Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization difenoconazole_RR CONF62 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-2508603/Gau-7815.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508603/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF62/o #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 CONF62 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 1.7331 1.732 1.3947 1.4262 1.3965 1.4174 1.3648 1.3731 1.3355 1.4387 1.333 1.306 1.3102 1.3462 1.5279 1.5289 1.5357 1.512 1.0923 1.089 1.0882 1.0889 1.0957 1.3931 1.3929 1.0896 1.0911 1.0907 1.3867 1.3826 1.0809 1.3869 1.0818 1.3856 1.0817 1.0778 1.0787 1.3885 1.3854 1.3852 1.0822 1.3866 1.0818 1.3864 1.0811 1.3852 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.5815 106.4228 120.0407 122.0581 109.6991 127.9412 102.2694 101.8641 105.3605 109.5606 112.2328 108.93 110.8916 109.7416 103.2803 112.0592 107.0768 113.592 110.9315 109.5937 111.99 108.8506 108.4283 110.0206 110.0435 107.3802 104.1762 108.6118 111.1492 112.984 111.5457 108.326 123.8402 119.3943 116.7511 111.2972 109.6534 111.8104 107.6103 108.4568 107.8614 121.7892 116.0431 122.1661 122.3894 119.4037 118.2064 119.1967 119.6506 121.1515 119.2138 120.4165 120.3692 122.4605 117.2385 120.2623 110.5845 123.1652 126.2381 115.5766 121.4208 123.0024 121.7052 117.4993 120.724 119.5697 121.0961 119.3333 119.7342 120.2739 119.9912 119.5711 119.661 120.7659 119.4418 119.7858 120.7698 119.4635 119.583 120.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -30.6655 -147.7073 90.1185 13.2407 -109.3983 130.4025 36.1496 153.6188 -85.5088 -27.0374 -147.7032 93.2178 33.5206 -148.7392 47.4643 -135.5912 -174.9358 -0.7768 93.0066 -145.1219 -28.605 -80.0153 41.8562 158.373 0.7821 179.5792 174.5035 -6.6995 0.5548 -179.3062 -0.4045 -179.156 -0.1097 179.7488 57.5461 -63.6525 178.2251 -57.2283 -178.4269 63.4507 -178.803 59.9983 -58.1241 44.2773 -137.1551 161.8147 -19.6177 -77.7939 100.7737 8.4056 126.0966 -111.5826 130.017 -112.292 10.0289 -106.0079 11.6831 134.0039 -60.5076 -179.456 60.9587 -177.087 63.9645 -55.6207 58.2149 -60.7336 179.6812 0.7885 -179.6966 -177.8139 1.701 -179.7063 0.0242 -1.0386 178.6918 178.3753 -2.0105 -1.1657 178.4485 -0.1467 -179.8876 -179.8802 0.3788 177.5739 -0.0998 -2.0344 -179.7081 -177.0564 0.736 2.6847 -179.5229 177.3767 -2.2856 0.5296 -179.1326 -176.8813 2.8123 0.0947 179.7883 -0.5462 179.9632 179.1221 -0.3686 -0.6935 179.8854 179.6121 0.191 -179.9226 -0.056 -0.4377 179.4289 -179.4544 0.6791 -0.0392 -179.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2719.6615600216 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= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.29D-07 NBFU= 709 Berny optimization. local minimum Step number 55 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00251 0.00419 0.00452 0.00594 0.00736 0.01103 0.01409 0.01501 0.01926 0.02091 0.02171 0.02238 0.02245 0.02259 0.02266 0.02272 0.02277 0.02280 0.02286 0.02297 0.02309 0.02339 0.02377 0.02451 0.02606 0.02654 0.02705 0.03685 0.03985 0.04500 0.04652 0.05055 0.05339 0.05618 0.05651 0.05765 0.05876 0.06645 0.07051 0.08337 0.09441 0.10006 0.10812 0.11095 0.11302 0.12495 0.14643 0.15590 0.15644 0.15796 0.15944 0.15951 0.15989 0.15994 0.16003 0.16027 0.16043 0.16119 0.16151 0.17112 0.18935 0.20817 0.21847 0.22290 0.22308 0.23016 0.23363 0.23540 0.23629 0.24356 0.24561 0.24917 0.25069 0.25807 0.25947 0.26630 0.27412 0.29545 0.31608 0.31994 0.32279 0.33208 0.34033 0.34236 0.34599 0.34738 0.34828 0.34921 0.35013 0.35085 0.35219 0.35730 0.35785 0.35815 0.35865 0.35898 0.35978 0.36169 0.36226 0.36361 0.37570 0.38789 0.39328 0.41023 0.42825 0.43372 0.43542 0.44167 0.44703 0.46505 0.47156 0.47988 0.48110 0.48172 0.48361 0.48845 0.49338 0.50081 0.53538 0.53935 0.55629 0.57543 0.59466 0.61136 0.63611 -2.19952773e-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 3.34665 3.33869 2.69755 2.74785 2.68261 2.71702 2.61008 2.64241 2.57577 2.74374 2.54030 2.49598 2.50704 2.57592 2.91587 2.89666 2.86901 2.85548 2.06994 2.05429 2.05710 2.05716 2.07060 2.64381 2.64737 2.06407 2.06627 2.06527 2.63203 2.62048 2.04358 2.63006 2.04238 2.63263 2.04627 2.03704 2.03866 2.62652 2.62581 2.63252 2.04645 2.63286 2.04643 2.63000 2.04529 2.62954 2.04513 1.90171 1.87321 2.07472 2.14214 1.91042 2.22240 1.79058 1.79035 1.85596 1.94364 1.91856 1.86905 1.94597 1.92918 1.77044 1.91261 1.89014 2.02280 1.91922 1.93807 1.95259 1.88300 1.90108 1.92520 1.90064 1.90058 1.78362 1.88634 1.92650 1.98799 1.94564 1.92766 2.16784 2.08023 2.03499 1.93024 1.91268 1.92990 1.88834 1.90254 1.89939 2.12988 2.01554 2.13777 2.13530 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-0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 3.34665 3.33870 2.69753 2.74787 2.68261 2.71702 2.61008 2.64240 2.57577 2.74373 2.54030 2.49598 2.50705 2.57592 2.91588 2.89666 2.86902 2.85548 2.06994 2.05429 2.05710 2.05715 2.07061 2.64380 2.64736 2.06407 2.06628 2.06527 2.63203 2.62048 2.04358 2.63006 2.04238 2.63262 2.04627 2.03704 2.03866 2.62653 2.62580 2.63252 2.04645 2.63286 2.04643 2.63001 2.04529 2.62953 2.04513 1.90172 1.87319 2.07473 2.14215 1.91043 2.22240 1.79058 1.79034 1.85597 1.94365 1.91857 1.86906 1.94596 1.92916 1.77044 1.91262 1.89013 2.02279 1.91922 1.93807 1.95260 1.88300 1.90108 1.92520 1.90063 1.90057 1.78361 1.88633 1.92650 1.98800 1.94563 1.92767 2.16783 2.08024 2.03500 1.93024 1.91267 1.92990 1.88833 1.90254 1.89939 2.12986 2.01555 2.13777 2.13530 2.06760 2.08028 2.07525 2.09623 2.11171 2.08136 2.11328 2.08854 2.14943 2.03210 2.10166 1.92782 2.14152 2.21377 2.00545 2.12467 2.15303 2.08126 2.07921 2.12173 2.08322 2.09197 2.10799 2.08313 2.09198 2.10808 2.07561 2.10164 2.10593 2.07581 2.10156 2.10581 2.07845 2.07786 2.12687 0.06298 -1.96730 2.17179 -0.42355 -2.57069 1.59595 0.35583 2.43559 -1.73526 -0.61056 -2.71263 1.46073 0.03420 -3.10921 1.56402 -1.62448 -3.02748 -0.01414 1.55480 -2.60776 -0.54725 -1.43454 0.68609 2.74660 0.01804 -3.13622 3.02391 -0.13035 0.00609 -3.12612 -0.01323 -3.14151 0.00422 3.13626 0.85030 -1.24581 2.95261 -1.17196 3.01511 0.93035 2.98830 0.89219 -1.19258 0.92939 -2.22958 2.98310 -0.17587 -1.22321 1.90100 0.61731 2.64710 -1.44039 2.68695 -1.56644 0.62926 -1.38064 0.64916 2.84486 -1.07850 3.12437 1.03061 -3.06818 1.13470 -0.95907 1.00887 -1.07144 3.11798 -0.00958 3.13289 -3.13420 0.00827 -3.13392 0.01036 -0.00840 3.13588 3.13828 -0.00338 -0.00413 3.13739 0.00440 -3.13872 -3.13989 0.00017 3.13942 -0.00029 -0.00210 3.14137 -3.13968 0.00016 0.00342 -3.13993 3.09299 -0.05046 -0.00051 3.13923 -3.09288 0.05083 0.00067 -3.13880 0.00097 -3.13924 -3.13875 0.00422 -0.00129 3.14029 3.13817 -0.00344 -3.14127 -0.00165 -0.00106 3.13856 3.14143 0.00181 -0.00015 -3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001062 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.220813e-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 1.771 1.7668 1.4275 1.4541 1.4196 1.4378 1.3812 1.3983 1.363 1.4519 1.3443 1.3208 1.3267 1.3631 1.543 1.5328 1.5182 1.5111 1.0954 1.0871 1.0886 1.0886 1.0957 1.399 1.4009 1.0923 1.0934 1.0929 1.3928 1.3867 1.0814 1.3918 1.0808 1.3931 1.0828 1.078 1.0788 1.3899 1.3895 1.3931 1.0829 1.3932 1.0829 1.3917 1.0823 1.3915 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.9599 107.327 118.8727 122.7355 109.4593 127.3344 102.5927 102.5793 106.3388 111.3625 109.9254 107.0889 111.4959 110.5337 101.4389 109.5845 108.2972 115.8976 109.9629 111.0434 111.875 107.8878 108.9236 110.3058 108.8986 108.8952 102.1936 108.0793 110.3801 113.9033 111.477 110.447 124.2081 119.1885 116.5964 110.5946 109.5884 110.575 108.1937 109.0074 108.8271 122.0329 115.4819 122.4853 122.3438 118.4648 119.1912 118.9031 120.1051 120.9918 119.2534 121.0823 119.6642 123.1531 116.4306 120.4162 110.4559 122.6997 126.8398 114.9036 121.7345 123.3595 119.246 119.1315 121.5661 119.3599 119.8611 120.779 119.3542 119.862 120.7837 118.9236 120.415 120.6613 118.9354 120.4106 120.654 119.0869 119.0524 121.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3.6151 -112.711 124.4415 -24.272 -147.2944 91.4362 20.3817 139.5421 -99.4292 -34.9792 -155.4182 83.6978 1.9491 -178.1521 89.6365 -93.0507 -173.4612 -0.8097 89.0761 -149.4215 -31.3623 -82.2 39.3024 157.3616 1.0341 -179.6918 173.2574 -7.4685 0.3479 -179.1134 -0.7593 -179.9961 0.2434 179.6949 48.7169 -71.3811 169.1698 -67.1494 172.7526 53.3036 171.2148 51.1168 -68.3322 53.2519 -127.7443 170.9208 -10.0754 -70.0824 108.9214 35.3698 151.6689 -82.5276 153.9514 -89.7496 36.0539 -79.1044 37.1947 162.9982 -61.7959 179.011 59.047 -175.7961 65.0108 -54.9532 57.8023 -61.3908 178.6452 -0.5497 179.5004 -179.5771 0.473 -179.5602 0.5937 -0.4816 179.6724 179.812 -0.1915 -0.235 179.7615 0.2526 -179.8349 -179.9024 0.0101 179.8765 -0.0185 -0.1201 179.985 -179.8921 0.0097 0.1942 -179.9041 177.2152 -2.8909 -0.0299 179.8641 -177.2097 2.9118 0.0384 -179.8401 0.0564 -179.8643 -179.8366 0.2427 -0.0732 179.9263 179.8042 -0.1963 -179.9819 -0.0948 -0.0614 179.8257 179.9904 0.1033 -0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523876204 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 8.116750 0.000000 2.934889 10.721633 0.000000 4.510318 11.313689 2.219745 0.000000 5.062220 5.858052 6.382804 6.280416 0.000000 4.542312 11.783572 2.836199 2.822270 7.808425 0.000000 5.796448 12.761097 3.841475 3.104682 8.548252 1.335488 0.000000 6.054966 13.684514 4.088100 4.403539 9.864414 2.172888 2.244070 0.000000 3.164077 10.280672 1.394738 1.396465 5.695174 2.459737 3.294345 4.292419 0.000000 4.005156 11.502486 1.426193 2.331010 6.754646 3.838487 4.543171 4.762551 2.290640 0.000000 3.502289 10.421812 2.388857 2.380942 6.395351 1.438663 2.427523 3.568578 1.527880 3.572645 0.000000 4.847243 11.769168 2.323502 1.417408 6.554631 3.880805 4.206174 5.048854 2.253526 1.535703 3.565810 0.000000 2.736438 8.923242 2.428251 2.410449 4.168092 3.789545 4.610140 5.754224 1.528872 3.119591 2.499985 3.011869 0.000000 3.983893 10.995680 2.437192 3.528077 6.338310 5.193624 6.000802 6.158681 3.299737 1.511999 4.692964 2.550126 3.514824 0.000000 1.733078 7.809209 2.981446 3.710033 3.659746 4.586518 5.615076 6.462145 2.578837 3.805800 3.264964 4.125592 1.393115 3.798210 0.000000 3.997738 8.930891 3.598083 2.745725 3.614255 4.655523 5.178654 6.679518 2.523513 3.941549 3.411558 3.319829 1.392911 4.251359 2.372310 0.000000 2.652699 6.616491 4.316699 4.822614 2.412055 5.891615 6.856708 7.826592 3.855985 4.964379 4.511209 5.159371 2.433239 4.677343 1.386706 2.759453 0.000000 4.492538 7.924621 4.769415 4.115623 2.348096 5.939968 6.492466 8.004133 3.816371 5.074032 4.613279 4.535100 2.432072 5.064105 2.761733 1.382591 2.404290 0.000000 3.954164 6.690723 5.052263 4.977027 1.364751 6.463814 7.228378 8.505906 4.333271 5.497620 5.061420 5.321314 2.805214 5.239085 2.392274 2.387797 1.386948 1.385630 0.000000 4.757478 12.401993 3.043794 3.709723 8.693375 1.332990 2.181863 1.310164 3.256798 3.995781 2.490953 4.436097 4.637331 5.306782 5.221896 5.686015 6.585027 6.958549 7.341374 0.000000 6.515319 13.815126 4.407030 4.024147 9.710973 2.056791 1.305978 1.346201 4.223793 4.992175 3.444329 4.860119 5.659010 6.480521 6.583384 6.341397 7.892078 7.682515 8.369382 2.062525 0.000000 5.322577 4.486580 7.165736 7.316947 1.373100 8.501379 9.335800 10.546006 6.549731 7.695333 7.067869 7.663793 5.039883 7.243249 4.240766 4.719365 2.878141 3.556776 2.371539 9.318301 10.480580 0.000000 5.240702 3.987049 7.314492 7.509594 2.411871 8.259289 9.105345 10.314463 6.619327 8.070178 6.835388 8.074476 5.200164 7.813858 4.352365 5.025981 3.154772 