Gaussian 16 GINC-DEPAZ19 PAULAPLA Optimization difenoconazole_RS CONF42 water EM64L-G16RevC.01 15-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-2512932/Gau-27164.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512932/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF42/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_RS CONF42 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 1.7335 1.7324 1.4029 1.4325 1.3949 1.4166 1.3651 1.3723 1.3372 1.4404 1.335 1.3067 1.3106 1.347 1.5341 1.5264 1.527 1.5131 1.0925 1.0872 1.09 1.0893 1.095 1.3931 1.3914 1.0915 1.0902 1.0903 1.3841 1.3843 1.0803 1.3867 1.0818 1.3863 1.0815 1.078 1.0787 1.3886 1.3866 1.3853 1.0825 1.3864 1.0822 1.3869 1.0812 1.3854 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 109.4302 105.5259 120.3464 121.5261 109.6535 128.1587 102.3355 102.0055 105.9888 108.6982 109.9569 108.1355 112.7849 111.0752 102.489 109.9449 108.9035 113.9218 111.0889 110.1607 110.9116 107.8158 109.5226 110.9696 109.4644 108.0938 102.8707 108.7789 111.1748 113.4808 111.7993 108.6296 123.2602 119.8571 116.7195 111.5364 111.1476 109.9487 108.3701 108.0904 107.613 121.7315 116.2122 122.0529 122.5821 119.3289 118.0851 119.4562 120.5941 119.9449 118.9852 119.4176 121.5951 116.1858 123.5728 120.1829 110.5082 123.2386 126.2372 115.4848 121.4112 123.1024 121.9336 117.3535 120.6325 119.587 121.1065 119.3063 119.8182 120.2091 119.9707 119.6151 119.6551 120.7284 119.4109 119.791 120.7968 119.4942 119.5762 120.9293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -18.0569 -134.0848 104.1271 -4.5403 116.9391 -122.2762 34.8868 151.2952 -85.475 -36.8228 -157.4455 82.9802 152.5293 -30.2546 -46.8641 136.3802 172.3388 0.945 -96.45 25.2315 142.6225 73.2254 -165.093 -47.7021 -1.2091 -179.8329 -171.8732 9.5029 -0.4134 179.1382 0.8754 179.4484 -0.2773 -179.8205 -69.8026 170.3823 51.1592 175.5614 55.7463 -63.4768 51.3012 -68.5139 172.263 -167.044 17.7549 -48.9851 135.8137 72.5948 -102.6064 24.8929 142.234 -94.4771 -93.8231 23.518 146.8068 141.0648 -101.5942 21.6947 -64.4684 56.5913 175.6394 49.9025 170.9621 -69.9898 175.5069 -63.4334 55.6147 2.4029 -176.9092 177.7439 -1.5683 175.989 -3.2875 0.4807 -178.7958 -177.7682 1.4362 1.5797 -179.2159 0.5749 -178.9012 179.86 0.3838 176.8647 -0.4521 -2.3449 -179.6617 -177.7017 -0.5918 1.7626 178.8725 -177.2968 2.5481 -0.6458 179.1991 176.7458 -2.7323 -0.0544 -179.5325 0.6757 -179.7408 -179.172 0.4115 0.7149 -179.6939 -179.8057 -0.2145 179.8113 -0.0126 0.2324 -179.5915 179.4903 -0.6859 -0.0967 179.7271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2759.2326620635 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= 1.36D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.21D-07 NBFU= 709 Berny optimization. local minimum Step number 25 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00267 0.00467 0.00600 0.00750 0.01177 0.01340 0.01546 0.01767 0.01873 0.02127 0.02240 0.02251 0.02256 0.02265 0.02268 0.02272 0.02273 0.02275 0.02277 0.02278 0.02280 0.02291 0.02328 0.02390 0.02573 0.02652 0.02677 0.02824 0.04026 0.04152 0.04585 0.04865 0.05104 0.05339 0.05736 0.05760 0.05888 0.06197 0.06900 0.07678 0.09255 0.09313 0.10843 0.11249 0.11583 0.12887 0.14971 0.15204 0.15794 0.15913 0.15964 0.15991 0.16001 0.16005 0.16015 0.16026 0.16040 0.16057 0.16209 0.16250 0.19419 0.20326 0.21741 0.22030 0.22509 0.22880 0.23136 0.23314 0.23725 0.24253 0.24520 0.24729 0.24823 0.25024 0.25156 0.25903 0.26880 0.27734 0.29198 0.30309 0.31208 0.32179 0.32349 0.34256 0.34568 0.34678 0.34784 0.34801 0.34865 0.34913 0.35097 0.35627 0.35710 0.35749 0.35769 0.35798 0.35828 0.35871 0.36130 0.36193 0.36346 0.37793 0.40227 0.40476 0.41047 0.43424 0.43599 0.43683 0.43860 0.44899 0.47473 0.47677 0.47892 0.47938 0.48113 0.48197 0.48960 0.49497 0.50791 0.51542 0.53858 0.55525 0.59674 0.61240 0.65838 -1.77224621e-05 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 3.34096 3.33893 2.67799 2.74904 2.67607 2.72286 2.61162 2.63872 2.57625 2.74772 2.54093 2.49567 2.50699 2.57594 2.90318 2.90397 2.92118 2.86110 2.06564 2.05313 2.05809 2.05816 2.06580 2.64806 2.64127 2.06609 2.06494 2.06602 2.62352 2.62748 2.04369 2.63199 2.04448 2.62984 2.04394 2.03680 2.03850 2.63023 2.62410 2.62985 2.04674 2.63452 2.04627 2.63165 2.04538 2.62780 2.04534 1.87937 1.83950 2.07603 2.12398 1.91060 2.23608 1.79119 1.79199 1.82493 1.88529 1.93183 1.87770 1.96966 1.96700 1.79882 1.89847 1.89161 2.00599 1.92583 1.93526 1.94714 1.88640 1.90704 1.92394 1.88839 1.91077 1.82115 1.87907 1.91837 1.97491 1.94792 1.91850 2.16677 2.07859 2.03616 1.92705 1.92995 1.91404 1.90317 1.89843 1.89053 2.12898 2.02260 2.13145 2.14077 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0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.34096 3.33893 2.67800 2.74904 2.67607 2.72286 2.61163 2.63871 2.57625 2.74772 2.54094 2.49567 2.50699 2.57594 2.90319 2.90397 2.92117 2.86111 2.06564 2.05313 2.05809 2.05815 2.06580 2.64806 2.64127 2.06609 2.06494 2.06602 2.62352 2.62748 2.04369 2.63199 2.04448 2.62984 2.04394 2.03680 2.03850 2.63023 2.62410 2.62985 2.04673 2.63452 2.04627 2.63165 2.04538 2.62780 2.04534 1.87940 1.83948 2.07605 2.12398 1.91060 2.23608 1.79119 1.79199 1.82493 1.88528 1.93183 1.87770 1.96966 1.96700 1.79882 1.89847 1.89161 2.00598 1.92584 1.93527 1.94714 1.88641 1.90704 1.92395 1.88838 1.91077 1.82114 1.87908 1.91837 1.97491 1.94792 1.91850 2.16677 2.07859 2.03617 1.92705 1.92995 1.91404 1.90317 1.89843 1.89053 2.12898 2.02260 2.13145 2.14077 2.06631 2.07606 2.08155 2.11298 2.08862 2.07272 2.09887 2.11159 2.01920 2.15992 2.10338 1.92651 2.14274 2.21388 2.00428 2.12505 2.15382 2.09796 2.06373 2.11999 2.08349 2.09349 2.10620 2.08415 2.09105 2.10799 2.07681 2.10137 2.10499 2.07625 2.10086 2.10607 2.07782 2.07971 2.12566 -0.59959 -2.59583 1.52625 0.26992 2.40638 -1.77119 0.69280 2.69438 -1.40798 -0.51000 -2.61292 1.58082 2.86550 -0.31585 -1.18248 2.01715 3.00173 0.01664 -1.68280 0.43513 2.51312 1.27090 -2.89435 -0.81636 -0.02021 3.13238 -2.99243 0.16016 -0.00818 3.12535 0.01407 -3.13908 -0.00338 -3.13676 -1.26764 2.91957 0.83062 3.05449 0.95852 -1.13043 0.87208 -1.22390 2.97034 -2.92346 0.28212 -0.88505 2.32053 1.24633 -1.83127 0.14617 2.18371 -1.92462 -1.91645 0.12109 2.29594 2.16289 -2.08277 0.09209 -1.08279 1.02504 3.10874 0.92292 3.03074 -1.16874 3.12191 -1.05345 1.03025 0.01456 -3.10696 3.09359 -0.02794 3.10125 -0.03076 0.01891 -3.11310 -3.10593 0.02821 0.01674 -3.13230 0.00116 -3.13689 3.13312 -0.00493 3.10796 0.00474 -0.02628 -3.12950 -3.11341 -0.01341 0.02461 3.12461 -3.08661 0.05907 -0.00496 3.14072 3.08174 -0.05959 -0.00105 3.14080 0.00591 3.14089 -3.13980 -0.00482 0.00593 -3.13968 -3.13593 0.00165 3.13900 -0.00100 0.00403 -3.13597 3.13822 -0.00497 0.00066 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000037 0.001005 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.733272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.768 1.7669 1.4171 1.4547 1.4161 1.4409 1.382 1.3963 1.3633 1.454 1.3446 1.3207 1.3266 1.3631 1.5363 1.5367 1.5458 1.514 1.0931 1.0865 1.0891 1.0891 1.0932 1.4013 1.3977 1.0933 1.0927 1.0933 1.3883 1.3904 1.0815 1.3928 1.0819 1.3916 1.0816 1.0778 1.0787 1.3919 1.3886 1.3917 1.0831 1.3941 1.0828 1.3926 1.0824 1.3906 1.0823 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 26 107.6798 105.3955 118.948 121.6951 109.4696 128.1178 102.6275 102.6736 104.5605 108.019 110.6855 107.5845 112.8534 112.7008 103.0647 108.7742 108.3813 114.9348 110.3419 110.8825 111.5631 108.0829 109.2653 110.2339 108.1965 109.4791 104.3442 107.6629 109.9145 113.1539 111.6074 109.922 124.147 119.0944 116.6637 110.4117 110.5781 109.6662 109.0438 108.7721 108.3192 121.9813 115.8865 122.123 122.6572 118.3912 118.9494 119.2643 121.0651 119.6692 118.758 120.2565 120.9852 115.6915 123.7542 120.515 110.3806 122.7698 126.8461 114.837 121.7566 123.4047 120.2035 118.244 121.4665 119.3754 119.9479 120.6763 119.4127 119.8082 120.779 118.9925 120.3995 120.6069 118.9602 120.3708 120.6687 119.0505 119.1583 121.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.3634 -148.7396 87.4387 15.4799 137.8911 -101.4664 39.694 154.3759 -80.672 -29.2107 -149.6989 90.5851 164.1914 -18.0864 -67.7668 115.5574 171.9871 0.9538 -96.4198 24.9284 143.9883 72.8152 -165.8365 -46.7767 -1.1578 179.4721 -171.4535 9.1763 -0.4691 179.0697 0.8057 -179.8561 -0.193 -179.7233 -72.6316 167.2779 47.5904 175.0088 54.9184 -64.7692 49.9652 -70.1253 170.1872 -167.4997 16.1673 -50.7078 132.9592 71.4116 -104.9214 8.3602 125.102 -110.2883 -109.8198 6.9221 131.5318 123.9092 -119.3489 5.2608 -62.0373 58.7326 178.1195 52.8816 173.6515 -66.9615 178.8741 -60.356 59.031 0.8337 -178.0157 177.2482 -1.6012 177.6884 -1.7627 1.084 -178.3671 -177.9556 1.6168 0.9596 -179.468 0.0664 -179.7304 179.5145 -0.2823 178.0737 0.2719 -1.5048 -179.3065 -178.3861 -0.7688 1.4091 179.0264 -176.8505 3.3837 -0.2838 179.9503 176.5714 -3.4137 -0.0603 179.9546 0.3384 179.9597 -179.8975 -0.2762 0.3397 -179.8905 -179.6754 0.0944 179.8516 -0.0573 0.231 -179.6779 179.8066 -0.2846 0.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534807058 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.526856 0.000000 4.513072 10.244020 0.000000 2.967718 11.063616 2.234230 0.000000 4.978732 5.859076 6.316906 6.410308 0.000000 4.234109 10.761182 2.929400 3.645063 6.036596 0.000000 4.142107 10.371316 4.014483 4.462661 5.395212 1.337197 0.000000 6.098478 10.265130 4.185383 5.576659 6.354343 2.173890 2.244257 0.000000 3.148688 10.303929 1.402855 1.394905 5.691913 2.450636 3.307665 4.232680 0.000000 5.024331 10.611448 1.432451 2.302693 7.031251 4.307439 5.383323 5.595428 2.314494 0.000000 3.437166 11.252021 2.387781 2.373089 6.345468 1.440355 2.424236 3.570191 1.534141 3.505790 0.000000 4.010617 10.771646 2.308623 1.416648 6.733052 4.647479 5.539370 6.310462 2.238425 1.527014 3.542511 0.000000 2.735994 8.963365 2.399960 2.434132 4.168145 2.861436 3.150897 4.263038 1.526447 3.254435 2.523452 3.022418 0.000000 6.117722 11.972495 2.412523 3.179278 8.500843 4.955316 6.195783 6.184724 3.363335 1.513145 4.112895 2.548572 4.591088 0.000000 1.733471 8.977944 3.709223 3.009534 3.609585 3.630228 3.498971 5.109302 2.569655 4.403306 3.238248 3.759475 1.393064 5.729447 0.000000 3.995867 7.843268 2.728173 3.598540 3.663313 3.296081 3.482365 3.962049 2.525977 3.622485 3.454936 3.822795 1.391355 4.996512 2.370539 0.000000 2.653362 7.952019 4.819726 4.347874 2.336042 4.571789 4.124415 5.642196 3.845240 5.507830 4.477233 4.921254 2.429619 6.918362 1.384135 2.754293 0.000000 4.495394 6.633641 4.106839 4.787036 2.424530 4.297947 4.096529 4.598906 3.819059 4.907256 4.634457 4.982493 2.434474 6.323761 2.764295 1.384328 2.403620 0.000000 3.955717 6.700576 4.974331 5.081621 1.365142 4.846913 4.384630 5.410406 4.330021 5.714422 5.050092 5.436702 2.805656 7.170183 2.392971 2.387037 1.386651 1.386259 0.000000 5.462346 10.680116 3.077641 4.474165 6.550818 1.334977 2.184273 1.310609 3.193552 4.474484 2.496559 5.206848 3.614283 4.962324 4.622544 3.593757 5.440172 4.574974 5.413295 0.000000 5.344599 10.066855 4.572278 5.489120 5.614221 2.059679 1.306744 1.346996 4.200220 5.997862 3.443587 6.407568 3.950352 6.767672 4.451865 3.834537 4.848680 4.264032 4.755883 2.065555 0.000000 6.207182 4.488692 6.946146 7.304833 1.372263 6.953292 6.400299 6.993979 6.552312 7.566381 7.332227 7.417592 5.053041 9.042009 4.735189 4.253405 3.563212 2.890384 2.374792 7.266504 6.429866 0.000000 6.575569 3.988479 6.852842 7.268010 2.413967 7.426275 7.100921 7.556389 6.636913 7.236710 7.653429 7.114033 5.217785 8.713604 5.074243 