Gaussian 16 GINC-CIBELES05 PAULAPLA Optimization difenoconazole_RR CONF99 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-2508563/Gau-14704.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508563/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF99/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 CONF99 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 1.7273 1.7267 1.3872 1.4159 1.3989 1.4106 1.3581 1.3652 1.3361 1.4351 1.3422 1.3089 1.3075 1.3509 1.5309 1.5286 1.5395 1.5153 1.0936 1.0877 1.0913 1.0902 1.0972 1.395 1.3917 1.089 1.0914 1.0909 1.3853 1.384 1.0814 1.3863 1.0814 1.3877 1.0817 1.0783 1.0787 1.386 1.389 1.3855 1.0818 1.3846 1.0824 1.3853 1.081 1.3866 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 26 109.1881 107.0454 120.1771 121.1519 109.6014 129.1258 102.7008 102.5553 105.8661 109.83 112.3279 107.933 110.5924 110.1238 103.4186 111.9425 107.0775 113.4355 111.0038 109.664 112.1252 107.6085 109.9428 110.3659 108.7476 107.966 104.313 108.565 111.1059 113.1618 111.2796 108.3708 123.3643 119.7494 116.8652 110.9632 110.3148 111.3695 107.7727 108.2264 108.067 121.7692 116.596 121.6341 122.6376 118.8812 118.4809 119.8483 120.3434 119.8066 118.9734 119.9082 121.1167 116.533 123.404 120.0094 110.2136 123.2865 126.4976 114.9264 121.7804 123.2921 117.7013 121.9362 120.2896 119.9459 119.7343 120.3176 119.751 120.5784 119.669 119.6904 120.0713 120.2372 119.8301 119.9958 120.1713 119.8087 119.7017 120.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -28.5759 -144.8567 92.2221 12.9418 -109.5327 130.2501 33.0713 150.6299 -88.8463 -24.2041 -145.1282 95.7931 -149.7035 32.9659 -134.3888 48.711 176.7759 0.4255 -99.428 22.118 139.4676 76.1388 -162.3152 -44.9656 -0.5397 179.9851 -176.513 4.0118 -0.1894 179.4345 0.3894 179.8437 -0.1216 -179.7391 53.0806 -66.8704 174.8712 -61.891 178.158 59.8996 177.292 57.3411 -60.9174 45.8487 -135.8751 163.8851 -17.8387 -76.9071 101.3691 6.975 124.7848 -112.9053 128.4495 -113.7407 8.5692 -107.5439 10.2659 132.5758 -58.3993 -177.7657 62.2366 -174.9705 65.6631 -54.3346 60.2969 -59.0694 -179.0672 0.7301 -179.5917 -177.5922 2.086 179.9991 -0.1965 -1.6148 178.1897 178.5515 -0.9727 -1.1425 179.3333 0.1859 179.7169 -179.6193 -0.0883 -177.8017 -0.3751 1.7251 179.1517 178.0835 0.8416 -1.4416 -178.6835 -176.7495 2.7092 0.2041 179.6628 177.1489 -2.3924 0.3274 -179.214 -0.635 179.739 179.9095 0.2835 -0.4239 -179.8177 179.1217 -0.2721 -179.6558 0.5397 -0.0304 -179.8349 -179.8136 -0.0089 -0.4209 179.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2708.6915411938 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= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.69D-07 NBFU= 709 Berny optimization. local minimum Step number 55 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00339 0.00413 0.00459 0.00554 0.00802 0.00929 0.01324 0.01441 0.01879 0.02045 0.02231 0.02256 0.02261 0.02269 0.02271 0.02274 0.02275 0.02277 0.02278 0.02281 0.02282 0.02294 0.02318 0.02348 0.02542 0.02583 0.02617 0.03369 0.03784 0.04342 0.04731 0.05065 0.05217 0.05498 0.05666 0.05738 0.05799 0.06458 0.06805 0.08166 0.09381 0.10079 0.10763 0.11000 0.11576 0.12208 0.14362 0.14771 0.15361 0.15676 0.15759 0.15880 0.15939 0.16000 0.16004 0.16016 0.16026 0.16031 0.16134 0.16565 0.18821 0.19965 0.21383 0.21512 0.22027 0.22348 0.22813 0.23042 0.23622 0.23990 0.24666 0.24942 0.25015 0.25064 0.26198 0.27126 0.29592 0.30050 0.30837 0.31859 0.32325 0.32992 0.33636 0.34021 0.34580 0.34695 0.34727 0.34783 0.34791 0.34943 0.35070 0.35722 0.35775 0.35817 0.35848 0.35866 0.35868 0.36019 0.36238 0.36400 0.37364 0.38052 0.39496 0.40509 0.41348 0.42668 0.43495 0.43708 0.44090 0.45264 0.47109 0.47522 0.47687 0.48059 0.48171 0.48271 0.48462 0.50286 0.51539 0.52393 0.53626 0.57033 0.59093 0.62339 0.69222 -1.64009243e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32452 3.32314 2.67238 2.72000 2.69960 2.70532 2.60038 2.61501 2.56863 2.73930 2.55643 2.49834 2.49525 2.57791 2.92193 2.89162 2.88133 2.86074 2.07131 2.05360 2.06217 2.06002 2.07356 2.65163 2.64063 2.06219 2.06671 2.06473 2.62709 2.62773 2.04440 2.63060 2.04371 2.63210 2.04449 2.03721 2.03946 2.62788 2.63421 2.63239 2.04614 2.62909 2.04646 2.62922 2.04515 2.63241 2.04531 1.90311 1.88375 2.09399 2.11938 1.91019 2.24792 1.78933 1.79190 1.86284 1.95497 1.91679 1.85566 1.93943 1.93246 1.76770 1.90529 1.90423 2.02522 1.92260 1.92983 1.94999 1.88064 1.90571 1.92490 1.89026 1.91217 1.79593 1.88579 1.92690 1.98838 1.94103 1.92117 2.16041 2.07932 2.04334 1.92234 1.92341 1.92815 1.89047 1.89506 1.90371 2.13041 2.03118 2.12160 2.13740 2.06005 2.08573 2.08885 2.10857 2.08576 2.07515 2.10329 2.10474 2.02471 2.15739 2.09988 1.92642 2.13984 2.21686 2.00692 2.12383 2.15239 2.05306 2.12050 2.10758 2.09014 2.08037 2.11267 2.08780 2.09186 2.10352 2.08317 2.10365 2.09635 2.08489 2.10294 2.09532 2.08623 2.08424 2.11272 0.20982 -1.81442 2.31389 -0.49970 -2.64473 1.52776 0.19916 2.28875 -1.89036 -0.49842 -2.60697 1.57444 -2.70604 0.48820 -2.26925 0.94058 3.04356 0.00689 -1.67083 0.44624 2.52183 1.34370 -2.82241 -0.74682 -0.00751 3.12301 -3.03418 0.09633 -0.00431 3.12722 0.00449 -3.12541 0.00001 -3.13134 0.97421 -1.11701 3.07380 -1.05438 3.13758 1.04521 3.12024 1.02902 -1.06335 0.92402 -2.23462 2.98110 -0.17754 -1.24399 1.88056 0.59824 2.63504 -1.46472 2.65835 -1.58803 0.59539 -1.41565 0.62114 2.80457 -1.07352 3.12490 1.01995 -3.05615 1.14226 -0.96268 1.02148 -1.06329 3.11495 -0.00116 -3.13979 -3.12602 0.01853 -3.13814 0.00142 -0.01246 3.12709 3.13367 -0.00629 -0.01073 3.13250 -0.00143 3.13771 -3.14095 -0.00181 -3.09474 -0.00394 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0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00003 -0.00000 0.00004 -0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.32452 3.32315 2.67237 2.72000 2.69961 2.70530 2.60038 2.61501 2.56864 2.73930 2.55642 2.49834 2.49525 2.57791 2.92194 2.89161 2.88133 2.86074 2.07131 2.05360 2.06217 2.06002 2.07356 2.65163 2.64063 2.06219 2.06671 2.06473 2.62709 2.62773 2.04440 2.63060 2.04371 2.63210 2.04449 2.03721 2.03946 2.62789 2.63421 2.63238 2.04614 2.62910 2.04646 2.62922 2.04515 2.63241 2.04530 1.90310 1.88375 2.09401 2.11938 1.91019 2.24792 1.78932 1.79189 1.86284 1.95497 1.91680 1.85565 1.93944 1.93245 1.76769 1.90529 1.90422 2.02522 1.92261 1.92984 1.94997 1.88065 1.90571 1.92490 1.89027 1.91218 1.79593 1.88579 1.92690 1.98838 1.94103 1.92118 2.16041 2.07932 2.04334 1.92234 1.92341 1.92815 1.89047 1.89506 1.90371 2.13041 2.03117 2.12160 2.13740 2.06005 2.08573 2.08885 2.10858 2.08576 2.07515 2.10328 2.10475 2.02470 2.15740 2.09988 1.92642 2.13984 2.21686 2.00692 2.12383 2.15239 2.05305 2.12052 2.10758 2.09014 2.08037 2.11267 2.08780 2.09186 2.10352 2.08318 2.10365 2.09635 2.08489 2.10293 2.09532 2.08623 2.08424 2.11272 0.20989 -1.81435 2.31397 -0.49976 -2.64478 1.52770 0.19911 2.28870 -1.89042 -0.49841 -2.60696 1.57445 -2.70597 0.48831 -2.26956 0.94023 3.04351 0.00690 -1.67076 0.44631 2.52191 1.34371 -2.82241 -0.74681 -0.00751 3.12300 -3.03413 0.09639 -0.00432 3.12723 0.00449 -3.12541 0.00002 -3.13135 0.97422 -1.11701 3.07380 -1.05436 3.13760 1.04522 3.12026 1.02903 -1.06335 0.92405 -2.23463 2.98114 -0.17754 -1.24396 1.88054 0.59827 2.63507 -1.46470 2.65837 -1.58801 0.59541 -1.41562 0.62118 2.80461 -1.07351 3.12490 1.01996 -3.05613 1.14228 -0.96266 1.02149 -1.06328 3.11496 -0.00121 -3.13983 -3.12604 0.01853 -3.13810 0.00145 -0.01245 3.12709 3.13368 -0.00627 -0.01073 3.13250 -0.00144 3.13769 -3.14096 -0.00183 -3.09471 -0.00394 0.04527 3.13604 3.09661 0.00987 -0.04251 -3.12925 -3.07798 0.05937 -0.00406 3.13328 3.08237 -0.05997 0.01110 -3.13124 -0.00536 3.14071 3.14056 0.00344 -0.00860 -3.14003 3.13375 0.00232 -3.13486 0.00783 0.00227 -3.13822 -3.14131 -0.00081 -0.00983 3.13066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000771 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.725441e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7593 1.7585 1.4142 1.4394 1.4286 1.4316 1.3761 1.3838 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5462 1.5302 1.5247 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4032 1.3974 1.0913 1.0937 1.0926 1.3902 1.3905 1.0819 1.3921 1.0815 1.3928 1.0819 1.078 1.0792 1.3906 1.394 1.393 1.0828 1.3913 1.0829 1.3913 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.0399 107.931 119.9768 121.4316 109.4458 128.7966 102.5209 102.6681 106.733 112.0115 109.8241 106.3216 111.1213 110.7218 101.282 109.165 109.1042 116.0365 110.157 110.5711 111.726 107.7528 109.1892 110.2889 108.3041 109.5595 102.8994 108.0477 110.4033 113.9258 111.2129 110.0751 123.7824 119.1361 117.0746 110.1418 110.2036 110.4748 108.3158 108.579 109.0744 122.0633 116.3779 121.5587 122.4641 118.0323 119.5035 119.6821 120.8124 119.5054 118.8973 120.5097 120.5928 116.0073 123.6094 120.3144 110.3757 122.604 127.0169 114.9878 121.6868 123.3227 117.6318 121.4955 120.7553 119.7564 119.1962 121.0469 119.6224 119.8548 120.5227 119.3571 120.5303 120.1121 119.4552 120.4895 120.0527 119.5321 119.418 121.0499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12.0215 -103.9588 132.5763 -28.6309 -151.5319 87.5343 11.4109 131.1358 -108.3096 -28.5576 -149.3685 90.2085 -155.0445 27.972 -130.0184 53.8915 174.3832 0.395 -95.7316 25.5676 144.4902 76.9886 -161.7122 -42.7896 -0.4301 178.935 -173.8459 5.5192 -0.2471 179.1766 0.2573 -179.0728 0.0007 -179.4124 55.8181 -64.0002 176.1159 -60.4114 179.7703 59.8864 178.7766 58.9583 -60.9257 52.9423 -128.0345 170.8047 -10.1722 -71.2752 107.748 34.2766 150.9765 -83.9225 152.3125 -90.9876 34.1134 -81.111 35.5889 160.6899 -61.508 179.0434 58.439 -175.1047 65.4466 -55.1577 58.5268 -60.9219 178.4738 -0.0662 -179.8966 -179.1079 1.0616 -179.8019 0.0812 -0.7137 179.1693 179.5458 -0.3603 -0.6146 179.4793 -0.0819 179.7777 -179.9634 -0.1037 -177.3156 -0.2257 2.5917 179.6817 177.4248 0.5653 -2.4348 -179.2942 -176.3543 3.4026 -0.2337 179.5232 176.6056 -3.4365 0.6366 -179.4054 -0.3065 179.9496 179.9412 0.1972 -0.4924 -179.9104 179.5499 0.1319 -179.6144 0.4488 0.1306 -179.8061 -179.9841 -0.0473 -0.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0520492385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.475046 0.000000 2.942412 10.940880 0.000000 4.507576 10.179901 2.223093 0.000000 4.979021 5.853647 6.364454 6.310909 0.000000 4.461883 12.519736 2.801389 2.851691 7.789585 0.000000 4.535561 13.528432 3.179096 3.941707 8.551834 1.336104 0.000000 6.465510 14.245049 4.350922 4.149024 9.855732 2.173402 2.242446 0.000000 3.151011 10.251385 1.387184 1.398871 5.691487 2.461344 3.339994 4.305000 0.000000 4.047279 10.751210 1.415886 2.331006 6.810697 3.783650 4.216630 4.864139 2.284752 0.000000 3.477662 11.240120 2.389289 2.370492 6.375601 1.435144 2.414268 3.572044 1.530890 3.554898 0.000000 4.891962 10.110610 2.320868 1.410616 6.668066 3.853314 4.691651 4.826797 2.259098 1.539488 3.546751 0.000000 2.732585 8.932277 2.423230 2.407826 4.163071 3.792841 4.628171 5.772184 1.528599 3.139264 2.508082 3.051428 0.000000 4.074214 10.114124 2.429896 3.516969 6.412851 5.148269 5.484347 6.349299 3.296578 1.515322 4.693704 2.553786 3.540105 0.000000 1.727310 8.944938 2.981527 3.711557 3.610171 4.555872 5.101250 6.642149 2.574529 3.845081 3.260593 4.182007 1.395021 3.865194 0.000000 3.993143 7.832727 3.587977 2.740944 3.656209 4.690155 5.722718 6.528268 2.526755 3.953653 3.427902 3.358260 1.391661 4.256123 2.374323 0.000000 2.654256 7.922183 4.311304 4.817263 2.334192 5.866781 6.445006 7.974166 3.848037 5.002803 4.507769 5.218017 2.427389 4.744664 1.385274 2.751522 0.000000 4.495075 6.633120 4.762095 4.113112 2.417715 5.973519 6.953448 7.878579 3.821407 5.095879 4.633011 4.584703 2.435086 5.082502 2.769813 1.383983 2.402462 0.000000 3.957113 6.686564 5.047261 4.976885 1.358125 6.472654 7.260728 8.519284 4.335039 5.531924 5.074137 5.382781 2.807061 5.285047 2.398418 2.387830 1.386301 1.387691 0.000000 5.716489 13.002526 3.628251 3.038800 8.677060 1.342203 2.188587 1.307465 3.249604 4.226394 2.508421 3.961291 4.651455 5.714724 5.630989 5.299380 6.912123 6.641942 7.347953 0.000000 5.790840 14.484905 4.055455 4.524518 9.721855 2.065752 1.308883 1.350915 4.270053 4.798501 3.445233 5.155322 5.687759 6.167485 6.301525 6.676086 7.660590 7.975329 8.405347 2.074210 0.000000 6.182477 4.490268 7.228129 6.918378 1.365174 8.731711 9.587939 10.710713 6.530095 7.462890 7.344019 7.144041 5.034598 6.975380 4.717475 4.243351 3.543128 