4.042101 2.943819 9.080278 10.252425 1.388456 0.000000 6.198159 3.987580 8.147502 8.435724 2.358303 9.716258 10.595064 11.706229 7.674735 8.567507 8.296647 8.624974 6.168559 7.909215 5.281457 5.878643 3.896410 4.688889 3.499830 10.460601 11.707313 1.385434 2.410975 0.000000 6.052417 2.698846 8.409090 8.773443 3.665092 9.292917 10.191618 11.289070 7.796670 9.233805 7.900849 9.349329 6.432173 8.930302 5.459278 6.372541 4.301173 5.424551 4.283611 10.035275 11.300961 2.396875 1.385249 2.779932 0.000000 6.907869 2.699512 9.150922 9.583485 3.631825 10.615305 11.547394 12.580735 8.717029 9.679231 9.200459 9.834643 7.243545 9.022288 6.232884 7.068259 4.878515 5.924632 4.687148 11.307127 12.641803 2.397389 2.782519 1.386552 2.411715 0.000000 6.829986 1.731957 9.255535 9.721606 4.126248 10.412482 11.353167 12.377035 8.758430 9.967740 9.012857 10.147473 7.344563 9.473429 6.295766 7.267030 5.032009 6.218889 4.989176 11.100958 12.444204 2.754629 2.395086 2.393650 1.386367 1.385224 0.000000 4.720812 12.465734 2.035225 2.978181 7.839754 3.973874 4.583170 4.367606 3.070783 1.092323 4.086478 2.179478 4.126266 2.141734 4.780724 4.976728 5.987543 6.150141 6.578718 3.826111 4.742138 8.755301 9.096389 9.612365 10.228295 10.697918 10.966685 0.000000 2.846607 9.775665 2.680727 3.321705 6.297512 2.065897 3.240931 3.940676 2.158578 4.054959 1.088952 4.355342 2.736353 4.970065 3.014219 3.839340 4.227752 4.851591 5.007552 2.714025 4.089690 6.775445 6.412402 7.974630 7.350987 8.754115 8.465170 4.571012 0.000000 4.167940 10.289764 3.326343 2.668988 6.212290 2.060024 2.550050 4.206364 2.158299 4.368746 1.088191 4.030579 2.721263 5.456766 3.595139 3.231662 4.637439 4.349135 4.944460 3.310659 3.771457 6.899827 6.588227 8.205072 7.680859 9.110483 8.867965 4.958550 1.754398 0.000000 5.854650 12.845009 3.131842 2.044486 7.550052 4.229918 4.274320 5.029192 3.140152 2.202274 4.235616 1.088899 4.052641 3.250099 5.203707 4.251399 6.241338 5.464379 6.344462 4.690918 4.739336 8.698257 9.118098 9.655137 10.406830 10.886127 11.214498 2.360187 5.117888 4.657823 0.000000 5.064628 11.375186 3.023160 2.080934 5.923007 4.789646 5.119260 6.116388 2.804541 2.189714 4.232938 1.095702 3.008881 2.577881 4.066678 2.961421 4.853290 3.966071 4.803376 5.439584 5.879561 7.119539 7.686319 8.005230 8.997993 9.277205 9.708776 2.990870 4.960805 4.554986 1.771030 0.000000 3.779507 10.947762 2.725195 4.329206 6.770858 5.506541 6.454994 6.288208 3.845286 2.161072 5.064007 3.496795 4.074152 1.089636 4.046200 5.007970 4.921558 5.755079 5.707431 5.397474 6.819132 7.515747 8.031404 8.100267 9.034544 9.105424 9.521478 2.482027 5.140626 5.941609 4.156361 3.648746 0.000000 5.060933 11.782437 3.368876 4.074410 6.942942 5.977762 6.636930 6.782000 4.153402 2.141557 5.584278 2.825759 4.387394 1.091074 4.771863 4.901963 5.536403 5.658871 5.935265 6.075057 7.047033 7.928304 8.618530 8.510331 9.761885 9.674501 10.235207 2.474296 5.966294 6.297472 3.240167 2.683888 1.759862 0.000000 3.634019 10.065243 2.736692 3.577907 5.286080 5.458789 6.294285 6.740091 3.232993 2.168200 4.682751 2.794069 2.960780 1.090668 3.112497 3.548058 3.777482 4.157037 4.246300 5.772744 6.957575 6.213425 6.862227 6.858714 8.001149 8.006157 8.506403 3.063149 4.904779 5.309024 3.683193 2.481262 1.768998 1.763513 0.000000 4.873715 9.889989 3.878067 2.375503 4.465813 4.570330 4.819034 6.520407 2.702347 4.037517 3.534614 3.032943 2.141743 4.572681 3.358962 1.080940 3.840204 2.119606 3.358250 5.691329 5.995182 5.637081 5.939652 6.793670 7.298726 8.011962 8.219478 4.980954 4.217160 3.214705 3.769130 2.688636 5.456494 5.076518 4.025765 0.000000 2.753142 5.832518 4.985819 5.785470 2.688796 6.620620 7.677834 8.467587 4.717307 5.673709 5.274923 6.062415 3.403771 5.229205 2.139515 3.841083 1.081804 3.391284 2.155517 7.186137 8.654508 2.659286 2.869482 3.445382 3.760049 4.225220 4.343131 6.642550 4.812423 5.472184 7.150892 5.779286 5.275528 6.099835 4.353190 4.921912 0.000000 5.574032 8.230562 5.683915 4.721470 2.572939 6.703649 7.097004 8.766922 4.667355 5.856587 5.434888 5.107506 3.407521 5.849175 3.843427 2.143844 3.386271 1.081728 2.146084 7.796318 8.319012 3.842264 4.416048 4.888795 5.785329 6.153975 6.520544 6.915411 5.770638 5.034524 5.921889 4.422542 6.622900 6.310942 4.943338 2.441242 4.289703 0.000000 4.171082 11.967612 2.894453 4.172439 8.573001 2.123778 3.208376 2.132532 3.427960 3.959658 2.819254 4.735088 4.654852 5.062772 4.965970 5.869901 6.319907 7.057368 7.244932 1.077804 3.119001 9.095908 8.855034 10.163700 9.729130 10.942212 10.730996 3.791355 2.676327 3.786419 5.125328 5.682379 4.946480 5.907963 5.540511 6.058434 6.784441 7.984130 0.000000 7.581739 14.796334 5.377210 4.760339 10.591729 3.095827 2.082757 2.134858 5.159200 5.811206 4.431168 5.533466 6.582255 7.317447 7.580443 7.142689 8.868182 8.485683 9.263997 3.104130 1.078665 11.404910 11.182223 12.648459 12.250163 13.607443 13.412857 5.484170 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6.863108 4.894486 6.038287 4.987631 10.073109 11.322837 3.376099 2.137724 3.861010 1.081087 3.393146 2.150375 10.654918 7.380679 7.739092 10.876611 9.574335 9.592964 10.409181 8.647838 7.756869 4.381255 6.428446 9.770166 12.260996 2.450422 4.942819 0.000000 7.730620 2.852339 9.982382 10.476985 4.496229 11.581345 12.533888 13.512971 9.625246 10.437233 10.175945 10.635481 8.155269 9.667350 7.123873 7.981935 5.774714 6.822461 5.594587 12.233509 13.609924 3.376468 3.863524 2.140155 3.393291 1.081008 2.149320 11.441747 9.726565 10.126714 11.678611 10.034646 9.706483 10.258944 8.652095 8.920428 5.075625 7.011338 11.830420 14.583517 4.945622 2.464319 4.289598 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4008654 0.0668346 0.0639351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.383989 6.445383 1.451922 2.471095 3.599410 1.543011 3.397578 0.000000 5.117376 11.851420 2.301095 1.437785 6.899405 3.760513 3.939589 4.912121 2.301774 1.518214 3.526368 0.000000 2.778847 8.923257 2.424607 2.441212 4.196645 3.817298 4.701521 5.757948 1.532845 3.475229 2.527790 3.219462 0.000000 4.979005 11.806055 2.422955 3.662641 7.796437 4.724464 5.260566 5.100178 3.600218 1.511056 4.754126 2.567534 4.383085 0.000000 1.770972 7.686971 3.025658 3.763583 3.687531 4.520386 5.626251 6.334705 2.591954 4.314111 3.235836 4.401550 1.399042 4.955611 0.000000 4.047113 9.053676 3.551060 2.747067 3.632959 4.794293 5.414251 6.809301 2.531150 4.254663 3.511768 3.502913 1.400927 5.121568 2.382198 0.000000 2.683035 6.480717 4.347329 4.879438 2.438695 5.854344 6.920539 7.715116 3.875455 5.548889 4.504648 5.482482 2.447521 6.042076 1.392811 2.775404 0.000000 4.538920 8.079096 4.727355 4.127786 2.358272 6.065295 6.740554 8.108836 3.827915 5.495955 4.703658 4.773901 2.442163 6.175427 2.770320 1.386696 2.416829 0.000000 3.991275 6.723037 5.043244 5.014191 1.381193 6.509420 7.394444 8.500304 4.349017 6.041562 5.104023 5.626370 2.817159 6.574069 2.398077 2.398292 1.391766 1.393126 0.000000 4.446224 12.209386 3.055201 3.888930 8.643135 1.344268 2.210369 1.326671 3.294656 3.516372 2.506491 4.384694 4.613626 4.616642 5.068393 5.766627 6.438940 7.003751 7.285539 0.000000 6.309888 13.976083 4.313615 4.144810 9.851022 2.094619 1.320814 1.363120 4.251968 4.184296 3.495174 4.609819 5.725603 5.423222 6.545853 6.554986 7.897142 7.898578 8.486934 2.099014 0.000000 5.267838 4.514403 7.099284 7.376245 1.398302 8.591886 9.589736 10.515092 6.579147 8.186682 7.188139 7.926542 5.064364 8.515619 4.209833 4.790335 2.818428 3.643176 2.393342 9.233756 10.641263 0.000000 5.613493 4.023370 7.773357 8.035731 2.405430 8.897261 9.914405 10.844256 7.152728 8.976835 7.488894 8.762397 5.690938 9.437793 4.758743 5.516312 3.442806 4.447872 3.232038 9.543341 10.979183 1.389896 0.000000 5.641665 4.023124 7.482310 8.025109 2.403692 9.306004 10.360016 11.093683 7.202911 8.504189 7.966353 8.363290 5.732811 8.590164 4.792338 5.562232 3.464798 4.486188 3.257162 9.816067 11.328356 1.389516 2.425810 0.000000 6.280137 2.729297 8.737278 9.227660 3.676648 9.881353 10.974818 11.727413 8.243453 9.992091 8.520342 9.914452 6.826000 10.357702 5.741272 6.796572 4.462431 5.777536 4.491865 10.407256 11.975710 2.402311 1.393072 2.800461 0.000000 6.305578 2.728619 8.478847 9.218577 3.675556 10.252152 11.380297 11.959288 8.287348 9.568712 8.944251 9.562736 6.861224 9.589677 5.769396 6.834157 4.479609 5.807295 4.510141 10.658800 12.297718 2.402065 2.800244 1.393247 2.432624 0.000000 6.584414 1.766761 9.041093 9.744755 4.145128 10.500077 11.646440 12.241588 8.739284 10.244334 9.177325 10.257493 7.323960 10.409263 6.167684 7.349317 4.879894 6.329722 4.989549 10.919265 12.583099 2.747642 2.398530 2.398615 1.391738 1.391491 0.000000 5.033443 12.551127 2.077096 2.703672 8.277728 2.934284 3.203318 3.177220 2.844332 1.095367 3.446928 2.154145 4.218594 2.161428 5.063858 5.050905 6.377064 6.360336 6.926645 2.910209 3.286378 9.091103 9.793277 9.467092 10.797155 10.501565 11.106805 0.000000 2.708163 9.915606 2.809999 3.329983 6.247361 2.063838 3.285160 3.947543 2.174129 4.026174 1.087084 4.373216 2.702588 5.208058 2.910014 3.860479 4.130673 4.851806 4.955224 2.695735 4.132549 6.799083 6.972810 7.564487 7.888893 8.418034 8.547994 4.129955 0.000000 4.170099 10.838953 3.369350 2.565240 6.380328 2.078031 2.611622 4.249485 2.157300 4.165417 1.088572 3.933170 2.819615 5.586587 3.658195 3.424680 4.741175 4.554990 5.107005 3.331651 3.840610 7.218985 7.434584 8.144403 8.542876 9.169154 9.329334 4.216534 1.770079 0.000000 6.156301 12.905060 3.251291 2.055171 7.808678 4.173265 3.995777 5.060639 3.207942 2.197584 4.195795 1.088600 4.208441 3.112400 5.449798 4.335359 6.516083 5.596957 6.568060 4.801653 4.552946 8.899124 9.734415 9.360296 10.921335 10.588483 11.291428 2.421204 5.148530 4.472261 0.000000 5.206783 11.363060 2.750850 2.089278 6.310176 4.678425 4.967634 5.932018 2.759181 2.173408 4.195556 1.095717 3.162237 2.701745 4.269697 3.178903 5.145001 4.263514 5.132071 5.302680 5.689416 7.367760 8.327921 7.709746 9.487574 8.948490 9.745417 3.060538 4.928930 4.557906 1.794166 0.000000 4.856508 11.805795 2.697289 4.402115 8.274338 4.851561 5.519251 4.913117 4.070426 2.153472 5.013876 3.498749 4.874293 1.092261 5.212939 5.809650 6.329847 6.831403 7.053666 4.447520 5.499988 8.848758 9.707477 8.857559 10.519474 9.738593 10.517210 2.492834 5.295178 5.966535 4.055043 3.727408 0.000000 6.063840 12.796235 3.369514 4.164187 8.631153 5.356782 5.659078 5.502222 4.408282 2.141663 5.536503 2.862364 5.263010 1.093425 5.958390 5.843009 7.017383 6.912799 7.435704 5.251180 5.707170 9.419725 10.390185 9.475552 11.343893 10.510340 11.380948 2.501004 6.106302 6.292943 3.036577 2.996379 1.770426 0.000000 4.792837 11.062152 2.675509 3.865490 7.063876 5.326810 5.963347 5.995956 3.721759 2.153705 5.068137 2.802114 4.117625 1.092896 4.575577 4.724781 5.479523 5.601597 5.931007 5.349681 6.291931 7.762842 8.778111 7.737625 9.685021 8.750447 9.654257 3.069284 5.445068 5.848560 3.505771 2.504289 1.779052 1.778000 0.000000 4.914594 10.083881 3.790403 2.324581 4.491157 4.774732 5.127086 6.743429 2.691959 4.167985 3.664594 3.088845 2.139203 5.142624 3.363436 1.081414 3.856809 2.134282 3.375963 5.854953 6.295702 5.739289 6.466024 6.516524 7.782891 7.825175 8.361985 4.881399 4.273191 3.424794 3.711970 2.814857 5.959869 5.699175 4.851292 0.000000 2.777306 5.539624 5.041546 5.851713 2.713376 6.534723 7.691284 8.283592 4.739859 6.307956 5.240571 6.409171 3.419069 6.675584 2.148979 3.856113 1.080780 3.401380 2.157351 6.975380 8.596957 2.518255 2.976653 2.979126 3.731575 3.733678 4.037477 7.113413 4.687469 