4.348359 4.082847 3.136836 2.949307 7.671425 7.179144 1.388629 0.000000 7.323247 3.987730 8.038882 8.528672 2.356781 7.742386 7.045275 7.469146 7.674343 8.763410 8.305535 8.706815 6.191002 10.206681 5.882104 5.318387 4.677368 3.935893 3.505788 7.954422 6.875450 1.386619 2.411058 0.000000 7.946645 2.700114 7.875221 8.468483 3.666230 8.574268 8.278394 8.488475 7.819026 8.186718 8.866704 8.186812 6.459154 9.617262 6.426312 5.466640 5.465084 4.292168 4.290453 8.677249 8.221889 2.397236 1.385251 2.779169 0.000000 8.578198 2.699976 8.935267 9.578166 3.631148 8.858497 8.239090 8.422324 8.724193 9.570918 9.443052 9.609206 7.274658 10.996772 7.085787 6.274351 5.925231 4.914758 4.695090 8.939154 7.968046 2.399317 2.783573 1.386417 2.412053 0.000000 8.840232 1.732411 8.849714 9.539756 4.126852 9.220560 8.780820 8.878932 8.775798 9.300536 9.682119 9.366785 7.377805 10.716395 7.306451 6.324666 6.241720 5.048189 4.997703 9.256118 8.569126 2.756285 2.396089 2.393311 1.386906 1.385404 0.000000 5.631276 9.908707 2.063871 3.183516 6.893236 4.962378 5.948469 5.953802 3.058641 1.092525 4.364039 2.173924 3.595572 2.150058 4.764153 3.599223 5.671407 4.734186 5.656268 4.971208 6.418849 7.237908 6.741986 8.429685 7.560313 9.105692 8.704539 0.000000 2.797199 11.612126 3.329809 2.613501 6.343416 2.053045 2.519507 4.203861 2.174752 4.296463 1.087245 3.979919 2.848089 4.931828 3.076908 3.984984 4.299916 4.994314 5.118477 3.319921 3.753308 7.467697 7.896141 8.432954 9.182732 9.654663 9.978387 5.179079 0.000000 4.272576 12.152506 2.572513 2.651941 7.405327 2.076553 3.238029 3.979773 2.157815 3.495371 1.090013 3.697085 3.459785 3.681400 4.250496 4.323888 5.532139 5.585861 6.093428 2.760370 4.108390 8.351014 8.603562 9.330648 9.779101 10.432685 10.623410 4.466348 1.762485 0.000000 4.582767 11.683639 3.212418 2.046180 7.698120 5.494688 6.432016 7.240996 3.164237 2.200841 4.263259 1.089252 4.052682 2.646805 4.644537 4.909519 5.816924 6.045683 6.428731 6.073643 7.354813 8.391177 8.034347 9.705743 9.085142 10.597359 10.307976 2.826384 4.597050 4.220791 0.000000 3.906309 9.946407 2.871315 2.080019 6.075624 5.126410 5.835065 6.675823 2.700014 2.184623 4.158664 1.094972 2.908962 3.433445 3.459980 3.566028 4.409981 4.510890 4.861773 5.706859 6.672677 6.682018 6.271098 8.017332 7.326298 8.872097 8.557521 2.358088 4.513382 4.530044 1.774104 0.000000 5.892683 12.732585 2.727125 2.980519 8.853574 4.763948 6.027762 6.215441 3.337973 2.166437 3.760264 2.751307 4.759990 1.091467 5.780762 5.400710 7.072776 6.766731 7.495233 4.924080 6.716119 9.531722 9.322488 10.693509 10.318002 11.579864 11.396568 3.066662 4.463484 3.122106 2.676678 3.801043 0.000000 6.845385 12.022650 2.660047 4.001034 8.833056 4.999899 6.280775 5.879972 3.856933 2.160688 4.429532 3.487790 5.032468 1.090245 6.292168 5.212830 7.424937 6.527978 7.522746 4.717270 6.658198 9.294231 8.982155 10.375088 9.806912 11.106500 10.833700 2.522921 5.374313 3.936471 3.718186 4.293129 1.769175 0.000000 6.749829 12.340291 3.354141 3.813072 9.132213 6.012068 7.226214 7.243813 4.235814 2.145703 5.105394 2.879457 5.362865 1.090280 6.424360 5.752216 7.575414 7.016476 7.832029 6.038623 7.819326 9.607371 9.146164 10.818534 9.986404 11.545639 11.153652 2.455628 5.850007 4.686144 2.646313 3.632509 1.766081 1.759743 0.000000 4.870655 8.043191 2.344503 3.862685 4.536749 3.335540 3.790705 3.672298 2.708288 3.264520 3.607207 3.893463 2.139044 4.507544 3.356396 1.080329 3.834447 2.119343 3.356792 3.247412 3.919219 4.919720 4.878426 5.893488 5.818797 6.702800 6.657062 3.111134 4.373161 4.279835 4.964549 3.789875 5.034997 4.530046 5.283965 0.000000 2.771724 8.250254 5.794782 5.039022 2.545762 5.384171 4.803580 6.505207 4.715476 6.422443 5.232299 5.669392 3.407431 7.810726 2.147188 3.836128 1.081836 3.383006 2.142614 6.347665 5.577951 3.838004 4.465960 4.849089 5.832349 6.131028 6.534929 6.622836 4.864142 6.279146 6.466098 5.122859 7.897124 8.382094 8.430996 4.916267 0.000000 5.576471 5.843744 4.694577 5.689697 2.716606 4.943424 4.742403 4.800616 4.659459 5.468508 5.450123 5.750811 3.401728 6.833229 3.845385 2.134677 3.393552 1.081537 2.159266 4.959408 4.629964 2.680519 2.824675 3.515918 3.724955 4.283459 4.356853 5.130543 5.912044 6.340582 6.817040 5.269116 7.382272 6.902212 7.501157 2.424181 4.289644 0.000000 6.038088 11.105217 2.815632 4.505354 7.290659 2.126483 3.211415 2.133115 3.343597 4.065280 2.830185 5.039083 4.058765 4.290159 5.230935 4.012787 6.149124 5.130171 6.100244 1.078016 3.122049 7.917018 8.165679 8.661280 9.106397 9.564510 9.756048 4.550526 3.811307 2.743155 5.823180 5.652800 4.296479 3.876024 5.356768 3.432837 7.105253 5.450409 0.000000 5.885836 9.874656 5.568919 6.410306 5.529598 3.098598 2.083373 2.136600 5.141628 6.981918 4.428915 7.336394 4.678869 7.814603 4.974689 4.451678 5.106964 4.572958 4.907743 3.107273 1.078695 6.311357 7.220361 6.553501 8.214347 7.644559 8.395792 7.342404 4.598289 5.138351 8.305440 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804743 0.0784854 0.0767553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.417626 0.000000 3.992539 6.732472 5.001070 5.110998 1.382012 4.942702 4.533736 5.491936 4.349531 5.431332 5.125319 5.368602 2.814490 6.907975 2.399522 2.394111 1.392788 1.391650 0.000000 5.476658 10.468807 3.133257 4.520099 6.639249 1.344604 2.210994 1.326643 3.222140 4.573715 2.517110 5.292683 3.650626 5.216864 4.646766 3.663101 5.477006 4.656394 5.475131 0.000000 5.317801 9.938709 4.673989 5.556718 5.783433 2.095206 1.320653 1.363127 4.256642 6.060597 3.490808 6.500280 4.025869 7.001393 4.487890 3.989301 4.914151 4.450773 4.893392 2.100382 0.000000 6.298637 4.516293 6.954703 7.360903 1.396350 7.000835 6.498978 6.986150 6.571611 7.241857 7.385982 7.377094 5.071566 8.629282 4.780514 4.237928 3.619942 2.856415 2.393289 7.254586 6.493174 0.000000 6.804123 4.022940 7.081344 7.505594 2.417130 7.675732 7.381373 7.768905 6.858312 7.097237 7.897744 7.254778 5.429636 8.417714 5.271478 4.538514 4.243985 3.280758 3.075133 7.882214 7.437959 1.391856 0.000000 7.292217 4.024577 7.805542 8.408598 2.390232 7.505135 6.865709 7.112807 7.475155 8.245526 8.115436 8.512573 6.011985 9.584078 5.781618 5.083307 4.635874 3.713259 3.412744 7.618055 6.618154 1.388615 2.425553 0.000000 8.171028 2.729625 8.039841 8.676651 3.682550 8.738803 8.477755 8.591756 7.987587 7.998810 9.043313 8.312843 6.621561 9.207211 6.597365 5.586319 5.611906 4.364078 4.381932 8.786210 8.384507 2.402971 1.391656 2.799511 0.000000 8.586103 2.729426 8.692107 9.475462 3.666807 8.595058 8.037269 8.008627 8.529880 9.041287 9.240209 9.438045 7.113137 10.292913 7.016652 6.044034 5.917630 4.703939 4.629305 8.556137 7.670795 2.402766 2.799949 1.394129 2.431762 0.000000 8.951347 1.766884 8.779566 9.575411 4.144463 9.139528 8.752681 8.685807 8.738812 8.912023 9.641000 9.329722 7.357739 10.103093 7.345739 6.241519 6.303701 4.953680 4.997805 9.080419 8.471664 2.749409 2.398912 2.398888 1.392609 1.390571 0.000000 5.377697 9.276464 2.077006 3.131545 6.223450 4.872921 5.782378 5.878769 2.903092 1.093091 4.302135 2.181554 3.162616 2.160318 4.315333 3.023890 5.113274 4.075712 5.004573 4.949275 6.271705 6.553750 6.269139 7.570118 7.077168 8.259967 8.021426 0.000000 2.827469 11.637717 3.325650 2.598988 6.482845 2.067681 2.554824 4.238723 2.166837 4.363858 1.086468 3.992585 2.888238 5.298133 3.141683 4.050819 4.394821 5.094909 5.227079 3.342970 3.800519 7.570602 8.162674 8.322018 9.392747 9.537057 10.000959 5.062506 0.000000 4.342456 12.049708 2.522694 2.647929 7.485968 2.084541 3.275813 4.006686 2.142739 3.646881 1.089095 3.738079 3.474049 4.150693 4.297387 4.335805 5.591147 5.622589 6.145909 2.770161 4.154623 8.374196 8.818116 9.101598 9.919620 10.179034 10.534479 4.520759 1.776428 0.000000 4.742854 11.730379 3.153780 2.052955 7.687261 5.506722 6.474014 7.271129 3.162044 2.213540 4.257976 1.089130 4.053563 2.642443 4.699865 4.854735 5.855570 5.991194 6.411682 6.085416 7.406308 8.406214 8.222961 9.569951 9.259767 10.481869 10.323229 2.932732 4.587175 4.188782 0.000000 3.897150 10.117946 3.037370 2.084272 6.033366 5.237226 5.941625 6.850711 2.782373 2.197535 4.217096 1.093176 2.950693 3.385126 3.441445 3.621467 4.368852 4.524831 4.830463 5.868046 6.823838 6.721090 6.495370 7.943189 7.571459 8.852065 8.668767 2.330259 4.504958 4.579428 1.786789 0.000000 6.351368 12.248613 2.685099 3.293370 8.807286 5.170324 6.451221 6.494250 3.587434 2.154597 4.242171 2.787238 4.866921 1.093325 5.992216 5.296267 7.196565 6.626031 7.461967 5.226315 7.076901 9.352774 9.242472 10.300189 10.108649 11.092332 10.986861 3.067034 5.002604 3.698632 2.597086 3.783014 0.000000 7.045751 11.110219 2.660874 4.207010 8.434031 5.323386 6.560344 6.102013 3.994960 2.156227 4.808406 3.516135 4.930252 1.092717 6.239808 4.868172 7.240566 6.086507 7.166547 5.008235 6.894773 8.732728 8.534015 9.572632 9.211498 10.189892 10.006760 2.507945 5.761369 4.463449 3.715627 4.254821 1.780176 0.000000 6.918399 11.503037 3.363721 4.008083 8.666089 6.274557 7.447270 7.427388 4.347684 2.145160 5.425096 2.883523 5.228102 1.093292 6.326401 5.393050 7.334734 6.543149 7.421148 6.278017 8.006914 9.023496 8.654064 10.050182 9.384064 10.693870 10.371357 2.486168 6.177848 5.142381 2.689269 3.490880 1.777630 1.772091 0.000000 4.908700 7.927499 2.327497 3.842893 4.572778 3.416538 3.936368 3.803052 2.688035 2.980475 3.627955 3.828875 2.135565 4.155798 3.363136 1.081475 3.849310 2.135063 3.371499 3.322085 4.093134 4.899164 5.078277 5.625656 5.939299 6.421058 6.541890 2.595259 4.406597 4.252352 4.863327 3.878145 4.797573 4.087099 4.868873 0.000000 2.798540 8.402279 5.841578 5.102469 2.545988 5.438144 4.862833 6.520597 4.750735 6.239579 5.303073 5.649777 3.422282 7.742821 2.155920 3.849769 1.081894 3.393804 2.145253 6.375299 5.613090 3.913139 4.595185 4.885888 5.975167 6.203976 6.641703 6.082720 4.966012 6.352257 6.537382 5.064940 8.082152 8.238854 8.228433 4.931142 0.000000 5.624543 5.674508 4.716163 5.704374 2.725526 5.081550 4.958977 4.969650 4.679325 5.139051 5.534325 5.669451 3.419117 6.407894 3.859592 2.149096 3.402513 1.081608 2.157867 5.071604 4.868544 2.586663 2.901215 3.221702 3.716240 3.978058 4.167127 4.468891 6.024145 6.384312 6.739361 5.293781 7.147084 6.353861 6.929010 2.458903 4.292418 0.000000 6.063168 10.828978 2.841406 4.540332 7.329926 2.130384 3.237118 2.153280 3.356427 4.194318 2.840191 5.122830 4.068018 4.554493 5.239771 4.028066 6.160034 5.151860 6.116226 1.077828 3.157375 7.854725 8.333538 8.272393 9.169350 9.120623 9.522247 4.629459 3.824493 2.741711 5.815107 5.820302 4.538035 4.210404 5.631042 3.442330 7.114234 5.493273 0.000000 5.845983 9.773888 5.676560 6.480215 5.742558 3.135548 2.099374 2.154269 5.201146 7.026031 4.478374 7.426434 4.762648 8.021974 5.015089 4.626912 5.185652 4.798368 5.079444 3.141845 1.078728 6.412631 7.495454 6.340279 8.395544 7.385584 8.329608 7.156436 4.650776 5.187222 8.362894 7.659046 8.135041 7.902254 9.007784 4.826771 5.758058 5.120606 4.170310 0.000000 6.300115 4.885328 6.664325 6.888419 2.649382 7.559233 7.386776 7.932459 6.414572 6.508896 7.581970 6.529833 5.038759 7.837702 4.852501 4.306838 3.937146 3.239863 2.988458 7.866317 7.613597 2.148363 1.083086 3.401239 2.155870 3.882924 3.388387 5.681264 7.823120 8.471392 7.441453 5.685075 8.659317 8.061938 7.987344 4.893575 4.294875 3.116029 8.257561 7.797963 0.000000 7.199096 4.888169 7.964368 8.532925 2.604729 7.248347 6.446748 6.756272 7.532611 8.571037 7.975931 8.811844 6.094211 9.924256 5.787103 5.271667 4.651464 3.978261 3.576240 7.390245 6.130642 2.143762 3.400562 1.082839 3.882209 2.158973 