Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization difenoconazole_RR CONF10 gas EM64L-G16RevC.01 5-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 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-2508557/Gau-26293.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508557/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF10/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF10 gas 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 1.7292 1.7279 1.4027 1.42 1.4002 1.4095 1.3613 1.3638 1.3367 1.4384 1.3418 1.3098 1.3081 1.3496 1.5396 1.521 1.5226 1.5179 1.0925 1.0874 1.0918 1.0968 1.0912 1.3924 1.3914 1.091 1.0904 1.0897 1.3856 1.382 1.0801 1.3839 1.0813 1.3869 1.0818 1.0784 1.0789 1.3873 1.3896 1.3846 1.0819 1.3852 1.0826 1.3855 1.0811 1.3856 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9221 109.1132 119.5229 120.9327 109.5683 129.2756 102.7035 102.5891 106.8356 107.6195 111.1668 109.6295 111.1307 110.3349 101.1125 112.7473 107.0243 113.8323 111.8186 109.8744 111.7578 107.5927 109.6119 110.262 109.2516 108.2918 103.1266 111.3743 108.8639 111.6209 113.4663 108.3284 123.2775 119.4244 117.1302 109.9488 112.0189 110.9489 108.0083 107.6332 108.1319 121.8644 116.4672 121.6445 122.3249 119.1289 118.5449 119.6251 120.429 119.9432 119.0776 120.0179 120.9015 117.3453 122.4392 120.1936 110.2232 123.2244 126.552 114.9122 121.7795 123.3043 117.0728 122.6758 120.2052 120.0212 119.6739 120.3042 119.6692 120.817 119.5138 119.7108 120.0421 120.2453 119.9816 119.8302 120.1873 119.8004 119.7919 120.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -15.621 -133.2896 105.7821 29.3815 -92.5473 146.5283 -6.7187 109.6207 -128.1446 24.3628 -95.4761 145.1452 -135.9036 45.7956 -147.3142 35.1544 175.5739 0.5228 -97.5477 23.632 141.1814 76.4248 -162.3954 -44.846 -0.6449 179.5671 -175.1596 5.0524 -0.2509 179.0374 0.4519 -179.7689 -0.1207 -179.3968 -67.3119 173.0687 54.1673 176.8452 57.2258 -61.6756 54.1371 -65.4823 175.6163 -168.1092 16.7409 -49.2527 135.5974 72.572 -102.5779 -32.1323 87.5367 -149.7237 89.0358 -151.2952 -28.5556 -145.7124 -26.0434 96.6962 -174.4272 65.4703 -55.4787 71.1366 -48.9659 -169.9149 -55.143 -175.2455 63.8054 2.8442 -175.3185 178.0977 -0.065 175.9149 -3.6566 0.4704 -179.1011 -178.2717 1.1269 -0.0148 179.3838 -0.7828 179.8402 178.7911 -0.5859 -178.6378 -0.297 1.9607 -179.6985 178.9362 0.6825 -1.6924 -179.9462 -177.5804 2.1047 0.0153 179.7004 177.9601 -2.0156 0.5035 -179.4721 -0.557 179.9244 179.7598 0.2412 -0.4786 179.8525 179.4973 -0.1715 -179.4726 0.5831 0.0451 -179.8993 179.9919 -0.0638 -0.3404 179.6039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2790.2597502730 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= 1.16D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.60D-07 NBFU= 709 Berny optimization. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00264 0.00299 0.00533 0.00792 0.01189 0.01572 0.01762 0.01873 0.02213 0.02235 0.02245 0.02256 0.02264 0.02272 0.02273 0.02278 0.02279 0.02282 0.02282 0.02286 0.02287 0.02290 0.02293 0.02302 0.02591 0.02611 0.02853 0.03397 0.03840 0.04147 0.04396 0.05020 0.05312 0.05415 0.05461 0.05678 0.05790 0.06095 0.06770 0.07589 0.08868 0.09331 0.10136 0.10790 0.11322 0.12823 0.14939 0.15213 0.15820 0.15914 0.15990 0.15998 0.15999 0.16000 0.16004 0.16007 0.16015 0.16048 0.16094 0.16310 0.19312 0.20080 0.21832 0.22034 0.22400 0.22898 0.23225 0.23431 0.23654 0.24421 0.24602 0.24822 0.24954 0.25017 0.25522 0.26692 0.28699 0.29719 0.30020 0.30526 0.32437 0.33070 0.33929 0.34054 0.34555 0.34623 0.34675 0.34718 0.34831 0.34907 0.35135 0.35722 0.35778 0.35804 0.35855 0.35865 0.35935 0.35968 0.36207 0.36320 0.37507 0.39011 0.40135 0.40472 0.40810 0.43566 0.43651 0.43894 0.44863 0.45394 0.47730 0.47847 0.48062 0.48225 0.48271 0.48445 0.48498 0.50026 0.51758 0.52763 0.54028 0.54970 0.59170 0.63864 0.74823 -2.81658799e-08 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 3.32526 3.32555 2.69595 2.72617 2.68712 2.70258 2.60556 2.61157 2.56986 2.74306 2.55547 2.49829 2.49600 2.57497 2.91923 2.88776 2.88570 2.87902 2.06338 2.05392 2.06151 2.07201 2.06059 2.64660 2.64270 2.06688 2.06338 2.06293 2.62905 2.62260 2.04259 2.62528 2.04338 2.63093 2.04518 2.03711 2.03969 2.63143 2.63582 2.62973 2.04622 2.63089 2.04600 2.63026 2.04525 2.62983 2.04535 1.89322 1.89186 2.08763 2.11060 1.91001 2.25643 1.78891 1.79269 1.85963 1.86943 1.94249 1.90559 1.94248 1.94091 1.76098 1.95470 1.85211 1.99181 1.95680 1.93598 1.95063 1.87862 1.91642 1.91581 1.88903 1.91331 1.79751 1.93007 1.88309 1.94612 1.98960 1.91340 2.15982 2.07310 2.04659 1.92038 1.93351 1.92531 1.89742 1.89239 1.89398 2.13290 2.02896 2.12098 2.13397 2.06284 2.08635 2.08557 2.10951 2.08792 2.07522 2.10793 2.09990 2.04116 2.13726 2.10390 1.92581 2.13922 2.21804 2.00726 2.12353 2.15236 2.03697 2.13962 2.10503 2.09193 2.07880 2.11246 2.08655 2.09897 2.09766 2.08411 2.10275 2.09631 2.08810 2.09935 2.09571 2.08639 2.08622 2.11058 -0.25479 -2.29249 1.86576 0.53274 -1.59269 2.57559 -0.16281 1.85065 -2.28337 0.48533 -1.59584 2.59485 -2.38707 0.79883 -2.58020 0.62108 3.04556 0.01229 -1.76743 0.33745 2.41925 1.24206 -2.93625 -0.85444 -0.01356 3.11289 -3.03505 0.09140 -0.00750 3.12460 0.00828 -3.11731 -0.00027 -3.13219 -1.16547 3.03466 0.94701 3.11056 1.02751 -1.06014 0.96046 -1.12260 3.07294 -2.95919 0.27701 -0.88767 2.34853 1.24115 -1.80583 -0.61033 1.45966 -2.64546 1.48883 -2.72436 -0.54630 -2.57461 -0.50462 1.67345 -3.07075 1.11386 -0.98364 1.22545 -0.87312 -2.97062 -1.00499 -3.10357 1.08212 0.05274 -3.05946 3.10105 -0.01115 3.06305 -0.07047 0.00994 -3.12358 -3.10044 0.02063 0.01342 3.13449 -0.01087 -3.13462 3.12255 -0.00120 -3.11227 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0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00003 -0.00001 0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00001 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0.00002 0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00000 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 3.32527 3.32557 2.69598 2.72622 2.68713 2.70261 2.60555 2.61159 2.56989 2.74307 2.55547 2.49829 2.49601 2.57499 2.91926 2.88776 2.88566 2.87901 2.06338 2.05393 2.06151 2.07202 2.06059 2.64662 2.64270 2.06689 2.06338 2.06293 2.62906 2.62261 2.04259 2.62529 2.04338 2.63094 2.04519 2.03711 2.03969 2.63143 2.63582 2.62974 2.04622 2.63090 2.04601 2.63027 2.04525 2.62984 2.04535 1.89319 1.89181 2.08759 2.11058 1.91001 2.25645 1.78890 1.79269 1.85961 1.86940 1.94250 1.90562 1.94246 1.94094 1.76093 1.95473 1.85210 1.99183 1.95684 1.93596 1.95065 1.87865 1.91639 1.91585 1.88901 1.91327 1.79746 1.93008 1.88308 1.94609 1.98971 1.91338 2.15985 2.07308 2.04658 1.92035 1.93355 1.92532 1.89740 1.89238 1.89398 2.13290 2.02895 2.12098 2.13398 2.06284 2.08634 2.08559 2.10950 2.08792 2.07523 2.10790 2.09991 2.04117 2.13728 2.10388 1.92581 2.13926 2.21800 2.00727 2.12353 2.15235 2.03704 2.13955 2.10504 2.09192 2.07880 2.11246 2.08656 2.09895 2.09767 2.08411 2.10276 2.09631 2.08810 2.09935 2.09572 2.08639 2.08622 2.11058 -0.25470 -2.29240 1.86582 0.53284 -1.59259 2.57572 -0.16307 1.85035 -2.28362 0.48566 -1.59545 2.59527 -2.38760 0.79826 -2.57957 0.62170 3.04545 0.01222 -1.76714 0.33781 2.41956 1.24229 -2.93594 -0.85419 -0.01351 3.11296 -3.03495 0.09152 -0.00743 3.12462 0.00828 -3.11734 -0.00031 -3.13219 -1.16533 3.03474 0.94712 3.11073 1.02761 -1.06001 0.96061 -1.12251 3.07305 -2.95917 0.27699 -0.88768 2.34849 1.24119 -1.80583 -0.61059 1.45937 -2.64573 1.48858 -2.72465 -0.54656 -2.57484 -0.50488 1.67321 -3.07072 1.11390 -0.98363 1.22553 -0.87304 -2.97058 -1.00498 -3.10354 1.08211 0.05269 -3.05951 3.10104 -0.01116 3.06309 -0.07042 0.00994 -3.12357 -3.10044 0.02064 0.01342 3.13449 -0.01085 -3.13461 3.12255 -0.00120 -3.11229 -0.01406 0.04957 -3.13539 3.10851 0.01273 -0.05084 3.13657 -3.08735 0.05158 -0.00419 3.13474 3.09122 -0.05396 0.01158 -3.13361 -0.00510 -3.14089 3.13921 0.00342 -0.00960 3.13926 3.13558 0.00126 -3.13362 0.00705 0.00219 -3.14033 3.14102 0.00035 -0.00783 3.13468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001508 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.408285e-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 1.7596 1.7598 1.4266 1.4426 1.422 1.4301 1.3788 1.382 1.3599 1.4516 1.3523 1.322 1.3208 1.3626 1.5448 1.5281 1.527 1.5235 1.0919 1.0869 1.0909 1.0965 1.0904 1.4005 1.3985 1.0937 1.0919 1.0917 1.3912 1.3878 1.0809 1.3892 1.0813 1.3922 1.0823 1.078 1.0794 1.3925 1.3948 1.3916 1.0828 1.3922 1.0827 1.3919 1.0823 1.3916 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4733 108.3958 119.6125 120.9287 109.4354 