5.545683 7.467307 6.079716 6.823291 7.692419 6.091500 4.937526 0.000000 5.621296 8.470501 5.631888 4.731548 2.560983 6.885222 7.420565 8.945166 4.686567 6.242578 5.557763 5.325446 3.423498 6.904738 3.853141 2.155433 3.394208 1.082839 2.146283 7.900219 8.618588 3.956485 4.772153 4.809365 6.134613 6.163789 6.703823 7.105401 5.798905 5.275981 6.017589 4.731185 7.649639 7.538901 6.299237 2.473221 4.292756 0.000000 3.784559 11.531812 2.987552 4.368477 8.405638 2.129488 3.236331 2.153360 3.472424 3.715869 2.821184 4.784869 4.576738 4.580613 4.739775 5.869627 6.076039 7.000161 7.081439 1.077957 3.156263 8.851850 9.141837 9.342639 9.898415 10.084883 10.331333 3.306942 2.632991 3.787400 5.369106 5.568512 4.219837 5.351830 5.218510 6.141438 6.471264 7.974442 0.000000 7.381495 15.033786 5.253436 4.866060 10.780920 3.135005 2.099368 2.153884 5.181904 4.921401 4.485504 5.228726 6.665002 6.096991 7.560640 7.389635 8.901532 8.748360 9.423186 3.140573 1.078813 11.623282 11.971659 12.326067 12.996781 13.325070 13.622253 3.953831 5.173222 4.702018 4.960905 6.323800 6.209070 6.215537 7.018247 7.017126 9.633437 9.400817 4.169355 0.000000 5.692718 4.887176 7.742922 7.784969 2.627857 8.550050 9.495206 10.569090 6.954334 8.957714 7.130221 8.659784 5.542439 9.583263 4.753113 5.304077 3.573518 4.292011 3.270555 9.291855 10.610814 2.145552 1.082934 3.400633 2.158097 3.883036 3.388571 9.707645 6.638144 6.938563 9.585946 8.312230 9.894594 10.527313 9.007844 6.185336 3.320667 4.572176 8.975964 11.574266 0.000000 5.741420 4.886711 7.218679 7.765531 2.625222 9.286532 10.301001 11.016541 7.045085 8.102314 7.991811 7.932249 5.618032 8.053006 4.812186 5.388111 3.610725 4.361952 3.314310 9.780504 11.240150 2.145214 3.400692 1.082925 3.883244 2.158297 3.388605 9.118173 7.697512 8.226191 8.903603 7.182266 8.368699 8.873272 7.126886 6.278273 3.324372 4.640703 9.333703 12.213395 4.283836 0.000000 6.829737 2.868808 9.407707 9.873826 4.555297 10.307448 11.396217 12.143715 8.858564 10.713902 8.969212 10.657039 7.495983 11.158796 6.410527 7.508762 5.217562 6.540552 5.303906 10.828761 12.394048 3.387807 2.153761 3.882756 1.082319 3.411274 2.155148 11.459450 8.275310 8.937622 11.655293 10.302234 11.286793 12.166299 10.544729 8.478180 4.484884 6.893321 10.316267 13.411258 2.495177 4.965560 0.000000 6.870189 2.867611 8.979059 9.858284 4.553701 10.928412 12.078412 12.536439 8.930073 10.006403 9.670915 10.072077 7.552084 9.869720 6.454366 7.568492 5.242966 6.586781 5.330976 11.252325 12.938944 3.387435 3.882458 2.153805 3.411187 1.082237 2.154781 10.962182 9.150247 9.974303 11.098335 9.410149 9.969946 10.760511 8.983851 8.546426 4.487296 6.939155 10.629974 13.968663 4.965271 2.495311 4.302010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4082159 0.0650700 0.0625795 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= 710 710 710 710 710 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 2687.5071273851 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 -0.0514861504 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 2692.6008450755 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 -0.0519715469 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 2693.1952650103 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 -0.0519442575 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 2691.9683368742 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 -0.0518729867 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 2693.1312682827 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 -0.0518316011 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 2693.9819737022 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 -0.0517783896 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 2694.0548873286 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 -0.0517232905 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 2693.8713315172 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 -0.0516510019 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 2693.4755484267 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 -0.0516034604 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 2692.4593527148 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 -0.0514893542 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 2688.6737584759 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 -0.0512421230 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 2688.1588306351 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 -0.0512232385 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 2688.1043837395 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 -0.0512127449 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 2687.0748343323 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 -0.0511912682 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 2687.5115848905 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 -0.0511876223 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 2686.0098827850 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 -0.0512969750 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 2686.7396798269 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 -0.0513437335 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 2685.9666355403 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 -0.0515017372 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 2689.4554105716 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 -0.0511775139 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 2689.4232494185 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 -0.0517410050 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 2687.5804598988 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 -0.0514263376 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 2688.2443998399 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 -0.0511922373 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 2688.3489226224 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 -0.0514248247 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 2688.1495559126 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 -0.0514178695 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 2689.1176486021 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 -0.0521476240 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 2688.3620779807 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 -0.0516811866 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 2687.9515846841 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 -0.0514375931 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 2688.2772776561 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 -0.0515680983 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 2688.0340332769 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 -0.0514489943 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 2688.5280037704 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 -0.0515947396 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 2688.3300811378 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 -0.0515387774 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 2687.8358326857 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 -0.0515120648 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 2688.9215011790 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 -0.0515951070 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 2689.0723458968 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 -0.0516163562 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 2688.9374378219 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 -0.0516317929 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 2689.0780087172 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 -0.0517181439 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 2689.3119068365 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 -0.0516615909 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 2689.3548492818 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 -0.0516321829 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 2690.8364802640 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 -0.0517244101 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 2689.6479195331 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 -0.0516752393 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 2689.2243297718 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 -0.0516304138 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 2691.1091761819 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 -0.0520056963 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 2689.3727744748 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 -0.0517674434 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 2689.6276483531 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 -0.0516782465 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 2693.3236944208 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 -0.0516019859 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 2689.5047613120 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 -0.0516574279 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 2689.5861195057 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 -0.0516717051 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 2690.0823539766 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 -0.0517099420 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 2690.8953387888 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 -0.0517805629 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 2691.5049334258 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 -0.0518486998 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 2691.2448230047 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 -0.0518276226 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 2691.1863623976 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 -0.0518241092 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 2691.1291542113 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 -0.0518236442 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 2691.1573468326 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 -0.0518264877 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= 1.04D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.38D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37342024378 -2044.62641165650 -0.252991412724 -2044.92791659876 -0.301504942251 -2044.94893485122 -0.021018252461 -2044.96010195580 -0.011167104587 -2044.96048813766 -0.000386181860 -2044.96054541479 -0.000057277123 -2044.96054804253 -0.000002627741 -2044.96054828965 -0.000000247123 -2044.96054832769 -0.000000038036 -2044.96054832984 -0.000000002153 -2044.96054833037 -0.000000000528 -2044.96054833053 -0.000000000161 -2044.96054833036 0.000000000172 -2044.96054833033 0.000000000026 -2044.96054833 15 2.039039236991e+03 -1.024745276280e+04 3.443835041491e+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. 