Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF3 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523555/Gau-15380.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523555/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF3/opt-b3l #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 hexaconazole CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7396 1.7279 1.4107 0.9702 1.3382 1.4439 1.331 1.3094 1.3129 1.3434 1.533 1.5439 1.5373 1.5247 1.0908 1.094 1.0902 1.0853 1.5263 1.0935 1.093 1.3967 1.3946 1.5221 1.0928 1.0943 1.3878 1.3839 1.0793 1.092 1.0907 1.0907 1.3817 1.0809 1.3817 1.0809 1.0784 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.4656 120.5695 109.4222 128.9433 102.6358 102.2103 106.0529 108.0548 110.0116 109.4248 112.0244 111.077 114.0845 109.71 107.0746 109.1709 110.4365 106.0469 110.9476 109.4392 107.6812 108.6732 112.8374 107.1555 113.0241 109.3438 110.2791 108.5861 109.0238 106.3522 125.4729 118.8028 115.7238 114.0694 108.3691 109.5138 108.9444 109.6104 106.0137 122.6798 114.7096 122.6103 123.1254 119.275 117.596 111.1381 112.2737 111.1045 107.5458 107.473 107.067 119.1587 120.139 120.7022 118.8928 119.9848 121.1224 110.6123 123.0328 126.3394 119.372 120.1449 120.4829 115.1003 121.5672 123.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -165.1013 -47.857 73.5606 170.1871 0.9736 -57.7751 62.1361 178.2918 109.1083 -130.9804 -14.8247 -1.4756 179.8714 -169.5184 11.8287 -0.1902 179.4467 1.2521 179.8502 -0.6542 179.7161 -62.5583 174.6066 59.9484 -178.8818 58.2832 -56.3751 57.4765 -65.3585 179.9832 74.4408 -45.9262 -164.6224 -170.5126 69.1204 -49.5758 -46.3146 -166.6816 74.6223 -177.0946 3.1767 65.209 -114.5197 -57.5003 122.771 -179.8328 -58.7535 57.8502 -56.7046 64.3747 -179.0216 59.5181 -179.4026 -62.799 -65.3431 173.1245 57.9062 173.1492 51.6169 -63.6015 57.6731 -63.8593 -179.0776 -0.8056 179.374 178.9305 -0.8899 -179.6211 1.0804 0.6241 -178.6743 -55.2987 65.2081 -174.9213 65.9151 -173.5781 -53.7075 -178.4955 -57.9887 61.8819 -179.3303 0.5395 0.5033 -179.6269 0.0259 -179.9406 179.3354 -0.631 -179.9769 0.2026 0.154 -179.6664 179.7237 -0.4573 -0.3103 179.5088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1902.0655639715 37 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= 558 RedAO= T EigKep= 1.72D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.36D-07 NBFU= 555 Berny optimization. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00310 0.00434 0.00463 0.00529 0.00849 0.01066 0.01437 0.01593 0.01719 0.02068 0.02236 0.02252 0.02285 0.02308 0.02319 0.02332 0.02647 0.02677 0.03392 0.03480 0.03646 0.03891 0.04604 0.04872 0.04877 0.04900 0.05246 0.05435 0.05503 0.05604 0.06394 0.06695 0.07800 0.08292 0.08507 0.08634 0.08897 0.09488 0.12333 0.12353 0.12445 0.12883 0.15721 0.15915 0.15994 0.16000 0.16001 0.16002 0.16012 0.16036 0.16241 0.18404 0.20410 0.21637 0.22075 0.22366 0.22551 0.22646 0.23185 0.23916 0.24788 0.25002 0.25313 0.26552 0.26990 0.29474 0.29812 0.30155 0.30780 0.31198 0.31848 0.32358 0.33888 0.34333 0.34391 0.34467 0.34504 0.34586 0.34623 0.34737 0.34761 0.34878 0.35148 0.35751 0.35871 0.35899 0.36148 0.36187 0.36259 0.40645 0.42225 0.42999 0.44091 0.46173 0.47986 0.48634 0.48914 0.50141 0.51992 0.53797 0.54796 0.59711 0.62599 0.65222 -1.34914769e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34929 3.32981 2.71184 1.83639 2.58122 2.75538 2.53697 2.50004 2.51034 2.56980 2.91163 2.93082 2.92300 2.89451 2.05935 2.06502 2.05957 2.05409 2.90104 2.06921 2.07024 2.65382 2.64722 2.89471 2.07026 2.07310 2.63260 2.62744 2.04151 2.06988 2.06643 2.06760 2.62096 2.04325 2.62029 2.04482 2.03781 2.03862 1.90490 2.11339 1.90656 2.24482 1.79385 1.79435 1.83044 1.88962 1.92154 1.90700 1.99241 1.91872 1.99152 1.92166 1.84358 1.90971 1.92898 1.86342 1.95000 1.89789 1.87107 1.89669 1.94655 1.90057 1.97421 1.90377 1.91411 1.89908 1.90862 1.86053 2.18534 2.07614 2.02103 1.99287 1.89237 1.90378 1.90159 1.91238 1.85583 2.14570 1.99711 2.14037 2.14930 2.07268 2.06119 1.93420 1.95339 1.93722 1.87960 1.88093 1.87548 2.07386 2.10088 2.10844 2.06902 2.10280 2.11137 1.92854 2.14162 2.21297 2.07750 2.09293 2.11276 2.00112 2.12529 2.15675 -2.77325 -0.73887 1.35909 2.97244 0.01910 -1.16200 0.93139 2.98360 1.75147 -2.43832 -0.38611 -0.02668 3.12580 -2.96169 0.19078 -0.00586 3.12826 0.02148 -3.13155 -0.00945 3.13977 -1.22435 2.90373 0.89797 3.03646 0.88135 -1.12441 0.88022 -1.27489 3.00254 1.16721 -0.92689 -3.02218 -3.13175 1.05734 -1.03795 -0.93252 -3.02662 1.16128 3.06675 -0.11612 1.01376 -2.16910 -1.13614 1.96418 3.09951 -1.06771 0.96389 -1.02211 1.09384 3.12544 1.02505 3.14100 -1.11058 -1.15482 3.00500 0.99100 3.00976 0.88640 -1.12760 0.98386 -1.13950 3.12969 -0.04463 3.09882 3.13708 -0.00266 -3.10059 0.04524 0.00354 -3.13381 -0.98094 1.11754 -3.07033 1.13734 -3.04736 -0.95205 -3.12209 -1.02360 1.07171 3.14158 0.00170 -0.00173 3.14158 0.00001 3.13979 3.13738 -0.00602 -3.13691 0.00553 0.00297 -3.13779 3.13774 -0.00470 -0.00203 3.13872 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00006 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00005 0.00008 0.00004 0.00001 0.00006 0.00005 0.00004 0.00008 0.00007 0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00002 0.00008 0.00007 0.00007 0.00008 0.00006 0.00006 0.00008 0.00006 0.00007 0.00007 0.00006 0.00006 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00002 0.00005 0.00002 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00004 3.34930 3.32981 2.71185 1.83639 2.58123 2.75537 2.53697 2.50004 2.51035 2.56980 2.91162 2.93081 2.92299 2.89451 2.05935 2.06502 2.05957 2.05409 2.90104 2.06922 2.07024 2.65382 2.64721 2.89471 2.07026 2.07310 2.63260 2.62744 2.04151 2.06989 2.06643 2.06760 2.62096 2.04325 2.62029 2.04482 2.03781 2.03862 1.90488 2.11338 1.90655 2.24484 1.79386 1.79436 1.83044 1.88964 1.92153 1.90699 1.99240 1.91875 1.99153 1.92166 1.84358 1.90971 1.92898 1.86342 1.94999 1.89789 1.87107 1.89668 1.94656 1.90056 1.97421 1.90377 1.91411 1.89908 1.90863 1.86054 2.18534 2.07613 2.02103 1.99288 1.89237 1.90377 1.90160 1.91237 1.85583 2.14570 1.99711 2.14038 2.14930 2.07268 2.06120 1.93420 1.95339 1.93722 1.87960 1.88093 1.87548 2.07386 2.10088 2.10845 2.06902 2.10280 2.11137 1.92854 2.14162 2.21296 2.07750 2.09292 2.11276 2.00111 2.12529 2.15675 -2.77319 -0.73883 1.35917 2.97248 0.01911 -1.16195 0.93144 2.98364 1.75155 -2.43824 -0.38604 -0.02668 3.12580 -2.96171 0.19077 -0.00588 3.12827 0.02147 -3.13157 -0.00943 3.13976 -1.22434 2.90374 0.89799 3.03646 0.88135 -1.12440 0.88020 -1.27491 3.00252 1.16723 -0.92687 -3.02216 -3.13173 1.05735 -1.03793 -0.93250 -3.02660 1.16130 3.06674 -0.11612 1.01379 -2.16908 -1.13612 1.96420 3.09960 -1.06764 0.96396 -1.02204 1.09391 3.12551 1.02513 3.14107 -1.11051 -1.15475 3.00505 0.99107 3.00984 0.88646 -1.12752 0.98394 -1.13944 3.12976 -0.04457 3.09884 3.13713 -0.00264 -3.10063 0.04519 0.00352 -3.13385 -0.98089 1.11759 -3.07028 1.13740 -3.04730 -0.95199 -3.12203 -1.02355 1.07176 3.14155 0.00167 -0.00172 3.14159 0.00002 3.13977 3.13742 -0.00602 -3.13693 0.00550 0.00294 -3.13781 3.13776 -0.00469 -0.00199 3.13876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000456 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.330846e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7724 1.7621 1.435 0.9718 1.3659 1.4581 1.3425 1.323 1.3284 1.3599 1.5408 1.5509 1.5468 1.5317 1.0898 1.0928 1.0899 1.087 1.5352 1.095 1.0955 1.4043 1.4008 1.5318 1.0955 1.097 1.3931 1.3904 1.0803 1.0953 1.0935 1.0941 1.3869 1.0812 1.3866 1.0821 1.0784 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1425 121.0884 109.2377 128.6186 102.7799 102.8088 104.8767 108.2674 110.0963 109.2631 114.1567 109.9343 114.106 110.1032 105.6293 109.4184 110.5222 106.7663 111.7267 108.7412 107.2042 108.6723 111.5291 108.8945 113.1141 109.0779 109.6703 108.8094 109.356 106.6007 125.2108 118.9538 115.7966 114.183 108.425 109.0784 108.9531 109.5712 106.3314 122.9395 114.426 122.6344 123.146 118.7559 118.0977 110.8214 111.9212 110.9943 107.6931 107.7692 107.457 118.8236 120.3715 120.8049 118.546 120.4814 120.9725 110.4974 122.7056 126.7936 119.0318 119.9158 121.0524 114.6559 121.7701 123.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -158.8954 -42.3344 77.8699 170.3085 1.0943 -66.5779 53.3648 170.9475 100.3521 -139.7052 -22.1225 -1.5285 179.0949 -169.6923 10.9312 -0.3356 179.236 1.2305 -179.4246 -0.5413 179.8958 -70.1499 166.3713 51.4501 173.9762 50.4974 -64.4239 50.4328 -73.046 172.0327 66.8762 -53.1071 -173.1582 -179.4359 60.5809 -59.4703 -53.4293 -173.4125 66.5363 175.7119 -6.6531 58.0844 -124.2805 -65.096 112.5391 177.5891 -61.1755 55.2266 -58.5627 62.6726 179.0748 58.7309 179.9663 -63.6316 -66.1664 172.1736 56.7802 172.4467 50.7868 -64.6067 56.3713 -65.2887 179.3178 -2.5571 177.5492 179.7413 -0.1525 -177.6509 2.5922 0.203 -179.5539 -56.2037 64.0304 -175.917 65.1649 -174.6009 -54.5483 -178.8823 -58.6481 61.4044 179.9991 0.0974 -0.0988 179.9994 0.0004 179.8965 179.7588 -0.3451 -179.7314 0.3167 0.1699 -179.782 179.7793 -0.2692 -0.