Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization difenoconazole_RS CONF99 gas EM64L-G16RevC.01 18-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-2557044/Gau-29878.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557044/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/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_RS 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 1.7281 1.7267 1.3985 1.4212 1.3976 1.4079 1.3584 1.3651 1.3364 1.4359 1.3417 1.3101 1.3077 1.3511 1.539 1.5236 1.5201 1.5094 1.0987 1.0911 1.0875 1.097 1.091 1.395 1.3906 1.0895 1.0905 1.0905 1.3847 1.3845 1.0807 1.3866 1.0814 1.3872 1.0816 1.0785 1.0788 1.3889 1.3856 1.3845 1.0822 1.3856 1.0818 1.3864 1.081 1.3852 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8574 109.2339 120.2708 121.6559 109.5863 128.4488 102.6928 102.5193 107.1618 107.1055 111.1178 111.4172 109.9507 110.0283 101.4987 110.1737 109.5156 115.092 110.1693 110.0289 111.5847 109.1148 108.2098 109.1157 110.5771 108.1643 103.3128 111.3409 109.0656 111.6252 112.975 108.4627 123.4347 119.6358 116.9127 111.3787 109.8928 111.3035 107.4714 108.5396 108.1202 121.807 116.5497 121.643 122.5742 118.8901 118.5356 119.8542 120.3437 119.8015 119.0414 119.8179 121.1394 116.3647 123.6294 119.9579 110.2911 123.1318 126.5762 114.9078 121.7782 123.3097 121.8889 117.7567 120.2826 119.7619 120.5239 119.713 119.9571 119.7289 120.3119 119.8198 120.0068 120.171 119.6748 120.084 120.24 119.6966 119.8037 120.4994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -15.1334 -134.7965 105.0054 28.2066 150.6037 -88.2425 -6.1717 110.6878 -127.0524 23.1305 -96.8061 143.5395 152.8784 -29.6506 -50.8343 132.2416 -174.5511 -0.4275 90.6188 -148.7285 -31.2549 -82.3064 38.3463 155.82 0.5701 -179.7624 174.1811 -6.1514 0.1628 -179.1035 -0.4324 179.9143 0.1657 179.4193 57.6024 -63.0498 178.0991 -59.2914 -179.9436 61.2053 178.4936 57.8414 -61.0097 -167.5213 14.0176 -49.0507 132.4882 74.0286 -104.4325 -30.7102 89.0314 -148.4148 -149.6482 -29.9066 92.6472 85.2597 -154.9987 -32.4449 61.8341 -179.1844 -59.4413 175.8223 -65.1962 54.5469 -59.0126 59.9689 179.712 -0.2089 179.9992 178.291 -1.5009 179.6363 -0.2767 1.0765 -178.8365 -178.9337 0.7751 0.8687 -179.4226 -0.0134 -179.604 179.8999 0.3093 177.8267 0.2572 -1.8836 -179.4531 -178.0584 -0.6739 1.5266 178.9111 -177.266 2.3523 -0.4181 179.2002 176.8526 -2.6159 -0.1231 -179.5917 0.4387 179.871 -179.1828 0.2496 0.6396 -179.7588 -179.895 -0.2934 179.9009 0.0801 0.4695 -179.3513 179.5589 -0.6205 -0.0421 179.7786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2694.2696825627 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= 1.10D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.28D-07 NBFU= 709 Berny optimization. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00324 0.00439 0.00558 0.00938 0.01136 0.01227 0.01562 0.01896 0.02208 0.02215 0.02251 0.02255 0.02263 0.02266 0.02268 0.02274 0.02275 0.02279 0.02279 0.02280 0.02281 0.02282 0.02283 0.02289 0.02354 0.02599 0.02639 0.03529 0.04107 0.04513 0.04706 0.04978 0.05178 0.05591 0.05782 0.05831 0.05853 0.06834 0.07036 0.08500 0.09285 0.09980 0.10430 0.11152 0.11522 0.12902 0.15021 0.15307 0.15876 0.15963 0.15982 0.15998 0.15999 0.16000 0.16003 0.16007 0.16026 0.16138 0.16168 0.16586 0.19688 0.20851 0.21967 0.22188 0.22505 0.23097 0.23458 0.23632 0.24025 0.24306 0.24781 0.24995 0.25070 0.25180 0.25776 0.26370 0.27904 0.28546 0.30430 0.31403 0.32765 0.33597 0.33827 0.34090 0.34516 0.34680 0.34714 0.34860 0.34881 0.35032 0.35174 0.35723 0.35777 0.35796 0.35848 0.35872 0.35889 0.36222 0.36237 0.36431 0.38039 0.39496 0.40300 0.40662 0.41394 0.43490 0.43600 0.43750 0.45111 0.45294 0.47628 0.47738 0.47842 0.48025 0.48130 0.48298 0.48401 0.49097 0.52129 0.53552 0.53966 0.56237 0.59413 0.65969 0.67547 -2.87035581e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32454 3.32338 2.68695 2.72725 2.68286 2.69918 2.60070 2.61475 2.56891 2.73841 2.55555 2.49830 2.49505 2.57831 2.92350 2.89268 2.88041 2.86096 2.07484 2.06202 2.05356 2.07113 2.06046 2.65154 2.64090 2.06342 2.06632 2.06363 2.62749 2.62750 2.04445 2.63035 2.04370 2.63211 2.04456 2.03706 2.03947 2.63433 2.62809 2.62918 2.04644 2.63231 2.04615 2.63229 2.04531 2.62928 2.04515 1.89353 1.89041 2.09379 2.12237 1.91011 2.24491 1.78921 1.79148 1.86415 1.85978 1.94284 1.94924 1.91451 1.93195 1.76696 1.91091 1.89461 2.02465 1.91818 1.93801 1.95134 1.90208 1.88436 1.89083 1.92313 1.91187 1.79572 1.93203 1.88526 1.94582 1.98512 1.91585 2.16269 2.07736 2.04302 1.93032 1.91956 1.92875 1.88745 1.89999 1.89690 2.13087 2.03070 2.12161 2.13776 2.05952 2.08591 2.08890 2.10850 2.08579 2.07500 2.10368 2.10451 2.02569 2.15632 2.09992 1.92701 2.14027 2.21586 2.00694 2.12379 2.15240 2.12145 2.05232 2.10738 2.08782 2.09213 2.10323 2.09025 2.08025 2.11268 2.08502 2.10278 2.09534 2.08323 2.10360 2.09635 2.08431 2.08626 2.11261 -0.22029 -2.30601 1.86919 0.50687 2.65344 -1.51154 -0.19067 1.83625 -2.29832 0.49654 -1.58419 2.60100 2.68890 -0.50639 -0.92265 2.28693 -3.04153 -0.00601 1.62759 -2.56591 -0.49058 -1.38587 0.70382 2.77915 0.00674 -3.12479 3.03266 -0.09887 0.00356 -3.12747 -0.00421 3.12677 0.00031 3.13114 1.02248 -1.07381 3.11808 -1.00709 -3.10339 1.08850 3.13743 1.04113 -1.05016 -2.98109 0.17738 -0.92175 2.23672 1.23702 -1.88769 -0.60172 1.46941 -2.63620 -2.66789 -0.59676 1.58082 1.39918 -2.81288 -0.63530 1.05900 -3.14056 -1.04620 3.04421 -1.15534 0.93901 -1.03279 1.05084 -3.13799 0.00119 3.13920 3.12621 -0.01896 3.13897 -0.00019 0.01311 -3.12605 -3.13458 0.00606 0.01039 -3.13215 0.00134 -3.13836 3.14047 0.00077 3.09461 0.00487 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-0.00006 -0.00011 -0.00011 -0.00013 0.00032 0.00035 0.00032 0.00028 0.00031 0.00027 0.00032 0.00035 0.00031 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 3.32448 3.32331 2.68692 2.72728 2.68292 2.69915 2.60068 2.61473 2.56890 2.73841 2.55558 2.49832 2.49505 2.57833 2.92348 2.89271 2.88043 2.86094 2.07483 2.06202 2.05355 2.07114 2.06045 2.65153 2.64088 2.06341 2.06632 2.06362 2.62748 2.62750 2.04444 2.63031 2.04371 2.63212 2.04456 2.03705 2.03946 2.63433 2.62807 2.62915 2.04644 2.63229 2.04615 2.63230 2.04531 2.62927 2.04515 1.89352 1.89041 2.09376 2.12234 1.91012 2.24491 1.78920 1.79148 1.86413 1.85982 1.94282 1.94919 1.91451 1.93197 1.76693 1.91090 1.89458 2.02465 1.91817 1.93807 1.95134 1.90210 1.88431 1.89088 1.92308 1.91191 1.79573 1.93205 1.88527 1.94577 1.98512 1.91586 2.16270 2.07732 2.04305 1.93033 1.91957 1.92871 1.88747 1.90000 1.89689 2.13090 2.03071 2.12157 2.13775 2.05951 2.08592 2.08892 2.10847 2.08579 2.07499 2.10371 2.10449 2.02568 2.15632 2.09993 1.92700 2.14025 2.21588 2.00695 2.12379 2.15239 2.12144 2.05234 2.10737 2.08782 2.09213 2.10324 2.09024 2.08027 2.11266 2.08503 2.10277 2.09533 2.08325 2.10359 2.09634 2.08433 2.08627 2.11258 -0.22048 -2.30616 1.86899 0.50703 2.65358 -1.51135 -0.19052 1.83641 -2.29816 0.49650 -1.58420 2.60097 2.68894 -0.50635 -0.92283 2.28676 -3.04151 -0.00616 1.62774 -2.56568 -0.49033 -1.38551 0.70425 2.77961 0.00696 -3.12472 3.03269 -0.09899 0.00360 -3.12739 -0.00439 3.12676 0.00038 3.13118 1.02259 -1.07376 3.11809 -1.00697 -3.10332 1.08853 3.13756 1.04121 -1.05013 -2.98105 0.17743 -0.92173 