1.36771230e+00 1.65516682e+00 9.55132440e-02 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 0.000113716 0.000545651 0.016412543 -0.013544353 0.000948856 0.007566690 0.002301369 0.000567834 0.015262513 0.005669062 0.009790848 -0.012062976 -0.000442255 -0.006135413 -0.011144106 -0.011003508 -0.005299163 0.004554954 -0.000909122 0.007399885 -0.017763505 0.012408314 0.002901926 0.008856346 -0.013935709 0.006878709 -0.000201003 0.008385658 -0.009857641 -0.002145397 -0.008342849 0.003027567 0.000490379 0.007460159 -0.010545619 -0.005527495 -0.000517568 0.000285696 -0.001312253 -0.001839724 -0.004883144 0.000911548 -0.001578902 -0.000626898 -0.006643646 0.002455699 0.001482461 -0.004754098 -0.002992579 -0.002461148 0.003423006 0.000641441 -0.000149856 -0.004516625 0.006441313 0.003881326 0.002282936 -0.007012940 -0.007960991 0.012656997 0.015912119 0.009045039 -0.004792531 -0.006179610 -0.000056853 0.004685755 0.001605695 0.004955804 -0.000699002 0.000313094 -0.004261288 -0.001966634 -0.000541354 0.004944053 0.001511784 -0.002314946 -0.004873993 0.000279655 0.006785867 -0.000543893 -0.003933338 -0.000120195 0.001472106 0.000453798 0.000786108 -0.001839786 0.000575529 0.000812044 -0.001262669 -0.001601348 0.000548087 0.001352511 0.000132917 -0.001803508 0.000880054 0.000681666 0.000156793 0.000770221 0.002315266 0.001859789 -0.001026606 -0.001303747 -0.001549332 0.001648468 -0.000876240 0.001809655 0.000239690 0.000784298 -0.000646095 0.000182908 -0.000993560 -0.001472132 -0.000484119 -0.000436330 -0.001098297 -0.000627666 -0.000713143 0.000287107 0.000319147 -0.000263247 0.001527321 -0.000573722 -0.000501779 0.001493587 -0.000153069 -0.000683619 -0.000896091 0.000728887 0.000625477 -0.001032927 -0.000626107 0.000371563 0.017763505 0.005357567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96777255028 -2044.96777612339 -0.000003573117 -2044.96777612638 -0.000000002982 -2044.96777616203 -0.000000035654 -2044.96777616381 -0.000000001775 -2044.96777616391 -0.000000000104 -2044.96777616395 -0.000000000036 -2044.96777616374 0.000000000207 -2044.96777616 8 2.038167260771e+03 -1.019021860630e+04 3.415968984250e+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) PT688442.200S Tue Jul 6 14:55:23 2021 1.07355172e+00 1.45931907e+00 3.66420436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9677762 6.079E-9 4.342E-6 -10.3209989,9.2829296,1.0380694,-19.4739168,-6.773186,0.3110329 C01 [X(C19H17Cl2N3O3)] -0.7484849 -1.2565767 -1.1301216 0.000002857 -0.000003231 0.000000692 0.000000669 -0.000009055 -0.000002493 -0.000013094 0.000010871 -0.000008495 0.000002067 0.000007836 -0.000004359 -0.000004325 0.000000113 -0.000000950 -0.000001865 0.000005925 0.000000991 -0.000003302 0.000001979 0.000005601 0.000001148 -0.000002719 0.000003120 0.000001342 -0.000013294 0.000016617 0.000008169 -0.000005376 0.000000014 0.000002290 0.000002992 0.000007632 0.000002596 0.000002678 -0.000002384 -0.000000741 0.000001753 -0.000002766 0.000000023 0.000005567 -0.000005329 -0.000002298 -0.000001222 -0.000001185 0.000002872 0.000004392 0.000004100 0.000002139 0.000000611 0.000002842 -0.000005071 0.000000669 -0.000000209 0.000005561 0.000002755 -0.000003535 -0.000006383 -0.000002766 0.000003426 -0.000002798 0.000004878 0.000008968 0.000002603 -0.000001778 -0.000003895 0.000000494 -0.000003444 0.000001440 0.000001727 -0.000003177 -0.000004413 -0.000000101 -0.000002896 -0.000002266 0.000001164 -0.000006266 -0.000003054 0.000001629 -0.000007707 -0.000002743 0.000000023 0.000001366 0.000000880 -0.000003628 0.000001064 0.000004469 -0.000003244 0.000001423 0.000003875 -0.000000988 0.000007396 -0.000001933 0.000000198 0.000004494 -0.000001457 0.000001569 -0.000001161 -0.000003566 0.000002756 0.000003061 -0.000004273 0.000002636 0.000001075 -0.000004500 0.000000581 0.000005173 0.000000672 -0.000000024 -0.000004961 -0.000001129 0.000001401 0.000004901 -0.000001051 -0.000001472 -0.000001760 0.000003985 -0.000002882 0.000003845 0.000005901 -0.000000688 -0.000002124 0.000000906 0.000003322 -0.000001231 -0.000006176 -0.000001089 -0.000006480 0.000002572 0.000002157 -0.000006171 -0.000006540 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-DEPAZ22 PAULAPLA Optimization difenoconazole_RR CONF62 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 CONF62 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/CONF62/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 1.771 1.7668 1.4275 1.4541 1.4196 1.4378 1.3812 1.3983 1.363 1.4519 1.3443 1.3208 1.3267 1.3631 1.543 1.5328 1.5182 1.5111 1.0954 1.0871 1.0886 1.0886 1.0957 1.399 1.4009 1.0923 1.0934 1.0929 1.3928 1.3867 1.0814 1.3918 1.0808 1.3931 1.0828 1.078 1.0788 1.3899 1.3895 1.3931 1.0829 1.3932 1.0829 1.3917 1.0823 1.3915 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 108.9599 107.327 118.8727 122.7355 109.4593 127.3344 102.5927 102.5793 106.3388 111.3625 109.9254 107.0889 111.4959 110.5337 101.4389 109.5845 108.2972 115.8976 109.9629 111.0434 111.875 107.8878 108.9236 110.3058 108.8986 108.8952 102.1936 108.0793 110.3801 113.9033 111.477 110.447 124.2081 119.1885 116.5964 110.5946 109.5884 110.575 108.1937 109.0074 108.8271 122.0329 115.4819 122.4853 122.3438 118.4648 119.1912 118.9031 120.1051 120.9918 119.2534 121.0823 119.6642 123.1531 116.4306 120.4162 110.4559 122.6997 126.8398 114.9036 121.7345 123.3595 119.246 119.1315 121.5661 119.3599 119.8611 120.779 119.3542 119.862 120.7837 118.9236 120.415 120.6613 118.9354 120.4106 120.654 119.0869 119.0524 121.8606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3.6151 -112.711 124.4415 -24.272 -147.2944 91.4362 20.3817 139.5421 -99.4292 -34.9792 -155.4182 83.6978 1.9491 -178.1521 89.6365 -93.0507 -173.4612 -0.8097 89.0761 -149.4215 -31.3623 -82.2 39.3024 157.3616 1.0341 -179.6918 173.2574 -7.4685 0.3479 -179.1134 -0.7593 -179.9961 0.2434 179.6949 48.7169 -71.3811 169.1698 -67.1494 172.7526 53.3036 171.2148 51.1168 -68.3322 53.2519 -127.7443 170.9208 -10.0754 -70.0824 108.9214 35.3698 151.6689 -82.5276 153.9514 -89.7496 36.0539 -79.1044 37.1947 162.9982 -61.7959 179.011 59.047 -175.7961 65.0108 -54.9532 57.8023 -61.3908 178.6452 -0.5497 179.5004 -179.5771 0.473 -179.5602 0.5937 -0.4816 179.6724 179.812 -0.1915 -0.235 179.7615 0.2526 -179.8349 -179.9024 0.0101 179.8765 -0.0185 -0.1201 179.985 -179.8921 0.0097 0.1942 -179.9041 177.2152 -2.8909 -0.0299 179.8641 -177.2097 2.9118 0.0384 -179.8401 0.0564 -179.8643 -179.8366 0.2427 -0.0732 179.9263 179.8042 -0.1963 -179.9819 -0.0948 -0.0614 179.8257 179.9904 0.1033 -0.0091 -179.8962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00262 0.00270 0.00410 0.00565 0.00675 0.00859 0.01015 0.01256 0.01491 0.01672 0.01734 0.01777 0.01826 0.01891 0.02076 0.02132 0.02333 0.02405 0.02575 0.02591 0.02642 0.02692 0.02778 0.02949 0.03017 0.03070 0.03495 0.03670 0.04006 0.04192 0.04230 0.04410 0.04454 0.04708 0.05113 0.05278 0.05807 0.06049 0.07130 0.07289 0.08426 0.08901 0.09243 0.10019 0.10402 0.10581 0.10886 0.10961 0.11174 0.11478 0.11595 0.11647 0.11902 0.11996 0.12103 0.12199 0.12375 0.14680 0.14767 0.15336 0.15533 0.15919 0.17379 0.17520 0.17679 0.18025 0.19326 0.19552 0.19813 0.20433 0.20710 0.21421 0.21669 0.22398 0.22436 0.23483 0.24108 0.24765 0.25055 0.25064 0.25470 0.27995 0.29381 0.29628 0.29677 0.29778 0.30455 0.31932 0.32930 0.33270 0.33533 0.33572 0.34217 0.34415 0.34585 0.34810 0.35005 0.35246 0.35949 0.35993 0.36079 0.36207 0.36256 0.36283 0.36551 0.37076 0.37159 0.37493 0.38312 0.38528 0.39814 0.40866 0.41238 0.41784 0.43573 0.44902 0.45742 0.46599 0.46729 0.48434 0.48677 0.51102 0.51937 0.52971 0.54888 Angle between quadratic step and forces= 79.40 degrees. 1 2 0.00046820 0.00000012 0.00000007 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 3.34665 3.33869 2.69755 2.74785 2.68261 2.71702 2.61008 2.64241 2.57577 2.74374 2.54030 2.49598 2.50704 2.57592 2.91587 2.89666 2.86901 2.85548 2.06994 2.05429 2.05710 2.05716 2.07060 2.64381 2.64737 2.06407 2.06627 2.06527 2.63203 2.62048 2.04358 2.63006 2.04238 2.63263 2.04627 2.03704 2.03866 2.62652 2.62581 2.63252 2.04645 2.63286 2.04643 2.63000 2.04529 2.62954 2.04513 1.90171 1.87321 2.07472 2.14214 1.91042 2.22240 1.79058 1.79035 1.85596 1.94364 1.91856 1.86905 1.94597 1.92918 1.77044 1.91261 1.89014 2.02280 1.91922 1.93807 1.95259 1.88300 1.90108 1.92520 1.90064 1.90058 1.78362 1.88634 1.92650 1.98799 1.94564 1.92766 2.16784 2.08023 2.03499 1.93024 1.91268 1.92990 1.88834 1.90254 1.89939 2.12988 2.01554 2.13777 2.13530 2.06760 2.08028 2.07525 2.09623 2.11171 2.08137 2.11328 2.08853 2.14943 2.03210 2.10166 1.92782 2.14151 2.21377 2.00545 2.12467 2.15303 2.08124 2.07924 2.12173 2.08322 2.09197 2.10799 2.08312 2.09199 2.10807 2.07561 2.10164 2.10594 2.07581 2.10156 2.10581 2.07846 2.07786 2.12687 0.06310 -1.96718 2.17191 -0.42363 -2.57077 1.59586 0.35573 2.43547 -1.73537 -0.61050 -2.71256 1.46080 0.03402 -3.10934 1.56445 -1.62404 -3.02747 -0.01413 1.55467 -2.60790 -0.54738 -1.43466 0.68596 2.74648 0.01805 -3.13621 3.02391 -0.13035 0.00607 -3.12612 -0.01325 -3.14152 0.00425 3.13627 0.85027 -1.24584 2.95257 -1.17198 3.01510 0.93032 2.98826 0.89216 -1.19262 0.92942 -2.22956 2.98313 -0.17585 -1.22317 1.90104 0.61732 2.64712 -1.44038 2.68696 -1.56643 0.62926 -1.38063 0.64917 2.84485 -1.07854 3.12433 1.03056 -3.06822 1.13465 -0.95911 1.00884 -1.07147 3.11795 -0.00959 3.13287 -3.13421 0.00826 -3.13392 0.01036 -0.00840 3.13587 3.13831 -0.00334 -0.00410 3.13743 0.00441 -3.13871 -3.13989 0.00018 3.13944 -0.00032 -0.00210 3.14133 -3.13971 0.00017 0.00339 -3.13992 3.09299 -0.05045 -0.00052 3.13922 -3.09289 0.05082 0.00067 -3.13880 0.00098 -3.13922 -3.13874 0.00424 -0.00128 3.14031 3.13818 -0.00343 -3.14128 -0.00165 -0.00107 3.13855 3.14142 0.00180 -0.00016 -3.13978 0.00000 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2.09196 2.10800 2.08312 2.09197 2.10809 2.07561 2.10165 2.10593 2.07581 2.10157 2.10581 2.07845 2.07786 2.12687 0.06293 -1.96734 2.17175 -0.42351 -2.57066 1.59599 0.35588 2.43566 -1.73523 -0.61058 -2.71266 1.46070 0.03445 -3.10897 1.56364 -1.62485 -3.02745 -0.01415 1.55488 -2.60764 -0.54713 -1.43441 0.68625 2.74676 0.01805 -3.13624 3.02388 -0.13040 0.00610 -3.12611 -0.01324 -3.14149 0.00422 3.13626 0.85030 -1.24585 2.95259 -1.17196 3.01507 0.93032 2.98832 0.89217 -1.19258 0.92941 -2.22956 2.98313 -0.17584 -1.22322 1.90099 0.61730 2.64710 -1.44039 2.68693 -1.56645 0.62925 -1.38063 0.64917 2.84487 -1.07848 3.12440 1.03063 -3.06815 1.13473 -0.95903 1.00888 -1.07142 3.11799 -0.00959 3.13287 -3.13422 0.00825 -3.13390 0.01038 -0.00838 3.13590 3.13828 -0.00340 -0.00414 3.13737 0.00440 -3.13872 -3.13989 0.00017 3.13943 -0.00026 -0.00208 3.14142 -3.13968 0.00013 0.00342 -3.13995 3.09299 -0.05046 -0.00052 3.13922 -3.09287 0.05083 0.00069 -3.13879 0.00097 -3.13925 -3.13876 0.00422 -0.00130 3.14028 3.13816 -0.00344 -3.14126 -0.00164 -0.00105 3.13857 3.14143 0.00181 -0.00015 -3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002206 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.828166e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.1573468326 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 -0.0518264877 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.834343 0.000000 3.066606 10.482500 0.000000 4.606716 11.358770 2.278821 0.000000 5.118946 5.911752 6.395833 6.331396 0.000000 4.354378 11.902594 2.828380 2.914154 7.865854 0.000000 5.666755 13.104170 3.760156 3.147192 8.737485 1.363038 0.000000 5.749988 13.532153 4.033336 4.586999 9.869624 2.194006 2.262508 0.000000 3.208688 10.278130 1.427482 1.419574 5.727185 2.481608 3.309253 4.325904 0.000000 4.490297 11.718377 1.454102 2.300938 7.362588 3.351697 3.831436 4.074473 2.345408 0.000000 3.423334 10.637066 2.454235 2.383989 6.445383 1.451922 2.471095 3.599410 1.543011 3.397578 0.000000 5.117376 11.851420 2.301095 1.437785 6.899405 3.760513 3.939589 4.912121 2.301774 1.518214 3.526368 0.000000 2.778847 8.923257 2.424607 2.441212 4.196645 3.817298 4.701521 5.757948 1.532845 3.475229 