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475627507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310147 0.000000 4.624741 6.639505 0.000000 3.747544 6.441081 2.980572 0.000000 4.876909 6.586018 2.862907 1.338234 0.000000 4.749337 6.074229 4.779591 2.173859 2.238686 0.000000 3.235190 6.077151 1.410750 2.462199 2.966190 4.362252 0.000000 3.382145 6.830714 2.352961 3.789324 4.434147 5.767475 1.533014 0.000000 3.244715 6.810795 2.392459 1.443910 2.416859 3.574838 1.543886 2.511566 0.000000 4.235426 6.708924 2.918054 5.019338 5.449450 6.843460 2.565674 1.524733 3.902847 0.000000 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4.104078 7.830160 4.172753 4.749149 0.000000 3.942198 1.727881 4.964919 4.891153 5.109205 4.934383 4.349420 5.148559 5.133556 5.151355 2.813927 6.378332 2.388254 2.381617 7.679596 1.381739 1.381733 4.766233 0.000000 5.315056 6.341415 4.050496 2.066884 1.309393 1.343426 4.032633 5.534725 3.445785 6.509335 3.939121 7.944384 4.506224 4.009954 8.487940 5.055873 4.617334 2.067499 5.096613 0.000000 2.655503 6.811231 3.303520 4.011891 4.913693 5.882462 2.160528 1.090790 2.726064 2.146382 2.828900 2.756027 3.032499 4.057590 3.461924 4.314187 5.095860 4.732006 5.190114 5.895796 0.000000 4.189352 7.877092 2.559050 4.054117 4.647075 6.179266 2.128813 1.094005 2.670800 2.164841 3.466119 2.798515 4.229760 4.428006 2.805842 5.557899 5.709855 5.136434 6.176315 5.856471 1.745394 0.000000 4.198240 7.838538 2.523530 2.078735 2.732050 4.209402 2.156353 2.804603 1.090185 4.207977 3.462612 5.224886 4.218507 4.421006 5.299648 5.531936 5.690015 3.242173 6.146872 3.893938 3.165047 2.517719 0.000000 2.598934 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4.622231 1.094336 4.789255 5.451281 2.152299 5.718222 6.287220 7.198554 6.398476 8.191786 2.533777 3.120595 5.427324 5.001261 2.491349 3.052440 1.746910 0.000000 4.958815 6.630551 0.970187 2.557954 2.069561 4.137697 1.948976 3.197741 2.452248 3.859357 2.686488 5.274257 3.998147 2.766196 5.635035 4.995910 4.062853 3.759159 5.010436 3.240086 4.043391 3.370668 2.575342 3.511047 4.141918 3.525068 5.906201 5.823155 0.000000 4.890437 4.813208 2.274304 3.834554 3.458353 4.773075 2.693894 3.737301 3.851980 3.687991 2.140561 5.186540 3.351475 1.079310 6.037333 3.830294 2.112779 4.582203 3.347018 4.084811 4.467157 4.422171 4.433310 4.647092 3.384326 3.353071 5.470066 5.727886 2.269641 0.000000 6.662799 9.441075 4.479502 6.915983 7.209886 8.975773 4.667555 3.473207 5.643074 2.794042 5.646170 2.169774 6.476672 6.128541 1.091980 7.562898 7.257959 8.054777 7.902099 8.450950 4.077745 3.061574 5.405692 5.953817 3.757893 2.571314 2.530301 3.067895 5.394391 5.844159 0.000000 5.746079 9.449951 4.543261 6.316586 6.898525 8.438533 4.293262 2.888252 4.905961 2.885218 5.405078 2.182843 6.000323 6.254408 1.090683 7.216630 7.428306 7.353432 7.846220 8.124499 3.118521 2.274091 4.640749 4.941489 3.883791 3.217196 3.066902 2.506206 5.435693 6.198444 1.760712 0.000000 6.793503 9.999258 5.776747 7.825021 8.357047 9.883217 5.589148 4.133724 6.447452 3.498641 6.440487 2.168397 6.956723 7.119171 1.090714 8.000183 8.139149 8.825626 8.534096 9.557829 4.305939 3.818857 6.298546 6.473566 4.291236 3.755814 2.451495 2.513435 6.725586 7.055334 1.759917 1.754289 0.000000 2.735009 2.840222 5.828801 5.089979 5.793677 5.164227 4.752349 5.253448 5.163981 5.539452 3.414337 6.494118 2.144954 3.832305 7.810210 1.080947 3.381731 4.661743 2.145420 5.780395 4.847972 6.273540 6.244214 4.906133 4.727506 6.202258 6.832714 6.156826 5.988117 4.911224 8.302845 7.821300 8.557848 0.000000 5.575287 2.865174 4.644480 5.347419 5.035616 5.443988 4.664163 5.612441 5.675914 5.360556 3.412193 6.716725 3.839632 2.139735 7.869648 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0.000000 6.513346 9.460664 4.445720 6.958080 7.189898 8.968095 4.685905 3.516088 5.748248 2.813727 5.624454 2.176928 6.393722 6.186830 1.095336 7.492375 7.313557 8.097291 7.889337 8.413301 4.142232 3.115242 5.509801 6.170857 3.773330 2.586196 2.532846 3.077437 5.347447 5.966717 0.000000 5.732469 9.604589 4.436037 6.340573 6.802876 8.485770 4.290141 2.904085 4.969811 2.888869 5.439538 2.189271 6.034859 6.341303 1.093509 7.287386 7.546645 7.461312 7.948196 8.068880 3.178218 2.280447 4.607216 5.184433 3.893970 3.206050 3.076790 2.516174 5.301201 6.287795 1.767361 0.000000 6.639979 10.180012 5.744084 7.869386 8.339992 9.949639 5.607086 4.158989 6.507586 3.517777 6.483111 2.178187 6.940593 7.278523 1.094126 8.032540 8.330699 8.921868 8.657717 9.567318 4.358283 3.839429 6.279707 6.659102 4.312704 3.778959 2.466978 2.520158 6.675583 7.266799 1.768716 1.763721 0.000000 2.758062 2.861982 5.871091 5.339318 6.290541 5.616115 4.771704 5.269124 5.213896 5.386916 3.427794 6.415846 2.152443 3.847853 7.786477 1.081240 3.396142 4.876000 2.151435 6.376781 4.977223 6.322633 6.269674 4.825068 4.493847 5.948010 6.650959 6.189979 6.110936 4.928027 8.197041 7.887042 8.549221 0.000000 5.623974 2.885218 4.686823 5.189935 5.160193 5.056638 4.691597 5.769929 5.584165 5.609975 3.427975 7.042655 3.856056 2.151831 8.076096 3.398088 1.082072 5.108242 2.153562 5.054615 6.289909 6.571934 6.462986 6.037130 5.005113 5.339618 7.141186 7.488276 4.583873 2.448170 7.903541 8.308156 9.041582 4.294881 0.000000 3.583837 5.781494 4.708222 2.128300 3.235497 2.154881 3.787372 4.920481 2.851260 6.063008 3.491665 7.301690 3.340419 4.156497 8.063084 3.907932 4.636189 1.078364 4.509643 3.158054 4.740389 5.446162 3.702245 2.544746 5.878603 6.476249 8.062816 7.178625 4.406541 4.726183 8.381713 7.622181 9.018557 4.315755 5.448364 0.000000 6.967271 7.207209 4.639329 3.141431 2.101640 2.153036 4.996597 6.486768 4.480330 7.414056 5.038335 8.853790 5.898268 4.668014 9.224404 6.373600 5.235881 3.143443 6.061764 1.078790 6.986723 6.632459 4.781745 5.200863 7.506125 7.185847 9.533347 9.224617 3.704650 4.319991 9.043349 8.827526 10.310602 7.221323 5.351676 4.171698 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085646 0.2308299 0.1674336 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1875.9761287240 37 37 37 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 -0.0463219866 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 578 A 558 A 558 890 578 82 82 1875.0388651803 37 37 37 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 -0.0468443777 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 578 A 558 A 558 890 578 82 82 1875.1150166226 37 37 37 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 -0.0463911387 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 578 A 558 A 558 890 578 82 82 1879.5435620382 37 37 37 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 -0.0469632128 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 578 A 558 A 558 890 578 82 82 1875.2037269782 37 37 37 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 -0.0464833618 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 578 A 558 A 558 890 578 82 82 1876.7738578391 37 37 37 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 -0.0466311908 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 578 A 558 A 558 890 578 82 82 1880.1031374905 37 37 37 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 -0.0470491068 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 578 A 558 A 558 890 578 82 82 1878.8930712118 37 37 37 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 -0.0468322538 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 578 A 558 A 558 890 578 82 82 1879.3259377415 37 37 37 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 -0.0469192775 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 578 A 558 A 558 890 578 82 82 1879.2702112794 37 37 37 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 -0.0469371456 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 578 A 558 A 558 890 578 82 82 1879.1399181746 37 37 37 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 -0.0469279727 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 578 A 558 A 558 890 578 82 82 1878.8371525371 37 37 37 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 -0.0469116477 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 578 A 558 A 558 890 578 82 82 1878.9082438075 37 37 37 