2.885739 2.360550 9.495714 10.696765 0.000000 7.321722 3.985529 8.456846 8.000628 2.354516 9.728177 10.627812 11.710116 7.650664 8.747080 8.322369 8.334306 6.163785 8.332182 5.872611 5.279313 4.670702 3.896423 3.485337 10.461658 11.738027 1.385974 0.000000 6.517028 3.985611 7.166750 6.820736 2.408116 8.959232 9.827466 10.821380 6.603756 7.136827 7.650938 6.782340 5.205377 6.481495 5.043013 4.373465 4.047220 3.177815 2.946920 9.634359 10.865409 1.388974 2.406674 0.000000 8.561580 2.697883 9.486844 8.882927 3.627140 10.824440 11.778957 12.730308 8.687599 9.626322 9.448856 9.107277 7.241997 9.145145 7.067301 6.237571 5.910254 4.882272 4.674702 11.467405 12.842058 2.399555 1.385549 2.778176 0.000000 7.882590 2.697493 8.352679 7.829789 3.660480 10.132730 11.056872 11.911030 7.775601 8.185994 8.857128 7.705857 6.440534 7.494667 6.391342 5.485015 5.428880 4.323597 4.284617 10.710842 12.043812 2.398975 2.775118 1.384609 2.406386 0.000000 8.801415 1.726679 9.434178 8.799252 4.127175 11.001255 11.967918 12.815934 8.735876 9.370198 9.681659 8.819549 7.354432 8.769970 7.282562 6.318119 6.219772 5.051142 4.989058 11.574475 12.975878 2.763590 2.395869 2.397840 1.385294 1.386554 0.000000 4.744297 11.778296 2.027380 2.991875 7.890009 3.896409 4.096710 4.518206 3.064049 1.093648 4.055428 2.184728 4.141317 2.146531 4.807403 4.992044 6.016751 6.174010 6.609612 4.164529 4.427190 8.553280 9.840559 8.202429 10.712156 9.225341 10.428809 0.000000 2.822586 11.461518 2.713242 3.316674 6.219323 2.046265 2.492926 4.186512 2.164656 4.071690 1.087710 4.360173 2.729678 5.009451 2.993848 3.830248 4.203257 4.842432 4.992508 3.321758 3.731134 7.328426 8.290318 7.760601 9.505645 9.042341 9.835553 4.576403 0.000000 4.173260 10.913352 3.315057 2.608942 6.226031 2.078177 3.222635 3.972207 2.146699 4.329645 1.091256 3.973723 2.735368 5.443116 3.615150 3.249204 4.661929 4.380840 4.980767 2.769550 4.098868 7.128088 7.974349 7.529981 9.074418 8.679602 9.384885 4.904851 1.762442 0.000000 5.886632 10.790065 3.122874 2.039058 7.685315 4.171524 4.983850 4.640711 3.134356 2.208846 4.186594 1.090245 4.086431 3.266468 5.253777 4.295672 6.300969 5.524872 6.414224 3.935108 5.174359 8.087740 9.244292 7.661554 9.944826 8.486569 9.594504 2.367313 5.094876 4.562392 0.000000 5.152063 9.118643 3.028844 2.075627 6.107765 4.789353 5.678170 5.884362 2.832362 2.190842 4.247046 1.097166 3.086573 2.573023 4.170575 3.036944 4.963706 4.057072 4.913947 4.946480 6.220841 6.414733 7.609524 5.911975 8.279281 6.745496 7.889332 2.987874 4.996257 4.537895 1.773808 0.000000 3.829084 10.747440 2.698850 4.308487 6.766558 5.436333 5.522663 6.643562 3.815607 2.159397 5.042914 3.496790 4.055237 1.089033 4.057517 4.973021 4.931805 5.726993 5.697852 6.140979 6.247136 7.440799 8.812391 7.013625 9.688294 8.084791 9.360757 2.494645 5.158276 5.912801 4.175229 3.640664 0.000000 5.155655 10.201928 3.366168 4.085185 7.082421 5.935839 6.296277 6.892934 4.166519 2.153053 5.590713 2.851967 4.438734 1.091383 4.860656 4.943684 5.635051 5.718696 6.021465 6.321678 6.829872 7.477949 8.831342 6.802914 9.513959 7.665030 8.989202 2.478374 6.007744 6.288236 3.283857 2.699297 1.761448 0.000000 3.767424 9.087344 2.734376 3.544284 5.377323 5.431784 5.911895 6.888368 3.230019 2.165874 4.697291 2.780302 2.991559 1.090918 3.212305 3.539377 3.876108 4.166990 4.303562 6.086982 6.734525 5.898709 7.262107 5.401512 8.070461 6.444446 7.710106 3.063859 4.959286 5.310475 3.680581 2.461016 1.766146 1.766268 0.000000 4.863703 8.050567 3.858640 2.358344 4.534423 4.619480 5.792276 6.216394 2.699375 4.028467 3.545953 3.044093 2.135357 4.548541 3.357741 1.081355 3.832759 2.124164 3.361459 4.957298 6.580467 4.920884 5.853786 4.930286 6.668546 5.866069 6.666127 4.981157 4.204668 3.212360 3.791808 2.721792 5.405070 5.088424 3.976768 0.000000 2.773169 8.215593 4.998930 5.789925 2.545816 6.589735 7.008257 8.715061 4.718248 5.735377 5.273752 6.137190 3.404611 5.331834 2.145211 3.832896 1.081390 3.381211 2.140466 7.722784 8.267736 3.816370 4.855900 4.412705 6.125451 5.780313 6.509340 6.694191 4.792150 5.499217 7.226768 5.905306 5.324719 6.231355 4.493396 4.914103 0.000000 5.576503 5.859724 5.670272 4.709084 2.702532 6.741848 7.810885 8.540376 4.666486 5.869426 5.448713 5.145550 3.405901 5.855275 3.851298 2.139751 3.389925 1.081742 2.155774 7.269793 8.765042 2.680308 3.455559 2.904527 4.239249 3.794694 4.373482 6.933400 5.754886 5.054574 5.975853 4.496158 6.587869 6.361200 4.933279 2.439048 4.284124 0.000000 6.200469 12.505969 4.035411 2.796273 8.543121 2.133779 3.215767 2.132946 3.388726 4.445444 2.848394 3.794302 4.661216 5.916483 5.814780 5.027616 7.002861 6.356922 7.235186 1.078340 3.131314 9.241760 10.148144 9.345421 11.072812 10.334109 11.150919 4.505270 3.824938 2.769250 3.665648 4.666694 6.507248 6.436162 6.191776 4.488687 7.905909 6.845909 0.000000 6.406216 15.466221 4.823189 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5.114220 6.001025 5.768899 4.404275 4.557204 4.079817 2.998202 8.832744 11.098513 4.281068 0.000000 9.459889 2.844551 10.451517 9.783283 4.494392 11.650937 12.624126 13.556584 9.595650 10.634845 10.269143 10.075525 8.155230 10.198816 7.979848 7.127427 6.807076 5.776941 5.582369 12.279038 13.688541 3.379952 2.142294 3.859204 1.081032 3.386056 2.143815 11.722601 10.309779 9.825387 10.896971 9.263508 10.743796 10.578799 9.127245 7.517628 6.980494 5.086438 11.855556 14.669414 2.473319 4.941497 0.000000 8.346757 2.842223 8.562942 8.031376 4.543088 10.491326 11.408136 12.166021 8.090229 8.218826 9.288598 7.726590 6.860319 7.431650 6.894801 5.930524 6.054072 4.926463 4.997226 11.002611 12.335646 3.379918 3.856217 2.140718 3.385471 1.081112 2.144321 9.207929 9.543830 9.174096 8.428888 6.701320 8.049378 7.448614 6.432664 6.220979 6.436438 4.423313 10.609425 13.262715 4.937988 2.460876 4.278073 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4231148 0.0638869 0.0617694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.622729 0.000000 3.047776 10.977456 0.000000 4.602191 10.276098 2.281220 0.000000 5.020038 5.905544 6.359480 6.356514 0.000000 4.466240 12.619010 2.894018 2.835737 7.846506 0.000000 4.560482 13.639816 3.225539 3.911958 8.640709 1.359263 0.000000 6.518255 14.303929 4.439043 4.095243 9.904588 2.194877 2.265506 0.000000 3.195456 10.334298 1.414165 1.428567 5.717011 2.480207 3.346369 4.318997 0.000000 4.466204 11.546360 1.439364 2.312756 7.451591 3.218904 3.507201 4.052760 2.323725 0.000000 3.431239 11.345479 2.455546 2.381829 6.421607 1.449575 2.450278 3.604436 1.546220 3.303751 0.000000 5.149741 10.650580 2.292442 1.431591 7.088858 3.580226 4.333602 4.358899 2.312905 1.524734 3.467578 0.000000 2.772150 9.015513 2.410192 2.440828 4.187211 3.821236 4.662659 5.793427 1.530177 3.513754 2.531118 3.312694 0.000000 5.002757 11.818360 2.407099 3.667853 7.975204 4.620361 4.636585 5.264016 3.597415 1.513836 4.686083 2.577372 4.467771 0.000000 1.759260 9.047998 3.007343 3.766427 3.629786 4.572519 5.141278 6.675499 2.588075 4.343308 3.245623 4.492505 1.403181 5.044855 0.000000 4.039787 7.879702 3.535149 2.736967 3.684029 4.744973 5.779121 6.548847 2.525112 4.324142 3.501698 3.634091 1.397361 5.245949 2.388809 0.000000 2.683441 8.019288 4.322536 4.868177 2.347605 5.894022 6.502787 8.012067 3.863151 5.592147 4.509525 5.588852 2.437917 6.161781 1.390196 2.767514 0.000000 4.540809 6.662061 4.715670 4.120466 2.440372 6.032438 7.025630 7.907401 3.826760 5.583569 4.701994 4.924400 2.443806 6.336673 2.783504 1.390535 2.415607 0.000000 3.993116 6.749211 5.024223 5.005435 1.376064 6.515074 7.329011 8.551577 4.343199 6.113892 5.108328 5.763599 2.813972 6.727935 2.405631 2.396977 1.392054 1.392848 0.000000 5.744581 13.072978 3.740170 3.009578 8.713038 1.352803 2.214048 1.320430 3.275239 3.584934 2.527586 3.611501 4.673985 5.004163 5.649137 5.331975 6.932269 6.675275 7.371467 0.000000 5.844437 14.568364 4.111183 4.472017 9.799574 2.091560 1.322063 1.364170 4.275330 3.950013 3.484471 4.689105 5.715313 5.006461 6.346508 6.710225 7.718613 8.025554 8.461705 2.096320 0.000000 6.262986 4.523814 7.231904 6.974603 1.383805 8.798779 9.681191 10.758477 6.570265 8.165305 7.406569 7.610925 5.075072 8.622247 4.767125 4.268113 3.590602 2.895383 2.389840 9.537948 10.773002 0.000000 7.365373 4.022454 8.430748 7.991104 2.373542 9.739895 10.683844 11.697083 7.642310 9.374226 8.331958 8.738185 6.161367 9.921973 5.883975 5.267758 4.688643 3.882296 3.493655 10.434731 11.771052 1.390615 0.000000 6.652098 4.021703 7.208403 6.963229 2.423546 9.088490 9.955798 10.930099 6.707938 7.965173 7.777304 7.355395 5.304051 8.233648 5.146766 4.442132 4.134897 3.214680 3.000253 9.753949 10.980063 1.393965 2.420642 0.000000 8.631293 2.727675 9.470881 8.889680 3.652891 10.848514 11.840662 12.721572 8.695671 10.297242 9.475315 9.544032 7.256788 10.779507 7.100555 6.233942 5.948800 4.873134 4.695535 11.451710 12.877054 2.407716 1.392998 2.794842 0.000000 8.027780 2.727517 8.394975 7.970529 3.683711 10.261062 11.182041 12.012830 7.880362 9.026255 8.985205 8.288590 6.538373 9.242447 6.498292 5.546566 5.519626 4.353207 4.336764 10.827657 12.151621 2.407469 2.792828 1.391254 2.423959 0.000000 8.909111 1.758532 9.442493 8.867883 4.147208 11.073140 12.055572 12.855266 8.788285 10.128655 9.756019 9.329544 7.406589 10.461994 7.350333 6.340239 6.282084 5.054153 5.020933 11.619952 13.039880 2.765290 2.403444 2.404600 1.391323 1.393013 0.000000 4.942228 12.528433 2.075061 2.738563 8.306785 2.725537 2.801164 3.111967 2.801014 1.096089 3.288323 2.162874 4.213403 2.158510 5.033873 5.085408 6.360624 6.407047 6.947144 2.918724 2.981834 9.080116 10.246016 8.960930 11.205693 10.037057 11.098646 0.000000 2.727282 11.593027 2.757492 3.334189 6.295588 2.059822 2.539598 4.227164 2.176478 3.871832 1.086719 4.308893 2.767013 5.079551 2.982012 3.931315 4.219906 4.946329 5.056889 3.341287 3.784106 7.421303 8.343408 7.898036 9.573026 9.182109 9.936233 3.871028 0.000000 4.096415 11.017320 3.369586 2.602630 6.266652 2.081341 3.269418 3.992590 2.154407 4.126585 1.091254 3.931890 2.754498 5.561401 3.577159 3.351530 4.642680 4.470810 5.012523 2.762716 4.142212 7.186028 7.969976 7.662402 9.089087 8.814157 9.457529 4.139402 1.779278 0.000000 6.162115 11.268371 3.240462 2.050555 8.026771 3.885082 4.644457 4.115884 3.197859 2.204843 4.079155 1.090115 4.286528 3.132671 5.525643 4.470861 6.618122 5.762469 6.714206 3.523068 4.703172 8.474286 9.545096 8.187585 10.283387 9.028964 10.036177 2.425065 5.019477 4.432324 0.000000 5.335898 9.826823 2.754618 2.085370 6.651219 4.563447 5.309223 5.456152 2.827633 2.177058 4.216946 1.097282 3.360329 2.698390 4.476685 3.429069 5.379878 4.543912 5.403296 4.678528 5.746607 7.029569 8.197570 6.609099 8.908182 7.464080 8.568383 3.062579 4.973655 4.621717 1.792638 0.000000 4.825462 12.517800 2.673735 4.403072 8.361054 4.784212 4.499307 5.433357 4.042632 2.149482 4.925495 3.503051 4.907881 1.091266 5.240696 5.879416 6.383923 6.930421 7.140411 5.326359 4.908170 9.121707 10.439889 8.800093 11.368865 9.878497 11.104020 2.485828 5.115621 5.912844 4.070551 3.722346 0.000000 6.084731 12.367370 3.358747 4.183631 8.878018 5.188243 5.197793 5.416835 4.411588 2.152052 5.448359 2.884346 5.368074 1.093653 6.064654 6.007744 7.166213 7.124717 7.634381 5.316650 5.309783 9.432348 10.719836 8.954012 11.500638 9.868391 11.102369 2.503190 5.952363 6.266680 3.075042 2.994074 1.771170 0.000000 4.888146 10.940210 2.655079 3.857243 7.318746 5.267801 5.420109 6.162385 3.741108 2.154676 5.051278 2.811232 4.247031 1.092606 4.731900 4.887870 5.673134 5.813907 6.151226 5.736059 5.936081 7.877686 9.210252 7.381284 10.010115 8.351626 9.615397 3.066681 5.404060 5.855888 3.528752 2.505415 1.773252 1.780691 0.000000 4.901049 8.092472 3.770728 2.301755 4.572948 4.673174 5.832330 6.216627 2.678150 4.233794 3.636153 3.211070 2.131657 5.252621 3.366474 1.081852 3.849348 2.141427 3.378041 4.985729 6.589614 4.950231 5.849219 4.998392 6.666962 5.926249 6.687935 4.927770 4.318163 3.363497 3.850886 3.034632 6.024557 5.855198 4.981768 0.000000 2.801589 8.318799 5.032610 5.851209 2.545752 6.615090 7.072794 8.762902 4.740548 6.357689 5.264127 6.518724 3.418769 6.803765 2.154646 3.848970 1.081484 3.391169 2.142507 7.744146 8.339243 3.861347 4.879242 4.490580 6.171330 5.867311 6.575097 7.100152 4.790732 5.458474 7.571211 6.313297 6.886758 7.846427 6.296836 4.930809 0.000000 5.622524 5.838341 5.615068 4.711299 2.714016 6.819254 7.897349 8.577489 