129.284 102.497 102.7138 106.5489 107.1103 111.2966 109.1824 111.2959 111.206 100.8968 111.9961 106.1183 114.1223 112.1163 110.9237 111.7627 107.6373 109.803 109.7679 108.2333 109.6245 102.9895 110.585 107.8934 111.5047 113.996 109.63 123.7486 118.7799 117.2612 110.0295 110.7819 110.3121 108.7141 108.4262 108.5171 122.2061 116.2507 121.5233 122.2673 118.1919 119.5392 119.4945 120.8662 119.6289 118.9015 120.7752 120.3153 116.9499 122.4562 120.5448 110.3408 122.5684 127.0843 115.0073 121.6692 123.3211 116.7098 122.5914 120.6096 119.8586 119.1063 121.0349 119.5506 120.2619 120.1872 119.4107 120.479 120.1095 119.6396 120.2836 120.0755 119.5416 119.5313 120.9271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -14.5985 -131.3499 106.9001 30.5237 -91.2543 147.5707 -9.3282 106.0342 -130.8273 27.8071 -91.4349 148.6737 -136.7691 45.7694 -147.8344 35.585 174.4975 0.7041 -101.2663 19.3345 138.6129 71.1647 -168.2345 -48.9561 -0.777 178.3553 -173.8954 5.2369 -0.4298 179.0264 0.4746 -178.6087 -0.0154 -179.4615 -66.7767 173.8732 54.2598 178.2221 58.872 -60.7414 55.0302 -64.32 176.0666 -169.5493 15.8715 -50.8597 134.5611 71.1128 -103.4664 -34.9691 83.6324 -151.5735 85.3039 -156.0946 -31.3005 -147.514 -28.9125 95.8815 -175.9412 63.8194 -56.3585 70.2133 -50.0261 -170.204 -57.5818 -177.8213 62.0008 3.0215 -175.2943 177.6769 -0.639 175.5001 -4.0375 0.5696 -178.9679 -177.642 1.182 0.7691 179.5931 -0.6226 -179.6004 178.9089 -0.0689 -178.3197 -0.8069 2.8416 -179.6456 178.1034 0.731 -2.9139 179.7136 -176.8936 2.9542 -0.241 179.6069 177.1147 -3.0893 0.664 -179.54 -0.2915 -179.9593 179.8636 0.1959 -0.55 179.8667 179.6538 0.0706 -179.5436 0.4038 0.1254 -179.9272 179.9668 0.0193 -0.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0546106116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.243990 0.000000 4.517126 10.344295 0.000000 2.938523 11.283640 2.250694 0.000000 4.991837 5.855295 6.317335 6.370463 0.000000 4.279586 9.297340 2.903634 3.675584 6.071439 0.000000 4.218780 8.393687 3.993474 4.497560 5.446497 1.336685 0.000000 6.199790 8.272583 4.217139 5.641870 6.540959 2.173720 2.241947 0.000000 3.146787 10.139898 1.402675 1.400173 5.679144 2.466006 3.325585 4.298108 0.000000 5.023555 11.385785 1.420008 2.297809 7.046326 4.266344 5.356583 5.609322 2.296897 0.000000 3.432152 10.308322 2.375980 2.404008 6.328311 1.438394 2.415023 3.575602 1.539611 3.476467 0.000000 4.309313 12.177470 2.273383 1.409513 7.399461 4.485689 5.524252 6.251575 2.289027 1.522629 3.291331 0.000000 2.733360 8.877418 2.412829 2.410287 4.160468 2.890233 3.185627 4.388880 1.521021 3.266833 2.512265 3.453820 0.000000 5.394408 11.022682 2.446903 3.127333 6.564684 5.238254 6.133597 6.389159 3.153679 1.517906 4.588256 2.547582 3.494433 0.000000 1.729203 8.819520 3.720058 2.976425 3.617132 3.668215 3.557623 5.242073 2.564486 4.418328 3.222641 4.248421 1.392441 4.535969 0.000000 3.996025 7.869889 2.737444 3.574478 3.651107 3.310396 3.494060 4.114153 2.515774 3.639936 3.438108 4.316052 1.391448 3.529945 2.375307 0.000000 2.654392 7.809400 4.831423 4.319255 2.345034 4.590107 4.156009 5.776426 3.837236 5.538950 4.447339 5.524907 2.425554 5.389727 1.385613 2.754547 0.000000 4.493477 6.715337 4.114616 4.754999 2.408749 4.312481 4.109949 4.772224 3.806080 4.931036 4.611105 5.575215 2.429500 4.561900 2.766331 1.381978 2.401881 0.000000 3.953963 6.679558 4.985164 5.050482 1.361337 4.857265 4.398335 5.563789 4.318381 5.748548 5.017682 6.084005 2.800300 5.398667 2.393919 2.386665 1.383893 1.386861 0.000000 5.541024 9.213985 3.102414 4.535598 6.675974 1.341788 2.188276 1.308121 3.255378 4.471408 2.512563 5.040654 3.718590 5.427634 4.724834 3.710363 5.535640 4.695462 5.518116 0.000000 5.453572 7.734140 4.587603 5.550368 5.765794 2.066955 1.309794 1.349635 4.254187 6.005121 3.447811 6.430353 4.050862 6.714417 4.572601 3.935847 4.959055 4.381861 4.866865 2.074199 0.000000 6.092550 4.493356 6.979540 7.354241 1.363780 6.447038 5.693818 6.468253 6.477903 7.839647 6.974598 8.351133 5.007310 7.394055 4.661000 4.255504 3.484033 2.924843 2.354328 6.856610 5.713028 0.000000 7.317068 3.986085 8.129867 8.548016 2.346599 7.781959 7.054857 7.676687 7.718056 8.893717 8.308044 9.473974 6.237413 8.279125 5.901553 5.395476 4.674160 4.017520 3.535489 8.112156 6.993083 1.387268 0.000000 6.260878 3.988565 6.852375 7.436807 2.416000 5.832597 4.939193 5.529148 6.383527 7.905914 6.606173 8.460913 5.043525 7.686430 4.849440 4.273739 3.886002 3.143280 2.874174 6.126004 4.728915 1.389574 2.407299 0.000000 8.488707 2.699084 9.041408 9.659293 3.621454 8.488308 7.690099 8.050032 8.717165 9.889721 9.189165 10.566327 7.288236 9.318638 7.052357 6.346595 5.875435 5.005169 4.708481 8.669622 7.411628 2.400797 1.384637 2.779124 0.000000 7.598127 2.699055 7.907739 8.688914 3.665016 6.744289 5.810108 6.033404 7.558097 9.006639 7.683320 9.664840 6.293909 8.790221 6.197884 5.420143 5.269827 4.329395 4.231964 6.843644 5.327009 2.398971 2.773171 1.385154 2.404822 0.000000 8.607089 1.727920 8.935746 9.716177 4.127561 8.026749 7.145921 7.311557 8.640811 9.933919 8.907851 10.646189 7.306512 9.542791 7.173277 6.350340 6.117614 5.126657 4.981812 8.098346 6.678757 2.765444 2.395538 2.399355 1.385536 1.385639 0.000000 6.026324 12.024021 2.029410 3.204803 7.998660 4.737157 5.942056 5.856562 3.159325 1.092539 4.057817 2.179130 4.240928 2.150637 5.451772 4.483167 6.572589 5.782746 6.709733 4.690346 6.460063 8.706856 9.741331 8.694776 10.667737 9.715781 10.649157 0.000000 2.768282 10.461598 3.318844 2.649346 6.279110 2.048647 2.496866 4.190574 2.170819 4.278423 1.087412 3.787412 2.800735 5.300405 3.016777 3.930553 4.218764 4.924950 5.033775 3.324421 3.736499 6.998188 8.359258 6.656600 9.282108 7.783866 9.023724 4.954252 0.000000 4.233160 11.261058 2.576432 2.669905 7.394940 2.077284 3.227923 3.976365 2.161199 3.461737 1.091761 3.168950 3.453092 4.808884 4.224937 4.327207 5.499569 5.581658 6.070579 2.768916 4.105799 8.033566 9.356273 7.638632 10.217773 8.670588 9.905280 3.793068 1.766246 0.000000 4.884812 12.934012 2.775073 2.077641 8.317708 4.638195 5.780203 6.411003 2.862507 2.179925 3.402510 1.096806 4.242944 3.450085 5.029980 5.141539 6.368265 6.455568 6.979162 5.129535 6.675487 9.225930 10.397217 9.225247 11.450550 10.394733 11.443322 2.377420 3.892085 2.928692 0.000000 4.587111 12.749106 3.213847 2.042523 7.700056 5.491558 6.448156 7.275127 3.160742 2.198233 4.265876 1.091162 4.057746 2.663759 4.654504 4.911592 5.845509 6.050840 6.451788 6.092951 7.395462 8.752672 9.800050 9.017618 10.963818 10.266879 11.169210 2.802155 4.621618 4.198470 1.773784 0.000000 6.129716 11.976893 3.374871 3.765506 7.448891 6.230842 7.173486 7.411519 4.073494 2.150434 5.476930 2.888753 4.501809 1.091011 5.437044 4.595356 6.284619 5.559238 6.336413 6.406013 7.777503 8.323299 9.136588 8.696650 10.200078 9.801785 10.497281 2.453082 6.154387 5.572839 3.678635 2.656042 0.000000 4.676911 10.569642 2.786934 2.908432 5.743119 5.248924 5.959484 6.531456 3.023689 2.175762 4.558202 2.752181 2.978481 1.090363 3.786550 3.111635 4.536118 3.979939 4.616601 5.648415 6.641716 6.690344 7.562994 7.115746 8.689978 8.298263 9.012480 3.070644 5.095742 4.977959 3.811241 2.719671 1.764861 0.000000 6.037712 10.437286 2.697212 3.952426 6.441198 5.348615 6.196336 6.135356 3.630172 2.162028 4.980422 3.482960 3.771519 1.089733 4.924213 3.393084 5.611508 4.311093 5.350978 5.313837 6.575053 7.106632 7.912339 7.355802 8.849806 8.348775 9.040707 2.522269 5.791831 5.252591 4.301145 3.731689 1.760147 1.765209 0.000000 4.866596 8.133137 2.343875 3.839047 4.524838 3.335587 3.783442 3.812658 2.692548 3.268232 3.590050 4.273898 2.136801 3.197501 3.358233 1.080106 3.834514 2.122037 3.359259 3.355527 3.996200 4.946677 5.996173 4.847032 6.817414 5.825928 6.736019 3.913870 4.326524 4.291804 5.021627 4.951986 4.268305 3.109960 2.813723 0.000000 2.773228 8.042895 5.806549 5.012918 2.563697 5.397461 4.831243 6.624919 4.708060 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10.394493 8.234204 2.498821 4.960498 0.000000 8.064710 2.863875 8.166128 9.097921 4.580259 6.757453 5.813776 5.737242 7.862613 9.388440 7.832367 10.072500 6.725414 9.311192 6.707577 5.882585 5.912720 4.950947 4.965946 6.694944 5.124313 3.392573 3.872865 2.151624 3.399821 1.082352 2.148919 10.001961 7.946587 8.771608 10.652004 10.797962 10.355202 8.887687 8.846252 6.210892 6.251822 4.543169 7.521186 4.421925 4.955518 2.482426 4.289362 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948609 0.0846613 0.0780627 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= 730 730 730 730 730 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 