3.388541 8.003740 8.112545 8.983639 9.883694 8.320346 10.557748 9.908832 10.483265 5.854628 4.827504 3.628164 8.146246 5.705285 4.284926 0.000000 8.737741 2.867942 8.390568 9.022395 4.564714 9.403815 9.259502 9.332009 8.437676 8.170981 9.605926 8.494126 7.150427 9.294270 7.192592 6.129210 6.296265 5.033980 5.136553 9.429433 9.210412 3.388623 2.152365 3.881855 1.082370 3.410194 2.155405 7.184133 9.994976 10.429099 9.372775 7.709256 10.248838 9.304206 9.349261 6.400306 6.675161 4.402794 9.718102 9.298732 2.491945 4.964575 0.000000 9.413482 2.869541 9.467931 10.343800 4.541217 9.162886 8.533041 8.360371 9.326330 9.905812 9.928519 10.364568 7.938922 11.124703 7.860978 6.851387 6.771586 5.546349 5.505098 9.043499 8.031393 3.387636 3.882277 2.154271 3.410914 1.082347 2.154197 9.145798 10.230790 10.858770 11.422099 9.828000 11.909989 10.957531 11.569577 7.172706 7.033544 4.787420 9.632588 7.630174 4.965268 2.495480 4.301567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637694 0.0797179 0.0781253 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= 723 723 723 723 723 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 2724.4659305250 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 -0.0523046636 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 2729.4804790625 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 -0.0527936704 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 2730.8667156490 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 -0.0528068928 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 2730.3096655718 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 -0.0527445974 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 2731.3196111535 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 -0.0527797770 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 2732.2715268361 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 -0.0527945994 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 2733.8822814586 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 -0.0528334039 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 2735.1754371239 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 -0.0528695171 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 2739.7519105442 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 -0.0530649172 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 2736.3690725236 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 -0.0529057238 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 2737.5142648572 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 -0.0529346928 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 2735.1134126276 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 -0.0527960528 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 2737.2978167950 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 -0.0528829559 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 2736.6547998773 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 -0.0528608518 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 2741.3958697466 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 -0.0530761517 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 2740.5834344291 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 -0.0530375568 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 2741.2673493619 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 -0.0530610302 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 2741.5905723293 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 -0.0530593611 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 2741.0104754800 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 -0.0530474863 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 2741.5568427592 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 -0.0530416209 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 2741.6700449407 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 -0.0530426826 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 2740.9171845063 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 -0.0530454936 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 2740.8223560012 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 -0.0530431808 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 2740.8512986775 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 -0.0530438820 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= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.31D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37164909615 -2044.62450167979 -0.252852583631 -2044.92678087815 -0.302279198361 -2044.94743569953 -0.020654821386 -2044.95975014197 -0.012314442436 -2044.96019692578 -0.000446783813 -2044.96026422945 -0.000067303668 -2044.96026715479 -0.000002925336 -2044.96026743247 -0.000000277682 -2044.96026747796 -0.000000045488 -2044.96026748049 -0.000000002536 -2044.96026748114 -0.000000000648 -2044.96026748107 0.000000000066 -2044.96026748079 0.000000000287 -2044.96026748091 -0.000000000125 -2044.96026748 15 2.039009216692e+03 -1.032745493967e+04 3.484297510773e+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. -8.34649422e-01 -2.34280168e+00 -4.51344927e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007075475 0.004959460 0.013723759 -0.010958255 0.001417097 -0.010587843 -0.000092522 -0.011996694 -0.009951053 0.009331338 0.004993909 0.011981443 -0.003580205 -0.000890719 0.012012974 0.010740856 0.005015494 -0.003389567 -0.007102242 0.003411491 0.016332399 -0.005810649 -0.011186140 -0.008047485 -0.007305686 -0.007971512 0.007252124 0.003687424 0.008437111 -0.007641230 0.008000495 0.002795309 0.004679303 0.000761783 0.012305114 -0.007884898 -0.000703213 0.000786744 -0.001179852 0.004116129 -0.000373753 -0.001827863 -0.004197275 -0.001361954 -0.004354233 0.000224205 -0.001626774 -0.004930427 -0.002549824 0.001290505 0.004003012 -0.001566545 -0.002997644 -0.004809182 0.007397817 0.001016041 -0.000791094 0.011701057 0.002426342 -0.010831731 -0.014073425 -0.010896853 0.004765951 -0.005697054 -0.000303109 -0.006210367 0.003328099 0.004196819 -0.000611061 -0.000882604 -0.002784531 0.003707664 0.000924315 0.003566859 -0.003358282 -0.003930977 -0.003587238 0.000794742 0.005829769 -0.000575207 0.005527897 -0.001268531 -0.000852170 0.000414078 -0.001012773 0.001153385 -0.000388762 -0.000629629 0.001327851 -0.002250571 0.000744823 -0.000924186 0.000539013 -0.001446271 -0.001451408 0.001069305 -0.000439558 -0.000604221 0.002214490 -0.001238881 -0.001840551 -0.000850357 0.000149321 0.002419644 -0.000891786 0.001965483 -0.000289327 -0.000008733 -0.000811825 -0.000010801 -0.000169776 -0.001345794 0.000486881 0.000588553 0.000244845 0.001378131 0.000615464 -0.000364300 -0.000209159 0.000131612 0.000856168 -0.000872483 0.001186262 0.001289209 -0.000201036 0.000828884 -0.000495629 0.000687030 -0.000892747 -0.000864945 -0.000263748 -0.000510034 0.016332399 0.005205984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96605822633 -2044.96606380620 -0.000005579875 -2044.96606382795 -0.000000021747 -2044.96606385496 -0.000000027012 -2044.96606385670 -0.000000001743 -2044.96606385690 -0.000000000200 -2044.96606385691 -0.000000000003 -2044.96606385683 0.000000000078 -2044.96606386 8 2.038173828424e+03 -1.029006782046e+04 3.466120473611e+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) PT318060.700S Fri Jul 16 03:11:57 2021 -2.99435489e-01 -2.46153067e+00 -3.89190905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9660639 7.496E-9 6.058E-5 6.9146404,-2.5077595,-4.4068809,8.7112838,-13.7224459,-6.9254611 C01 [X(C19H17Cl2N3O3)] 0.9072304 1.7182866 -1.5889268 0.000021850 -0.000034934 0.000026482 -0.000033827 -0.000008907 -0.000046929 -0.000104466 -0.000000337 -0.000105290 -0.000147225 -0.000094823 0.000084869 -0.000097502 -0.000062482 0.000007504 0.000003373 -0.000122419 -0.000143038 -0.000048136 -0.000108644 -0.000090740 -0.000015832 0.000118183 0.000055415 0.000191363 0.000067216 0.000082144 0.000099207 0.000118538 0.000116270 -0.000053580 0.000072903 -0.000039359 0.000040239 -0.000008581 -0.000198898 0.000059171 -0.000010203 0.000073520 -0.000080005 0.000025862 -0.000012153 0.000019468 -0.000010259 -0.000072237 -0.000076706 -0.000029396 -0.000012604 -0.000034610 0.000042558 0.000011997 -0.000002031 -0.000039625 0.000020302 0.000119684 0.000051710 0.000035842 -0.000096567 0.000016759 0.000157406 0.000181041 0.000067508 -0.000014509 -0.000001886 0.000099028 -0.000024385 0.000073922 -0.000056170 0.000102865 -0.000006454 -0.000022738 -0.000021346 -0.000095229 -0.000014288 -0.000070395 -0.000036502 -0.000033726 -0.000021684 0.000067916 0.000035048 0.000037415 0.000010618 -0.000036904 -0.000015769 -0.000018581 -0.000001529 0.000020646 0.000027843 0.000010298 0.000054124 0.000027833 -0.000017714 0.000030361 0.000009894 0.000022900 0.000013100 0.000017631 0.000003175 -0.000021772 0.000009880 0.000010523 -0.000007205 0.000010053 0.000002132 0.000008552 -0.000030709 -0.000014660 -0.000007010 -0.000004060 -0.000016922 -0.000011960 0.000001128 -0.000009636 -0.000005668 0.000005867 -0.000029989 -0.000009311 -0.000012671 -0.000006851 -0.000001409 -0.000023382 0.000015338 -0.000007059 -0.000000101 0.000004210 0.000002676 0.000013042 0.000002049 0.000012878 0.000009039 0.000005799 0.000006362 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-DEPAZ19 PAULAPLA Optimization difenoconazole_RS CONF42 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_RS CONF42 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_RS/water/CONF42/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 1.768 1.7669 1.4171 1.4547 1.4161 1.4409 1.382 1.3963 1.3633 1.454 1.3446 1.3207 1.3266 1.3631 1.5363 1.5367 1.5458 1.514 1.0931 1.0865 1.0891 1.0891 1.0932 1.4013 1.3977 1.0933 1.0927 1.0933 1.3883 1.3904 1.0815 1.3928 1.0819 1.3916 1.0816 1.0778 1.0787 1.3919 1.3886 1.3917 1.0831 1.3941 1.0828 1.3926 1.0824 1.3906 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -34.3634 -148.7396 87.4387 15.4799 137.8911 -101.4664 39.694 154.3759 -80.672 -29.2107 -149.6989 90.5851 164.1914 -18.0864 -67.7668 115.5574 171.9871 0.9538 -96.4198 24.9284 143.9883 72.8152 -165.8365 -46.7767 -1.1578 179.4721 -171.4535 9.1763 -0.4691 179.0697 0.8057 -179.8561 -0.193 -179.7233 -72.6316 167.2779 47.5904 175.0088 54.9184 -64.7692 49.9652 -70.1253 170.1872 -167.4997 16.1673 -50.7078 132.9592 71.4116 -104.9214 8.3602 125.102 -110.2883 -109.8198 6.9221 131.5318 123.9092 -119.3489 5.2608 -62.0373 58.7326 178.1195 52.8816 173.6515 -66.9615 178.8741 -60.356 59.031 0.8337 -178.0157 177.2482 -1.6012 177.6884 -1.7627 1.084 -178.3671 -177.9556 1.6168 0.9596 -179.468 0.0664 -179.7304 179.5145 -0.2823 178.0737 0.2719 -1.5048 -179.3065 -178.3861 -0.7688 1.4091 179.0264 -176.8505 3.3837 -0.2838 179.9503 176.5714 -3.4137 -0.0603 179.9546 0.3384 179.9597 -179.8975 -0.2762 0.3397 -179.8905 -179.6754 0.0944 179.8516 -0.0573 0.231 -179.6779 179.8066 -0.2846 0.0375 179.9463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00046 0.00044 0.00322 0.00361 0.00411 0.00793 0.00839 0.01151 0.01369 0.01455 0.01699 0.01738 0.01743 0.01784 0.01835 0.02072 0.02130 0.02331 0.02390 0.02397 0.02554 0.02654 0.02702 0.02772 0.02931 0.03011 0.03090 0.03517 0.03663 0.03673 0.04237 0.04265 0.04424 0.04506 0.05023 0.05159 0.05260 0.05740 0.05928 0.06837 0.07243 0.08070 0.08442 0.09306 0.10263 0.10672 0.11007 0.11054 0.11079 0.11171 0.11479 0.11531 0.11846 0.11903 0.12045 0.12180 0.12256 0.12378 0.13992 0.14641 0.15157 0.15338 0.15915 0.17404 0.17471 0.17512 0.18126 0.19175 0.19396 0.19541 0.20740 0.21050 0.21813 0.22038 0.22357 0.23124 0.23668 0.24178 0.24377 0.24600 0.25088 0.25281 0.27890 0.29066 0.29325 0.29632 0.30159 0.30625 0.31810 0.33254 0.33426 0.33544 0.33677 0.33896 0.34325 0.34422 0.34674 0.35087 0.35409 0.35946 0.36060 0.36188 0.36260 0.36279 0.36400 0.36604 0.36768 0.37183 0.37563 0.38038 0.38594 0.39933 0.40590 0.41210 0.42003 0.42933 0.44477 0.46402 0.46599 0.46767 0.48429 0.48903 0.50398 0.51115 0.51776 0.54998 Angle between quadratic step and forces= 80.79 degrees. 