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 -0.0469271953 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 578 A 558 A 558 890 578 82 82 1878.9574281835 37 37 37 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 -0.0469314305 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 578 A 558 A 558 890 578 82 82 1879.0003871937 37 37 37 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 -0.0469339078 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 578 A 558 A 558 890 578 82 82 1878.9911071504 37 37 37 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 -0.0469345522 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.10D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36469262303 -1703.58198689957 -0.217294276539 -1703.88918530614 -0.307198406575 -1703.90155861368 -0.012373307534 -1703.91417763960 -0.012619025919 -1703.91458950804 -0.000411868446 -1703.91463770370 -0.000048195654 -1703.91464035599 -0.000002652289 -1703.91464060503 -0.000000249046 -1703.91464064501 -0.000000039980 -1703.91464064697 -0.000000001958 -1703.91464064742 -0.000000000453 -1703.91464064745 -0.000000000025 -1703.91464064733 0.000000000118 -1703.91464064728 0.000000000052 -1703.91464065 15 1.698971041652e+03 -7.813910637683e+03 2.509000911112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 1.13508237e+00 1.69011248e-02 6.27492002e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004329904 -0.002934522 -0.013695050 -0.010658976 0.010935833 -0.000055474 0.004592936 -0.004265789 0.013267305 0.008450344 -0.000544276 -0.008821463 0.007011374 -0.003498375 0.017491513 -0.015229076 0.000094858 -0.002722216 0.000918754 0.003235844 -0.011226326 0.003389128 -0.001787596 -0.003149509 0.006869328 -0.003237602 -0.005070050 -0.001291911 0.002551428 0.001318158 0.000021588 0.000448743 0.001881845 0.000877237 0.002660680 -0.000761911 -0.002029582 0.001726826 0.004525638 0.000615300 -0.000412835 0.004503388 0.003371484 -0.002083795 -0.000165691 -0.001745748 0.002254644 -0.004067043 -0.000946644 0.000941534 0.005139601 0.001493320 0.002584122 -0.017206992 0.005508354 -0.005760227 -0.000151043 -0.011676183 -0.003207864 0.013354443 -0.000641727 0.000396634 -0.000108972 -0.000926805 -0.000561430 0.001254638 0.000136961 0.000301631 0.001962327 -0.000488802 0.001109718 0.000040042 -0.001369863 0.000396791 -0.000305165 -0.000191267 -0.001023880 0.001265508 0.000554117 0.001692812 0.000963952 -0.000539042 0.000008701 -0.001889876 -0.001674753 -0.001050754 0.000860736 0.000611108 -0.001236050 0.000062185 -0.000189542 -0.000369177 0.002346113 -0.000778713 -0.001596668 -0.000945881 0.002124371 0.001068918 -0.000752923 -0.000168955 0.000206900 -0.000419655 -0.000831858 0.000831106 0.000592764 0.000766064 0.000278659 0.000152547 -0.000262223 -0.000155541 0.000532537 0.017491513 0.004788002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91869223990 -1703.91869457249 -0.000002332585 -1703.91869457942 -0.000000006930 -1703.91869460038 -0.000000020967 -1703.91869460124 -0.000000000853 -1703.91869460155 -0.000000000316 -1703.91869460173 -0.000000000172 -1703.91869460141 0.000000000315 -1703.91869460178 -0.000000000373 -1703.91869460 9 1.698338915810e+03 -7.767006689236e+03 2.485798363997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT182521.500S Tue Jul 13 10:20:50 2021 9.54613361e-01 -1.04820146e-01 7.27818805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9186946 5.604E-9 3.428E-6 -6.9767738,-1.487602,8.4643758,-1.9287725,-4.8251928,3.2370045 C01 [X(C14H17Cl2N3O1)] 0.9212422 -0.174028 -0.7569817 -0.000001338 -0.000002247 -0.000000714 -0.000004987 -0.000004763 -0.000002270 0.000003775 0.000008221 0.000004053 0.000010119 0.000002259 -0.000008181 0.000005707 0.000002097 0.000000794 -0.000001207 -0.000005231 0.000002746 -0.000004243 -0.000003518 -0.000003484 0.000001802 0.000002068 0.000003194 0.000002345 -0.000003352 0.000002688 -0.000001086 0.000003190 -0.000000056 0.000001337 0.000000144 0.000002295 -0.000002274 0.000003751 0.000002029 -0.000001481 0.000000715 -0.000001291 0.000000340 -0.000002577 0.000000697 -0.000000172 0.000007300 0.000001420 -0.000002853 -0.000004391 -0.000001081 -0.000001397 -0.000001353 -0.000003001 0.000005620 -0.000002657 -0.000004358 -0.000004426 -0.000004331 -0.000001462 -0.000000677 -0.000010188 0.000002878 0.000000498 0.000001733 0.000000820 0.000000957 0.000003108 0.000000956 0.000004555 0.000000137 0.000000495 0.000003061 -0.000001324 -0.000000044 -0.000002750 0.000002105 -0.000000659 -0.000002461 0.000003341 0.000001409 -0.000003595 0.000005200 0.000000331 -0.000001962 0.000004619 0.000000298 -0.000000244 -0.000003897 -0.000000410 -0.000001674 -0.000003124 -0.000001083 -0.000000728 0.000006172 0.000001826 0.000001071 0.000006181 0.000001213 -0.000000466 0.000007794 0.000002010 -0.000002870 -0.000004228 -0.000001853 -0.000004749 -0.000004104 -0.000001264 0.000003031 -0.000004601 -0.000000612 0.000003423 -0.000004249 -0.000000326 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF3 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7724 1.7621 1.435 0.9718 1.3659 1.4581 1.3425 1.323 1.3284 1.3599 1.5408 1.5509 1.5468 1.5317 1.0898 1.0928 1.0899 1.087 1.5352 1.095 1.0955 1.4043 1.4008 1.5318 1.0955 1.097 1.3931 1.3904 1.0803 1.0953 1.0935 1.0941 1.3869 1.0812 1.3866 1.0821 1.0784 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1425 121.0884 109.2377 128.6186 102.7799 102.8088 104.8767 108.2674 110.0963 109.2631 114.1567 109.9343 114.106 110.1032 105.6293 109.4184 110.5222 106.7663 111.7267 108.7412 107.2042 108.6723 111.5291 108.8945 113.1141 109.0779 109.6703 108.8094 109.356 106.6007 125.2108 118.9538 115.7966 114.183 108.425 109.0784 108.9531 109.5712 106.3314 122.9395 114.426 122.6344 123.146 118.7559 118.0977 110.8214 111.9212 110.9943 107.6931 107.7692 107.457 118.8236 120.3715 120.8049 118.546 120.4814 120.9725 110.4974 122.7056 126.7936 119.0318 119.9158 121.0524 114.6559 121.7701 123.5725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -158.8954 -42.3344 77.8699 170.3085 1.0943 -66.5779 53.3648 170.9475 100.3521 -139.7052 -22.1225 -1.5285 179.0949 -169.6923 10.9312 -0.3356 179.236 1.2305 -179.4246 -0.5413 179.8958 -70.1499 166.3713 51.4501 173.9762 50.4974 -64.4239 50.4328 -73.046 172.0327 66.8762 -53.1071 -173.1582 -179.4359 60.5809 -59.4703 -53.4293 -173.4125 66.5363 175.7119 -6.6531 58.0844 -124.2805 -65.096 112.5391 177.5891 -61.1755 55.2266 -58.5627 62.6726 179.0748 58.7309 179.9663 -63.6316 -66.1664 172.1736 56.7802 172.4467 50.7868 -64.6067 56.3713 -65.2887 179.3178 -2.5571 177.5492 179.7413 -0.1525 -177.6509 2.5922 0.203 -179.5539 -56.2037 64.0304 -175.917 65.1649 -174.6009 -54.5483 -178.8823 -58.6481 61.4044 179.9991 0.0974 -0.0988 179.9994 0.0004 179.8965 179.7588 -0.3451 -179.7314 0.3167 0.1699 -179.782 179.7793 -0.2692 -0.1162 179.8353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00211 0.00306 0.00370 0.00454 0.00751 0.00908 0.01031 0.01158 0.01396 0.01714 0.01810 0.02071 0.02412 0.02481 0.02552 0.02671 0.02952 0.03415 0.03694 0.03752 0.03777 0.03863 0.03881 0.04081 0.04148 0.04298 0.04500 0.04593 0.05125 0.05694 0.06840 0.07113 0.07235 0.07260 0.07535 0.07745 0.08285 0.08529 0.10236 0.10995 0.11241 0.11315 0.11887 0.11935 0.12034 0.12334 0.12802 0.13286 0.13900 0.14686 0.15354 0.15703 0.17282 0.17965 0.18329 0.18784 0.19468 0.20164 0.20587 0.22055 0.22095 0.22406 0.22717 0.23676 0.25155 0.25520 0.26261 0.26578 0.27031 0.28090 0.28846 0.30301 0.30473 0.32073 0.32173 0.32465 0.32816 0.33024 0.33179 0.33488 0.34043 0.34142 0.34261 0.34384 0.34798 0.35384 0.36177 0.36238 0.36460 0.36776 0.37274 0.37521 0.39424 0.40092 0.40932 0.43022 0.44507 0.46209 0.46482 0.48552 0.49851 0.50438 0.55788 0.63452 Angle between quadratic step and forces= 72.61 degrees. 