2760.3961508438 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 -0.0539079215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.3081189280 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 -0.0542229362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.3659983281 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 -0.0544329883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.0653723113 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 -0.0543893917 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.5820934889 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 -0.0543643969 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.8599533212 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 -0.0543620903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2766.0110773609 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 -0.0543678682 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.7777852492 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 -0.0543585707 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.4031838419 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 -0.0543371959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.2008656700 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 -0.0543244408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.1024542216 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 -0.0543170003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.9894694198 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 -0.0543088575 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.9213745129 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 -0.0543036980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.8625201101 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 -0.0543002183 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= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.72D-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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32661128610 -2044.56242302074 -0.235811734638 -2044.88362060021 -0.321197579471 -2044.91198063218 -0.028360031964 -2044.93532738807 -0.023346755895 -2044.93627329923 -0.000945911157 -2044.93643150860 -0.000158209368 -2044.93644148153 -0.000009972930 -2044.93644253722 -0.000001055690 -2044.93644281971 -0.000000282494 -2044.93644283690 -0.000000017184 -2044.93644283793 -0.000000001031 -2044.93644283831 -0.000000000384 -2044.93644283855 -0.000000000236 -2044.93644283866 -0.000000000116 -2044.93644283836 0.000000000300 -2044.93644284 16 2.039047934688e+03 -1.038911243735e+04 3.514922920166e+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. 1.70819814e+00 -7.57224538e-01 1.07569857e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0.007784316 0.003897093 -0.012166644 -0.012027938 0.005167537 0.006639825 -0.004070358 0.006266680 0.013973251 0.004848629 -0.001237006 -0.013869606 -0.001629901 -0.007355222 -0.009888169 0.011918167 -0.003960189 0.000374075 -0.006682805 0.001819727 -0.018170615 -0.007854885 0.004841709 0.012393312 -0.008959898 0.006641523 -0.003491819 0.007054805 -0.008182976 0.004030842 0.007725282 0.002636100 -0.004363989 0.011302160 -0.005753355 0.003973966 -0.000214537 -0.001611775 0.000885882 -0.002463997 -0.004570134 0.000387184 -0.003498664 -0.001103048 0.002848997 0.000207367 -0.000549281 0.005586621 -0.001658649 -0.001194901 -0.004596235 -0.002070606 -0.001857109 0.004650694 0.006611837 0.002555100 0.001431351 0.012176278 -0.004454510 0.011268601 -0.016285600 0.008189011 -0.000376368 -0.005550777 0.001540101 0.004174475 -0.001005154 -0.004568642 -0.002366158 0.003819474 0.004164991 -0.000443973 -0.003953128 -0.003959798 -0.000249624 0.001043195 0.005144228 0.001863275 0.005273332 -0.002094955 -0.002979632 -0.000330180 0.001116302 0.000201881 -0.000691384 -0.001501038 -0.000368482 0.000049041 -0.001959948 0.001028219 -0.000529525 0.001830402 -0.000046651 -0.000888023 -0.000268747 -0.000799920 0.001914877 -0.001162432 0.000039854 -0.000577696 0.001488760 -0.001520254 -0.000996138 0.001146605 0.001309732 0.001963301 0.000385760 0.000382898 -0.000813746 -0.000056477 0.000045632 -0.001270794 0.000170537 -0.000639404 0.000414580 -0.000939128 -0.000830515 -0.000493754 0.000129270 -0.000177228 0.001314047 -0.000593165 -0.000605602 0.000772971 -0.000965818 -0.000405125 -0.001137934 -0.000220459 0.000312093 -0.000537592 0.000988677 0.000553351 0.018170615 0.005108667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94126848842 -2044.94127201694 -0.000003528517 -2044.94127198746 0.000000029481 -2044.94127206261 -0.000000075157 -2044.94127206565 -0.000000003041 -2044.94127206629 -0.000000000638 -2044.94127206667 -0.000000000380 -2044.94127206716 -0.000000000486 -2044.94127206672 0.000000000439 -2044.94127207 9 2.038245982683e+03 -1.033772172619e+04 3.489726251544e+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) PT99218.700S Mon Jul 5 16:19:31 2021 1.70554934e+00 -7.92095551e-01 1.14652163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9412721 7.401E-9 7.402E-6 9.5506066,-1.5255673,-8.0250393,-1.2118845,9.8410358,-5.6201154 C01[X(C19H17Cl2N3O3)] 1.6791807 -1.3574624 0.4341357 -0.000000865 0.000000250 -0.000002496 0.000002887 -0.000001951 -0.000001304 -0.000000499 0.000017243 -0.000008376 0.000003457 -0.000004515 -0.000005984 0.000012629 0.000017923 -0.000014990 0.000015996 -0.000001649 -0.000009578 -0.000000512 0.000005824 -0.000022929 -0.000007886 0.000005308 0.000025147 0.000004368 0.000000773 0.000020053 0.000004294 -0.000012349 0.000008697 -0.000006433 -0.000000085 -0.000001269 -0.000002566 -0.000007847 -0.000005413 -0.000019685 -0.000007520 -0.000004786 -0.000003310 0.000000957 -0.000007270 0.000006269 0.000004122 -0.000011673 0.000007744 0.000001513 0.000000892 -0.000006987 -0.000003742 0.000014970 0.000001145 0.000002052 0.000007506 -0.000012105 -0.000006115 -0.000007576 0.000015562 -0.000011769 0.000016063 -0.000019066 0.000003246 -0.000003710 -0.000006526 -0.000016176 0.000006854 0.000000945 0.000000622 0.000003318 -0.000003119 0.000008823 -0.000000896 0.000008292 -0.000002728 -0.000004592 0.000011137 -0.000001042 -0.000003088 -0.000015745 0.000006226 0.000008130 -0.000001886 -0.000002844 -0.000000935 0.000001117 0.000000735 0.000002096 0.000001853 0.000000155 0.000002152 0.000002093 0.000003488 0.000003713 0.000003650 0.000002509 -0.000003127 0.000004490 -0.000001992 0.000000053 -0.000000334 -0.000002499 -0.000001414 -0.000001361 0.000000216 0.000000313 0.000000334 -0.000000244 -0.000000016 0.000001990 0.000002120 -0.000004138 -0.000000741 0.000000247 0.000000306 -0.000001932 0.000002148 0.000001041 0.000001338 -0.000000692 0.000002693 -0.000001674 -0.000000352 -0.000000584 0.000002177 -0.000000944 0.000001496 -0.000001362 -0.000001280 -0.000000621 0.000000828 0.000001832 0.000001277 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-CIBELES09 PAULAPLA Optimization difenoconazole_RR CONF10 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF10/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 1.7596 1.7598 1.4266 1.4426 1.422 1.4301 1.3788 1.382 1.3599 1.4516 1.3523 1.322 1.3208 1.3626 1.5448 1.5281 1.527 1.5235 1.0919 1.0869 1.0909 1.0965 1.0904 1.4005 1.3985 1.0937 1.0919 1.0917 1.3912 1.3878 1.0809 1.3892 1.0813 1.3922 1.0823 1.078 1.0794 1.3925 1.3948 1.3916 1.0828 1.3922 1.0827 1.3919 1.0823 1.3916 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4733 108.3958 119.6125 120.9287 109.4354 129.284 102.497 102.7138 106.5489 107.1103 111.2966 109.1824 111.2959 111.206 100.8968 111.9961 106.1183 114.1223 112.1163 110.9237 111.7627 107.6373 109.803 109.7679 108.2333 109.6245 102.9895 110.585 107.8934 111.5047 113.996 109.63 123.7486 118.7799 117.2612 110.0295 110.7819 110.3121 108.7141 108.4262 108.5171 122.2061 116.2507 121.5233 122.2673 118.1919 119.5392 119.4945 120.8662 119.6289 118.9015 120.7752 120.3153 116.9499 122.4562 120.5448 110.3408 122.5684 127.0843 115.0073 121.6692 123.3211 116.7098 122.5914 120.6096 119.8586 119.1063 121.0349 119.5506 120.2619 120.1872 119.4107 120.479 120.1095 119.6396 120.2836 120.0755 119.5416 119.5313 120.9271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -14.5985 -131.3499 106.9001 30.5237 -91.2543 147.5707 -9.3282 106.0342 -130.8273 27.8071 -91.4349 148.6737 -136.7691 45.7694 -147.8344 35.585 174.4975 0.7041 -101.2663 19.3345 138.6129 71.1647 -168.2345 -48.9561 -0.777 178.3553 -173.8954 5.2369 -0.4298 179.0264 0.4746 -178.6087 -0.0154 -179.4615 -66.7767 173.8732 54.2598 178.2221 58.872 -60.7414 55.0302 -64.32 176.0666 -169.5493 15.8715 -50.8597 134.5611 