1 2 3 0.02238153 0.00032784 0.00000004 0.00019290 0.00002864 0.00002864 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 3.34096 3.33893 2.67799 2.74904 2.67607 2.72286 2.61162 2.63872 2.57625 2.74772 2.54093 2.49567 2.50699 2.57594 2.90318 2.90397 2.92118 2.86110 2.06564 2.05313 2.05809 2.05816 2.06580 2.64806 2.64127 2.06609 2.06494 2.06602 2.62352 2.62748 2.04369 2.63199 2.04448 2.62984 2.04394 2.03680 2.03850 2.63023 2.62410 2.62985 2.04674 2.63452 2.04627 2.63165 2.04538 2.62780 2.04534 1.87937 1.83950 2.07603 2.12398 1.91060 2.23608 1.79119 1.79199 1.82493 1.88529 1.93183 1.87770 1.96966 1.96700 1.79882 1.89847 1.89161 2.00599 1.92583 1.93526 1.94714 1.88640 1.90704 1.92394 1.88839 1.91077 1.82115 1.87907 1.91837 1.97491 1.94792 1.91850 2.16677 2.07859 2.03616 1.92705 1.92995 1.91404 1.90317 1.89843 1.89053 2.12898 2.02260 2.13145 2.14077 2.06632 2.07606 2.08155 2.11298 2.08862 2.07272 2.09887 2.11159 2.01920 2.15992 2.10338 1.92651 2.14274 2.21388 2.00428 2.12505 2.15382 2.09795 2.06375 2.11999 2.08349 2.09349 2.10620 2.08415 2.09105 2.10799 2.07681 2.10137 2.10499 2.07625 2.10087 2.10607 2.07782 2.07970 2.12566 -0.59975 -2.59600 1.52609 0.27018 2.40665 -1.77092 0.69279 2.69437 -1.40799 -0.50982 -2.61274 1.58101 2.86568 -0.31567 -1.18275 2.01686 3.00174 0.01665 -1.68284 0.43508 2.51307 1.27087 -2.89439 -0.81641 -0.02021 3.13238 -2.99243 0.16016 -0.00819 3.12536 0.01406 -3.13908 -0.00337 -3.13676 -1.26766 2.91955 0.83061 3.05448 0.95851 -1.13044 0.87206 -1.22392 2.97033 -2.92342 0.28217 -0.88502 2.32058 1.24637 -1.83122 0.14591 2.18344 -1.92489 -1.91672 0.12081 2.29566 2.16262 -2.08303 0.09182 -1.08276 1.02508 3.10877 0.92296 3.03079 -1.16870 3.12194 -1.05341 1.03028 0.01455 -3.10696 3.09357 -0.02795 3.10125 -0.03077 0.01892 -3.11309 -3.10591 0.02822 0.01675 -3.13231 0.00116 -3.13689 3.13312 -0.00493 3.10797 0.00475 -0.02626 -3.12949 -3.11343 -0.01342 0.02459 3.12460 -3.08662 0.05906 -0.00495 3.14073 3.08175 -0.05958 -0.00105 3.14080 0.00591 3.14089 -3.13980 -0.00482 0.00593 -3.13968 -3.13593 0.00165 3.13900 -0.00100 0.00403 -3.13597 3.13822 -0.00497 0.00065 3.14066 0.00003 0.00006 0.00010 0.00006 -0.00008 0.00009 0.00012 0.00005 -0.00003 0.00005 -0.00013 -0.00017 -0.00009 -0.00012 -0.00002 0.00004 -0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00008 0.00000 0.00000 -0.00000 0.00009 -0.00004 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00009 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00010 -0.00006 -0.00003 0.00010 0.00001 0.00000 -0.00002 0.00009 -0.00002 -0.00003 0.00007 -0.00007 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00006 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00014 -0.00013 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00006 0.00001 -0.00006 0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00027 -0.00052 -0.00095 -0.00028 0.00088 0.00039 0.00041 0.00006 0.00013 -0.00028 -0.00032 -0.00015 -0.00028 -0.00021 0.00024 0.00066 -0.00060 0.00016 0.00011 0.00007 0.00033 -0.00017 -0.00013 0.00037 0.00000 -0.00002 -0.00004 0.00034 -0.00026 0.00006 -0.00014 -0.00004 0.00008 0.00001 0.00002 0.00005 -0.00034 0.00009 0.00034 -0.00001 0.00000 -0.00001 -0.00015 -0.00002 0.00010 -0.00005 -0.00283 0.00386 -0.00163 -0.00058 -0.00014 0.00071 0.00002 -0.00003 -0.00012 0.00095 0.00028 -0.00080 0.00092 -0.00116 0.00033 0.00092 -0.00016 0.00144 -0.00095 -0.00147 0.00088 -0.00074 0.00076 -0.00119 0.00067 -0.00038 0.00235 -0.00117 0.00004 -0.00075 -0.00017 -0.00022 0.00055 -0.00036 -0.00031 0.00053 0.00028 -0.00049 0.00028 -0.00043 -0.00018 -0.00009 -0.00014 0.00020 0.00013 0.00031 -0.00044 -0.00011 0.00003 0.00007 0.00007 -0.00012 0.00005 0.00072 -0.00070 -0.00003 0.00009 0.00022 -0.00031 0.00005 -0.00004 -0.00001 -0.00078 0.00080 0.00008 -0.00002 0.00015 -0.00013 0.00003 -0.00006 0.00004 -0.00009 -0.00013 0.00022 -0.00013 0.00002 0.00011 0.00002 -0.00016 0.00013 -0.01538 -0.01483 -0.01420 0.03090 0.03321 0.03188 -0.00830 -0.00763 -0.00906 0.02727 0.02748 0.02842 0.00422 0.00387 -0.01435 -0.01631 0.00013 0.00007 -0.00493 -0.00636 -0.00681 -0.00498 -0.00640 -0.00686 0.00016 0.00042 0.00026 0.00051 -0.00029 0.00018 -0.00031 -0.00058 0.00038 -0.00009 -0.00290 -0.00175 -0.00099 -0.00283 -0.00167 -0.00092 -0.00264 -0.00148 -0.00073 0.00628 0.00880 0.00690 0.00941 0.00566 0.00818 -0.03521 -0.03556 -0.03657 -0.03729 -0.03764 -0.03865 -0.03564 -0.03599 -0.03700 0.00491 0.00579 0.00542 0.00679 0.00767 0.00731 0.00541 0.00629 0.00593 -0.00159 0.00031 -0.00405 -0.00216 -0.00077 -0.00060 0.00153 0.00169 0.00286 0.00187 0.00107 0.00008 0.00017 -0.00005 0.00001 -0.00022 0.00039 0.00075 0.00137 0.00172 -0.00100 -0.00135 -0.00077 -0.00112 -0.00209 -0.00212 -0.00003 -0.00007 0.00219 0.00182 0.00023 -0.00014 -0.00037 0.00016 -0.00033 0.00020 -0.00002 -0.00022 0.00036 0.00016 0.00091 0.00059 0.00037 0.00006 -0.00071 -0.00040 -0.00051 -0.00020 0.00018 0.00027 -0.00049 -0.00098 -0.00023 0.00088 0.00039 0.00041 0.00006 0.00013 -0.00028 -0.00032 -0.00015 -0.00028 -0.00021 0.00024 0.00061 -0.00060 0.00016 0.00011 0.00007 0.00033 -0.00017 -0.00013 0.00037 0.00000 -0.00002 -0.00004 0.00034 -0.00026 0.00006 -0.00014 -0.00004 0.00008 0.00001 0.00002 0.00005 -0.00034 0.00010 0.00034 -0.00001 0.00000 -0.00001 -0.00015 -0.00002 0.00010 -0.00005 -0.00304 0.00371 -0.00163 -0.00058 -0.00014 0.00071 0.00002 -0.00003 -0.00015 0.00097 0.00028 -0.00077 0.00092 -0.00116 0.00018 0.00099 -0.00013 0.00150 -0.00093 -0.00150 0.00088 -0.00074 0.00076 -0.00119 0.00067 -0.00038 0.00214 -0.00109 0.00011 -0.00070 -0.00013 -0.00024 0.00054 -0.00037 -0.00031 0.00052 0.00028 -0.00049 0.00028 -0.00043 -0.00018 -0.00009 -0.00014 0.00020 0.00013 0.00031 -0.00044 -0.00011 0.00003 0.00007 0.00007 -0.00012 0.00005 0.00072 -0.00070 -0.00003 0.00009 0.00022 -0.00031 0.00005 -0.00004 -0.00001 -0.00078 0.00080 0.00008 -0.00002 0.00015 -0.00013 0.00003 -0.00007 0.00004 -0.00009 -0.00013 0.00022 -0.00013 0.00002 0.00011 0.00002 -0.00016 0.00013 -0.01534 -0.01481 -0.01419 0.03087 0.03321 0.03189 -0.00832 -0.00763 -0.00907 0.02729 0.02751 0.02840 0.00422 0.00387 -0.01435 -0.01631 0.00013 0.00007 -0.00493 -0.00636 -0.00681 -0.00498 -0.00640 -0.00686 0.00016 0.00042 0.00026 0.00051 -0.00029 0.00018 -0.00031 -0.00058 0.00038 -0.00009 -0.00291 -0.00175 -0.00100 -0.00282 -0.00167 -0.00091 -0.00264 -0.00148 -0.00073 0.00630 0.00881 0.00688 0.00939 0.00566 0.00818 -0.03521 -0.03557 -0.03654 -0.03730 -0.03766 -0.03863 -0.03566 -0.03603 -0.03699 0.00496 0.00584 0.00548 0.00675 0.00762 0.00726 0.00541 0.00628 0.00592 -0.00159 0.00031 -0.00405 -0.00216 -0.00077 -0.00060 0.00153 0.00169 0.00286 0.00187 0.00108 0.00008 0.00017 -0.00005 0.00001 -0.00022 0.00039 0.00075 0.00137 0.00172 -0.00100 -0.00135 -0.00077 -0.00112 -0.00209 -0.00212 -0.00003 -0.00007 0.00219 0.00182 0.00023 -0.00014 -0.00037 0.00016 -0.00033 0.00020 -0.00002 -0.00022 0.00036 0.00016 0.00091 0.00059 0.00037 0.00006 -0.00071 -0.00040 -0.00051 -0.00020 3.34115 3.33920 2.67751 2.74806 2.67584 2.72374 2.61202 2.63913 2.57631 2.74784 2.54065 2.49535 2.50685 2.57565 2.90298 2.90421 2.92179 2.86051 2.06580 2.05324 2.05816 2.05848 2.06564 2.64793 2.64164 2.06609 2.06491 2.06599 2.62386 2.62723 2.04376 2.63185 2.04444 2.62992 2.04395 2.03682 2.03855 2.62989 2.62420 2.63019 2.04673 2.63452 2.04626 2.63150 2.04536 2.62790 2.04529 1.87633 1.84321 2.07441 2.12341 1.91047 2.23679 1.79121 1.79197 1.82477 1.88625 1.93210 1.87693 1.97058 1.96584 1.79900 1.89945 1.89148 2.00749 1.92490 1.93376 1.94802 1.88566 1.90780 1.92275 1.88905 1.91039 1.82329 1.87798 1.91848 1.97421 1.94779 1.91826 2.16732 2.07822 2.03585 1.92757 1.93023 1.91354 1.90345 1.89800 1.89035 2.12889 2.02246 2.13164 2.14090 2.06663 2.07562 2.08145 2.11302 2.08869 2.07278 2.09875 2.11164 2.01991 2.15922 2.10336 1.92659 2.14295 2.21357 2.00434 2.12502 2.15381 2.09717 2.06455 2.12007 2.08348 2.09363 2.10606 2.08417 2.09098 2.10803 2.07672 2.10124 2.10521 2.07611 2.10089 2.10618 2.07785 2.07955 2.12579 -0.61510 -2.61081 1.51191 0.30104 2.43986 -1.73903 0.68447 2.68673 -1.41706 -0.48254 -2.58523 1.60941 2.86990 -0.31180 -1.19710 2.00055 3.00187 0.01672 -1.68777 0.42873 2.50626 1.26588 -2.90080 -0.82327 -0.02004 3.13280 -2.99217 0.16067 -0.00847 3.12554 0.01375 -3.13966 -0.00299 -3.13686 -1.27057 2.91780 0.82961 3.05166 0.95684 -1.13134 0.86942 -1.22540 2.96960 -2.91712 0.29099 -0.87814 2.32997 1.25203 -1.82304 0.11071 2.14787 -1.96143 -1.95402 0.08315 2.25703 2.12696 -2.11906 0.05482 -1.07779 1.03092 3.11425 0.92970 3.03841 -1.16144 3.12735 -1.04713 1.03620 0.01296 -3.10665 3.08951 -0.03010 3.10048 -0.03137 0.02045 -3.11140 -3.10305 0.03009 0.01782 -3.13222 0.00133 -3.13694 3.13313 -0.00514 3.10836 0.00549 -0.02490 -3.12777 -3.11442 -0.01476 0.02382 3.12348 -3.08871 0.05694 -0.00499 3.14066 3.08395 -0.05776 -0.00082 3.14066 0.00554 3.14105 -3.14014 -0.00462 0.00591 -3.13990 -3.13557 0.00181 3.13991 -0.00041 0.00441 -3.13591 3.13751 -0.00536 0.00015 3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000037 0.123454 0.022415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.560118e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.8512986775 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 -0.0530438820 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.681645 0.000000 4.592023 10.173454 0.000000 3.071693 11.124605 2.241136 0.000000 5.019796 5.911163 6.359511 6.452975 0.000000 4.240366 10.662544 2.975247 3.678408 6.160991 0.000000 4.110872 10.328520 4.095999 4.513633 5.574766 1.363294 0.000000 6.090104 10.026979 4.268440 5.635443 6.464096 2.193259 2.261539 0.000000 3.208428 10.279059 1.417133 1.416116 5.729237 2.473133 3.352223 4.274543 0.000000 5.040098 10.233500 1.454728 2.359940 6.741036 4.389274 5.440868 5.671496 2.318764 0.000000 3.480070 11.206943 2.390689 2.383302 6.446862 1.454029 2.460841 3.602948 1.536298 3.600771 0.000000 4.086121 10.768941 2.349993 1.440875 6.665604 4.713595 5.612112 6.403930 2.272642 1.545822 3.586568 0.000000 2.777340 8.964879 2.430693 2.461140 4.193835 2.909914 3.227004 4.311953 1.536714 3.094869 2.558104 3.005930 0.000000 6.357602 11.303664 2.413758 3.404457 8.207523 5.252615 6.468043 6.392518 3.518216 1.514031 4.468318 2.579774 4.536837 0.000000 1.767962 9.051200 3.752198 3.063780 3.628327 3.668655 3.544519 5.129624 2.596647 4.265399 3.287826 3.753254 1.401293 5.731669 0.000000 4.042475 7.773170 2.742388 3.608243 3.688684 3.387372 3.630699 4.066473 2.530584 3.353320 3.504795 3.768230 1.397702 4.731505 2.382233 0.000000 2.682588 8.051615 4.860415 4.396996 2.349203 4.634914 4.208810 5.677952 3.873149 5.302450 4.543960 4.888006 2.441296 6.807938 1.388306 2.767907 0.000000 4.543289 6.560514 4.125031 4.804442 2.446204 4.410737 4.278882 4.719517 3.833653 4.598204 4.706935 4.908744 2.446246 5.984921 2.778108 1.390404 2.417626 0.000000 3.992539 6.732472 5.001070 5.110998 1.382012 4.942702 4.533736 5.491936 4.349531 5.431332 5.125319 5.368602 2.814490 6.907975 2.399522 2.394111 1.392788 1.391650 0.000000 5.476658 10.468807 3.133257 4.520099 