2.527790 3.219462 0.000000 4.979005 11.806055 2.422955 3.662641 7.796437 4.724464 5.260566 5.100178 3.600218 1.511056 4.754126 2.567534 4.383085 0.000000 1.770972 7.686971 3.025658 3.763583 3.687531 4.520386 5.626251 6.334705 2.591954 4.314111 3.235836 4.401550 1.399042 4.955611 0.000000 4.047113 9.053676 3.551060 2.747067 3.632959 4.794293 5.414251 6.809301 2.531150 4.254663 3.511768 3.502913 1.400927 5.121568 2.382198 0.000000 2.683035 6.480717 4.347329 4.879438 2.438695 5.854344 6.920539 7.715116 3.875455 5.548889 4.504648 5.482482 2.447521 6.042076 1.392811 2.775404 0.000000 4.538920 8.079096 4.727355 4.127786 2.358272 6.065295 6.740554 8.108836 3.827915 5.495955 4.703658 4.773901 2.442163 6.175427 2.770320 1.386696 2.416829 0.000000 3.991275 6.723037 5.043244 5.014191 1.381193 6.509420 7.394444 8.500304 4.349017 6.041562 5.104023 5.626370 2.817159 6.574069 2.398077 2.398292 1.391766 1.393126 0.000000 4.446224 12.209386 3.055201 3.888930 8.643135 1.344268 2.210369 1.326671 3.294656 3.516372 2.506491 4.384694 4.613626 4.616642 5.068393 5.766627 6.438940 7.003751 7.285539 0.000000 6.309888 13.976083 4.313615 4.144810 9.851022 2.094619 1.320814 1.363120 4.251968 4.184296 3.495174 4.609819 5.725603 5.423222 6.545853 6.554986 7.897142 7.898578 8.486934 2.099014 0.000000 5.267838 4.514403 7.099284 7.376245 1.398302 8.591886 9.589736 10.515092 6.579147 8.186682 7.188139 7.926542 5.064364 8.515619 4.209833 4.790335 2.818428 3.643176 2.393342 9.233756 10.641263 0.000000 5.613493 4.023370 7.773357 8.035731 2.405430 8.897261 9.914405 10.844256 7.152728 8.976835 7.488894 8.762397 5.690938 9.437793 4.758743 5.516312 3.442806 4.447872 3.232038 9.543341 10.979183 1.389896 0.000000 5.641665 4.023124 7.482310 8.025109 2.403692 9.306004 10.360016 11.093683 7.202911 8.504189 7.966353 8.363290 5.732811 8.590164 4.792338 5.562232 3.464798 4.486188 3.257162 9.816067 11.328356 1.389516 2.425810 0.000000 6.280137 2.729297 8.737278 9.227660 3.676648 9.881353 10.974818 11.727413 8.243453 9.992091 8.520342 9.914452 6.826000 10.357702 5.741272 6.796572 4.462431 5.777536 4.491865 10.407256 11.975710 2.402311 1.393072 2.800461 0.000000 6.305578 2.728619 8.478847 9.218577 3.675556 10.252152 11.380297 11.959288 8.287348 9.568712 8.944251 9.562736 6.861224 9.589677 5.769396 6.834157 4.479609 5.807295 4.510141 10.658800 12.297718 2.402065 2.800244 1.393247 2.432624 0.000000 6.584414 1.766761 9.041093 9.744755 4.145128 10.500077 11.646440 12.241588 8.739284 10.244334 9.177325 10.257493 7.323960 10.409263 6.167684 7.349317 4.879894 6.329722 4.989549 10.919265 12.583099 2.747642 2.398530 2.398615 1.391738 1.391491 0.000000 5.033443 12.551127 2.077096 2.703672 8.277728 2.934284 3.203318 3.177220 2.844332 1.095367 3.446928 2.154145 4.218594 2.161428 5.063858 5.050905 6.377064 6.360336 6.926645 2.910209 3.286378 9.091103 9.793277 9.467092 10.797155 10.501565 11.106805 0.000000 2.708163 9.915606 2.809999 3.329983 6.247361 2.063838 3.285160 3.947543 2.174129 4.026174 1.087084 4.373216 2.702588 5.208058 2.910014 3.860479 4.130673 4.851806 4.955224 2.695735 4.132549 6.799083 6.972810 7.564487 7.888893 8.418034 8.547994 4.129955 0.000000 4.170099 10.838953 3.369350 2.565240 6.380328 2.078031 2.611622 4.249485 2.157300 4.165417 1.088572 3.933170 2.819615 5.586587 3.658195 3.424680 4.741175 4.554990 5.107005 3.331651 3.840610 7.218985 7.434584 8.144403 8.542876 9.169154 9.329334 4.216534 1.770079 0.000000 6.156301 12.905060 3.251291 2.055171 7.808678 4.173265 3.995777 5.060639 3.207942 2.197584 4.195795 1.088600 4.208441 3.112400 5.449798 4.335359 6.516083 5.596957 6.568060 4.801653 4.552946 8.899124 9.734415 9.360296 10.921335 10.588483 11.291428 2.421204 5.148530 4.472261 0.000000 5.206783 11.363060 2.750850 2.089278 6.310176 4.678425 4.967634 5.932018 2.759181 2.173408 4.195556 1.095717 3.162237 2.701745 4.269697 3.178903 5.145001 4.263514 5.132071 5.302680 5.689416 7.367760 8.327921 7.709746 9.487574 8.948490 9.745417 3.060538 4.928930 4.557906 1.794166 0.000000 4.856508 11.805795 2.697289 4.402115 8.274338 4.851561 5.519251 4.913117 4.070426 2.153472 5.013876 3.498749 4.874293 1.092261 5.212939 5.809650 6.329847 6.831403 7.053666 4.447520 5.499988 8.848758 9.707477 8.857559 10.519474 9.738593 10.517210 2.492834 5.295178 5.966535 4.055043 3.727408 0.000000 6.063840 12.796235 3.369514 4.164187 8.631153 5.356782 5.659078 5.502222 4.408282 2.141663 5.536503 2.862364 5.263010 1.093425 5.958390 5.843009 7.017383 6.912799 7.435704 5.251180 5.707170 9.419725 10.390185 9.475552 11.343893 10.510340 11.380948 2.501004 6.106302 6.292943 3.036577 2.996379 1.770426 0.000000 4.792837 11.062152 2.675509 3.865490 7.063876 5.326810 5.963347 5.995956 3.721759 2.153705 5.068137 2.802114 4.117625 1.092896 4.575577 4.724781 5.479523 5.601597 5.931007 5.349681 6.291931 7.762842 8.778111 7.737625 9.685021 8.750447 9.654257 3.069284 5.445068 5.848560 3.505771 2.504289 1.779052 1.778000 0.000000 4.914594 10.083881 3.790403 2.324581 4.491157 4.774732 5.127086 6.743429 2.691959 4.167985 3.664594 3.088845 2.139203 5.142624 3.363436 1.081414 3.856809 2.134282 3.375963 5.854953 6.295702 5.739289 6.466024 6.516524 7.782891 7.825175 8.361985 4.881399 4.273191 3.424794 3.711970 2.814857 5.959869 5.699175 4.851292 0.000000 2.777306 5.539624 5.041546 5.851713 2.713376 6.534723 7.691284 8.283592 4.739859 6.307956 5.240571 6.409171 3.419069 6.675584 2.148979 3.856113 1.080780 3.401380 2.157351 6.975380 8.596957 2.518255 2.976653 2.979126 3.731575 3.733678 4.037477 7.113413 4.687469 5.545683 7.467307 6.079716 6.823291 7.692419 6.091500 4.937526 0.000000 5.621296 8.470501 5.631888 4.731548 2.560983 6.885222 7.420565 8.945166 4.686567 6.242578 5.557763 5.325446 3.423498 6.904738 3.853141 2.155433 3.394208 1.082839 2.146283 7.900219 8.618588 3.956485 4.772153 4.809365 6.134613 6.163789 6.703823 7.105401 5.798905 5.275981 6.017589 4.731185 7.649639 7.538901 6.299237 2.473221 4.292756 0.000000 3.784559 11.531812 2.987552 4.368477 8.405638 2.129488 3.236331 2.153360 3.472424 3.715869 2.821184 4.784869 4.576738 4.580613 4.739775 5.869627 6.076039 7.000161 7.081439 1.077957 3.156263 8.851850 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7.932249 5.618032 8.053006 4.812186 5.388111 3.610725 4.361952 3.314310 9.780504 11.240150 2.145214 3.400692 1.082925 3.883244 2.158297 3.388605 9.118173 7.697512 8.226191 8.903603 7.182266 8.368699 8.873272 7.126886 6.278273 3.324372 4.640703 9.333703 12.213395 4.283836 0.000000 6.829737 2.868808 9.407707 9.873826 4.555297 10.307448 11.396217 12.143715 8.858564 10.713902 8.969212 10.657039 7.495983 11.158796 6.410527 7.508762 5.217562 6.540552 5.303906 10.828761 12.394048 3.387807 2.153761 3.882756 1.082319 3.411274 2.155148 11.459450 8.275310 8.937622 11.655293 10.302234 11.286793 12.166299 10.544729 8.478180 4.484884 6.893321 10.316267 13.411258 2.495177 4.965560 0.000000 6.870189 2.867611 8.979059 9.858284 4.553701 10.928412 12.078412 12.536439 8.930073 10.006403 9.670915 10.072077 7.552084 9.869720 6.454366 7.568492 5.242966 6.586781 5.330976 11.252325 12.938944 3.387435 3.882458 2.153805 3.411187 1.082237 2.154781 10.962182 9.150247 9.974303 11.098335 9.410149 9.969946 10.760511 8.983851 8.546426 4.487296 6.939155 10.629974 13.968663 4.965271 2.495311 4.302010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4082159 0.0650700 0.0625795 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= 1.04D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.38D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96777616390 -2044.96777616372 0.000000000186 -2044.96777616 2 2.038167260311e+03 -1.019021860340e+04 3.415968981803e+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. 13687 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= 720000000 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= 3.16D+02 5.85D+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= 4.76D+01 9.68D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.61D-01 5.30D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.86D-03 3.06D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 5.88D-06 2.05D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.34D-08 1.02D-05. 66 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.01D-11 3.28D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.64D-14 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 857 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.079 -29.825 371.333 10.818 -31.339 334.462 462.493 -34.114 405.448 13.210 -41.319 362.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT156843.800S Tue Jul 6 17:38:56 2021 1.07355139e+00 1.45931933e+00 3.66420178e-01 4.60079332e+02 -2.98250299e+01 3.71333497e+02 1.08178487e+01 -3.13390346e+01 3.34461595e+02 -3.4879 0.0008 0.0016 0.0019 1.7179 8.8355 13.5619 23.6098 31.6630 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 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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/CONF6 #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 CONF62 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 2691.1573468326 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 -0.0518264877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.834343 0.000000 3.066606 10.482500 0.000000 4.606716 11.358770 2.278821 0.000000 5.118946 5.911752 6.395833 6.331396 0.000000 4.354378 11.902594 2.828380 2.914154 7.865854 0.000000 5.666755 13.104170 3.760156 3.147192 8.737485 1.363038 0.000000 5.749988 13.532153 4.033336 4.586999 9.869624 2.194006 2.262508 0.000000 3.208688 10.278130 1.427482 1.419574 5.727185 2.481608 3.309253 4.325904 0.000000 4.490297 11.718377 1.454102 2.300938 7.362588 3.351697 3.831436 4.074473 2.345408 0.000000 3.423334 10.637066 2.454235 2.383989 6.445383 1.451922 2.471095 3.599410 1.543011 3.397578 0.000000 5.117376 11.851420 2.301095 1.437785 6.899405 3.760513 3.939589 4.912121 2.301774 1.518214 3.526368 0.000000 2.778847 8.923257 2.424607 2.441212 4.196645 3.817298 4.701521 5.757948 1.532845 3.475229 2.527790 3.219462 0.000000 4.979005 11.806055 2.422955 3.662641 7.796437 4.724464 5.260566 5.100178 3.600218 1.511056 4.754126 2.567534 4.383085 0.000000 1.770972 7.686971 3.025658 3.763583 3.687531 4.520386 5.626251 6.334705 2.591954 4.314111 3.235836 4.401550 1.399042 4.955611 0.000000 4.047113 9.053676 3.551060 2.747067 3.632959 4.794293 5.414251 6.809301 2.531150 4.254663 3.511768 3.502913 1.400927 5.121568 2.382198 0.000000 2.683035 6.480717 4.347329 4.879438 2.438695 5.854344 6.920539 7.715116 3.875455 5.548889 4.504648 5.482482 2.447521 6.042076 1.392811 2.775404 0.000000 4.538920 8.079096 4.727355 4.127786 2.358272 6.065295 6.740554 8.108836 3.827915 5.495955 4.703658 4.773901 2.442163 6.175427 2.770320 1.386696 2.416829 0.000000 3.991275 6.723037 5.043244 5.014191 1.381193 6.509420 7.394444 8.500304 4.349017 6.041562 5.104023 5.626370 2.817159 6.574069 2.398077 2.398292 1.391766 1.393126 0.000000 4.446224 12.209386 3.055201 3.888930 8.643135 1.344268 2.210369 1.326671 3.294656 3.516372 2.506491 4.384694 4.613626 4.616642 5.068393 5.766627 6.438940 7.003751 7.285539 0.000000 6.309888 13.976083 4.313615 4.144810 9.851022 2.094619 1.320814 1.363120 4.251968 4.184296 3.495174 4.609819 5.725603 5.423222 6.545853 6.554986 7.897142 7.898578 8.486934 2.099014 0.000000 5.267838 4.514403 7.099284 7.376245 1.398302 8.591886 9.589736 10.515092 6.579147 8.186682 7.188139 7.926542 5.064364 8.515619 4.209833 4.790335 2.818428 3.643176 2.393342 9.233756 10.641263 0.000000 5.613493 4.023370 7.773357 