71.1128 -103.4664 -34.9691 83.6324 -151.5735 85.3039 -156.0946 -31.3005 -147.514 -28.9125 95.8815 -175.9412 63.8194 -56.3585 70.2133 -50.0261 -170.204 -57.5818 -177.8213 62.0008 3.0215 -175.2943 177.6769 -0.639 175.5001 -4.0375 0.5696 -178.9679 -177.642 1.182 0.7691 179.5931 -0.6226 -179.6004 178.9089 -0.0689 -178.3197 -0.8069 2.8416 -179.6456 178.1034 0.731 -2.9139 179.7136 -176.8936 2.9542 -0.241 179.6069 177.1147 -3.0893 0.664 -179.54 -0.2915 -179.9593 179.8636 0.1959 -0.55 179.8667 179.6538 0.0706 -179.5436 0.4038 0.1254 -179.9272 179.9668 0.0193 -0.449 179.6035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00236 0.00294 0.00298 0.00447 0.00606 0.00781 0.01005 0.01140 0.01456 0.01698 0.01753 0.01773 0.01790 0.01855 0.02039 0.02146 0.02280 0.02347 0.02423 0.02437 0.02626 0.02644 0.02712 0.02878 0.02935 0.03125 0.03464 0.03659 0.03676 0.04263 0.04354 0.04439 0.04487 0.04962 0.05136 0.05769 0.05807 0.05951 0.06529 0.07238 0.07967 0.08891 0.09199 0.09545 0.10444 0.10766 0.10896 0.11049 0.11374 0.11470 0.11500 0.11566 0.11630 0.11976 0.12220 0.12371 0.12390 0.13746 0.14891 0.15641 0.15987 0.16079 0.17427 0.17664 0.17799 0.18346 0.19258 0.19443 0.19602 0.20422 0.21353 0.21788 0.22067 0.22341 0.23311 0.24135 0.24739 0.24893 0.25314 0.25508 0.25828 0.27213 0.27685 0.28572 0.28748 0.30171 0.31540 0.31590 0.32462 0.33290 0.33467 0.33622 0.33744 0.33955 0.34073 0.34380 0.34605 0.35233 0.35853 0.35963 0.36113 0.36156 0.36199 0.36298 0.36531 0.36728 0.36940 0.37282 0.38187 0.38688 0.40434 0.41199 0.41315 0.43001 0.45019 0.45958 0.46242 0.46648 0.46856 0.48799 0.50965 0.51049 0.52168 0.52418 0.60023 Angle between quadratic step and forces= 78.20 degrees. 1 2 3 0.00895192 0.00005077 0.00000000 0.00001351 0.00000003 0.00000003 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 3.32526 3.32555 2.69595 2.72617 2.68712 2.70258 2.60556 2.61157 2.56986 2.74306 2.55547 2.49829 2.49600 2.57497 2.91923 2.88776 2.88570 2.87902 2.06338 2.05392 2.06151 2.07201 2.06059 2.64660 2.64270 2.06688 2.06338 2.06293 2.62905 2.62260 2.04259 2.62528 2.04338 2.63093 2.04518 2.03711 2.03969 2.63143 2.63582 2.62973 2.04622 2.63089 2.04600 2.63026 2.04525 2.62983 2.04535 1.89322 1.89186 2.08763 2.11060 1.91001 2.25643 1.78891 1.79269 1.85963 1.86943 1.94249 1.90559 1.94248 1.94091 1.76098 1.95470 1.85211 1.99181 1.95680 1.93598 1.95063 1.87862 1.91642 1.91581 1.88903 1.91331 1.79751 1.93007 1.88309 1.94612 1.98960 1.91340 2.15982 2.07310 2.04659 1.92038 1.93351 1.92531 1.89742 1.89239 1.89398 2.13290 2.02896 2.12098 2.13397 2.06284 2.08635 2.08557 2.10951 2.08792 2.07522 2.10793 2.09990 2.04116 2.13726 2.10390 1.92581 2.13922 2.21804 2.00726 2.12353 2.15236 2.03697 2.13962 2.10503 2.09193 2.07880 2.11246 2.08655 2.09897 2.09766 2.08411 2.10275 2.09631 2.08810 2.09935 2.09571 2.08639 2.08622 2.11058 -0.25479 -2.29249 1.86576 0.53274 -1.59269 2.57559 -0.16281 1.85065 -2.28337 0.48533 -1.59584 2.59485 -2.38707 0.79883 -2.58020 0.62108 3.04556 0.01229 -1.76743 0.33745 2.41925 1.24206 -2.93625 -0.85444 -0.01356 3.11289 -3.03505 0.09140 -0.00750 3.12460 0.00828 -3.11731 -0.00027 -3.13219 -1.16547 3.03466 0.94701 3.11056 1.02751 -1.06014 0.96046 -1.12260 3.07294 -2.95919 0.27701 -0.88767 2.34853 1.24115 -1.80583 -0.61033 1.45966 -2.64546 1.48883 -2.72436 -0.54630 -2.57461 -0.50462 1.67345 -3.07075 1.11386 -0.98364 1.22545 -0.87312 -2.97062 -1.00499 -3.10357 1.08212 0.05274 -3.05946 3.10105 -0.01115 3.06305 -0.07047 0.00994 -3.12358 -3.10044 0.02063 0.01342 3.13449 -0.01087 -3.13462 3.12255 -0.00120 -3.11227 -0.01408 0.04959 -3.13541 3.10849 0.01276 -0.05086 3.13659 -3.08738 0.05156 -0.00421 3.13473 3.09123 -0.05392 0.01159 -3.13356 -0.00509 -3.14088 3.13921 0.00342 -0.00960 3.13927 3.13555 0.00123 -3.13363 0.00705 0.00219 -3.14032 3.14101 0.00034 -0.00784 3.13467 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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4.167082 0.000000 7.514711 4.888530 8.492231 8.769544 2.557301 8.477442 7.911511 8.515292 8.064472 9.135778 8.829527 9.695407 6.557646 8.366480 6.141554 5.779828 4.871114 4.409413 3.824702 8.803262 7.945790 2.139723 1.082814 3.394325 2.159340 3.873172 3.393438 10.000082 8.851529 9.865414 10.636448 9.953618 9.131832 7.579078 8.034042 6.434929 4.902327 4.066154 9.404765 7.782214 0.000000 5.605972 4.879928 6.188200 6.779150 2.695197 4.939861 4.045471 4.673650 5.651486 7.362087 5.747071 7.859260 4.401078 7.315169 4.237177 3.776067 3.467352 2.886398 2.676176 5.241327 3.854901 2.154033 3.401766 1.082697 3.878227 2.150891 3.390075 8.117694 5.767781 6.775398 8.489782 8.526424 8.363065 6.768396 7.051248 4.388103 3.899888 2.952161 6.105098 3.528680 4.284735 0.000000 9.505023 2.864910 10.042368 10.680680 4.513061 9.663772 8.957343 9.154016 9.758726 10.853267 10.323818 11.579974 8.314294 10.176481 8.061798 7.347795 6.844817 5.984249 5.682342 9.752465 8.643784 3.393864 2.153085 3.877814 1.082297 3.399973 2.149436 11.600037 10.417296 11.344740 12.448080 11.975029 11.004287 9.537881 9.666333 7.809328 6.933566 5.350466 10.394493 8.234204 2.498821 4.960498 0.000000 8.064710 2.863875 8.166128 9.097921 4.580259 6.757453 5.813776 5.737242 7.862613 9.388440 7.832367 10.072500 6.725414 9.311192 6.707577 5.882585 5.912720 4.950947 4.965946 6.694944 5.124313 3.392573 3.872865 2.151624 3.399821 1.082352 2.148919 10.001961 7.946587 8.771608 10.652004 10.797962 10.355202 8.887687 8.846252 6.210892 6.251822 4.543169 7.521186 4.421925 4.955518 2.482426 4.289362 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948609 0.0846613 0.0780627 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= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.72D-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= 723 722 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94127206696 -2044.94127207 1 2.038245982135e+03 -1.033772173158e+04 3.489726257489e+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 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= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.53% of shell-pairs survive, threshold= 0.20 IRatSp=74. 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= 3.50D+02 8.79D+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= 7.44D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.51D-01 7.14D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.53D-03 3.78D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.24D-05 2.51D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.19D-08 1.00D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.15D-11 3.77D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.09D-14 2.10D-08. 1 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 6.52D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 855 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.195 -18.714 239.318 -11.611 9.305 218.958 489.414 -23.606 384.874 -31.349 35.217 366.234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88940.300S Mon Jul 5 17:52:13 2021 1.70554979e+00 -7.92098204e-01 1.14652160e+00 3.66194986e+02 -1.87137086e+01 2.39318383e+02 -1.16105271e+01 9.30455837e+00 2.18957938e+02 -4.0509 -2.4764 -1.5985 -0.0016 -0.0016 0.0004 5.5030 17.8057 30.5891 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 5-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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF10/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF10 gas 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 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2.769104 0.000000 4.538982 6.800010 4.127006 4.786137 2.428939 4.365527 4.251170 4.777857 3.817191 4.973817 4.645880 5.634012 2.440084 4.596092 2.781823 1.387823 2.415407 0.000000 3.988568 6.751301 5.007464 5.088419 1.378805 4.907368 4.527288 5.570655 4.331939 5.802010 5.051305 6.158186 2.807555 5.437944 2.401803 2.394162 1.389237 1.392230 0.000000 5.567849 9.321220 3.057242 4.541666 6.680873 1.352296 2.214022 1.320826 3.237564 4.445473 2.534065 5.004571 3.705679 5.401880 4.720733 3.684353 5.533278 4.671057 5.501227 0.000000 5.506159 7.929298 4.628661 5.616471 5.880482 2.091701 1.322039 1.362618 4.300176 6.069046 3.483931 6.469026 4.127448 6.797271 4.638692 4.034412 5.041256 4.486724 4.960072 2.096069 0.000000 6.155723 4.528170 7.027345 7.426820 1.381983 6.539582 5.860116 6.509355 6.527166 7.917000 7.051809 8.451687 5.052056 7.457840 4.703514 4.296487 3.519710 2.957034 2.386232 6.879039 5.847491 0.000000 7.375111 4.023210 8.182639 8.617310 2.361957 7.883985 7.231558 7.734389 7.769727 8.973878 8.389366 9.576858 6.283752 8.346405 5.941923 5.442620 4.705659 4.057892 3.569365 8.145761 