6.639249 1.344604 2.210994 1.326643 3.222140 4.573715 2.517110 5.292683 3.650626 5.216864 4.646766 3.663101 5.477006 4.656394 5.475131 0.000000 5.317801 9.938709 4.673989 5.556718 5.783433 2.095206 1.320653 1.363127 4.256642 6.060597 3.490808 6.500280 4.025869 7.001393 4.487890 3.989301 4.914151 4.450773 4.893392 2.100382 0.000000 6.298637 4.516293 6.954703 7.360903 1.396350 7.000835 6.498978 6.986150 6.571611 7.241857 7.385982 7.377094 5.071566 8.629282 4.780514 4.237928 3.619942 2.856415 2.393289 7.254586 6.493174 0.000000 6.804123 4.022940 7.081344 7.505594 2.417130 7.675732 7.381373 7.768905 6.858312 7.097237 7.897744 7.254778 5.429636 8.417714 5.271478 4.538514 4.243985 3.280758 3.075133 7.882214 7.437959 1.391856 0.000000 7.292217 4.024577 7.805542 8.408598 2.390232 7.505135 6.865709 7.112807 7.475155 8.245526 8.115436 8.512573 6.011985 9.584078 5.781618 5.083307 4.635874 3.713259 3.412744 7.618055 6.618154 1.388615 2.425553 0.000000 8.171028 2.729625 8.039841 8.676651 3.682550 8.738803 8.477755 8.591756 7.987587 7.998810 9.043313 8.312843 6.621561 9.207211 6.597365 5.586319 5.611906 4.364078 4.381932 8.786210 8.384507 2.402971 1.391656 2.799511 0.000000 8.586103 2.729426 8.692107 9.475462 3.666807 8.595058 8.037269 8.008627 8.529880 9.041287 9.240209 9.438045 7.113137 10.292913 7.016652 6.044034 5.917630 4.703939 4.629305 8.556137 7.670795 2.402766 2.799949 1.394129 2.431762 0.000000 8.951347 1.766884 8.779566 9.575411 4.144463 9.139528 8.752681 8.685807 8.738812 8.912023 9.641000 9.329722 7.357739 10.103093 7.345739 6.241519 6.303701 4.953680 4.997805 9.080419 8.471664 2.749409 2.398912 2.398888 1.392609 1.390571 0.000000 5.377697 9.276464 2.077006 3.131545 6.223450 4.872921 5.782378 5.878769 2.903092 1.093091 4.302135 2.181554 3.162616 2.160318 4.315333 3.023890 5.113274 4.075712 5.004573 4.949275 6.271705 6.553750 6.269139 7.570118 7.077168 8.259967 8.021426 0.000000 2.827469 11.637717 3.325650 2.598988 6.482845 2.067681 2.554824 4.238723 2.166837 4.363858 1.086468 3.992585 2.888238 5.298133 3.141683 4.050819 4.394821 5.094909 5.227079 3.342970 3.800519 7.570602 8.162674 8.322018 9.392747 9.537057 10.000959 5.062506 0.000000 4.342456 12.049708 2.522694 2.647929 7.485968 2.084541 3.275813 4.006686 2.142739 3.646881 1.089095 3.738079 3.474049 4.150693 4.297387 4.335805 5.591147 5.622589 6.145909 2.770161 4.154623 8.374196 8.818116 9.101598 9.919620 10.179034 10.534479 4.520759 1.776428 0.000000 4.742854 11.730379 3.153780 2.052955 7.687261 5.506722 6.474014 7.271129 3.162044 2.213540 4.257976 1.089130 4.053563 2.642443 4.699865 4.854735 5.855570 5.991194 6.411682 6.085416 7.406308 8.406214 8.222961 9.569951 9.259767 10.481869 10.323229 2.932732 4.587175 4.188782 0.000000 3.897150 10.117946 3.037370 2.084272 6.033366 5.237226 5.941625 6.850711 2.782373 2.197535 4.217096 1.093176 2.950693 3.385126 3.441445 3.621467 4.368852 4.524831 4.830463 5.868046 6.823838 6.721090 6.495370 7.943189 7.571459 8.852065 8.668767 2.330259 4.504958 4.579428 1.786789 0.000000 6.351368 12.248613 2.685099 3.293370 8.807286 5.170324 6.451221 6.494250 3.587434 2.154597 4.242171 2.787238 4.866921 1.093325 5.992216 5.296267 7.196565 6.626031 7.461967 5.226315 7.076901 9.352774 9.242472 10.300189 10.108649 11.092332 10.986861 3.067034 5.002604 3.698632 2.597086 3.783014 0.000000 7.045751 11.110219 2.660874 4.207010 8.434031 5.323386 6.560344 6.102013 3.994960 2.156227 4.808406 3.516135 4.930252 1.092717 6.239808 4.868172 7.240566 6.086507 7.166547 5.008235 6.894773 8.732728 8.534015 9.572632 9.211498 10.189892 10.006760 2.507945 5.761369 4.463449 3.715627 4.254821 1.780176 0.000000 6.918399 11.503037 3.363721 4.008083 8.666089 6.274557 7.447270 7.427388 4.347684 2.145160 5.425096 2.883523 5.228102 1.093292 6.326401 5.393050 7.334734 6.543149 7.421148 6.278017 8.006914 9.023496 8.654064 10.050182 9.384064 10.693870 10.371357 2.486168 6.177848 5.142381 2.689269 3.490880 1.777630 1.772091 0.000000 4.908700 7.927499 2.327497 3.842893 4.572778 3.416538 3.936368 3.803052 2.688035 2.980475 3.627955 3.828875 2.135565 4.155798 3.363136 1.081475 3.849310 2.135063 3.371499 3.322085 4.093134 4.899164 5.078277 5.625656 5.939299 6.421058 6.541890 2.595259 4.406597 4.252352 4.863327 3.878145 4.797573 4.087099 4.868873 0.000000 2.798540 8.402279 5.841578 5.102469 2.545988 5.438144 4.862833 6.520597 4.750735 6.239579 5.303073 5.649777 3.422282 7.742821 2.155920 3.849769 1.081894 3.393804 2.145253 6.375299 5.613090 3.913139 4.595185 4.885888 5.975167 6.203976 6.641703 6.082720 4.966012 6.352257 6.537382 5.064940 8.082152 8.238854 8.228433 4.931142 0.000000 5.624543 5.674508 4.716163 5.704374 2.725526 5.081550 4.958977 4.969650 4.679325 5.139051 5.534325 5.669451 3.419117 6.407894 3.859592 2.149096 3.402513 1.081608 2.157867 5.071604 4.868544 2.586663 2.901215 3.221702 3.716240 3.978058 4.167127 4.468891 6.024145 6.384312 6.739361 5.293781 7.147084 6.353861 6.929010 2.458903 4.292418 0.000000 6.063168 10.828978 2.841406 4.540332 7.329926 2.130384 3.237118 2.153280 3.356427 4.194318 2.840191 5.122830 4.068018 4.554493 5.239771 4.028066 6.160034 5.151860 6.116226 1.077828 3.157375 7.854725 8.333538 8.272393 9.169350 9.120623 9.522247 4.629459 3.824493 2.741711 5.815107 5.820302 4.538035 4.210404 5.631042 3.442330 7.114234 5.493273 0.000000 5.845983 9.773888 5.676560 6.480215 5.742558 3.135548 2.099374 2.154269 5.201146 7.026031 4.478374 7.426434 4.762648 8.021974 5.015089 4.626912 5.185652 4.798368 5.079444 3.141845 1.078728 6.412631 7.495454 6.340279 8.395544 7.385584 8.329608 7.156436 4.650776 5.187222 8.362894 7.659046 8.135041 7.902254 9.007784 4.826771 5.758058 5.120606 4.170310 0.000000 6.300115 4.885328 6.664325 6.888419 2.649382 7.559233 7.386776 7.932459 6.414572 6.508896 7.581970 6.529833 5.038759 7.837702 4.852501 4.306838 3.937146 3.239863 2.988458 7.866317 7.613597 2.148363 1.083086 3.401239 2.155870 3.882924 3.388387 5.681264 7.823120 8.471392 7.441453 5.685075 8.659317 8.061938 7.987344 4.893575 4.294875 3.116029 8.257561 7.797963 0.000000 7.199096 4.888169 7.964368 8.532925 2.604729 7.248347 6.446748 6.756272 7.532611 8.571037 7.975931 8.811844 6.094211 9.924256 5.787103 5.271667 4.651464 3.978261 3.576240 7.390245 6.130642 2.143762 3.400562 1.082839 3.882209 2.158973 3.388541 8.003740 8.112545 8.983639 9.883694 8.320346 10.557748 9.908832 10.483265 5.854628 4.827504 3.628164 8.146246 5.705285 4.284926 0.000000 8.737741 2.867942 8.390568 9.022395 4.564714 9.403815 9.259502 9.332009 8.437676 8.170981 9.605926 8.494126 7.150427 9.294270 7.192592 6.129210 6.296265 5.033980 5.136553 9.429433 9.210412 3.388623 2.152365 3.881855 1.082370 3.410194 2.155405 7.184133 9.994976 10.429099 9.372775 7.709256 10.248838 9.304206 9.349261 6.400306 6.675161 4.402794 9.718102 9.298732 2.491945 4.964575 0.000000 9.413482 2.869541 9.467931 10.343800 4.541217 9.162886 8.533041 8.360371 9.326330 9.905812 9.928519 10.364568 7.938922 11.124703 7.860978 6.851387 6.771586 5.546349 5.505098 9.043499 8.031393 3.387636 3.882277 2.154271 3.410914 1.082347 2.154197 9.145798 10.230790 10.858770 11.422099 9.828000 11.909989 10.957531 11.569577 7.172706 7.033544 4.787420 9.632588 7.630174 4.965268 2.495480 4.301567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637694 0.0797179 0.0781253 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= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.31D-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= 729 729 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96606385692 -2044.96606386 1 2.038173828405e+03 -1.029006782145e+04 3.466120474621e+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. 13652 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= 740000000 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= 3.15D+02 7.46D+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= 5.51D+01 1.06D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.79D-01 5.60D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.79D-03 4.40D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.47D-06 2.24D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.51D-08 9.70D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.30D-11 3.29D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.26D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.371 21.464 351.826 -50.189 15.805 367.966 454.214 21.955 372.496 -59.651 19.810 404.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT158160S Fri Jul 16 05:57:00 2021 -2.99436886e-01 -2.46153126e+00 -3.89190154e-01 4.42370839e+02 2.14640058e+01 3.51825730e+02 -5.01886450e+01 1.58048615e+01 3.67966079e+02 -8.0662 -2.9493 -1.6754 0.0008 0.0011 0.0020 8.6067 20.8464 25.3332 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 16-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_RS/water/CONF4 #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_RS CONF42 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 2740.8512986775 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 -0.0530438820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.681645 0.000000 4.592023 10.173454 0.000000 3.071693 11.124605 2.241136 0.000000 5.019796 5.911163 6.359511 6.452975 0.000000 4.240366 10.662544 2.975247 3.678408 6.160991 0.000000 4.110872 10.328520 4.095999 4.513633 5.574766 1.363294 0.000000 6.090104 10.026979 4.268440 5.635443 6.464096 2.193259 2.261539 0.000000 3.208428 10.279059 1.417133 1.416116 5.729237 2.473133 3.352223 4.274543 0.000000 5.040098 10.233500 1.454728 2.359940 6.741036 4.389274 5.440868 5.671496 2.318764 0.000000 3.480070 11.206943 2.390689 2.383302 6.446862 1.454029 2.460841 3.602948 1.536298 3.600771 0.000000 4.086121 10.768941 2.349993 1.440875 6.665604 4.713595 5.612112 6.403930 2.272642 1.545822 3.586568 0.000000 2.777340 8.964879 2.430693 2.461140 4.193835 2.909914 3.227004 4.311953 1.536714 3.094869 2.558104 3.005930 0.000000 6.357602 11.303664 2.413758 3.404457 8.207523 5.252615 6.468043 6.392518 3.518216 1.514031 4.468318 2.579774 4.536837 0.000000 1.767962 9.051200 3.752198 3.063780 3.628327 3.668655 3.544519 5.129624 2.596647 4.265399 3.287826 3.753254 1.401293 5.731669 0.000000 4.042475 7.773170 2.742388 3.608243 3.688684 3.387372 3.630699 4.066473 2.530584 3.353320 3.504795 3.768230 1.397702 4.731505 2.382233 0.000000 2.682588 8.051615 4.860415 4.396996 2.349203 4.634914 4.208810 5.677952 3.873149 5.302450 4.543960 4.888006 2.441296 6.807938 1.388306 2.767907 0.000000 4.543289 6.560514 4.125031 4.804442 2.446204 4.410737 4.278882 4.719517 3.833653 4.598204 4.706935 4.908744 2.446246 5.984921 2.778108 1.390404 2.417626 0.000000 3.992539 6.732472 5.001070 5.110998 1.382012 4.942702 4.533736 5.491936 4.349531 5.431332 5.125319 5.368602 2.814490 6.907975 2.399522 2.394111 1.392788 1.391650 0.000000 5.476658 10.468807 3.133257 4.520099 6.639249 1.344604 2.210994 1.326643 3.222140 4.573715 2.517110 5.292683 3.650626 5.216864 4.646766 3.663101 5.477006 4.656394 5.475131 0.000000 5.317801 9.938709 4.673989 5.556718 5.783433 2.095206 1.320653 1.363127 4.256642 6.060597 3.490808 6.500280 4.025869 7.001393 4.487890 3.989301 4.914151 4.450773 4.893392 2.100382 0.000000 6.298637 4.516293 6.954703 7.360903 1.396350 7.000835 6.498978 6.986150 6.571611 7.241857 7.385982 7.377094 5.071566 8.629282 4.780514 4.237928 3.619942 2.856415 2.393289 7.254586 6.493174 0.000000 6.804123 4.022940 7.081344 7.505594 2.417130 7.675732 7.381373 7.768905 6.858312 7.097237 7.897744 7.254778 5.429636 8.417714 5.271478 4.538514 4.243985 3.280758 3.075133 7.882214 7.437959 1.391856 0.000000 