2.23675 1.23701 -1.88770 -0.60178 1.46934 -2.63628 -2.66793 -0.59680 1.58076 1.39906 -2.81300 -0.63543 1.05932 -3.14020 -1.04588 3.04449 -1.15504 0.93929 -1.03248 1.05118 -3.13768 0.00120 3.13922 3.12621 -0.01895 3.13895 -0.00023 0.01309 -3.12608 -3.13457 0.00608 0.01039 -3.13214 0.00135 -3.13834 3.14049 0.00080 3.09461 0.00486 -0.04606 -3.13581 -3.09629 -0.01058 0.04340 3.12911 -3.08273 0.05960 -0.01126 3.13107 3.07838 -0.05905 0.00421 -3.13323 0.00865 3.13998 -3.13368 -0.00235 0.00533 -3.14080 -3.14050 -0.00345 3.14144 0.00087 0.01007 -3.13050 3.13472 -0.00790 -0.00235 3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000996 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.390349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7593 1.7587 1.4219 1.4432 1.4197 1.4283 1.3762 1.3837 1.3594 1.4491 1.3523 1.322 1.3203 1.3644 1.547 1.5307 1.5242 1.514 1.098 1.0912 1.0867 1.096 1.0903 1.4031 1.3975 1.0919 1.0935 1.092 1.3904 1.3904 1.0819 1.3919 1.0815 1.3929 1.0819 1.078 1.0792 1.394 1.3907 1.3913 1.0829 1.393 1.0828 1.3929 1.0823 1.3914 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4914 108.3123 119.9655 121.6029 109.4413 128.624 102.5144 102.6444 106.8077 106.5575 111.3163 111.6831 109.6932 110.6927 101.2393 109.4869 108.553 116.0037 109.9035 111.0401 111.8035 108.9811 107.9657 108.3366 110.187 109.5421 102.8875 110.6974 108.0172 111.487 113.7392 109.7699 123.913 119.0242 117.0562 110.5992 109.9828 110.509 108.1431 108.8613 108.6845 122.0898 116.3506 121.5594 122.4846 118.0016 119.5137 119.6852 120.8081 119.5067 118.8886 120.532 120.5793 116.0635 123.5481 120.3168 110.4094 122.6283 126.9594 114.9891 121.6843 123.3236 121.5502 117.5896 120.7438 119.6231 119.8705 120.5064 119.7626 119.1894 121.0476 119.4628 120.4806 120.054 119.3601 120.5276 120.1118 119.4222 119.5339 121.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -12.6218 -132.1244 107.0968 29.0417 152.031 -86.6047 -10.9243 105.2093 -131.6842 28.4497 -90.7677 149.0263 154.0629 -29.0141 -52.8641 131.0316 -174.267 -0.3442 93.2538 -147.0157 -28.1082 -79.4046 40.3259 159.2334 0.3864 -179.037 173.7589 -5.6646 0.2038 -179.1909 -0.2415 179.1509 0.0176 179.4011 58.5837 -61.525 178.6526 -57.7022 -177.8109 62.3667 179.7613 59.6526 -60.1698 -170.804 10.163 -52.8125 128.1545 70.8762 -108.1568 -34.4758 84.1908 -151.043 -152.8587 -34.1921 90.5741 80.167 -161.1664 -36.4002 60.6762 -179.9408 -59.9428 174.4206 -66.1963 53.8016 -59.1746 60.2084 -179.7936 0.068 179.8631 179.1185 -1.0864 179.8499 -0.0108 0.751 -179.1096 -179.5984 0.3473 0.5953 -179.4589 0.077 -179.8148 179.9357 0.0439 177.3083 0.2789 -2.6382 -179.6676 -177.4045 -0.6066 2.4873 179.2852 -176.6274 3.4139 -0.645 179.3963 176.3781 -3.3834 0.2408 -179.5207 0.4958 179.9079 -179.5458 -0.1336 0.3058 -179.9547 -179.9372 -0.1977 179.9915 0.0504 0.5768 -179.3643 179.6057 -0.4532 -0.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522640032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.508847 0.000000 4.520437 10.198091 0.000000 2.946949 10.912301 2.250002 0.000000 4.976742 5.853517 6.316295 6.319874 0.000000 4.480798 12.489445 2.792859 2.888766 7.782294 0.000000 4.590980 13.490994 3.780336 3.137489 8.581937 1.336383 0.000000 6.537998 14.138786 4.050823 4.481209 9.814724 2.174214 2.243446 0.000000 3.151442 10.254494 1.398498 1.397593 5.686204 2.460903 3.268855 4.298696 0.000000 5.037297 10.511365 1.421189 2.297525 6.995858 3.609222 4.250626 4.439820 2.293549 0.000000 3.429802 11.239140 2.364377 2.427439 6.369352 1.435893 2.421126 3.569197 1.538962 3.478270 0.000000 4.315988 11.375959 2.278579 1.407896 7.321006 3.304700 3.482136 4.244239 2.287321 1.520136 3.322337 0.000000 2.733770 8.938021 2.410904 2.393261 4.162870 3.788919 4.604953 5.749631 1.523585 3.257472 2.509141 3.432596 0.000000 6.468336 11.371731 2.403640 3.626289 8.317894 4.146777 4.760586 4.226191 3.571527 1.509359 4.421084 2.556362 4.642403 0.000000 1.728130 8.964617 3.720295 2.957049 3.608621 4.559287 5.122129 6.653390 2.570856 4.407761 3.235384 4.221038 1.394963 5.866523 0.000000 3.993784 7.817509 2.733989 3.543661 3.658617 4.679285 5.690549 6.462041 2.519985 3.605214 3.452651 4.270836 1.390580 4.806786 2.373958 0.000000 2.653838 7.942898 4.825581 4.277838 2.332514 5.866144 6.478531 7.970980 3.843248 5.498167 4.485798 5.462124 2.426915 6.947041 1.384669 2.751679 0.000000 4.494741 6.611018 4.110458 4.713747 2.420025 5.962407 6.943371 7.811049 3.814866 4.878246 4.648826 5.508031 2.433823 6.074004 2.768540 1.384466 2.401596 0.000000 3.957344 6.686583 4.981280 5.004084 1.358388 6.466229 7.278871 8.481247 4.329727 5.692789 5.070384 6.007868 2.806822 7.035098 2.398191 2.388616 1.386561 1.387153 0.000000 5.754001 12.925952 3.024446 3.806929 8.624316 1.341676 2.188180 1.307740 3.285427 3.747996 2.501547 3.799514 4.644091 3.787279 5.629819 5.260288 6.890241 6.589214 7.304465 0.000000 5.873848 14.403275 4.355895 4.075631 9.726173 2.066816 1.310121 1.351144 4.213343 4.651844 3.448440 4.010471 5.657658 4.749820 6.324120 6.615089 7.686623 7.931750 8.400527 2.074081 0.000000 6.194990 4.490075 6.930511 7.189458 1.365100 8.718343 9.596600 10.650602 6.529480 7.509485 7.341565 8.025921 5.038480 8.725524 4.726259 4.240449 3.553632 2.877497 2.361823 9.436882 10.674602 0.000000 6.564578 3.985313 6.871611 7.151126 2.407403 8.976522 9.831620 10.795945 6.633286 7.206223 7.680488 7.790796 5.235742 8.360073 5.082171 4.383544 4.083744 3.173076 2.961013 9.629763 10.846043 1.388864 0.000000 7.312229 3.985398 7.983389 8.403529 2.354844 9.681154 10.623600 11.602212 7.626576 8.669376 8.292227 9.261741 6.146941 9.818846 5.860508 5.261333 4.663381 3.879596 3.475325 10.347578 11.692016 1.385627 2.406194 0.000000 7.932575 2.697376 7.878245 8.338045 3.659965 10.140133 11.044184 11.865497 7.802191 8.136758 8.883020 8.851120 6.466684 9.158542 6.428693 5.487267 5.463246 4.311595 4.294161 10.694231 12.002200 2.398881 1.384456 2.774847 0.000000 8.563808 2.697758 8.871638 9.438787 3.627479 10.775349 11.760390 12.610716 8.668277 9.463335 9.423117 10.174926 7.229580 10.514161 7.063559 6.217691 5.911426 4.861652 4.667435 11.352300 12.778024 2.399458 2.777900 1.385628 2.406279 0.000000 8.829523 1.726743 8.816548 9.402726 4.126945 10.976520 11.945032 12.724598 8.738431 9.216403 9.680749 9.983556 7.360151 10.204328 7.299756 6.306364 6.238283 5.032006 4.989451 11.503655 12.913342 2.763335 2.397474 2.395628 1.386427 1.385156 0.000000 5.175542 9.646472 2.066412 2.765767 6.498742 4.571257 5.225654 5.534402 2.785388 1.098664 4.192667 2.160918 3.260014 2.149680 4.337666 3.360508 5.228725 4.451498 5.275064 4.789165 5.717102 6.872102 6.410353 8.069174 7.268109 8.772035 8.407460 0.000000 4.075794 10.888405 2.631643 3.351169 6.181264 2.068449 3.253391 3.943229 2.158426 3.972627 1.091139 4.164545 2.718102 4.788520 3.545950 3.277893 4.591290 4.385876 4.942240 2.715032 4.108683 7.092185 7.536145 7.904981 8.684551 9.013490 9.357152 4.612183 0.000000 2.757032 11.508365 3.314230 2.713968 6.263850 2.054371 2.547160 4.198941 2.174294 4.306928 1.087515 3.865053 2.764262 5.366846 2.994981 3.900211 4.217866 4.911137 5.038223 3.311182 3.772721 7.375886 7.828557 8.318514 9.107211 9.536867 9.883122 4.938045 1.764403 0.000000 4.887281 12.412681 2.793849 2.075997 8.268921 