8.035731 2.405430 8.897261 9.914405 10.844256 7.152728 8.976835 7.488894 8.762397 5.690938 9.437793 4.758743 5.516312 3.442806 4.447872 3.232038 9.543341 10.979183 1.389896 0.000000 5.641665 4.023124 7.482310 8.025109 2.403692 9.306004 10.360016 11.093683 7.202911 8.504189 7.966353 8.363290 5.732811 8.590164 4.792338 5.562232 3.464798 4.486188 3.257162 9.816067 11.328356 1.389516 2.425810 0.000000 6.280137 2.729297 8.737278 9.227660 3.676648 9.881353 10.974818 11.727413 8.243453 9.992091 8.520342 9.914452 6.826000 10.357702 5.741272 6.796572 4.462431 5.777536 4.491865 10.407256 11.975710 2.402311 1.393072 2.800461 0.000000 6.305578 2.728619 8.478847 9.218577 3.675556 10.252152 11.380297 11.959288 8.287348 9.568712 8.944251 9.562736 6.861224 9.589677 5.769396 6.834157 4.479609 5.807295 4.510141 10.658800 12.297718 2.402065 2.800244 1.393247 2.432624 0.000000 6.584414 1.766761 9.041093 9.744755 4.145128 10.500077 11.646440 12.241588 8.739284 10.244334 9.177325 10.257493 7.323960 10.409263 6.167684 7.349317 4.879894 6.329722 4.989549 10.919265 12.583099 2.747642 2.398530 2.398615 1.391738 1.391491 0.000000 5.033443 12.551127 2.077096 2.703672 8.277728 2.934284 3.203318 3.177220 2.844332 1.095367 3.446928 2.154145 4.218594 2.161428 5.063858 5.050905 6.377064 6.360336 6.926645 2.910209 3.286378 9.091103 9.793277 9.467092 10.797155 10.501565 11.106805 0.000000 2.708163 9.915606 2.809999 3.329983 6.247361 2.063838 3.285160 3.947543 2.174129 4.026174 1.087084 4.373216 2.702588 5.208058 2.910014 3.860479 4.130673 4.851806 4.955224 2.695735 4.132549 6.799083 6.972810 7.564487 7.888893 8.418034 8.547994 4.129955 0.000000 4.170099 10.838953 3.369350 2.565240 6.380328 2.078031 2.611622 4.249485 2.157300 4.165417 1.088572 3.933170 2.819615 5.586587 3.658195 3.424680 4.741175 4.554990 5.107005 3.331651 3.840610 7.218985 7.434584 8.144403 8.542876 9.169154 9.329334 4.216534 1.770079 0.000000 6.156301 12.905060 3.251291 2.055171 7.808678 4.173265 3.995777 5.060639 3.207942 2.197584 4.195795 1.088600 4.208441 3.112400 5.449798 4.335359 6.516083 5.596957 6.568060 4.801653 4.552946 8.899124 9.734415 9.360296 10.921335 10.588483 11.291428 2.421204 5.148530 4.472261 0.000000 5.206783 11.363060 2.750850 2.089278 6.310176 4.678425 4.967634 5.932018 2.759181 2.173408 4.195556 1.095717 3.162237 2.701745 4.269697 3.178903 5.145001 4.263514 5.132071 5.302680 5.689416 7.367760 8.327921 7.709746 9.487574 8.948490 9.745417 3.060538 4.928930 4.557906 1.794166 0.000000 4.856508 11.805795 2.697289 4.402115 8.274338 4.851561 5.519251 4.913117 4.070426 2.153472 5.013876 3.498749 4.874293 1.092261 5.212939 5.809650 6.329847 6.831403 7.053666 4.447520 5.499988 8.848758 9.707477 8.857559 10.519474 9.738593 10.517210 2.492834 5.295178 5.966535 4.055043 3.727408 0.000000 6.063840 12.796235 3.369514 4.164187 8.631153 5.356782 5.659078 5.502222 4.408282 2.141663 5.536503 2.862364 5.263010 1.093425 5.958390 5.843009 7.017383 6.912799 7.435704 5.251180 5.707170 9.419725 10.390185 9.475552 11.343893 10.510340 11.380948 2.501004 6.106302 6.292943 3.036577 2.996379 1.770426 0.000000 4.792837 11.062152 2.675509 3.865490 7.063876 5.326810 5.963347 5.995956 3.721759 2.153705 5.068137 2.802114 4.117625 1.092896 4.575577 4.724781 5.479523 5.601597 5.931007 5.349681 6.291931 7.762842 8.778111 7.737625 9.685021 8.750447 9.654257 3.069284 5.445068 5.848560 3.505771 2.504289 1.779052 1.778000 0.000000 4.914594 10.083881 3.790403 2.324581 4.491157 4.774732 5.127086 6.743429 2.691959 4.167985 3.664594 3.088845 2.139203 5.142624 3.363436 1.081414 3.856809 2.134282 3.375963 5.854953 6.295702 5.739289 6.466024 6.516524 7.782891 7.825175 8.361985 4.881399 4.273191 3.424794 3.711970 2.814857 5.959869 5.699175 4.851292 0.000000 2.777306 5.539624 5.041546 5.851713 2.713376 6.534723 7.691284 8.283592 4.739859 6.307956 5.240571 6.409171 3.419069 6.675584 2.148979 3.856113 1.080780 3.401380 2.157351 6.975380 8.596957 2.518255 2.976653 2.979126 3.731575 3.733678 4.037477 7.113413 4.687469 5.545683 7.467307 6.079716 6.823291 7.692419 6.091500 4.937526 0.000000 5.621296 8.470501 5.631888 4.731548 2.560983 6.885222 7.420565 8.945166 4.686567 6.242578 5.557763 5.325446 3.423498 6.904738 3.853141 2.155433 3.394208 1.082839 2.146283 7.900219 8.618588 3.956485 4.772153 4.809365 6.134613 6.163789 6.703823 7.105401 5.798905 5.275981 6.017589 4.731185 7.649639 7.538901 6.299237 2.473221 4.292756 0.000000 3.784559 11.531812 2.987552 4.368477 8.405638 2.129488 3.236331 2.153360 3.472424 3.715869 2.821184 4.784869 4.576738 4.580613 4.739775 5.869627 6.076039 7.000161 7.081439 1.077957 3.156263 8.851850 9.141837 9.342639 9.898415 10.084883 10.331333 3.306942 2.632991 3.787400 5.369106 5.568512 4.219837 5.351830 5.218510 6.141438 6.471264 7.974442 0.000000 7.381495 15.033786 5.253436 4.866060 10.780920 3.135005 2.099368 2.153884 5.181904 4.921401 4.485504 5.228726 6.665002 6.096991 7.560640 7.389635 8.901532 8.748360 9.423186 3.140573 1.078813 11.623282 11.971659 12.326067 12.996781 13.325070 13.622253 3.953831 5.173222 4.702018 4.960905 6.323800 6.209070 6.215537 7.018247 7.017126 9.633437 9.400817 4.169355 0.000000 5.692718 4.887176 7.742922 7.784969 2.627857 8.550050 9.495206 10.569090 6.954334 8.957714 7.130221 8.659784 5.542439 9.583263 4.753113 5.304077 3.573518 4.292011 3.270555 9.291855 10.610814 2.145552 1.082934 3.400633 2.158097 3.883036 3.388571 9.707645 6.638144 6.938563 9.585946 8.312230 9.894594 10.527313 9.007844 6.185336 3.320667 4.572176 8.975964 11.574266 0.000000 5.741420 4.886711 7.218679 7.765531 2.625222 9.286532 10.301001 11.016541 7.045085 8.102314 7.991811 7.932249 5.618032 8.053006 4.812186 5.388111 3.610725 4.361952 3.314310 9.780504 11.240150 2.145214 3.400692 1.082925 3.883244 2.158297 3.388605 9.118173 7.697512 8.226191 8.903603 7.182266 8.368699 8.873272 7.126886 6.278273 3.324372 4.640703 9.333703 12.213395 4.283836 0.000000 6.829737 2.868808 9.407707 9.873826 4.555297 10.307448 11.396217 12.143715 8.858564 10.713902 8.969212 10.657039 7.495983 11.158796 6.410527 7.508762 5.217562 6.540552 5.303906 10.828761 12.394048 3.387807 2.153761 3.882756 1.082319 3.411274 2.155148 11.459450 8.275310 8.937622 11.655293 10.302234 11.286793 12.166299 10.544729 8.478180 4.484884 6.893321 10.316267 13.411258 2.495177 4.965560 0.000000 6.870189 2.867611 8.979059 9.858284 4.553701 10.928412 12.078412 12.536439 8.930073 10.006403 9.670915 10.072077 7.552084 9.869720 6.454366 7.568492 5.242966 6.586781 5.330976 11.252325 12.938944 3.387435 3.882458 2.153805 3.411187 1.082237 2.154781 10.962182 9.150247 9.974303 11.098335 9.410149 9.969946 10.760511 8.983851 8.546426 4.487296 6.939155 10.629974 13.968663 4.965271 2.495311 4.302010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4082159 0.0650700 0.0625795 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= 1.04D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.38D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96777616392 -2044.96777616392 0.000000000006 -2044.96777616 2 2.038167260199e+03 -1.019021860377e+04 3.415968982287e+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. PT1878.900S Tue Jul 6 17:40:59 2021 GINC-DEPAZ22 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9677762 RMSD=8.399e-10 Dipole=-0.7484846,-1.2565765,-1.1301219 Quadrupole=-10.3209962,9.282928,1.0380682,-19.4739148,-6.7731852,0.311033 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1854477872 0.1897367196 1.8515020106 0 -7.4268722149 -1.6079203604 1.4065854635 0 2.9454783826 -0.3158536675 0.6142957169 0 3.3572023131 0.4941792177 -1.4755263048 0 -2.7795202437 -0.8967051744 -2.1774208848 0 3.7615831562 2.3908828698 0.6996252943 0 4.7955880103 2.8930494383 -0.032859587 0 5.4568345306 2.4740335119 2.0899025451 0 2.4549507825 0.5800379459 -0.3829331618 0 4.2025798796 -0.8873627021 0.1587908717 0 2.4805518898 2.041120159 0.1125112265 0 4.0681462669 -0.7489195926 -1.3471089669 0 1.0345366506 0.1766490406 -0.7944130337 0 4.3367072744 -2.2984136144 0.6824661556 0 -0.021247399 -0.0110902912 0.1041366491 0 0.7417050827 -0.0029808748 -2.1525659191 0 -1.3019957213 -0.3682655113 -0.3106311179 0 -0.5223367863 -0.3586614393 -2.5982281227 0 -1.5451000006 -0.5410504032 -1.6700639703 0 4.1810039511 2.1376722695 1.9514344979 0 5.7813434678 2.9263107939 0.8456220191 0 -3.8523209821 -1.0547019895 -1.2945929822 0 -4.6513182626 0.0420563326 -0.9937020755 0 -4.1274334994 -2.3171569304 -0.7834406897 0 -5.7552751762 -0.1251595704 -0.1606554257 0 -5.2301615468 -2.4910570608 0.050158061 0 -6.0275865643 -1.3908564348 0.3500220622 0 5.019562636 -0.254044651 0.5211105967 0 1.7136968791 2.1970960638 0.8670679304 0 2.2859214189 2.7025353645 -0.7298885089 0 5.0190925978 -0.649564975 -1.8675691108 0 3.4817130134 -1.5698184231 -1.7746789675 0 4.3526950478 -2.3030132736 1.7746002295 0 5.2737533612 -2.7343944757 0.3254730069 0 3.5052196881 -2.9173175882 0.3360450144 0 1.534487088 0.1398937365 -2.8740497766 0 -2.0885906265 -0.5071226845 0.4174298173 0 -0.7254034929 -0.494752311 -3.6531138316 0 3.5341370387 1.7293862232 2.7109456895 0 6.7612280433 3.2949355035 0.5852783491 0 -4.4100701647 1.0141117787 -1.40559191 0 -3.4848250307 -3.1520609674 -1.0338721579 0 -6.3902907006 0.7167157959 0.083096325 0 -5.4609819263 -3.4670629564 0.456817953 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/CONF6 #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 CONF62 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 2691.1573468326 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 -0.0518264877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.834343 0.000000 3.066606 10.482500 0.000000 4.606716 11.358770 2.278821 0.000000 5.118946 5.911752 6.395833 6.331396 0.000000 4.354378 11.902594 2.828380 2.914154 7.865854 0.000000 5.666755 13.104170 3.760156 3.147192 8.737485 1.363038 0.000000 5.749988 13.532153 4.033336 4.586999 9.869624 2.194006 2.262508 0.000000 3.208688 10.278130 1.427482 1.419574 5.727185 2.481608 3.309253 4.325904 0.000000 4.490297 11.718377 1.454102 2.300938 7.362588 3.351697 3.831436 4.074473 2.345408 0.000000 3.423334 10.637066 2.454235 2.383989 6.445383 1.451922 2.471095 3.599410 1.543011 3.397578 0.000000 5.117376 11.851420 2.301095 1.437785 6.899405 3.760513 3.939589 4.912121 2.301774 1.518214 3.526368 0.000000 2.778847 8.923257 2.424607 2.441212 4.196645 3.817298 4.701521 5.757948 1.532845 3.475229 2.527790 3.219462 0.000000 4.979005 11.806055 2.422955 3.662641 7.796437 4.724464 5.260566 5.100178 3.600218 1.511056 4.754126 2.567534 4.383085 0.000000 1.770972 7.686971 3.025658 3.763583 3.687531 4.520386 5.626251 6.334705 2.591954 4.314111 3.235836 4.401550 1.399042 4.955611 0.000000 4.047113 9.053676 3.551060 2.747067 3.632959 4.794293 5.414251 6.809301 2.531150 4.254663 3.511768 3.502913 1.400927 5.121568 2.382198 0.000000 2.683035 6.480717 4.347329 4.879438 2.438695 5.854344 6.920539 7.715116 3.875455 5.548889 4.504648 5.482482 2.447521 6.042076 1.392811 2.775404 0.000000 4.538920 8.079096 4.727355 4.127786 2.358272 6.065295 6.740554 8.108836 3.827915 5.495955 4.703658 4.773901 2.442163 6.175427 2.770320 1.386696 2.416829 0.000000 3.991275 6.723037 5.043244 5.014191 1.381193 6.509420 7.394444 8.500304 4.349017 6.041562 5.104023 5.626370 2.817159 6.574069 2.398077 2.398292 1.391766 1.393126 0.000000 4.446224 12.209386 3.055201 3.888930 8.643135 1.344268 2.210369 1.326671 3.294656 3.516372 2.506491 4.384694 4.613626 4.616642 5.068393 5.766627 6.438940 7.003751 7.285539 0.000000 6.309888 13.976083 4.313615 4.144810 9.851022 2.094619 1.320814 