7.292217 4.024577 7.805542 8.408598 2.390232 7.505135 6.865709 7.112807 7.475155 8.245526 8.115436 8.512573 6.011985 9.584078 5.781618 5.083307 4.635874 3.713259 3.412744 7.618055 6.618154 1.388615 2.425553 0.000000 8.171028 2.729625 8.039841 8.676651 3.682550 8.738803 8.477755 8.591756 7.987587 7.998810 9.043313 8.312843 6.621561 9.207211 6.597365 5.586319 5.611906 4.364078 4.381932 8.786210 8.384507 2.402971 1.391656 2.799511 0.000000 8.586103 2.729426 8.692107 9.475462 3.666807 8.595058 8.037269 8.008627 8.529880 9.041287 9.240209 9.438045 7.113137 10.292913 7.016652 6.044034 5.917630 4.703939 4.629305 8.556137 7.670795 2.402766 2.799949 1.394129 2.431762 0.000000 8.951347 1.766884 8.779566 9.575411 4.144463 9.139528 8.752681 8.685807 8.738812 8.912023 9.641000 9.329722 7.357739 10.103093 7.345739 6.241519 6.303701 4.953680 4.997805 9.080419 8.471664 2.749409 2.398912 2.398888 1.392609 1.390571 0.000000 5.377697 9.276464 2.077006 3.131545 6.223450 4.872921 5.782378 5.878769 2.903092 1.093091 4.302135 2.181554 3.162616 2.160318 4.315333 3.023890 5.113274 4.075712 5.004573 4.949275 6.271705 6.553750 6.269139 7.570118 7.077168 8.259967 8.021426 0.000000 2.827469 11.637717 3.325650 2.598988 6.482845 2.067681 2.554824 4.238723 2.166837 4.363858 1.086468 3.992585 2.888238 5.298133 3.141683 4.050819 4.394821 5.094909 5.227079 3.342970 3.800519 7.570602 8.162674 8.322018 9.392747 9.537057 10.000959 5.062506 0.000000 4.342456 12.049708 2.522694 2.647929 7.485968 2.084541 3.275813 4.006686 2.142739 3.646881 1.089095 3.738079 3.474049 4.150693 4.297387 4.335805 5.591147 5.622589 6.145909 2.770161 4.154623 8.374196 8.818116 9.101598 9.919620 10.179034 10.534479 4.520759 1.776428 0.000000 4.742854 11.730379 3.153780 2.052955 7.687261 5.506722 6.474014 7.271129 3.162044 2.213540 4.257976 1.089130 4.053563 2.642443 4.699865 4.854735 5.855570 5.991194 6.411682 6.085416 7.406308 8.406214 8.222961 9.569951 9.259767 10.481869 10.323229 2.932732 4.587175 4.188782 0.000000 3.897150 10.117946 3.037370 2.084272 6.033366 5.237226 5.941625 6.850711 2.782373 2.197535 4.217096 1.093176 2.950693 3.385126 3.441445 3.621467 4.368852 4.524831 4.830463 5.868046 6.823838 6.721090 6.495370 7.943189 7.571459 8.852065 8.668767 2.330259 4.504958 4.579428 1.786789 0.000000 6.351368 12.248613 2.685099 3.293370 8.807286 5.170324 6.451221 6.494250 3.587434 2.154597 4.242171 2.787238 4.866921 1.093325 5.992216 5.296267 7.196565 6.626031 7.461967 5.226315 7.076901 9.352774 9.242472 10.300189 10.108649 11.092332 10.986861 3.067034 5.002604 3.698632 2.597086 3.783014 0.000000 7.045751 11.110219 2.660874 4.207010 8.434031 5.323386 6.560344 6.102013 3.994960 2.156227 4.808406 3.516135 4.930252 1.092717 6.239808 4.868172 7.240566 6.086507 7.166547 5.008235 6.894773 8.732728 8.534015 9.572632 9.211498 10.189892 10.006760 2.507945 5.761369 4.463449 3.715627 4.254821 1.780176 0.000000 6.918399 11.503037 3.363721 4.008083 8.666089 6.274557 7.447270 7.427388 4.347684 2.145160 5.425096 2.883523 5.228102 1.093292 6.326401 5.393050 7.334734 6.543149 7.421148 6.278017 8.006914 9.023496 8.654064 10.050182 9.384064 10.693870 10.371357 2.486168 6.177848 5.142381 2.689269 3.490880 1.777630 1.772091 0.000000 4.908700 7.927499 2.327497 3.842893 4.572778 3.416538 3.936368 3.803052 2.688035 2.980475 3.627955 3.828875 2.135565 4.155798 3.363136 1.081475 3.849310 2.135063 3.371499 3.322085 4.093134 4.899164 5.078277 5.625656 5.939299 6.421058 6.541890 2.595259 4.406597 4.252352 4.863327 3.878145 4.797573 4.087099 4.868873 0.000000 2.798540 8.402279 5.841578 5.102469 2.545988 5.438144 4.862833 6.520597 4.750735 6.239579 5.303073 5.649777 3.422282 7.742821 2.155920 3.849769 1.081894 3.393804 2.145253 6.375299 5.613090 3.913139 4.595185 4.885888 5.975167 6.203976 6.641703 6.082720 4.966012 6.352257 6.537382 5.064940 8.082152 8.238854 8.228433 4.931142 0.000000 5.624543 5.674508 4.716163 5.704374 2.725526 5.081550 4.958977 4.969650 4.679325 5.139051 5.534325 5.669451 3.419117 6.407894 3.859592 2.149096 3.402513 1.081608 2.157867 5.071604 4.868544 2.586663 2.901215 3.221702 3.716240 3.978058 4.167127 4.468891 6.024145 6.384312 6.739361 5.293781 7.147084 6.353861 6.929010 2.458903 4.292418 0.000000 6.063168 10.828978 2.841406 4.540332 7.329926 2.130384 3.237118 2.153280 3.356427 4.194318 2.840191 5.122830 4.068018 4.554493 5.239771 4.028066 6.160034 5.151860 6.116226 1.077828 3.157375 7.854725 8.333538 8.272393 9.169350 9.120623 9.522247 4.629459 3.824493 2.741711 5.815107 5.820302 4.538035 4.210404 5.631042 3.442330 7.114234 5.493273 0.000000 5.845983 9.773888 5.676560 6.480215 5.742558 3.135548 2.099374 2.154269 5.201146 7.026031 4.478374 7.426434 4.762648 8.021974 5.015089 4.626912 5.185652 4.798368 5.079444 3.141845 1.078728 6.412631 7.495454 6.340279 8.395544 7.385584 8.329608 7.156436 4.650776 5.187222 8.362894 7.659046 8.135041 7.902254 9.007784 4.826771 5.758058 5.120606 4.170310 0.000000 6.300115 4.885328 6.664325 6.888419 2.649382 7.559233 7.386776 7.932459 6.414572 6.508896 7.581970 6.529833 5.038759 7.837702 4.852501 4.306838 3.937146 3.239863 2.988458 7.866317 7.613597 2.148363 1.083086 3.401239 2.155870 3.882924 3.388387 5.681264 7.823120 8.471392 7.441453 5.685075 8.659317 8.061938 7.987344 4.893575 4.294875 3.116029 8.257561 7.797963 0.000000 7.199096 4.888169 7.964368 8.532925 2.604729 7.248347 6.446748 6.756272 7.532611 8.571037 7.975931 8.811844 6.094211 9.924256 5.787103 5.271667 4.651464 3.978261 3.576240 7.390245 6.130642 2.143762 3.400562 1.082839 3.882209 2.158973 3.388541 8.003740 8.112545 8.983639 9.883694 8.320346 10.557748 9.908832 10.483265 5.854628 4.827504 3.628164 8.146246 5.705285 4.284926 0.000000 8.737741 2.867942 8.390568 9.022395 4.564714 9.403815 9.259502 9.332009 8.437676 8.170981 9.605926 8.494126 7.150427 9.294270 7.192592 6.129210 6.296265 5.033980 5.136553 9.429433 9.210412 3.388623 2.152365 3.881855 1.082370 3.410194 2.155405 7.184133 9.994976 10.429099 9.372775 7.709256 10.248838 9.304206 9.349261 6.400306 6.675161 4.402794 9.718102 9.298732 2.491945 4.964575 0.000000 9.413482 2.869541 9.467931 10.343800 4.541217 9.162886 8.533041 8.360371 9.326330 9.905812 9.928519 10.364568 7.938922 11.124703 7.860978 6.851387 6.771586 5.546349 5.505098 9.043499 8.031393 3.387636 3.882277 2.154271 3.410914 1.082347 2.154197 9.145798 10.230790 10.858770 11.422099 9.828000 11.909989 10.957531 11.569577 7.172706 7.033544 4.787420 9.632588 7.630174 4.965268 2.495480 4.301567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637694 0.0797179 0.0781253 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= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.31D-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= 729 728 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96606385655 -2044.96606386 1 2.038173829444e+03 -1.029006781867e+04 3.466120470806e+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. PT1233.900S Fri Jul 16 05:58:21 2021 GINC-DEPAZ19 PAULAPLA 16-Jul-2021 0 Wavefunction difenoconazole_RS CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9660639 RMSD=8.904e-09 Dipole=0.907229,1.7182855,-1.5889277 Quadrupole=6.9146317,-2.5077441,-4.4068877,8.7112851,-13.7224534,-6.9254556 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0892266878 1.1168325566 3.1973610723 0 -6.4551383141 0.6649903053 -3.1969493046 0 3.441770868 -0.1759214487 -0.9962161751 0 3.9369524826 1.1469795325 0.7437319505 0 -2.4803328685 0.6267566325 1.1781285694 0 2.8939743953 -2.3754963648 0.9309278693 0 1.9139295899 -2.7463708185 1.8030150497 0 1.837913971 -4.0201904672 -0.0641118479 0 3.1603699707 0.0204410518 0.3787466029 0 3.6417535479 1.1334819927 -1.5976332489 0 3.7053477916 -1.1894898281 1.1528772321 0 3.8434833978 2.0537825532 -0.3721056463 0 1.6549875525 0.2364979413 0.5992728344 0 4.8226219097 1.0605623831 -2.5423674497 0 1.0941881042 0.7020480206 1.79609706 0 0.7619502272 -0.1145567492 -0.4170020754 0 -0.2767505397 0.8438154791 1.9629002798 0 -0.6163974406 0.0052282646 -0.2790465053 0 -1.1293613946 0.4955504445 0.9180919858 0 2.8199604463 -3.1352853068 -0.1759613984 0 1.3170067572 -3.7353623815 1.1629352085 0 -3.3778412961 0.6244215956 0.1084248079 0 -3.3891161926 1.6802305286 -0.7984402205 0 -4.2934660585 -0.415897352 0.0211363996 0 -4.3343826045 1.6928518016 -1.8197235512 0 -5.2473185198 -0.4049430253 -0.9955452806 0 -5.2518122978 0.6484847189 -1.9032670747 0 2.7301161668 1.4093111915 -2.1339936706 0 3.7131354444 -0.9809096484 2.2191074247 0 4.7221339036 -1.3809135289 0.8128306037 0 4.7703745148 2.6242325975 -0.41288179 0 2.9958534902 2.7298515825 -0.2325042891 0 5.733568378 0.8037929701 -1.9950044399 0 4.6487569702 0.3100139447 -3.3172726926 0 4.965440885 2.0294633669 -3.0282913062 0 1.1635824273 -0.5027028113 -1.3430815804 0 -0.6909071476 1.2130161716 2.8916954567 0 -1.272267731 -0.2822162033 -1.0896546909 0 3.4912984164 -3.0168580219 -1.0108222539 0 0.4869436525 -4.2720741521 1.5948962011 0 -2.6638583367 2.4794113515 -0.7068682688 0 -4.2598512144 -1.224352748 0.7407273186 0 -4.3585539385 2.506035007 -2.5336383613 0 -5.9695026246 -1.2069949135 -1.0770211718 Gaussian 16 16-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_RS/water/CONF4 #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_RS CONF42 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 2740.8512986775 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 -0.0530438820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.681645 0.000000 4.592023 10.173454 0.000000 3.071693 11.124605 2.241136 0.000000 5.019796 5.911163 6.359511 6.452975 0.000000 4.240366 10.662544 2.975247 3.678408 6.160991 0.000000 4.110872 10.328520 4.095999 4.513633 5.574766 1.363294 0.000000 6.090104 10.026979 4.268440 5.635443 6.464096 2.193259 2.261539 0.000000 3.208428 10.279059 1.417133 1.416116 5.729237 2.473133 3.352223 4.274543 0.000000 5.040098 10.233500 1.454728 2.359940 6.741036 4.389274 5.440868 5.671496 2.318764 0.000000 3.480070 11.206943 2.390689 2.383302 6.446862 1.454029 2.460841 3.602948 1.536298 3.600771 0.000000 4.086121 10.768941 2.349993 1.440875 6.665604 4.713595 5.612112 6.403930 2.272642 1.545822 3.586568 0.000000 2.777340 8.964879 2.430693 2.461140 4.193835 2.909914 3.227004 4.311953 1.536714 3.094869 2.558104 3.005930 0.000000 6.357602 11.303664 2.413758 3.404457 8.207523 5.252615 6.468043 6.392518 3.518216 1.514031 4.468318 2.579774 4.536837 0.000000 1.767962 9.051200 3.752198 3.063780 3.628327 3.668655 3.544519 5.129624 2.596647 4.265399 3.287826 3.753254 1.401293 5.731669 0.000000 4.042475 7.773170 2.742388 3.608243 3.688684 3.387372 3.630699 4.066473 2.530584 3.353320 3.504795 3.768230 1.397702 4.731505 2.382233 0.000000 2.682588 8.051615 4.860415 4.396996 2.349203 4.634914 4.208810 5.677952 3.873149 5.302450 4.543960 4.888006 2.441296 6.807938 1.388306 2.767907 0.000000 4.543289 6.560514 4.125031 4.804442 2.446204 4.410737 4.278882 4.719517 3.833653 4.598204 4.706935 4.908744 2.446246 5.984921 2.778108 1.390404 2.417626 0.000000 3.992539 6.732472 5.001070 5.110998 1.382012 4.942702 4.533736 5.491936 4.349531 5.431332 5.125319 5.368602 2.814490 6.907975 2.399522 2.394111 1.392788 1.391650 0.000000 5.476658 10.468807 3.133257 4.520099 6.639249 1.344604 2.210994 1.326643 3.222140 4.573715 2.517110 5.292683 3.650626 5.216864 4.646766 3.663101 5.477006 4.656394 5.475131 0.000000 5.317801 9.938709 4.673989 5.556718 5.783433 2.095206 1.320653 1.363127 4.256642 6.060597 3.490808 6.500280 4.025869 7.001393 4.487890 3.989301 4.914151 4.450773 4.893392 2.100382 0.000000 6.298637 4.516293 