4.677225 6.334091 5.542634 5.475517 3.419364 7.075156 3.865353 2.152122 3.398737 1.081898 2.155080 7.317711 8.824266 2.652862 3.420015 2.881627 4.197272 3.763629 4.327718 7.162048 5.885515 5.184787 6.195188 5.005559 7.760077 7.770647 6.515139 2.472602 4.287023 0.000000 6.209451 12.557097 4.151986 2.780679 8.545511 2.136330 3.238702 2.149359 3.416017 3.942022 2.852224 3.527549 4.670742 5.402132 5.809800 5.048076 6.993281 6.369047 7.229766 1.078047 3.154382 9.253545 10.076949 9.455452 11.017289 10.444036 11.174383 3.469062 3.825076 2.733300 3.299526 4.520019 5.902566 5.654502 6.021517 4.520342 7.892393 6.876070 0.000000 6.473700 15.542525 4.859734 5.461514 10.699229 3.131992 2.100368 2.154831 5.217179 4.625808 4.471340 5.526501 6.641617 5.452540 7.169791 7.698343 8.547086 9.001792 9.371301 3.137465 1.079236 11.704942 12.732504 11.893150 13.855077 13.081501 14.004046 3.605463 4.632822 5.175199 5.504748 6.558653 5.185983 5.673041 6.447428 7.612388 9.096187 9.829703 4.167210 0.000000 7.358340 4.888143 8.668966 8.240388 2.576727 9.728666 10.662083 11.734275 7.801594 9.704821 8.301009 9.122193 6.328404 10.358103 5.966584 5.530547 4.761276 4.198019 3.699264 10.463028 11.779636 2.138970 1.082773 3.393875 2.160700 3.875409 3.393580 10.507871 8.231911 7.870219 9.935481 8.693306 10.824272 11.202499 9.721313 6.154706 4.863498 3.852718 10.124297 12.739867 0.000000 6.050368 4.881191 6.441218 6.391224 2.667636 8.551907 9.343735 10.353926 6.106395 7.150092 7.298100 6.632172 4.772748 7.295661 4.618904 4.062008 3.758139 3.051834 2.844270 9.238454 10.351211 2.149152 3.398035 1.082941 3.877711 2.153774 3.391425 8.181176 7.425385 7.320246 7.501571 5.838436 7.844088 8.012771 6.400384 4.652656 4.160470 2.982484 9.011030 11.224168 4.279840 0.000000 9.514124 2.863344 10.421096 9.753815 4.525583 11.645560 12.667413 13.512937 9.579478 11.260758 10.269036 10.472716 8.151116 11.798356 7.998065 7.108768 6.836909 5.761377 5.599620 12.223916 13.700505 3.392598 2.154847 3.877050 1.082245 3.401828 2.148927 12.140645 10.359145 9.808006 11.180619 9.869921 12.392888 12.517495 11.052047 7.499862 7.021366 5.046065 11.751372 14.693393 2.501208 4.959931 0.000000 8.529797 2.861353 8.639603 8.233693 4.570495 10.666241 11.563813 12.316577 8.241240 9.133075 9.461582 8.374812 6.996703 9.208589 7.036359 6.021456 6.168775 4.974302 5.063984 11.177299 12.477225 3.393003 3.875104 2.152916 3.401215 1.082329 2.149888 10.175788 9.716356 9.358033 9.067922 7.459399 9.879145 9.748287 8.264532 6.309272 6.544496 4.403946 10.790764 13.384003 4.957712 2.490413 4.290096 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111821 0.0614319 0.0589134 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= 716 716 716 716 716 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 2680.8576127312 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 -0.0514279684 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.1874435375 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 -0.0518098321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.2499824300 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 -0.0518738211 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.4112139805 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 -0.0518080376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.8955925734 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 -0.0517919788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.9975973102 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 -0.0517671976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.3894766403 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 -0.0517253436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4801654069 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 -0.0516674485 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.4543509558 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 -0.0515942551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.1072628638 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 -0.0514350356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.8446293008 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 -0.0513406335 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2709.1769725382 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 -0.0518255345 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.3111206928 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 -0.0511039053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.6846377485 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 -0.0511894623 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.8042135828 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 -0.0512063705 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.1467548885 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 -0.0516099002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.0707906686 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 -0.0509476629 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.2280613612 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 -0.0513189362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.7406386147 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 -0.0521127958 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.6717302536 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 -0.0516509605 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9719448491 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 -0.0512011748 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.9091141185 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 -0.0523069376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8904685211 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 -0.0518020456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6296888792 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 -0.0517785662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.1279363621 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 -0.0518843789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8349167337 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 -0.0518242413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.5430939911 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 -0.0519501618 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2039266732 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 -0.0519040717 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.0937321851 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 -0.0519130101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.0609834236 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 -0.0518760277 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3112698664 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 -0.0519247858 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3260117360 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 -0.0519273766 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3333550851 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 -0.0519306330 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3287387063 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 -0.0519314381 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2989934986 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 -0.0519300304 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3416705842 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 -0.0519321768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.0688271619 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 -0.0519185343 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2700.1089077861 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 -0.0528146046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2681.1627816345 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 -0.0521129071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4281170202 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 -0.0519344026 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3520512023 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 -0.0519604610 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8780589885 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 -0.0519931200 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6039243354 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 -0.0520158921 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4399351403 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 -0.0519252997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8926549861 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 -0.0519026744 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.8469150373 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 -0.0515470901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.3394374660 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 -0.0518112067 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5063551872 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 -0.0518742146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2592364801 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 -0.0519842830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6826905197 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 -0.0519210580 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6956820531 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 -0.0519256297 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6758351072 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 -0.0519260238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6349126646 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 -0.0519212282 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6304701194 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 -0.0519209984 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= 1.19D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.09D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33216042261 -2044.57101483496 -0.238854412350 -2044.88733530365 -0.316320468693 -2044.91292460663 -0.025589302982 -2044.93495435527 -0.022029748631 -2044.93572145653 -0.000767101268 -2044.93583813306 -0.000116676523 -2044.93584667938 -0.000008546325 -2044.93584730531 -0.000000625923 -2044.93584752753 -0.000000222225 -2044.93584754048 -0.000000012947 -2044.93584754228 -0.000000001803 -2044.93584754263 -0.000000000346 -2044.93584754245 0.000000000175 -2044.93584754244 0.000000000013 -2044.93584754264 -0.000000000198 -2044.93584754 16 2.039055680157e+03 -1.022541112075e+04 3.432780101098e+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. -1.60879023e+00 -6.11876388e-01 2.26466932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008369882 -0.003003607 0.012219965 -0.009972307 -0.004038162 -0.009969050 0.008812895 -0.003543333 0.011528152 -0.000156938 0.012719876 -0.010117929 -0.003890651 0.000390319 0.011871931 -0.011923074 0.001044801 -0.003390385 0.001011414 -0.007206271 0.018003476 0.012291778 0.005003118 -0.007987579 -0.009301793 0.006090763 0.006878115 0.004239605 -0.008150170 -0.007515884 -0.006154142 0.003116277 0.004185962 0.002294014 -0.007259169 -0.009699521 -0.001093391 0.000645416 -0.000648438 -0.001475703 -0.004626102 0.001007181 -0.003603417 0.000571965 -0.003050471 0.000052157 0.002461355 -0.005174992 -0.002029082 -0.001682914 0.004134508 -0.002584321 0.002359920 -0.004413114 0.007029303 0.000142909 -0.001039523 -0.009034368 0.005416476 -0.013505790 0.017107191 -0.000279959 0.005832174 -0.004708186 -0.000714395 -0.005547707 -0.002028317 0.003062846 0.003700622 0.004239711 -0.003318978 -0.000292620 -0.004696929 0.002929392 0.000826902 0.002352801 -0.003799012 -0.003264778 0.004361167 0.001711941 0.004388688 0.000342513 0.000934478 0.000703443 0.000403092 -0.001745380 -0.000112133 -0.000043417 -0.000417937 -0.001818611 0.000469160 0.001132951 0.000023729 -0.001103123 0.000390104 0.001047908 0.001092879 0.000183258 0.001816490 0.000647172 -0.000801922 -0.002279920 -0.001420481 0.001380901 0.000532972 0.001940554 0.000148117 -0.000462822 -0.000820301 -0.000187825 -0.000072064 -0.001087206 -0.000746640 0.000455558 -0.000974800 -0.001025845 0.000272198 0.000492129 -0.000068473 0.000368743 0.001090442 0.000511960 0.000994891 0.000840597 0.000854894 0.000905421 -0.001115373 0.000156350 -0.000410872 -0.000263137 -0.000744289 -0.000924826 0.018003476 0.005114632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94275939952 -2044.94288884343 -0.000129443913 -2044.94288845695 0.000000386479 -2044.94289017243 -0.000001715478 -2044.94289023198 -0.000000059553 -2044.94289024628 -0.000000014293 -2044.94289024933 -0.000000003054 -2044.94289024956 -0.000000000226 -2044.94289024941 0.000000000142 -2044.94289024948 -0.000000000071 -2044.94289024957 -0.000000000082 -2044.94289025 11 2.038243339005e+03 -1.015487194231e+04 3.398107163932e+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) PT369432.500S Tue Jul 6 00:21:04 2021 -1.03056688e+00 -7.12106562e-01 7.59675239e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9428902 5.887E-9 2.357E-6 -9.6153867,6.4645538,3.1508329,-14.7049309,-7.4062566,2.5387039 C01 [X(C19H17Cl2N3O3)] -0.8403088 -0.4081034 -0.8380141 0.000000652 -0.000001661 0.000000553 -0.000000821 0.000000374 -0.000000017 -0.000002697 0.000005532 -0.000001482 0.000004884 -0.000001540 -0.000005663 0.000001023 -0.000000661 -0.000000277 -0.000000229 0.000002764 -0.000002430 0.000000265 -0.000001950 0.000000594 0.000001078 -0.000000745 0.000001729 0.000001348 -0.000008334 0.000004595 0.000002317 0.000000028 -0.000002235 0.000000289 0.000000808 0.000001108 -0.000005494 0.000005255 0.000004039 0.000001714 0.000000984 -0.000004513 0.000000610 0.000000687 0.000000417 -0.000004796 0.000000446 0.000000842 0.000003001 0.000000720 0.000000855 0.000002353 0.000000818 0.000003041 -0.000001486 -0.000002245 0.000001426 -0.000002975 -0.000002741 -0.000004212 -0.000001736 -0.000003364 0.000002478 -0.000002070 0.000002143 -0.000002620 0.000003432 -0.000005134 0.000000604 -0.000004903 0.000001267 -0.000002475 0.000002844 0.000004052 0.000005198 0.000001032 0.000002886 0.000004997 -0.000005938 0.000001514 -0.000003932 0.000004893 -0.000004384 -0.000001500 0.000000165 0.000002100 0.000001094 -0.000000158 -0.000000903 0.000000253 -0.000000441 0.000000311 0.000000331 0.000000373 0.000000809 -0.000000356 -0.000000682 0.000000217 -0.000000618 -0.000000220 -0.000000014 -0.000000843 0.000000081 0.000000491 -0.000000730 -0.000000002 -0.000000109 -0.000001069 0.000000323 -0.000000230 -0.000000195 -0.000000149 -0.000000867 -0.000000105 0.000000645 0.000000738 0.000000225 0.000000058 0.000001005 0.000000675 -0.000000234 -0.000000351 0.000000182 0.000000467 -0.000000808 0.000000550 0.000000983 0.000000581 -0.000000372 -0.000000265 -0.000000624 -0.000000251 0.000000466 0.000000132 0.000000112 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-CIBELES05 PAULAPLA Optimization difenoconazole_RR CONF99 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 CONF99 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/CONF99/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 1.7593 1.7585 1.4142 1.4394 1.4286 1.4316 1.3761 1.3838 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5462 1.5302 1.5247 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4032 1.3974 1.0913 1.0937 1.0926 1.3902 1.3905 1.0819 1.3921 1.0815 1.3928 1.0819 1.078 1.0792 1.3906 1.394 1.393 1.0828 1.3913 1.0829 1.3913 1.0822 1.393 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0399 107.931 119.9768 121.4316 109.4458 128.7966 102.5209 102.6681 106.733 112.0115 109.8241 106.3216 111.1213 110.7218 101.282 109.165 109.1042 116.0365 110.157 110.5711 111.726 107.7528 109.1892 110.2889 108.3041 109.5595 102.8994 108.0477 110.4033 113.9258 111.2129 110.0751 123.7824 119.1361 117.0746 110.1418 110.2036 110.4748 108.3158 108.579 109.0744 122.0633 116.3779 121.5587 122.4641 118.0323 119.5035 119.6821 120.8124 119.5054 118.8973 120.5097 120.5928 116.0073 123.6094 120.3144 110.3757 122.604 127.0169 114.9878 121.6868 123.3227 117.6318 121.4955 120.7553 119.7564 119.1962 121.0469 119.6224 119.8548 120.5227 119.3571 120.5303 120.1121 119.4552 120.4895 120.0527 119.5321 119.418 121.0499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12.0215 -103.9588 132.5763 -28.6309 -151.5319 87.5343 11.4109 131.1358 -108.3096 -28.5576 -149.3685 90.2085 -155.0445 27.972 -130.0184 53.8915 174.3832 0.395 -95.7316 25.5676 144.4902 76.9886 -161.7122 -42.7896 -0.4301 178.935 -173.8459 5.5192 -0.2471 179.1766 0.2573 -179.0728 0.0007 -179.4124 55.8181 -64.0002 176.1159 -60.4114 179.7703 59.8864 178.7766 58.9583 -60.9257 52.9423 -128.0345 170.8047 -10.1722 -71.2752 107.748 34.2766 150.9765 -83.9225 152.3125 -90.9876 34.1134 -81.111 35.5889 160.6899 -61.508 179.0434 58.439 -175.1047 65.4466 -55.1577 58.5268 -60.9219 178.4738 -0.0662 -179.8966 -179.1079 1.0616 -179.8019 0.0812 -0.7137 179.1693 179.5458 -0.3603 -0.6146 179.4793 -0.0819 179.7777 -179.9634 -0.1037 -177.3156 -0.2257 2.5917 179.6817 177.4248 0.5653 -2.4348 -179.2942 -176.3543 3.4026 -0.2337 179.5232 176.6056 -3.4365 0.6366 -179.4054 -0.3065 179.9496 179.9412 0.1972 -0.4924 -179.9104 179.5499 0.1319 -179.6144 0.4488 0.1306 -179.8061 -179.9841 -0.0473 -0.5636 179.3732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00240 0.00352 0.00402 0.00615 0.00791 0.00842 0.00868 0.01296 0.01357 0.01689 0.01743 0.01773 0.01820 0.01846 0.02102 0.02150 0.02300 0.02342 0.02483 0.02487 0.02617 0.02734 0.02736 0.02934 0.02944 0.03114 0.03499 0.03677 0.03780 0.04210 0.04266 0.04462 0.04545 0.04747 0.05090 0.05236 0.05769 0.05943 0.07211 0.07254 0.08296 0.09011 0.09508 0.09911 0.10502 0.10764 0.10845 0.11115 0.11266 0.11368 0.11476 0.11567 0.11578 0.11714 0.12219 0.12328 0.12553 0.14972 0.15328 0.15900 0.15988 0.16138 0.17491 0.17662 0.17818 0.18328 0.19345 0.19486 0.19898 0.20865 0.21036 0.21372 0.21731 0.21997 0.23309 0.24527 0.24572 0.24786 0.24922 0.25467 0.25862 0.28202 0.28975 0.29782 0.30158 0.30836 0.31272 0.31754 0.32575 0.33398 0.33516 0.33706 0.33981 0.34057 0.34380 0.34422 0.35184 0.35241 0.35844 0.35942 0.36107 0.36203 0.36306 0.36369 0.36520 0.36791 0.37101 0.37248 0.38192 0.39397 0.40806 0.41208 0.41227 0.42959 0.44486 0.45761 0.46342 0.46497 0.46759 0.48622 0.50852 0.50994 0.51759 0.52055 0.60048 Angle between quadratic step and forces= 66.76 degrees. 1 2 0.00021317 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32452 3.32314 2.67238 2.72000 2.69960 2.70532 2.60038 2.61501 2.56863 2.73930 2.55643 2.49834 2.49525 2.57791 2.92193 2.89162 2.88133 2.86074 2.07131 2.05360 2.06217 2.06002 2.07356 2.65163 2.64063 2.06219 2.06671 2.06473 2.62709 2.62773 2.04440 2.63060 2.04371 2.63210 2.04449 2.03721 2.03946 2.62788 2.63421 2.63239 2.04614 2.62909 2.04646 2.62922 2.04515 2.63241 2.04531 1.90311 1.88375 2.09399 2.11938 1.91019 2.24792 1.78933 1.79190 1.86284 1.95497 1.91679 1.85566 1.93943 1.93246 1.76770 1.90529 1.90423 2.02522 1.92260 1.92983 1.94999 1.88064 1.90571 1.92490 1.89026 1.91217 1.79593 1.88579 1.92690 1.98838 1.94103 1.92117 2.16041 2.07932 2.04334 1.92234 1.92341 1.92815 1.89047 1.89506 1.90371 2.13041 2.03118 2.12160 2.13740 2.06005 2.08573 2.08885 2.10857 2.08576 2.07515 2.10329 2.10474 2.02471 2.15739 2.09988 1.92642 2.13984 2.21686 2.00692 2.12383 2.15239 2.05306 2.12050 2.10758 2.09014 2.08037 2.11267 2.08780 2.09186 2.10352 2.08317 2.10365 2.09635 2.08489 2.10294 2.09532 2.08623 2.08424 2.11272 0.20982 -1.81442 2.31389 -0.49970 -2.64473 1.52776 0.19916 2.28875 -1.89036 -0.49842 -2.60697 1.57444 -2.70604 0.48820 -2.26925 0.94058 3.04356 0.00689 -1.67083 0.44624 2.52183 1.34370 -2.82241 -0.74682 -0.00751 3.12301 -3.03418 0.09633 -0.00431 3.12722 0.00449 -3.12541 0.00001 -3.13134 0.97421 -1.11701 3.07380 -1.05438 3.13758 1.04521 3.12024 1.02902 -1.06335 0.92402 -2.23462 2.98110 -0.17754 -1.24399 1.88056 0.59824 2.63504 -1.46472 2.65835 -1.58803 0.59539 -1.41565 0.62114 2.80457 -1.07352 3.12490 1.01995 -3.05615 1.14226 -0.96268 1.02148 -1.06329 3.11495 -0.00116 -3.13979 -3.12602 0.01853 -3.13814 0.00142 -0.01246 3.12709 3.13367 -0.00629 -0.01073 3.13250 -0.00143 3.13771 -3.14095 -0.00181 -3.09474 -0.00394 0.04523 3.13604 3.09665 0.00987 -0.04249 -3.12927 -3.07796 0.05939 -0.00408 3.13327 3.08235 -0.05998 0.01111 -3.13122 -0.00535 3.14071 3.14057 0.00344 -0.00859 -3.14003 3.13374 0.00230 -3.13486 0.00783 0.00228 -3.13821 -3.14132 -0.00083 -0.00984 3.13065 0.00000 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-0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00012 -0.00009 -0.00020 -0.00021 -0.00009 0.00002 0.00009 0.00008 0.00010 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00010 0.00012 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00000 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00005 0.00005 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 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0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00012 -0.00009 -0.00020 -0.00021 -0.00009 0.00002 0.00009 0.00008 0.00010 -0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00010 0.00012 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00000 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00005 0.00005 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 0.00005 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.32453 3.32315 2.67235 2.72001 2.69962 2.70529 2.60038 2.61500 2.56864 2.73930 2.55642 2.49834 2.49525 2.57790 2.92194 2.89161 2.88133 2.86073 2.07131 2.05360 2.06217 2.06002 2.07357 2.65164 2.64062 2.06219 2.06670 2.06473 2.62708 2.62774 2.04440 2.63061 2.04371 2.63210 2.04449 2.03721 2.03946 2.62790 2.63420 2.63237 2.04614 2.62911 2.04646 2.62923 2.04515 2.63240 2.04530 1.90310 1.88374 2.09402 2.11937 1.91019 2.24792 1.78932 1.79189 1.86284 1.95497 1.91682 1.85565 1.93943 1.93245 1.76769 1.90528 1.90422 2.02523 1.92261 1.92984 1.94997 1.88065 1.90572 1.92490 1.89027 1.91218 1.79594 1.88579 1.92691 1.98837 1.94103 1.92117 2.16041 2.07932 2.04333 1.92233 1.92341 1.92815 1.89047 1.89506 1.90370 2.13040 2.03117 2.12161 2.13740 2.06005 2.08573 2.08885 2.10858 2.08576 2.07515 2.10328 2.10475 2.02468 2.15742 2.09988 1.92642 2.13985 2.21686 2.00692 2.12383 2.15239 2.05304 2.12052 2.10758 2.09014 2.08036 2.11268 2.08780 2.09187 2.10352 2.08317 2.10366 2.09634 2.08489 2.10293 2.09532 2.08622 2.08425 2.11272 0.20985 -1.81437 2.31394 -0.49974 -2.64477 1.52772 0.19915 2.28874 -1.89040 -0.49844 -2.60698 1.57442 -2.70616 0.48811 -2.26945 0.94037 3.04347 0.00691 -1.67074 0.44632 2.52192 1.34367 -2.82246 -0.74685 -0.00752 3.12301 -3.03408 0.09645 -0.00432 3.12722 0.00450 -3.12542 0.00001 -3.13135 0.97420 -1.11702 3.07378 -1.05439 3.13758 1.04520 3.12025 1.02903 -1.06335 0.92407 -2.23462 2.98117 -0.17752 -1.24395 1.88054 0.59827 2.63507 -1.46470 2.65838 -1.58801 0.59540 -1.41561 0.62119 2.80460 -1.07346 3.12495 1.02001 -3.05608 1.14233 -0.96261 1.02153 -1.06324 3.11500 -0.00124 -3.13985 -3.12606 0.01851 -3.13808 0.00147 -0.01245 3.12710 3.13370 -0.00626 -0.01071 3.13251 -0.00143 3.13769 -3.14095 -0.00183 -3.09471 -0.00394 0.04527 3.13604 3.09661 0.00986 -0.04250 -3.12925 -3.07797 0.05938 -0.00407 3.13328 3.08236 -0.05998 0.01111 -3.13124 -0.00536 3.14071 3.14056 0.00345 -0.00860 -3.14003 3.13375 0.00232 -3.13486 0.00783 0.00227 -3.13822 -3.14131 -0.00082 -0.00983 3.13065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000874 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.250860e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7593 1.7585 1.4142 1.4394 1.4286 1.4316 1.3761 1.3838 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5462 1.5302 1.5247 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4032 1.3974 1.0913 1.0937 1.0926 1.3902 1.3905 1.0819 1.3921 1.0815 1.3928 1.0819 1.078 1.0792 1.3906 1.394 1.393 1.0828 1.3913 1.0829 1.3913 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.0399 107.931 119.9768 121.4316 109.4458 128.7966 102.5209 102.6681 106.733 112.0115 109.8241 106.3216 111.1213 110.7218 101.282 109.165 109.1042 116.0365 110.157 110.5711 111.726 107.7528 109.1892 110.2889 108.3041 109.5595 102.8994 108.0477 110.4033 113.9258 111.2129 110.0751 123.7824 119.1361 117.0746 110.1418 110.2036 110.4748 108.3158 108.579 109.0744 122.0633 116.3779 121.5587 122.4641 118.0323 119.5035 119.6821 120.8124 119.5054 118.8973 120.5097 120.5928 116.0073 123.6094 120.3144 110.3757 122.604 127.0169 114.9878 121.6868 123.3227 117.6318 121.4955 120.7553 119.7564 119.1962 121.0469 119.6224 119.8548 120.5227 119.3571 120.5303 120.1121 119.4552 120.4895 120.0527 119.5321 119.418 121.0499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12.0215 -103.9588 132.5763 -28.6309 -151.5319 87.5343 11.4109 131.1358 -108.3096 -28.5576 -149.3685 90.2085 -155.0445 27.972 -130.0184 53.8915 174.3832 0.395 -95.7316 25.5676 144.4902 76.9886 -161.7122 -42.7896 -0.4301 178.935 -173.8459 5.5192 -0.2471 179.1766 0.2573 -179.0728 0.0007 -179.4124 55.8181 -64.0002 176.1159 -60.4114 179.7703 59.8864 178.7766 58.9583 -60.9257 52.9423 -128.0345 170.8047 -10.1722 -71.2752 107.748 34.2766 150.9765 -83.9225 152.3125 -90.9876 34.1134 -81.111 35.5889 160.6899 -61.508 179.0434 58.439 -175.1047 65.4466 -55.1577 58.5268 -60.9219 178.4738 -0.0662 -179.8966 -179.1079 1.0616 -179.8019 0.0812 -0.7137 179.1693 179.5458 -0.3603 -0.6146 179.4793 -0.0819 179.7777 -179.9634 -0.1037 -177.3156 -0.2257 2.5917 179.6817 177.4248 0.5653 -2.4348 -179.2942 -176.3543 3.4026 -0.2337 179.5232 176.6056 -3.4365 0.6366 -179.4054 -0.3065 179.9496 179.9412 0.1972 -0.4924 -179.9104 179.5499 0.1319 -179.6144 0.4488 0.1306 -179.8061 -179.9841 -0.0473 -0.