Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization difenoconazole_RR CONF9 water EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508624/Gau-32137.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508624/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9/op #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 difenoconazole_RR CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7333 1.7325 1.3963 1.4282 1.3987 1.4193 1.3687 1.3716 1.3369 1.4393 1.3347 1.3079 1.3102 1.3478 1.5383 1.5286 1.5369 1.5118 1.0922 1.0897 1.0887 1.0891 1.0958 1.3921 1.3935 1.091 1.0909 1.0896 1.3865 1.3819 1.0801 1.3836 1.0817 1.3861 1.082 1.079 1.0787 1.3869 1.3896 1.3857 1.0819 1.386 1.0829 1.3856 1.0811 1.3857 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.13 106.014 118.8199 122.0476 109.6402 127.0521 102.3334 101.9543 105.0496 107.7703 113.3405 109.3886 110.6961 110.3929 103.2609 112.0871 106.9932 113.6098 110.9465 109.6269 112.1461 109.8275 107.5545 109.8399 109.6385 107.7102 104.0824 108.5239 111.1962 113.0408 111.5938 108.3498 123.4727 119.2829 116.8737 109.5872 111.8828 111.2606 107.8508 107.6248 108.4828 121.6337 116.2503 122.0406 122.3808 119.4997 118.115 119.1659 120.664 120.164 118.9492 119.7496 121.2918 117.4329 122.007 120.5443 110.5938 123.0255 126.3523 115.4512 121.535 123.0096 116.9429 122.49 120.521 119.8793 120.1859 119.9346 119.5546 121.4829 118.9622 119.4924 119.7137 120.7917 119.738 119.605 120.6555 119.625 119.5655 120.8095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -32.6773 -149.2389 88.2936 14.7132 -107.95 131.8476 37.8469 153.2934 -84.8467 -27.7457 -148.3838 92.5352 134.2454 -47.1968 147.9976 -34.4622 169.179 1.1655 -70.4405 51.9892 168.9404 95.3726 -142.1976 -25.2465 -1.763 -179.9359 -169.0206 12.8065 -0.2379 179.0362 1.4803 179.5783 -0.7693 179.9685 -160.9034 76.6739 -41.4983 85.4029 -37.0199 -155.1921 -36.6393 -159.062 82.7657 49.2754 -137.9395 167.0066 -20.2082 -71.7249 101.0602 7.9681 125.5252 -112.0445 129.6105 -112.8324 9.5979 -106.3451 11.2119 133.6422 -178.819 61.6067 -59.9178 64.5952 -54.9791 -176.5036 -60.1616 -179.7358 58.7397 -5.4966 171.2264 -178.4426 -1.7196 -172.5136 6.6954 0.7417 179.9508 177.6264 -1.4741 0.7372 -178.3633 1.1937 -179.9048 -178.0258 0.8757 179.8712 1.2912 -1.0237 -179.6037 179.2604 -2.2259 0.3765 178.8902 177.6268 -2.2076 0.0353 -179.7991 -178.0188 1.7859 -0.5643 179.2404 0.5803 -179.9577 -179.5849 -0.1229 0.4724 -179.9636 -179.3372 0.2268 179.4221 -0.6744 -0.034 179.8695 -179.9507 0.1457 0.4899 -179.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2836.1300736024 44 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= 712 RedAO= T EigKep= 1.01D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.51D-07 NBFU= 709 Berny optimization. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00236 0.00411 0.00554 0.00691 0.01056 0.01361 0.01404 0.01860 0.02037 0.02077 0.02190 0.02244 0.02256 0.02262 0.02270 0.02274 0.02278 0.02278 0.02281 0.02286 0.02302 0.02321 0.02382 0.02446 0.02612 0.02639 0.02945 0.03771 0.04021 0.04659 0.04901 0.05469 0.05617 0.05729 0.05756 0.05879 0.05922 0.06426 0.07198 0.07941 0.08973 0.09477 0.10830 0.11170 0.12003 0.13068 0.14851 0.15524 0.15783 0.15914 0.15950 0.15963 0.15996 0.15999 0.16002 0.16014 0.16021 0.16036 0.16159 0.16381 0.20068 0.21379 0.21883 0.22132 0.22404 0.23065 0.23387 0.23599 0.24191 0.24457 0.24832 0.24875 0.25063 0.25181 0.25974 0.26965 0.28797 0.28944 0.29850 0.31285 0.32140 0.32565 0.34167 0.34567 0.34715 0.34733 0.34841 0.34900 0.34926 0.35075 0.35201 0.35698 0.35765 0.35783 0.35802 0.35836 0.35892 0.36054 0.36185 0.36216 0.37577 0.38654 0.40448 0.41795 0.42745 0.43135 0.43601 0.43980 0.44514 0.45538 0.47414 0.47670 0.47790 0.47989 0.48115 0.48405 0.49212 0.50451 0.51112 0.53352 0.53905 0.55236 0.57698 0.61184 0.61881 -1.23741396e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34076 3.34016 2.67702 2.75277 2.67738 2.72087 2.61759 2.63464 2.57592 2.74547 2.54222 2.49597 2.50541 2.57591 2.91012 2.90705 2.90974 2.86554 2.06251 2.05677 2.05623 2.05681 2.06815 2.64612 2.64459 2.06782 2.06540 2.06401 2.62799 2.62349 2.04365 2.62695 2.04447 2.63010 2.04456 2.03785 2.03865 2.62638 2.63287 2.63364 2.04633 2.62998 2.04635 2.62778 2.04526 2.63095 2.04547 1.88925 1.84286 2.07794 2.13211 1.90997 2.22875 1.79043 1.79076 1.83105 1.87026 1.97449 1.89898 1.93695 1.94666 1.80349 1.93813 1.85049 1.99146 1.93733 1.93393 1.96600 1.90836 1.88246 1.89653 1.90157 1.90836 1.81608 1.88168 1.92290 1.97901 1.94430 1.91628 2.16740 2.07447 2.03729 1.91348 1.92833 1.93137 1.89619 1.89096 1.90276 2.13305 2.01938 2.13022 2.13969 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0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 0.00016 0.00001 0.00006 -0.00013 -0.00010 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00003 0.00002 -0.00005 -0.00001 -0.00007 -0.00004 -0.00005 -0.00002 0.00010 0.00007 0.00005 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00002 0.00003 0.00003 3.34076 3.34015 2.67703 2.75277 2.67737 2.72087 2.61758 2.63463 2.57592 2.74547 2.54222 2.49597 2.50541 2.57592 2.91012 2.90705 2.90973 2.86554 2.06251 2.05677 2.05623 2.05681 2.06815 2.64612 2.64458 2.06782 2.06540 2.06401 2.62799 2.62349 2.04366 2.62695 2.04447 2.63010 2.04456 2.03785 2.03865 2.62638 2.63287 2.63364 2.04633 2.62999 2.04635 2.62778 2.04526 2.63095 2.04547 1.88926 1.84286 2.07795 2.13211 1.90997 2.22875 1.79043 1.79076 1.83106 1.87028 1.97446 1.89897 1.93694 1.94668 1.80350 1.93811 1.85050 1.99147 1.93733 1.93394 1.96598 1.90837 1.88245 1.89652 1.90158 1.90836 1.81607 1.88168 1.92290 1.97901 1.94430 1.91628 2.16740 2.07447 2.03729 1.91348 1.92833 1.93137 1.89619 1.89096 1.90276 2.13306 2.01939 2.13022 2.13968 2.06756 2.07594 2.08048 2.11274 2.08987 2.07276 2.10228 2.10812 2.03068 2.14588 2.10585 1.92775 2.14122 2.21418 2.00564 2.12447 2.15302 2.04963 2.11594 2.11588 2.08648 2.08971 2.10700 2.08409 2.09943 2.09966 2.07750 2.09961 2.10605 2.07940 2.09820 2.10555 2.08075 2.07947 2.12297 -0.52743 -2.54417 1.58626 0.18236 -1.95990 2.22135 0.67205 2.66880 -1.46615 -0.54419 -2.65046 1.54179 2.60128 -0.58232 2.31333 -0.89074 3.00279 0.01751 -1.38815 0.72234 2.79590 1.56682 -2.60586 -0.53231 -0.02128 3.12991 -2.99554 0.15565 -0.00863 3.12322 0.01480 -3.13689 -0.00354 -3.13521 -3.01083 1.15510 -0.92274 1.30132 -0.81593 -2.89378 -0.84105 -2.95831 1.24703 0.84814 -2.39302 2.90083 -0.34033 -1.26187 1.78016 0.21918 2.25880 -1.85220 2.32555 -1.91802 0.25417 -1.75755 0.28206 2.45425 3.12666 1.03732 -1.07177 1.09711 -0.99223 -3.10131 -1.10475 3.08910 0.98002 -0.04967 3.05567 -3.09363 0.01170 -3.06368 0.07767 -0.01429 3.12706 3.10020 -0.02612 -0.00735 -3.13367 0.01231 -3.13606 -3.12904 0.00578 3.10553 0.00491 -0.05114 3.13143 -3.10511 -0.00727 0.04329 3.14112 3.08168 -0.06062 0.00255 -3.13974 -3.08688 0.05959 -0.01013 3.13633 0.00617 3.14061 -3.13471 -0.00027 0.00878 -3.14051 -3.13768 -0.00379 3.13403 -0.00747 -0.00038 3.14130 -3.14157 -0.00006 0.00775 -3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000474 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578191e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7679 1.7675 1.4166 1.4567 1.4168 1.4398 1.3852 1.3942 1.3631 1.4528 1.3453 1.3208 1.3258 1.3631 1.54 1.5383 1.5398 1.5164 1.0914 1.0884 1.0881 1.0884 1.0944 1.4003 1.3995 1.0942 1.093 1.0922 1.3907 1.3883 1.0815 1.3901 1.0819 1.3918 1.0819 1.0784 1.0788 1.3898 1.3933 1.3937 1.0829 1.3917 1.0829 1.3906 1.0823 1.3922 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2462 105.5881 119.0569 122.1611 109.4329 127.6978 102.5842 102.603 104.9116 107.1579 113.1298 108.8034 110.9792 111.5356 103.3325 111.0465 106.0253 114.1024 111.0011 110.8062 112.6433 109.3412 107.8568 108.663 108.9517 109.3411 104.0534 107.8125 110.1738 113.389 111.3999 109.7949 124.1827 118.8585 116.7278 109.6344 110.4853 110.6592 108.6437 108.3439 109.0199 122.215 115.7022 122.0528 122.595 118.4626 118.9424 119.2026 121.0514 119.7402 118.7604 120.4517 120.7867 116.3493 122.9506 120.6559 110.4521 122.6824 126.8629 114.9147 121.7234 123.3593 117.4365 121.2334 121.2309 119.5461 119.7314 120.7225 119.4095 120.2881 120.3018 119.0318 120.2989 120.668 119.1408 120.2182 120.6395 119.2178 119.1448 121.6374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.2244 -145.775 90.8828 10.455 -112.288 127.2804 38.5067 152.9109 -84.0052 -31.1767 -151.8574 88.3406 149.0469 -33.358 132.5375 -51.042 172.0494 1.0053 -79.534 41.3889 160.1948 89.7735 -149.3035 -30.4976 -1.2205 179.3303 -171.6329 8.9179 -0.4967 178.9473 0.8478 -179.7316 -0.2012 -179.6349 -172.5112 66.179 -52.8722 74.5577 -46.7521 -165.8033 -48.1918 -169.5016 71.4472 48.5968 -137.114 166.2085 -19.5022 -72.296 101.9932 12.5526 129.4143 -106.1284 133.2395 -109.8989 14.5584 -100.7055 16.1562 140.6135 179.1449 59.4346 -61.4073 62.8602 -56.8501 -177.692 -63.297 176.9928 56.1508 -2.8521 175.0677 -177.2525 0.6673 -175.5285 4.4561 -0.8167 179.1679 177.6269 -1.4966 -0.4199 -179.5434 0.707 -179.6838 -179.2776 0.3317 177.9377 0.2835 -2.9271 179.4187 -177.915 -0.4201 2.4771 179.9719 176.566 -3.4736 0.1454 -179.8942 -176.8648 3.4155 -0.5803 179.7 0.3544 179.9446 -179.6056 -0.0154 0.5042 -179.9365 -179.7762 -0.2169 179.5677 -0.4278 -0.0209 179.9836 -180.0004 -0.0049 0.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0581291989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.192916 0.000000 2.965161 11.242617 0.000000 4.509156 10.260554 2.218181 0.000000 5.000459 5.861175 6.456390 6.326678 0.000000 4.002401 8.887935 3.630437 3.116708 5.722567 0.000000 5.160455 8.386622 4.429321 3.198284 5.949640 1.336869 0.000000 4.953252 7.069823 5.521769 4.928205 4.995840 2.174506 2.245497 0.000000 3.153400 10.036381 1.396290 1.398738 5.687081 2.471220 3.110917 4.314063 0.000000 4.033852 11.764664 1.428230 2.331871 6.905844 4.735276 5.269112 6.582229 2.287044 0.000000 3.451740 10.100083 2.372109 2.398176 6.278391 1.439272 2.429133 3.560961 1.538254 3.569629 0.000000 4.860810 11.021930 2.325672 1.419251 6.698176 4.448055 4.586710 6.193199 2.250788 1.536852 3.577326 0.000000 2.733741 8.823891 2.444866 2.409197 4.167422 2.755882 3.326063 3.875366 1.528570 3.111778 2.518218 2.997735 0.000000 4.008929 11.835460 2.439101 3.526201 6.561163 5.709641 6.299840 7.296173 3.283246 1.511812 4.675630 2.551193 3.488618 0.000000 1.733297 8.778788 3.028122 3.716122 3.621906 3.393586 4.234492 4.092295 2.573272 3.851504 3.224853 4.152783 1.392098 3.847574 0.000000 3.997711 7.832012 3.615366 2.742036 3.653368 3.229165 3.260421 3.845441 2.522327 3.939805 3.430759 3.307547 1.393510 4.240536 2.373515 0.000000 2.655657 7.791792 4.388235 4.835042 2.352125 4.247837 4.916530 4.265871 3.846340 5.069035 4.424869 5.232740 2.430687 4.828159 1.386490 2.758631 0.000000 4.495083 6.707607 4.812993 4.120781 2.409529 4.127651 4.108816 4.046348 3.811356 5.127906 4.584547 4.572894 2.431905 5.137839 2.763902 1.381915 2.405204 0.000000 3.952649 6.676728 5.117841 4.986532 1.368690 4.545427 4.846039 4.225870 4.319894 5.602276 4.976280 5.399237 2.799485 5.395875 2.388807 2.384419 1.383581 1.386145 0.000000 3.850581 8.156076 4.436821 4.246729 5.131260 1.334736 2.183629 1.310231 3.379406 5.627623 2.483554 5.478731 3.144799 6.372554 3.282464 3.573177 3.795101 4.068208 4.141729 0.000000 5.571062 7.263184 5.434888 4.327900 5.499640 2.060304 1.307924 1.347776 4.098189 6.317961 3.441966 5.651875 3.886389 7.184267 4.529860 3.598500 4.867588 4.021019 4.620531 2.065128 0.000000 6.081809 4.491315 7.399434 6.959938 1.371633 6.062363 6.057847 4.911743 6.448563 7.884171 6.871275 7.482121 4.993027 7.691495 4.649679 4.243574 3.482259 2.923889 2.358954 5.387964 5.358840 0.000000 7.320100 3.988331 8.624748 8.127355 2.351369 7.414300 7.324953 6.214544 7.707193 8.989548 8.215124 8.538441 6.235145 8.673325 5.901189 5.389942 4.680289 4.016624 