6.954703 7.360903 1.396350 7.000835 6.498978 6.986150 6.571611 7.241857 7.385982 7.377094 5.071566 8.629282 4.780514 4.237928 3.619942 2.856415 2.393289 7.254586 6.493174 0.000000 6.804123 4.022940 7.081344 7.505594 2.417130 7.675732 7.381373 7.768905 6.858312 7.097237 7.897744 7.254778 5.429636 8.417714 5.271478 4.538514 4.243985 3.280758 3.075133 7.882214 7.437959 1.391856 0.000000 7.292217 4.024577 7.805542 8.408598 2.390232 7.505135 6.865709 7.112807 7.475155 8.245526 8.115436 8.512573 6.011985 9.584078 5.781618 5.083307 4.635874 3.713259 3.412744 7.618055 6.618154 1.388615 2.425553 0.000000 8.171028 2.729625 8.039841 8.676651 3.682550 8.738803 8.477755 8.591756 7.987587 7.998810 9.043313 8.312843 6.621561 9.207211 6.597365 5.586319 5.611906 4.364078 4.381932 8.786210 8.384507 2.402971 1.391656 2.799511 0.000000 8.586103 2.729426 8.692107 9.475462 3.666807 8.595058 8.037269 8.008627 8.529880 9.041287 9.240209 9.438045 7.113137 10.292913 7.016652 6.044034 5.917630 4.703939 4.629305 8.556137 7.670795 2.402766 2.799949 1.394129 2.431762 0.000000 8.951347 1.766884 8.779566 9.575411 4.144463 9.139528 8.752681 8.685807 8.738812 8.912023 9.641000 9.329722 7.357739 10.103093 7.345739 6.241519 6.303701 4.953680 4.997805 9.080419 8.471664 2.749409 2.398912 2.398888 1.392609 1.390571 0.000000 5.377697 9.276464 2.077006 3.131545 6.223450 4.872921 5.782378 5.878769 2.903092 1.093091 4.302135 2.181554 3.162616 2.160318 4.315333 3.023890 5.113274 4.075712 5.004573 4.949275 6.271705 6.553750 6.269139 7.570118 7.077168 8.259967 8.021426 0.000000 2.827469 11.637717 3.325650 2.598988 6.482845 2.067681 2.554824 4.238723 2.166837 4.363858 1.086468 3.992585 2.888238 5.298133 3.141683 4.050819 4.394821 5.094909 5.227079 3.342970 3.800519 7.570602 8.162674 8.322018 9.392747 9.537057 10.000959 5.062506 0.000000 4.342456 12.049708 2.522694 2.647929 7.485968 2.084541 3.275813 4.006686 2.142739 3.646881 1.089095 3.738079 3.474049 4.150693 4.297387 4.335805 5.591147 5.622589 6.145909 2.770161 4.154623 8.374196 8.818116 9.101598 9.919620 10.179034 10.534479 4.520759 1.776428 0.000000 4.742854 11.730379 3.153780 2.052955 7.687261 5.506722 6.474014 7.271129 3.162044 2.213540 4.257976 1.089130 4.053563 2.642443 4.699865 4.854735 5.855570 5.991194 6.411682 6.085416 7.406308 8.406214 8.222961 9.569951 9.259767 10.481869 10.323229 2.932732 4.587175 4.188782 0.000000 3.897150 10.117946 3.037370 2.084272 6.033366 5.237226 5.941625 6.850711 2.782373 2.197535 4.217096 1.093176 2.950693 3.385126 3.441445 3.621467 4.368852 4.524831 4.830463 5.868046 6.823838 6.721090 6.495370 7.943189 7.571459 8.852065 8.668767 2.330259 4.504958 4.579428 1.786789 0.000000 6.351368 12.248613 2.685099 3.293370 8.807286 5.170324 6.451221 6.494250 3.587434 2.154597 4.242171 2.787238 4.866921 1.093325 5.992216 5.296267 7.196565 6.626031 7.461967 5.226315 7.076901 9.352774 9.242472 10.300189 10.108649 11.092332 10.986861 3.067034 5.002604 3.698632 2.597086 3.783014 0.000000 7.045751 11.110219 2.660874 4.207010 8.434031 5.323386 6.560344 6.102013 3.994960 2.156227 4.808406 3.516135 4.930252 1.092717 6.239808 4.868172 7.240566 6.086507 7.166547 5.008235 6.894773 8.732728 8.534015 9.572632 9.211498 10.189892 10.006760 2.507945 5.761369 4.463449 3.715627 4.254821 1.780176 0.000000 6.918399 11.503037 3.363721 4.008083 8.666089 6.274557 7.447270 7.427388 4.347684 2.145160 5.425096 2.883523 5.228102 1.093292 6.326401 5.393050 7.334734 6.543149 7.421148 6.278017 8.006914 9.023496 8.654064 10.050182 9.384064 10.693870 10.371357 2.486168 6.177848 5.142381 2.689269 3.490880 1.777630 1.772091 0.000000 4.908700 7.927499 2.327497 3.842893 4.572778 3.416538 3.936368 3.803052 2.688035 2.980475 3.627955 3.828875 2.135565 4.155798 3.363136 1.081475 3.849310 2.135063 3.371499 3.322085 4.093134 4.899164 5.078277 5.625656 5.939299 6.421058 6.541890 2.595259 4.406597 4.252352 4.863327 3.878145 4.797573 4.087099 4.868873 0.000000 2.798540 8.402279 5.841578 5.102469 2.545988 5.438144 4.862833 6.520597 4.750735 6.239579 5.303073 5.649777 3.422282 7.742821 2.155920 3.849769 1.081894 3.393804 2.145253 6.375299 5.613090 3.913139 4.595185 4.885888 5.975167 6.203976 6.641703 6.082720 4.966012 6.352257 6.537382 5.064940 8.082152 8.238854 8.228433 4.931142 0.000000 5.624543 5.674508 4.716163 5.704374 2.725526 5.081550 4.958977 4.969650 4.679325 5.139051 5.534325 5.669451 3.419117 6.407894 3.859592 2.149096 3.402513 1.081608 2.157867 5.071604 4.868544 2.586663 2.901215 3.221702 3.716240 3.978058 4.167127 4.468891 6.024145 6.384312 6.739361 5.293781 7.147084 6.353861 6.929010 2.458903 4.292418 0.000000 6.063168 10.828978 2.841406 4.540332 7.329926 2.130384 3.237118 2.153280 3.356427 4.194318 2.840191 5.122830 4.068018 4.554493 5.239771 4.028066 6.160034 5.151860 6.116226 1.077828 3.157375 7.854725 8.333538 8.272393 9.169350 9.120623 9.522247 4.629459 3.824493 2.741711 5.815107 5.820302 4.538035 4.210404 5.631042 3.442330 7.114234 5.493273 0.000000 5.845983 9.773888 5.676560 6.480215 5.742558 3.135548 2.099374 2.154269 5.201146 7.026031 4.478374 7.426434 4.762648 8.021974 5.015089 4.626912 5.185652 4.798368 5.079444 3.141845 1.078728 6.412631 7.495454 6.340279 8.395544 7.385584 8.329608 7.156436 4.650776 5.187222 8.362894 7.659046 8.135041 7.902254 9.007784 4.826771 5.758058 5.120606 4.170310 0.000000 6.300115 4.885328 6.664325 6.888419 2.649382 7.559233 7.386776 7.932459 6.414572 6.508896 7.581970 6.529833 5.038759 7.837702 4.852501 4.306838 3.937146 3.239863 2.988458 7.866317 7.613597 2.148363 1.083086 3.401239 2.155870 3.882924 3.388387 5.681264 7.823120 8.471392 7.441453 5.685075 8.659317 8.061938 7.987344 4.893575 4.294875 3.116029 8.257561 7.797963 0.000000 7.199096 4.888169 7.964368 8.532925 2.604729 7.248347 6.446748 6.756272 7.532611 8.571037 7.975931 8.811844 6.094211 9.924256 5.787103 5.271667 4.651464 3.978261 3.576240 7.390245 6.130642 2.143762 3.400562 1.082839 3.882209 2.158973 3.388541 8.003740 8.112545 8.983639 9.883694 8.320346 10.557748 9.908832 10.483265 5.854628 4.827504 3.628164 8.146246 5.705285 4.284926 0.000000 8.737741 2.867942 8.390568 9.022395 4.564714 9.403815 9.259502 9.332009 8.437676 8.170981 9.605926 8.494126 7.150427 9.294270 7.192592 6.129210 6.296265 5.033980 5.136553 9.429433 9.210412 3.388623 2.152365 3.881855 1.082370 3.410194 2.155405 7.184133 9.994976 10.429099 9.372775 7.709256 10.248838 9.304206 9.349261 6.400306 6.675161 4.402794 9.718102 9.298732 2.491945 4.964575 0.000000 9.413482 2.869541 9.467931 10.343800 4.541217 9.162886 8.533041 8.360371 9.326330 9.905812 9.928519 10.364568 7.938922 11.124703 7.860978 6.851387 6.771586 5.546349 5.505098 9.043499 8.031393 3.387636 3.882277 2.154271 3.410914 1.082347 2.154197 9.145798 10.230790 10.858770 11.422099 9.828000 11.909989 10.957531 11.569577 7.172706 7.033544 4.787420 9.632588 7.630174 4.965268 2.495480 4.301567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637694 0.0797179 0.0781253 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= 1.51D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.31D-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= 729 728 729 729 729 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96606385655 -2044.96606385709 -0.000000000538 -2044.96606386 2 2.038173828519e+03 -1.029006782724e+04 3.466120480304e+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 4.7369 261.74 0.0354 0.000 103 107 -0.15642 103 109 0.10078 105 106 0.65848 -2044.79198664 2 Singlet-A 5.0058 247.68 0.1377 0.000 101 107 0.11866 103 107 0.11529 104 106 0.25307 105 107 0.55981 105 108 -0.17830 105 109 0.17182 3 Singlet-A 5.0658 244.75 0.1071 0.000 101 107 -0.14755 103 107 -0.12366 103 109 0.13376 104 106 -0.20466 105 107 0.37090 105 108 0.45262 105 109 -0.12338 4 Singlet-A 5.2899 234.38 0.0650 0.000 103 106 -0.18091 104 106 0.48942 104 108 -0.10791 105 107 -0.14438 105 108 0.40424 5 Singlet-A 5.3942 229.85 0.0143 0.000 103 106 -0.14926 103 107 0.10580 104 106 -0.21805 104 107 -0.26912 105 109 0.56488 6 Singlet-A 5.5402 223.79 0.0251 0.000 101 107 -0.14844 103 106 0.11351 103 107 0.32128 103 108 -0.13741 104 106 0.14984 104 108 0.47395 104 109 -0.14676 105 106 0.16587 105 108 0.13040 7 Singlet-A 5.5840 222.03 0.1921 0.000 103 106 0.48246 104 106 0.12115 104 107 -0.35652 104 109 0.13655 105 110 -0.26422 8 Singlet-A 5.5941 221.63 0.0299 0.000 103 106 0.20659 104 107 -0.13826 104 110 -0.15012 105 110 0.62900 9 Singlet-A 5.7413 215.95 0.0447 0.000 101 106 -0.21117 102 106 0.12947 103 106 0.27748 103 108 -0.23890 104 107 0.42031 104 109 0.16523 105 108 0.10639 105 109 0.22121 105 111 0.11013 10 Singlet-A 5.7957 213.93 0.0081 0.000 103 108 0.14920 104 109 0.14815 104 112 -0.16107 104 113 -0.10058 105 111 0.49775 105 112 0.31589 105 113 -0.11735 PT71301.500S Fri Jul 16 07:12:47 2021 GINC-DEPAZ19 PAULAPLA 16-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9660639 RMSD=5.225e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0892266878 1.1168325566 3.1973610723 0 -6.4551383141 0.6649903053 -3.1969493046 0 3.441770868 -0.1759214487 -0.9962161751 0 3.9369524826 1.1469795325 0.7437319505 0 -2.4803328685 0.6267566325 1.1781285694 0 2.8939743953 -2.3754963648 0.9309278693 0 1.9139295899 -2.7463708185 1.8030150497 0 1.837913971 -4.0201904672 -0.0641118479 0 3.1603699707 0.0204410518 0.3787466029 0 3.6417535479 1.1334819927 -1.5976332489 0 3.7053477916 -1.1894898281 1.1528772321 0 3.8434833978 2.0537825532 -0.3721056463 0 1.6549875525 0.2364979413 0.5992728344 0 4.8226219097 1.0605623831 -2.5423674497 0 1.0941881042 0.7020480206 1.79609706 0 0.7619502272 -0.1145567492 -0.4170020754 0 -0.2767505397 0.8438154791 1.9629002798 0 -0.6163974406 0.0052282646 -0.2790465053 0 -1.1293613946 0.4955504445 0.9180919858 0 2.8199604463 -3.1352853068 -0.1759613984 0 1.3170067572 -3.7353623815 1.1629352085 0 -3.3778412961 0.6244215956 0.1084248079 0 -3.3891161926 1.6802305286 -0.7984402205 0 -4.2934660585 -0.415897352 0.0211363996 0 -4.3343826045 1.6928518016 -1.8197235512 0 -5.2473185198 -0.4049430253 -0.9955452806 0 -5.2518122978 0.6484847189 -1.9032670747 0 2.7301161668 1.4093111915 -2.1339936706 0 3.7131354444 -0.9809096484 2.2191074247 0 4.7221339036 -1.3809135289 0.8128306037 0 4.7703745148 2.6242325975 -0.41288179 0 2.9958534902 2.7298515825 -0.2325042891 0 5.733568378 0.8037929701 -1.9950044399 0 4.6487569702 0.3100139447 -3.3172726926 0 4.965440885 2.0294633669 -3.0282913062 0 1.1635824273 -0.5027028113 -1.3430815804 0 -0.6909071476 1.2130161716 2.8916954567 0 -1.272267731 -0.2822162033 -1.0896546909 0 3.4912984164 -3.0168580219 -1.0108222539 0 0.4869436525 -4.2720741521 1.5948962011 0 -2.6638583367 2.4794113515 -0.7068682688 0 -4.2598512144 -1.224352748 0.7407273186 0 -4.3585539385 2.506035007 -2.5336383613 0 -5.9695026246 -1.2069949135 -1.0770211718 Gaussian 16 16-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_RS/water/CONF4 #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_RS CONF42 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 2740.8512986775 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 -0.0530438820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.681645 0.000000 4.592023 10.173454 0.000000 3.071693 11.124605 2.241136 0.000000 5.019796 5.911163 6.359511 6.452975 0.000000 4.240366 10.662544 2.975247 3.678408 6.160991 0.000000 4.110872 10.328520 4.095999 4.513633 5.574766 1.363294 0.000000 6.090104 10.026979 4.268440 5.635443 6.464096 2.193259 2.261539 0.000000 3.208428 10.279059 1.417133 1.416116 5.729237 2.473133 3.352223 4.274543 0.000000 5.040098 10.233500 1.454728 2.359940 6.741036 