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6304701194 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 -0.0519209984 0.000000 10.622729 0.000000 3.047776 10.977456 0.000000 4.602191 10.276098 2.281220 0.000000 5.020038 5.905544 6.359480 6.356514 0.000000 4.466240 12.619010 2.894018 2.835737 7.846506 0.000000 4.560482 13.639816 3.225539 3.911958 8.640709 1.359263 0.000000 6.518255 14.303929 4.439043 4.095243 9.904588 2.194877 2.265506 0.000000 3.195456 10.334298 1.414165 1.428567 5.717011 2.480207 3.346369 4.318997 0.000000 4.466204 11.546360 1.439364 2.312756 7.451591 3.218904 3.507201 4.052760 2.323725 0.000000 3.431239 11.345479 2.455546 2.381829 6.421607 1.449575 2.450278 3.604436 1.546220 3.303751 0.000000 5.149741 10.650580 2.292442 1.431591 7.088858 3.580226 4.333602 4.358899 2.312905 1.524734 3.467578 0.000000 2.772150 9.015513 2.410192 2.440828 4.187211 3.821236 4.662659 5.793427 1.530177 3.513754 2.531118 3.312694 0.000000 5.002757 11.818360 2.407099 3.667853 7.975204 4.620361 4.636585 5.264016 3.597415 1.513836 4.686083 2.577372 4.467771 0.000000 1.759260 9.047998 3.007343 3.766427 3.629786 4.572519 5.141278 6.675499 2.588075 4.343308 3.245623 4.492505 1.403181 5.044855 0.000000 4.039787 7.879702 3.535149 2.736967 3.684029 4.744973 5.779121 6.548847 2.525112 4.324142 3.501698 3.634091 1.397361 5.245949 2.388809 0.000000 2.683441 8.019288 4.322536 4.868177 2.347605 5.894022 6.502787 8.012067 3.863151 5.592147 4.509525 5.588852 2.437917 6.161781 1.390196 2.767514 0.000000 4.540809 6.662061 4.715670 4.120466 2.440372 6.032438 7.025630 7.907401 3.826760 5.583569 4.701994 4.924400 2.443806 6.336673 2.783504 1.390535 2.415607 0.000000 3.993116 6.749211 5.024223 5.005435 1.376064 6.515074 7.329011 8.551577 4.343199 6.113892 5.108328 5.763599 2.813972 6.727935 2.405631 2.396977 1.392054 1.392848 0.000000 5.744581 13.072978 3.740170 3.009578 8.713038 1.352803 2.214048 1.320430 3.275239 3.584934 2.527586 3.611501 4.673985 5.004163 5.649137 5.331975 6.932269 6.675275 7.371467 0.000000 5.844437 14.568364 4.111183 4.472017 9.799574 2.091560 1.322063 1.364170 4.275330 3.950013 3.484471 4.689105 5.715313 5.006461 6.346508 6.710225 7.718613 8.025554 8.461705 2.096320 0.000000 6.262986 4.523814 7.231904 6.974603 1.383805 8.798779 9.681191 10.758477 6.570265 8.165305 7.406569 7.610925 5.075072 8.622247 4.767125 4.268113 3.590602 2.895383 2.389840 9.537948 10.773002 0.000000 7.365373 4.022454 8.430748 7.991104 2.373542 9.739895 10.683844 11.697083 7.642310 9.374226 8.331958 8.738185 6.161367 9.921973 5.883975 5.267758 4.688643 3.882296 3.493655 10.434731 11.771052 1.390615 0.000000 6.652098 4.021703 7.208403 6.963229 2.423546 9.088490 9.955798 10.930099 6.707938 7.965173 7.777304 7.355395 5.304051 8.233648 5.146766 4.442132 4.134897 3.214680 3.000253 9.753949 10.980063 1.393965 2.420642 0.000000 8.631293 2.727675 9.470881 8.889680 3.652891 10.848514 11.840662 12.721572 8.695671 10.297242 9.475315 9.544032 7.256788 10.779507 7.100555 6.233942 5.948800 4.873134 4.695535 11.451710 12.877054 2.407716 1.392998 2.794842 0.000000 8.027780 2.727517 8.394975 7.970529 3.683711 10.261062 11.182041 12.012830 7.880362 9.026255 8.985205 8.288590 6.538373 9.242447 6.498292 5.546566 5.519626 4.353207 4.336764 10.827657 12.151621 2.407469 2.792828 1.391254 2.423959 0.000000 8.909111 1.758532 9.442493 8.867883 4.147208 11.073140 12.055572 12.855266 8.788285 10.128655 9.756019 9.329544 7.406589 10.461994 7.350333 6.340239 6.282084 5.054153 5.020933 11.619952 13.039880 2.765290 2.403444 2.404600 1.391323 1.393013 0.000000 4.942228 12.528433 2.075061 2.738563 8.306785 2.725537 2.801164 3.111967 2.801014 1.096089 3.288323 2.162874 4.213403 2.158510 5.033873 5.085408 6.360624 6.407047 6.947144 2.918724 2.981834 9.080116 10.246016 8.960930 11.205693 10.037057 11.098646 0.000000 2.727282 11.593027 2.757492 3.334189 6.295588 2.059822 2.539598 4.227164 2.176478 3.871832 1.086719 4.308893 2.767013 5.079551 2.982012 3.931315 4.219906 4.946329 5.056889 3.341287 3.784106 7.421303 8.343408 7.898036 9.573026 9.182109 9.936233 3.871028 0.000000 4.096415 11.017320 3.369586 2.602630 6.266652 2.081341 3.269418 3.992590 2.154407 4.126585 1.091254 3.931890 2.754498 5.561401 3.577159 3.351530 4.642680 4.470810 5.012523 2.762716 4.142212 7.186028 7.969976 7.662402 9.089087 8.814157 9.457529 4.139402 1.779278 0.000000 6.162115 11.268371 3.240462 2.050555 8.026771 3.885082 4.644457 4.115884 3.197859 2.204843 4.079155 1.090115 4.286528 3.132671 5.525643 4.470861 6.618122 5.762469 6.714206 3.523068 4.703172 8.474286 9.545096 8.187585 10.283387 9.028964 10.036177 2.425065 5.019477 4.432324 0.000000 5.335898 9.826823 2.754618 2.085370 6.651219 4.563447 5.309223 5.456152 2.827633 2.177058 4.216946 1.097282 3.360329 2.698390 4.476685 3.429069 5.379878 4.543912 5.403296 4.678528 5.746607 7.029569 8.197570 6.609099 8.908182 7.464080 8.568383 3.062579 4.973655 4.621717 1.792638 0.000000 4.825462 12.517800 2.673735 4.403072 8.361054 4.784212 4.499307 5.433357 4.042632 2.149482 4.925495 3.503051 4.907881 1.091266 5.240696 5.879416 6.383923 6.930421 7.140411 5.326359 4.908170 9.121707 10.439889 8.800093 11.368865 9.878497 11.104020 2.485828 5.115621 5.912844 4.070551 3.722346 0.000000 6.084731 12.367370 3.358747 4.183631 8.878018 5.188243 5.197793 5.416835 4.411588 2.152052 5.448359 2.884346 5.368074 1.093653 6.064654 6.007744 7.166213 7.124717 7.634381 5.316650 5.309783 9.432348 10.719836 8.954012 11.500638 9.868391 11.102369 2.503190 5.952363 6.266680 3.075042 2.994074 1.771170 0.000000 4.888146 10.940210 2.655079 3.857243 7.318746 5.267801 5.420109 6.162385 3.741108 2.154676 5.051278 2.811232 4.247031 1.092606 4.731900 4.887870 5.673134 5.813907 6.151226 5.736059 5.936081 7.877686 9.210252 7.381284 10.010115 8.351626 9.615397 3.066681 5.404060 5.855888 3.528752 2.505415 1.773252 1.780691 0.000000 4.901049 8.092472 3.770728 2.301755 4.572948 4.673174 5.832330 6.216627 2.678150 4.233794 3.636153 3.211070 2.131657 5.252621 3.366474 1.081852 3.849348 2.141427 3.378041 4.985729 6.589614 4.950231 5.849219 4.998392 6.666962 5.926249 6.687935 4.927770 4.318163 3.363497 3.850886 3.034632 6.024557 5.855198 4.981768 0.000000 2.801589 8.318799 5.032610 5.851209 2.545752 6.615090 7.072794 8.762902 4.740548 6.357689 5.264127 6.518724 3.418769 6.803765 2.154646 3.848970 1.081484 3.391169 2.142507 7.744146 8.339243 3.861347 4.879242 4.490580 6.171330 5.867311 6.575097 7.100152 4.790732 5.458474 7.571211 6.313297 6.886758 7.846427 6.296836 4.930809 0.000000 5.622524 5.838341 5.615068 4.711299 2.714016 6.819254 7.897349 8.577489 4.677225 6.334091 5.542634 5.475517 3.419364 7.075156 3.865353 2.152122 3.398737 1.081898 2.155080 7.317711 8.824266 2.652862 3.420015 2.881627 4.197272 3.763629 4.327718 7.162048 5.885515 5.184787 6.195188 5.005559 7.760077 7.770647 6.515139 2.472602 4.287023 0.000000 6.209451 12.557097 4.151986 2.780679 8.545511 2.136330 3.238702 2.149359 3.416017 3.942022 2.852224 3.527549 4.670742 5.402132 5.809800 5.048076 6.993281 6.369047 7.229766 1.078047 3.154382 9.253545 10.076949 9.455452 11.017289 10.444036 11.174383 3.469062 3.825076 2.733300 3.299526 4.520019 5.902566 5.654502 6.021517 4.520342 7.892393 6.876070 0.000000 6.473700 15.542525 4.859734 5.461514 10.699229 3.131992 2.100368 2.154831 5.217179 4.625808 4.471340 5.526501 6.641617 5.452540 7.169791 7.698343 8.547086 9.001792 9.371301 3.137465 1.079236 11.704942 12.732504 11.893150 13.855077 13.081501 14.004046 3.605463 4.632822 5.175199 5.504748 6.558653 5.185983 5.673041 6.447428 7.612388 9.096187 9.829703 4.167210 0.000000 7.358340 4.888143 8.668966 8.240388 2.576727 9.728666 10.662083 11.734275 7.801594 9.704821 8.301009 9.122193 6.328404 10.358103 5.966584 5.530547 4.761276 4.198019 3.699264 10.463028 11.779636 2.138970 1.082773 3.393875 2.160700 3.875409 3.393580 10.507871 8.231911 7.870219 9.935481 8.693306 10.824272 11.202499 9.721313 6.154706 4.863498 3.852718 10.124297 12.739867 0.000000 6.050368 4.881191 6.441218 6.391224 2.667636 8.551907 9.343735 10.353926 6.106395 7.150092 7.298100 6.632172 4.772748 7.295661 4.618904 4.062008 3.758139 3.051834 2.844270 9.238454 10.351211 2.149152 3.398035 1.082941 3.877711 2.153774 3.391425 8.181176 7.425385 7.320246 7.501571 5.838436 7.844088 8.012771 6.400384 4.652656 4.160470 2.982484 9.011030 11.224168 4.279840 0.000000 9.514124 2.863344 10.421096 9.753815 4.525583 11.645560 12.667413 13.512937 9.579478 11.260758 10.269036 10.472716 8.151116 11.798356 7.998065 7.108768 6.836909 5.761377 5.599620 12.223916 13.700505 3.392598 2.154847 3.877050 1.082245 3.401828 2.148927 12.140645 10.359145 9.808006 11.180619 9.869921 12.392888 12.517495 11.052047 7.499862 7.021366 5.046065 11.751372 14.693393 2.501208 4.959931 0.000000 8.529797 2.861353 8.639603 8.233693 4.570495 10.666241 11.563813 12.316577 8.241240 9.133075 9.461582 8.374812 6.996703 9.208589 7.036359 6.021456 6.168775 4.974302 5.063984 11.177299 12.477225 3.393003 3.875104 2.152916 3.401215 1.082329 2.149888 10.175788 9.716356 9.358033 9.067922 7.459399 9.879145 9.748287 8.264532 6.309272 6.544496 4.403946 10.790764 13.384003 4.957712 2.490413 4.290096 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111821 0.0614319 0.0589134 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= 1.19D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.09D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94289024949 -2044.94289025 1 2.038243339398e+03 -1.015487194126e+04 3.398107162488e+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. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 70.36% of shell-pairs survive, threshold= 0.20 IRatSp=70. 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= 3.56D+02 8.74D+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= 8.38D+01 1.19D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.86D-01 5.42D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.12D-03 3.43D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 9.56D-06 2.35D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.73D-08 9.14D-06. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.52D-11 3.70D-07. 5 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.59D-14 1.49D-08. 