7.144277 1.392492 0.000000 6.332714 4.025224 6.908002 7.524346 2.435568 5.936815 5.108920 5.580361 6.445200 7.990599 6.698704 8.563549 5.101211 7.759114 4.901643 4.326118 3.928734 3.180975 2.906664 6.165166 4.869541 1.394817 2.421261 0.000000 8.558052 2.729400 9.107630 9.744160 3.644312 8.609286 7.880003 8.129177 8.784868 9.982378 9.289730 10.678872 7.350282 9.400065 7.105307 6.409574 5.917264 5.057925 4.751205 8.725913 7.580488 2.409371 1.391594 2.795546 0.000000 7.677999 2.729075 7.977088 8.789522 3.691163 6.867343 5.989255 6.110645 7.634876 9.103616 7.793908 9.776660 6.365621 8.877375 6.259938 5.488228 5.319610 4.380623 4.273340 6.908633 5.486034 2.408151 2.790543 1.392207 2.421778 0.000000 8.679825 1.759807 9.004855 9.809574 4.148100 8.152324 7.331179 7.396947 8.714408 10.029633 9.016293 10.757751 7.373944 9.628717 7.229397 6.417163 6.160704 5.178471 5.021361 8.165397 6.846492 2.768375 2.403363 2.406498 1.391871 1.391646 0.000000 6.120897 12.126434 2.036671 3.232505 8.049361 4.740465 5.998084 5.839233 3.187121 1.091895 4.067315 2.186228 4.277126 2.168293 5.507863 4.499383 6.625912 5.805844 6.746559 4.646184 6.494167 8.762300 9.801187 8.754650 10.738154 9.786731 10.720485 0.000000 2.779499 10.600275 3.334286 2.663114 6.323673 2.060200 2.510575 4.225790 2.168741 4.294782 1.086890 3.782284 2.808893 5.299823 3.027600 3.947822 4.243393 4.949903 5.057580 3.353445 3.764825 7.069079 8.431568 6.744808 9.373808 7.889432 9.124670 4.969436 0.000000 4.263651 11.411033 2.568899 2.656171 7.441386 2.090471 3.249899 4.024826 2.151981 3.437516 1.090904 3.100644 3.463621 4.781491 4.243842 4.341356 5.528773 5.604646 6.095633 2.811853 4.143221 8.105472 9.431333 7.730632 10.315052 8.783938 10.014936 3.771081 1.779843 0.000000 4.955576 13.019765 2.752161 2.085713 8.365310 4.553002 5.736930 6.331354 2.840959 2.182118 3.318385 1.096459 4.248654 3.475402 5.065773 5.137022 6.410639 6.467621 7.007144 5.028818 6.622513 9.277304 10.455591 9.270580 11.515096 10.447249 11.500284 2.394416 3.827254 2.790097 0.000000 4.713991 12.932046 3.242413 2.047583 7.838283 5.499197 6.520862 7.283509 3.192307 2.207985 4.251786 1.090420 4.134170 2.698700 4.765053 4.986074 5.970699 6.151231 6.570564 6.065262 7.455346 8.898748 9.949971 9.160418 11.121365 10.417448 11.322015 2.809632 4.613916 4.121396 1.787330 0.000000 6.186110 12.097228 3.396082 3.737652 7.495729 6.260256 7.272433 7.433127 4.080838 2.158430 5.481308 2.896591 4.520865 1.093745 5.469116 4.616853 6.319894 5.592308 6.371987 6.388744 7.861498 8.383637 9.199492 8.767581 10.278121 9.888125 10.581590 2.491524 6.148832 5.542845 3.726316 2.673570 0.000000 4.703058 10.678853 2.763168 2.845152 5.785075 5.238610 6.028527 6.510990 2.980012 2.166518 4.518594 2.753680 2.957581 1.091896 3.789129 3.104760 4.553370 3.999012 4.640433 5.584522 6.692230 6.745326 7.626224 7.172552 8.765782 8.369444 9.086868 3.075250 5.046929 4.906697 3.815624 2.769889 1.776192 0.000000 6.099073 10.551415 2.699492 3.939405 6.482302 5.384414 6.308704 6.150945 3.635751 2.160433 4.994292 3.490841 3.790097 1.091656 4.955765 3.408989 5.644087 4.336257 5.380230 5.287134 6.666617 7.158642 7.970306 7.417805 8.923363 8.427290 9.119523 2.522510 5.797184 5.236678 4.312143 3.763212 1.772792 1.772304 0.000000 4.902600 8.260150 2.315546 3.830834 4.560371 3.371131 3.905181 3.822115 2.674116 3.266917 3.599803 4.274597 2.133592 3.198600 3.366710 1.080890 3.849939 2.138577 3.374695 3.316662 4.095095 5.000471 6.061385 4.913070 6.902324 5.913224 6.826228 3.895537 4.327493 4.284677 4.978708 4.983114 4.274358 3.085465 2.816551 0.000000 2.800862 8.098172 5.850816 5.070606 2.565608 5.448081 4.932900 6.641967 4.736101 6.530559 5.238409 6.374898 3.416989 6.352719 2.156001 3.850333 1.081309 3.391042 2.141150 6.434308 5.750055 3.754181 4.825499 4.266499 6.055214 5.620887 6.378783 7.576272 4.810571 6.272849 7.150080 6.646082 7.176723 5.414887 6.632822 4.931136 0.000000 5.620795 6.120080 4.726387 5.697844 2.688762 5.024733 4.901098 5.005262 4.671246 5.545895 5.479165 6.404246 3.418813 5.043601 3.864045 2.152766 3.396113 1.082265 2.151907 5.074724 4.866410 2.775806 3.648941 2.973979 4.478222 3.940695 4.587715 6.263335 5.882903 6.385102 7.233367 6.925391 6.005241 4.568160 4.560337 2.474508 4.283393 0.000000 6.100889 10.034991 2.729593 4.523158 7.344659 2.135465 3.238471 2.150293 3.338309 3.956957 2.861252 4.668847 4.083305 5.005429 5.268708 4.024872 6.180393 5.149337 6.119835 1.077990 3.154048 7.587760 8.802823 6.963159 9.401318 7.700325 8.894670 3.929432 3.850877 2.814225 4.603467 5.737530 5.907352 5.391914 4.854753 3.420474 7.136788 5.491603 0.000000 6.073361 7.265393 5.641611 6.553462 5.886201 3.132260 2.100272 2.153509 5.255032 7.078554 4.469576 7.478913 4.882715 7.713789 5.199205 4.690197 5.355365 4.858946 5.181504 3.137375 1.079358 5.652719 6.895065 4.508303 7.179543 4.929524 6.311104 7.532817 4.606292 5.168058 7.666501 8.437900 8.793324 7.540307 7.536036 4.841409 5.944691 5.133526 4.167082 0.000000 7.514711 4.888530 8.492231 8.769544 2.557301 8.477442 7.911511 8.515292 8.064472 9.135778 8.829527 9.695407 6.557646 8.366480 6.141554 5.779828 4.871114 4.409413 3.824702 8.803262 7.945790 2.139723 1.082814 3.394325 2.159340 3.873172 3.393438 10.000082 8.851529 9.865414 10.636448 9.953618 9.131832 7.579078 8.034042 6.434929 4.902327 4.066154 9.404765 7.782214 0.000000 5.605972 4.879928 6.188200 6.779150 2.695197 4.939861 4.045471 4.673650 5.651486 7.362087 5.747071 7.859260 4.401078 7.315169 4.237177 3.776067 3.467352 2.886398 2.676176 5.241327 3.854901 2.154033 3.401766 1.082697 3.878227 2.150891 3.390075 8.117694 5.767781 6.775398 8.489782 8.526424 8.363065 6.768396 7.051248 4.388103 3.899888 2.952161 6.105098 3.528680 4.284735 0.000000 9.505023 2.864910 10.042368 10.680680 4.513061 9.663772 8.957343 9.154016 9.758726 10.853267 10.323818 11.579974 8.314294 10.176481 8.061798 7.347795 6.844817 5.984249 5.682342 9.752465 8.643784 3.393864 2.153085 3.877814 1.082297 3.399973 2.149436 11.600037 10.417296 11.344740 12.448080 11.975029 11.004287 9.537881 9.666333 7.809328 6.933566 5.350466 10.394493 8.234204 2.498821 4.960498 0.000000 8.064710 2.863875 8.166128 9.097921 4.580259 6.757453 5.813776 5.737242 7.862613 9.388440 7.832367 10.072500 6.725414 9.311192 6.707577 5.882585 5.912720 4.950947 4.965946 6.694944 5.124313 3.392573 3.872865 2.151624 3.399821 1.082352 2.148919 10.001961 7.946587 8.771608 10.652004 10.797962 10.355202 8.887687 8.846252 6.210892 6.251822 4.543169 7.521186 4.421925 4.955518 2.482426 4.289362 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948609 0.0846613 0.0780627 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= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.72D-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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94127206686 -2044.94127206685 0.000000000018 -2044.94127207 2 2.038245982446e+03 -1.033772173477e+04 3.489726260364e+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. PT928.800S Mon Jul 5 17:53:12 2021 GINC-CIBELES09 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9412721 RMSD=6.800e-09 Dipole=1.6791809,-1.3574631,0.434135 Quadrupole=9.5506054,-1.525565,-8.0250404,-1.2118801,9.8410348,-5.6201171 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4506721962 -0.0382260904 -2.9933234867 0 -6.9842702975 0.6821815999 1.1992775107 0 3.3964585013 -0.4575469235 1.4821822523 0 4.1872622654 -0.7595006343 -0.6382785449 0 -2.148413073 -1.4073878635 -1.4744107501 0 2.3464393092 2.1538835213 0.7282788348 0 1.2987284982 2.7179213553 0.0698572769 0 1.0309377153 2.9183799492 2.3094275483 0 3.1778039038 -0.1027355054 0.1177806794 0 4.3009439744 -1.580669557 1.5231299973 0 3.3751191968 1.4254895386 0.0083441003 0 5.1359523211 -1.3246756273 0.2704950856 0 1.7810513029 -0.5143408428 -0.3457472665 0 3.5590824785 -2.9113377869 1.5157008304 0 1.3650414488 -0.4856208705 -1.682746701 0 0.8197024128 -0.8364167027 0.6174525763 0 0.0534714104 -0.7782193432 -2.0428936909 0 -0.4947000369 -1.1305399433 0.2829540985 0 -0.8730802789 -1.091455748 -1.056301274 0 2.1588656033 2.2772518445 2.0618084094 0 0.5452667984 3.1642189697 1.0602624119 0 -3.2366974261 -0.8901655329 -0.7976563797 0 -4.3795423805 -1.6843358215 -0.7503906803 0 -3.2382822935 0.3903251446 -0.2446130796 0 -5.5342285102 -1.2012841156 -0.1421999768 0 -4.3905126858 0.8706121138 0.3717725524 0 -5.5296438178 0.0725759846 0.4186606877 0 4.8860223991 -1.4655085766 2.437819333 0 3.3250502103 1.7288848271 -1.0341406485 0 4.3565990493 1.672933034 0.4152100643 0 5.9498471648 -0.6169240665 0.4676897877 0 5.5394599999 -2.2290377434 -0.185932438 0 