3.543464 6.761001 6.593265 1.386944 0.000000 6.208840 3.989983 7.400715 6.779906 2.420730 5.398602 5.265968 3.898853 6.292001 8.037337 6.434941 7.541369 4.989677 8.100449 4.804142 4.236810 3.860478 3.136036 2.865390 4.635186 4.358744 1.389581 2.410829 0.000000 8.476100 2.700902 9.703574 9.015784 3.627364 8.103363 7.855481 6.651118 8.678678 10.100543 9.058705 9.529671 7.270648 9.892645 7.040029 6.331199 5.874635 5.002606 4.713644 7.410554 6.967750 2.399714 1.385694 2.782971 0.000000 7.537638 2.700192 8.630788 7.817324 3.671028 6.309115 5.977466 4.561455 7.446577 9.258956 7.479383 8.641763 6.231914 9.390493 6.148179 5.377821 5.244317 4.321512 4.224792 5.539198 4.902766 2.398317 2.777645 1.386005 2.409794 0.000000 8.562089 1.732508 9.695896 8.866705 4.128838 7.612182 7.253515 5.936505 8.553697 10.210531 8.724803 9.564769 7.258549 10.203784 7.135042 6.314529 6.098593 5.116154 4.975644 6.876976 6.223220 2.758818 2.393869 2.397223 1.385622 1.385735 0.000000 4.758493 12.804078 2.035814 2.981722 7.987982 5.388598 5.928463 7.374934 3.076043 1.092200 4.091541 2.180587 4.124672 2.141899 4.828966 4.976197 6.091607 6.201171 6.680496 6.364967 7.068839 8.966011 10.080462 9.082834 11.184319 10.290011 11.268458 0.000000 4.402245 10.854383 2.763901 2.502075 7.292877 2.079178 2.691821 4.228695 2.166001 3.776208 1.089726 3.681539 3.435708 5.098248 4.270424 4.214726 5.493028 5.453823 5.981474 3.277146 3.875261 7.831228 9.159874 7.331176 9.950490 8.294766 9.554230 4.048547 0.000000 2.884837 10.538728 2.491463 3.295161 6.473187 2.049874 3.287209 3.876956 2.162677 3.882630 1.088699 4.271688 2.944850 4.836679 3.196021 4.088686 4.410588 5.108549 5.222830 2.612754 4.095036 7.160685 8.527249 6.768869 9.423969 7.867457 9.123674 4.326761 1.759139 0.000000 5.870795 11.767974 3.131025 2.045106 7.698690 5.141647 5.126792 6.955130 3.140991 2.204118 4.252647 1.089067 4.039968 3.255519 5.229573 4.235797 6.311373 5.495822 6.417632 6.285303 6.268333 8.419499 9.439829 8.434255 10.377153 9.465139 10.377301 2.361897 4.095240 4.995271 0.000000 5.074367 10.472731 3.029297 2.083198 6.119407 4.887060 4.919892 6.348511 2.796207 2.191417 4.241716 1.095815 2.983679 2.579526 4.093375 2.941044 4.945145 4.018380 4.910110 5.773088 5.818021 6.901886 7.847181 7.103194 8.855413 8.196853 9.000730 2.990794 4.522075 4.944351 1.771524 0.000000 5.085321 12.399545 3.370203 4.077783 7.214314 6.594518 7.050300 8.184839 4.141301 2.140504 5.575034 2.830736 4.360837 1.091006 4.821251 4.889874 5.698576 5.742420 6.112456 7.327052 7.963413 8.321175 9.202182 8.800523 10.413343 10.055468 10.789395 2.469824 5.892566 5.828376 3.250559 2.690337 0.000000 3.653892 10.886794 2.744295 3.573048 5.530244 5.471641 6.026027 6.796351 3.211667 2.169075 4.662864 2.791472 2.926573 1.090862 3.161619 3.533537 3.943599 4.237741 4.421354 5.977136 6.753423 6.682980 7.623214 7.181144 8.863611 8.482484 9.234672 3.063993 5.271300 4.858643 3.683652 2.478307 1.763497 0.000000 3.805434 12.457303 2.721818 4.324274 6.975512 6.152013 6.916491 7.740925 3.825245 2.160440 5.034449 3.497362 4.047848 1.089620 4.093603 4.997360 5.073467 5.824310 5.860412 6.710571 7.779326 8.187019 9.184950 8.626857 10.450943 9.961161 10.790032 2.485028 5.479266 4.961252 4.162721 3.649769 1.759957 1.769432 0.000000 4.872645 8.081869 3.869962 2.359144 4.521369 3.406780 3.073715 4.183600 2.704966 3.987094 3.598633 2.967535 2.142644 4.501521 3.359581 1.080137 3.838525 2.117356 3.354359 4.030655 3.577231 4.927087 5.980527 4.804686 6.790473 5.774508 6.689065 4.933497 4.143349 4.461621 3.701353 2.595450 4.995043 3.949949 5.392368 0.000000 2.776014 8.032897 5.084648 5.809800 2.572966 5.012342 5.793813 4.857852 4.717128 5.821061 5.172804 6.166033 3.408484 5.443188 2.149901 3.840249 1.081665 3.384901 2.142026 4.373094 5.654644 3.734979 4.821020 4.220014 6.036916 5.570085 6.342712 6.793760 6.257028 4.963878 7.253571 5.903801 6.330943 4.580027 5.502095 4.920081 0.000000 5.577043 6.066141 5.716746 4.715092 2.683962 4.828157 4.534958 4.518693 4.656034 5.897247 5.408201 5.131009 3.403081 5.912242 3.845712 2.136400 3.392186 1.081969 2.156386 4.793955 4.313752 2.777552 3.623195 2.987991 4.444909 3.935968 4.563362 6.952469 6.187336 6.034165 5.937683 4.461619 6.385104 5.013221 6.683790 2.427886 4.287385 0.000000 3.261092 8.598663 4.474362 4.794376 5.179197 2.125002 3.210758 2.134706 3.684863 5.774126 2.809893 5.900823 3.394660 6.386010 3.112616 4.093595 3.598281 4.498567 4.254536 1.079011 3.123099 5.586446 6.963665 4.964868 7.700514 5.955514 7.258060 6.486351 3.684835 2.503472 6.773581 6.216608 7.410671 5.997500 6.553916 4.731741 3.941575 5.344345 0.000000 6.574273 6.731885 6.348695 4.993308 5.852571 3.099579 2.085649 2.136353 4.975859 7.110694 4.429754 6.274244 4.708590 7.966635 5.409731 4.154058 5.604290 4.405057 5.127693 3.106465 1.078661 5.479597 6.581228 4.370604 6.760229 4.630264 5.888137 7.866654 4.758301 5.147327 6.804679 6.347897 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8.489892 8.013713 3.378106 2.138730 3.864105 1.081143 3.392062 2.150019 12.073436 10.989269 10.472381 11.226467 9.665813 11.162282 9.652863 11.263115 7.695533 6.915547 5.303831 8.770717 7.760970 2.461476 4.946793 0.000000 7.886403 2.850873 8.869508 7.958910 4.552690 6.168078 5.736689 4.245028 7.619704 9.580584 7.455541 8.918029 6.555130 9.867544 6.564827 5.747365 5.815754 4.881619 4.905474 5.382523 4.542103 3.377409 3.858919 2.137970 3.391256 1.081283 2.148813 10.568263 8.189345 7.862180 9.692291 8.575491 10.566914 9.027024 10.447169 6.047529 6.179696 4.537389 5.875949 4.134348 4.940846 2.444551 4.288478 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3381718 0.0899613 0.0828805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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6.406940 1.452840 2.465192 3.600533 1.539971 3.586140 0.000000 4.944333 10.931076 2.351030 1.439822 6.671335 4.407675 4.593830 6.116217 2.275253 1.539769 3.597055 0.000000 2.779456 8.972859 2.466858 2.436085 4.195143 2.895554 3.701522 4.080504 1.538342 3.179800 2.545040 3.018949 0.000000 4.163777 11.823988 2.451112 3.578953 6.628989 5.835229 6.496025 7.549003 3.351763 1.516381 4.723219 2.564621 3.613473 0.000000 1.767855 8.987475 3.057143 3.753703 3.636851 3.642605 4.698731 4.539188 2.597636 3.931739 3.276994 4.176450 1.400264 3.979536 0.000000 4.045692 7.856727 3.635051 2.756735 3.684230 3.332260 3.703909 3.943750 2.530436 3.992304 3.465133 3.310246 1.399455 4.364997 2.383672 0.000000 2.681744 7.979343 4.408752 4.868198 2.358052 4.564849 5.516256 4.870984 3.874680 5.125726 4.509715 5.229267 2.441635 4.933256 1.390671 2.768656 0.000000 4.543113 6.665554 4.833514 4.138326 2.439868 4.321033 4.688451 4.318480 3.830971 5.172528 4.652143 4.557229 2.445209 5.252755 2.778332 1.388292 2.417128 0.000000 3.989132 6.744106 5.134789 5.011532 1.385168 4.841470 5.501184 4.759949 4.346605 5.642588 5.068858 5.377130 2.812171 5.491401 2.398503 2.392445 1.390121 1.391790 0.000000 4.221478 8.730467 4.544996 4.102444 5.413812 1.345284 2.210902 1.325806 3.371729 5.695997 2.512140 5.396947 3.190433 6.553398 3.533338 3.486032 4.112783 4.076295 4.347037 0.000000 6.068665 8.487502 5.559070 4.245137 6.414229 2.094555 1.320810 1.363114 4.211935 6.395963 3.491669 5.629458 4.267908 7.452078 5.086830 4.004590 5.612284 4.643206 5.406199 2.098688 0.000000 6.235374 4.521392 7.477761 7.018674 1.394192 6.550353 6.939526 5.707879 6.555122 7.913266 7.127742 7.427810 5.068464 7.730240 4.750372 4.263780 3.580435 2.901740 2.395482 5.790352 6.433911 0.000000 7.392536 4.025815 8.532477 8.007796 2.379284 7.828767 8.131418 6.993125 7.665993 8.800824 8.369348 8.257296 6.179721 8.476397 5.903635 5.275351 4.711316 3.888925 3.512361 7.132985 7.625018 1.389819 0.000000 6.519726 4.025329 7.700791 7.050585 2.428861 6.081319 6.350083 4.833140 6.608900 8.285630 6.911480 7.705030 5.241797 8.343073 5.056388 4.407076 4.061735 3.212739 2.975237 5.173752 5.623618 1.393255 2.425022 0.000000 8.624246 2.730814 9.664858 8.925476 3.659459 8.599809 8.741217 7.491039 8.691105 9.932173 9.302162 9.253952 7.258465 9.701851 7.097538 6.233125 5.952717 4.879251 4.706787 7.851610 8.075701 2.405036 1.393664 2.799536 0.000000 7.884766 2.731198 8.932190 8.068889 3.689846 7.037646 7.104448 5.520235 7.766851 9.471489 8.007853 8.756450 6.471490 9.579590 6.404850 5.509410 5.449267 4.351897 4.316020 6.118767 6.211002 2.404658 2.797395 1.391727 2.429608 0.000000 8.820009 1.767534 9.824257 8.934561 4.146357 8.234002 8.266193 6.833961 8.716655 10.216468 9.123648 9.461792 7.364624 10.182327 7.291441 6.313784 6.239274 5.050182 5.008616 7.394986 7.431485 2.753867 2.399360 2.400481 1.390559 1.392238 0.000000 4.887137 12.828251 2.047200 2.952748 8.017210 5.322218 5.803491 7.364076 3.076864 1.091434 4.046125 2.183275 4.167217 2.160185 4.899292 5.004060 6.146628 6.230720 6.715348 6.377054 6.994219 8.993430 9.889177 9.328325 11.009971 10.501756 11.270759 0.000000 4.373369 11.459991 2.662037 2.542763 7.451011 2.083928 2.655957 4.252507 2.151470 3.685988 1.088396 3.690022 3.468369 5.023923 4.292409 4.304787 5.565179 5.576098 6.098527 3.319022 3.869399 8.142016 9.359340 7.897137 10.260665 8.938670 10.053818 3.863750 0.000000 2.851186 10.919508 2.559613 3.325164 6.440591 2.065000 3.311155 3.934659 2.154973 3.971006 1.088110 4.329240 2.865592 4.915805 3.119039 4.009163 4.349816 5.037393 5.163301 2.667104 4.144546 7.274860 8.561967 7.090428 9.558241 8.259119 9.405892 4.404071 1.775681 0.000000 5.971275 11.599652 3.182917 2.053416 7.648104 5.053125 5.012885 6.777437 3.172958 2.210457 4.282340 1.088418 4.055471 3.250986 5.254192 4.215374 6.300973 5.451655 6.375644 6.155125 6.105551 8.324125 9.097749 8.562843 10.026299 9.534871 10.209253 2.380030 4.130137 5.094441 0.000000 5.082320 10.216407 3.004255 2.087510 6.006534 4.837239 5.006842 6.260183 2.769041 2.190519 4.222511 1.094416 2.939360 2.601739 4.039074 2.891768 4.856093 3.939480 4.806480 5.635639 5.859763 6.727316 7.435295 7.132162 8.433548 8.159563 8.743042 3.018522 4.520539 4.917712 1.785832 0.000000 5.239064 12.244611 3.392213 4.116212 7.246074 6.680507 7.196308 8.369106 4.199763 2.147529 5.614028 2.833828 4.466131 1.094244 4.935907 4.991285 5.781401 5.828240 6.177826 7.453641 8.165817 8.285603 8.900061 8.967965 10.093108 10.146926 10.645596 2.513751 5.822230 5.911282 3.227522 2.725552 0.000000 3.739030 10.862679 2.710551 3.630953 5.586701 5.631795 6.333618 7.107601 3.259518 2.157316 4.703110 2.799836 3.039742 1.092963 3.259139 3.673743 4.019827 4.367299 4.509776 6.162786 7.136393 6.707053 7.422366 7.394991 8.671120 8.642137 9.198672 3.066575 5.218772 4.873683 3.677960 2.483674 1.776682 0.000000 4.006556 12.550198 2.728160 4.367938 7.104048 6.305511 7.113185 8.078573 3.894549 2.158943 5.077141 3.506288 4.194091 1.092226 4.272279 5.144125 5.238885 5.980071 6.012439 6.974772 8.085406 8.304452 9.083265 8.939802 10.363121 10.232284 10.865346 2.482989 5.357371 5.053216 4.154529 3.669277 1.772741 1.779218 0.000000 4.913251 8.063416 3.872214 2.345448 4.565618 3.382721 3.365056 4.057326 2.688208 4.016593 3.594618 2.961781 2.137894 4.608208 3.364672 1.081455 3.850079 2.133077 3.369952 3.796680 3.755734 4.938949 5.843794 4.966100 6.654708 5.889548 6.656260 4.930352 4.224515 4.373800 3.664105 2.575103 5.084199 4.085264 5.507641 0.000000 2.796104 8.270177 5.110594 5.848311 2.560066 5.364504 6.409316 5.566935 4.752403 5.881368 5.270089 6.164427 3.422497 5.541022 2.157905 3.850458 1.081886 3.393542 2.143604 4.783542 6.451383 3.848724 4.907218 4.405502 6.176390 5.783895 6.525129 6.860123 6.326567 4.921157 7.248235 5.811571 6.408877 4.634391 5.670068 4.931841 0.000000 5.624809 5.874014 5.740345 4.734954 2.709388 4.989617 5.103735 4.692919 4.679039 5.939592 5.477986 5.116545 3.420267 6.026254 3.860240 2.149522 3.400386 1.081936 2.156191 4.729139 4.898168 2.670652 3.416999 2.931543 4.206940 3.814524 