1 2 0.00013866 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34929 3.32981 2.71184 1.83639 2.58122 2.75538 2.53697 2.50004 2.51034 2.56980 2.91163 2.93082 2.92300 2.89451 2.05935 2.06502 2.05957 2.05409 2.90104 2.06921 2.07024 2.65382 2.64722 2.89471 2.07026 2.07310 2.63260 2.62744 2.04151 2.06988 2.06643 2.06760 2.62096 2.04325 2.62029 2.04482 2.03781 2.03862 1.90490 2.11339 1.90656 2.24482 1.79385 1.79435 1.83044 1.88962 1.92154 1.90700 1.99241 1.91872 1.99152 1.92166 1.84358 1.90971 1.92898 1.86342 1.95000 1.89789 1.87107 1.89669 1.94655 1.90057 1.97421 1.90377 1.91411 1.89908 1.90862 1.86053 2.18534 2.07614 2.02103 1.99287 1.89237 1.90378 1.90159 1.91238 1.85583 2.14570 1.99711 2.14037 2.14930 2.07268 2.06119 1.93420 1.95339 1.93722 1.87960 1.88093 1.87548 2.07386 2.10088 2.10844 2.06902 2.10280 2.11137 1.92854 2.14162 2.21297 2.07750 2.09293 2.11276 2.00112 2.12529 2.15675 -2.77325 -0.73887 1.35909 2.97244 0.01910 -1.16200 0.93139 2.98360 1.75147 -2.43832 -0.38611 -0.02668 3.12580 -2.96169 0.19078 -0.00586 3.12826 0.02148 -3.13155 -0.00945 3.13977 -1.22435 2.90373 0.89797 3.03646 0.88135 -1.12441 0.88022 -1.27489 3.00254 1.16721 -0.92689 -3.02218 -3.13175 1.05734 -1.03795 -0.93252 -3.02662 1.16128 3.06675 -0.11612 1.01376 -2.16910 -1.13614 1.96418 3.09951 -1.06771 0.96389 -1.02211 1.09384 3.12544 1.02505 3.14100 -1.11058 -1.15482 3.00500 0.99100 3.00976 0.88640 -1.12760 0.98386 -1.13950 3.12969 -0.04463 3.09882 3.13708 -0.00266 -3.10059 0.04524 0.00354 -3.13381 -0.98094 1.11754 -3.07033 1.13734 -3.04736 -0.95205 -3.12209 -1.02360 1.07171 3.14158 0.00170 -0.00173 3.14158 0.00001 3.13979 3.13738 -0.00602 -3.13691 0.00553 0.00297 -3.13779 3.13774 -0.00470 -0.00203 3.13872 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00017 0.00016 0.00020 0.00007 0.00002 0.00006 0.00006 0.00005 0.00011 0.00011 0.00011 -0.00001 -0.00000 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00005 0.00006 0.00003 0.00004 0.00005 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00004 0.00012 0.00010 0.00010 0.00011 0.00009 0.00009 0.00010 0.00009 0.00009 0.00011 0.00009 0.00010 0.00012 0.00010 0.00012 0.00012 0.00010 0.00011 0.00008 0.00005 0.00006 0.00003 -0.00006 -0.00008 -0.00004 -0.00006 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00011 0.00011 0.00010 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00006 0.00005 3.34930 3.32981 2.71185 1.83640 2.58123 2.75536 2.53697 2.50004 2.51035 2.56980 2.91163 2.93081 2.92299 2.89451 2.05935 2.06502 2.05957 2.05409 2.90104 2.06922 2.07024 2.65383 2.64721 2.89471 2.07026 2.07311 2.63260 2.62744 2.04151 2.06989 2.06643 2.06760 2.62096 2.04325 2.62029 2.04482 2.03781 2.03862 1.90487 2.11336 1.90655 2.24486 1.79386 1.79436 1.83045 1.88964 1.92152 1.90699 1.99240 1.91875 1.99154 1.92165 1.84358 1.90971 1.92898 1.86342 1.94999 1.89790 1.87107 1.89669 1.94655 1.90056 1.97421 1.90377 1.91411 1.89907 1.90864 1.86054 2.18535 2.07613 2.02103 1.99288 1.89237 1.90377 1.90160 1.91237 1.85583 2.14570 1.99711 2.14038 2.14930 2.07267 2.06121 1.93421 1.95339 1.93722 1.87960 1.88093 1.87548 2.07386 2.10088 2.10845 2.06902 2.10280 2.11136 1.92854 2.14162 2.21297 2.07750 2.09293 2.11276 2.00111 2.12530 2.15675 -2.77308 -0.73871 1.35928 2.97251 0.01912 -1.16195 0.93145 2.98365 1.75158 -2.43821 -0.38600 -0.02668 3.12579 -2.96174 0.19074 -0.00588 3.12827 0.02147 -3.13156 -0.00943 3.13976 -1.22430 2.90378 0.89803 3.03649 0.88139 -1.12436 0.88023 -1.27487 3.00256 1.16723 -0.92688 -3.02216 -3.13173 1.05735 -1.03793 -0.93250 -3.02661 1.16130 3.06674 -0.11611 1.01378 -2.16907 -1.13612 1.96421 3.09963 -1.06762 0.96399 -1.02201 1.09393 3.12554 1.02515 3.14109 -1.11049 -1.15471 3.00509 0.99110 3.00988 0.88650 -1.12748 0.98398 -1.13940 3.12980 -0.04455 3.09887 3.13714 -0.00263 -3.10065 0.04516 0.00350 -3.13387 -0.98084 1.11765 -3.07023 1.13746 -3.04725 -0.95194 -3.12198 -1.02349 1.07181 3.14156 0.00167 -0.00172 3.14158 0.00002 3.13977 3.13742 -0.00601 -3.13694 0.00550 0.00293 -3.13782 3.13777 -0.00468 -0.00197 3.13877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000801 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.005297e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7724 1.7621 1.435 0.9718 1.3659 1.4581 1.3425 1.323 1.3284 1.3599 1.5408 1.5509 1.5468 1.5317 1.0898 1.0928 1.0899 1.087 1.5352 1.095 1.0955 1.4043 1.4008 1.5318 1.0955 1.097 1.3931 1.3904 1.0803 1.0953 1.0935 1.0941 1.3869 1.0812 1.3866 1.0821 1.0784 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1425 121.0884 109.2377 128.6186 102.7799 102.8088 104.8767 108.2674 110.0963 109.2631 114.1567 109.9343 114.106 110.1032 105.6293 109.4184 110.5222 106.7663 111.7267 108.7412 107.2042 108.6723 111.5291 108.8945 113.1141 109.0779 109.6703 108.8094 109.356 106.6007 125.2108 118.9538 115.7966 114.183 108.425 109.0784 108.9531 109.5712 106.3314 122.9395 114.426 122.6344 123.146 118.7559 118.0977 110.8214 111.9212 110.9943 107.6931 107.7692 107.457 118.8236 120.3715 120.8049 118.546 120.4814 120.9725 110.4974 122.7056 126.7936 119.0318 119.9158 121.0524 114.6559 121.7701 123.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -158.8954 -42.3344 77.8699 170.3085 1.0943 -66.5779 53.3648 170.9475 100.3521 -139.7052 -22.1225 -1.5285 179.0949 -169.6923 10.9312 -0.3356 179.236 1.2305 -179.4246 -0.5413 179.8958 -70.1499 166.3713 51.4501 173.9762 50.4974 -64.4239 50.4328 -73.046 172.0327 66.8762 -53.1071 -173.1582 -179.4359 60.5809 -59.4703 -53.4293 -173.4125 66.5363 175.7119 -6.6531 58.0844 -124.2805 -65.096 112.5391 177.5891 -61.1755 55.2266 -58.5627 62.6726 179.0748 58.7309 179.9663 -63.6316 -66.1664 172.1736 56.7802 172.4467 50.7868 -64.6067 56.3713 -65.2887 179.3178 -2.5571 177.5492 179.7413 -0.1525 -177.6509 2.5922 0.203 -179.5539 -56.2037 64.0304 -175.917 65.1649 -174.6009 -54.5483 -178.8823 -58.6481 61.4044 179.9991 0.0974 -0.0988 179.9994 0.0004 179.8965 179.7588 -0.3451 -179.7314 0.3167 0.1699 -179.782 179.7793 -0.2692 -0.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 578 A 558 A 558 890 578 82 82 1878.9911071504 37 37 37 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 -0.0469345522 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.366792 0.000000 4.680249 6.708197 0.000000 4.159603 6.501851 2.948902 0.000000 5.384300 6.961779 2.891203 1.365925 0.000000 5.376797 6.120597 4.677996 2.194535 2.258436 0.000000 3.268165 6.125631 1.435045 2.491104 3.098096 4.381708 0.000000 3.299746 6.956400 2.359800 3.826886 4.505696 5.835321 1.540767 0.000000 3.410240 6.799526 2.420738 1.458085 2.459382 3.608524 1.550921 2.521114 0.000000 3.929150 6.791803 2.997771 5.061967 5.594126 6.884685 2.578346 1.531709 3.916819 0.000000 2.796479 4.581316 2.444846 2.907957 3.569598 4.142346 1.546783 2.591738 2.536473 3.044533 0.000000 4.750284 8.011995 4.349224 6.366507 6.952850 8.293220 3.946796 2.559107 5.077669 1.535164 4.507370 0.000000 1.772370 4.014190 3.786408 3.599738 4.549992 4.549008 2.621002 3.241879 3.218418 3.622880 1.404342 4.863007 0.000000 4.052400 4.017302 2.724839 3.478016 3.681349 4.170206 2.540242 3.684262 3.547005 3.805146 1.400846 5.321287 2.376294 0.000000 5.898502 9.344717 4.649996 6.836040 7.268855 8.902083 4.556762 3.160039 5.508414 2.574848 5.483504 1.531813 6.052672 6.260055 0.000000 2.669100 2.720384 4.889314 4.574794 5.411615 4.957366 3.901681 4.563888 4.486201 4.688391 2.454186 5.883459 1.393112 2.766637 7.188813 0.000000 4.542158 2.732134 4.108901 4.478005 4.692301 4.606943 3.847466 4.893272 4.731025 4.833655 2.454679 6.273992 2.774026 1.390382 7.366883 2.414599 0.000000 4.173553 5.965448 4.087970 1.342508 2.208276 1.328413 3.457837 4.787600 2.524244 5.937435 3.328844 7.266021 3.605353 3.779412 7.909837 4.258071 4.409168 0.000000 3.976517 1.762058 4.999849 4.931039 5.454676 4.970237 4.363828 5.234366 5.096742 5.193389 2.819297 6.506915 2.393209 2.387127 7.766416 1.386950 1.386600 4.606791 0.000000 5.938441 6.708765 4.015464 2.101297 1.322962 1.359880 4.132738 5.620729 3.494992 6.636388 4.192599 8.058518 4.979773 4.054883 8.491473 5.556116 4.730797 2.101177 5.430220 0.000000 2.614201 7.053771 3.308361 4.056172 4.991100 6.027442 2.171584 1.089762 2.678609 2.154905 2.948013 2.787376 3.133877 4.243759 3.520488 4.464357 5.315309 4.837922 5.386715 6.030223 0.000000 4.218201 7.967615 2.463281 4.067359 4.583417 6.205456 2.115493 1.092762 2.725494 2.171135 3.483237 2.806848 4.258683 4.464226 2.832164 5.603977 5.763836 5.202610 6.226134 5.822770 1.751787 0.000000 4.270066 7.854385 2.598980 2.082067 2.703831 4.243626 2.162292 2.739627 1.089877 4.204901 3.472004 5.184224 4.242761 4.402607 5.306993 5.546568 5.670984 3.289233 6.135859 3.899440 2.970807 2.490979 0.000000 2.708039 6.794990 3.372510 2.060360 3.319649 3.925299 2.196399 2.772392 1.086975 4.182389 2.846468 5.189993 3.034572 4.062337 5.745932 4.292500 5.082884 2.647969 5.157475 4.149955 2.480741 3.115737 1.771046 0.000000 3.451876 5.870563 3.459337 5.200324 5.824138 6.796167 2.826715 2.154417 4.199236 1.094981 2.700670 2.153992 2.985289 3.403912 3.496788 3.848957 4.188788 5.862961 4.363161 6.709497 2.494355 3.066195 4.727543 4.336779 0.000000 4.791756 6.931082 2.662086 5.223560 5.490200 6.966296 2.790504 2.162400 4.245633 1.095523 3.274989 2.161417 4.151509 3.664984 2.792983 5.123860 4.732573 6.181313 5.356119 6.533950 3.059554 2.527529 4.460670 4.747147 1.756301 0.000000 5.356429 8.028345 5.032324 7.194050 7.730904 9.009198 4.721954 3.482805 5.984092 2.149432 5.035118 1.095537 5.326290 5.665943 2.153314 6.154942 6.456574 