4.269151103 -3.736692297 1.6199655918 0 3.0055260584 -3.0410834861 0.5835107452 0 2.8532056337 -2.956314696 2.3472215803 0 1.1203857106 -0.8463394978 1.6556306172 0 -0.2578437929 -0.7464704338 -3.0779321748 0 -1.2206422158 -1.3704672997 1.0489435854 0 2.8521913007 1.878690934 2.784657456 0 -0.3789035271 3.6906390425 0.8764018369 0 -4.3531572029 -2.6721885825 -1.193037633 0 -2.3487834269 1.0058450371 -0.2910907041 0 -6.4279292453 -1.8102324192 -0.0992090954 0 -4.404234901 1.8616302152 0.8067209398 Gaussian 16 5-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 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF10/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF10 gas 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 2764.8625201101 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 -0.0543002183 0.000000 10.349639 0.000000 4.593527 10.446940 0.000000 3.013672 11.413071 2.283178 0.000000 5.033218 5.907658 6.355253 6.423368 0.000000 4.320478 9.457795 2.913843 3.707279 6.143142 0.000000 4.278598 8.603947 4.059400 4.575756 5.593364 1.359910 0.000000 6.235089 8.395033 4.204391 5.672580 6.567950 2.194318 2.264414 0.000000 3.195599 10.249560 1.426637 1.421961 5.710147 2.481170 3.389591 4.305751 0.000000 5.118690 11.514401 1.442628 2.314936 7.114034 4.289378 5.440881 5.617175 2.328248 0.000000 3.465123 10.454080 2.391334 2.419066 6.382254 1.451567 2.446541 3.608170 1.544792 3.491235 0.000000 4.417940 12.320305 2.290401 1.430142 7.490896 4.482334 5.577377 6.245952 2.313181 1.527045 3.276075 0.000000 2.772136 8.980514 2.440101 2.436294 4.184747 2.931317 3.294371 4.404111 1.528134 3.313551 2.535621 3.505960 0.000000 5.460279 11.143419 2.459402 3.108800 6.616505 5.267542 6.236042 6.403681 3.160348 1.523513 4.595001 2.560186 3.517382 0.000000 1.759650 8.909592 3.760880 3.021730 3.638327 3.707178 3.652219 5.257024 2.583526 4.482890 3.248468 4.328849 1.400520 4.574711 0.000000 4.041643 7.971615 2.744262 3.594890 3.675814 3.359331 3.628036 4.123821 2.519643 3.673310 3.466610 4.357613 1.398456 3.551950 2.389847 0.000000 2.682812 7.885065 4.868732 4.365950 2.359517 4.640509 4.270525 5.793357 3.858270 5.603702 4.482996 5.610882 2.436077 5.431675 1.391235 2.769104 0.000000 4.538982 6.800010 4.127006 4.786137 2.428939 4.365527 4.251170 4.777857 3.817191 4.973817 4.645880 5.634012 2.440084 4.596092 2.781823 1.387823 2.415407 0.000000 3.988568 6.751301 5.007464 5.088419 1.378805 4.907368 4.527288 5.570655 4.331939 5.802010 5.051305 6.158186 2.807555 5.437944 2.401803 2.394162 1.389237 1.392230 0.000000 5.567849 9.321220 3.057242 4.541666 6.680873 1.352296 2.214022 1.320826 3.237564 4.445473 2.534065 5.004571 3.705679 5.401880 4.720733 3.684353 5.533278 4.671057 5.501227 0.000000 5.506159 7.929298 4.628661 5.616471 5.880482 2.091701 1.322039 1.362618 4.300176 6.069046 3.483931 6.469026 4.127448 6.797271 4.638692 4.034412 5.041256 4.486724 4.960072 2.096069 0.000000 6.155723 4.528170 7.027345 7.426820 1.381983 6.539582 5.860116 6.509355 6.527166 7.917000 7.051809 8.451687 5.052056 7.457840 4.703514 4.296487 3.519710 2.957034 2.386232 6.879039 5.847491 0.000000 7.375111 4.023210 8.182639 8.617310 2.361957 7.883985 7.231558 7.734389 7.769727 8.973878 8.389366 9.576858 6.283752 8.346405 5.941923 5.442620 4.705659 4.057892 3.569365 8.145761 7.144277 1.392492 0.000000 6.332714 4.025224 6.908002 7.524346 2.435568 5.936815 5.108920 5.580361 6.445200 7.990599 6.698704 8.563549 5.101211 7.759114 4.901643 4.326118 3.928734 3.180975 2.906664 6.165166 4.869541 1.394817 2.421261 0.000000 8.558052 2.729400 9.107630 9.744160 3.644312 8.609286 7.880003 8.129177 8.784868 9.982378 9.289730 10.678872 7.350282 9.400065 7.105307 6.409574 5.917264 5.057925 4.751205 8.725913 7.580488 2.409371 1.391594 2.795546 0.000000 7.677999 2.729075 7.977088 8.789522 3.691163 6.867343 5.989255 6.110645 7.634876 9.103616 7.793908 9.776660 6.365621 8.877375 6.259938 5.488228 5.319610 4.380623 4.273340 6.908633 5.486034 2.408151 2.790543 1.392207 2.421778 0.000000 8.679825 1.759807 9.004855 9.809574 4.148100 8.152324 7.331179 7.396947 8.714408 10.029633 9.016293 10.757751 7.373944 9.628717 7.229397 6.417163 6.160704 5.178471 5.021361 8.165397 6.846492 2.768375 2.403363 2.406498 1.391871 1.391646 0.000000 6.120897 12.126434 2.036671 3.232505 8.049361 4.740465 5.998084 5.839233 3.187121 1.091895 4.067315 2.186228 4.277126 2.168293 5.507863 4.499383 6.625912 5.805844 6.746559 4.646184 6.494167 8.762300 9.801187 8.754650 10.738154 9.786731 10.720485 0.000000 2.779499 10.600275 3.334286 2.663114 6.323673 2.060200 2.510575 4.225790 2.168741 4.294782 1.086890 3.782284 2.808893 5.299823 3.027600 3.947822 4.243393 4.949903 5.057580 3.353445 3.764825 7.069079 8.431568 6.744808 9.373808 7.889432 9.124670 4.969436 0.000000 4.263651 11.411033 2.568899 2.656171 7.441386 2.090471 3.249899 4.024826 2.151981 3.437516 1.090904 3.100644 3.463621 4.781491 4.243842 4.341356 5.528773 5.604646 6.095633 2.811853 4.143221 8.105472 9.431333 7.730632 10.315052 8.783938 10.014936 3.771081 1.779843 0.000000 4.955576 13.019765 2.752161 2.085713 8.365310 4.553002 5.736930 6.331354 2.840959 2.182118 3.318385 1.096459 4.248654 3.475402 5.065773 5.137022 6.410639 6.467621 7.007144 5.028818 6.622513 9.277304 10.455591 9.270580 11.515096 10.447249 11.500284 2.394416 3.827254 2.790097 0.000000 4.713991 12.932046 3.242413 2.047583 7.838283 5.499197 6.520862 7.283509 3.192307 2.207985 4.251786 1.090420 4.134170 2.698700 4.765053 4.986074 5.970699 6.151231 6.570564 6.065262 7.455346 8.898748 9.949971 9.160418 11.121365 10.417448 11.322015 2.809632 4.613916 4.121396 1.787330 0.000000 6.186110 12.097228 3.396082 3.737652 7.495729 6.260256 7.272433 7.433127 4.080838 2.158430 5.481308 2.896591 4.520865 1.093745 5.469116 4.616853 6.319894 5.592308 6.371987 6.388744 7.861498 8.383637 9.199492 8.767581 10.278121 9.888125 10.581590 2.491524 6.148832 5.542845 3.726316 2.673570 0.000000 4.703058 10.678853 2.763168 2.845152 5.785075 5.238610 6.028527 6.510990 2.980012 2.166518 4.518594 2.753680 2.957581 1.091896 3.789129 3.104760 4.553370 3.999012 4.640433 5.584522 6.692230 6.745326 7.626224 7.172552 8.765782 8.369444 9.086868 3.075250 5.046929 4.906697 3.815624 2.769889 1.776192 0.000000 6.099073 10.551415 2.699492 3.939405 6.482302 5.384414 6.308704 6.150945 3.635751 2.160433 4.994292 3.490841 3.790097 1.091656 4.955765 3.408989 5.644087 4.336257 5.380230 5.287134 6.666617 7.158642 7.970306 7.417805 8.923363 8.427290 9.119523 2.522510 5.797184 5.236678 4.312143 3.763212 1.772792 1.772304 0.000000 4.902600 8.260150 2.315546 3.830834 4.560371 3.371131 3.905181 3.822115 2.674116 3.266917 3.599803 4.274597 2.133592 3.198600 3.366710 1.080890 3.849939 2.138577 3.374695 3.316662 4.095095 5.000471 6.061385 4.913070 6.902324 5.913224 6.826228 3.895537 4.327493 4.284677 4.978708 4.983114 4.274358 3.085465 2.816551 0.000000 2.800862 8.098172 5.850816 5.070606 2.565608 5.448081 4.932900 6.641967 4.736101 6.530559 5.238409 6.374898 3.416989 6.352719 2.156001 3.850333 1.081309 3.391042 2.141150 6.434308 5.750055 3.754181 4.825499 4.266499 6.055214 5.620887 6.378783 7.576272 4.810571 6.272849 7.150080 6.646082 7.176723 5.414887 6.632822 4.931136 0.000000 5.620795 6.120080 4.726387 5.697844 2.688762 5.024733 4.901098 5.005262 4.671246 5.545895 5.479165 6.404246 3.418813 5.043601 3.864045 2.152766 3.396113 1.082265 2.151907 5.074724 4.866410 2.775806 3.648941 2.973979 4.478222 3.940695 4.587715 6.263335 5.882903 6.385102 7.233367 6.925391 6.005241 4.568160 4.560337 2.474508 4.283393 0.000000 6.100889 10.034991 2.729593 4.523158 7.344659 2.135465 3.238471 2.150293 3.338309 3.956957 2.861252 4.668847 4.083305 5.005429 5.268708 4.024872 6.180393 5.149337 6.119835 1.077990 3.154048 7.587760 8.802823 6.963159 9.401318 7.700325 8.894670 3.929432 3.850877 2.814225 4.603467 5.737530 5.907352 5.391914 4.854753 3.420474 7.136788 5.491603 0.000000 6.073361 7.265393 5.641611 6.553462 5.886201 3.132260 2.100272 2.153509 5.255032 7.078554 4.469576 7.478913 4.882715 7.713789 5.199205 4.690197 5.355365 4.858946 5.181504 3.137375 1.079358 5.652719 6.895065 4.508303 7.179543 4.929524 6.311104 7.532817 4.606292 5.168058 7.666501 8.437900 8.793324 7.540307 7.536036 4.841409 5.944691 5.133526 4.167082 0.000000 7.514711 4.888530 8.492231 8.769544 2.557301 8.477442 7.911511 8.515292 8.064472 9.135778 8.829527 9.695407 6.557646 8.366480 6.141554 5.779828 4.871114 4.409413 3.824702 8.803262 7.945790 2.139723 1.082814 3.394325 2.159340 3.873172 3.393438 10.000082 8.851529 9.865414 10.636448 9.953618 9.131832 7.579078 8.034042 6.434929 4.902327 4.066154 9.404765 7.782214 