2.973151 2.883703 3.448010 2.871694 2.177940 3.456944 1.097023 4.237234 2.658648 5.015349 5.124398 6.328878 6.422041 6.935675 3.307869 3.142893 9.023151 8.844506 10.228202 9.911082 11.168717 11.017749 3.052019 4.343205 4.001194 0.000000 4.597053 11.430298 3.209593 2.043511 7.560006 4.335681 4.341197 5.189511 3.153169 2.189930 4.297357 1.091000 4.017211 3.113189 4.604886 4.829067 5.738387 5.929828 6.316842 4.858232 4.845945 8.211663 7.838855 9.513252 8.863066 10.377658 10.079348 2.393490 5.165685 4.706773 1.775330 0.000000 7.067362 10.909961 2.697229 4.389849 8.298186 4.716263 5.524320 4.781323 4.046401 2.159648 4.868682 3.495555 4.914621 1.089501 6.234109 4.773414 7.190188 5.958550 7.071623 4.209262 5.503164 8.571142 8.182307 9.574666 8.864729 10.171936 9.837203 2.495519 5.008722 5.886601 3.698246 4.054830 0.000000 7.028394 11.762725 3.344529 4.137302 8.945687 4.999302 5.413876 4.916991 4.372493 2.141811 5.323846 2.852745 5.392531 1.090465 6.521136 5.588442 7.578165 6.789348 7.694270 4.680785 5.324790 9.299809 8.801066 10.446780 9.541982 11.084775 10.661995 2.479944 5.792252 6.195659 2.917832 3.045903 1.757700 0.000000 6.653200 12.263325 2.678213 3.805212 8.927716 3.614393 4.144751 3.259086 3.737391 2.159462 4.222313 2.794342 5.027123 1.090482 6.230698 5.339957 7.413937 6.678471 7.606319 3.024338 3.903066 9.437567 9.188577 10.499882 10.046043 11.265246 11.048655 3.066230 4.605175 5.175088 2.475540 3.517263 1.769657 1.765767 0.000000 4.864020 8.019728 2.338938 3.814060 4.537127 4.605997 5.734679 6.121709 2.692784 3.235122 3.592198 4.237217 2.133980 4.180321 3.356894 1.080741 3.832345 2.124683 3.361726 4.912067 6.483156 4.913341 4.928166 5.833367 5.853509 6.641551 6.641874 3.035728 3.295515 4.290151 5.012991 4.881702 3.956678 5.021468 4.731602 0.000000 2.771986 8.248309 5.800352 4.970313 2.542797 6.592431 7.061873 8.730586 4.713965 6.415176 5.241870 6.208370 3.404132 7.893059 2.144642 3.833031 1.081356 3.380422 2.140617 7.706294 8.320800 3.831053 4.454264 4.854227 5.823203 6.135033 6.537794 6.148487 5.410102 4.788883 7.044517 6.392546 8.198407 8.478410 8.337200 4.913688 0.000000 5.576145 5.811088 4.701485 5.618138 2.706710 6.727071 7.793106 8.449521 4.659063 5.435175 5.473463 6.267882 3.403992 6.468297 3.849907 2.139117 3.389346 1.081608 2.155412 7.202426 8.703182 2.661245 2.868441 3.437059 3.748460 4.207790 4.329640 4.928688 5.080413 5.835721 7.178973 6.686979 6.177009 7.175284 7.126660 2.438596 4.283821 0.000000 6.217241 12.420129 2.900149 4.277268 8.450156 2.131946 3.214922 2.134106 3.474846 3.778381 2.834759 4.232868 4.663588 3.672926 5.798385 4.995392 6.951113 6.289630 7.162540 1.078547 3.131681 9.152577 9.341355 9.983162 10.323085 10.915457 11.064020 4.730750 2.671238 3.788656 3.922140 5.306919 3.810019 4.672091 3.009391 4.470887 7.850332 6.763426 0.000000 6.509620 15.373949 5.322295 4.799396 10.633476 3.106202 2.090145 2.142468 5.141859 5.450060 4.434700 4.642298 6.579569 5.469744 7.148446 7.600338 8.520715 8.908818 9.314800 3.115127 1.078754 11.610372 11.759475 12.658394 12.930037 13.758517 13.876744 6.498667 5.145536 4.625003 3.668318 5.324567 6.291374 5.890142 4.594564 7.500577 9.086390 9.709484 4.143578 0.000000 5.962897 4.835798 6.267910 6.375468 2.669649 8.432595 9.208926 10.218993 6.015152 6.449226 7.191723 6.950979 4.691723 7.642385 4.550188 3.990577 3.712675 3.006734 2.814834 9.113612 10.210541 2.151003 1.082184 3.389160 2.138472 3.860010 3.377088 5.605322 7.185071 7.352318 8.027098 6.907362 7.555669 8.006905 8.500688 4.568599 4.136036 2.965899 8.902498 11.082297 0.000000 7.337239 4.843135 8.275187 8.666353 2.572348 9.707826 10.646498 11.672994 7.822333 9.095702 8.299468 9.630014 6.348746 10.265640 5.975504 5.554577 4.762930 4.219423 3.703798 10.406826 11.741978 2.139341 3.383965 1.081759 3.856578 2.145505 3.379183 8.601954 7.844749 8.240429 10.542920 9.960376 10.044169 10.966609 10.861080 6.169590 4.859778 3.884821 10.053110 12.709967 4.279871 0.000000 8.415548 2.841978 8.103543 8.563543 4.542341 10.518139 11.392595 12.144436 8.134499 8.183574 9.333278 8.927112 6.900222 9.124940 6.946855 5.939526 6.099040 4.916867 5.011217 11.022114 12.296275 3.379737 2.140582 3.855808 1.080974 3.385196 2.144088 7.230511 9.203803 9.619636 10.000072 8.839771 8.817737 9.395300 10.078086 6.211864 6.490436 4.373656 10.655287 13.197801 2.461452 4.937537 0.000000 9.449896 2.844335 9.755288 10.395126 4.494787 11.582473 12.598890 13.408573 9.563480 10.411447 10.227721 11.153352 8.132380 11.427026 7.965575 7.100891 6.799960 5.753759 5.570961 12.131155 13.611182 3.379698 3.858743 2.142347 3.385762 1.080847 2.143567 9.751769 9.745429 10.329895 12.126301 11.396778 11.040317 12.031166 12.151118 7.484980 6.981841 5.058047 11.652579 14.607349 4.940836 2.473398 4.277608 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4052190 0.0636439 0.0591043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.612608 0.000000 4.599705 10.278611 0.000000 3.049332 10.967235 2.281384 0.000000 5.020614 5.905742 6.355613 6.361647 0.000000 4.486383 12.617915 2.821097 2.909470 7.848066 0.000000 4.599121 13.631730 3.863470 3.201643 8.657367 1.359407 0.000000 6.559066 14.284293 4.079895 4.482812 9.898272 2.194855 2.265688 0.000000 3.199376 10.332269 1.421871 1.419710 5.717938 2.481655 3.328460 4.327030 0.000000 5.161496 10.619115 1.443201 2.309690 7.079340 3.602423 4.302101 4.395704 2.325126 0.000000 3.428292 11.355678 2.380926 2.455997 6.423743 1.449105 2.452037 3.603056 1.547048 3.489932 0.000000 4.458939 11.502961 2.294270 1.428344 7.427177 3.234619 3.467892 4.116597 2.308684 1.524247 3.298822 0.000000 2.772467 9.014776 2.438705 2.413176 4.187628 3.822422 4.660614 5.795536 1.530742 3.314933 2.531821 3.492874 0.000000 6.595006 11.455106 2.415086 3.666745 8.379796 4.153971 4.843896 4.195296 3.607089 1.513954 4.434516 2.576599 4.689713 0.000000 1.759271 9.042942 3.763936 3.009388 3.630563 4.581204 5.159559 6.691125 2.590106 4.495919 3.244581 4.325641 1.403133 5.945663 0.000000 4.039955 7.884336 2.736879 3.538249 3.683580 4.738814 5.768406 6.532377 2.524281 3.627146 3.504636 4.299454 1.397504 4.812096 2.388655 0.000000 2.683233 8.013925 4.866346 4.324400 2.348351 5.901086 6.524564 8.021946 3.864863 5.587123 4.509610 5.571934 2.438069 7.022918 1.390409 2.767264 0.000000 4.540874 6.668447 4.120339 4.718223 2.439824 6.027633 7.023262 7.890005 3.826406 4.913848 4.704944 5.557632 2.444064 6.087396 2.783594 1.390414 2.415524 0.000000 3.992894 6.749423 5.004448 5.026176 1.376231 6.516189 7.340700 8.546672 4.343864 5.755854 5.110132 6.089571 2.814170 7.079066 2.405736 2.396772 1.391919 1.392855 0.000000 5.769763 13.064111 3.020252 3.794941 8.700487 1.352339 2.213727 1.320324 3.293319 3.681567 2.524919 3.664171 4.677735 3.718902 5.657398 5.321322 6.933085 6.660176 7.362267 0.000000 5.892074 14.549762 4.427875 4.115580 9.808939 2.091564 1.322044 1.364385 4.266145 4.672169 3.484836 3.949132 5.714369 4.806977 6.366961 6.693910 7.739214 8.015051 8.467765 2.096060 0.000000 6.258996 4.524164 6.974605 7.229370 1.383664 8.799144 9.689163 10.747551 6.569826 7.593516 7.411443 8.133610 5.074733 8.785388 4.765004 4.269578 3.587835 2.898232 2.389727 9.526226 10.772928 0.000000 6.635939 4.021918 6.952322 7.191749 2.424125 9.076153 9.939787 