1 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 6.13D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.005 17.076 242.505 20.660 2.960 207.212 494.001 27.708 409.783 42.808 19.185 337.443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82039.300S Tue Jul 6 01:49:05 2021 -1.03056640e+00 -7.12106675e-01 7.59675361e-02 3.94004607e+02 1.70762898e+01 2.42504731e+02 2.06603472e+01 2.95981845e+00 2.07211568e+02 -1.3554 -0.0010 0.0022 0.0024 0.8694 2.3823 9.5599 22.5438 33.3263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5004 22.5437 33.3164 33.9566 50.7517 61.6636 70.0006 81.0698 106.3449 111.6329 124.8900 163.0379 174.0373 185.1957 188.3900 224.8357 244.6794 254.3145 271.3688 284.5187 319.1238 336.7632 354.3486 383.8082 393.8756 410.8899 421.4507 426.5976 463.1864 469.6696 488.3455 518.2958 530.8016 582.2704 605.0602 633.9297 643.4109 653.5690 672.2408 680.1894 693.3536 704.8823 725.1528 734.0496 761.3645 810.3585 819.6957 825.4667 844.4465 858.2290 858.9702 869.3027 888.5323 896.4554 898.5114 922.8748 937.7524 958.4072 967.0898 972.9292 975.2258 983.4543 995.5679 1019.8747 1029.7344 1044.2883 1058.3901 1072.5583 1099.0075 1107.8511 1129.8642 1146.1836 1157.8898 1159.9674 1164.1481 1182.9686 1190.1660 1211.6030 1216.4143 1225.8848 1239.3800 1251.7268 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF99/ #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 CONF99 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 2673.6304701194 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 -0.0519209984 0.000000 10.622729 0.000000 3.047776 10.977456 0.000000 4.602191 10.276098 2.281220 0.000000 5.020038 5.905544 6.359480 6.356514 0.000000 4.466240 12.619010 2.894018 2.835737 7.846506 0.000000 4.560482 13.639816 3.225539 3.911958 8.640709 1.359263 0.000000 6.518255 14.303929 4.439043 4.095243 9.904588 2.194877 2.265506 0.000000 3.195456 10.334298 1.414165 1.428567 5.717011 2.480207 3.346369 4.318997 0.000000 4.466204 11.546360 1.439364 2.312756 7.451591 3.218904 3.507201 4.052760 2.323725 0.000000 3.431239 11.345479 2.455546 2.381829 6.421607 1.449575 2.450278 3.604436 1.546220 3.303751 0.000000 5.149741 10.650580 2.292442 1.431591 7.088858 3.580226 4.333602 4.358899 2.312905 1.524734 3.467578 0.000000 2.772150 9.015513 2.410192 2.440828 4.187211 3.821236 4.662659 5.793427 1.530177 3.513754 2.531118 3.312694 0.000000 5.002757 11.818360 2.407099 3.667853 7.975204 4.620361 4.636585 5.264016 3.597415 1.513836 4.686083 2.577372 4.467771 0.000000 1.759260 9.047998 3.007343 3.766427 3.629786 4.572519 5.141278 6.675499 2.588075 4.343308 3.245623 4.492505 1.403181 5.044855 0.000000 4.039787 7.879702 3.535149 2.736967 3.684029 4.744973 5.779121 6.548847 2.525112 4.324142 3.501698 3.634091 1.397361 5.245949 2.388809 0.000000 2.683441 8.019288 4.322536 4.868177 2.347605 5.894022 6.502787 8.012067 3.863151 5.592147 4.509525 5.588852 2.437917 6.161781 1.390196 2.767514 0.000000 4.540809 6.662061 4.715670 4.120466 2.440372 6.032438 7.025630 7.907401 3.826760 5.583569 4.701994 4.924400 2.443806 6.336673 2.783504 1.390535 2.415607 0.000000 3.993116 6.749211 5.024223 5.005435 1.376064 6.515074 7.329011 8.551577 4.343199 6.113892 5.108328 5.763599 2.813972 6.727935 2.405631 2.396977 1.392054 1.392848 0.000000 5.744581 13.072978 3.740170 3.009578 8.713038 1.352803 2.214048 1.320430 3.275239 3.584934 2.527586 3.611501 4.673985 5.004163 5.649137 5.331975 6.932269 6.675275 7.371467 0.000000 5.844437 14.568364 4.111183 4.472017 9.799574 2.091560 1.322063 1.364170 4.275330 3.950013 3.484471 4.689105 5.715313 5.006461 6.346508 6.710225 7.718613 8.025554 8.461705 2.096320 0.000000 6.262986 4.523814 7.231904 6.974603 1.383805 8.798779 9.681191 10.758477 6.570265 8.165305 7.406569 7.610925 5.075072 8.622247 4.767125 4.268113 3.590602 2.895383 2.389840 9.537948 10.773002 0.000000 7.365373 4.022454 8.430748 7.991104 2.373542 9.739895 10.683844 11.697083 7.642310 9.374226 8.331958 8.738185 6.161367 9.921973 5.883975 5.267758 4.688643 3.882296 3.493655 10.434731 11.771052 1.390615 0.000000 6.652098 4.021703 7.208403 6.963229 2.423546 9.088490 9.955798 10.930099 6.707938 7.965173 7.777304 7.355395 5.304051 8.233648 5.146766 4.442132 4.134897 3.214680 3.000253 9.753949 10.980063 1.393965 2.420642 0.000000 8.631293 2.727675 9.470881 8.889680 3.652891 10.848514 11.840662 12.721572 8.695671 10.297242 9.475315 9.544032 7.256788 10.779507 7.100555 6.233942 5.948800 4.873134 4.695535 11.451710 12.877054 2.407716 1.392998 2.794842 0.000000 8.027780 2.727517 8.394975 7.970529 3.683711 10.261062 11.182041 12.012830 7.880362 9.026255 8.985205 8.288590 6.538373 9.242447 6.498292 5.546566 5.519626 4.353207 4.336764 10.827657 12.151621 2.407469 2.792828 1.391254 2.423959 0.000000 8.909111 1.758532 9.442493 8.867883 4.147208 11.073140 12.055572 12.855266 8.788285 10.128655 9.756019 9.329544 7.406589 10.461994 7.350333 6.340239 6.282084 5.054153 5.020933 11.619952 13.039880 2.765290 2.403444 2.404600 1.391323 1.393013 0.000000 4.942228 12.528433 2.075061 2.738563 8.306785 2.725537 2.801164 3.111967 2.801014 1.096089 3.288323 2.162874 4.213403 2.158510 5.033873 5.085408 6.360624 6.407047 6.947144 2.918724 2.981834 9.080116 10.246016 8.960930 11.205693 10.037057 11.098646 0.000000 2.727282 11.593027 2.757492 3.334189 6.295588 2.059822 2.539598 4.227164 2.176478 3.871832 1.086719 4.308893 2.767013 5.079551 2.982012 3.931315 4.219906 4.946329 5.056889 3.341287 3.784106 7.421303 8.343408 7.898036 9.573026 9.182109 9.936233 3.871028 0.000000 4.096415 11.017320 3.369586 2.602630 6.266652 2.081341 3.269418 3.992590 2.154407 4.126585 1.091254 3.931890 2.754498 5.561401 3.577159 3.351530 4.642680 4.470810 5.012523 2.762716 4.142212 7.186028 7.969976 7.662402 9.089087 8.814157 9.457529 4.139402 1.779278 0.000000 6.162115 11.268371 3.240462 2.050555 8.026771 3.885082 4.644457 4.115884 3.197859 2.204843 4.079155 1.090115 4.286528 3.132671 5.525643 4.470861 6.618122 5.762469 6.714206 3.523068 4.703172 8.474286 9.545096 8.187585 10.283387 9.028964 10.036177 2.425065 5.019477 4.432324 0.000000 5.335898 9.826823 2.754618 2.085370 6.651219 4.563447 5.309223 5.456152 2.827633 2.177058 4.216946 1.097282 3.360329 2.698390 4.476685 3.429069 5.379878 4.543912 5.403296 4.678528 5.746607 7.029569 8.197570 6.609099 8.908182 7.464080 8.568383 3.062579 4.973655 4.621717 1.792638 0.000000 4.825462 12.517800 2.673735 4.403072 8.361054 4.784212 4.499307 5.433357 4.042632 2.149482 4.925495 3.503051 4.907881 1.091266 5.240696 5.879416 6.383923 6.930421 7.140411 5.326359 4.908170 9.121707 10.439889 8.800093 11.368865 9.878497 11.104020 2.485828 5.115621 5.912844 4.070551 3.722346 0.000000 6.084731 12.367370 3.358747 4.183631 8.878018 5.188243 5.197793 5.416835 4.411588 2.152052 5.448359 2.884346 5.368074 1.093653 6.064654 6.007744 7.166213 7.124717 7.634381 5.316650 5.309783 9.432348 10.719836 8.954012 11.500638 9.868391 11.102369 2.503190 5.952363 6.266680 3.075042 2.994074 1.771170 0.000000 4.888146 10.940210 2.655079 3.857243 7.318746 5.267801 5.420109 6.162385 3.741108 2.154676 5.051278 2.811232 4.247031 1.092606 4.731900 4.887870 5.673134 5.813907 6.151226 5.736059 5.936081 7.877686 9.210252 7.381284 10.010115 8.351626 9.615397 3.066681 5.404060 5.855888 3.528752 2.505415 1.773252 1.780691 0.000000 4.901049 8.092472 3.770728 2.301755 4.572948 4.673174 5.832330 6.216627 2.678150 4.233794 3.636153 3.211070 2.131657 5.252621 3.366474 1.081852 3.849348 2.141427 3.378041 4.985729 6.589614 4.950231 5.849219 4.998392 6.666962 5.926249 6.687935 4.927770 4.318163 3.363497 3.850886 3.034632 6.024557 5.855198 4.981768 0.000000 2.801589 8.318799 5.032610 5.851209 2.545752 6.615090 7.072794 8.762902 4.740548 6.357689 5.264127 6.518724 3.418769 6.803765 2.154646 3.848970 1.081484 3.391169 2.142507 7.744146 8.339243 3.861347 4.879242 4.490580 6.171330 5.867311 6.575097 7.100152 4.790732 5.458474 7.571211 6.313297 6.886758 7.846427 6.296836 4.930809 0.000000 5.622524 5.838341 5.615068 4.711299 2.714016 6.819254 7.897349 8.577489 4.677225 6.334091 5.542634 5.475517 3.419364 7.075156 3.865353 2.152122 3.398737 1.081898 2.155080 7.317711 8.824266 2.652862 3.420015 2.881627 4.197272 3.763629 4.327718 7.162048 5.885515 5.184787 6.195188 5.005559 7.760077 7.770647 6.515139 2.472602 4.287023 0.000000 6.209451 12.557097 4.151986 2.780679 8.545511 2.136330 3.238702 2.149359 3.416017 3.942022 2.852224 3.527549 4.670742 5.402132 5.809800 5.048076 6.993281 6.369047 7.229766 1.078047 3.154382 9.253545 10.076949 9.455452 11.017289 10.444036 11.174383 3.469062 3.825076 2.733300 3.299526 4.520019 5.902566 5.654502 6.021517 4.520342 7.892393 6.876070 0.000000 6.473700 15.542525 4.859734 5.461514 10.699229 3.131992 2.100368 2.154831 5.217179 4.625808 4.471340 5.526501 6.641617 5.452540 7.169791 7.698343 8.547086 9.001792 9.371301 3.137465 1.079236 11.704942 12.732504 11.893150 13.855077 13.081501 14.004046 3.605463 4.632822 5.175199 5.504748 6.558653 5.185983 5.673041 6.447428 7.612388 9.096187 9.829703 4.167210 0.000000 7.358340 4.888143 8.668966 8.240388 2.576727 9.728666 10.662083 11.734275 7.801594 9.704821 8.301009 9.122193 6.328404 10.358103 5.966584 5.530547 4.761276 4.198019 3.699264 10.463028 11.779636 2.138970 1.082773 3.393875 2.160700 3.875409 3.393580 10.507871 8.231911 7.870219 9.935481 8.693306 10.824272 11.202499 9.721313 6.154706 4.863498 3.852718 10.124297 12.739867 0.000000 6.050368 4.881191 6.441218 6.391224 2.667636 8.551907 9.343735 10.353926 6.106395 7.150092 7.298100 6.632172 4.772748 7.295661 4.618904 4.062008 3.758139 3.051834 2.844270 9.238454 10.351211 2.149152 3.398035 1.082941 3.877711 2.153774 3.391425 8.181176 7.425385 7.320246 7.501571 5.838436 7.844088 8.012771 6.400384 4.652656 4.160470 2.982484 9.011030 11.224168 4.279840 0.000000 9.514124 2.863344 10.421096 9.753815 4.525583 11.645560 12.667413 13.512937 9.579478 11.260758 10.269036 10.472716 8.151116 11.798356 7.998065 7.108768 6.836909 5.761377 5.599620 12.223916 13.700505 3.392598 2.154847 3.877050 1.082245 3.401828 2.148927 12.140645 10.359145 9.808006 11.180619 9.869921 12.392888 12.517495 11.052047 7.499862 7.021366 5.046065 11.751372 14.693393 2.501208 4.959931 0.000000 8.529797 2.861353 8.639603 8.233693 4.570495 10.666241 11.563813 12.316577 8.241240 9.133075 9.461582 8.374812 6.996703 9.208589 7.036359 6.021456 6.168775 4.974302 5.063984 11.177299 12.477225 3.393003 3.875104 2.152916 3.401215 1.082329 2.149888 10.175788 9.716356 9.358033 9.067922 7.459399 9.879145 9.748287 8.264532 6.309272 6.544496 4.403946 10.790764 13.384003 4.957712 2.490413 4.290096 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111821 0.0614319 0.0589134 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= 1.19D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.09D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94289024953 -2044.94289025 1 2.038243338563e+03 -1.015487194141e+04 3.398107163477e+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. PT661.300S Tue Jul 6 01:49:50 2021 GINC-CIBELES05 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428902 RMSD=8.403e-09 Dipole=-0.8403093,-0.4081032,-0.838014 Quadrupole=-9.6153952,6.4645568,3.1508385,-14.7049355,-7.4062521,2.5387057 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3605072085 -0.3753707793 3.0235514895 0 -7.3707895772 -1.9465564569 -2.8192394292 0 2.9979541095 -0.4361224825 0.4537232987 0 2.3768817764 0.9164336513 -1.2750982284 0 -3.3172516648 -0.4407864448 1.2028169514 0 4.0225444297 2.2665793058 0.5984833717 0 5.0011505873 1.8829470438 1.4603136705 0 5.8991744103 2.8133970855 -0.3998834477 0 2.1848189417 0.6714547519 0.1191403698 0 3.8990109178 -0.7034567939 -0.6364126357 0 2.6288659643 1.9586809904 0.8517153146 0 3.0880672218 -0.1979249409 -1.8245288458 0 0.7202829599 0.3515818775 0.4261554354 0 4.2437712166 -2.1774802312 -0.6461582273 0 0.2671376496 -0.1114326612 1.6708220247 0 -0.2411046791 0.5428190335 -0.5697259472 0 -1.075692109 -0.3899686725 1.8985742495 0 -1.5908208429 0.2784929448 -0.364820819 0 -2.0025633692 -0.1963550682 0.8781642128 0 4.5829206718 2.8131759288 -0.5048239045 0 6.102247179 2.2344758371 0.8185468207 0 -4.2215835331 -0.7837267504 0.2131234116 0 -5.4202742146 -0.0805640192 0.1629908956 0 -3.9833223673 -1.8491038551 -0.653675779 0 -6.3940289025 -0.4395030241 -0.7662070142 0 -4.9504749444 -2.2046202214 -1.5884550641 0 -6.1488273472 -1.4960847031 -1.6375803011 0 4.8035289029 -0.0971921175 -0.5111111604 0 2.5047686221 1.8432362792 1.9251355443 0 2.0092067032 2.7848138917 0.499064237 0 3.6967130234 0.1650542424 -2.6528688221 0 2.3857031218 -0.9623889056 -2.1799267082 0 4.7459839192 -2.4520807126 0.2829476383 0 4.9153235068 -2.4028028984 -1.4794196221 0 3.3383262559 -2.7811193921 -0.7440176367 0 0.0894248661 0.9125191145 -1.5312226066 0 -1.410528753 -0.7542970942 2.8602167512 0 -2.3089303995 0.4413941701 -1.1574648585 0 3.9979459305 3.1749154982 -1.3349656858 0 7.0813370204 2.0773704425 1.2445170929 0 -5.5818631611 0.7377518264 0.8533859117 0 -3.0485367405 -2.3927511402 -0.5954894187 0 -7.3317180358 0.0985987913 -0.815605354 0 -4.7807866353 -3.0303402063 -2.2672983965 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF99/ #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 CONF99 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 2673.6304701194 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 -0.0519209984 0.000000 10.622729 0.000000 3.047776 10.977456 0.000000 4.602191 10.276098 2.281220 0.000000 5.020038 5.905544 6.359480 6.356514 0.000000 4.466240 12.619010 2.894018 2.835737 7.846506 0.000000 4.560482 13.639816 3.225539 3.911958 8.640709 1.359263 0.000000 6.518255 14.303929 4.439043 4.095243 9.904588 