 -2.8542024135 0 -3.3655727525 3.4642373917 1.1641189703 0 4.1020323197 -1.2390665576 0.1203591579 0 2.99387473 -0.2443075334 -1.4772255845 0 4.1572303997 1.1380764422 1.5701260216 0 3.0243839205 2.1338569264 -0.0364024761 0 2.070943453 -0.3775342645 0.5824235224 0 -1.6315596547 -2.797780979 0.0683107018 0 -1.1760906633 -3.5335711306 1.1207177534 0 -3.3119266666 -2.880373714 1.4771299478 0 0.124936093 -1.1626039001 -0.6907610368 0 -0.7616373408 -2.3859368561 -1.0266599225 0 1.2387022202 -1.5460152657 0.2829842552 0 -0.7124370815 0.0152114878 -0.2297105668 0 -1.223898656 0.9634369223 -1.1238308809 0 -1.0711779846 0.1672634707 1.1156093482 0 3.1986937856 -0.2225863289 -0.1139150666 0 -2.0311868545 2.0228293355 -0.7184817164 0 -1.8781013123 1.2089013924 1.5584941396 0 -2.8949871473 -2.4086948835 0.3084145433 0 -2.3457474464 2.1294708538 0.6294167409 0 3.8858741082 1.1096060769 0.2328246913 0 -2.2200849252 -3.5558203541 1.9314061582 0 0.609690602 -0.9026787174 -1.6317032084 0 -1.4082849236 -2.1423469175 -1.8689746109 0 -0.1403689828 -3.2373083358 -1.305276537 0 0.8714050174 -1.8764022952 1.2499772972 0 1.8547300702 -2.3383229548 -0.1422543583 0 -0.7207746451 -0.5510434073 1.8459044634 0 -2.4033989188 2.7399440047 -1.4371511475 0 -2.1376456984 1.2967055026 2.6051556443 0 -3.4596381591 -1.8045296625 -0.3837273735 0 4.8070042882 1.2443214043 -0.334031677 0 -2.1956328042 -4.0807976662 2.8736316953 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF180/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1150 A 1012 A 1012 1489 1150 94 94 2362.0678322718 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0428714972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400124 0.000000 6.164681 8.886823 0.000000 4.251260 7.821290 2.183995 0.000000 6.706869 7.884696 2.784902 3.542701 0.000000 4.978529 6.636468 3.544364 2.780750 2.203600 0.000000 4.691239 6.682312 2.254121 2.260908 2.761381 2.756643 0.000000 4.738008 6.589421 5.941917 5.504866 7.159365 6.783054 4.453138 0.000000 5.928030 7.332465 5.841579 5.912459 7.104264 7.148612 4.559996 1.362498 0.000000 6.216368 6.352554 7.713722 7.445817 8.482034 8.220835 6.003332 2.194362 2.261745 0.000000 3.122156 6.085383 4.059687 3.113295 5.163733 4.438653 2.454440 2.516996 3.255090 4.411633 0.000000 3.721594 6.767904 5.127011 4.346660 6.584620 5.978554 3.827054 1.457855 2.469831 3.607964 1.547703 0.000000 4.480105 6.861369 2.884324 2.805960 4.168799 4.102697 1.465482 3.138695 3.237808 4.890268 1.528286 2.534165 0.000000 2.760094 4.569209 4.987472 3.919233 5.311676 4.299983 2.925922 2.974312 3.825244 4.249125 1.516908 2.530427 2.550927 0.000000 1.768516 4.009425 5.896149 4.401494 6.020337 4.538754 3.945313 3.966629 5.026268 5.089179 2.554790 3.382519 3.786936 1.400063 0.000000 4.033536 4.017043 5.452558 4.839095 5.337164 4.687030 3.233268 3.194112 3.702325 3.799966 2.542088 3.347232 2.994017 1.400607 2.381661 0.000000 5.026530 7.636467 1.379905 1.378781 2.367739 2.364152 1.334435 5.476877 5.623671 7.209954 3.265635 4.604065 2.398033 3.920064 4.688913 4.460439 0.000000 2.695065 2.720740 6.997142 5.564786 6.657103 5.102583 4.927634 4.900717 5.915017 5.522898 3.846637 4.598255 4.942849 2.451230 1.392241 2.780042 5.723552 0.000000 4.539092 