10.910791 6.694930 7.321503 7.769824 7.918410 5.292530 8.462905 5.133578 4.434881 4.123535 3.211669 2.994213 9.739319 10.960039 1.394028 0.000000 7.369820 4.022598 8.001705 8.437320 2.372984 9.751691 10.708000 11.691004 7.652355 8.729402 8.350629 9.350939 6.170575 9.845291 5.890295 5.278101 4.692323 3.891829 3.498897 10.427071 11.782790 1.390724 2.420653 0.000000 8.011197 2.727636 7.962010 8.377243 3.684094 10.249611 11.162606 11.991068 7.868580 8.251024 8.981442 8.976762 6.528777 9.260575 6.486125 5.542418 5.509215 4.353359 4.332636 10.814352 12.126668 2.407574 1.391303 2.792745 0.000000 8.632000 2.727837 8.900025 9.473569 3.652502 10.858536 11.857526 12.711961 8.703763 9.529379 9.494220 10.268689 7.264291 10.546374 7.104117 6.244092 5.949847 4.882807 4.699421 11.444534 12.881270 2.407852 2.794852 1.392960 2.423858 0.000000 8.900602 1.758658 8.869691 9.434468 4.147280 11.072524 12.052508 12.838413 8.786710 9.302083 9.764725 10.088476 7.405945 10.266936 7.345962 6.344150 6.277232 5.059924 5.021039 11.610161 13.027206 2.765514 2.404681 2.403475 1.392950 1.391353 0.000000 5.280296 9.756185 2.072848 2.725224 6.576477 4.556163 5.255322 5.491503 2.787277 1.097956 4.191907 2.160629 3.297182 2.165901 4.409638 3.364674 5.306842 4.474807 5.329053 4.731951 5.722432 6.952610 6.523270 8.129092 7.381855 8.839729 8.494288 0.000000 4.073586 11.028965 2.617963 3.372798 6.251261 2.078263 3.277446 3.980724 2.155499 3.966337 1.091175 4.129710 2.745092 4.765177 3.557642 3.349348 4.622745 4.464215 4.998259 2.744347 4.142276 7.180071 7.649152 7.978628 8.808602 9.102360 9.464085 4.608141 0.000000 2.721205 11.616356 3.330668 2.741965 6.314092 2.062104 2.555590 4.229568 2.175908 4.321402 1.086699 3.851691 2.775601 5.386473 2.989009 3.945996 4.231949 4.964145 5.073627 3.337044 3.795303 7.441533 7.901850 8.380257 9.189394 9.608910 9.958752 4.933557 1.779006 0.000000 4.964925 12.512680 2.760855 2.085169 8.318890 2.798593 2.790178 3.226191 2.832030 2.179071 3.340133 1.095992 4.234740 2.702071 5.053506 5.102301 6.376476 6.420553 6.960517 3.063712 3.006847 9.083059 8.940270 10.262686 10.011768 11.214699 11.088726 3.063721 4.205531 3.900385 0.000000 4.787439 11.622305 3.241911 2.047543 7.737200 4.248780 4.281604 5.007552 3.190554 2.202342 4.281256 1.090347 4.118180 3.126623 4.764876 4.899313 5.914956 6.031961 6.462992 4.698440 4.721044 8.390615 8.033146 9.676451 9.053134 10.544263 10.252445 2.421719 5.148884 4.698810 1.788425 0.000000 7.155197 10.956209 2.682529 4.406262 8.311680 4.734319 5.615347 4.801499 4.056096 2.155818 4.871167 3.506420 4.926409 1.091913 6.271550 4.742470 7.220417 5.930177 7.070460 4.180601 5.588818 8.583248 8.248185 9.548586 8.933521 10.154445 9.859698 2.505208 4.973635 5.890632 3.725942 4.071699 0.000000 7.185373 11.858361 3.363889 4.180826 9.032733 4.995410 5.484378 4.846474 4.416059 2.149219 5.339831 2.886003 5.455287 1.093452 6.625947 5.602730 7.682427 6.815229 7.760333 4.589050 5.354480 9.381761 8.922796 10.495706 9.659891 11.136493 10.741066 2.503277 5.774217 6.220063 3.004643 3.068571 1.769600 0.000000 6.760521 12.335483 2.675453 3.856575 8.970802 3.608815 4.231804 3.220024 3.763308 2.154771 4.217761 2.801101 5.058728 1.092025 6.290487 5.335565 7.469623 6.680200 7.632999 2.927558 3.972059 9.480970 9.277310 10.507774 10.135871 11.280555 11.097568 3.072456 4.551565 5.181440 2.496852 3.509050 1.776441 1.775730 0.000000 4.901142 8.101332 2.302717 3.773836 4.572463 4.660389 5.807575 6.186924 2.675718 3.201371 3.639410 4.209187 2.131470 4.132371 3.366178 1.081878 3.849119 2.141448 3.377970 4.968771 6.556555 4.953085 4.993596 5.861266 5.925187 6.680129 6.695339 2.984536 3.370376 4.331589 4.943943 4.884963 3.880458 4.974628 4.681529 0.000000 2.801077 8.309906 5.849113 5.033932 2.546883 6.625555 7.104026 8.780210 4.742639 6.518122 5.263480 6.339439 3.418861 7.985353 2.154788 3.848715 1.081478 3.391095 2.142396 7.747989 8.370827 3.857104 4.478820 4.879775 5.855223 6.168721 6.567177 6.240352 5.435450 4.800822 7.115145 6.596640 8.241506 8.604824 8.408815 4.930575 0.000000 5.622623 5.851419 4.712123 5.617713 2.712769 6.811281 7.889983 8.550613 4.676548 5.461415 5.546574 6.307174 3.419757 6.469334 3.865481 2.152276 3.398580 1.081933 2.154974 7.296254 8.805430 2.658499 2.885842 3.430790 3.771819 4.210497 4.339849 4.941980 5.182421 5.905143 7.173671 6.773804 6.137967 7.182103 7.120486 2.473042 4.286830 0.000000 6.225725 12.552573 2.835370 4.230608 8.519989 2.136085 3.238488 2.148660 3.450658 3.651968 2.848716 4.059876 4.678265 3.515107 5.812569 5.041320 6.984038 6.350591 7.211688 1.077967 3.153933 9.234337 9.444395 10.055933 10.437580 11.001354 11.165142 4.627392 2.703078 3.814200 3.650655 5.120160 3.694759 4.498045 2.803433 4.514662 7.882652 6.851552 0.000000 6.529974 15.518094 5.406316 4.851283 10.714951 3.132015 2.100329 2.155038 5.202274 5.487893 4.472212 4.604686 6.639466 5.555071 7.194368 7.679538 8.574223 8.991358 9.381522 3.137237 1.079239 11.707442 11.870524 12.748638 13.051289 13.860778 13.988345 6.516921 5.178339 4.647374 3.589651 5.209457 6.404407 5.950526 4.701670 7.573550 9.137785 9.809605 4.166726 0.000000 6.025687 4.881176 6.369394 6.414109 2.668926 8.529132 9.312209 10.330578 6.082406 6.588433 7.277833 7.093994 4.750885 7.779783 4.596757 4.045259 3.740546 3.041765 2.833337 9.220765 10.320140 2.149365 1.082930 3.398185 2.153637 3.877713 3.391354 5.744141 7.294868 7.413409 8.145281 7.116676 7.662295 8.165582 8.622579 4.638429 4.144745 2.981160 9.002681 11.188652 0.000000 7.371447 4.888280 8.257698 8.684400 2.575782 9.749585 10.703391 11.734485 7.819726 9.123711 8.328371 9.691446 6.344557 10.254243 5.980269 5.545691 4.770913 4.210069 3.707928 10.457712 11.805800 2.138996 3.393877 1.082775 3.875327 2.160674 3.393611 8.631114 7.884528 8.280288 10.539651 10.097879 9.975954 10.979973 10.828136 6.170838 4.869861 3.862761 10.097818 12.774174 4.280038 0.000000 8.506537 2.861496 8.218239 8.613105 4.570980 10.646759 11.529036 12.289332 8.221945 8.326666 9.450235 9.074323 6.981063 9.265706 7.018633 6.012631 6.154674 4.971595 5.057622 11.162166 12.439166 3.393047 2.152866 3.875021 1.082329 3.401151 2.149845 7.374244 9.347928 9.713629 10.134547 9.047234 8.933829 9.550784 10.208200 6.303575 6.529192 4.410459 10.789673 13.337018 2.490045 4.957631 0.000000 9.519287 2.863491 9.769828 10.428840 4.525004 11.662140 12.693995 13.506347 9.593100 10.463285 10.295337 11.237220 8.163202 11.437948 8.005651 7.122808 6.840761 5.773337 5.605343 12.219055 13.712075 3.392705 3.877061 2.154785 3.401738 1.082245 2.148950 9.806369 9.829001 10.403922 12.157921 11.554549 10.997896 12.060961 12.144274 7.517282 7.021024 5.060381 11.734088 14.707772 4.959933 2.501138 4.290060 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020917 0.0626489 0.0579359 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 2669.5197645539 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 -0.0520972376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.3823992468 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 -0.0525210742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7083979147 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 -0.0525990049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8968191073 