8.034667 6.665435 8.779278 3.738826 3.824627 6.170887 6.111954 2.405269 2.507647 0.000000 4.302930 8.113117 4.925739 6.501267 7.271989 8.427961 4.229455 2.772067 5.148829 2.158977 4.725908 1.097039 4.798301 5.731411 2.162354 5.817854 6.620914 7.296126 6.643732 8.346803 2.552344 3.106680 5.296616 5.030387 2.505127 3.062623 1.754877 0.000000 5.103460 6.743030 0.971773 2.487858 2.065603 3.988595 1.979467 3.198508 2.455562 3.946166 2.759435 5.315421 4.104696 2.796376 5.583116 5.106573 4.111322 3.613965 5.090687 3.159739 4.037851 3.256601 2.631866 3.506117 4.317633 3.600404 5.997076 5.856030 0.000000 4.931592 4.856893 2.289069 3.596745 3.417688 4.339044 2.700609 3.877313 3.734686 3.974680 2.141391 5.489433 3.361565 1.080320 6.215423 3.846792 2.124882 4.129362 3.358000 3.879745 4.644825 4.447023 4.391860 4.481200 3.813165 3.556788 5.838483 6.063006 2.222047 0.000000 6.513346 9.460664 4.445720 6.958080 7.189898 8.968095 4.685905 3.516088 5.748248 2.813727 5.624454 2.176928 6.393722 6.186830 1.095336 7.492375 7.313557 8.097291 7.889337 8.413301 4.142232 3.115242 5.509801 6.170857 3.773330 2.586196 2.532846 3.077437 5.347447 5.966717 0.000000 5.732469 9.604589 4.436037 6.340573 6.802876 8.485770 4.290141 2.904085 4.969811 2.888869 5.439538 2.189271 6.034859 6.341303 1.093509 7.287386 7.546645 7.461312 7.948196 8.068880 3.178218 2.280447 4.607216 5.184433 3.893970 3.206050 3.076790 2.516174 5.301201 6.287795 1.767361 0.000000 6.639979 10.180012 5.744084 7.869386 8.339992 9.949639 5.607086 4.158989 6.507586 3.517777 6.483111 2.178187 6.940593 7.278523 1.094126 8.032540 8.330699 8.921868 8.657717 9.567318 4.358283 3.839429 6.279707 6.659102 4.312704 3.778959 2.466978 2.520158 6.675583 7.266799 1.768716 1.763721 0.000000 2.758062 2.861982 5.871091 5.339318 6.290541 5.616115 4.771704 5.269124 5.213896 5.386916 3.427794 6.415846 2.152443 3.847853 7.786477 1.081240 3.396142 4.876000 2.151435 6.376781 4.977223 6.322633 6.269674 4.825068 4.493847 5.948010 6.650959 6.189979 6.110936 4.928027 8.197041 7.887042 8.549221 0.000000 5.623974 2.885218 4.686823 5.189935 5.160193 5.056638 4.691597 5.769929 5.584165 5.609975 3.427975 7.042655 3.856056 2.151831 8.076096 3.398088 1.082072 5.108242 2.153562 5.054615 6.289909 6.571934 6.462986 6.037130 5.005113 5.339618 7.141186 7.488276 4.583873 2.448170 7.903541 8.308156 9.041582 4.294881 0.000000 3.583837 5.781494 4.708222 2.128300 3.235497 2.154881 3.787372 4.920481 2.851260 6.063008 3.491665 7.301690 3.340419 4.156497 8.063084 3.907932 4.636189 1.078364 4.509643 3.158054 4.740389 5.446162 3.702245 2.544746 5.878603 6.476249 8.062816 7.178625 4.406541 4.726183 8.381713 7.622181 9.018557 4.315755 5.448364 0.000000 6.967271 7.207209 4.639329 3.141431 2.101640 2.153036 4.996597 6.486768 4.480330 7.414056 5.038335 8.853790 5.898268 4.668014 9.224404 6.373600 5.235881 3.143443 6.061764 1.078790 6.986723 6.632459 4.781745 5.200863 7.506125 7.185847 9.533347 9.224617 3.704650 4.319991 9.043349 8.827526 10.310602 7.221323 5.351676 4.171698 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085646 0.2308299 0.1674336 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.10D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91869460176 -1703.91869460164 0.000000000123 -1703.91869460 2 1.698338916168e+03 -7.767006690674e+03 2.485798365078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.16D+02 5.85D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 4.75D+01 1.42D+00. 111 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 3.28D-01 3.66D-02. 111 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 2.11D-03 3.02D-03. 111 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 6.41D-06 2.02D-04. 99 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 1.38D-08 1.01D-05. 44 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 2.10D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 2.40D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 701 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.090 29.173 267.089 18.481 -25.465 298.974 341.481 34.992 274.613 20.749 -32.558 329.114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104889.900S Tue Jul 13 12:20:40 2021 9.54613366e-01 -1.04820150e-01 7.27818702e-01 3.28090188e+02 2.91730299e+01 2.67088522e+02 1.84814535e+01 -2.54645573e+01 2.98974106e+02 -0.0017 -0.0015 -0.0005 1.3239 9.6782 11.4181 27.8531 32.4295 46.5952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7202 32.4112 46.4987 48.8321 65.8909 88.0690 113.9285 121.9717 147.0044 169.9931 175.0439 194.8615 216.1658 229.8599 279.7120 296.8449 312.0934 341.1565 347.7672 375.5103 401.0699 408.3251 425.0865 464.8601 483.9665 530.5263 559.3836 568.1927 626.2262 637.9375 668.3088 685.9507 690.0495 732.8316 757.3154 772.1754 798.4873 803.4843 839.7193 873.3496 884.2808 894.5584 897.8108 912.2088 927.6308 950.9991 979.0608 986.5013 1011.5085 1036.3059 1046.0180 1059.8771 1072.1555 1088.6036 1120.6602 1132.6164 1136.2441 1151.2691 1170.1828 1195.0075 1210.7345 1239.3837 1259.4031 1287.1155 1292.5769 1296.4203 1300.4752 1326.6047 1334.0121 1350.1130 1370.8116 1373.7855 1385.5626 1397.6507 1404.5023 1410.6001 1416.7131 1471.1450 1475.5193 1478.8385 1485.0738 1486.6216 1492.5599 1493.5198 1494.3569 1539.1654 1588.7750 1618.5789 3005.8193 3016.0396 3018.5970 3039.9624 3053.6401 3062.8258 3075.1024 3084.8635 3099.9772 3116.8600 3169.8843 3205.2327 3215.0491 3223.6969 3263.7427 3272.5489 3650.6535 10.4884 3.0586 4.3739 4.6843 4.8091 4.7199 5.9892 2.1813 4.2905 6.8149 6.9345 9.4093 1.9357 5.1784 2.1021 2.6624 6.1636 5.4813 6.4201 3.4654 8.5102 2.5479 2.3789 2.9768 3.6040 3.7215 3.0805 1.4687 3.7621 3.4199 3.4279 5.7509 4.1656 3.6809 1.6971 2.0013 6.3460 1.4457 1.4896 3.0375 1.4480 1.4345 2.2398 1.4176 6.9631 1.6521 1.6635 1.5777 3.6165 4.6069 2.2899 2.9518 2.9857 3.0742 3.0049 1.9664 2.1029 1.9841 1.6967 1.8200 1.9558 1.9014 1.5917 1.7304 2.0264 1.6054 3.0955 1.9974 1.2467 1.5239 1.3170 1.3439 1.9109 2.0287 1.3504 1.4981 1.5879 1.0613 1.0759 1.2585 1.1800 2.0760 1.8556 1.0883 1.2342 3.3997 7.2552 6.3728 1.0618 1.0381 1.0637 1.0936 1.0974 1.0715 1.1012 1.1005 1.0639 1.0973 1.1035 1.0912 1.0934 1.0926 1.0964 1.0994 1.0677 0.0047 0.0019 0.0056 0.0066 0.0123 0.0216 0.0458 0.0191 0.0546 0.1160 0.1252 0.2105 0.0533 0.1612 0.0969 0.1382 0.3537 0.3759 0.4575 0.2879 0.8065 0.2503 0.2533 0.3790 0.4974 0.6171 0.5679 0.2794 0.8693 0.8200 0.9021 1.5943 1.1687 1.1647 0.5735 0.7031 2.3839 0.5499 0.6188 1.3650 0.6671 0.6764 1.0637 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-0.000004601 -0.000000613 0.000003422 -0.000004250 -0.000000324 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF3/opt- #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 hexaconazole CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 578 A 558 A 558 890 578 82 82 1878.9911071504 37 37 37 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 -0.0469345522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366792 0.000000 4.680249 6.708197 0.000000 4.159603 6.501851 2.948902 0.000000 5.384300 6.961779 2.891203 1.365925 0.000000 5.376797 6.120597 4.677996 2.194535 2.258436 0.000000 3.268165 6.125631 1.435045 2.491104 3.098096 4.381708 0.000000 3.299746 6.956400 2.359800 3.826886 4.505696 5.835321 1.540767 0.000000 3.410240 6.799526 2.420738 1.458085 2.459382 3.608524 1.550921 2.521114 0.000000 3.929150 6.791803 2.997771 5.061967 5.594126 6.884685 2.578346 1.531709 3.916819 0.000000 2.796479 4.581316 2.444846 2.907957 3.569598 4.142346 1.546783 2.591738 2.536473 3.044533 0.000000 4.750284 8.011995 4.349224 6.366507 6.952850 8.293220 3.946796 2.559107 5.077669 1.535164 4.507370 0.000000 1.772370 4.014190 3.786408 3.599738 4.549992 4.549008 2.621002 3.241879 3.218418 3.622880 1.404342 4.863007 0.000000 4.052400 4.017302 2.724839 3.478016 3.681349 4.170206 2.540242 3.684262 3.547005 3.805146 1.400846 5.321287 2.376294 0.000000 5.898502 9.344717 4.649996 6.836040 7.268855 8.902083 4.556762 3.160039 5.508414 2.574848 5.483504 1.531813 6.052672 6.260055 0.000000 2.669100 2.720384 4.889314 4.574794 5.411615 4.957366 3.901681 4.563888 4.486201 4.688391 2.454186 5.883459 1.393112 2.766637 7.188813 0.000000 4.542158 2.732134 4.108901 4.478005 4.692301 4.606943 3.847466 4.893272 4.731025 4.833655 2.454679 6.273992 2.774026 1.390382 7.366883 2.414599 0.000000 4.173553 5.965448 4.087970 1.342508 2.208276 1.328413 3.457837 4.787600 2.524244 5.937435 3.328844 7.266021 3.605353 3.779412 7.909837 4.258071 4.409168 0.000000 3.976517 1.762058 4.999849 4.931039 5.454676 4.970237 4.363828 5.234366 5.096742 5.193389 2.819297 6.506915 2.393209 2.387127 7.766416 1.386950 