0.000000 5.605972 4.879928 6.188200 6.779150 2.695197 4.939861 4.045471 4.673650 5.651486 7.362087 5.747071 7.859260 4.401078 7.315169 4.237177 3.776067 3.467352 2.886398 2.676176 5.241327 3.854901 2.154033 3.401766 1.082697 3.878227 2.150891 3.390075 8.117694 5.767781 6.775398 8.489782 8.526424 8.363065 6.768396 7.051248 4.388103 3.899888 2.952161 6.105098 3.528680 4.284735 0.000000 9.505023 2.864910 10.042368 10.680680 4.513061 9.663772 8.957343 9.154016 9.758726 10.853267 10.323818 11.579974 8.314294 10.176481 8.061798 7.347795 6.844817 5.984249 5.682342 9.752465 8.643784 3.393864 2.153085 3.877814 1.082297 3.399973 2.149436 11.600037 10.417296 11.344740 12.448080 11.975029 11.004287 9.537881 9.666333 7.809328 6.933566 5.350466 10.394493 8.234204 2.498821 4.960498 0.000000 8.064710 2.863875 8.166128 9.097921 4.580259 6.757453 5.813776 5.737242 7.862613 9.388440 7.832367 10.072500 6.725414 9.311192 6.707577 5.882585 5.912720 4.950947 4.965946 6.694944 5.124313 3.392573 3.872865 2.151624 3.399821 1.082352 2.148919 10.001961 7.946587 8.771608 10.652004 10.797962 10.355202 8.887687 8.846252 6.210892 6.251822 4.543169 7.521186 4.421925 4.955518 2.482426 4.289362 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948609 0.0846613 0.0780627 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= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.72D-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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94127206686 -2044.94127206696 -0.000000000104 -2044.94127207 2 2.038245982446e+03 -1.033772173477e+04 3.489726260364e+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 4.5461 272.72 0.0161 0.000 101 109 0.10276 104 107 -0.11203 105 106 0.66949 -2044.77420501 2 Singlet-A 4.7935 258.65 0.2586 0.000 105 107 0.67654 3 Singlet-A 4.9222 251.89 0.0180 0.000 101 107 0.15276 101 109 0.12842 103 106 0.13645 103 107 0.10267 104 107 0.16271 105 107 -0.10458 105 108 0.59789 4 Singlet-A 5.2443 236.42 0.0104 0.000 103 106 -0.32294 103 107 -0.12512 104 106 0.39540 104 107 -0.27377 105 108 0.28780 105 109 0.12224 5 Singlet-A 5.3375 232.29 0.0203 0.000 103 107 -0.10168 104 107 0.33436 104 108 0.12321 105 109 0.56126 105 110 0.10094 6 Singlet-A 5.4501 227.49 0.1687 0.000 102 106 0.14089 103 106 0.23844 103 108 -0.14669 104 106 0.48966 104 107 0.18475 104 108 0.14872 105 109 -0.23315 7 Singlet-A 5.5388 223.85 0.0161 0.000 102 106 0.51661 102 107 0.11194 102 108 -0.15377 103 106 0.20857 104 108 -0.20607 105 109 0.12273 105 110 -0.23543 8 Singlet-A 5.5542 223.23 0.0287 0.000 102 106 0.20362 102 107 0.11181 104 108 -0.12248 105 110 0.58767 105 111 -0.18128 9 Singlet-A 5.5934 221.66 0.0080 0.000 102 106 0.10411 105 111 0.28090 105 112 0.56878 105 114 -0.10731 10 Singlet-A 5.6151 220.81 0.0058 0.000 102 107 0.54733 102 108 0.10447 102 109 -0.12460 103 106 -0.18777 103 107 0.25748 104 107 0.16520 105 112 -0.11887 PT38306.100S Mon Jul 5 18:33:08 2021 GINC-CIBELES09 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9412721 RMSD=6.810e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4506721962 -0.0382260904 -2.9933234867 0 -6.9842702975 0.6821815999 1.1992775107 0 3.3964585013 -0.4575469235 1.4821822523 0 4.1872622654 -0.7595006343 -0.6382785449 0 -2.148413073 -1.4073878635 -1.4744107501 0 2.3464393092 2.1538835213 0.7282788348 0 1.2987284982 2.7179213553 0.0698572769 0 1.0309377153 2.9183799492 2.3094275483 0 3.1778039038 -0.1027355054 0.1177806794 0 4.3009439744 -1.580669557 1.5231299973 0 3.3751191968 1.4254895386 0.0083441003 0 5.1359523211 -1.3246756273 0.2704950856 0 1.7810513029 -0.5143408428 -0.3457472665 0 3.5590824785 -2.9113377869 1.5157008304 0 1.3650414488 -0.4856208705 -1.682746701 0 0.8197024128 -0.8364167027 0.6174525763 0 0.0534714104 -0.7782193432 -2.0428936909 0 -0.4947000369 -1.1305399433 0.2829540985 0 -0.8730802789 -1.091455748 -1.056301274 0 2.1588656033 2.2772518445 2.0618084094 0 0.5452667984 3.1642189697 1.0602624119 0 -3.2366974261 -0.8901655329 -0.7976563797 0 -4.3795423805 -1.6843358215 -0.7503906803 0 -3.2382822935 0.3903251446 -0.2446130796 0 -5.5342285102 -1.2012841156 -0.1421999768 0 -4.3905126858 0.8706121138 0.3717725524 0 -5.5296438178 0.0725759846 0.4186606877 0 4.8860223991 -1.4655085766 2.437819333 0 3.3250502103 1.7288848271 -1.0341406485 0 4.3565990493 1.672933034 0.4152100643 0 5.9498471648 -0.6169240665 0.4676897877 0 5.5394599999 -2.2290377434 -0.185932438 0 4.269151103 -3.736692297 1.6199655918 0 3.0055260584 -3.0410834861 0.5835107452 0 2.8532056337 -2.956314696 2.3472215803 0 1.1203857106 -0.8463394978 1.6556306172 0 -0.2578437929 -0.7464704338 -3.0779321748 0 -1.2206422158 -1.3704672997 1.0489435854 0 2.8521913007 1.878690934 2.784657456 0 -0.3789035271 3.6906390425 0.8764018369 0 -4.3531572029 -2.6721885825 -1.193037633 0 -2.3487834269 1.0058450371 -0.2910907041 0 -6.4279292453 -1.8102324192 -0.0992090954 0 -4.404234901 1.8616302152 0.8067209398 Gaussian 16 5-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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF10/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF10 gas 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 2764.8625201101 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 -0.0543002183 0.000000 10.349639 0.000000 4.593527 10.446940 0.000000 3.013672 11.413071 2.283178 0.000000 5.033218 5.907658 6.355253 6.423368 0.000000 4.320478 9.457795 2.913843 3.707279 6.143142 0.000000 4.278598 8.603947 4.059400 4.575756 5.593364 1.359910 0.000000 6.235089 8.395033 4.204391 5.672580 6.567950 2.194318 2.264414 0.000000 3.195599 10.249560 1.426637 1.421961 5.710147 2.481170 3.389591 4.305751 0.000000 5.118690 11.514401 1.442628 2.314936 7.114034 4.289378 5.440881 5.617175 2.328248 0.000000 3.465123 10.454080 2.391334 2.419066 6.382254 1.451567 2.446541 3.608170 1.544792 3.491235 0.000000 4.417940 12.320305 2.290401 1.430142 7.490896 4.482334 5.577377 6.245952 2.313181 1.527045 3.276075 0.000000 2.772136 8.980514 2.440101 2.436294 4.184747 2.931317 3.294371 4.404111 1.528134 3.313551 2.535621 3.505960 0.000000 5.460279 11.143419 2.459402 3.108800 6.616505 5.267542 6.236042 6.403681 3.160348 1.523513 4.595001 2.560186 3.517382 0.000000 1.759650 8.909592 3.760880 3.021730 3.638327 3.707178 3.652219 5.257024 2.583526 4.482890 3.248468 4.328849 1.400520 4.574711 0.000000 4.041643 7.971615 2.744262 3.594890 3.675814 3.359331 3.628036 4.123821 2.519643 3.673310 3.466610 4.357613 1.398456 3.551950 2.389847 0.000000 2.682812 7.885065 4.868732 4.365950 2.359517 4.640509 4.270525 5.793357 3.858270 5.603702 4.482996 5.610882 2.436077 5.431675 1.391235 2.769104 0.000000 4.538982 6.800010 4.127006 4.786137 2.428939 4.365527 4.251170 4.777857 3.817191 4.973817 4.645880 5.634012 2.440084 4.596092 2.781823 1.387823 2.415407 0.000000 3.988568 6.751301 5.007464 5.088419 1.378805 4.907368 4.527288 5.570655 4.331939 5.802010 5.051305 6.158186 2.807555 5.437944 2.401803 2.394162 1.389237 1.392230 0.000000 5.567849 9.321220 3.057242 4.541666 6.680873 1.352296 2.214022 1.320826 3.237564 4.445473 2.534065 5.004571 3.705679 5.401880 4.720733 3.684353 5.533278 4.671057 5.501227 0.000000 5.506159 7.929298 4.628661 5.616471 5.880482 2.091701 1.322039 1.362618 4.300176 6.069046 3.483931 6.469026 4.127448 6.797271 4.638692 4.034412 5.041256 4.486724 4.960072 2.096069 0.000000 6.155723 4.528170 7.027345 7.426820 1.381983 6.539582 5.860116 6.509355 6.527166 7.917000 7.051809 8.451687 5.052056 7.457840 4.703514 4.296487 3.519710 2.957034 2.386232 6.879039 5.847491 0.000000 7.375111 4.023210 8.182639 8.617310 2.361957 7.883985 7.231558 7.734389 7.769727 8.973878 8.389366 9.576858 6.283752 8.346405 5.941923 5.442620 4.705659 4.057892 3.569365 8.145761 7.144277 1.392492 0.000000 6.332714 4.025224 6.908002 7.524346 2.435568 5.936815 5.108920 5.580361 6.445200 7.990599 6.698704 8.563549 5.101211 7.759114 4.901643 4.326118 3.928734 3.180975 2.906664 6.165166 4.869541 1.394817 2.421261 0.000000 8.558052 2.729400 9.107630 9.744160 3.644312 8.609286 7.880003 8.129177 8.784868 9.982378 9.289730 10.678872 7.350282 9.400065 7.105307 6.409574 5.917264 5.057925 4.751205 8.725913 7.580488 2.409371 1.391594 2.795546 0.000000 7.677999 2.729075 7.977088 8.789522 3.691163 6.867343 5.989255 6.110645 7.634876 9.103616 7.793908 9.776660 6.365621 8.877375 6.259938 5.488228 5.319610 4.380623 4.273340 6.908633 5.486034 2.408151 2.790543 1.392207 2.421778 0.000000 8.679825 1.759807 9.004855 9.809574 4.148100 8.152324 7.331179 7.396947 8.714408 10.029633 9.016293 10.757751 7.373944 9.628717 7.229397 6.417163 6.160704 5.178471 5.021361 8.165397 