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 -0.0526624777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6631970705 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 -0.0525651036 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.9292351787 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 -0.0526047312 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7949715225 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 -0.0525954040 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6175938954 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 -0.0525840644 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5773846483 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 -0.0525873165 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5737475655 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 -0.0525901497 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5790617198 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 -0.0525906267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5908651690 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 -0.0525921811 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5848458242 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 -0.0525910462 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5841061016 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 -0.0525919626 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5619751221 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 -0.0525888603 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5651546605 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 -0.0525891965 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5688994171 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 -0.0525876681 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= 1.14D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.53D-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 -2044.33300198716 -2044.57213467311 -0.239132685952 -2044.88932112690 -0.317186453795 -2044.91600785632 -0.026686729421 -2044.93714615435 -0.021138298030 -2044.93791177419 -0.000765619838 -2044.93802638204 -0.000114607845 -2044.93803408172 -0.000007699684 -2044.93803483661 -0.000000754890 -2044.93803503665 -0.000000200040 -2044.93803505182 -0.000000015170 -2044.93803505367 -0.000000001852 -2044.93803505385 -0.000000000178 -2044.93803505381 0.000000000040 -2044.93803505392 -0.000000000114 -2044.93803505387 0.000000000052 -2044.93803505 16 2.039050419495e+03 -1.019671385081e+04 3.418507977699e+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. -1.07042163e+00 7.64132783e-01 5.84517758e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007700487 0.003751781 0.012478061 -0.009807803 0.002797168 -0.010635091 -0.001830752 -0.011923863 -0.008849150 0.003268193 0.009741946 0.010280354 -0.004384474 0.000318434 0.011642260 -0.012024972 -0.002067461 -0.002087283 0.002328008 0.011194383 0.015656778 0.011665231 -0.006076527 -0.007913113 -0.009880611 -0.005473883 0.006165790 0.003852870 0.006546381 -0.007417356 -0.006031953 -0.003511762 0.004904788 0.009398416 0.005440060 -0.006219352 -0.000270117 -0.000359008 -0.000769534 0.002200414 -0.001293692 -0.003226353 -0.003528425 -0.001009261 -0.002870274 0.000605221 -0.002455713 -0.005078092 -0.002325514 0.001860344 0.003952788 -0.002501318 -0.002533873 -0.004593699 0.007096343 0.000005733 -0.000617697 -0.009573071 -0.008612474 -0.011461468 0.017235022 0.002065662 0.004493317 -0.004347588 0.000166042 -0.005667492 0.004044721 0.003624830 -0.000245019 -0.002151167 -0.003101812 0.003768167 0.002329335 0.003842539 -0.003363598 -0.004477923 -0.003201316 0.000754989 0.004154877 -0.001225549 0.004716621 -0.001341659 -0.000125414 0.001133409 -0.000101667 0.000297136 -0.001804178 0.000283974 0.001696634 -0.000300471 -0.000582396 -0.001977020 0.001048436 -0.000715639 0.000693984 0.000762930 -0.001870974 -0.000963986 -0.000535069 0.000951747 0.002131880 -0.000631847 0.000081571 -0.001079230 0.001723262 0.001974953 -0.000363026 -0.000398289 -0.000824274 0.000188807 -0.000129279 -0.001075511 0.000641398 0.000342116 -0.000650663 0.000794936 0.000165075 0.000481216 0.000225703 0.000250199 0.001013249 -0.000670807 0.000976501 0.001067394 -0.000422697 0.001076453 -0.000235948 0.000742809 -0.001032809 -0.001198823 -0.000320216 -0.000445782 0.017235022 0.005051129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94298200724 -2044.94300507865 -0.000023071410 -2044.94300503562 0.000000043035 -2044.94300529728 -0.000000261660 -2044.94300531051 -0.000000013235 -2044.94300531334 -0.000000002832 -2044.94300531357 -0.000000000226 -2044.94300531373 -0.000000000163 -2044.94300531386 -0.000000000123 -2044.94300531391 -0.000000000056 -2044.94300531 10 2.038245470774e+03 -1.015473451460e+04 3.398029726758e+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) PT191557.300S Sun Jul 18 20:37:05 2021 -1.02801876e+00 8.25055919e-01 5.83425462e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9430053 7.321E-9 9.392E-6 -9.2518818,5.7837739,3.468108,13.2005385,-10.1910994,-2.5852094 C01 [X(C19H17Cl2N3O3)] -0.8285857 0.210424 -1.003365 -0.000013800 -0.000003082 -0.000013537 0.000014738 -0.000005023 0.000017290 -0.000010781 0.000001874 0.000011099 0.000021913 0.000008598 -0.000003360 0.000003221 -0.000001187 -0.000001136 0.000005426 -0.000006697 0.000026841 -0.000016049 0.000011515 0.000003873 -0.000003536 -0.000010754 0.000000499 -0.000000306 -0.000024168 -0.000009250 0.000000072 0.000007189 -0.000022987 -0.000013127 -0.000004562 -0.000000117 0.000000130 0.000005973 0.000020305 -0.000033482 0.000008525 0.000000776 0.000006007 -0.000000943 0.000000407 0.000012461 0.000003575 0.000013277 0.000006607 -0.000001917 0.000002391 -0.000005718 -0.000012022 -0.000024826 0.000009505 -0.000002970 -0.000006109 0.000007292 0.000005071 0.000011833 0.000014198 0.000007054 -0.000026873 0.000004180 -0.000001762 -0.000005681 -0.000002017 -0.000004729 0.000000282 -0.000015583 0.000007481 -0.000014854 0.000001199 0.000006167 -0.000004236 0.000011988 -0.000010502 0.000019545 0.000020659 0.000006051 0.000006835 -0.000018315 0.000002109 -0.000014221 -0.000001786 -0.000003805 0.000005387 0.000005386 -0.000001946 0.000000574 0.000007373 0.000011015 -0.000008086 0.000000256 -0.000004267 -0.000001534 -0.000005392 -0.000002095 -0.000003261 -0.000001682 0.000001806 0.000001478 -0.000000558 -0.000001848 0.000003757 -0.000003262 0.000002087 0.000000428 0.000002004 0.000004013 0.000004363 0.000001708 0.000002139 0.000003764 -0.000002089 0.000000819 0.000004384 -0.000000583 0.000004200 0.000003898 -0.000003440 -0.000001833 -0.000001508 -0.000000806 -0.000001631 0.000000026 -0.000002792 0.000000281 -0.000002508 -0.000000307 0.000000897 0.000000523 -0.000000909 -0.000000696 0.000000249 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-CIBELES2-321 PAULAPLA Optimization difenoconazole_RS 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_RS 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_RS/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 1.7587 1.4219 1.4432 1.4197 1.4283 1.3762 1.3837 1.3594 1.4491 1.3523 1.322 1.3203 1.3644 1.547 1.5307 1.5242 1.514 1.098 1.0912 1.0867 1.096 1.0903 1.4031 1.3975 