1.363120 4.251968 4.184296 3.495174 4.609819 5.725603 5.423222 6.545853 6.554986 7.897142 7.898578 8.486934 2.099014 0.000000 5.267838 4.514403 7.099284 7.376245 1.398302 8.591886 9.589736 10.515092 6.579147 8.186682 7.188139 7.926542 5.064364 8.515619 4.209833 4.790335 2.818428 3.643176 2.393342 9.233756 10.641263 0.000000 5.613493 4.023370 7.773357 8.035731 2.405430 8.897261 9.914405 10.844256 7.152728 8.976835 7.488894 8.762397 5.690938 9.437793 4.758743 5.516312 3.442806 4.447872 3.232038 9.543341 10.979183 1.389896 0.000000 5.641665 4.023124 7.482310 8.025109 2.403692 9.306004 10.360016 11.093683 7.202911 8.504189 7.966353 8.363290 5.732811 8.590164 4.792338 5.562232 3.464798 4.486188 3.257162 9.816067 11.328356 1.389516 2.425810 0.000000 6.280137 2.729297 8.737278 9.227660 3.676648 9.881353 10.974818 11.727413 8.243453 9.992091 8.520342 9.914452 6.826000 10.357702 5.741272 6.796572 4.462431 5.777536 4.491865 10.407256 11.975710 2.402311 1.393072 2.800461 0.000000 6.305578 2.728619 8.478847 9.218577 3.675556 10.252152 11.380297 11.959288 8.287348 9.568712 8.944251 9.562736 6.861224 9.589677 5.769396 6.834157 4.479609 5.807295 4.510141 10.658800 12.297718 2.402065 2.800244 1.393247 2.432624 0.000000 6.584414 1.766761 9.041093 9.744755 4.145128 10.500077 11.646440 12.241588 8.739284 10.244334 9.177325 10.257493 7.323960 10.409263 6.167684 7.349317 4.879894 6.329722 4.989549 10.919265 12.583099 2.747642 2.398530 2.398615 1.391738 1.391491 0.000000 5.033443 12.551127 2.077096 2.703672 8.277728 2.934284 3.203318 3.177220 2.844332 1.095367 3.446928 2.154145 4.218594 2.161428 5.063858 5.050905 6.377064 6.360336 6.926645 2.910209 3.286378 9.091103 9.793277 9.467092 10.797155 10.501565 11.106805 0.000000 2.708163 9.915606 2.809999 3.329983 6.247361 2.063838 3.285160 3.947543 2.174129 4.026174 1.087084 4.373216 2.702588 5.208058 2.910014 3.860479 4.130673 4.851806 4.955224 2.695735 4.132549 6.799083 6.972810 7.564487 7.888893 8.418034 8.547994 4.129955 0.000000 4.170099 10.838953 3.369350 2.565240 6.380328 2.078031 2.611622 4.249485 2.157300 4.165417 1.088572 3.933170 2.819615 5.586587 3.658195 3.424680 4.741175 4.554990 5.107005 3.331651 3.840610 7.218985 7.434584 8.144403 8.542876 9.169154 9.329334 4.216534 1.770079 0.000000 6.156301 12.905060 3.251291 2.055171 7.808678 4.173265 3.995777 5.060639 3.207942 2.197584 4.195795 1.088600 4.208441 3.112400 5.449798 4.335359 6.516083 5.596957 6.568060 4.801653 4.552946 8.899124 9.734415 9.360296 10.921335 10.588483 11.291428 2.421204 5.148530 4.472261 0.000000 5.206783 11.363060 2.750850 2.089278 6.310176 4.678425 4.967634 5.932018 2.759181 2.173408 4.195556 1.095717 3.162237 2.701745 4.269697 3.178903 5.145001 4.263514 5.132071 5.302680 5.689416 7.367760 8.327921 7.709746 9.487574 8.948490 9.745417 3.060538 4.928930 4.557906 1.794166 0.000000 4.856508 11.805795 2.697289 4.402115 8.274338 4.851561 5.519251 4.913117 4.070426 2.153472 5.013876 3.498749 4.874293 1.092261 5.212939 5.809650 6.329847 6.831403 7.053666 4.447520 5.499988 8.848758 9.707477 8.857559 10.519474 9.738593 10.517210 2.492834 5.295178 5.966535 4.055043 3.727408 0.000000 6.063840 12.796235 3.369514 4.164187 8.631153 5.356782 5.659078 5.502222 4.408282 2.141663 5.536503 2.862364 5.263010 1.093425 5.958390 5.843009 7.017383 6.912799 7.435704 5.251180 5.707170 9.419725 10.390185 9.475552 11.343893 10.510340 11.380948 2.501004 6.106302 6.292943 3.036577 2.996379 1.770426 0.000000 4.792837 11.062152 2.675509 3.865490 7.063876 5.326810 5.963347 5.995956 3.721759 2.153705 5.068137 2.802114 4.117625 1.092896 4.575577 4.724781 5.479523 5.601597 5.931007 5.349681 6.291931 7.762842 8.778111 7.737625 9.685021 8.750447 9.654257 3.069284 5.445068 5.848560 3.505771 2.504289 1.779052 1.778000 0.000000 4.914594 10.083881 3.790403 2.324581 4.491157 4.774732 5.127086 6.743429 2.691959 4.167985 3.664594 3.088845 2.139203 5.142624 3.363436 1.081414 3.856809 2.134282 3.375963 5.854953 6.295702 5.739289 6.466024 6.516524 7.782891 7.825175 8.361985 4.881399 4.273191 3.424794 3.711970 2.814857 5.959869 5.699175 4.851292 0.000000 2.777306 5.539624 5.041546 5.851713 2.713376 6.534723 7.691284 8.283592 4.739859 6.307956 5.240571 6.409171 3.419069 6.675584 2.148979 3.856113 1.080780 3.401380 2.157351 6.975380 8.596957 2.518255 2.976653 2.979126 3.731575 3.733678 4.037477 7.113413 4.687469 5.545683 7.467307 6.079716 6.823291 7.692419 6.091500 4.937526 0.000000 5.621296 8.470501 5.631888 4.731548 2.560983 6.885222 7.420565 8.945166 4.686567 6.242578 5.557763 5.325446 3.423498 6.904738 3.853141 2.155433 3.394208 1.082839 2.146283 7.900219 8.618588 3.956485 4.772153 4.809365 6.134613 6.163789 6.703823 7.105401 5.798905 5.275981 6.017589 4.731185 7.649639 7.538901 6.299237 2.473221 4.292756 0.000000 3.784559 11.531812 2.987552 4.368477 8.405638 2.129488 3.236331 2.153360 3.472424 3.715869 2.821184 4.784869 4.576738 4.580613 4.739775 5.869627 6.076039 7.000161 7.081439 1.077957 3.156263 8.851850 9.141837 9.342639 9.898415 10.084883 10.331333 3.306942 2.632991 3.787400 5.369106 5.568512 4.219837 5.351830 5.218510 6.141438 6.471264 7.974442 0.000000 7.381495 15.033786 5.253436 4.866060 10.780920 3.135005 2.099368 2.153884 5.181904 4.921401 4.485504 5.228726 6.665002 6.096991 7.560640 7.389635 8.901532 8.748360 9.423186 3.140573 1.078813 11.623282 11.971659 12.326067 12.996781 13.325070 13.622253 3.953831 5.173222 4.702018 4.960905 6.323800 6.209070 6.215537 7.018247 7.017126 9.633437 9.400817 4.169355 0.000000 5.692718 4.887176 7.742922 7.784969 2.627857 8.550050 9.495206 10.569090 6.954334 8.957714 7.130221 8.659784 5.542439 9.583263 4.753113 5.304077 3.573518 4.292011 3.270555 9.291855 10.610814 2.145552 1.082934 3.400633 2.158097 3.883036 3.388571 9.707645 6.638144 6.938563 9.585946 8.312230 9.894594 10.527313 9.007844 6.185336 3.320667 4.572176 8.975964 11.574266 0.000000 5.741420 4.886711 7.218679 7.765531 2.625222 9.286532 10.301001 11.016541 7.045085 8.102314 7.991811 7.932249 5.618032 8.053006 4.812186 5.388111 3.610725 4.361952 3.314310 9.780504 11.240150 2.145214 3.400692 1.082925 3.883244 2.158297 3.388605 9.118173 7.697512 8.226191 8.903603 7.182266 8.368699 8.873272 7.126886 6.278273 3.324372 4.640703 9.333703 12.213395 4.283836 0.000000 6.829737 2.868808 9.407707 9.873826 4.555297 10.307448 11.396217 12.143715 8.858564 10.713902 8.969212 10.657039 7.495983 11.158796 6.410527 7.508762 5.217562 6.540552 5.303906 10.828761 12.394048 3.387807 2.153761 3.882756 1.082319 3.411274 2.155148 11.459450 8.275310 8.937622 11.655293 10.302234 11.286793 12.166299 10.544729 8.478180 4.484884 6.893321 10.316267 13.411258 2.495177 4.965560 0.000000 6.870189 2.867611 8.979059 9.858284 4.553701 10.928412 12.078412 12.536439 8.930073 10.006403 9.670915 10.072077 7.552084 9.869720 6.454366 7.568492 5.242966 6.586781 5.330976 11.252325 12.938944 3.387435 3.882458 2.153805 3.411187 1.082237 2.154781 10.962182 9.150247 9.974303 11.098335 9.410149 9.969946 10.760511 8.983851 8.546426 4.487296 6.939155 10.629974 13.968663 4.965271 2.495311 4.302010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4082159 0.0650700 0.0625795 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= 1.04D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.38D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96777616393 -2044.96777616 1 2.038167260074e+03 -1.019021860326e+04 3.415968981902e+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 4.8400 256.16 0.0487 0.000 103 106 -0.13596 103 108 -0.10325 103 109 -0.18448 105 106 0.62476 105 108 -0.17343 -2044.78990867 2 Singlet-A 5.0395 246.03 0.0073 0.000 101 107 0.25047 103 107 -0.12019 104 106 0.54042 104 108 0.13074 104 109 -0.11660 105 107 0.30135 3 Singlet-A 5.1427 241.09 0.0055 0.000 101 107 -0.13726 104 106 -0.26681 105 107 0.62731 4 Singlet-A 5.1917 238.81 0.0484 0.000 103 106 0.14851 103 109 0.19009 105 106 0.25805 105 108 0.58424 105 109 -0.13246 5 Singlet-A 5.4408 227.88 0.2020 0.000 103 106 0.33546 104 107 0.22278 105 109 0.55044 6 Singlet-A 5.5396 223.82 0.0010 0.000 101 107 0.18518 103 107 -0.11530 104 106 -0.28977 104 108 0.51469 104 109 -0.30935 7 Singlet-A 5.6463 219.58 0.4400 0.000 101 106 0.11521 103 106 0.47753 103 109 -0.11934 104 107 -0.27057 104 108 -0.12509 104 109 -0.13478 105 108 -0.14288 105 109 -0.16833 105 110 0.21083 8 Singlet-A 5.6711 218.62 0.0214 0.000 101 106 -0.21562 104 107 0.43767 104 109 0.16379 105 109 -0.19597 105 110 0.31566 105 111 0.16804 105 112 -0.14024 9 Singlet-A 5.6848 218.10 0.0834 0.000 101 106 0.13134 103 106 0.12184 104 107 -0.18769 104 108 0.36100 104 109 0.52132 104 110 0.10904 10 Singlet-A 5.7306 216.35 0.0015 0.000 100 106 0.21948 102 106 0.58974 102 108 -0.14923 102 109 0.18321 PT73542.800S Tue Jul 6 18:57:46 2021 GINC-DEPAZ22 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9677762 RMSD=3.409e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1854477872 0.1897367196 1.8515020106 0 -7.4268722149 -1.6079203604 1.4065854635 0 2.9454783826 -0.3158536675 0.6142957169 0 3.3572023131 0.4941792177 -1.4755263048 0 -2.7795202437 -0.8967051744 -2.1774208848 0 3.7615831562 2.3908828698 0.6996252943 0 4.7955880103 2.8930494383 -0.032859587 0 5.4568345306 2.4740335119 2.0899025451 0 2.4549507825 0.5800379459 -0.3829331618 0 4.2025798796 -0.8873627021 0.1587908717 0 2.4805518898 2.041120159 0.1125112265 0 4.0681462669 -0.7489195926 -1.3471089669 0 1.0345366506 0.1766490406 -0.7944130337 0 4.3367072744 -2.2984136144 0.6824661556 0 -0.021247399 -0.0110902912 0.1041366491 0 0.7417050827 -0.0029808748 -2.1525659191 0 -1.3019957213 -0.3682655113 -0.3106311179 0 -0.5223367863 -0.3586614393 -2.5982281227 0 -1.5451000006 -0.5410504032 -1.6700639703 0 4.1810039511 2.1376722695 1.9514344979 0 5.7813434678 2.9263107939 0.8456220191 0 -3.8523209821 -1.0547019895 -1.2945929822 0 -4.6513182626 0.0420563326 -0.9937020755 0 -4.1274334994 -2.3171569304 -0.7834406897 0 -5.7552751762 -0.1251595704 -0.1606554257 0 -5.2301615468 -2.4910570608 0.050158061 0 -6.0275865643 -1.3908564348 0.3500220622 0 5.019562636 -0.254044651 0.5211105967 0 1.7136968791 2.1970960638 0.8670679304 0 2.2859214189 2.7025353645 -0.7298885089 0 5.0190925978 -0.649564975 -1.8675691108 0 3.4817130134 -1.5698184231 -1.7746789675 0 4.3526950478 -2.3030132736 1.7746002295 0 5.2737533612 -2.7343944757 0.3254730069 0 3.5052196881 -2.9173175882 0.3360450144 0 1.534487088 0.1398937365 -2.8740497766 0 -2.0885906265 -0.5071226845 0.4174298173 0 -0.7254034929 -0.494752311 -3.6531138316 0 3.5341370387 1.7293862232 2.7109456895 0 6.7612280433 3.2949355035 0.5852783491 0 -4.4100701647 1.0141117787 -1.40559191 0 -3.4848250307 -3.1520609674 -1.0338721579 0 -6.3902907006 0.7167157959 0.083096325 0 -5.4609819263 -3.4670629564 0.456817953 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/CONF6 #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 CONF62 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 2691.1573468326 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 -0.0518264877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.834343 0.000000 3.066606 10.482500 0.000000 4.606716 11.358770 2.278821 0.000000 5.118946 5.911752 6.395833 6.331396 0.000000 4.354378 11.902594 2.828380 2.914154 7.865854 0.000000 5.666755 13.104170 3.760156 3.147192 8.737485 1.363038 0.000000 5.749988 13.532153 4.033336 4.586999 9.869624 2.194006 2.262508 0.000000 3.208688 10.278130 1.427482 1.419574 5.727185 2.481608 3.309253 4.325904 0.000000 4.490297 11.718377 1.454102 2.300938 7.362588 3.351697 3.831436 4.074473 2.345408 