6.846492 2.768375 2.403363 2.406498 1.391871 1.391646 0.000000 6.120897 12.126434 2.036671 3.232505 8.049361 4.740465 5.998084 5.839233 3.187121 1.091895 4.067315 2.186228 4.277126 2.168293 5.507863 4.499383 6.625912 5.805844 6.746559 4.646184 6.494167 8.762300 9.801187 8.754650 10.738154 9.786731 10.720485 0.000000 2.779499 10.600275 3.334286 2.663114 6.323673 2.060200 2.510575 4.225790 2.168741 4.294782 1.086890 3.782284 2.808893 5.299823 3.027600 3.947822 4.243393 4.949903 5.057580 3.353445 3.764825 7.069079 8.431568 6.744808 9.373808 7.889432 9.124670 4.969436 0.000000 4.263651 11.411033 2.568899 2.656171 7.441386 2.090471 3.249899 4.024826 2.151981 3.437516 1.090904 3.100644 3.463621 4.781491 4.243842 4.341356 5.528773 5.604646 6.095633 2.811853 4.143221 8.105472 9.431333 7.730632 10.315052 8.783938 10.014936 3.771081 1.779843 0.000000 4.955576 13.019765 2.752161 2.085713 8.365310 4.553002 5.736930 6.331354 2.840959 2.182118 3.318385 1.096459 4.248654 3.475402 5.065773 5.137022 6.410639 6.467621 7.007144 5.028818 6.622513 9.277304 10.455591 9.270580 11.515096 10.447249 11.500284 2.394416 3.827254 2.790097 0.000000 4.713991 12.932046 3.242413 2.047583 7.838283 5.499197 6.520862 7.283509 3.192307 2.207985 4.251786 1.090420 4.134170 2.698700 4.765053 4.986074 5.970699 6.151231 6.570564 6.065262 7.455346 8.898748 9.949971 9.160418 11.121365 10.417448 11.322015 2.809632 4.613916 4.121396 1.787330 0.000000 6.186110 12.097228 3.396082 3.737652 7.495729 6.260256 7.272433 7.433127 4.080838 2.158430 5.481308 2.896591 4.520865 1.093745 5.469116 4.616853 6.319894 5.592308 6.371987 6.388744 7.861498 8.383637 9.199492 8.767581 10.278121 9.888125 10.581590 2.491524 6.148832 5.542845 3.726316 2.673570 0.000000 4.703058 10.678853 2.763168 2.845152 5.785075 5.238610 6.028527 6.510990 2.980012 2.166518 4.518594 2.753680 2.957581 1.091896 3.789129 3.104760 4.553370 3.999012 4.640433 5.584522 6.692230 6.745326 7.626224 7.172552 8.765782 8.369444 9.086868 3.075250 5.046929 4.906697 3.815624 2.769889 1.776192 0.000000 6.099073 10.551415 2.699492 3.939405 6.482302 5.384414 6.308704 6.150945 3.635751 2.160433 4.994292 3.490841 3.790097 1.091656 4.955765 3.408989 5.644087 4.336257 5.380230 5.287134 6.666617 7.158642 7.970306 7.417805 8.923363 8.427290 9.119523 2.522510 5.797184 5.236678 4.312143 3.763212 1.772792 1.772304 0.000000 4.902600 8.260150 2.315546 3.830834 4.560371 3.371131 3.905181 3.822115 2.674116 3.266917 3.599803 4.274597 2.133592 3.198600 3.366710 1.080890 3.849939 2.138577 3.374695 3.316662 4.095095 5.000471 6.061385 4.913070 6.902324 5.913224 6.826228 3.895537 4.327493 4.284677 4.978708 4.983114 4.274358 3.085465 2.816551 0.000000 2.800862 8.098172 5.850816 5.070606 2.565608 5.448081 4.932900 6.641967 4.736101 6.530559 5.238409 6.374898 3.416989 6.352719 2.156001 3.850333 1.081309 3.391042 2.141150 6.434308 5.750055 3.754181 4.825499 4.266499 6.055214 5.620887 6.378783 7.576272 4.810571 6.272849 7.150080 6.646082 7.176723 5.414887 6.632822 4.931136 0.000000 5.620795 6.120080 4.726387 5.697844 2.688762 5.024733 4.901098 5.005262 4.671246 5.545895 5.479165 6.404246 3.418813 5.043601 3.864045 2.152766 3.396113 1.082265 2.151907 5.074724 4.866410 2.775806 3.648941 2.973979 4.478222 3.940695 4.587715 6.263335 5.882903 6.385102 7.233367 6.925391 6.005241 4.568160 4.560337 2.474508 4.283393 0.000000 6.100889 10.034991 2.729593 4.523158 7.344659 2.135465 3.238471 2.150293 3.338309 3.956957 2.861252 4.668847 4.083305 5.005429 5.268708 4.024872 6.180393 5.149337 6.119835 1.077990 3.154048 7.587760 8.802823 6.963159 9.401318 7.700325 8.894670 3.929432 3.850877 2.814225 4.603467 5.737530 5.907352 5.391914 4.854753 3.420474 7.136788 5.491603 0.000000 6.073361 7.265393 5.641611 6.553462 5.886201 3.132260 2.100272 2.153509 5.255032 7.078554 4.469576 7.478913 4.882715 7.713789 5.199205 4.690197 5.355365 4.858946 5.181504 3.137375 1.079358 5.652719 6.895065 4.508303 7.179543 4.929524 6.311104 7.532817 4.606292 5.168058 7.666501 8.437900 8.793324 7.540307 7.536036 4.841409 5.944691 5.133526 4.167082 0.000000 7.514711 4.888530 8.492231 8.769544 2.557301 8.477442 7.911511 8.515292 8.064472 9.135778 8.829527 9.695407 6.557646 8.366480 6.141554 5.779828 4.871114 4.409413 3.824702 8.803262 7.945790 2.139723 1.082814 3.394325 2.159340 3.873172 3.393438 10.000082 8.851529 9.865414 10.636448 9.953618 9.131832 7.579078 8.034042 6.434929 4.902327 4.066154 9.404765 7.782214 0.000000 5.605972 4.879928 6.188200 6.779150 2.695197 4.939861 4.045471 4.673650 5.651486 7.362087 5.747071 7.859260 4.401078 7.315169 4.237177 3.776067 3.467352 2.886398 2.676176 5.241327 3.854901 2.154033 3.401766 1.082697 3.878227 2.150891 3.390075 8.117694 5.767781 6.775398 8.489782 8.526424 8.363065 6.768396 7.051248 4.388103 3.899888 2.952161 6.105098 3.528680 4.284735 0.000000 9.505023 2.864910 10.042368 10.680680 4.513061 9.663772 8.957343 9.154016 9.758726 10.853267 10.323818 11.579974 8.314294 10.176481 8.061798 7.347795 6.844817 5.984249 5.682342 9.752465 8.643784 3.393864 2.153085 3.877814 1.082297 3.399973 2.149436 11.600037 10.417296 11.344740 12.448080 11.975029 11.004287 9.537881 9.666333 7.809328 6.933566 5.350466 10.394493 8.234204 2.498821 4.960498 0.000000 8.064710 2.863875 8.166128 9.097921 4.580259 6.757453 5.813776 5.737242 7.862613 9.388440 7.832367 10.072500 6.725414 9.311192 6.707577 5.882585 5.912720 4.950947 4.965946 6.694944 5.124313 3.392573 3.872865 2.151624 3.399821 1.082352 2.148919 10.001961 7.946587 8.771608 10.652004 10.797962 10.355202 8.887687 8.846252 6.210892 6.251822 4.543169 7.521186 4.421925 4.955518 2.482426 4.289362 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2948609 0.0846613 0.0780627 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= 1.04D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.13D-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= 1352 1352 1352 1352 1352 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94602578725 -2045.03137159494 -0.085345807685 -2045.03114007008 0.000231524859 -2045.03196764651 -0.000827576428 -2045.03200988372 -0.000042237214 -2045.03202545129 -0.000015567564 -2045.03202702733 -0.000001576042 -2045.03202710258 -0.000000075252 -2045.03202711571 -0.000000013126 -2045.03202711700 -0.000000001299 -2045.03202711739 -0.000000000389 -2045.03202711732 0.000000000075 -2045.03202711678 0.000000000537 -2045.03202712 13 2.037829933284e+03 -1.033786902493e+04 3.490198844632e+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. PT34727.500S Mon Jul 5 19:09:21 2021 GINC-CIBELES09 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0320271 RMSD=2.683e-09 Dipole=1.6467847,-1.3400618,0.3919073 Quadrupole=8.9367564,-1.3844284,-7.552328,-1.0297342,9.6699106,-5.3516926 PG=C01 [X(C19H17Cl2N3O3)] 0 2.4506721962 -0.0382260904 -2.9933234867 0 -6.9842702975 0.6821815999 1.1992775107 0 3.3964585013 -0.4575469235 1.4821822523 0 4.1872622654 -0.7595006343 -0.6382785449 0 -2.148413073 -1.4073878635 -1.4744107501 0 2.3464393092 2.1538835213 0.7282788348 0 1.2987284982 2.7179213553 0.0698572769 0 1.0309377153 2.9183799492 2.3094275483 0 3.1778039038 -0.1027355054 0.1177806794 0 4.3009439744 -1.580669557 1.5231299973 0 3.3751191968 1.4254895386 0.0083441003 0 5.1359523211 -1.3246756273 0.2704950856 0 1.7810513029 -0.5143408428 -0.3457472665 0 3.5590824785 -2.9113377869 1.5157008304 0 1.3650414488 -0.4856208705 -1.682746701 0 0.8197024128 -0.8364167027 0.6174525763 0 0.0534714104 -0.7782193432 -2.0428936909 0 -0.4947000369 -1.1305399433 0.2829540985 0 -0.8730802789 -1.091455748 -1.056301274 0 2.1588656033 2.2772518445 2.0618084094 0 0.5452667984 3.1642189697 1.0602624119 0 -3.2366974261 -0.8901655329 -0.7976563797 0 -4.3795423805 -1.6843358215 -0.7503906803 0 -3.2382822935 0.3903251446 -0.2446130796 0 -5.5342285102 -1.2012841156 -0.1421999768 0 -4.3905126858 0.8706121138 0.3717725524 0 -5.5296438178 0.0725759846 0.4186606877 0 4.8860223991 -1.4655085766 2.437819333 0 3.3250502103 1.7288848271 -1.0341406485 0 4.3565990493 1.672933034 0.4152100643 0 5.9498471648 -0.6169240665 0.4676897877 0 5.5394599999 -2.2290377434 -0.185932438 0 4.269151103 -3.736692297 1.6199655918 0 3.0055260584 -3.0410834861 0.5835107452 0 2.8532056337 -2.956314696 2.3472215803 0 1.1203857106 -0.8463394978 1.6556306172 0 -0.2578437929 -0.7464704338 -3.0779321748 0 -1.2206422158 -1.3704672997 1.0489435854 0 2.8521913007 1.878690934 2.784657456 0 -0.3789035271 3.6906390425 0.8764018369 0 -4.3531572029 -2.6721885825 -1.193037633 0 -2.3487834269 1.0058450371 -0.2910907041 0 -6.4279292453 -1.8102324192 -0.0992090954 0 -4.404234901 1.8616302152 0.8067209398