4.354074 6.978714 6.334584 5.966512 5.885748 4.397659 6.469233 5.150367 6.836101 2.460022 4.289780 0.000000 3.550637 8.862291 4.576904 4.623230 5.088413 2.130596 3.237168 2.153153 3.611211 5.838868 2.830828 5.784107 3.226295 6.521671 3.121800 3.758859 3.605103 4.181037 4.098347 1.078385 3.156434 5.619233 6.999624 5.101235 7.814522 6.165676 7.438203 6.552094 3.754795 2.575159 6.648316 5.984361 7.498029 6.071825 6.807252 4.323995 4.082402 4.964741 0.000000 7.116980 8.322420 6.478600 4.932724 7.011336 3.134893 2.099246 2.153870 5.116933 7.194223 4.480599 6.270643 5.164463 8.270955 6.045328 4.696062 6.479509 5.227765 6.103433 3.140133 1.078805 6.840915 7.935025 5.928309 8.217554 6.290885 7.460142 7.767538 4.739862 5.192345 6.625789 6.452397 8.906527 7.955994 8.971531 4.285180 7.336991 5.276823 4.169410 0.000000 7.460296 4.888578 8.601404 8.226553 2.587188 8.353491 8.725325 7.748694 7.879561 8.752096 8.731417 8.295991 6.382208 8.248855 6.036463 5.556281 4.828505 4.208781 3.737388 7.749253 8.349113 2.144052 1.082870 3.400365 2.157987 3.880141 3.388475 9.839257 9.718339 8.897374 9.139557 7.407905 8.598082 7.172754 8.819900 6.161349 4.947076 3.829633 7.563624 8.719713 0.000000 5.855991 4.882934 7.088196 6.503823 2.675450 5.184413 5.530629 3.861940 5.959363 7.821574 6.078460 7.304998 4.677883 8.014181 4.484366 4.010402 3.648466 3.046748 2.804456 4.180419 4.782255 2.153056 3.403646 1.082884 3.882383 2.151824 3.386795 8.826750 7.066920 6.208030 8.183093 6.869331 8.730976 7.131918 8.566103 4.611209 4.035348 3.043803 4.080473 5.184475 4.289052 0.000000 9.537272 2.871308 10.528970 9.771815 4.529772 9.616182 9.724667 8.542637 9.596815 10.701271 10.283605 10.002485 8.165467 10.386988 8.013400 7.113164 6.855666 5.766249 5.615217 8.907574 9.077438 3.389058 2.153058 3.881827 1.082304 3.409236 2.154143 11.777974 11.229917 10.558659 10.737952 9.122183 10.698261 9.348415 11.059362 7.490062 7.045603 5.043758 8.878803 9.177858 2.492919 4.964683 0.000000 8.328913 2.870802 9.316819 8.354427 4.573856 7.019571 6.979672 5.254756 8.076606 9.938452 8.132967 9.180135 6.898778 10.187734 6.905543 5.966762 6.070757 4.966703 5.030761 6.043172 5.940346 3.389133 3.879795 2.150554 3.408877 1.082416 2.155451 10.929653 9.013623 8.399545 9.919085 8.674638 10.791961 9.304156 10.844695 6.258724 6.429072 4.461653 6.168076 5.899351 4.962554 2.482878 4.301178 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916557 0.0861098 0.0778317 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2778.6072790126 44 44 44 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 -0.0548920906 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 739 A 712 A 712 1142 739 105 105 2770.6960075063 44 44 44 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 -0.0549568525 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 739 A 712 A 712 1142 739 105 105 2772.2833476227 44 44 44 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 -0.0551037000 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 739 A 712 A 712 1142 739 105 105 2778.6028241716 44 44 44 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 -0.0555161826 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 739 A 712 A 712 1142 739 105 105 2775.9858859861 44 44 44 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 -0.0552718239 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 739 A 712 A 712 1142 739 105 105 2774.0258531718 44 44 44 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 -0.0550993799 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 739 A 712 A 712 1142 739 105 105 2778.8938866771 44 44 44 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 -0.0552740008 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 739 A 712 A 712 1142 739 105 105 2777.3809974064 44 44 44 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 -0.0553125360 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 739 A 712 A 712 1142 739 105 105 2775.3551755406 44 44 44 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 -0.0552012853 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 739 A 712 A 712 1142 739 105 105 2775.5709929604 44 44 44 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 -0.0552160556 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 739 A 712 A 712 1142 739 105 105 2775.5923775494 44 44 44 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 -0.0552181376 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 739 A 712 A 712 1142 739 105 105 2775.5971501991 44 44 44 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 -0.0552207203 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 739 A 712 A 712 1142 739 105 105 2775.1900740663 44 44 44 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 -0.0551873093 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 739 A 712 A 712 1142 739 105 105 2773.1903070441 44 44 44 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 -0.0550417203 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 739 A 712 A 712 1142 739 105 105 2772.5845714876 44 44 44 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 -0.0550055558 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 739 A 712 A 712 1142 739 105 105 2772.1033852292 44 44 44 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 -0.0549800746 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 739 A 712 A 712 1142 739 105 105 2771.3368118847 44 44 44 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 -0.0549433877 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 739 A 712 A 712 1142 739 105 105 2770.5375071072 44 44 44 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 -0.0549107419 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 739 A 712 A 712 1142 739 105 105 2769.6860376041 44 44 44 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 -0.0548746520 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 739 A 712 A 712 1142 739 105 105 2769.3968251142 44 44 44 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 -0.0548673479 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 739 A 712 A 712 1142 739 105 105 2770.2774235285 44 44 44 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 -0.0549007511 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 739 A 712 A 712 1142 739 105 105 2770.6732924015 44 44 44 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 -0.0549294783 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 739 A 712 A 712 1142 739 105 105 2770.5770328719 44 44 44 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 -0.0549179531 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 739 A 712 A 712 1142 739 105 105 2770.3134363960 44 44 44 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 -0.0548999823 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 739 A 712 A 712 1142 739 105 105 2770.1575259603 44 44 44 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 -0.0548966343 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 739 A 712 A 712 1142 739 105 105 2770.1786812951 44 44 44 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 -0.0548964497 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 739 A 712 A 712 1142 739 105 105 2770.5411457201 44 44 44 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 -0.0549160064 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 739 A 712 A 712 1142 739 105 105 2770.1950825869 44 44 44 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 -0.0548980072 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37409150848 -2044.62641612689 -0.252324618409 -2044.92656810377 -0.300151976881 -2044.94771815786 -0.021150054090 -2044.95984496534 -0.012126807483 -2044.96025977422 -0.000414808876 -2044.96032863305 -0.000068858829 -2044.96033162552 -0.000002992473 -2044.96033191477 -0.000000289251 -2044.96033195782 -0.000000043051 -2044.96033196010 -0.000000002281 -2044.96033196066 -0.000000000557 -2044.96033196068 -0.000000000020 -2044.96033196048 0.000000000194 -2044.96033196078 -0.000000000299 -2044.96033196 15 2.039016781767e+03 -1.048109119642e+04 3.561033395557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.71375911e+00 -1.36607905e+00 -7.24645440e-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 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006588570 -0.003876406 0.013958452 -0.011915710 0.009089377 -0.003958506 0.008567093 -0.002138221 0.013438783 0.000502702 0.013576135 -0.009472174 -0.002495506 -0.012063735 0.004152378 0.008882093 -0.004566586 0.008020698 0.006772338 0.006812688 -0.015741691 -0.013491694 0.003044770 0.003470225 -0.009887665 0.004672311 0.006746121 0.006989215 -0.007576541 -0.008165545 0.008198757 0.001197922 0.004526030 0.004567996 -0.007447395 -0.010571611 -0.000909423 -0.001296940 -0.001731163 -0.001396807 -0.005171553 0.000235700 -0.003791371 0.000883487 -0.004238613 0.000148994 0.001581933 -0.004716773 -0.001811886 -0.003365696 0.002679538 -0.000968191 0.000913120 -0.004950109 0.007306827 0.002523348 0.000533957 0.001388535 -0.006942023 0.015642721 -0.011973156 0.010110048 -0.009833582 -0.005994911 0.004478024 -0.003167576 -0.001239796 -0.004641775 -0.000507445 0.003661778 0.003209655 0.003044783 -0.003920002 -0.003074794 -0.002219838 0.000998348 0.004838412 0.001182550 0.006122853 -0.004719067 0.002166548 -0.000117036 0.001176302 0.000892403 -0.000064939 -0.001141910 -0.002117695 -0.000733938 -0.001651331 -0.000908498 0.000338015 0.001253777 0.000393817 -0.001215355 0.000417175 0.001588563 0.001110579 -0.000462029 -0.002207320 -0.001577992 0.001568674 0.000333057 0.001105814 0.000162774 0.002155439 0.001979158 0.000325101 0.000257679 -0.000897659 0.000126562 -0.000038793 -0.001698147 -0.000249704 0.000818654 0.000651558 -0.000476062 -0.000487118 -0.000271190 0.000265216 -0.000468822 0.001295737 -0.000959682 0.000252247 0.000693576 -0.001615213 -0.000506563 -0.001214217 0.000140665 -0.000524812 -0.000283945 0.001069184 0.000043906 0.015741691 0.005259920 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96601723737 -2044.96736553720 -0.001348299828 -2044.96736012174 0.000005415456 -2044.96738087801 -0.000020756267 -2044.96738142207 -0.000000544057 -2044.96738157726 -0.000000155193 -2044.96738158274 -0.000000005479 -2044.96738158357 -0.000000000832 -2044.96738158342 0.000000000146 -2044.96738158352 -0.000000000094 -2044.96738158365 -0.000000000128 -2044.96738158 11 2.038164598626e+03 -1.034835414131e+04 3.495073181959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT213418S Tue Jul 6 12:17:48 2021 1.02741230e+00 -1.77512600e+00 -8.13793854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9673816 8.318E-9 3.059E-6 -2.2320434,-4.1175455,6.3495889,-1.7920146,-3.9625497,7.2481794 C01 [X(C19H17Cl2N3O3)] 1.0141636 -1.8203508 -0.7257438 -0.000002298 0.000004420 0.000003231 0.000001867 -0.000005581 -0.000006164 -0.000001446 -0.000003012 0.000001336 0.000000302 -0.000001072 0.000001886 0.000000318 0.000002211 -0.000004151 -0.000002688 0.000003386 -0.000004640 0.000003989 0.000002005 -0.000003488 -0.000002424 0.000003504 -0.000003428 0.000000366 0.000002616 -0.000000186 0.000001249 0.000001967 0.000005735 0.000001632 0.000003266 -0.000001719 0.000000217 -0.000001209 0.000003537 -0.000002217 0.000001756 -0.000000727 0.000001721 0.000000555 0.000006781 -0.000001089 0.000002559 0.000005604 0.000003019 -0.000001097 0.000000542 0.000000887 0.000002250 0.000001923 -0.000000217 -0.000001281 0.000000554 -0.000003565 -0.000001117 0.000001834 -0.000004190 0.000001236 0.000000461 -0.000003755 -0.000000990 -0.000009097 0.000006116 -0.000001426 0.000004455 -0.000001836 -0.000002741 -0.000001584 -0.000000775 -0.000001199 -0.000003852 0.000002606 -0.000006243 -0.000001440 0.000000718 -0.000002382 -0.000004810 -0.000001444 -0.000001390 -0.000004380 0.000001187 0.000001323 0.000003882 -0.000000980 0.000002560 -0.000001432 -0.000001825 0.000006183 -0.000000437 0.000001547 -0.000002772 0.000002307 0.000001691 -0.000002682 0.000002835 0.000002149 -0.000001178 0.000007166 0.000000822 0.000000409 0.000006097 0.000001092 0.000001993 0.000007651 0.000001216 -0.000001734 -0.000001156 -0.000000226 0.000003275 0.000002982 0.000000481 -0.000002491 -0.000000606 -0.000002368 0.000004381 -0.000002686 -0.000001176 -0.000000595 -0.000006772 0.000001495 -0.000003214 0.000001856 -0.000001213 0.000000181 -0.000003030 0.000001057 -0.000005037 -0.000001390 -0.000002014 -0.000001592 -0.000005478 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES16 PAULAPLA Optimization difenoconazole_RR CONF9 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/difenoconazole_RR/water/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7679 1.7675 1.4166 1.4567 1.4168 1.4398 1.3852 1.3942 1.3631 1.4528 1.3453 1.3208 1.3258 1.3631 1.54 1.5383 1.5398 1.5164 1.0914 1.0884 1.0881 1.0884 1.0944 1.4003 1.3995 1.0942 1.093 1.0922 1.3907 1.3883 1.0815 1.3901 1.0819 1.3918 1.0819 1.0784 1.0788 1.3898 1.3933 1.3937 1.0829 1.3917 1.0829 1.3906 1.0823 1.3922 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.2244 -145.775 90.8828 10.455 -112.288 127.2804 38.5067 152.9109 -84.0052 -31.1767 -151.8574 88.3406 149.0469 -33.358 132.5375 -51.042 172.0494 1.0053 -79.534 41.3889 160.1948 89.7735 -149.3035 -30.4976 -1.2205 179.3303 -171.6329 8.9179 -0.4967 178.9473 0.8478 -179.7316 -0.2012 -179.6349 -172.5112 66.179 -52.8722 74.5577 -46.7521 -165.8033 -48.1918 -169.5016 71.4472 48.5968 -137.114 166.2085 -19.5022 -72.296 101.9932 12.5526 129.4143 -106.1284 133.2395 -109.8989 14.5584 -100.7055 16.1562 140.6135 179.1449 59.4346 -61.4073 62.8602 -56.8501 -177.692 -63.297 176.9928 56.1508 -2.8521 175.0677 -177.2525 0.6673 -175.5285 4.4561 -0.8167 179.1679 177.6269 -1.4966 -0.4199 -179.5434 0.707 -179.6838 -179.2776 0.3317 177.9377 0.2835 -2.9271 179.4187 -177.915 -0.4201 2.4771 179.9719 176.566 -3.4736 0.1454 -179.8942 -176.8648 3.4155 -0.5803 179.7 0.3544 179.9446 -179.6056 -0.0154 0.5042 -179.9365 -179.7762 -0.2169 179.5677 -0.4278 -0.0209 179.9836 179.9996 -0.0049 0.4422 -179.5623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00226 0.00302 0.00418 0.00746 0.00913 0.01100 0.01192 0.01469 0.01686 0.01702 0.01746 0.01765 0.01842 0.01931 0.02095 0.02150 0.02338 0.02409 0.02508 0.02571 0.02684 0.02685 0.02796 0.02913 0.02989 0.03154 0.03652 0.03711 0.04103 0.04256 0.04322 0.04416 0.04760 0.04955 0.05130 0.05814 0.06189 0.06511 0.06956 0.07260 0.08247 0.08813 0.09292 0.10451 0.10775 0.11191 0.11233 0.11299 0.11394 0.11558 0.11602 0.11904 0.12080 0.12250 0.12321 0.12334 0.12459 0.14528 0.14886 0.15282 0.15319 0.15853 0.17493 0.17531 0.18144 0.19181 0.19350 0.19557 0.20668 0.21359 0.21433 0.22111 0.22185 0.22879 0.23478 0.24191 0.24580 0.24717 0.25031 0.25248 0.26302 0.28145 0.28859 0.29509 0.30319 0.30850 0.30925 0.32160 0.33210 0.33359 0.33546 0.33843 0.34165 0.34341 0.34661 0.34942 0.35171 0.35447 0.35977 0.36067 0.36205 0.36281 0.36362 0.36457 0.36533 0.37033 0.37338 0.37530 0.39069 0.39105 0.40787 0.41422 0.41570 0.43084 0.43140 0.44887 0.46364 0.46670 0.46777 0.48849 0.48877 0.50990 0.52104 0.54822 0.56657 Angle between quadratic step and forces= 70.40 degrees. 1 2 0.00028239 0.00000003 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34076 3.34016 2.67702 2.75277 2.67738 2.72087 2.61759 2.63464 2.57592 2.74547 2.54222 2.49597 2.50541 2.57591 2.91012 2.90705 2.90974 2.86554 2.06251 2.05677 2.05623 2.05681 2.06815 2.64612 2.64459 2.06782 2.06540 2.06401 2.62799 2.62349 2.04365 2.62695 2.04447 2.63010 2.04456 2.03785 2.03865 2.62638 2.63287 2.63364 2.04633 2.62998 2.04635 2.62778 2.04526 2.63095 2.04547 1.88925 1.84286 2.07794 2.13211 1.90997 2.22875 1.79043 1.79076 1.83105 1.87026 1.97449 1.89898 1.93695 1.94666 1.80349 1.93813 1.85049 1.99146 1.93733 1.93393 1.96600 1.90836 1.88246 1.89653 1.90157 1.90836 1.81608 1.88168 1.92290 1.97901 1.94430 1.91628 2.16740 2.07447 2.03729 1.91348 1.92833 1.93137 1.89619 1.89096 1.90276 2.13305 2.01938 2.13022 2.13969 2.06756 2.07594 2.08048 2.11275 2.08986 2.07276 2.10228 2.10813 2.03068 2.14589 2.10584 1.92775 2.14121 2.21418 2.00564 2.12447 2.15303 2.04965 2.11592 2.11588 2.08647 2.08971 2.10701 2.08409 2.09942 2.09966 2.07750 2.09961 2.10605 2.07940 2.09820 2.10556 2.08074 2.07947 2.12297 -0.52751 -2.54425 1.58620 0.18247 -1.95979 2.22146 0.67207 2.66880 -1.46617 -0.54414 -2.65041 1.54183 2.60136 -0.58221 2.31322 -0.89085 3.00283 0.01755 -1.38813 0.72237 2.79593 1.56684 -2.60584 -0.53228 -0.02130 3.12990 -2.99556 0.15565 -0.00867 3.12322 0.01480 -3.13691 -0.00351 -3.13522 -3.01089 1.15504 -0.92279 1.30128 -0.81598 -2.89381 -0.84111 -2.95836 1.24699 0.84817 -2.39309 2.90089 -0.34038 -1.26180 1.78012 0.21908 2.25871 -1.85229 2.32547 -1.91810 0.25409 -1.75764 0.28198 2.45417 3.12667 1.03733 -1.07176 1.09712 -0.99222 -3.10131 -1.10474 3.08911 0.98002 -0.04978 3.05551 -3.09364 0.01165 -3.06355 0.07777 -0.01425 3.12707 3.10017 -0.02612 -0.00733 -3.13362 0.01234 -3.13607 -3.12898 0.00579 3.10560 0.00495 -0.05109 3.13145 -3.10520 -0.00733 0.04323 3.14110 3.08166 -0.06063 0.00254 -3.13975 -3.08687 0.05961 -0.01013 3.13636 0.00619 3.14063 -3.13471 -0.00027 0.00880 -3.14048 -3.13769 -0.00379 3.13405 -0.00747 -0.00036 3.14131 3.14159 -0.00009 0.00772 -3.13395 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0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00015 0.00016 0.00013 -0.00019 -0.00019 -0.00020 -0.00003 -0.00001 0.00001 -0.00009 -0.00008 -0.00009 0.00006 0.00004 -0.00012 -0.00011 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00005 0.00007 -0.00005 0.00007 0.00017 0.00016 0.00016 0.00014 0.00014 0.00014 0.00015 0.00015 0.00014 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00016 0.00019 0.00004 0.00007 -0.00016 -0.00013 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00007 -0.00006 -0.00005 -0.00003 0.00009 0.00008 0.00006 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00015 0.00016 0.00013 -0.00019 -0.00019 -0.00020 -0.00003 -0.00001 0.00001 -0.00009 -0.00008 -0.00009 0.00006 0.00004 -0.00012 -0.00011 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00005 0.00007 -0.00005 0.00007 0.00017 0.00016 0.00016 0.00014 0.00014 0.00014 0.00015 0.00015 0.00014 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00016 0.00019 0.00004 0.00007 -0.00016 -0.00013 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 -0.00007 -0.00006 -0.00005 -0.00003 0.00009 0.00008 0.00006 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00004 3.34076 3.34015 2.67703 2.75276 2.67737 2.72086 2.61758 2.63463 2.57592 2.74548 2.54222 2.49597 2.50541 2.57592 2.91012 2.90705 2.90973 2.86554 2.06251 2.05677 2.05623 2.05681 2.06815 2.64612 2.64458 2.06782 2.06540 2.06401 2.62798 2.62350 2.04366 2.62695 2.04447 2.63010 2.04456 2.03785 2.03864 2.62639 2.63287 2.63364 2.04633 2.62998 2.04635 2.62778 2.04526 2.63095 2.04547 1.88927 1.84286 2.07794 2.13210 1.90997 2.22875 1.79043 1.79076 1.83106 1.87028 1.97444 1.89896 1.93695 1.94670 1.80350 1.93810 1.85051 1.99147 1.93732 1.93395 1.96598 1.90836 1.88245 1.89652 1.90158 1.90837 1.81606 1.88169 1.92290 1.97901 1.94430 1.91628 2.16740 2.07448 2.03729 1.91349 1.92832 1.93137 1.89620 1.89096 1.90276 2.13306 2.01939 2.13022 2.13968 2.06756 2.07594 2.08048 2.11274 2.08986 2.07276 2.10228 2.10813 2.03068 2.14589 2.10584 1.92775 2.14122 2.21418 2.00564 2.12448 2.15303 2.04965 2.11592 2.11588 2.08648 2.08970 2.10701 2.08409 2.09942 2.09967 2.07750 2.09962 2.10605 2.07940 2.09821 2.10555 2.08074 2.07947 2.12297 -0.52737 -2.54410 1.58633 0.18228 -1.95998 2.22126 0.67203 2.66878 -1.46615 -0.54422 -2.65049 1.54175 2.60142 -0.58217 2.31310 -0.89096 3.00280 0.01753 -1.38816 0.72233 2.79588 1.56679 -2.60590 -0.53234 -0.02130 3.12991 -2.99554 0.15567 -0.00864 3.12321 0.01480 -3.13690 -0.00353 -3.13521 -3.01088 1.15506 -0.92279 1.30127 -0.81597 -2.89382 -0.84112 -2.95836 1.24698 0.84814 -2.39300 2.90084 -0.34031 -1.26185 1.78019 0.21925 2.25887 -1.85213 2.32561 -1.91796 0.25423 -1.75749 0.28213 2.45431 3.12666 1.03732 -1.07176 1.09712 -0.99222 -3.10130 -1.10473 3.08911 0.98003 -0.04962 3.05570 -3.09360 0.01172 -3.06371 0.07764 -0.01431 3.12705 3.10019 -0.02613 -0.00735 -3.13367 0.01232 -3.13606 -3.12904 0.00577 3.10553 0.00489 -0.05114 3.13141 -3.10511 -0.00726 0.04329 3.14114 3.08169 -0.06060 0.00256 -3.13973 -3.08690 0.05958 -0.01014 3.13634 0.00618 3.14062 -3.13471 -0.00027 0.00879 -3.14051 -3.13769 -0.00380 3.13402 -0.00748 -0.00039 3.14129 -3.14157 -0.00006 0.00776 -3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001081 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176953e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7679 1.7675 1.4166 1.4567 1.4168 1.4398 1.3852 1.3942 1.3631 1.4528 1.3453 1.3208 1.3258 1.3631 1.54 1.5383 1.5398 1.5164 1.0914 1.0884 1.0881 1.0884 1.0944 1.4003 1.3995 1.0942 1.093 1.0922 1.3907 1.3883 1.0815 1.3901 1.0819 1.3918 1.0819 1.0784 1.0788 1.3898 1.3933 1.3937 1.0829 1.3917 1.0829 1.3906 1.0823 1.3922 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.2462 105.5881 119.0569 122.1611 109.4329 127.6978 102.5842 102.603 104.9116 107.1579 113.1298 108.8034 110.9792 111.5356 103.3325 111.0465 106.0253 114.1024 111.0011 110.8062 112.6433 109.3412 107.8568 108.663 108.9517 109.3411 104.0534 107.8125 110.1738 113.389 111.3999 109.7949 124.1827 118.8585 116.7278 109.6344 110.4853 110.6592 108.6437 108.3439 109.0199 122.215 115.7022 122.0528 122.595 118.4626 118.9424 119.2026 121.0514 119.7402 118.7604 120.4517 120.7867 116.3493 122.9506 120.6559 110.4521 122.6824 126.8629 114.9147 121.7234 123.3593 117.4365 121.2334 121.2309 119.5461 119.7314 120.7225 119.4095 120.2881 120.3018 119.0318 120.2989 120.668 119.1408 120.2182 120.6395 119.2178 119.1448 121.6374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.2244 -145.775 90.8828 10.455 -112.288 127.2804 38.5067 152.9109 -84.0052 -31.1767 -151.8574 88.3406 149.0469 -33.358 132.5375 -51.042 172.0494 1.0053 -79.534 41.3889 160.1948 89.7735 -149.3035 -30.4976 -1.2205 179.3303 -171.6329 8.9179 -0.4967 178.9473 0.8478 -179.7316 -0.2012 -179.6349 -172.5112 66.179 -52.8722 74.5577 -46.7521 -165.8033 -48.1918 -169.5016 71.4472 48.5968 -137.114 166.2085 -19.5022 -72.296 101.9932 12.5526 129.4143 -106.1284 133.2395 -109.8989 14.5584 -100.7055 16.1562 140.6135 179.1449 59.4346 -61.4073 62.8602 -56.8501 -177.692 -63.297 176.9928 56.1508 -2.8521 175.0677 -177.2525 0.6673 -175.5285 4.4561 -0.8167 179.1679 177.6269 -1.4966 -0.4199 -179.5434 0.707 -179.6838 -179.2776 0.3317 177.9377 0.2835 -2.9271 179.4187 -177.915 -0.4201 2.4771 179.9719 176.566 -3.4736 0.1454 -179.8942 -176.8648 3.4155 -0.5803 179.7 0.3544 179.9446 -179.6056 -0.0154 0.5042 -179.9365 -179.7762 -0.2169 179.5677 -0.4278 -0.0209 179.9836 -180.0004 -0.0049 0.