1.0919 1.0935 1.092 1.3904 1.3904 1.0819 1.3919 1.0815 1.3929 1.0819 1.078 1.0792 1.394 1.3907 1.3913 1.0829 1.393 1.0828 1.3929 1.0823 1.3914 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4914 108.3123 119.9655 121.6029 109.4413 128.624 102.5144 102.6444 106.8077 106.5575 111.3163 111.6831 109.6932 110.6927 101.2393 109.4869 108.553 116.0037 109.9035 111.0401 111.8035 108.9811 107.9657 108.3366 110.187 109.5421 102.8875 110.6974 108.0172 111.487 113.7392 109.7699 123.913 119.0242 117.0562 110.5992 109.9828 110.509 108.1431 108.8613 108.6845 122.0898 116.3506 121.5594 122.4846 118.0016 119.5137 119.6852 120.8081 119.5067 118.8886 120.532 120.5793 116.0635 123.5481 120.3168 110.4094 122.6283 126.9594 114.9891 121.6843 123.3236 121.5502 117.5896 120.7438 119.6231 119.8705 120.5064 119.7626 119.1894 121.0476 119.4628 120.4806 120.054 119.3601 120.5276 120.1118 119.4222 119.5339 121.0438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -12.6218 -132.1244 107.0968 29.0417 152.031 -86.6047 -10.9243 105.2093 -131.6842 28.4497 -90.7677 149.0263 154.0629 -29.0141 -52.8641 131.0316 -174.267 -0.3442 93.2538 -147.0157 -28.1082 -79.4046 40.3259 159.2334 0.3864 -179.037 173.7589 -5.6646 0.2038 -179.1909 -0.2415 179.1509 0.0176 179.4011 58.5837 -61.525 178.6526 -57.7022 -177.8109 62.3667 179.7613 59.6526 -60.1698 -170.804 10.163 -52.8125 128.1545 70.8762 -108.1568 -34.4758 84.1908 -151.043 -152.8587 -34.1921 90.5741 80.167 -161.1664 -36.4002 60.6762 -179.9408 -59.9428 174.4206 -66.1963 53.8016 -59.1746 60.2084 -179.7936 0.068 179.8631 179.1185 -1.0864 179.8499 -0.0108 0.751 -179.1096 -179.5984 0.3473 0.5953 -179.4589 0.077 -179.8148 179.9357 0.0439 177.3083 0.2789 -2.6382 -179.6676 -177.4045 -0.6066 2.4873 179.2852 -176.6274 3.4139 -0.645 179.3963 176.3781 -3.3834 0.2408 -179.5207 0.4958 179.9079 -179.5458 -0.1336 0.3058 -179.9547 -179.9372 -0.1977 179.9915 0.0504 0.5768 -179.3643 179.6057 -0.4532 -0.1349 179.8061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00248 0.00397 0.00475 0.00647 0.00780 0.00856 0.00892 0.01309 0.01379 0.01685 0.01742 0.01775 0.01819 0.01845 0.02106 0.02149 0.02294 0.02342 0.02479 0.02486 0.02614 0.02729 0.02744 0.02930 0.02940 0.03104 0.03546 0.03677 0.03794 0.04226 0.04307 0.04509 0.04531 0.04731 0.05196 0.05242 0.05767 0.06041 0.07239 0.07278 0.08296 0.09071 0.09462 0.10131 0.10521 0.10788 0.10843 0.11112 0.11266 0.11431 0.11552 0.11575 0.11580 0.11685 0.12210 0.12326 0.12560 0.15058 0.15319 0.15838 0.16071 0.16133 0.17420 0.17660 0.17815 0.18335 0.19352 0.19485 0.19865 0.20874 0.21120 0.21582 0.21860 0.22016 0.23307 0.24178 0.24526 0.24886 0.25116 0.25460 0.25906 0.28203 0.28950 0.29956 0.30223 0.30861 0.31488 0.31822 0.32771 0.33249 0.33511 0.33692 0.33944 0.34060 0.34374 0.34469 0.35190 0.35404 0.35843 0.35944 0.36106 0.36203 0.36351 0.36394 0.36528 0.36792 0.37179 0.37252 0.38207 0.40033 0.40793 0.41230 0.41280 0.42954 0.44508 0.45763 0.46326 0.46492 0.46755 0.48596 0.50905 0.50989 0.51790 0.52043 0.60046 Angle between quadratic step and forces= 73.95 degrees. 1 2 0.00036075 0.00000007 0.00000004 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 3.32454 3.32338 2.68695 2.72725 2.68286 2.69918 2.60070 2.61475 2.56891 2.73841 2.55555 2.49830 2.49505 2.57831 2.92350 2.89268 2.88041 2.86096 2.07484 2.06202 2.05356 2.07113 2.06046 2.65154 2.64090 2.06342 2.06632 2.06363 2.62749 2.62750 2.04445 2.63035 2.04370 2.63211 2.04456 2.03706 2.03947 2.63433 2.62809 2.62918 2.04644 2.63231 2.04615 2.63229 2.04531 2.62928 2.04515 1.89353 1.89041 2.09379 2.12237 1.91011 2.24491 1.78921 1.79148 1.86415 1.85978 1.94284 1.94924 1.91451 1.93195 1.76696 1.91091 1.89461 2.02465 1.91818 1.93801 1.95134 1.90208 1.88436 1.89083 1.92313 1.91187 1.79572 1.93203 1.88526 1.94582 1.98512 1.91585 2.16269 2.07736 2.04302 1.93032 1.91956 1.92875 1.88745 1.89999 1.89690 2.13087 2.03070 2.12161 2.13776 2.05952 2.08591 2.08890 2.10850 2.08579 2.07500 2.10368 2.10451 2.02569 2.15632 2.09992 1.92701 2.14027 2.21586 2.00694 2.12379 2.15240 2.12145 2.05232 2.10738 2.08782 2.09213 2.10323 2.09025 2.08025 2.11268 2.08502 2.10278 2.09534 2.08323 2.10360 2.09635 2.08431 2.08626 2.11261 -0.22029 -2.30601 1.86919 0.50687 2.65344 -1.51154 -0.19067 1.83625 -2.29832 0.49654 -1.58419 2.60100 2.68890 -0.50639 -0.92265 2.28693 -3.04153 -0.00601 1.62759 -2.56591 -0.49058 -1.38587 0.70382 2.77915 0.00674 -3.12479 3.03266 -0.09887 0.00356 -3.12747 -0.00421 3.12677 0.00031 3.13114 1.02248 -1.07381 3.11808 -1.00709 -3.10339 1.08850 3.13743 1.04113 -1.05016 -2.98109 0.17738 -0.92175 2.23672 1.23702 -1.88769 -0.60172 1.46941 -2.63620 -2.66789 -0.59676 1.58082 1.39918 -2.81288 -0.63530 1.05900 -3.14056 -1.04620 3.04421 -1.15534 0.93901 -1.03279 1.05084 -3.13799 0.00119 3.13920 3.12621 -0.01896 3.13897 -0.00019 0.01311 -3.12605 -3.13458 0.00606 0.01039 -3.13215 0.00134 -3.13836 3.14047 0.00077 3.09461 0.00487 -0.04604 -3.13579 -3.09629 -0.01059 0.04341 3.12912 -3.08273 0.05958 -0.01126 3.13106 3.07838 -0.05905 0.00420 -3.13323 0.00865 3.13999 -3.13366 -0.00233 0.00534 -3.14080 -3.14050 -0.00345 3.14144 0.00088 0.01007 -3.13050 3.13471 -0.00791 -0.00236 3.13821 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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6.516921 5.178339 4.647374 3.589651 5.209457 6.404407 5.950526 4.701670 7.573550 9.137785 9.809605 4.166726 0.000000 6.025687 4.881176 6.369394 6.414109 2.668926 8.529132 9.312209 10.330578 6.082406 6.588433 7.277833 7.093994 4.750885 7.779783 4.596757 4.045259 3.740546 3.041765 2.833337 9.220765 10.320140 2.149365 1.082930 3.398185 2.153637 3.877713 3.391354 5.744141 7.294868 7.413409 8.145281 7.116676 7.662295 8.165582 8.622579 4.638429 4.144745 2.981160 9.002681 11.188652 0.000000 7.371447 4.888280 8.257698 8.684400 2.575782 9.749585 10.703391 11.734485 7.819726 9.123711 8.328371 9.691446 6.344557 10.254243 5.980269 5.545691 4.770913 4.210069 3.707928 10.457712 11.805800 2.138996 3.393877 1.082775 3.875327 2.160674 3.393611 8.631114 7.884528 8.280288 10.539651 10.097879 9.975954 10.979973 10.828136 6.170838 4.869861 3.862761 10.097818 12.774174 4.280038 0.000000 8.506537 2.861496 8.218239 8.613105 4.570980 10.646759 11.529036 12.289332 8.221945 8.326666 9.450235 9.074323 6.981063 9.265706 7.018633 6.012631 6.154674 4.971595 5.057622 11.162166 12.439166 3.393047 2.152866 3.875021 1.082329 3.401151 2.149845 7.374244 9.347928 9.713629 10.134547 9.047234 8.933829 9.550784 10.208200 6.303575 6.529192 4.410459 10.789673 13.337018 2.490045 4.957631 0.000000 9.519287 2.863491 9.769828 10.428840 4.525004 11.662140 12.693995 13.506347 9.593100 10.463285 10.295337 11.237220 8.163202 11.437948 8.005651 7.122808 6.840761 5.773337 5.605343 12.219055 13.712075 3.392705 3.877061 2.154785 3.401738 1.082245 2.148950 9.806369 9.829001 10.403922 12.157921 11.554549 10.997896 12.060961 12.144274 7.517282 7.021024 5.060381 11.734088 14.707772 4.959933 2.501138 4.290060 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020917 0.0626489 0.0579359 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= 1.14D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.53D-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 -2044.94300531404 -2044.94300531383 0.000000000213 -2044.94300531 2 2.038245470843e+03 -1.015473451430e+04 3.398029726398e+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 70.25% 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= 3.52D+02 8.