2.194877 2.265506 0.000000 3.195456 10.334298 1.414165 1.428567 5.717011 2.480207 3.346369 4.318997 0.000000 4.466204 11.546360 1.439364 2.312756 7.451591 3.218904 3.507201 4.052760 2.323725 0.000000 3.431239 11.345479 2.455546 2.381829 6.421607 1.449575 2.450278 3.604436 1.546220 3.303751 0.000000 5.149741 10.650580 2.292442 1.431591 7.088858 3.580226 4.333602 4.358899 2.312905 1.524734 3.467578 0.000000 2.772150 9.015513 2.410192 2.440828 4.187211 3.821236 4.662659 5.793427 1.530177 3.513754 2.531118 3.312694 0.000000 5.002757 11.818360 2.407099 3.667853 7.975204 4.620361 4.636585 5.264016 3.597415 1.513836 4.686083 2.577372 4.467771 0.000000 1.759260 9.047998 3.007343 3.766427 3.629786 4.572519 5.141278 6.675499 2.588075 4.343308 3.245623 4.492505 1.403181 5.044855 0.000000 4.039787 7.879702 3.535149 2.736967 3.684029 4.744973 5.779121 6.548847 2.525112 4.324142 3.501698 3.634091 1.397361 5.245949 2.388809 0.000000 2.683441 8.019288 4.322536 4.868177 2.347605 5.894022 6.502787 8.012067 3.863151 5.592147 4.509525 5.588852 2.437917 6.161781 1.390196 2.767514 0.000000 4.540809 6.662061 4.715670 4.120466 2.440372 6.032438 7.025630 7.907401 3.826760 5.583569 4.701994 4.924400 2.443806 6.336673 2.783504 1.390535 2.415607 0.000000 3.993116 6.749211 5.024223 5.005435 1.376064 6.515074 7.329011 8.551577 4.343199 6.113892 5.108328 5.763599 2.813972 6.727935 2.405631 2.396977 1.392054 1.392848 0.000000 5.744581 13.072978 3.740170 3.009578 8.713038 1.352803 2.214048 1.320430 3.275239 3.584934 2.527586 3.611501 4.673985 5.004163 5.649137 5.331975 6.932269 6.675275 7.371467 0.000000 5.844437 14.568364 4.111183 4.472017 9.799574 2.091560 1.322063 1.364170 4.275330 3.950013 3.484471 4.689105 5.715313 5.006461 6.346508 6.710225 7.718613 8.025554 8.461705 2.096320 0.000000 6.262986 4.523814 7.231904 6.974603 1.383805 8.798779 9.681191 10.758477 6.570265 8.165305 7.406569 7.610925 5.075072 8.622247 4.767125 4.268113 3.590602 2.895383 2.389840 9.537948 10.773002 0.000000 7.365373 4.022454 8.430748 7.991104 2.373542 9.739895 10.683844 11.697083 7.642310 9.374226 8.331958 8.738185 6.161367 9.921973 5.883975 5.267758 4.688643 3.882296 3.493655 10.434731 11.771052 1.390615 0.000000 6.652098 4.021703 7.208403 6.963229 2.423546 9.088490 9.955798 10.930099 6.707938 7.965173 7.777304 7.355395 5.304051 8.233648 5.146766 4.442132 4.134897 3.214680 3.000253 9.753949 10.980063 1.393965 2.420642 0.000000 8.631293 2.727675 9.470881 8.889680 3.652891 10.848514 11.840662 12.721572 8.695671 10.297242 9.475315 9.544032 7.256788 10.779507 7.100555 6.233942 5.948800 4.873134 4.695535 11.451710 12.877054 2.407716 1.392998 2.794842 0.000000 8.027780 2.727517 8.394975 7.970529 3.683711 10.261062 11.182041 12.012830 7.880362 9.026255 8.985205 8.288590 6.538373 9.242447 6.498292 5.546566 5.519626 4.353207 4.336764 10.827657 12.151621 2.407469 2.792828 1.391254 2.423959 0.000000 8.909111 1.758532 9.442493 8.867883 4.147208 11.073140 12.055572 12.855266 8.788285 10.128655 9.756019 9.329544 7.406589 10.461994 7.350333 6.340239 6.282084 5.054153 5.020933 11.619952 13.039880 2.765290 2.403444 2.404600 1.391323 1.393013 0.000000 4.942228 12.528433 2.075061 2.738563 8.306785 2.725537 2.801164 3.111967 2.801014 1.096089 3.288323 2.162874 4.213403 2.158510 5.033873 5.085408 6.360624 6.407047 6.947144 2.918724 2.981834 9.080116 10.246016 8.960930 11.205693 10.037057 11.098646 0.000000 2.727282 11.593027 2.757492 3.334189 6.295588 2.059822 2.539598 4.227164 2.176478 3.871832 1.086719 4.308893 2.767013 5.079551 2.982012 3.931315 4.219906 4.946329 5.056889 3.341287 3.784106 7.421303 8.343408 7.898036 9.573026 9.182109 9.936233 3.871028 0.000000 4.096415 11.017320 3.369586 2.602630 6.266652 2.081341 3.269418 3.992590 2.154407 4.126585 1.091254 3.931890 2.754498 5.561401 3.577159 3.351530 4.642680 4.470810 5.012523 2.762716 4.142212 7.186028 7.969976 7.662402 9.089087 8.814157 9.457529 4.139402 1.779278 0.000000 6.162115 11.268371 3.240462 2.050555 8.026771 3.885082 4.644457 4.115884 3.197859 2.204843 4.079155 1.090115 4.286528 3.132671 5.525643 4.470861 6.618122 5.762469 6.714206 3.523068 4.703172 8.474286 9.545096 8.187585 10.283387 9.028964 10.036177 2.425065 5.019477 4.432324 0.000000 5.335898 9.826823 2.754618 2.085370 6.651219 4.563447 5.309223 5.456152 2.827633 2.177058 4.216946 1.097282 3.360329 2.698390 4.476685 3.429069 5.379878 4.543912 5.403296 4.678528 5.746607 7.029569 8.197570 6.609099 8.908182 7.464080 8.568383 3.062579 4.973655 4.621717 1.792638 0.000000 4.825462 12.517800 2.673735 4.403072 8.361054 4.784212 4.499307 5.433357 4.042632 2.149482 4.925495 3.503051 4.907881 1.091266 5.240696 5.879416 6.383923 6.930421 7.140411 5.326359 4.908170 9.121707 10.439889 8.800093 11.368865 9.878497 11.104020 2.485828 5.115621 5.912844 4.070551 3.722346 0.000000 6.084731 12.367370 3.358747 4.183631 8.878018 5.188243 5.197793 5.416835 4.411588 2.152052 5.448359 2.884346 5.368074 1.093653 6.064654 6.007744 7.166213 7.124717 7.634381 5.316650 5.309783 9.432348 10.719836 8.954012 11.500638 9.868391 11.102369 2.503190 5.952363 6.266680 3.075042 2.994074 1.771170 0.000000 4.888146 10.940210 2.655079 3.857243 7.318746 5.267801 5.420109 6.162385 3.741108 2.154676 5.051278 2.811232 4.247031 1.092606 4.731900 4.887870 5.673134 5.813907 6.151226 5.736059 5.936081 7.877686 9.210252 7.381284 10.010115 8.351626 9.615397 3.066681 5.404060 5.855888 3.528752 2.505415 1.773252 1.780691 0.000000 4.901049 8.092472 3.770728 2.301755 4.572948 4.673174 5.832330 6.216627 2.678150 4.233794 3.636153 3.211070 2.131657 5.252621 3.366474 1.081852 3.849348 2.141427 3.378041 4.985729 6.589614 4.950231 5.849219 4.998392 6.666962 5.926249 6.687935 4.927770 4.318163 3.363497 3.850886 3.034632 6.024557 5.855198 4.981768 0.000000 2.801589 8.318799 5.032610 5.851209 2.545752 6.615090 7.072794 8.762902 4.740548 6.357689 5.264127 6.518724 3.418769 6.803765 2.154646 3.848970 1.081484 3.391169 2.142507 7.744146 8.339243 3.861347 4.879242 4.490580 6.171330 5.867311 6.575097 7.100152 4.790732 5.458474 7.571211 6.313297 6.886758 7.846427 6.296836 4.930809 0.000000 5.622524 5.838341 5.615068 4.711299 2.714016 6.819254 7.897349 8.577489 4.677225 6.334091 5.542634 5.475517 3.419364 7.075156 3.865353 2.152122 3.398737 1.081898 2.155080 7.317711 8.824266 2.652862 3.420015 2.881627 4.197272 3.763629 4.327718 7.162048 5.885515 5.184787 6.195188 5.005559 7.760077 7.770647 6.515139 2.472602 4.287023 0.000000 6.209451 12.557097 4.151986 2.780679 8.545511 2.136330 3.238702 2.149359 3.416017 3.942022 2.852224 3.527549 4.670742 5.402132 5.809800 5.048076 6.993281 6.369047 7.229766 1.078047 3.154382 9.253545 10.076949 9.455452 11.017289 10.444036 11.174383 3.469062 3.825076 2.733300 3.299526 4.520019 5.902566 5.654502 6.021517 4.520342 7.892393 6.876070 0.000000 6.473700 15.542525 4.859734 5.461514 10.699229 3.131992 2.100368 2.154831 5.217179 4.625808 4.471340 5.526501 6.641617 5.452540 7.169791 7.698343 8.547086 9.001792 9.371301 3.137465 1.079236 11.704942 12.732504 11.893150 13.855077 13.081501 14.004046 3.605463 4.632822 5.175199 5.504748 6.558653 5.185983 5.673041 6.447428 7.612388 9.096187 9.829703 4.167210 0.000000 7.358340 4.888143 8.668966 8.240388 2.576727 9.728666 10.662083 11.734275 7.801594 9.704821 8.301009 9.122193 6.328404 10.358103 5.966584 5.530547 4.761276 4.198019 3.699264 10.463028 11.779636 2.138970 1.082773 3.393875 2.160700 3.875409 3.393580 10.507871 8.231911 7.870219 9.935481 8.693306 10.824272 11.202499 9.721313 6.154706 4.863498 3.852718 10.124297 12.739867 0.000000 6.050368 4.881191 6.441218 6.391224 2.667636 8.551907 9.343735 10.353926 6.106395 7.150092 7.298100 6.632172 4.772748 7.295661 4.618904 4.062008 3.758139 3.051834 2.844270 9.238454 10.351211 2.149152 3.398035 1.082941 3.877711 2.153774 3.391425 8.181176 7.425385 7.320246 7.501571 5.838436 7.844088 8.012771 6.400384 4.652656 4.160470 2.982484 9.011030 11.224168 4.279840 0.000000 9.514124 2.863344 10.421096 9.753815 4.525583 11.645560 12.667413 13.512937 9.579478 11.260758 10.269036 10.472716 8.151116 11.798356 7.998065 7.108768 6.836909 5.761377 5.599620 12.223916 13.700505 3.392598 2.154847 3.877050 1.082245 3.401828 2.148927 12.140645 10.359145 9.808006 11.180619 9.869921 12.392888 12.517495 11.052047 7.499862 7.021366 5.046065 11.751372 14.693393 2.501208 4.959931 0.000000 8.529797 2.861353 8.639603 8.233693 4.570495 10.666241 11.563813 12.316577 8.241240 9.133075 9.461582 8.374812 6.996703 9.208589 7.036359 6.021456 6.168775 4.974302 5.063984 11.177299 12.477225 3.393003 3.875104 2.152916 3.401215 1.082329 2.149888 10.175788 9.716356 9.358033 9.067922 7.459399 9.879145 9.748287 8.264532 6.309272 6.544496 4.403946 10.790764 13.384003 4.957712 2.490413 4.290096 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111821 0.0614319 0.0589134 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= 1.19D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.09D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94289024954 -2044.94289025 1 2.038243338563e+03 -1.015487194141e+04 3.398107163477e+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 4.5890 270.17 0.0209 0.000 99 107 0.10662 105 106 0.66888 -2044.77424637 2 Singlet-A 4.9026 252.90 0.3250 0.000 104 106 -0.11111 105 107 0.67887 3 Singlet-A 4.9393 251.01 0.0160 0.000 99 107 0.15926 102 106 0.13724 102 107 -0.15509 102 109 0.11237 104 106 -0.14629 104 107 -0.13524 104 109 0.10460 105 108 0.57561 4 Singlet-A 5.2410 236.57 0.0393 0.000 99 107 -0.10276 102 106 -0.28404 104 106 0.52285 105 108 0.29747 105 109 -0.14202 5 Singlet-A 5.3331 232.48 0.0052 0.000 102 107 -0.11807 104 106 0.18754 104 107 0.28230 105 109 0.58088 6 Singlet-A 5.4697 226.68 0.1653 0.000 99 107 -0.11079 102 106 0.26991 102 107 -0.15739 102 108 -0.16071 103 106 -0.13118 103 107 0.10431 104 106 0.20046 104 107 -0.30851 104 108 0.35516 105 106 0.14232 105 108 -0.15122 7 Singlet-A 5.4859 226.01 0.0006 0.000 100 106 0.11765 101 106 0.10023 102 106 0.24683 103 106 0.54531 103 108 -0.21040 104 106 0.18254 104 108 -0.12397 8 Singlet-A 5.5219 224.53 0.0248 0.000 99 107 0.12696 102 106 0.37996 102 107 0.26323 102 108 0.23243 103 106 -0.29411 104 106 0.16549 104 108 -0.22500 9 Singlet-A 5.6093 221.03 0.0262 0.000 100 107 0.12278 101 107 0.12039 102 106 0.10420 103 107 0.53027 103 109 -0.22770 104 107 0.25837 10 Singlet-A 5.6472 219.55 0.0014 0.000 102 107 -0.10818 103 107 -0.11962 105 110 -0.35066 105 111 0.52893 105 112 -0.14199 PT36087.600S Tue Jul 6 02:30:01 2021 GINC-CIBELES05 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428902 RMSD=6.584e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3605072085 -0.3753707793 3.0235514895 0 -7.3707895772 -1.9465564569 -2.8192394292 0 2.9979541095 -0.4361224825 0.4537232987 0 2.3768817764 0.9164336513 -1.2750982284 0 -3.3172516648 -0.4407864448 1.2028169514 0 4.0225444297 2.2665793058 0.5984833717 0 5.0011505873 1.8829470438 1.4603136705 0 5.8991744103 2.8133970855 -0.3998834477 0 2.1848189417 0.6714547519 0.1191403698 0 3.8990109178 -0.7034567939 -0.6364126357 0 2.6288659643 1.9586809904 0.8517153146 0 3.0880672218 -0.1979249409 -1.8245288458 0 0.7202829599 0.3515818775 0.4261554354 0 4.2437712166 -2.1774802312 -0.6461582273 0 0.2671376496 -0.1114326612 1.6708220247 0 -0.2411046791 0.5428190335 -0.5697259472 0 -1.075692109 -0.3899686725 1.8985742495 0 -1.5908208429 0.2784929448 -0.364820819 0 -2.0025633692 -0.1963550682 0.8781642128 0 4.5829206718 2.8131759288 -0.5048239045 0 6.102247179 2.2344758371 0.8185468207 0 -4.2215835331 -0.7837267504 0.2131234116 0 -5.4202742146 -0.0805640192 0.1629908956 0 -3.9833223673 -1.8491038551 -0.653675779 0 -6.3940289025 -0.4395030241 -0.7662070142 0 -4.9504749444 -2.2046202214 -1.5884550641 0 -6.1488273472 -1.4960847031 -1.6375803011 0 4.8035289029 -0.0971921175 -0.5111111604 0 2.5047686221 1.8432362792 1.9251355443 0 2.0092067032 2.7848138917 0.499064237 0 3.6967130234 0.1650542424 -2.6528688221 0 2.3857031218 -0.9623889056 -2.1799267082 0 4.7459839192 -2.4520807126 0.2829476383 0 4.9153235068 -2.4028028984 -1.4794196221 0 3.3383262559 -2.7811193921 -0.7440176367 0 0.0894248661 0.9125191145 -1.5312226066 0 -1.410528753 -0.7542970942 2.8602167512 0 -2.3089303995 0.4413941701 -1.1574648585 0 3.9979459305 3.1749154982 -1.3349656858 0 7.0813370204 2.0773704425 1.2445170929 0 -5.5818631611 0.7377518264 0.8533859117 0 -3.0485367405 -2.3927511402 -0.5954894187 0 -7.3317180358 