1.386600 4.606791 0.000000 5.938441 6.708765 4.015464 2.101297 1.322962 1.359880 4.132738 5.620729 3.494992 6.636388 4.192599 8.058518 4.979773 4.054883 8.491473 5.556116 4.730797 2.101177 5.430220 0.000000 2.614201 7.053771 3.308361 4.056172 4.991100 6.027442 2.171584 1.089762 2.678609 2.154905 2.948013 2.787376 3.133877 4.243759 3.520488 4.464357 5.315309 4.837922 5.386715 6.030223 0.000000 4.218201 7.967615 2.463281 4.067359 4.583417 6.205456 2.115493 1.092762 2.725494 2.171135 3.483237 2.806848 4.258683 4.464226 2.832164 5.603977 5.763836 5.202610 6.226134 5.822770 1.751787 0.000000 4.270066 7.854385 2.598980 2.082067 2.703831 4.243626 2.162292 2.739627 1.089877 4.204901 3.472004 5.184224 4.242761 4.402607 5.306993 5.546568 5.670984 3.289233 6.135859 3.899440 2.970807 2.490979 0.000000 2.708039 6.794990 3.372510 2.060360 3.319649 3.925299 2.196399 2.772392 1.086975 4.182389 2.846468 5.189993 3.034572 4.062337 5.745932 4.292500 5.082884 2.647969 5.157475 4.149955 2.480741 3.115737 1.771046 0.000000 3.451876 5.870563 3.459337 5.200324 5.824138 6.796167 2.826715 2.154417 4.199236 1.094981 2.700670 2.153992 2.985289 3.403912 3.496788 3.848957 4.188788 5.862961 4.363161 6.709497 2.494355 3.066195 4.727543 4.336779 0.000000 4.791756 6.931082 2.662086 5.223560 5.490200 6.966296 2.790504 2.162400 4.245633 1.095523 3.274989 2.161417 4.151509 3.664984 2.792983 5.123860 4.732573 6.181313 5.356119 6.533950 3.059554 2.527529 4.460670 4.747147 1.756301 0.000000 5.356429 8.028345 5.032324 7.194050 7.730904 9.009198 4.721954 3.482805 5.984092 2.149432 5.035118 1.095537 5.326290 5.665943 2.153314 6.154942 6.456574 8.034667 6.665435 8.779278 3.738826 3.824627 6.170887 6.111954 2.405269 2.507647 0.000000 4.302930 8.113117 4.925739 6.501267 7.271989 8.427961 4.229455 2.772067 5.148829 2.158977 4.725908 1.097039 4.798301 5.731411 2.162354 5.817854 6.620914 7.296126 6.643732 8.346803 2.552344 3.106680 5.296616 5.030387 2.505127 3.062623 1.754877 0.000000 5.103460 6.743030 0.971773 2.487858 2.065603 3.988595 1.979467 3.198508 2.455562 3.946166 2.759435 5.315421 4.104696 2.796376 5.583116 5.106573 4.111322 3.613965 5.090687 3.159739 4.037851 3.256601 2.631866 3.506117 4.317633 3.600404 5.997076 5.856030 0.000000 4.931592 4.856893 2.289069 3.596745 3.417688 4.339044 2.700609 3.877313 3.734686 3.974680 2.141391 5.489433 3.361565 1.080320 6.215423 3.846792 2.124882 4.129362 3.358000 3.879745 4.644825 4.447023 4.391860 4.481200 3.813165 3.556788 5.838483 6.063006 2.222047 0.000000 6.513346 9.460664 4.445720 6.958080 7.189898 8.968095 4.685905 3.516088 5.748248 2.813727 5.624454 2.176928 6.393722 6.186830 1.095336 7.492375 7.313557 8.097291 7.889337 8.413301 4.142232 3.115242 5.509801 6.170857 3.773330 2.586196 2.532846 3.077437 5.347447 5.966717 0.000000 5.732469 9.604589 4.436037 6.340573 6.802876 8.485770 4.290141 2.904085 4.969811 2.888869 5.439538 2.189271 6.034859 6.341303 1.093509 7.287386 7.546645 7.461312 7.948196 8.068880 3.178218 2.280447 4.607216 5.184433 3.893970 3.206050 3.076790 2.516174 5.301201 6.287795 1.767361 0.000000 6.639979 10.180012 5.744084 7.869386 8.339992 9.949639 5.607086 4.158989 6.507586 3.517777 6.483111 2.178187 6.940593 7.278523 1.094126 8.032540 8.330699 8.921868 8.657717 9.567318 4.358283 3.839429 6.279707 6.659102 4.312704 3.778959 2.466978 2.520158 6.675583 7.266799 1.768716 1.763721 0.000000 2.758062 2.861982 5.871091 5.339318 6.290541 5.616115 4.771704 5.269124 5.213896 5.386916 3.427794 6.415846 2.152443 3.847853 7.786477 1.081240 3.396142 4.876000 2.151435 6.376781 4.977223 6.322633 6.269674 4.825068 4.493847 5.948010 6.650959 6.189979 6.110936 4.928027 8.197041 7.887042 8.549221 0.000000 5.623974 2.885218 4.686823 5.189935 5.160193 5.056638 4.691597 5.769929 5.584165 5.609975 3.427975 7.042655 3.856056 2.151831 8.076096 3.398088 1.082072 5.108242 2.153562 5.054615 6.289909 6.571934 6.462986 6.037130 5.005113 5.339618 7.141186 7.488276 4.583873 2.448170 7.903541 8.308156 9.041582 4.294881 0.000000 3.583837 5.781494 4.708222 2.128300 3.235497 2.154881 3.787372 4.920481 2.851260 6.063008 3.491665 7.301690 3.340419 4.156497 8.063084 3.907932 4.636189 1.078364 4.509643 3.158054 4.740389 5.446162 3.702245 2.544746 5.878603 6.476249 8.062816 7.178625 4.406541 4.726183 8.381713 7.622181 9.018557 4.315755 5.448364 0.000000 6.967271 7.207209 4.639329 3.141431 2.101640 2.153036 4.996597 6.486768 4.480330 7.414056 5.038335 8.853790 5.898268 4.668014 9.224404 6.373600 5.235881 3.143443 6.061764 1.078790 6.986723 6.632459 4.781745 5.200863 7.506125 7.185847 9.533347 9.224617 3.704650 4.319991 9.043349 8.827526 10.310602 7.221323 5.351676 4.171698 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085646 0.2308299 0.1674336 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.10D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91869460175 -1703.91869460157 0.000000000171 -1703.91869460 2 1.698338916072e+03 -7.767006690266e+03 2.485798364766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT2007.500S Tue Jul 13 12:23:10 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9186946 RMSD=4.646e-10 Dipole=0.9212421,-0.174028,-0.7569816 Quadrupole=-6.9767739,-1.4876019,8.4643759,-1.9287723,-4.8251928,3.2370046 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5214104557 0.6074750749 -2.5036977574 0 -3.0937478972 3.4868517665 0.2243563838 0 1.3854789362 -1.2876029137 1.6875780361 0 -0.6523405838 -2.5333353019 -0.0420073723 0 -0.8675842271 -3.0353543803 1.2099498042 0 -2.8339212773 -2.6280400456 0.176438959 0 1.1872045061 -0.8934743761 0.322036425 0 2.5891573114 -0.5042144234 -0.1848844792 0 0.680382687 -2.1261607879 -0.471040199 0 3.1368452153 0.7907546502 0.4227555678 0 0.146395307 0.2480966756 0.2441205609 0 4.5574742471 1.1259159698 -0.0528590729 0 -0.2222099273 0.9292121883 -0.9273696437 0 -0.5346498891 0.6255213959 1.4086363928 0 5.6260653926 0.1323211809 0.4133303689 0 -1.2039043169 1.9175156334 -0.9444744792 0 -1.5200563094 1.6061956294 1.4290069887 0 -1.8342431261 -2.2816490077 -0.6268903337 0 -1.8461593564 2.2426277282 0.241038337 0 -2.1877419052 -3.0750739748 1.2863422171 0 2.5848373045 -0.4210736412 -1.2714619438 0 3.2370832857 -1.3482062519 0.0641123728 0 1.3694868423 -2.954350162 -0.3065116355 0 0.6260025376 -1.9199368425 -1.5368870111 0 2.4714723979 1.6193565833 0.1587827436 0 3.127600566 0.7179426385 1.5158167497 0 4.8178733423 2.1256289814 0.3117865909 0 4.5641383457 1.1856771978 -1.1482485724 0 0.643064256 -1.8482031927 1.9684543307 0 -0.2835335862 0.1371497445 2.3389727647 0 5.6238329372 0.0418411722 1.5049204479 0 5.4649091817 -0.8658185127 -0.003211777 0 6.6246511697 0.4583743999 0.1073439 0 -1.4589252618 2.4188163507 -1.8679141841 0 -2.0201165703 1.8627219333 2.3536761983 0 -1.9168574944 -1.8653039011 -1.618203203 0 -2.6950638759 -3.4428499769 2.1644956019 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF3/opt- #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 hexaconazole CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 578 A 558 A 558 890 578 82 82 1878.9911071504 37 37 37 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 -0.0469345522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366792 0.000000 4.680249 6.708197 0.000000 4.159603 6.501851 2.948902 0.000000 5.384300 6.961779 2.891203 1.365925 0.000000 5.376797 6.120597 4.677996 2.194535 2.258436 0.000000 3.268165 6.125631 1.435045 2.491104 3.098096 4.381708 0.000000 3.299746 6.956400 2.359800 3.826886 4.505696 5.835321 1.540767 0.000000 3.410240 6.799526 2.420738 1.458085 2.459382 3.608524 1.550921 2.521114 0.000000 3.929150 6.791803 2.997771 5.061967 5.594126 6.884685 2.578346 1.531709 3.916819 0.000000 2.796479 4.581316 2.444846 2.907957 3.569598 4.142346 1.546783 2.591738 2.536473 3.044533 0.000000 4.750284 8.011995 4.349224 6.366507 6.952850 8.293220 3.946796 2.559107 5.077669 1.535164 4.507370 0.000000 1.772370 4.014190 3.786408 3.599738 4.549992 4.549008 2.621002 3.241879 3.218418 3.622880 1.404342 4.863007 0.000000 4.052400 4.017302 2.724839 3.478016 3.681349 4.170206 2.540242 3.684262 3.547005 3.805146 1.400846 5.321287 2.376294 0.000000 5.898502 9.344717 4.649996 6.836040 7.268855 8.902083 4.556762 3.160039 5.508414 2.574848 5.483504 1.531813 6.052672 6.260055 0.000000 2.669100 2.720384 4.889314 4.574794 5.411615 4.957366 3.901681 4.563888 4.486201 4.688391 2.454186 5.883459 1.393112 2.766637 7.188813 0.000000 4.542158 2.732134 4.108901 4.478005 4.692301 4.606943 3.847466 4.893272 4.731025 4.833655 2.454679 6.273992 2.774026 1.390382 7.366883 2.414599 0.000000 4.173553 5.965448 4.087970 1.342508 2.208276 1.328413 3.457837 4.787600 