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2770.1950825869 44 44 44 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 -0.0548980072 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.523599 0.000000 3.035879 11.424100 0.000000 4.591103 10.361544 2.246575 0.000000 5.029417 5.913717 6.475286 6.367548 0.000000 4.260490 9.576776 3.683117 3.028529 6.080181 0.000000 5.533562 9.444703 4.503607 3.164094 6.691380 1.363118 0.000000 5.452459 7.982467 5.655729 4.783173 5.654326 2.194084 2.262639 0.000000 3.215480 10.251980 1.416619 1.416806 5.730813 2.490977 3.230467 4.359019 0.000000 4.164788 11.794112 1.456702 2.349610 6.935925 4.760979 5.307696 6.667738 2.328307 0.000000 3.510618 10.582861 2.380223 2.405277 6.406940 1.452840 2.465192 3.600533 1.539971 3.586140 0.000000 4.944333 10.931076 2.351030 1.439822 6.671335 4.407675 4.593830 6.116217 2.275253 1.539769 3.597055 0.000000 2.779456 8.972859 2.466858 2.436085 4.195143 2.895554 3.701522 4.080504 1.538342 3.179800 2.545040 3.018949 0.000000 4.163777 11.823988 2.451112 3.578953 6.628989 5.835229 6.496025 7.549003 3.351763 1.516381 4.723219 2.564621 3.613473 0.000000 1.767855 8.987475 3.057143 3.753703 3.636851 3.642605 4.698731 4.539188 2.597636 3.931739 3.276994 4.176450 1.400264 3.979536 0.000000 4.045692 7.856727 3.635051 2.756735 3.684230 3.332260 3.703909 3.943750 2.530436 3.992304 3.465133 3.310246 1.399455 4.364997 2.383672 0.000000 2.681744 7.979343 4.408752 4.868198 2.358052 4.564849 5.516256 4.870984 3.874680 5.125726 4.509715 5.229267 2.441635 4.933256 1.390671 2.768656 0.000000 4.543113 6.665554 4.833514 4.138326 2.439868 4.321033 4.688451 4.318480 3.830971 5.172528 4.652143 4.557229 2.445209 5.252755 2.778332 1.388292 2.417128 0.000000 3.989132 6.744106 5.134789 5.011532 1.385168 4.841470 5.501184 4.759949 4.346605 5.642588 5.068858 5.377130 2.812171 5.491401 2.398503 2.392445 1.390121 1.391790 0.000000 4.221478 8.730467 4.544996 4.102444 5.413812 1.345284 2.210902 1.325806 3.371729 5.695997 2.512140 5.396947 3.190433 6.553398 3.533338 3.486032 4.112783 4.076295 4.347037 0.000000 6.068665 8.487502 5.559070 4.245137 6.414229 2.094555 1.320810 1.363114 4.211935 6.395963 3.491669 5.629458 4.267908 7.452078 5.086830 4.004590 5.612284 4.643206 5.406199 2.098688 0.000000 6.235374 4.521392 7.477761 7.018674 1.394192 6.550353 6.939526 5.707879 6.555122 7.913266 7.127742 7.427810 5.068464 7.730240 4.750372 4.263780 3.580435 2.901740 2.395482 5.790352 6.433911 0.000000 7.392536 4.025815 8.532477 8.007796 2.379284 7.828767 8.131418 6.993125 7.665993 8.800824 8.369348 8.257296 6.179721 8.476397 5.903635 5.275351 4.711316 3.888925 3.512361 7.132985 7.625018 1.389819 0.000000 6.519726 4.025329 7.700791 7.050585 2.428861 6.081319 6.350083 4.833140 6.608900 8.285630 6.911480 7.705030 5.241797 8.343073 5.056388 4.407076 4.061735 3.212739 2.975237 5.173752 5.623618 1.393255 2.425022 0.000000 8.624246 2.730814 9.664858 8.925476 3.659459 8.599809 8.741217 7.491039 8.691105 9.932173 9.302162 9.253952 7.258465 9.701851 7.097538 6.233125 5.952717 4.879251 4.706787 7.851610 8.075701 2.405036 1.393664 2.799536 0.000000 7.884766 2.731198 8.932190 8.068889 3.689846 7.037646 7.104448 5.520235 7.766851 9.471489 8.007853 8.756450 6.471490 9.579590 6.404850 5.509410 5.449267 4.351897 4.316020 6.118767 6.211002 2.404658 2.797395 1.391727 2.429608 0.000000 8.820009 1.767534 9.824257 8.934561 4.146357 8.234002 8.266193 6.833961 8.716655 10.216468 9.123648 9.461792 7.364624 10.182327 7.291441 6.313784 6.239274 5.050182 5.008616 7.394986 7.431485 2.753867 2.399360 2.400481 1.390559 1.392238 0.000000 4.887137 12.828251 2.047200 2.952748 8.017210 5.322218 5.803491 7.364076 3.076864 1.091434 4.046125 2.183275 4.167217 2.160185 4.899292 5.004060 6.146628 6.230720 6.715348 6.377054 6.994219 8.993430 9.889177 9.328325 11.009971 10.501756 11.270759 0.000000 4.373369 11.459991 2.662037 2.542763 7.451011 2.083928 2.655957 4.252507 2.151470 3.685988 1.088396 3.690022 3.468369 5.023923 4.292409 4.304787 5.565179 5.576098 6.098527 3.319022 3.869399 8.142016 9.359340 7.897137 10.260665 8.938670 10.053818 3.863750 0.000000 2.851186 10.919508 2.559613 3.325164 6.440591 2.065000 3.311155 3.934659 2.154973 3.971006 1.088110 4.329240 2.865592 4.915805 3.119039 4.009163 4.349816 5.037393 5.163301 2.667104 4.144546 7.274860 8.561967 7.090428 9.558241 8.259119 9.405892 4.404071 1.775681 0.000000 5.971275 11.599652 3.182917 2.053416 7.648104 5.053125 5.012885 6.777437 3.172958 2.210457 4.282340 1.088418 4.055471 3.250986 5.254192 4.215374 6.300973 5.451655 6.375644 6.155125 6.105551 8.324125 9.097749 8.562843 10.026299 9.534871 10.209253 2.380030 4.130137 5.094441 0.000000 5.082320 10.216407 3.004255 2.087510 6.006534 4.837239 5.006842 6.260183 2.769041 2.190519 4.222511 1.094416 2.939360 2.601739 4.039074 2.891768 4.856093 3.939480 4.806480 5.635639 5.859763 6.727316 7.435295 7.132162 8.433548 8.159563 8.743042 3.018522 4.520539 4.917712 1.785832 0.000000 5.239064 12.244611 3.392213 4.116212 7.246074 6.680507 7.196308 8.369106 4.199763 2.147529 5.614028 2.833828 4.466131 1.094244 4.935907 4.991285 5.781401 5.828240 6.177826 7.453641 8.165817 8.285603 8.900061 8.967965 10.093108 10.146926 10.645596 2.513751 5.822230 5.911282 3.227522 2.725552 0.000000 3.739030 10.862679 2.710551 3.630953 5.586701 5.631795 6.333618 7.107601 3.259518 2.157316 4.703110 2.799836 3.039742 1.092963 3.259139 3.673743 4.019827 4.367299 4.509776 6.162786 7.136393 6.707053 7.422366 7.394991 8.671120 8.642137 9.198672 3.066575 5.218772 4.873683 3.677960 2.483674 1.776682 0.000000 4.006556 12.550198 2.728160 4.367938 7.104048 6.305511 7.113185 8.078573 3.894549 2.158943 5.077141 3.506288 4.194091 1.092226 4.272279 5.144125 5.238885 5.980071 6.012439 6.974772 8.085406 8.304452 9.083265 8.939802 10.363121 10.232284 10.865346 2.482989 5.357371 5.053216 4.154529 3.669277 1.772741 1.779218 0.000000 4.913251 8.063416 3.872214 2.345448 4.565618 3.382721 3.365056 4.057326 2.688208 4.016593 3.594618 2.961781 2.137894 4.608208 3.364672 1.081455 3.850079 2.133077 3.369952 3.796680 3.755734 4.938949 5.843794 4.966100 6.654708 5.889548 6.656260 4.930352 4.224515 4.373800 3.664105 2.575103 5.084199 4.085264 5.507641 0.000000 2.796104 8.270177 5.110594 5.848311 2.560066 5.364504 6.409316 5.566935 4.752403 5.881368 5.270089 6.164427 3.422497 5.541022 2.157905 3.850458 1.081886 3.393542 2.143604 4.783542 6.451383 3.848724 4.907218 4.405502 6.176390 5.783895 6.525129 6.860123 6.326567 4.921157 7.248235 5.811571 6.408877 4.634391 5.670068 4.931841 0.000000 5.624809 5.874014 5.740345 4.734954 2.709388 4.989617 5.103735 4.692919 4.679039 5.939592 5.477986 5.116545 3.420267 6.026254 3.860240 2.149522 3.400386 1.081936 2.156191 4.729139 4.898168 2.670652 3.416999 2.931543 4.206940 3.814524 4.354074 6.978714 6.334584 5.966512 5.885748 4.397659 6.469233 5.150367 6.836101 2.460022 4.289780 0.000000 3.550637 8.862291 4.576904 4.623230 5.088413 2.130596 3.237168 2.153153 3.611211 5.838868 2.830828 5.784107 3.226295 6.521671 3.121800 3.758859 3.605103 4.181037 4.098347 1.078385 3.156434 5.619233 6.999624 5.101235 7.814522 6.165676 7.438203 6.552094 3.754795 2.575159 6.648316 5.984361 7.498029 6.071825 6.807252 4.323995 4.082402 4.964741 0.000000 7.116980 8.322420 6.478600 4.932724 7.011336 3.134893 2.099246 2.153870 5.116933 7.194223 4.480599 6.270643 5.164463 8.270955 6.045328 4.696062 6.479509 5.227765 6.103433 3.140133 1.078805 6.840915 7.935025 5.928309 8.217554 6.290885 7.460142 7.767538 4.739862 5.192345 6.625789 6.452397 8.906527 7.955994 8.971531 4.285180 7.336991 5.276823 4.169410 0.000000 7.460296 4.888578 8.601404 8.226553 2.587188 8.353491 8.725325 7.748694 7.879561 8.752096 8.731417 8.295991 6.382208 8.248855 6.036463 5.556281 4.828505 4.208781 3.737388 7.749253 8.349113 2.144052 1.082870 3.400365 2.157987 3.880141 3.388475 9.839257 9.718339 8.897374 9.139557 7.407905 8.598082 7.172754 8.819900 6.161349 4.947076 3.829633 7.563624 8.719713 0.000000 5.855991 4.882934 7.088196 6.503823 2.675450 5.184413 5.530629 3.861940 5.959363 7.821574 6.078460 7.304998 4.677883 8.014181 4.484366 4.010402 3.648466 3.046748 2.804456 4.180419 4.782255 2.153056 3.403646 1.082884 3.882383 2.151824 3.386795 8.826750 7.066920 6.208030 8.183093 6.869331 8.730976 7.131918 8.566103 4.611209 4.035348 3.043803 4.080473 5.184475 4.289052 0.000000 9.537272 2.871308 10.528970 9.771815 4.529772 9.616182 9.724667 8.542637 9.596815 10.701271 10.283605 10.002485 8.165467 10.386988 8.013400 7.113164 6.855666 5.766249 5.615217 8.907574 9.077438 3.389058 2.153058 3.881827 1.082304 3.409236 2.154143 11.777974 11.229917 10.558659 10.737952 9.122183 10.698261 9.348415 11.059362 7.490062 7.045603 5.043758 8.878803 9.177858 2.492919 4.964683 0.000000 8.328913 2.870802 9.316819 8.354427 4.573856 7.019571 6.979672 5.254756 8.076606 9.938452 8.132967 9.180135 6.898778 10.187734 6.905543 5.966762 6.070757 4.966703 5.030761 6.043172 5.940346 3.389133 3.879795 2.150554 3.408877 1.082416 2.155451 10.929653 9.013623 8.399545 9.919085 8.674638 10.791961 9.304156 10.844695 6.258724 6.429072 4.461653 6.168076 5.899351 4.962554 2.482878 4.301178 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916557 0.0861098 0.0778317 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158366 -2044.96738158 1 2.038164598700e+03 -1.034835413803e+04 3.495073178610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13645 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.46D+02 8.55D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.40D+01 1.04D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.75D-01 4.13D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.39D-03 3.75D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.96D-06 2.40D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.85D-08 1.04D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.88D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.78D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.554 -22.739 354.413 29.410 -23.744 341.288 485.151 -21.316 377.909 35.521 -31.564 372.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91120.400S Tue Jul 6 13:52:49 2021 1.02741201e+00 -1.77512565e+00 -8.13794273e-01 4.70553923e+02 -2.27390785e+01 3.54413347e+02 2.94097640e+01 -2.37440184e+01 3.41288065e+02 -7.5654 -0.0025 -0.0022 -0.0019 5.1753 7.8904 12.5929 22.6088 31.7651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3233 22.2167 31.7285 42.1608 47.8920 58.7894 75.9145 89.1313 111.4123 117.1069 164.3049 173.9077 177.7703 186.1882 193.4570 214.8717 247.0802 263.1513 297.1791 305.3579 332.6734 344.9010 365.2119 383.9904 405.7197 416.8555 427.2520 428.0725 457.4004 468.3028 477.7778 516.3302 536.5145 583.5270 598.4892 638.3499 656.8658 668.6449 675.1394 679.5195 690.7519 702.2849 731.1242 737.3556 743.5058 786.6576 822.1989 826.5976 839.9012 855.6899 858.6534 887.1118 889.3747 899.1961 907.2203 910.5262 922.9802 926.6884 958.0950 963.3825 983.4487 986.8882 1013.3128 1024.4992 1025.2398 1038.2848 1066.9387 1074.5134 1087.8706 1089.1283 1128.7362 1128.8851 1130.1938 1163.9639 1169.0190 1182.3671 1189.0792 1205.1844 1213.6379 1238.9214 1244.4198 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #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 difenoconazole_RR CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 739 A 712 A 712 1142 739 105 105 2770.1950825869 44 44 44 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 -0.0548980072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523599 0.000000 3.035879 11.424100 0.000000 4.591103 10.361544 2.246575 0.000000 5.029417 5.913717 6.475286 6.367548 0.000000 4.260490 9.576776 3.683117 3.028529 6.080181 0.000000 5.533562 9.444703 4.503607 3.164094 6.691380 1.363118 0.000000 5.452459 7.982467 5.655729 4.783173 5.654326 2.194084 2.262639 0.000000 3.215480 10.251980 1.416619 1.416806 5.730813 2.490977 3.230467 4.359019 0.000000 4.164788 11.794112 1.456702 2.349610 6.935925 4.760979 5.307696 6.667738 2.328307 0.000000 3.510618 10.582861 2.380223 2.405277 6.406940 1.452840 2.465192 3.600533 1.539971 3.586140 0.000000 4.944333 10.931076 2.351030 1.439822 6.671335 4.407675 4.593830 6.116217 2.275253 1.539769 3.597055 0.000000 2.779456 8.972859 2.466858 2.436085 4.195143 2.895554 3.701522 4.080504 1.538342 3.179800 2.545040 3.018949 0.000000 4.163777 11.823988 2.451112 3.578953 6.628989 5.835229 6.496025 7.549003 3.351763 1.516381 4.723219 2.564621 3.613473 0.000000 1.767855 8.987475 3.057143 3.753703 3.636851 3.642605 4.698731 4.539188 2.597636 3.931739 3.276994 4.176450 1.400264 3.979536 0.000000 4.045692 7.856727 3.635051 2.756735 3.684230 3.332260 3.703909 3.943750 2.530436 3.992304 3.465133 3.310246 1.399455 4.364997 2.383672 0.000000 2.681744 7.979343 4.408752 4.868198 2.358052 