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.93D+01 1.26D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.70D-01 4.81D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.19D-03 3.98D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.01D-05 2.59D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.93D-08 9.35D-06. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.76D-11 3.28D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.98D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.967 -19.546 251.512 19.661 -1.019 200.417 490.371 -32.562 413.516 42.548 -12.675 337.525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148620.200S Sun Jul 18 23:11:56 2021 -1.02801872e+00 8.25056134e-01 5.83453983e-03 3.91966917e+02 -1.95464675e+01 2.51511605e+02 1.96614136e+01 -1.01879479e+00 2.00416518e+02 -0.0009 0.0008 0.0013 0.9163 1.9406 3.1496 9.7816 22.7424 32.5697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-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=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/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_RS 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 2673.5688994171 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 -0.0525876681 0.000000 10.612608 0.000000 4.599705 10.278611 0.000000 3.049332 10.967235 2.281384 0.000000 5.020614 5.905742 6.355613 6.361647 0.000000 4.486383 12.617915 2.821097 2.909470 7.848066 0.000000 4.599121 13.631730 3.863470 3.201643 8.657367 1.359407 0.000000 6.559066 14.284293 4.079895 4.482812 9.898272 2.194855 2.265688 0.000000 3.199376 10.332269 1.421871 1.419710 5.717938 2.481655 3.328460 4.327030 0.000000 5.161496 10.619115 1.443201 2.309690 7.079340 3.602423 4.302101 4.395704 2.325126 0.000000 3.428292 11.355678 2.380926 2.455997 6.423743 1.449105 2.452037 3.603056 1.547048 3.489932 0.000000 4.458939 11.502961 2.294270 1.428344 7.427177 3.234619 3.467892 4.116597 2.308684 1.524247 3.298822 0.000000 2.772467 9.014776 2.438705 2.413176 4.187628 3.822422 4.660614 5.795536 1.530742 3.314933 2.531821 3.492874 0.000000 6.595006 11.455106 2.415086 3.666745 8.379796 4.153971 4.843896 4.195296 3.607089 1.513954 4.434516 2.576599 4.689713 0.000000 1.759271 9.042942 3.763936 3.009388 3.630563 4.581204 5.159559 6.691125 2.590106 4.495919 3.244581 4.325641 1.403133 5.945663 0.000000 4.039955 7.884336 2.736879 3.538249 3.683580 4.738814 5.768406 6.532377 2.524281 3.627146 3.504636 4.299454 1.397504 4.812096 2.388655 0.000000 2.683233 8.013925 4.866346 4.324400 2.348351 5.901086 6.524564 8.021946 3.864863 5.587123 4.509610 5.571934 2.438069 7.022918 1.390409 2.767264 0.000000 4.540874 6.668447 4.120339 4.718223 2.439824 6.027633 7.023262 7.890005 3.826406 4.913848 4.704944 5.557632 2.444064 6.087396 2.783594 1.390414 2.415524 0.000000 3.992894 6.749423 5.004448 5.026176 1.376231 6.516189 7.340700 8.546672 4.343864 5.755854 5.110132 6.089571 2.814170 7.079066 2.405736 2.396772 1.391919 1.392855 0.000000 5.769763 13.064111 3.020252 3.794941 8.700487 1.352339 2.213727 1.320324 3.293319 3.681567 2.524919 3.664171 4.677735 3.718902 5.657398 5.321322 6.933085 6.660176 7.362267 0.000000 5.892074 14.549762 4.427875 4.115580 9.808939 2.091564 1.322044 1.364385 4.266145 4.672169 3.484836 3.949132 5.714369 4.806977 6.366961 6.693910 7.739214 8.015051 8.467765 2.096060 0.000000 6.258996 4.524164 6.974605 7.229370 1.383664 8.799144 9.689163 10.747551 6.569826 7.593516 7.411443 8.133610 5.074733 8.785388 4.765004 4.269578 3.587835 2.898232 2.389727 9.526226 10.772928 0.000000 6.635939 4.021918 6.952322 7.191749 2.424125 9.076153 9.939787 10.910791 6.694930 7.321503 7.769824 7.918410 5.292530 8.462905 5.133578 4.434881 4.123535 3.211669 2.994213 9.739319 10.960039 1.394028 0.000000 7.369820 4.022598 8.001705 8.437320 2.372984 9.751691 10.708000 11.691004 7.652355 8.729402 8.350629 9.350939 6.170575 9.845291 5.890295 5.278101 4.692323 3.891829 3.498897 10.427071 11.782790 1.390724 2.420653 0.000000 8.011197 2.727636 7.962010 8.377243 3.684094 10.249611 11.162606 11.991068 7.868580 8.251024 8.981442 8.976762 6.528777 9.260575 6.486125 5.542418 5.509215 4.353359 4.332636 10.814352 12.126668 2.407574 1.391303 2.792745 0.000000 8.632000 2.727837 8.900025 9.473569 3.652502 10.858536 11.857526 12.711961 8.703763 9.529379 9.494220 10.268689 7.264291 10.546374 7.104117 6.244092 5.949847 4.882807 4.699421 11.444534 12.881270 2.407852 2.794852 1.392960 2.423858 0.000000 8.900602 1.758658 8.869691 9.434468 4.147280 11.072524 12.052508 12.838413 8.786710 9.302083 9.764725 10.088476 7.405945 10.266936 7.345962 6.344150 6.277232 5.059924 5.021039 11.610161 13.027206 2.765514 2.404681 2.403475 1.392950 1.391353 0.000000 5.280296 9.756185 2.072848 2.725224 6.576477 4.556163 5.255322 5.491503 2.787277 1.097956 4.191907 2.160629 3.297182 2.165901 4.409638 3.364674 5.306842 4.474807 5.329053 4.731951 5.722432 6.952610 6.523270 8.129092 7.381855 8.839729 8.494288 0.000000 4.073586 11.028965 2.617963 3.372798 6.251261 2.078263 3.277446 3.980724 2.155499 3.966337 1.091175 4.129710 2.745092 4.765177 3.557642 3.349348 4.622745 4.464215 4.998259 2.744347 4.142276 7.180071 7.649152 7.978628 8.808602 9.102360 9.464085 4.608141 0.000000 2.721205 11.616356 3.330668 2.741965 6.314092 2.062104 2.555590 4.229568 2.175908 4.321402 1.086699 3.851691 2.775601 5.386473 2.989009 3.945996 4.231949 4.964145 5.073627 3.337044 3.795303 7.441533 7.901850 8.380257 9.189394 9.608910 9.958752 4.933557 1.779006 0.000000 4.964925 12.512680 2.760855 2.085169 8.318890 2.798593 2.790178 3.226191 2.832030 2.179071 3.340133 1.095992 4.234740 2.702071 5.053506 5.102301 6.376476 6.420553 6.960517 3.063712 3.006847 9.083059 8.940270 10.262686 10.011768 11.214699 11.088726 3.063721 4.205531 3.900385 0.000000 4.787439 11.622305 3.241911 2.047543 7.737200 4.248780 4.281604 5.007552 3.190554 2.202342 4.281256 1.090347 4.118180 3.126623 4.764876 4.899313 5.914956 6.031961 6.462992 4.698440 4.721044 8.390615 8.033146 9.676451 9.053134 10.544263 10.252445 2.421719 5.148884 4.698810 1.788425 0.000000 7.155197 10.956209 2.682529 4.406262 8.311680 4.734319 5.615347 4.801499 4.056096 2.155818 4.871167 3.506420 4.926409 1.091913 6.271550 4.742470 7.220417 5.930177 7.070460 4.180601 5.588818 8.583248 8.248185 9.548586 8.933521 10.154445 9.859698 2.505208 4.973635 5.890632 3.725942 4.071699 0.000000 7.185373 11.858361 3.363889 4.180826 9.032733 4.995410 5.484378 4.846474 4.416059 2.149219 5.339831 2.886003 5.455287 1.093452 6.625947 5.602730 7.682427 6.815229 7.760333 4.589050 5.354480 9.381761 8.922796 10.495706 9.659891 11.136493 10.741066 2.503277 5.774217 6.220063 3.004643 3.068571 1.769600 0.000000 6.760521 12.335483 2.675453 3.856575 8.970802 3.608815 4.231804 3.220024 3.763308 2.154771 4.217761 2.801101 5.058728 1.092025 6.290487 5.335565 7.469623 6.680200 7.632999 2.927558 3.972059 9.480970 9.277310 10.507774 10.135871 11.280555 11.097568 3.072456 4.551565 5.181440 2.496852 3.509050 1.776441 1.775730 0.000000 4.901142 8.101332 2.302717 3.773836 4.572463 