4.389274 5.440868 5.671496 2.318764 0.000000 3.480070 11.206943 2.390689 2.383302 6.446862 1.454029 2.460841 3.602948 1.536298 3.600771 0.000000 4.086121 10.768941 2.349993 1.440875 6.665604 4.713595 5.612112 6.403930 2.272642 1.545822 3.586568 0.000000 2.777340 8.964879 2.430693 2.461140 4.193835 2.909914 3.227004 4.311953 1.536714 3.094869 2.558104 3.005930 0.000000 6.357602 11.303664 2.413758 3.404457 8.207523 5.252615 6.468043 6.392518 3.518216 1.514031 4.468318 2.579774 4.536837 0.000000 1.767962 9.051200 3.752198 3.063780 3.628327 3.668655 3.544519 5.129624 2.596647 4.265399 3.287826 3.753254 1.401293 5.731669 0.000000 4.042475 7.773170 2.742388 3.608243 3.688684 3.387372 3.630699 4.066473 2.530584 3.353320 3.504795 3.768230 1.397702 4.731505 2.382233 0.000000 2.682588 8.051615 4.860415 4.396996 2.349203 4.634914 4.208810 5.677952 3.873149 5.302450 4.543960 4.888006 2.441296 6.807938 1.388306 2.767907 0.000000 4.543289 6.560514 4.125031 4.804442 2.446204 4.410737 4.278882 4.719517 3.833653 4.598204 4.706935 4.908744 2.446246 5.984921 2.778108 1.390404 2.417626 0.000000 3.992539 6.732472 5.001070 5.110998 1.382012 4.942702 4.533736 5.491936 4.349531 5.431332 5.125319 5.368602 2.814490 6.907975 2.399522 2.394111 1.392788 1.391650 0.000000 5.476658 10.468807 3.133257 4.520099 6.639249 1.344604 2.210994 1.326643 3.222140 4.573715 2.517110 5.292683 3.650626 5.216864 4.646766 3.663101 5.477006 4.656394 5.475131 0.000000 5.317801 9.938709 4.673989 5.556718 5.783433 2.095206 1.320653 1.363127 4.256642 6.060597 3.490808 6.500280 4.025869 7.001393 4.487890 3.989301 4.914151 4.450773 4.893392 2.100382 0.000000 6.298637 4.516293 6.954703 7.360903 1.396350 7.000835 6.498978 6.986150 6.571611 7.241857 7.385982 7.377094 5.071566 8.629282 4.780514 4.237928 3.619942 2.856415 2.393289 7.254586 6.493174 0.000000 6.804123 4.022940 7.081344 7.505594 2.417130 7.675732 7.381373 7.768905 6.858312 7.097237 7.897744 7.254778 5.429636 8.417714 5.271478 4.538514 4.243985 3.280758 3.075133 7.882214 7.437959 1.391856 0.000000 7.292217 4.024577 7.805542 8.408598 2.390232 7.505135 6.865709 7.112807 7.475155 8.245526 8.115436 8.512573 6.011985 9.584078 5.781618 5.083307 4.635874 3.713259 3.412744 7.618055 6.618154 1.388615 2.425553 0.000000 8.171028 2.729625 8.039841 8.676651 3.682550 8.738803 8.477755 8.591756 7.987587 7.998810 9.043313 8.312843 6.621561 9.207211 6.597365 5.586319 5.611906 4.364078 4.381932 8.786210 8.384507 2.402971 1.391656 2.799511 0.000000 8.586103 2.729426 8.692107 9.475462 3.666807 8.595058 8.037269 8.008627 8.529880 9.041287 9.240209 9.438045 7.113137 10.292913 7.016652 6.044034 5.917630 4.703939 4.629305 8.556137 7.670795 2.402766 2.799949 1.394129 2.431762 0.000000 8.951347 1.766884 8.779566 9.575411 4.144463 9.139528 8.752681 8.685807 8.738812 8.912023 9.641000 9.329722 7.357739 10.103093 7.345739 6.241519 6.303701 4.953680 4.997805 9.080419 8.471664 2.749409 2.398912 2.398888 1.392609 1.390571 0.000000 5.377697 9.276464 2.077006 3.131545 6.223450 4.872921 5.782378 5.878769 2.903092 1.093091 4.302135 2.181554 3.162616 2.160318 4.315333 3.023890 5.113274 4.075712 5.004573 4.949275 6.271705 6.553750 6.269139 7.570118 7.077168 8.259967 8.021426 0.000000 2.827469 11.637717 3.325650 2.598988 6.482845 2.067681 2.554824 4.238723 2.166837 4.363858 1.086468 3.992585 2.888238 5.298133 3.141683 4.050819 4.394821 5.094909 5.227079 3.342970 3.800519 7.570602 8.162674 8.322018 9.392747 9.537057 10.000959 5.062506 0.000000 4.342456 12.049708 2.522694 2.647929 7.485968 2.084541 3.275813 4.006686 2.142739 3.646881 1.089095 3.738079 3.474049 4.150693 4.297387 4.335805 5.591147 5.622589 6.145909 2.770161 4.154623 8.374196 8.818116 9.101598 9.919620 10.179034 10.534479 4.520759 1.776428 0.000000 4.742854 11.730379 3.153780 2.052955 7.687261 5.506722 6.474014 7.271129 3.162044 2.213540 4.257976 1.089130 4.053563 2.642443 4.699865 4.854735 5.855570 5.991194 6.411682 6.085416 7.406308 8.406214 8.222961 9.569951 9.259767 10.481869 10.323229 2.932732 4.587175 4.188782 0.000000 3.897150 10.117946 3.037370 2.084272 6.033366 5.237226 5.941625 6.850711 2.782373 2.197535 4.217096 1.093176 2.950693 3.385126 3.441445 3.621467 4.368852 4.524831 4.830463 5.868046 6.823838 6.721090 6.495370 7.943189 7.571459 8.852065 8.668767 2.330259 4.504958 4.579428 1.786789 0.000000 6.351368 12.248613 2.685099 3.293370 8.807286 5.170324 6.451221 6.494250 3.587434 2.154597 4.242171 2.787238 4.866921 1.093325 5.992216 5.296267 7.196565 6.626031 7.461967 5.226315 7.076901 9.352774 9.242472 10.300189 10.108649 11.092332 10.986861 3.067034 5.002604 3.698632 2.597086 3.783014 0.000000 7.045751 11.110219 2.660874 4.207010 8.434031 5.323386 6.560344 6.102013 3.994960 2.156227 4.808406 3.516135 4.930252 1.092717 6.239808 4.868172 7.240566 6.086507 7.166547 5.008235 6.894773 8.732728 8.534015 9.572632 9.211498 10.189892 10.006760 2.507945 5.761369 4.463449 3.715627 4.254821 1.780176 0.000000 6.918399 11.503037 3.363721 4.008083 8.666089 6.274557 7.447270 7.427388 4.347684 2.145160 5.425096 2.883523 5.228102 1.093292 6.326401 5.393050 7.334734 6.543149 7.421148 6.278017 8.006914 9.023496 8.654064 10.050182 9.384064 10.693870 10.371357 2.486168 6.177848 5.142381 2.689269 3.490880 1.777630 1.772091 0.000000 4.908700 7.927499 2.327497 3.842893 4.572778 3.416538 3.936368 3.803052 2.688035 2.980475 3.627955 3.828875 2.135565 4.155798 3.363136 1.081475 3.849310 2.135063 3.371499 3.322085 4.093134 4.899164 5.078277 5.625656 5.939299 6.421058 6.541890 2.595259 4.406597 4.252352 4.863327 3.878145 4.797573 4.087099 4.868873 0.000000 2.798540 8.402279 5.841578 5.102469 2.545988 5.438144 4.862833 6.520597 4.750735 6.239579 5.303073 5.649777 3.422282 7.742821 2.155920 3.849769 1.081894 3.393804 2.145253 6.375299 5.613090 3.913139 4.595185 4.885888 5.975167 6.203976 6.641703 6.082720 4.966012 6.352257 6.537382 5.064940 8.082152 8.238854 8.228433 4.931142 0.000000 5.624543 5.674508 4.716163 5.704374 2.725526 5.081550 4.958977 4.969650 4.679325 5.139051 5.534325 5.669451 3.419117 6.407894 3.859592 2.149096 3.402513 1.081608 2.157867 5.071604 4.868544 2.586663 2.901215 3.221702 3.716240 3.978058 4.167127 4.468891 6.024145 6.384312 6.739361 5.293781 7.147084 6.353861 6.929010 2.458903 4.292418 0.000000 6.063168 10.828978 2.841406 4.540332 7.329926 2.130384 3.237118 2.153280 3.356427 4.194318 2.840191 5.122830 4.068018 4.554493 5.239771 4.028066 6.160034 5.151860 6.116226 1.077828 3.157375 7.854725 8.333538 8.272393 9.169350 9.120623 9.522247 4.629459 3.824493 2.741711 5.815107 5.820302 4.538035 4.210404 5.631042 3.442330 7.114234 5.493273 0.000000 5.845983 9.773888 5.676560 6.480215 5.742558 3.135548 2.099374 2.154269 5.201146 7.026031 4.478374 7.426434 4.762648 8.021974 5.015089 4.626912 5.185652 4.798368 5.079444 3.141845 1.078728 6.412631 7.495454 6.340279 8.395544 7.385584 8.329608 7.156436 4.650776 5.187222 8.362894 7.659046 8.135041 7.902254 9.007784 4.826771 5.758058 5.120606 4.170310 0.000000 6.300115 4.885328 6.664325 6.888419 2.649382 7.559233 7.386776 7.932459 6.414572 6.508896 7.581970 6.529833 5.038759 7.837702 4.852501 4.306838 3.937146 3.239863 2.988458 7.866317 7.613597 2.148363 1.083086 3.401239 2.155870 3.882924 3.388387 5.681264 7.823120 8.471392 7.441453 5.685075 8.659317 8.061938 7.987344 4.893575 4.294875 3.116029 8.257561 7.797963 0.000000 7.199096 4.888169 7.964368 8.532925 2.604729 7.248347 6.446748 6.756272 7.532611 8.571037 7.975931 8.811844 6.094211 9.924256 5.787103 5.271667 4.651464 3.978261 3.576240 7.390245 6.130642 2.143762 3.400562 1.082839 3.882209 2.158973 3.388541 8.003740 8.112545 8.983639 9.883694 8.320346 10.557748 9.908832 10.483265 5.854628 4.827504 3.628164 8.146246 5.705285 4.284926 0.000000 8.737741 2.867942 8.390568 9.022395 4.564714 9.403815 9.259502 9.332009 8.437676 8.170981 9.605926 8.494126 7.150427 9.294270 7.192592 6.129210 6.296265 5.033980 5.136553 9.429433 9.210412 3.388623 2.152365 3.881855 1.082370 3.410194 2.155405 7.184133 9.994976 10.429099 9.372775 7.709256 10.248838 9.304206 9.349261 6.400306 6.675161 4.402794 9.718102 9.298732 2.491945 4.964575 0.000000 9.413482 2.869541 9.467931 10.343800 4.541217 9.162886 8.533041 8.360371 9.326330 9.905812 9.928519 10.364568 7.938922 11.124703 7.860978 6.851387 6.771586 5.546349 5.505098 9.043499 8.031393 3.387636 3.882277 2.154271 3.410914 1.082347 2.154197 9.145798 10.230790 10.858770 11.422099 9.828000 11.909989 10.957531 11.569577 7.172706 7.033544 4.787420 9.632588 7.630174 4.965268 2.495480 4.301567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637694 0.0797179 0.0781253 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= 1.13D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.55D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1365 1365 1365 1365 1365 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97096810431 -2045.05361853096 -0.082650426645 -2045.05355012427 0.000068406689 -2045.05413750208 -0.000587377817 -2045.05419029999 -0.000052797902 -2045.05419727220 -0.000006972219 -2045.05419793806 -0.000000665854 -2045.05419798154 -0.000000043477 -2045.05419798973 -0.000000008189 -2045.05419798981 -0.000000000085 -2045.05419798989 -0.000000000084 -2045.05419798993 -0.000000000038 -2045.05419799 12 2.037764341340e+03 -1.029020589849e+04 3.466579904600e+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. PT58394.600S Fri Jul 16 08:13:42 2021 GINC-DEPAZ19 PAULAPLA 16-Jul-2021 0 Single Point difenoconazole_RS CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.054198 RMSD=4.024e-09 Dipole=0.9087552,1.6838201,-1.5164306 Quadrupole=6.8560589,-2.4583706,-4.3976882,8.3619044,-13.8291563,-6.6128106 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0892266878 1.1168325566 3.1973610723 0 -6.4551383141 0.6649903053 -3.1969493046 0 3.441770868 -0.1759214487 -0.9962161751 0 3.9369524826 1.1469795325 0.7437319505 0 -2.4803328685 0.6267566325 1.1781285694 0 2.8939743953 -2.3754963648 0.9309278693 0 1.9139295899 -2.7463708185 1.8030150497 0 1.837913971 -4.0201904672 -0.0641118479 0 3.1603699707 0.0204410518 0.3787466029 0 3.6417535479 1.1334819927 -1.5976332489 0 3.7053477916 -1.1894898281 1.1528772321 0 3.8434833978 2.0537825532 -0.3721056463 0 1.6549875525 0.2364979413 0.5992728344 0 4.8226219097 1.0605623831 -2.5423674497 0 1.0941881042 0.7020480206 1.79609706 0 0.7619502272 -0.1145567492 -0.4170020754 0 -0.2767505397 0.8438154791 1.9629002798 0 -0.6163974406 0.0052282646 -0.2790465053 0 -1.1293613946 0.4955504445 0.9180919858 0 2.8199604463 -3.1352853068 -0.1759613984 0 1.3170067572 -3.7353623815 1.1629352085 0 -3.3778412961 0.6244215956 0.1084248079 0 -3.3891161926 1.6802305286 -0.7984402205 0 -4.2934660585 -0.415897352 0.0211363996 0 -4.3343826045 1.6928518016 -1.8197235512 0 -5.2473185198 -0.4049430253 -0.9955452806 0 -5.2518122978 0.6484847189 -1.9032670747 0 2.7301161668 1.4093111915 -2.1339936706 0 3.7131354444 -0.9809096484 2.2191074247 0 4.7221339036 -1.3809135289 0.8128306037 0 4.7703745148 2.6242325975 -0.41288179 0 2.9958534902 2.7298515825 -0.2325042891 0 5.733568378 0.8037929701 -1.9950044399 0 4.6487569702 0.3100139447 -3.3172726926 0 4.965440885 2.0294633669 -3.0282913062 0 1.1635824273 -0.5027028113 -1.3430815804 0 -0.6909071476 1.2130161716 2.8916954567 0 -1.272267731 -0.2822162033 -1.0896546909 0 3.4912984164 -3.0168580219 -1.0108222539 0 0.4869436525 -4.2720741521 1.5948962011 0 -2.6638583367 2.4794113515 -0.7068682688 0 -4.2598512144 -1.224352748 0.7407273186 0 -4.3585539385 2.506035007 -2.5336383613 0 -5.9695026246 -1.2069949135 -1.0770211718