4.564849 5.516256 4.870984 3.874680 5.125726 4.509715 5.229267 2.441635 4.933256 1.390671 2.768656 0.000000 4.543113 6.665554 4.833514 4.138326 2.439868 4.321033 4.688451 4.318480 3.830971 5.172528 4.652143 4.557229 2.445209 5.252755 2.778332 1.388292 2.417128 0.000000 3.989132 6.744106 5.134789 5.011532 1.385168 4.841470 5.501184 4.759949 4.346605 5.642588 5.068858 5.377130 2.812171 5.491401 2.398503 2.392445 1.390121 1.391790 0.000000 4.221478 8.730467 4.544996 4.102444 5.413812 1.345284 2.210902 1.325806 3.371729 5.695997 2.512140 5.396947 3.190433 6.553398 3.533338 3.486032 4.112783 4.076295 4.347037 0.000000 6.068665 8.487502 5.559070 4.245137 6.414229 2.094555 1.320810 1.363114 4.211935 6.395963 3.491669 5.629458 4.267908 7.452078 5.086830 4.004590 5.612284 4.643206 5.406199 2.098688 0.000000 6.235374 4.521392 7.477761 7.018674 1.394192 6.550353 6.939526 5.707879 6.555122 7.913266 7.127742 7.427810 5.068464 7.730240 4.750372 4.263780 3.580435 2.901740 2.395482 5.790352 6.433911 0.000000 7.392536 4.025815 8.532477 8.007796 2.379284 7.828767 8.131418 6.993125 7.665993 8.800824 8.369348 8.257296 6.179721 8.476397 5.903635 5.275351 4.711316 3.888925 3.512361 7.132985 7.625018 1.389819 0.000000 6.519726 4.025329 7.700791 7.050585 2.428861 6.081319 6.350083 4.833140 6.608900 8.285630 6.911480 7.705030 5.241797 8.343073 5.056388 4.407076 4.061735 3.212739 2.975237 5.173752 5.623618 1.393255 2.425022 0.000000 8.624246 2.730814 9.664858 8.925476 3.659459 8.599809 8.741217 7.491039 8.691105 9.932173 9.302162 9.253952 7.258465 9.701851 7.097538 6.233125 5.952717 4.879251 4.706787 7.851610 8.075701 2.405036 1.393664 2.799536 0.000000 7.884766 2.731198 8.932190 8.068889 3.689846 7.037646 7.104448 5.520235 7.766851 9.471489 8.007853 8.756450 6.471490 9.579590 6.404850 5.509410 5.449267 4.351897 4.316020 6.118767 6.211002 2.404658 2.797395 1.391727 2.429608 0.000000 8.820009 1.767534 9.824257 8.934561 4.146357 8.234002 8.266193 6.833961 8.716655 10.216468 9.123648 9.461792 7.364624 10.182327 7.291441 6.313784 6.239274 5.050182 5.008616 7.394986 7.431485 2.753867 2.399360 2.400481 1.390559 1.392238 0.000000 4.887137 12.828251 2.047200 2.952748 8.017210 5.322218 5.803491 7.364076 3.076864 1.091434 4.046125 2.183275 4.167217 2.160185 4.899292 5.004060 6.146628 6.230720 6.715348 6.377054 6.994219 8.993430 9.889177 9.328325 11.009971 10.501756 11.270759 0.000000 4.373369 11.459991 2.662037 2.542763 7.451011 2.083928 2.655957 4.252507 2.151470 3.685988 1.088396 3.690022 3.468369 5.023923 4.292409 4.304787 5.565179 5.576098 6.098527 3.319022 3.869399 8.142016 9.359340 7.897137 10.260665 8.938670 10.053818 3.863750 0.000000 2.851186 10.919508 2.559613 3.325164 6.440591 2.065000 3.311155 3.934659 2.154973 3.971006 1.088110 4.329240 2.865592 4.915805 3.119039 4.009163 4.349816 5.037393 5.163301 2.667104 4.144546 7.274860 8.561967 7.090428 9.558241 8.259119 9.405892 4.404071 1.775681 0.000000 5.971275 11.599652 3.182917 2.053416 7.648104 5.053125 5.012885 6.777437 3.172958 2.210457 4.282340 1.088418 4.055471 3.250986 5.254192 4.215374 6.300973 5.451655 6.375644 6.155125 6.105551 8.324125 9.097749 8.562843 10.026299 9.534871 10.209253 2.380030 4.130137 5.094441 0.000000 5.082320 10.216407 3.004255 2.087510 6.006534 4.837239 5.006842 6.260183 2.769041 2.190519 4.222511 1.094416 2.939360 2.601739 4.039074 2.891768 4.856093 3.939480 4.806480 5.635639 5.859763 6.727316 7.435295 7.132162 8.433548 8.159563 8.743042 3.018522 4.520539 4.917712 1.785832 0.000000 5.239064 12.244611 3.392213 4.116212 7.246074 6.680507 7.196308 8.369106 4.199763 2.147529 5.614028 2.833828 4.466131 1.094244 4.935907 4.991285 5.781401 5.828240 6.177826 7.453641 8.165817 8.285603 8.900061 8.967965 10.093108 10.146926 10.645596 2.513751 5.822230 5.911282 3.227522 2.725552 0.000000 3.739030 10.862679 2.710551 3.630953 5.586701 5.631795 6.333618 7.107601 3.259518 2.157316 4.703110 2.799836 3.039742 1.092963 3.259139 3.673743 4.019827 4.367299 4.509776 6.162786 7.136393 6.707053 7.422366 7.394991 8.671120 8.642137 9.198672 3.066575 5.218772 4.873683 3.677960 2.483674 1.776682 0.000000 4.006556 12.550198 2.728160 4.367938 7.104048 6.305511 7.113185 8.078573 3.894549 2.158943 5.077141 3.506288 4.194091 1.092226 4.272279 5.144125 5.238885 5.980071 6.012439 6.974772 8.085406 8.304452 9.083265 8.939802 10.363121 10.232284 10.865346 2.482989 5.357371 5.053216 4.154529 3.669277 1.772741 1.779218 0.000000 4.913251 8.063416 3.872214 2.345448 4.565618 3.382721 3.365056 4.057326 2.688208 4.016593 3.594618 2.961781 2.137894 4.608208 3.364672 1.081455 3.850079 2.133077 3.369952 3.796680 3.755734 4.938949 5.843794 4.966100 6.654708 5.889548 6.656260 4.930352 4.224515 4.373800 3.664105 2.575103 5.084199 4.085264 5.507641 0.000000 2.796104 8.270177 5.110594 5.848311 2.560066 5.364504 6.409316 5.566935 4.752403 5.881368 5.270089 6.164427 3.422497 5.541022 2.157905 3.850458 1.081886 3.393542 2.143604 4.783542 6.451383 3.848724 4.907218 4.405502 6.176390 5.783895 6.525129 6.860123 6.326567 4.921157 7.248235 5.811571 6.408877 4.634391 5.670068 4.931841 0.000000 5.624809 5.874014 5.740345 4.734954 2.709388 4.989617 5.103735 4.692919 4.679039 5.939592 5.477986 5.116545 3.420267 6.026254 3.860240 2.149522 3.400386 1.081936 2.156191 4.729139 4.898168 2.670652 3.416999 2.931543 4.206940 3.814524 4.354074 6.978714 6.334584 5.966512 5.885748 4.397659 6.469233 5.150367 6.836101 2.460022 4.289780 0.000000 3.550637 8.862291 4.576904 4.623230 5.088413 2.130596 3.237168 2.153153 3.611211 5.838868 2.830828 5.784107 3.226295 6.521671 3.121800 3.758859 3.605103 4.181037 4.098347 1.078385 3.156434 5.619233 6.999624 5.101235 7.814522 6.165676 7.438203 6.552094 3.754795 2.575159 6.648316 5.984361 7.498029 6.071825 6.807252 4.323995 4.082402 4.964741 0.000000 7.116980 8.322420 6.478600 4.932724 7.011336 3.134893 2.099246 2.153870 5.116933 7.194223 4.480599 6.270643 5.164463 8.270955 6.045328 4.696062 6.479509 5.227765 6.103433 3.140133 1.078805 6.840915 7.935025 5.928309 8.217554 6.290885 7.460142 7.767538 4.739862 5.192345 6.625789 6.452397 8.906527 7.955994 8.971531 4.285180 7.336991 5.276823 4.169410 0.000000 7.460296 4.888578 8.601404 8.226553 2.587188 8.353491 8.725325 7.748694 7.879561 8.752096 8.731417 8.295991 6.382208 8.248855 6.036463 5.556281 4.828505 4.208781 3.737388 7.749253 8.349113 2.144052 1.082870 3.400365 2.157987 3.880141 3.388475 9.839257 9.718339 8.897374 9.139557 7.407905 8.598082 7.172754 8.819900 6.161349 4.947076 3.829633 7.563624 8.719713 0.000000 5.855991 4.882934 7.088196 6.503823 2.675450 5.184413 5.530629 3.861940 5.959363 7.821574 6.078460 7.304998 4.677883 8.014181 4.484366 4.010402 3.648466 3.046748 2.804456 4.180419 4.782255 2.153056 3.403646 1.082884 3.882383 2.151824 3.386795 8.826750 7.066920 6.208030 8.183093 6.869331 8.730976 7.131918 8.566103 4.611209 4.035348 3.043803 4.080473 5.184475 4.289052 0.000000 9.537272 2.871308 10.528970 9.771815 4.529772 9.616182 9.724667 8.542637 9.596815 10.701271 10.283605 10.002485 8.165467 10.386988 8.013400 7.113164 6.855666 5.766249 5.615217 8.907574 9.077438 3.389058 2.153058 3.881827 1.082304 3.409236 2.154143 11.777974 11.229917 10.558659 10.737952 9.122183 10.698261 9.348415 11.059362 7.490062 7.045603 5.043758 8.878803 9.177858 2.492919 4.964683 0.000000 8.328913 2.870802 9.316819 8.354427 4.573856 7.019571 6.979672 5.254756 8.076606 9.938452 8.132967 9.180135 6.898778 10.187734 6.905543 5.966762 6.070757 4.966703 5.030761 6.043172 5.940346 3.389133 3.879795 2.150554 3.408877 1.082416 2.155451 10.929653 9.013623 8.399545 9.919085 8.674638 10.791961 9.304156 10.844695 6.258724 6.429072 4.461653 6.168076 5.899351 4.962554 2.482878 4.301178 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916557 0.0861098 0.0778317 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158358 -2044.96738158 1 2.038164599042e+03 -1.034835413951e+04 3.495073179741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT747.300S Tue Jul 6 13:53:40 2021 GINC-CIBELES16 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673816 RMSD=3.772e-09 Dipole=1.0141637,-1.820351,-0.7257435 Quadrupole=-2.2320433,-4.1175462,6.3495895,-1.7920146,-3.9625492,7.2481802 PG=C01 [X(C19H17Cl2N3O3)] 0 2.3256393412 -1.6620435095 2.6274574728 0 -6.7872130018 1.2238919098 -1.7740692598 0 4.2283628108 -0.8934866019 0.3901537836 0 3.5337836045 0.4691675337 -1.2553960016 0 -2.1855693167 -1.7825909304 0.4072100466 0 2.3519901142 2.2339822115 0.9034888759 0 2.3072683353 3.1495735213 -0.1053639439 0 0.3926958175 3.2018812407 1.0992986682 0 3.2306846739 0.058660418 0.0663278209 0 4.6342551596 -1.5643084631 -0.8375394573 0 3.4216216663 1.2570831274 1.0143980567 0 3.968238676 -0.720622767 -1.9400387333 0 1.8032959087 -0.5083460708 0.153287647 0 4.2085180803 -3.0196740068 -0.8292235268 0 1.312673288 -1.2408364274 1.2411695258 0 0.8867105325 -0.1880400689 -0.8545564949 0 -0.0150836733 -1.6470373391 1.3188163001 0 -0.443911158 -0.5812563817 -0.8078538324 0 -0.8884973802 -1.3105829471 0.2910117295 0 1.1985216396 2.27291593 1.5947069477 0 1.1198308365 3.7034736373 0.0611472629 0 -3.2297300446 -1.0334732219 -0.1334584135 0 -4.165120199 -1.7063281747 -0.910574585 0 -3.3723579955 0.3217325612 0.15677206 0 -5.2660049404 -1.0150725355 -1.4130854495 0 -4.4654129454 1.0179457381 -0.3505969581 0 -5.39895518 0.3397866079 -1.1296515388 0 5.7213954726 -1.4786453428 -0.8824308905 0 4.3718559241 1.7353031193 0.7842560535 0 3.4389711124 0.8964014079 2.0408439887 0 4.6558046646 -0.4190332719 -2.7280423384 0 3.1093379958 -1.2399576437 -2.3763043165 0 4.5109071738 -3.4965869995 -1.7664985604 0 3.1229884139 -3.1000983119 -0.7306046224 0 4.6816244244 -3.5548534149 -0.0029595875 0 1.2325244719 0.3889045359 -1.7013697092 0 -0.3786726256 -2.2062658456 2.1706047814 0 -1.1217494516 -0.31863072 -1.6091949829 0 1.0012371374 1.626728393 2.4352030284 0 0.7699692447 4.4984591388 -0.5787081154 0 -4.0311410145 -2.7603336505 -1.1196905957 0 -2.6367861656 0.8297509954 0.7679087766 0 -6.0013827463 -1.5267870759 -2.0203333819 0 -4.5885553417 2.0713315207 -0.1341752419 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #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 difenoconazole_RR CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 739 A 712 A 712 1142 739 105 105 2770.1950825869 44 44 44 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 -0.0548980072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523599 0.000000 3.035879 11.424100 0.000000 4.591103 10.361544 2.246575 0.000000 5.029417 5.913717 6.475286 6.367548 0.000000 4.260490 9.576776 3.683117 3.028529 6.080181 0.000000 5.533562 9.444703 4.503607 3.164094 6.691380 1.363118 0.000000 5.452459 7.982467 5.655729 4.783173 5.654326 2.194084 2.262639 0.000000 3.215480 10.251980 1.416619 1.416806 5.730813 2.490977 3.230467 4.359019 0.000000 4.164788 11.794112 1.456702 2.349610 6.935925 4.760979 5.307696 6.667738 2.328307 0.000000 3.510618 10.582861 2.380223 2.405277 6.406940 1.452840 2.465192 3.600533 1.539971 3.586140 0.000000 4.944333 10.931076 2.351030 1.439822 6.671335 4.407675 4.593830 6.116217 2.275253 1.539769 3.597055 0.000000 2.779456 8.972859 2.466858 2.436085 4.195143 2.895554 3.701522 4.080504 1.538342 3.179800 2.545040 3.018949 0.000000 4.163777 11.823988 2.451112 3.578953 6.628989 5.835229 6.496025 7.549003 3.351763 1.516381 4.723219 2.564621 3.613473 0.000000 1.767855 8.987475 3.057143 3.753703 3.636851 3.642605 4.698731 4.539188 2.597636 3.931739 3.276994 4.176450 1.400264 3.979536 0.000000 4.045692 7.856727 3.635051 2.756735 3.684230 3.332260 3.703909 3.943750 2.530436 3.992304 3.465133 3.310246 1.399455 4.364997 2.383672 0.000000 2.681744 7.979343 4.408752 4.868198 2.358052 4.564849 5.516256 4.870984 3.874680 5.125726 4.509715 5.229267 2.441635 4.933256 1.390671 2.768656 0.000000 4.543113 6.665554 