0.000000 3.423334 10.637066 2.454235 2.383989 6.445383 1.451922 2.471095 3.599410 1.543011 3.397578 0.000000 5.117376 11.851420 2.301095 1.437785 6.899405 3.760513 3.939589 4.912121 2.301774 1.518214 3.526368 0.000000 2.778847 8.923257 2.424607 2.441212 4.196645 3.817298 4.701521 5.757948 1.532845 3.475229 2.527790 3.219462 0.000000 4.979005 11.806055 2.422955 3.662641 7.796437 4.724464 5.260566 5.100178 3.600218 1.511056 4.754126 2.567534 4.383085 0.000000 1.770972 7.686971 3.025658 3.763583 3.687531 4.520386 5.626251 6.334705 2.591954 4.314111 3.235836 4.401550 1.399042 4.955611 0.000000 4.047113 9.053676 3.551060 2.747067 3.632959 4.794293 5.414251 6.809301 2.531150 4.254663 3.511768 3.502913 1.400927 5.121568 2.382198 0.000000 2.683035 6.480717 4.347329 4.879438 2.438695 5.854344 6.920539 7.715116 3.875455 5.548889 4.504648 5.482482 2.447521 6.042076 1.392811 2.775404 0.000000 4.538920 8.079096 4.727355 4.127786 2.358272 6.065295 6.740554 8.108836 3.827915 5.495955 4.703658 4.773901 2.442163 6.175427 2.770320 1.386696 2.416829 0.000000 3.991275 6.723037 5.043244 5.014191 1.381193 6.509420 7.394444 8.500304 4.349017 6.041562 5.104023 5.626370 2.817159 6.574069 2.398077 2.398292 1.391766 1.393126 0.000000 4.446224 12.209386 3.055201 3.888930 8.643135 1.344268 2.210369 1.326671 3.294656 3.516372 2.506491 4.384694 4.613626 4.616642 5.068393 5.766627 6.438940 7.003751 7.285539 0.000000 6.309888 13.976083 4.313615 4.144810 9.851022 2.094619 1.320814 1.363120 4.251968 4.184296 3.495174 4.609819 5.725603 5.423222 6.545853 6.554986 7.897142 7.898578 8.486934 2.099014 0.000000 5.267838 4.514403 7.099284 7.376245 1.398302 8.591886 9.589736 10.515092 6.579147 8.186682 7.188139 7.926542 5.064364 8.515619 4.209833 4.790335 2.818428 3.643176 2.393342 9.233756 10.641263 0.000000 5.613493 4.023370 7.773357 8.035731 2.405430 8.897261 9.914405 10.844256 7.152728 8.976835 7.488894 8.762397 5.690938 9.437793 4.758743 5.516312 3.442806 4.447872 3.232038 9.543341 10.979183 1.389896 0.000000 5.641665 4.023124 7.482310 8.025109 2.403692 9.306004 10.360016 11.093683 7.202911 8.504189 7.966353 8.363290 5.732811 8.590164 4.792338 5.562232 3.464798 4.486188 3.257162 9.816067 11.328356 1.389516 2.425810 0.000000 6.280137 2.729297 8.737278 9.227660 3.676648 9.881353 10.974818 11.727413 8.243453 9.992091 8.520342 9.914452 6.826000 10.357702 5.741272 6.796572 4.462431 5.777536 4.491865 10.407256 11.975710 2.402311 1.393072 2.800461 0.000000 6.305578 2.728619 8.478847 9.218577 3.675556 10.252152 11.380297 11.959288 8.287348 9.568712 8.944251 9.562736 6.861224 9.589677 5.769396 6.834157 4.479609 5.807295 4.510141 10.658800 12.297718 2.402065 2.800244 1.393247 2.432624 0.000000 6.584414 1.766761 9.041093 9.744755 4.145128 10.500077 11.646440 12.241588 8.739284 10.244334 9.177325 10.257493 7.323960 10.409263 6.167684 7.349317 4.879894 6.329722 4.989549 10.919265 12.583099 2.747642 2.398530 2.398615 1.391738 1.391491 0.000000 5.033443 12.551127 2.077096 2.703672 8.277728 2.934284 3.203318 3.177220 2.844332 1.095367 3.446928 2.154145 4.218594 2.161428 5.063858 5.050905 6.377064 6.360336 6.926645 2.910209 3.286378 9.091103 9.793277 9.467092 10.797155 10.501565 11.106805 0.000000 2.708163 9.915606 2.809999 3.329983 6.247361 2.063838 3.285160 3.947543 2.174129 4.026174 1.087084 4.373216 2.702588 5.208058 2.910014 3.860479 4.130673 4.851806 4.955224 2.695735 4.132549 6.799083 6.972810 7.564487 7.888893 8.418034 8.547994 4.129955 0.000000 4.170099 10.838953 3.369350 2.565240 6.380328 2.078031 2.611622 4.249485 2.157300 4.165417 1.088572 3.933170 2.819615 5.586587 3.658195 3.424680 4.741175 4.554990 5.107005 3.331651 3.840610 7.218985 7.434584 8.144403 8.542876 9.169154 9.329334 4.216534 1.770079 0.000000 6.156301 12.905060 3.251291 2.055171 7.808678 4.173265 3.995777 5.060639 3.207942 2.197584 4.195795 1.088600 4.208441 3.112400 5.449798 4.335359 6.516083 5.596957 6.568060 4.801653 4.552946 8.899124 9.734415 9.360296 10.921335 10.588483 11.291428 2.421204 5.148530 4.472261 0.000000 5.206783 11.363060 2.750850 2.089278 6.310176 4.678425 4.967634 5.932018 2.759181 2.173408 4.195556 1.095717 3.162237 2.701745 4.269697 3.178903 5.145001 4.263514 5.132071 5.302680 5.689416 7.367760 8.327921 7.709746 9.487574 8.948490 9.745417 3.060538 4.928930 4.557906 1.794166 0.000000 4.856508 11.805795 2.697289 4.402115 8.274338 4.851561 5.519251 4.913117 4.070426 2.153472 5.013876 3.498749 4.874293 1.092261 5.212939 5.809650 6.329847 6.831403 7.053666 4.447520 5.499988 8.848758 9.707477 8.857559 10.519474 9.738593 10.517210 2.492834 5.295178 5.966535 4.055043 3.727408 0.000000 6.063840 12.796235 3.369514 4.164187 8.631153 5.356782 5.659078 5.502222 4.408282 2.141663 5.536503 2.862364 5.263010 1.093425 5.958390 5.843009 7.017383 6.912799 7.435704 5.251180 5.707170 9.419725 10.390185 9.475552 11.343893 10.510340 11.380948 2.501004 6.106302 6.292943 3.036577 2.996379 1.770426 0.000000 4.792837 11.062152 2.675509 3.865490 7.063876 5.326810 5.963347 5.995956 3.721759 2.153705 5.068137 2.802114 4.117625 1.092896 4.575577 4.724781 5.479523 5.601597 5.931007 5.349681 6.291931 7.762842 8.778111 7.737625 9.685021 8.750447 9.654257 3.069284 5.445068 5.848560 3.505771 2.504289 1.779052 1.778000 0.000000 4.914594 10.083881 3.790403 2.324581 4.491157 4.774732 5.127086 6.743429 2.691959 4.167985 3.664594 3.088845 2.139203 5.142624 3.363436 1.081414 3.856809 2.134282 3.375963 5.854953 6.295702 5.739289 6.466024 6.516524 7.782891 7.825175 8.361985 4.881399 4.273191 3.424794 3.711970 2.814857 5.959869 5.699175 4.851292 0.000000 2.777306 5.539624 5.041546 5.851713 2.713376 6.534723 7.691284 8.283592 4.739859 6.307956 5.240571 6.409171 3.419069 6.675584 2.148979 3.856113 1.080780 3.401380 2.157351 6.975380 8.596957 2.518255 2.976653 2.979126 3.731575 3.733678 4.037477 7.113413 4.687469 5.545683 7.467307 6.079716 6.823291 7.692419 6.091500 4.937526 0.000000 5.621296 8.470501 5.631888 4.731548 2.560983 6.885222 7.420565 8.945166 4.686567 6.242578 5.557763 5.325446 3.423498 6.904738 3.853141 2.155433 3.394208 1.082839 2.146283 7.900219 8.618588 3.956485 4.772153 4.809365 6.134613 6.163789 6.703823 7.105401 5.798905 5.275981 6.017589 4.731185 7.649639 7.538901 6.299237 2.473221 4.292756 0.000000 3.784559 11.531812 2.987552 4.368477 8.405638 2.129488 3.236331 2.153360 3.472424 3.715869 2.821184 4.784869 4.576738 4.580613 4.739775 5.869627 6.076039 7.000161 7.081439 1.077957 3.156263 8.851850 9.141837 9.342639 9.898415 10.084883 10.331333 3.306942 2.632991 3.787400 5.369106 5.568512 4.219837 5.351830 5.218510 6.141438 6.471264 7.974442 0.000000 7.381495 15.033786 5.253436 4.866060 10.780920 3.135005 2.099368 2.153884 5.181904 4.921401 4.485504 5.228726 6.665002 6.096991 7.560640 7.389635 8.901532 8.748360 9.423186 3.140573 1.078813 11.623282 11.971659 12.326067 12.996781 13.325070 13.622253 3.953831 5.173222 4.702018 4.960905 6.323800 6.209070 6.215537 7.018247 7.017126 9.633437 9.400817 4.169355 0.000000 5.692718 4.887176 7.742922 7.784969 2.627857 8.550050 9.495206 10.569090 6.954334 8.957714 7.130221 8.659784 5.542439 9.583263 4.753113 5.304077 3.573518 4.292011 3.270555 9.291855 10.610814 2.145552 1.082934 3.400633 2.158097 3.883036 3.388571 9.707645 6.638144 6.938563 9.585946 8.312230 9.894594 10.527313 9.007844 6.185336 3.320667 4.572176 8.975964 11.574266 0.000000 5.741420 4.886711 7.218679 7.765531 2.625222 9.286532 10.301001 11.016541 7.045085 8.102314 7.991811 7.932249 5.618032 8.053006 4.812186 5.388111 3.610725 4.361952 3.314310 9.780504 11.240150 2.145214 3.400692 1.082925 3.883244 2.158297 3.388605 9.118173 7.697512 8.226191 8.903603 7.182266 8.368699 8.873272 7.126886 6.278273 3.324372 4.640703 9.333703 12.213395 4.283836 0.000000 6.829737 2.868808 9.407707 9.873826 4.555297 10.307448 11.396217 12.143715 8.858564 10.713902 8.969212 10.657039 7.495983 11.158796 6.410527 7.508762 5.217562 6.540552 5.303906 10.828761 12.394048 3.387807 2.153761 3.882756 1.082319 3.411274 2.155148 11.459450 8.275310 8.937622 11.655293 10.302234 11.286793 12.166299 10.544729 8.478180 4.484884 6.893321 10.316267 13.411258 2.495177 4.965560 0.000000 6.870189 2.867611 8.979059 9.858284 4.553701 10.928412 12.078412 12.536439 8.930073 10.006403 9.670915 10.072077 7.552084 9.869720 6.454366 7.568492 5.242966 6.586781 5.330976 11.252325 12.938944 3.387435 3.882458 2.153805 3.411187 1.082237 2.154781 10.962182 9.150247 9.974303 11.098335 9.410149 9.969946 10.760511 8.983851 8.546426 4.487296 6.939155 10.629974 13.968663 4.965271 2.495311 4.302010 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4082159 0.0650700 0.0625795 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= 1.05D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.07D-07 NBFU= 1217 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= 1331 1331 1331 1331 1331 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97266177466 -2045.05531023400 -0.082648459342 -2045.05525222208 0.000058011923 -2045.05584391901 -0.000591696929 -2045.05589246214 -0.000048543130 -2045.05589864221 -0.000006180067 -2045.05589915663 -0.000000514418 -2045.05589919084 -0.000000034216 -2045.05589919732 -0.000000006483 -2045.05589919764 -0.000000000317 -2045.05589919782 -0.000000000181 -2045.05589919791 -0.000000000090 -2045.05589920 12 2.037751081001e+03 -1.019035942888e+04 3.416437863566e+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. PT55623.200S Tue Jul 6 19:55:49 2021 GINC-DEPAZ22 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0558992 RMSD=5.087e-09 Dipole=-0.761873,-1.2328118,-1.156014 Quadrupole=-10.7074298,9.2560966,1.4513331,-19.1164964,-6.2016051,0.3279638 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1854477872 0.1897367196 1.8515020106 0 -7.4268722149 -1.6079203604 1.4065854635 0 2.9454783826 -0.3158536675 0.6142957169 0 3.3572023131 0.4941792177 -1.4755263048 0 -2.7795202437 -0.8967051744 -2.1774208848 0 3.7615831562 2.3908828698 0.6996252943 0 4.7955880103 2.8930494383 -0.032859587 0 5.4568345306 2.4740335119 2.0899025451 0 2.4549507825 0.5800379459 -0.3829331618 0 4.2025798796 -0.8873627021 0.1587908717 0 2.4805518898 2.041120159 0.1125112265 0 4.0681462669 -0.7489195926 -1.3471089669 0 1.0345366506 0.1766490406 -0.7944130337 0 4.3367072744 -2.2984136144 0.6824661556 0 -0.021247399 -0.0110902912 0.1041366491 0 0.7417050827 -0.0029808748 -2.1525659191 0 -1.3019957213 -0.3682655113 -0.3106311179 0 -0.5223367863 -0.3586614393 -2.5982281227 0 -1.5451000006 -0.5410504032 -1.6700639703 0 4.1810039511 2.1376722695 1.9514344979 0 5.7813434678 2.9263107939 0.8456220191 0 -3.8523209821 -1.0547019895 -1.2945929822 0 -4.6513182626 0.0420563326 -0.9937020755 0 -4.1274334994 -2.3171569304 -0.7834406897 0 -5.7552751762 -0.1251595704 -0.1606554257 0 -5.2301615468 -2.4910570608 0.050158061 0 -6.0275865643 -1.3908564348 0.3500220622 0 5.019562636 -0.254044651 0.5211105967 0 1.7136968791 2.1970960638 0.8670679304 0 2.2859214189 2.7025353645 -0.7298885089 0 5.0190925978 -0.649564975 -1.8675691108 0 3.4817130134 -1.5698184231 -1.7746789675 0 4.3526950478 -2.3030132736 1.7746002295 0 5.2737533612 -2.7343944757 0.3254730069 0 3.5052196881 -2.9173175882 0.3360450144 0 1.534487088 0.1398937365 -2.8740497766 0 -2.0885906265 -0.5071226845 0.4174298173 0 -0.7254034929 -0.494752311 -3.6531138316 0 3.5341370387 1.7293862232 2.7109456895 0 6.7612280433 3.2949355035 0.5852783491 0 -4.4100701647 1.0141117787 -1.40559191 0 -3.4848250307 -3.1520609674 -1.0338721579 0 -6.3902907006 0.7167157959 0.083096325 0 -5.4609819263 -3.4670629564 0.456817953