2.524244 5.937435 3.328844 7.266021 3.605353 3.779412 7.909837 4.258071 4.409168 0.000000 3.976517 1.762058 4.999849 4.931039 5.454676 4.970237 4.363828 5.234366 5.096742 5.193389 2.819297 6.506915 2.393209 2.387127 7.766416 1.386950 1.386600 4.606791 0.000000 5.938441 6.708765 4.015464 2.101297 1.322962 1.359880 4.132738 5.620729 3.494992 6.636388 4.192599 8.058518 4.979773 4.054883 8.491473 5.556116 4.730797 2.101177 5.430220 0.000000 2.614201 7.053771 3.308361 4.056172 4.991100 6.027442 2.171584 1.089762 2.678609 2.154905 2.948013 2.787376 3.133877 4.243759 3.520488 4.464357 5.315309 4.837922 5.386715 6.030223 0.000000 4.218201 7.967615 2.463281 4.067359 4.583417 6.205456 2.115493 1.092762 2.725494 2.171135 3.483237 2.806848 4.258683 4.464226 2.832164 5.603977 5.763836 5.202610 6.226134 5.822770 1.751787 0.000000 4.270066 7.854385 2.598980 2.082067 2.703831 4.243626 2.162292 2.739627 1.089877 4.204901 3.472004 5.184224 4.242761 4.402607 5.306993 5.546568 5.670984 3.289233 6.135859 3.899440 2.970807 2.490979 0.000000 2.708039 6.794990 3.372510 2.060360 3.319649 3.925299 2.196399 2.772392 1.086975 4.182389 2.846468 5.189993 3.034572 4.062337 5.745932 4.292500 5.082884 2.647969 5.157475 4.149955 2.480741 3.115737 1.771046 0.000000 3.451876 5.870563 3.459337 5.200324 5.824138 6.796167 2.826715 2.154417 4.199236 1.094981 2.700670 2.153992 2.985289 3.403912 3.496788 3.848957 4.188788 5.862961 4.363161 6.709497 2.494355 3.066195 4.727543 4.336779 0.000000 4.791756 6.931082 2.662086 5.223560 5.490200 6.966296 2.790504 2.162400 4.245633 1.095523 3.274989 2.161417 4.151509 3.664984 2.792983 5.123860 4.732573 6.181313 5.356119 6.533950 3.059554 2.527529 4.460670 4.747147 1.756301 0.000000 5.356429 8.028345 5.032324 7.194050 7.730904 9.009198 4.721954 3.482805 5.984092 2.149432 5.035118 1.095537 5.326290 5.665943 2.153314 6.154942 6.456574 8.034667 6.665435 8.779278 3.738826 3.824627 6.170887 6.111954 2.405269 2.507647 0.000000 4.302930 8.113117 4.925739 6.501267 7.271989 8.427961 4.229455 2.772067 5.148829 2.158977 4.725908 1.097039 4.798301 5.731411 2.162354 5.817854 6.620914 7.296126 6.643732 8.346803 2.552344 3.106680 5.296616 5.030387 2.505127 3.062623 1.754877 0.000000 5.103460 6.743030 0.971773 2.487858 2.065603 3.988595 1.979467 3.198508 2.455562 3.946166 2.759435 5.315421 4.104696 2.796376 5.583116 5.106573 4.111322 3.613965 5.090687 3.159739 4.037851 3.256601 2.631866 3.506117 4.317633 3.600404 5.997076 5.856030 0.000000 4.931592 4.856893 2.289069 3.596745 3.417688 4.339044 2.700609 3.877313 3.734686 3.974680 2.141391 5.489433 3.361565 1.080320 6.215423 3.846792 2.124882 4.129362 3.358000 3.879745 4.644825 4.447023 4.391860 4.481200 3.813165 3.556788 5.838483 6.063006 2.222047 0.000000 6.513346 9.460664 4.445720 6.958080 7.189898 8.968095 4.685905 3.516088 5.748248 2.813727 5.624454 2.176928 6.393722 6.186830 1.095336 7.492375 7.313557 8.097291 7.889337 8.413301 4.142232 3.115242 5.509801 6.170857 3.773330 2.586196 2.532846 3.077437 5.347447 5.966717 0.000000 5.732469 9.604589 4.436037 6.340573 6.802876 8.485770 4.290141 2.904085 4.969811 2.888869 5.439538 2.189271 6.034859 6.341303 1.093509 7.287386 7.546645 7.461312 7.948196 8.068880 3.178218 2.280447 4.607216 5.184433 3.893970 3.206050 3.076790 2.516174 5.301201 6.287795 1.767361 0.000000 6.639979 10.180012 5.744084 7.869386 8.339992 9.949639 5.607086 4.158989 6.507586 3.517777 6.483111 2.178187 6.940593 7.278523 1.094126 8.032540 8.330699 8.921868 8.657717 9.567318 4.358283 3.839429 6.279707 6.659102 4.312704 3.778959 2.466978 2.520158 6.675583 7.266799 1.768716 1.763721 0.000000 2.758062 2.861982 5.871091 5.339318 6.290541 5.616115 4.771704 5.269124 5.213896 5.386916 3.427794 6.415846 2.152443 3.847853 7.786477 1.081240 3.396142 4.876000 2.151435 6.376781 4.977223 6.322633 6.269674 4.825068 4.493847 5.948010 6.650959 6.189979 6.110936 4.928027 8.197041 7.887042 8.549221 0.000000 5.623974 2.885218 4.686823 5.189935 5.160193 5.056638 4.691597 5.769929 5.584165 5.609975 3.427975 7.042655 3.856056 2.151831 8.076096 3.398088 1.082072 5.108242 2.153562 5.054615 6.289909 6.571934 6.462986 6.037130 5.005113 5.339618 7.141186 7.488276 4.583873 2.448170 7.903541 8.308156 9.041582 4.294881 0.000000 3.583837 5.781494 4.708222 2.128300 3.235497 2.154881 3.787372 4.920481 2.851260 6.063008 3.491665 7.301690 3.340419 4.156497 8.063084 3.907932 4.636189 1.078364 4.509643 3.158054 4.740389 5.446162 3.702245 2.544746 5.878603 6.476249 8.062816 7.178625 4.406541 4.726183 8.381713 7.622181 9.018557 4.315755 5.448364 0.000000 6.967271 7.207209 4.639329 3.141431 2.101640 2.153036 4.996597 6.486768 4.480330 7.414056 5.038335 8.853790 5.898268 4.668014 9.224404 6.373600 5.235881 3.143443 6.061764 1.078790 6.986723 6.632459 4.781745 5.200863 7.506125 7.185847 9.533347 9.224617 3.704650 4.319991 9.043349 8.827526 10.310602 7.221323 5.351676 4.171698 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085646 0.2308299 0.1674336 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= 558 RedAO= T EigKep= 1.04D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.10D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91869460175 -1703.91869460171 0.000000000039 -1703.91869460 2 1.698338916072e+03 -7.767006690266e+03 2.485798364766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0278 246.60 0.0028 0.000 81 83 -0.32154 81 84 -0.27092 82 83 -0.38228 82 84 0.41498 -1703.73392518 2 Singlet-A 5.5371 223.92 0.0910 0.000 81 83 -0.22687 81 84 0.23251 82 83 0.46652 82 84 0.40195 3 Singlet-A 5.6833 218.15 0.0008 0.000 82 86 0.68454 4 Singlet-A 5.8550 211.76 0.0349 0.000 81 83 0.14176 82 85 0.66492 5 Singlet-A 5.8671 211.32 0.0116 0.000 80 83 0.65694 80 84 0.10814 81 83 -0.15819 82 85 0.14250 6 Singlet-A 5.9311 209.04 0.0181 0.000 80 83 -0.13586 80 84 0.65122 81 84 -0.15228 7 Singlet-A 5.9690 207.71 0.0027 0.000 81 86 0.67532 8 Singlet-A 6.1232 202.48 0.5753 0.000 80 83 0.15244 81 83 0.49995 81 84 -0.11829 81 85 0.17707 82 84 0.34359 82 85 -0.11823 9 Singlet-A 6.1532 201.49 0.3117 0.000 80 84 0.17420 81 84 0.54820 82 83 -0.32205 82 84 0.10702 10 Singlet-A 6.1952 200.13 0.0562 0.000 81 83 -0.12414 81 85 0.67094 PT50009.600S Tue Jul 13 13:21:34 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9186946 RMSD=4.855e-10 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5214104557 0.6074750749 -2.5036977574 0 -3.0937478972 3.4868517665 0.2243563838 0 1.3854789362 -1.2876029137 1.6875780361 0 -0.6523405838 -2.5333353019 -0.0420073723 0 -0.8675842271 -3.0353543803 1.2099498042 0 -2.8339212773 -2.6280400456 0.176438959 0 1.1872045061 -0.8934743761 0.322036425 0 2.5891573114 -0.5042144234 -0.1848844792 0 0.680382687 -2.1261607879 -0.471040199 0 3.1368452153 0.7907546502 0.4227555678 0 0.146395307 0.2480966756 0.2441205609 0 4.5574742471 1.1259159698 -0.0528590729 0 -0.2222099273 0.9292121883 -0.9273696437 0 -0.5346498891 0.6255213959 1.4086363928 0 5.6260653926 0.1323211809 0.4133303689 0 -1.2039043169 1.9175156334 -0.9444744792 0 -1.5200563094 1.6061956294 1.4290069887 0 -1.8342431261 -2.2816490077 -0.6268903337 0 -1.8461593564 2.2426277282 0.241038337 0 -2.1877419052 -3.0750739748 1.2863422171 0 2.5848373045 -0.4210736412 -1.2714619438 0 3.2370832857 -1.3482062519 0.0641123728 0 1.3694868423 -2.954350162 -0.3065116355 0 0.6260025376 -1.9199368425 -1.5368870111 0 2.4714723979 1.6193565833 0.1587827436 0 3.127600566 0.7179426385 1.5158167497 0 4.8178733423 2.1256289814 0.3117865909 0 4.5641383457 1.1856771978 -1.1482485724 0 0.643064256 -1.8482031927 1.9684543307 0 -0.2835335862 0.1371497445 2.3389727647 0 5.6238329372 0.0418411722 1.5049204479 0 5.4649091817 -0.8658185127 -0.003211777 0 6.6246511697 0.4583743999 0.1073439 0 -1.4589252618 2.4188163507 -1.8679141841 0 -2.0201165703 1.8627219333 2.3536761983 0 -1.9168574944 -1.8653039011 -1.618203203 0 -2.6950638759 -3.4428499769 2.1644956019 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF3/opt- #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 hexaconazole CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1069 A 949 A 949 1381 1069 82 82 1878.9911071504 37 37 37 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 -0.0469345522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366792 0.000000 4.680249 6.708197 0.000000 4.159603 6.501851 2.948902 0.000000 5.384300 6.961779 2.891203 1.365925 0.000000 5.376797 6.120597 4.677996 2.194535 2.258436 0.000000 3.268165 6.125631 1.435045 2.491104 3.098096 4.381708 0.000000 3.299746 6.956400 2.359800 3.826886 4.505696 5.835321 1.540767 0.000000 3.410240 6.799526 2.420738 1.458085 2.459382 3.608524 1.550921 2.521114 