4.833514 4.138326 2.439868 4.321033 4.688451 4.318480 3.830971 5.172528 4.652143 4.557229 2.445209 5.252755 2.778332 1.388292 2.417128 0.000000 3.989132 6.744106 5.134789 5.011532 1.385168 4.841470 5.501184 4.759949 4.346605 5.642588 5.068858 5.377130 2.812171 5.491401 2.398503 2.392445 1.390121 1.391790 0.000000 4.221478 8.730467 4.544996 4.102444 5.413812 1.345284 2.210902 1.325806 3.371729 5.695997 2.512140 5.396947 3.190433 6.553398 3.533338 3.486032 4.112783 4.076295 4.347037 0.000000 6.068665 8.487502 5.559070 4.245137 6.414229 2.094555 1.320810 1.363114 4.211935 6.395963 3.491669 5.629458 4.267908 7.452078 5.086830 4.004590 5.612284 4.643206 5.406199 2.098688 0.000000 6.235374 4.521392 7.477761 7.018674 1.394192 6.550353 6.939526 5.707879 6.555122 7.913266 7.127742 7.427810 5.068464 7.730240 4.750372 4.263780 3.580435 2.901740 2.395482 5.790352 6.433911 0.000000 7.392536 4.025815 8.532477 8.007796 2.379284 7.828767 8.131418 6.993125 7.665993 8.800824 8.369348 8.257296 6.179721 8.476397 5.903635 5.275351 4.711316 3.888925 3.512361 7.132985 7.625018 1.389819 0.000000 6.519726 4.025329 7.700791 7.050585 2.428861 6.081319 6.350083 4.833140 6.608900 8.285630 6.911480 7.705030 5.241797 8.343073 5.056388 4.407076 4.061735 3.212739 2.975237 5.173752 5.623618 1.393255 2.425022 0.000000 8.624246 2.730814 9.664858 8.925476 3.659459 8.599809 8.741217 7.491039 8.691105 9.932173 9.302162 9.253952 7.258465 9.701851 7.097538 6.233125 5.952717 4.879251 4.706787 7.851610 8.075701 2.405036 1.393664 2.799536 0.000000 7.884766 2.731198 8.932190 8.068889 3.689846 7.037646 7.104448 5.520235 7.766851 9.471489 8.007853 8.756450 6.471490 9.579590 6.404850 5.509410 5.449267 4.351897 4.316020 6.118767 6.211002 2.404658 2.797395 1.391727 2.429608 0.000000 8.820009 1.767534 9.824257 8.934561 4.146357 8.234002 8.266193 6.833961 8.716655 10.216468 9.123648 9.461792 7.364624 10.182327 7.291441 6.313784 6.239274 5.050182 5.008616 7.394986 7.431485 2.753867 2.399360 2.400481 1.390559 1.392238 0.000000 4.887137 12.828251 2.047200 2.952748 8.017210 5.322218 5.803491 7.364076 3.076864 1.091434 4.046125 2.183275 4.167217 2.160185 4.899292 5.004060 6.146628 6.230720 6.715348 6.377054 6.994219 8.993430 9.889177 9.328325 11.009971 10.501756 11.270759 0.000000 4.373369 11.459991 2.662037 2.542763 7.451011 2.083928 2.655957 4.252507 2.151470 3.685988 1.088396 3.690022 3.468369 5.023923 4.292409 4.304787 5.565179 5.576098 6.098527 3.319022 3.869399 8.142016 9.359340 7.897137 10.260665 8.938670 10.053818 3.863750 0.000000 2.851186 10.919508 2.559613 3.325164 6.440591 2.065000 3.311155 3.934659 2.154973 3.971006 1.088110 4.329240 2.865592 4.915805 3.119039 4.009163 4.349816 5.037393 5.163301 2.667104 4.144546 7.274860 8.561967 7.090428 9.558241 8.259119 9.405892 4.404071 1.775681 0.000000 5.971275 11.599652 3.182917 2.053416 7.648104 5.053125 5.012885 6.777437 3.172958 2.210457 4.282340 1.088418 4.055471 3.250986 5.254192 4.215374 6.300973 5.451655 6.375644 6.155125 6.105551 8.324125 9.097749 8.562843 10.026299 9.534871 10.209253 2.380030 4.130137 5.094441 0.000000 5.082320 10.216407 3.004255 2.087510 6.006534 4.837239 5.006842 6.260183 2.769041 2.190519 4.222511 1.094416 2.939360 2.601739 4.039074 2.891768 4.856093 3.939480 4.806480 5.635639 5.859763 6.727316 7.435295 7.132162 8.433548 8.159563 8.743042 3.018522 4.520539 4.917712 1.785832 0.000000 5.239064 12.244611 3.392213 4.116212 7.246074 6.680507 7.196308 8.369106 4.199763 2.147529 5.614028 2.833828 4.466131 1.094244 4.935907 4.991285 5.781401 5.828240 6.177826 7.453641 8.165817 8.285603 8.900061 8.967965 10.093108 10.146926 10.645596 2.513751 5.822230 5.911282 3.227522 2.725552 0.000000 3.739030 10.862679 2.710551 3.630953 5.586701 5.631795 6.333618 7.107601 3.259518 2.157316 4.703110 2.799836 3.039742 1.092963 3.259139 3.673743 4.019827 4.367299 4.509776 6.162786 7.136393 6.707053 7.422366 7.394991 8.671120 8.642137 9.198672 3.066575 5.218772 4.873683 3.677960 2.483674 1.776682 0.000000 4.006556 12.550198 2.728160 4.367938 7.104048 6.305511 7.113185 8.078573 3.894549 2.158943 5.077141 3.506288 4.194091 1.092226 4.272279 5.144125 5.238885 5.980071 6.012439 6.974772 8.085406 8.304452 9.083265 8.939802 10.363121 10.232284 10.865346 2.482989 5.357371 5.053216 4.154529 3.669277 1.772741 1.779218 0.000000 4.913251 8.063416 3.872214 2.345448 4.565618 3.382721 3.365056 4.057326 2.688208 4.016593 3.594618 2.961781 2.137894 4.608208 3.364672 1.081455 3.850079 2.133077 3.369952 3.796680 3.755734 4.938949 5.843794 4.966100 6.654708 5.889548 6.656260 4.930352 4.224515 4.373800 3.664105 2.575103 5.084199 4.085264 5.507641 0.000000 2.796104 8.270177 5.110594 5.848311 2.560066 5.364504 6.409316 5.566935 4.752403 5.881368 5.270089 6.164427 3.422497 5.541022 2.157905 3.850458 1.081886 3.393542 2.143604 4.783542 6.451383 3.848724 4.907218 4.405502 6.176390 5.783895 6.525129 6.860123 6.326567 4.921157 7.248235 5.811571 6.408877 4.634391 5.670068 4.931841 0.000000 5.624809 5.874014 5.740345 4.734954 2.709388 4.989617 5.103735 4.692919 4.679039 5.939592 5.477986 5.116545 3.420267 6.026254 3.860240 2.149522 3.400386 1.081936 2.156191 4.729139 4.898168 2.670652 3.416999 2.931543 4.206940 3.814524 4.354074 6.978714 6.334584 5.966512 5.885748 4.397659 6.469233 5.150367 6.836101 2.460022 4.289780 0.000000 3.550637 8.862291 4.576904 4.623230 5.088413 2.130596 3.237168 2.153153 3.611211 5.838868 2.830828 5.784107 3.226295 6.521671 3.121800 3.758859 3.605103 4.181037 4.098347 1.078385 3.156434 5.619233 6.999624 5.101235 7.814522 6.165676 7.438203 6.552094 3.754795 2.575159 6.648316 5.984361 7.498029 6.071825 6.807252 4.323995 4.082402 4.964741 0.000000 7.116980 8.322420 6.478600 4.932724 7.011336 3.134893 2.099246 2.153870 5.116933 7.194223 4.480599 6.270643 5.164463 8.270955 6.045328 4.696062 6.479509 5.227765 6.103433 3.140133 1.078805 6.840915 7.935025 5.928309 8.217554 6.290885 7.460142 7.767538 4.739862 5.192345 6.625789 6.452397 8.906527 7.955994 8.971531 4.285180 7.336991 5.276823 4.169410 0.000000 7.460296 4.888578 8.601404 8.226553 2.587188 8.353491 8.725325 7.748694 7.879561 8.752096 8.731417 8.295991 6.382208 8.248855 6.036463 5.556281 4.828505 4.208781 3.737388 7.749253 8.349113 2.144052 1.082870 3.400365 2.157987 3.880141 3.388475 9.839257 9.718339 8.897374 9.139557 7.407905 8.598082 7.172754 8.819900 6.161349 4.947076 3.829633 7.563624 8.719713 0.000000 5.855991 4.882934 7.088196 6.503823 2.675450 5.184413 5.530629 3.861940 5.959363 7.821574 6.078460 7.304998 4.677883 8.014181 4.484366 4.010402 3.648466 3.046748 2.804456 4.180419 4.782255 2.153056 3.403646 1.082884 3.882383 2.151824 3.386795 8.826750 7.066920 6.208030 8.183093 6.869331 8.730976 7.131918 8.566103 4.611209 4.035348 3.043803 4.080473 5.184475 4.289052 0.000000 9.537272 2.871308 10.528970 9.771815 4.529772 9.616182 9.724667 8.542637 9.596815 10.701271 10.283605 10.002485 8.165467 10.386988 8.013400 7.113164 6.855666 5.766249 5.615217 8.907574 9.077438 3.389058 2.153058 3.881827 1.082304 3.409236 2.154143 11.777974 11.229917 10.558659 10.737952 9.122183 10.698261 9.348415 11.059362 7.490062 7.045603 5.043758 8.878803 9.177858 2.492919 4.964683 0.000000 8.328913 2.870802 9.316819 8.354427 4.573856 7.019571 6.979672 5.254756 8.076606 9.938452 8.132967 9.180135 6.898778 10.187734 6.905543 5.966762 6.070757 4.966703 5.030761 6.043172 5.940346 3.389133 3.879795 2.150554 3.408877 1.082416 2.155451 10.929653 9.013623 8.399545 9.919085 8.674638 10.791961 9.304156 10.844695 6.258724 6.429072 4.461653 6.168076 5.899351 4.962554 2.482878 4.301178 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916557 0.0861098 0.0778317 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.16D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96738158358 -2044.96738158 1 2.038164599042e+03 -1.034835413951e+04 3.495073179741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6427 267.05 0.0338 0.000 103 107 0.13997 105 106 0.66388 -2044.79676456 2 Singlet-A 4.8982 253.12 0.3430 0.000 105 107 0.68871 3 Singlet-A 4.9871 248.61 0.0111 0.000 101 107 0.15465 101 109 -0.10469 102 107 0.10574 103 106 -0.11602 103 107 0.17642 103 109 0.10963 104 106 -0.19596 105 108 0.55536 105 109 0.14202 4 Singlet-A 5.3041 233.75 0.0036 0.000 103 106 0.22387 103 107 -0.14072 104 106 0.43498 105 108 0.35911 105 109 -0.30134 5 Singlet-A 5.3794 230.48 0.0067 0.000 104 106 0.30049 104 107 0.31141 105 109 0.52264 6 Singlet-A 5.5144 224.84 0.0754 0.000 103 106 -0.14425 103 107 0.16036 104 106 0.17798 104 107 -0.11757 104 108 -0.18228 104 110 -0.12381 105 110 0.56510 7 Singlet-A 5.5308 224.17 0.1663 0.000 101 107 0.12719 103 106 0.12173 103 107 -0.21804 103 108 0.12737 104 106 -0.19033 104 107 0.21944 104 108 0.32642 105 106 0.13684 105 110 0.38582 8 Singlet-A 5.5930 221.68 0.0415 0.000 103 106 0.47602 103 107 0.28925 104 106 -0.18979 104 107 0.23821 104 108 -0.21909 9 Singlet-A 5.7093 217.16 0.0157 0.000 102 106 -0.31387 102 107 0.10687 102 108 -0.10458 103 106 0.17111 104 107 -0.25761 105 111 0.22541 105 112 0.36113 105 113 -0.16317 10 Singlet-A 5.7189 216.80 0.0105 0.000 102 106 0.35654 102 107 -0.10159 102 108 0.13625 103 106 -0.18003 104 107 0.15772 105 111 0.23800 105 112 0.36552 105 113 -0.16326 PT40998.600S Tue Jul 6 14:36:31 2021 GINC-CIBELES16 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9673816 RMSD=4.454e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.3256393412 -1.6620435095 2.6274574728 0 -6.7872130018 1.2238919098 -1.7740692598 0 4.2283628108 -0.8934866019 0.3901537836 0 3.5337836045 0.4691675337 -1.2553960016 0 -2.1855693167 -1.7825909304 0.4072100466 0 2.3519901142 2.2339822115 0.9034888759 0 2.3072683353 3.1495735213 -0.1053639439 0 0.3926958175 3.2018812407 1.0992986682 0 3.2306846739 0.058660418 0.0663278209 0 4.6342551596 -1.5643084631 -0.8375394573 0 3.4216216663 1.2570831274 1.0143980567 0 3.968238676 -0.720622767 -1.9400387333 0 1.8032959087 -0.5083460708 0.153287647 0 4.2085180803 -3.0196740068 -0.8292235268 0 1.312673288 -1.2408364274 1.2411695258 0 0.8867105325 -0.1880400689 -0.8545564949 0 -0.0150836733 -1.6470373391 1.3188163001 0 -0.443911158 -0.5812563817 -0.8078538324 0 -0.8884973802 -1.3105829471 0.2910117295 0 1.1985216396 2.27291593 1.5947069477 0 1.1198308365 3.7034736373 0.0611472629 0 -3.2297300446 -1.0334732219 -0.1334584135 0 -4.165120199 -1.7063281747 -0.910574585 0 -3.3723579955 0.3217325612 0.15677206 0 -5.2660049404 -1.0150725355 -1.4130854495 0 -4.4654129454 1.0179457381 -0.3505969581 0 -5.39895518 0.3397866079 -1.1296515388 0 5.7213954726 -1.4786453428 -0.8824308905 0 4.3718559241 1.7353031193 0.7842560535 0 3.4389711124 0.8964014079 2.0408439887 0 4.6558046646 -0.4190332719 -2.7280423384 0 3.1093379958 -1.2399576437 -2.3763043165 0 4.5109071738 -3.4965869995 -1.7664985604 0 3.1229884139 -3.1000983119 -0.7306046224 0 4.6816244244 -3.5548534149 -0.0029595875 0 1.2325244719 0.3889045359 -1.7013697092 0 -0.3786726256 -2.2062658456 2.1706047814 0 -1.1217494516 -0.31863072 -1.6091949829 0 1.0012371374 1.626728393 2.4352030284 0 0.7699692447 4.4984591388 -0.5787081154 0 -4.0311410145 -2.7603336505 -1.1196905957 0 -2.6367861656 0.8297509954 0.7679087766 0 -6.0013827463 -1.5267870759 -2.0203333819 0 -4.5885553417 2.0713315207 -0.1341752419 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF9 #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 difenoconazole_RR CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1384 A 1222 A 1222 1787 1384 105 105 2770.1950825869 44 44 44 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 -0.0548980072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.523599 0.000000 3.035879 11.424100 0.000000 4.591103 10.361544 2.246575 0.000000 5.029417 5.913717 6.475286 6.367548 0.000000 4.260490 9.576776 3.683117 3.028529 6.080181 0.000000 5.533562 9.444703 4.503607 