2.730319 6.619877 5.921449 6.035758 5.237709 4.366285 4.281931 4.814095 4.334126 3.833451 4.566440 4.350972 2.445679 2.771841 1.390065 5.533530 2.422918 0.000000 4.972579 5.953572 7.096596 6.523172 7.994077 7.469446 5.372258 1.343610 2.209024 1.327485 3.416289 2.516768 4.222825 3.305817 4.026802 3.257822 6.487710 4.630235 3.960273 0.000000 3.990545 1.762825 7.292465 6.211629 6.645037 5.411252 5.078823 5.010261 5.803406 5.172104 4.322604 5.063685 5.145629 2.806403 2.385803 2.389805 6.068405 1.388219 1.389002 4.582538 0.000000 5.680156 7.680825 2.361278 2.356484 1.364852 1.365188 2.372294 6.762900 6.926105 8.323255 4.490056 5.950167 3.749981 4.749327 5.288824 5.122469 1.538565 6.062225 5.915291 7.639649 6.326967 0.000000 6.645090 7.154165 6.972547 7.054804 7.926748 7.984307 5.507648 2.095736 1.321981 1.361879 4.254688 3.499407 4.326641 4.437983 5.545318 3.980812 6.682586 6.178909 4.791512 2.098926 5.833824 7.869823 0.000000 2.604967 6.533705 3.921649 2.478235 5.196290 4.194792 2.704329 3.391852 4.205524 5.381004 1.089918 2.108713 2.115553 2.134509 2.665027 3.393792 3.077197 4.045591 4.563468 4.279592 4.800126 4.273071 5.267119 0.000000 3.198908 6.668165 5.927644 4.809889 7.318712 6.425947 4.607488 2.057309 3.305704 3.919815 2.167683 1.089488 3.463103 2.797579 3.199239 3.788889 5.290555 4.365814 4.816548 2.649953 5.036787 6.559030 4.135193 2.380189 0.000000 4.436039 7.836490 4.901365 4.337177 6.773573 6.362006 4.078189 2.074506 2.654419 4.234143 2.180003 1.090154 2.699052 3.473181 4.342029 4.279977 4.653733 5.620371 5.566837 3.298260 6.116294 6.121442 3.860412 2.473790 1.767571 0.000000 5.229788 6.817755 3.481262 3.821812 4.470596 4.729933 2.032517 2.917209 2.637263 4.308111 2.198452 2.847724 1.085881 2.876845 4.253228 2.822809 3.164109 5.244414 4.144161 3.918620 5.175151 4.363241 3.583588 3.052985 3.872412 3.066769 0.000000 4.999908 7.913778 2.515492 2.732160 4.507672 4.623817 2.101570 3.522734 3.494223 5.441559 2.162259 2.762213 1.089986 3.483837 4.619856 4.052298 2.506668 5.869586 5.423041 4.771569 6.180669 4.019259 4.731436 2.414468 3.696923 2.478148 1.765958 0.000000 4.908069 4.856158 5.168206 4.993586 5.169537 4.977749 3.069231 3.006193 3.103011 3.503690 2.742974 3.408831 2.696709 2.151486 3.371367 1.082626 4.394429 3.862393 2.125892 3.246836 3.362371 5.155676 3.359156 3.739992 4.099420 4.181248 2.155630 3.712192 0.000000 2.810634 2.866528 7.783251 6.167489 7.392669 5.638286 5.815247 5.790384 6.885199 6.395813 4.709507 5.398012 5.881600 3.426577 2.155312 3.861358 6.473869 1.081333 3.404985 5.458676 2.155621 6.708336 7.142649 4.731306 5.001349 6.392671 6.265433 6.752571 4.943711 0.000000 5.620852 2.877948 7.178993 6.735953 6.381372 5.858771 4.960519 4.843194 5.143901 4.483232 4.693671 5.352134 4.987311 3.421975 3.853744 2.152148 6.178844 3.403697 1.081930 4.424769 2.154147 6.476554 4.899770 5.507824 5.690069 6.311725 4.578155 6.058115 2.449115 4.300443 0.000000 4.455315 5.492229 7.599521 6.728883 8.396021 7.594344 5.792849 2.129027 3.235356 2.154542 3.654519 2.833832 4.752445 3.298832 3.634271 3.441035 6.848995 4.098928 3.918450 1.078382 4.212312 7.926467 3.156478 4.350887 2.555021 3.730905 4.629481 5.346565 3.747514 4.783052 4.505413 0.000000 6.228369 8.600203 2.621197 