0.000000 3.929150 6.791803 2.997771 5.061967 5.594126 6.884685 2.578346 1.531709 3.916819 0.000000 2.796479 4.581316 2.444846 2.907957 3.569598 4.142346 1.546783 2.591738 2.536473 3.044533 0.000000 4.750284 8.011995 4.349224 6.366507 6.952850 8.293220 3.946796 2.559107 5.077669 1.535164 4.507370 0.000000 1.772370 4.014190 3.786408 3.599738 4.549992 4.549008 2.621002 3.241879 3.218418 3.622880 1.404342 4.863007 0.000000 4.052400 4.017302 2.724839 3.478016 3.681349 4.170206 2.540242 3.684262 3.547005 3.805146 1.400846 5.321287 2.376294 0.000000 5.898502 9.344717 4.649996 6.836040 7.268855 8.902083 4.556762 3.160039 5.508414 2.574848 5.483504 1.531813 6.052672 6.260055 0.000000 2.669100 2.720384 4.889314 4.574794 5.411615 4.957366 3.901681 4.563888 4.486201 4.688391 2.454186 5.883459 1.393112 2.766637 7.188813 0.000000 4.542158 2.732134 4.108901 4.478005 4.692301 4.606943 3.847466 4.893272 4.731025 4.833655 2.454679 6.273992 2.774026 1.390382 7.366883 2.414599 0.000000 4.173553 5.965448 4.087970 1.342508 2.208276 1.328413 3.457837 4.787600 2.524244 5.937435 3.328844 7.266021 3.605353 3.779412 7.909837 4.258071 4.409168 0.000000 3.976517 1.762058 4.999849 4.931039 5.454676 4.970237 4.363828 5.234366 5.096742 5.193389 2.819297 6.506915 2.393209 2.387127 7.766416 1.386950 1.386600 4.606791 0.000000 5.938441 6.708765 4.015464 2.101297 1.322962 1.359880 4.132738 5.620729 3.494992 6.636388 4.192599 8.058518 4.979773 4.054883 8.491473 5.556116 4.730797 2.101177 5.430220 0.000000 2.614201 7.053771 3.308361 4.056172 4.991100 6.027442 2.171584 1.089762 2.678609 2.154905 2.948013 2.787376 3.133877 4.243759 3.520488 4.464357 5.315309 4.837922 5.386715 6.030223 0.000000 4.218201 7.967615 2.463281 4.067359 4.583417 6.205456 2.115493 1.092762 2.725494 2.171135 3.483237 2.806848 4.258683 4.464226 2.832164 5.603977 5.763836 5.202610 6.226134 5.822770 1.751787 0.000000 4.270066 7.854385 2.598980 2.082067 2.703831 4.243626 2.162292 2.739627 1.089877 4.204901 3.472004 5.184224 4.242761 4.402607 5.306993 5.546568 5.670984 3.289233 6.135859 3.899440 2.970807 2.490979 0.000000 2.708039 6.794990 3.372510 2.060360 3.319649 3.925299 2.196399 2.772392 1.086975 4.182389 2.846468 5.189993 3.034572 4.062337 5.745932 4.292500 5.082884 2.647969 5.157475 4.149955 2.480741 3.115737 1.771046 0.000000 3.451876 5.870563 3.459337 5.200324 5.824138 6.796167 2.826715 2.154417 4.199236 1.094981 2.700670 2.153992 2.985289 3.403912 3.496788 3.848957 4.188788 5.862961 4.363161 6.709497 2.494355 3.066195 4.727543 4.336779 0.000000 4.791756 6.931082 2.662086 5.223560 5.490200 6.966296 2.790504 2.162400 4.245633 1.095523 3.274989 2.161417 4.151509 3.664984 2.792983 5.123860 4.732573 6.181313 5.356119 6.533950 3.059554 2.527529 4.460670 4.747147 1.756301 0.000000 5.356429 8.028345 5.032324 7.194050 7.730904 9.009198 4.721954 3.482805 5.984092 2.149432 5.035118 1.095537 5.326290 5.665943 2.153314 6.154942 6.456574 8.034667 6.665435 8.779278 3.738826 3.824627 6.170887 6.111954 2.405269 2.507647 0.000000 4.302930 8.113117 4.925739 6.501267 7.271989 8.427961 4.229455 2.772067 5.148829 2.158977 4.725908 1.097039 4.798301 5.731411 2.162354 5.817854 6.620914 7.296126 6.643732 8.346803 2.552344 3.106680 5.296616 5.030387 2.505127 3.062623 1.754877 0.000000 5.103460 6.743030 0.971773 2.487858 2.065603 3.988595 1.979467 3.198508 2.455562 3.946166 2.759435 5.315421 4.104696 2.796376 5.583116 5.106573 4.111322 3.613965 5.090687 3.159739 4.037851 3.256601 2.631866 3.506117 4.317633 3.600404 5.997076 5.856030 0.000000 4.931592 4.856893 2.289069 3.596745 3.417688 4.339044 2.700609 3.877313 3.734686 3.974680 2.141391 5.489433 3.361565 1.080320 6.215423 3.846792 2.124882 4.129362 3.358000 3.879745 4.644825 4.447023 4.391860 4.481200 3.813165 3.556788 5.838483 6.063006 2.222047 0.000000 6.513346 9.460664 4.445720 6.958080 7.189898 8.968095 4.685905 3.516088 5.748248 2.813727 5.624454 2.176928 6.393722 6.186830 1.095336 7.492375 7.313557 8.097291 7.889337 8.413301 4.142232 3.115242 5.509801 6.170857 3.773330 2.586196 2.532846 3.077437 5.347447 5.966717 0.000000 5.732469 9.604589 4.436037 6.340573 6.802876 8.485770 4.290141 2.904085 4.969811 2.888869 5.439538 2.189271 6.034859 6.341303 1.093509 7.287386 7.546645 7.461312 7.948196 8.068880 3.178218 2.280447 4.607216 5.184433 3.893970 3.206050 3.076790 2.516174 5.301201 6.287795 1.767361 0.000000 6.639979 10.180012 5.744084 7.869386 8.339992 9.949639 5.607086 4.158989 6.507586 3.517777 6.483111 2.178187 6.940593 7.278523 1.094126 8.032540 8.330699 8.921868 8.657717 9.567318 4.358283 3.839429 6.279707 6.659102 4.312704 3.778959 2.466978 2.520158 6.675583 7.266799 1.768716 1.763721 0.000000 2.758062 2.861982 5.871091 5.339318 6.290541 5.616115 4.771704 5.269124 5.213896 5.386916 3.427794 6.415846 2.152443 3.847853 7.786477 1.081240 3.396142 4.876000 2.151435 6.376781 4.977223 6.322633 6.269674 4.825068 4.493847 5.948010 6.650959 6.189979 6.110936 4.928027 8.197041 7.887042 8.549221 0.000000 5.623974 2.885218 4.686823 5.189935 5.160193 5.056638 4.691597 5.769929 5.584165 5.609975 3.427975 7.042655 3.856056 2.151831 8.076096 3.398088 1.082072 5.108242 2.153562 5.054615 6.289909 6.571934 6.462986 6.037130 5.005113 5.339618 7.141186 7.488276 4.583873 2.448170 7.903541 8.308156 9.041582 4.294881 0.000000 3.583837 5.781494 4.708222 2.128300 3.235497 2.154881 3.787372 4.920481 2.851260 6.063008 3.491665 7.301690 3.340419 4.156497 8.063084 3.907932 4.636189 1.078364 4.509643 3.158054 4.740389 5.446162 3.702245 2.544746 5.878603 6.476249 8.062816 7.178625 4.406541 4.726183 8.381713 7.622181 9.018557 4.315755 5.448364 0.000000 6.967271 7.207209 4.639329 3.141431 2.101640 2.153036 4.996597 6.486768 4.480330 7.414056 5.038335 8.853790 5.898268 4.668014 9.224404 6.373600 5.235881 3.143443 6.061764 1.078790 6.986723 6.632459 4.781745 5.200863 7.506125 7.185847 9.533347 9.224617 3.704650 4.319991 9.043349 8.827526 10.310602 7.221323 5.351676 4.171698 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3085646 0.2308299 0.1674336 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= 949 RedAO= T EigKep= 1.06D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.27D-07 NBFU= 945 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= 1052 1051 1051 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92347191212 -1703.97947144163 -0.055999529510 -1703.97938669668 0.000084744945 -1703.97983353365 -0.000446836968 -1703.97987013491 -0.000036601255 -1703.97987338735 -0.000003252448 -1703.97987396171 -0.000000574355 -1703.97987398721 -0.000000025502 -1703.97987399205 -0.000000004841 -1703.97987399255 -0.000000000501 -1703.97987399246 0.000000000093 -1703.97987399246 -0.000000000004 -1703.97987399 12 1.698077032461e+03 -7.767162739888e+03 2.486155118608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT44023.700S Tue Jul 13 14:12:19 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.979874 RMSD=5.798e-09 Dipole=0.9343789,-0.1790821,-0.7374592 Quadrupole=-6.9409198,-1.4326002,8.37352,-1.7568589,-4.6239972,3.2228936 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5214104557 0.6074750749 -2.5036977574 0 -3.0937478972 3.4868517665 0.2243563838 0 1.3854789362 -1.2876029137 1.6875780361 0 -0.6523405838 -2.5333353019 -0.0420073723 0 -0.8675842271 -3.0353543803 1.2099498042 0 -2.8339212773 -2.6280400456 0.176438959 0 1.1872045061 -0.8934743761 0.322036425 0 2.5891573114 -0.5042144234 -0.1848844792 0 0.680382687 -2.1261607879 -0.471040199 0 3.1368452153 0.7907546502 0.4227555678 0 0.146395307 0.2480966756 0.2441205609 0 4.5574742471 1.1259159698 -0.0528590729 0 -0.2222099273 0.9292121883 -0.9273696437 0 -0.5346498891 0.6255213959 1.4086363928 0 5.6260653926 0.1323211809 0.4133303689 0 -1.2039043169 1.9175156334 -0.9444744792 0 -1.5200563094 1.6061956294 1.4290069887 0 -1.8342431261 -2.2816490077 -0.6268903337 0 -1.8461593564 2.2426277282 0.241038337 0 -2.1877419052 -3.0750739748 1.2863422171 0 2.5848373045 -0.4210736412 -1.2714619438 0 3.2370832857 -1.3482062519 0.0641123728 0 1.3694868423 -2.954350162 -0.3065116355 0 0.6260025376 -1.9199368425 -1.5368870111 0 2.4714723979 1.6193565833 0.1587827436 0 3.127600566 0.7179426385 1.5158167497 0 4.8178733423 2.1256289814 0.3117865909 0 4.5641383457 1.1856771978 -1.1482485724 0 0.643064256 -1.8482031927 1.9684543307 0 -0.2835335862 0.1371497445 2.3389727647 0 5.6238329372 0.0418411722 1.5049204479 0 5.4649091817 -0.8658185127 -0.003211777 0 6.6246511697 0.4583743999 0.1073439 0 -1.4589252618 2.4188163507 -1.8679141841 0 -2.0201165703 1.8627219333 2.3536761983 0 -1.9168574944 -1.8653039011 -1.618203203 0 -2.6950638759 -3.4428499769 2.1644956019