3.164094 6.691380 1.363118 0.000000 5.452459 7.982467 5.655729 4.783173 5.654326 2.194084 2.262639 0.000000 3.215480 10.251980 1.416619 1.416806 5.730813 2.490977 3.230467 4.359019 0.000000 4.164788 11.794112 1.456702 2.349610 6.935925 4.760979 5.307696 6.667738 2.328307 0.000000 3.510618 10.582861 2.380223 2.405277 6.406940 1.452840 2.465192 3.600533 1.539971 3.586140 0.000000 4.944333 10.931076 2.351030 1.439822 6.671335 4.407675 4.593830 6.116217 2.275253 1.539769 3.597055 0.000000 2.779456 8.972859 2.466858 2.436085 4.195143 2.895554 3.701522 4.080504 1.538342 3.179800 2.545040 3.018949 0.000000 4.163777 11.823988 2.451112 3.578953 6.628989 5.835229 6.496025 7.549003 3.351763 1.516381 4.723219 2.564621 3.613473 0.000000 1.767855 8.987475 3.057143 3.753703 3.636851 3.642605 4.698731 4.539188 2.597636 3.931739 3.276994 4.176450 1.400264 3.979536 0.000000 4.045692 7.856727 3.635051 2.756735 3.684230 3.332260 3.703909 3.943750 2.530436 3.992304 3.465133 3.310246 1.399455 4.364997 2.383672 0.000000 2.681744 7.979343 4.408752 4.868198 2.358052 4.564849 5.516256 4.870984 3.874680 5.125726 4.509715 5.229267 2.441635 4.933256 1.390671 2.768656 0.000000 4.543113 6.665554 4.833514 4.138326 2.439868 4.321033 4.688451 4.318480 3.830971 5.172528 4.652143 4.557229 2.445209 5.252755 2.778332 1.388292 2.417128 0.000000 3.989132 6.744106 5.134789 5.011532 1.385168 4.841470 5.501184 4.759949 4.346605 5.642588 5.068858 5.377130 2.812171 5.491401 2.398503 2.392445 1.390121 1.391790 0.000000 4.221478 8.730467 4.544996 4.102444 5.413812 1.345284 2.210902 1.325806 3.371729 5.695997 2.512140 5.396947 3.190433 6.553398 3.533338 3.486032 4.112783 4.076295 4.347037 0.000000 6.068665 8.487502 5.559070 4.245137 6.414229 2.094555 1.320810 1.363114 4.211935 6.395963 3.491669 5.629458 4.267908 7.452078 5.086830 4.004590 5.612284 4.643206 5.406199 2.098688 0.000000 6.235374 4.521392 7.477761 7.018674 1.394192 6.550353 6.939526 5.707879 6.555122 7.913266 7.127742 7.427810 5.068464 7.730240 4.750372 4.263780 3.580435 2.901740 2.395482 5.790352 6.433911 0.000000 7.392536 4.025815 8.532477 8.007796 2.379284 7.828767 8.131418 6.993125 7.665993 8.800824 8.369348 8.257296 6.179721 8.476397 5.903635 5.275351 4.711316 3.888925 3.512361 7.132985 7.625018 1.389819 0.000000 6.519726 4.025329 7.700791 7.050585 2.428861 6.081319 6.350083 4.833140 6.608900 8.285630 6.911480 7.705030 5.241797 8.343073 5.056388 4.407076 4.061735 3.212739 2.975237 5.173752 5.623618 1.393255 2.425022 0.000000 8.624246 2.730814 9.664858 8.925476 3.659459 8.599809 8.741217 7.491039 8.691105 9.932173 9.302162 9.253952 7.258465 9.701851 7.097538 6.233125 5.952717 4.879251 4.706787 7.851610 8.075701 2.405036 1.393664 2.799536 0.000000 7.884766 2.731198 8.932190 8.068889 3.689846 7.037646 7.104448 5.520235 7.766851 9.471489 8.007853 8.756450 6.471490 9.579590 6.404850 5.509410 5.449267 4.351897 4.316020 6.118767 6.211002 2.404658 2.797395 1.391727 2.429608 0.000000 8.820009 1.767534 9.824257 8.934561 4.146357 8.234002 8.266193 6.833961 8.716655 10.216468 9.123648 9.461792 7.364624 10.182327 7.291441 6.313784 6.239274 5.050182 5.008616 7.394986 7.431485 2.753867 2.399360 2.400481 1.390559 1.392238 0.000000 4.887137 12.828251 2.047200 2.952748 8.017210 5.322218 5.803491 7.364076 3.076864 1.091434 4.046125 2.183275 4.167217 2.160185 4.899292 5.004060 6.146628 6.230720 6.715348 6.377054 6.994219 8.993430 9.889177 9.328325 11.009971 10.501756 11.270759 0.000000 4.373369 11.459991 2.662037 2.542763 7.451011 2.083928 2.655957 4.252507 2.151470 3.685988 1.088396 3.690022 3.468369 5.023923 4.292409 4.304787 5.565179 5.576098 6.098527 3.319022 3.869399 8.142016 9.359340 7.897137 10.260665 8.938670 10.053818 3.863750 0.000000 2.851186 10.919508 2.559613 3.325164 6.440591 2.065000 3.311155 3.934659 2.154973 3.971006 1.088110 4.329240 2.865592 4.915805 3.119039 4.009163 4.349816 5.037393 5.163301 2.667104 4.144546 7.274860 8.561967 7.090428 9.558241 8.259119 9.405892 4.404071 1.775681 0.000000 5.971275 11.599652 3.182917 2.053416 7.648104 5.053125 5.012885 6.777437 3.172958 2.210457 4.282340 1.088418 4.055471 3.250986 5.254192 4.215374 6.300973 5.451655 6.375644 6.155125 6.105551 8.324125 9.097749 8.562843 10.026299 9.534871 10.209253 2.380030 4.130137 5.094441 0.000000 5.082320 10.216407 3.004255 2.087510 6.006534 4.837239 5.006842 6.260183 2.769041 2.190519 4.222511 1.094416 2.939360 2.601739 4.039074 2.891768 4.856093 3.939480 4.806480 5.635639 5.859763 6.727316 7.435295 7.132162 8.433548 8.159563 8.743042 3.018522 4.520539 4.917712 1.785832 0.000000 5.239064 12.244611 3.392213 4.116212 7.246074 6.680507 7.196308 8.369106 4.199763 2.147529 5.614028 2.833828 4.466131 1.094244 4.935907 4.991285 5.781401 5.828240 6.177826 7.453641 8.165817 8.285603 8.900061 8.967965 10.093108 10.146926 10.645596 2.513751 5.822230 5.911282 3.227522 2.725552 0.000000 3.739030 10.862679 2.710551 3.630953 5.586701 5.631795 6.333618 7.107601 3.259518 2.157316 4.703110 2.799836 3.039742 1.092963 3.259139 3.673743 4.019827 4.367299 4.509776 6.162786 7.136393 6.707053 7.422366 7.394991 8.671120 8.642137 9.198672 3.066575 5.218772 4.873683 3.677960 2.483674 1.776682 0.000000 4.006556 12.550198 2.728160 4.367938 7.104048 6.305511 7.113185 8.078573 3.894549 2.158943 5.077141 3.506288 4.194091 1.092226 4.272279 5.144125 5.238885 5.980071 6.012439 6.974772 8.085406 8.304452 9.083265 8.939802 10.363121 10.232284 10.865346 2.482989 5.357371 5.053216 4.154529 3.669277 1.772741 1.779218 0.000000 4.913251 8.063416 3.872214 2.345448 4.565618 3.382721 3.365056 4.057326 2.688208 4.016593 3.594618 2.961781 2.137894 4.608208 3.364672 1.081455 3.850079 2.133077 3.369952 3.796680 3.755734 4.938949 5.843794 4.966100 6.654708 5.889548 6.656260 4.930352 4.224515 4.373800 3.664105 2.575103 5.084199 4.085264 5.507641 0.000000 2.796104 8.270177 5.110594 5.848311 2.560066 5.364504 6.409316 5.566935 4.752403 5.881368 5.270089 6.164427 3.422497 5.541022 2.157905 3.850458 1.081886 3.393542 2.143604 4.783542 6.451383 3.848724 4.907218 4.405502 6.176390 5.783895 6.525129 6.860123 6.326567 4.921157 7.248235 5.811571 6.408877 4.634391 5.670068 4.931841 0.000000 5.624809 5.874014 5.740345 4.734954 2.709388 4.989617 5.103735 4.692919 4.679039 5.939592 5.477986 5.116545 3.420267 6.026254 3.860240 2.149522 3.400386 1.081936 2.156191 4.729139 4.898168 2.670652 3.416999 2.931543 4.206940 3.814524 4.354074 6.978714 6.334584 5.966512 5.885748 4.397659 6.469233 5.150367 6.836101 2.460022 4.289780 0.000000 3.550637 8.862291 4.576904 4.623230 5.088413 2.130596 3.237168 2.153153 3.611211 5.838868 2.830828 5.784107 3.226295 6.521671 3.121800 3.758859 3.605103 4.181037 4.098347 1.078385 3.156434 5.619233 6.999624 5.101235 7.814522 6.165676 7.438203 6.552094 3.754795 2.575159 6.648316 5.984361 7.498029 6.071825 6.807252 4.323995 4.082402 4.964741 0.000000 7.116980 8.322420 6.478600 4.932724 7.011336 3.134893 2.099246 2.153870 5.116933 7.194223 4.480599 6.270643 5.164463 8.270955 6.045328 4.696062 6.479509 5.227765 6.103433 3.140133 1.078805 6.840915 7.935025 5.928309 8.217554 6.290885 7.460142 7.767538 4.739862 5.192345 6.625789 6.452397 8.906527 7.955994 8.971531 4.285180 7.336991 5.276823 4.169410 0.000000 7.460296 4.888578 8.601404 8.226553 2.587188 8.353491 8.725325 7.748694 7.879561 8.752096 8.731417 8.295991 6.382208 8.248855 6.036463 5.556281 4.828505 4.208781 3.737388 7.749253 8.349113 2.144052 1.082870 3.400365 2.157987 3.880141 3.388475 9.839257 9.718339 8.897374 9.139557 7.407905 8.598082 7.172754 8.819900 6.161349 4.947076 3.829633 7.563624 8.719713 0.000000 5.855991 4.882934 7.088196 6.503823 2.675450 5.184413 5.530629 3.861940 5.959363 7.821574 6.078460 7.304998 4.677883 8.014181 4.484366 4.010402 3.648466 3.046748 2.804456 4.180419 4.782255 2.153056 3.403646 1.082884 3.882383 2.151824 3.386795 8.826750 7.066920 6.208030 8.183093 6.869331 8.730976 7.131918 8.566103 4.611209 4.035348 3.043803 4.080473 5.184475 4.289052 0.000000 9.537272 2.871308 10.528970 9.771815 4.529772 9.616182 9.724667 8.542637 9.596815 10.701271 10.283605 10.002485 8.165467 10.386988 8.013400 7.113164 6.855666 5.766249 5.615217 8.907574 9.077438 3.389058 2.153058 3.881827 1.082304 3.409236 2.154143 11.777974 11.229917 10.558659 10.737952 9.122183 10.698261 9.348415 11.059362 7.490062 7.045603 5.043758 8.878803 9.177858 2.492919 4.964683 0.000000 8.328913 2.870802 9.316819 8.354427 4.573856 7.019571 6.979672 5.254756 8.076606 9.938452 8.132967 9.180135 6.898778 10.187734 6.905543 5.966762 6.070757 4.966703 5.030761 6.043172 5.940346 3.389133 3.879795 2.150554 3.408877 1.082416 2.155451 10.929653 9.013623 8.399545 9.919085 8.674638 10.791961 9.304156 10.844695 6.258724 6.429072 4.461653 6.168076 5.899351 4.962554 2.482878 4.301178 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916557 0.0861098 0.0778317 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= 1222 RedAO= T EigKep= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.51D-07 NBFU= 1216 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= 1363 1363 1363 1363 1363 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97223766561 -2045.05502978575 -0.082792120141 -2045.05496579227 0.000063993480 -2045.05555542104 -0.000589628769 -2045.05560634939 -0.000050928349 -2045.05561314305 -0.000006793658 -2045.05561374254 -0.000000599493 -2045.05561377838 -0.000000035840 -2045.05561378545 -0.000000007066 -2045.05561378575 -0.000000000301 -2045.05561378558 0.000000000166 -2045.05561378553 0.000000000052 -2045.05561378547 0.000000000062 -2045.05561379 13 2.037760015327e+03 -1.034850656358e+04 3.495541955326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT35686S Tue Jul 6 15:13:46 2021 GINC-CIBELES16 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RRCONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0556138 RMSD=2.389e-09 Dipole=1.024202,-1.817431,-0.6765446 Quadrupole=-2.3558263,-3.878123,6.2339493,-1.3774393,-3.9845027,7.05212 PG=C01 [X(C19H17Cl2N3O3)] 0 2.3256393412 -1.6620435095 2.6274574728 0 -6.7872130018 1.2238919098 -1.7740692598 0 4.2283628108 -0.8934866019 0.3901537836 0 3.5337836045 0.4691675337 -1.2553960016 0 -2.1855693167 -1.7825909304 0.4072100466 0 2.3519901142 2.2339822115 0.9034888759 0 2.3072683353 3.1495735213 -0.1053639439 0 0.3926958175 3.2018812407 1.0992986682 0 3.2306846739 0.058660418 0.0663278209 0 4.6342551596 -1.5643084631 -0.8375394573 0 3.4216216663 1.2570831274 1.0143980567 0 3.968238676 -0.720622767 -1.9400387333 0 1.8032959087 -0.5083460708 0.153287647 0 4.2085180803 -3.0196740068 -0.8292235268 0 1.312673288 -1.2408364274 1.2411695258 0 0.8867105325 -0.1880400689 -0.8545564949 0 -0.0150836733 -1.6470373391 1.3188163001 0 -0.443911158 -0.5812563817 -0.8078538324 0 -0.8884973802 -1.3105829471 0.2910117295 0 1.1985216396 2.27291593 1.5947069477 0 1.1198308365 3.7034736373 0.0611472629 0 -3.2297300446 -1.0334732219 -0.1334584135 0 -4.165120199 -1.7063281747 -0.910574585 0 -3.3723579955 0.3217325612 0.15677206 0 -5.2660049404 -1.0150725355 -1.4130854495 0 -4.4654129454 1.0179457381 -0.3505969581 0 -5.39895518 0.3397866079 -1.1296515388 0 5.7213954726 -1.4786453428 -0.8824308905 0 4.3718559241 1.7353031193 0.7842560535 0 3.4389711124 0.8964014079 2.0408439887 0 4.6558046646 -0.4190332719 -2.7280423384 0 3.1093379958 -1.2399576437 -2.3763043165 0 4.5109071738 -3.4965869995 -1.7664985604 0 3.1229884139 -3.1000983119 -0.7306046224 0 4.6816244244 -3.5548534149 -0.0029595875 0 1.2325244719 0.3889045359 -1.7013697092 0 -0.3786726256 -2.2062658456 2.1706047814 0 -1.1217494516 -0.31863072 -1.6091949829 0 1.0012371374 1.626728393 2.4352030284 0 0.7699692447 4.4984591388 -0.5787081154 0 -4.0311410145 -2.7603336505 -1.1196905957 0 -2.6367861656 0.8297509954 0.7679087766 0 -6.0013827463 -1.5267870759 -2.0203333819 0 -4.5885553417 2.0713315207 -0.1341752419