0.0985987913 -0.815605354 0 -4.7807866353 -3.0303402063 -2.2672983965 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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/CONF99/ #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 CONF99 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 2673.6304701194 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 -0.0519209984 0.000000 10.622729 0.000000 3.047776 10.977456 0.000000 4.602191 10.276098 2.281220 0.000000 5.020038 5.905544 6.359480 6.356514 0.000000 4.466240 12.619010 2.894018 2.835737 7.846506 0.000000 4.560482 13.639816 3.225539 3.911958 8.640709 1.359263 0.000000 6.518255 14.303929 4.439043 4.095243 9.904588 2.194877 2.265506 0.000000 3.195456 10.334298 1.414165 1.428567 5.717011 2.480207 3.346369 4.318997 0.000000 4.466204 11.546360 1.439364 2.312756 7.451591 3.218904 3.507201 4.052760 2.323725 0.000000 3.431239 11.345479 2.455546 2.381829 6.421607 1.449575 2.450278 3.604436 1.546220 3.303751 0.000000 5.149741 10.650580 2.292442 1.431591 7.088858 3.580226 4.333602 4.358899 2.312905 1.524734 3.467578 0.000000 2.772150 9.015513 2.410192 2.440828 4.187211 3.821236 4.662659 5.793427 1.530177 3.513754 2.531118 3.312694 0.000000 5.002757 11.818360 2.407099 3.667853 7.975204 4.620361 4.636585 5.264016 3.597415 1.513836 4.686083 2.577372 4.467771 0.000000 1.759260 9.047998 3.007343 3.766427 3.629786 4.572519 5.141278 6.675499 2.588075 4.343308 3.245623 4.492505 1.403181 5.044855 0.000000 4.039787 7.879702 3.535149 2.736967 3.684029 4.744973 5.779121 6.548847 2.525112 4.324142 3.501698 3.634091 1.397361 5.245949 2.388809 0.000000 2.683441 8.019288 4.322536 4.868177 2.347605 5.894022 6.502787 8.012067 3.863151 5.592147 4.509525 5.588852 2.437917 6.161781 1.390196 2.767514 0.000000 4.540809 6.662061 4.715670 4.120466 2.440372 6.032438 7.025630 7.907401 3.826760 5.583569 4.701994 4.924400 2.443806 6.336673 2.783504 1.390535 2.415607 0.000000 3.993116 6.749211 5.024223 5.005435 1.376064 6.515074 7.329011 8.551577 4.343199 6.113892 5.108328 5.763599 2.813972 6.727935 2.405631 2.396977 1.392054 1.392848 0.000000 5.744581 13.072978 3.740170 3.009578 8.713038 1.352803 2.214048 1.320430 3.275239 3.584934 2.527586 3.611501 4.673985 5.004163 5.649137 5.331975 6.932269 6.675275 7.371467 0.000000 5.844437 14.568364 4.111183 4.472017 9.799574 2.091560 1.322063 1.364170 4.275330 3.950013 3.484471 4.689105 5.715313 5.006461 6.346508 6.710225 7.718613 8.025554 8.461705 2.096320 0.000000 6.262986 4.523814 7.231904 6.974603 1.383805 8.798779 9.681191 10.758477 6.570265 8.165305 7.406569 7.610925 5.075072 8.622247 4.767125 4.268113 3.590602 2.895383 2.389840 9.537948 10.773002 0.000000 7.365373 4.022454 8.430748 7.991104 2.373542 9.739895 10.683844 11.697083 7.642310 9.374226 8.331958 8.738185 6.161367 9.921973 5.883975 5.267758 4.688643 3.882296 3.493655 10.434731 11.771052 1.390615 0.000000 6.652098 4.021703 7.208403 6.963229 2.423546 9.088490 9.955798 10.930099 6.707938 7.965173 7.777304 7.355395 5.304051 8.233648 5.146766 4.442132 4.134897 3.214680 3.000253 9.753949 10.980063 1.393965 2.420642 0.000000 8.631293 2.727675 9.470881 8.889680 3.652891 10.848514 11.840662 12.721572 8.695671 10.297242 9.475315 9.544032 7.256788 10.779507 7.100555 6.233942 5.948800 4.873134 4.695535 11.451710 12.877054 2.407716 1.392998 2.794842 0.000000 8.027780 2.727517 8.394975 7.970529 3.683711 10.261062 11.182041 12.012830 7.880362 9.026255 8.985205 8.288590 6.538373 9.242447 6.498292 5.546566 5.519626 4.353207 4.336764 10.827657 12.151621 2.407469 2.792828 1.391254 2.423959 0.000000 8.909111 1.758532 9.442493 8.867883 4.147208 11.073140 12.055572 12.855266 8.788285 10.128655 9.756019 9.329544 7.406589 10.461994 7.350333 6.340239 6.282084 5.054153 5.020933 11.619952 13.039880 2.765290 2.403444 2.404600 1.391323 1.393013 0.000000 4.942228 12.528433 2.075061 2.738563 8.306785 2.725537 2.801164 3.111967 2.801014 1.096089 3.288323 2.162874 4.213403 2.158510 5.033873 5.085408 6.360624 6.407047 6.947144 2.918724 2.981834 9.080116 10.246016 8.960930 11.205693 10.037057 11.098646 0.000000 2.727282 11.593027 2.757492 3.334189 6.295588 2.059822 2.539598 4.227164 2.176478 3.871832 1.086719 4.308893 2.767013 5.079551 2.982012 3.931315 4.219906 4.946329 5.056889 3.341287 3.784106 7.421303 8.343408 7.898036 9.573026 9.182109 9.936233 3.871028 0.000000 4.096415 11.017320 3.369586 2.602630 6.266652 2.081341 3.269418 3.992590 2.154407 4.126585 1.091254 3.931890 2.754498 5.561401 3.577159 3.351530 4.642680 4.470810 5.012523 2.762716 4.142212 7.186028 7.969976 7.662402 9.089087 8.814157 9.457529 4.139402 1.779278 0.000000 6.162115 11.268371 3.240462 2.050555 8.026771 3.885082 4.644457 4.115884 3.197859 2.204843 4.079155 1.090115 4.286528 3.132671 5.525643 4.470861 6.618122 5.762469 6.714206 3.523068 4.703172 8.474286 9.545096 8.187585 10.283387 9.028964 10.036177 2.425065 5.019477 4.432324 0.000000 5.335898 9.826823 2.754618 2.085370 6.651219 4.563447 5.309223 5.456152 2.827633 2.177058 4.216946 1.097282 3.360329 2.698390 4.476685 3.429069 5.379878 4.543912 5.403296 4.678528 5.746607 7.029569 8.197570 6.609099 8.908182 7.464080 8.568383 3.062579 4.973655 4.621717 1.792638 0.000000 4.825462 12.517800 2.673735 4.403072 8.361054 4.784212 4.499307 5.433357 4.042632 2.149482 4.925495 3.503051 4.907881 1.091266 5.240696 5.879416 6.383923 6.930421 7.140411 5.326359 4.908170 9.121707 10.439889 8.800093 11.368865 9.878497 11.104020 2.485828 5.115621 5.912844 4.070551 3.722346 0.000000 6.084731 12.367370 3.358747 4.183631 8.878018 5.188243 5.197793 5.416835 4.411588 2.152052 5.448359 2.884346 5.368074 1.093653 6.064654 6.007744 7.166213 7.124717 7.634381 5.316650 5.309783 9.432348 10.719836 8.954012 11.500638 9.868391 11.102369 2.503190 5.952363 6.266680 3.075042 2.994074 1.771170 0.000000 4.888146 10.940210 2.655079 3.857243 7.318746 5.267801 5.420109 6.162385 3.741108 2.154676 5.051278 2.811232 4.247031 1.092606 4.731900 4.887870 5.673134 5.813907 6.151226 5.736059 5.936081 7.877686 9.210252 7.381284 10.010115 8.351626 9.615397 3.066681 5.404060 5.855888 3.528752 2.505415 1.773252 1.780691 0.000000 4.901049 8.092472 3.770728 2.301755 4.572948 4.673174 5.832330 6.216627 2.678150 4.233794 3.636153 3.211070 2.131657 5.252621 3.366474 1.081852 3.849348 2.141427 3.378041 4.985729 6.589614 4.950231 5.849219 4.998392 6.666962 5.926249 6.687935 4.927770 4.318163 3.363497 3.850886 3.034632 6.024557 5.855198 4.981768 0.000000 2.801589 8.318799 5.032610 5.851209 2.545752 6.615090 7.072794 8.762902 4.740548 6.357689 5.264127 6.518724 3.418769 6.803765 2.154646 3.848970 1.081484 3.391169 2.142507 7.744146 8.339243 3.861347 4.879242 4.490580 6.171330 5.867311 6.575097 7.100152 4.790732 5.458474 7.571211 6.313297 6.886758 7.846427 6.296836 4.930809 0.000000 5.622524 5.838341 5.615068 4.711299 2.714016 6.819254 7.897349 8.577489 4.677225 6.334091 5.542634 5.475517 3.419364 7.075156 3.865353 2.152122 3.398737 1.081898 2.155080 7.317711 8.824266 2.652862 3.420015 2.881627 4.197272 3.763629 4.327718 7.162048 5.885515 5.184787 6.195188 5.005559 7.760077 7.770647 6.515139 2.472602 4.287023 0.000000 6.209451 12.557097 4.151986 2.780679 8.545511 2.136330 3.238702 2.149359 3.416017 3.942022 2.852224 3.527549 4.670742 5.402132 5.809800 5.048076 6.993281 6.369047 7.229766 1.078047 3.154382 9.253545 10.076949 9.455452 11.017289 10.444036 11.174383 3.469062 3.825076 2.733300 3.299526 4.520019 5.902566 5.654502 6.021517 4.520342 7.892393 6.876070 0.000000 6.473700 15.542525 4.859734 5.461514 10.699229 3.131992 2.100368 2.154831 5.217179 4.625808 4.471340 5.526501 6.641617 5.452540 7.169791 7.698343 8.547086 9.001792 9.371301 3.137465 1.079236 11.704942 12.732504 11.893150 13.855077 13.081501 14.004046 3.605463 4.632822 5.175199 5.504748 6.558653 5.185983 5.673041 6.447428 7.612388 9.096187 9.829703 4.167210 0.000000 7.358340 4.888143 8.668966 8.240388 2.576727 9.728666 10.662083 11.734275 7.801594 9.704821 8.301009 9.122193 6.328404 10.358103 5.966584 5.530547 4.761276 4.198019 3.699264 10.463028 11.779636 2.138970 1.082773 3.393875 2.160700 3.875409 3.393580 10.507871 8.231911 7.870219 9.935481 8.693306 10.824272 11.202499 9.721313 6.154706 4.863498 3.852718 10.124297 12.739867 0.000000 6.050368 4.881191 6.441218 6.391224 2.667636 8.551907 9.343735 10.353926 6.106395 7.150092 7.298100 6.632172 4.772748 7.295661 4.618904 4.062008 3.758139 3.051834 2.844270 9.238454 10.351211 2.149152 3.398035 1.082941 3.877711 2.153774 3.391425 8.181176 7.425385 7.320246 7.501571 5.838436 7.844088 8.012771 6.400384 4.652656 4.160470 2.982484 9.011030 11.224168 4.279840 0.000000 9.514124 2.863344 10.421096 9.753815 4.525583 11.645560 12.667413 13.512937 9.579478 11.260758 10.269036 10.472716 8.151116 11.798356 7.998065 7.108768 6.836909 5.761377 5.599620 12.223916 13.700505 3.392598 2.154847 3.877050 1.082245 3.401828 2.148927 12.140645 10.359145 9.808006 11.180619 9.869921 12.392888 12.517495 11.052047 7.499862 7.021366 5.046065 11.751372 14.693393 2.501208 4.959931 0.000000 8.529797 2.861353 8.639603 8.233693 4.570495 10.666241 11.563813 12.316577 8.241240 9.133075 9.461582 8.374812 6.996703 9.208589 7.036359 6.021456 6.168775 4.974302 5.063984 11.177299 12.477225 3.393003 3.875104 2.152916 3.401215 1.082329 2.149888 10.175788 9.716356 9.358033 9.067922 7.459399 9.879145 9.748287 8.264532 6.309272 6.544496 4.403946 10.790764 13.384003 4.957712 2.490413 4.290096 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111821 0.0614319 0.0589134 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= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.69D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1326 1326 1326 1326 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94766626053 -2045.03295228821 -0.085286027681 -2045.03271296825 0.000239319954 -2045.03356862499 -0.000855656734 -2045.03360772945 -0.000039104459 -2045.03362118195 -0.000013452501 -2045.03362276531 -0.000001583363 -2045.03362284933 -0.000000084024 -2045.03362286223 -0.000000012892 -2045.03362286355 -0.000000001321 -2045.03362286392 -0.000000000374 -2045.03362286381 0.000000000111 -2045.03362286 12 2.037820360759e+03 -1.015502716094e+04 3.398594628196e+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. PT30224.900S Tue Jul 6 03:03:39 2021 GINC-CIBELES05 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0336229 RMSD=5.727e-09 Dipole=-0.8393607,-0.3936338,-0.7837545 Quadrupole=-9.6741265,6.5024008,3.1717257,-14.3882897,-7.4396018,2.2798755 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3605072085 -0.3753707793 3.0235514895 0 -7.3707895772 -1.9465564569 -2.8192394292 0 2.9979541095 -0.4361224825 0.4537232987 0 2.3768817764 0.9164336513 -1.2750982284 0 -3.3172516648 -0.4407864448 1.2028169514 0 4.0225444297 2.2665793058 0.5984833717 0 5.0011505873 1.8829470438 1.4603136705 0 5.8991744103 2.8133970855 -0.3998834477 0 2.1848189417 0.6714547519 0.1191403698 0 3.8990109178 -0.7034567939 -0.6364126357 0 2.6288659643 1.9586809904 0.8517153146 0 3.0880672218 -0.1979249409 -1.8245288458 0 0.7202829599 0.3515818775 0.4261554354 0 4.2437712166 -2.1774802312 -0.6461582273 0 0.2671376496 -0.1114326612 1.6708220247 0 -0.2411046791 0.5428190335 -0.5697259472 0 -1.075692109 -0.3899686725 1.8985742495 0 -1.5908208429 0.2784929448 -0.364820819 0 -2.0025633692 -0.1963550682 0.8781642128 0 4.5829206718 2.8131759288 -0.5048239045 0 6.102247179 2.2344758371 0.8185468207 0 -4.2215835331 -0.7837267504 0.2131234116 0 -5.4202742146 -0.0805640192 0.1629908956 0 -3.9833223673 -1.8491038551 -0.653675779 0 -6.3940289025 -0.4395030241 -0.7662070142 0 -4.9504749444 -2.2046202214 -1.5884550641 0 -6.1488273472 -1.4960847031 -1.6375803011 0 4.8035289029 -0.0971921175 -0.5111111604 0 2.5047686221 1.8432362792 1.9251355443 0 2.0092067032 2.7848138917 0.499064237 0 3.6967130234 0.1650542424 -2.6528688221 0 2.3857031218 -0.9623889056 -2.1799267082 0 4.7459839192 -2.4520807126 0.2829476383 0 4.9153235068 -2.4028028984 -1.4794196221 0 3.3383262559 -2.7811193921 -0.7440176367 0 0.0894248661 0.9125191145 -1.5312226066 0 -1.410528753 -0.7542970942 2.8602167512 0 -2.3089303995 0.4413941701 -1.1574648585 0 3.9979459305 3.1749154982 -1.3349656858 0 7.0813370204 2.0773704425 1.2445170929 0 -5.5818631611 0.7377518264 0.8533859117 0 -3.0485367405 -2.3927511402 -0.5954894187 0 -7.3317180358 0.0985987913 -0.815605354 0 -4.7807866353 -3.0303402063 -2.2672983965