2.609664 2.014773 2.014347 3.310035 7.612856 7.793714 9.284959 5.276581 6.683433 4.571593 5.655601 6.088881 6.149353 2.187906 6.893093 6.947917 8.548563 7.271422 1.089934 8.806449 4.889888 7.242609 6.745726 5.266587 4.646293 6.207399 7.446051 7.541202 8.811092 0.000000 7.674884 7.824241 7.437508 7.783290 8.324341 8.621995 6.096513 3.135943 2.100388 2.153450 5.158080 4.487892 4.993119 5.348635 6.509092 4.732976 7.273925 7.084108 5.459975 3.140918 6.605034 8.420147 1.078883 6.186140 5.183611 4.732743 4.111245 5.342025 3.961136 8.071464 5.384513 4.170071 9.363916 0.000000 C13H11Cl2F4N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343963 0.1646097 0.1268572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1012 RedAO= T EigKep= 1.33D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.43D-07 NBFU= 1008 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1134 1134 1134 1134 1134 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67789696923 -2061.75822068341 -0.080323714186 -2061.75813294072 0.000087742692 -2061.75895697103 -0.000824030310 -2061.75901198225 -0.000055011220 -2061.75901499653 -0.000003014282 -2061.75901560260 -0.000000606067 -2061.75901565226 -0.000000049662 -2061.75901565815 -0.000000005894 -2061.75901565838 -0.000000000223 -2061.75901565829 0.000000000085 -2061.75901565822 0.000000000073 -2061.75901566 12 2.054996500468e+03 -9.590416093983e+03 3.111625894604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35334.100S Thu Aug 26 02:29:15 2021 GINC-DEPAZ09 PAULAPLA 26-Aug-2021 0 Single Point tetraconazole CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7590157 RMSD=4.048e-09 Dipole=0.594877,-0.7566086,-1.3415449 Quadrupole=-2.849719,-2.747568,5.597287,-1.3843826,2.3965515,3.1053394 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8753360531 0.854035425 -2.8542024135 0 -3.3655727525 3.4642373917 1.1641189703 0 4.1020323197 -1.2390665576 0.1203591579 0 2.99387473 -0.2443075334 -1.4772255845 0 4.1572303997 1.1380764422 1.5701260216 0 3.0243839205 2.1338569264 -0.0364024761 0 2.070943453 -0.3775342645 0.5824235224 0 -1.6315596547 -2.797780979 0.0683107018 0 -1.1760906633 -3.5335711306 1.1207177534 0 -3.3119266666 -2.880373714 1.4771299478 0 0.124936093 -1.1626039001 -0.6907610368 0 -0.7616373408 -2.3859368561 -1.0266599225 0 1.2387022202 -1.5460152657 0.2829842552 0 -0.7124370815 0.0152114878 -0.2297105668 0 -1.223898656 0.9634369223 -1.1238308809 0 -1.0711779846 0.1672634707 1.1156093482 0 3.1986937856 -0.2225863289 -0.1139150666 0 -2.0311868545 2.0228293355 -0.7184817164 0 -1.8781013123 1.2089013924 1.5584941396 0 -2.8949871473 -2.4086948835 0.3084145433 0 -2.3457474464 2.1294708538 0.6294167409 0 3.8858741082 1.1096060769 0.2328246913 0 -2.2200849252 -3.5558203541 1.9314061582 0 0.609690602 -0.9026787174 -1.6317032084 0 -1.4082849236 -2.1423469175 -1.8689746109 0 -0.1403689828 -3.2373083358 -1.305276537 0 0.8714050174 -1.8764022952 1.2499772972 0 1.8547300702 -2.3383229548 -0.1422543583 0 -0.7207746451 -0.5510434073 1.8459044634 0 -2.4033989188 2.7399440047 -1.4371511475 0 -2.1376456984 1.2967055026 2.6051556443 0 -3.4596381591 -1.8045296625 -0.3837273735 0 4.8070042882 1.2443214043 -0.334031677 0 -2.1956328042 -4.0807976662 2.8736316953