4.660389 5.807575 6.186924 2.675718 3.201371 3.639410 4.209187 2.131470 4.132371 3.366178 1.081878 3.849119 2.141448 3.377970 4.968771 6.556555 4.953085 4.993596 5.861266 5.925187 6.680129 6.695339 2.984536 3.370376 4.331589 4.943943 4.884963 3.880458 4.974628 4.681529 0.000000 2.801077 8.309906 5.849113 5.033932 2.546883 6.625555 7.104026 8.780210 4.742639 6.518122 5.263480 6.339439 3.418861 7.985353 2.154788 3.848715 1.081478 3.391095 2.142396 7.747989 8.370827 3.857104 4.478820 4.879775 5.855223 6.168721 6.567177 6.240352 5.435450 4.800822 7.115145 6.596640 8.241506 8.604824 8.408815 4.930575 0.000000 5.622623 5.851419 4.712123 5.617713 2.712769 6.811281 7.889983 8.550613 4.676548 5.461415 5.546574 6.307174 3.419757 6.469334 3.865481 2.152276 3.398580 1.081933 2.154974 7.296254 8.805430 2.658499 2.885842 3.430790 3.771819 4.210497 4.339849 4.941980 5.182421 5.905143 7.173671 6.773804 6.137967 7.182103 7.120486 2.473042 4.286830 0.000000 6.225725 12.552573 2.835370 4.230608 8.519989 2.136085 3.238488 2.148660 3.450658 3.651968 2.848716 4.059876 4.678265 3.515107 5.812569 5.041320 6.984038 6.350591 7.211688 1.077967 3.153933 9.234337 9.444395 10.055933 10.437580 11.001354 11.165142 4.627392 2.703078 3.814200 3.650655 5.120160 3.694759 4.498045 2.803433 4.514662 7.882652 6.851552 0.000000 6.529974 15.518094 5.406316 4.851283 10.714951 3.132015 2.100329 2.155038 5.202274 5.487893 4.472212 4.604686 6.639466 5.555071 7.194368 7.679538 8.574223 8.991358 9.381522 3.137237 1.079239 11.707442 11.870524 12.748638 13.051289 13.860778 13.988345 6.516921 5.178339 4.647374 3.589651 5.209457 6.404407 5.950526 4.701670 7.573550 9.137785 9.809605 4.166726 0.000000 6.025687 4.881176 6.369394 6.414109 2.668926 8.529132 9.312209 10.330578 6.082406 6.588433 7.277833 7.093994 4.750885 7.779783 4.596757 4.045259 3.740546 3.041765 2.833337 9.220765 10.320140 2.149365 1.082930 3.398185 2.153637 3.877713 3.391354 5.744141 7.294868 7.413409 8.145281 7.116676 7.662295 8.165582 8.622579 4.638429 4.144745 2.981160 9.002681 11.188652 0.000000 7.371447 4.888280 8.257698 8.684400 2.575782 9.749585 10.703391 11.734485 7.819726 9.123711 8.328371 9.691446 6.344557 10.254243 5.980269 5.545691 4.770913 4.210069 3.707928 10.457712 11.805800 2.138996 3.393877 1.082775 3.875327 2.160674 3.393611 8.631114 7.884528 8.280288 10.539651 10.097879 9.975954 10.979973 10.828136 6.170838 4.869861 3.862761 10.097818 12.774174 4.280038 0.000000 8.506537 2.861496 8.218239 8.613105 4.570980 10.646759 11.529036 12.289332 8.221945 8.326666 9.450235 9.074323 6.981063 9.265706 7.018633 6.012631 6.154674 4.971595 5.057622 11.162166 12.439166 3.393047 2.152866 3.875021 1.082329 3.401151 2.149845 7.374244 9.347928 9.713629 10.134547 9.047234 8.933829 9.550784 10.208200 6.303575 6.529192 4.410459 10.789673 13.337018 2.490045 4.957631 0.000000 9.519287 2.863491 9.769828 10.428840 4.525004 11.662140 12.693995 13.506347 9.593100 10.463285 10.295337 11.237220 8.163202 11.437948 8.005651 7.122808 6.840761 5.773337 5.605343 12.219055 13.712075 3.392705 3.877061 2.154785 3.401738 1.082245 2.148950 9.806369 9.829001 10.403922 12.157921 11.554549 10.997896 12.060961 12.144274 7.517282 7.021024 5.060381 11.734088 14.707772 4.959933 2.501138 4.290060 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020917 0.0626489 0.0579359 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= 1.14D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.53D-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 -2044.94300531382 -2044.94300531390 -0.000000000080 -2044.94300531 2 2.038245470886e+03 -1.015473451324e+04 3.398029725287e+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. PT1502.100S Sun Jul 18 23:13:31 2021 GINC-CIBELES2-321 PAULAPLA 18-Jul-2021 0 Wavefunction difenoconazole_RS CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430053 RMSD=4.568e-10 Dipole=-0.8285856,0.2104242,-1.0033652 Quadrupole=-9.25188,5.7837736,3.4681064,13.2005363,-10.1910996,-2.5852093 PG=C01 [X(C19H17Cl2N3O3)] 0 1.4106512418 0.7220681146 3.1358635938 0 -7.0698081371 1.8307294738 -3.1474571849 0 2.5875196252 -0.9465163968 -0.9857977854 0 3.1462003114 0.559897563 0.6338649856 0 -3.1950304942 0.6142583458 1.1402097696 0 4.1530275311 -2.1402050682 1.0348160212 0 5.1336458216 -1.6441521149 1.8350082039 0 6.0264529737 -2.8378358554 0.1287380165 0 2.3430076922 -0.5797125682 0.3660106173 0 3.3017235991 0.129454571 -1.6300248927 0 2.7609481112 -1.7903263725 1.2338232355 0 4.0586052983 0.7310677341 -0.4516694116 0 0.8684610312 -0.2360370068 0.5913326751 0 4.153160079 -0.4290838258 -2.7503580341 0 0.369284587 0.3352168212 1.7717029151 0 -0.0553933128 -0.5176242095 -0.418726629 0 -0.9810094282 0.6303150267 1.9229010254 0 -1.4113760139 -0.2386066904 -0.2894545733 0 -1.8688662148 0.3450341227 0.8895749295 0 4.710384304 -2.8432933457 0.022966283 0 6.232707215 -2.0913902837 1.2520475947 0 -4.0554008597 0.8856934287 0.0911096648 0 -3.7671421684 1.8704500075 -0.8525399765 0 -5.2633840683 0.1975577592 0.0542416198 0 -4.6928267576 2.1587404428 -1.8503974899 0 -6.1956982744 0.4899010792 -0.938564414 0 -5.9003867931 1.4653034877 -1.8857940729 0 2.5708692426 0.8534301137 -2.0137151195 0 2.1378276532 -2.6423403458 0.9573157602 0 2.619663631 -1.5632890288 2.2871074972 0 4.9945078458 0.194120195 -0.259386133 0 4.2602620289 1.797336623 -0.5577909541 0 3.5288676004 -0.9231712401 -3.4976262197 0 4.6990573445 0.3797725363 -3.2436983593 0 4.8740899897 -1.1504002626 -2.3598706691 0 0.3107826738 -0.971866929 -1.3297908264 0 -1.3512832495 1.0785883132 2.8347911912 0 -2.0995456772 -0.4727160064 -1.090825401 0 4.1240357147 -3.3175007152 -0.7473158275 0 7.2125412675 -1.8816859227 1.6529296489 0 -2.8261795592 2.404341412 -0.8047106076 0 -5.4643909771 -0.5569984407 0.8043361867 0 -4.483980622 2.9216100118 -2.5892135749 0 -7.1399206996 -0.0374568301 -0.9784609837 Gaussian 16 18-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_RS/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_RS 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 2673.5688994171 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 -0.0525876681 0.000000 10.612608 0.000000 4.599705 10.278611 0.000000 3.049332 10.967235 2.281384 0.000000 5.020614 5.905742 6.355613 6.361647 0.000000 4.486383 12.617915 2.821097 2.909470 7.848066 0.000000 4.599121 13.631730 3.863470 3.201643 8.657367 1.359407 0.000000 6.559066 14.284293 4.079895 4.482812 9.898272 2.194855 2.265688 0.000000 3.199376 10.332269 1.421871 1.419710 5.717938 2.481655 3.328460 4.327030 0.000000 5.161496 10.619115 1.443201 2.309690 7.079340 3.602423 4.302101 4.395704 2.325126 0.000000 3.428292 11.355678 2.380926 2.455997 6.423743 1.449105 2.452037 3.603056 1.547048 3.489932 0.000000 4.458939 11.502961 2.294270 1.428344 7.427177 3.234619 3.467892 4.116597 2.308684 1.524247 3.298822 0.000000 2.772467 9.014776 2.438705 2.413176 4.187628 3.822422 4.660614 5.795536 1.530742 3.314933 2.531821 3.492874 0.000000 6.595006 11.455106 2.415086 3.666745 8.379796 4.153971 4.843896 4.195296 3.607089 1.513954 4.434516 2.576599 4.689713 0.000000 1.759271 9.042942 3.763936 3.009388 3.630563 4.581204 5.159559 6.691125 2.590106 4.495919 3.244581 4.325641 1.403133 5.945663 0.000000 4.039955 7.884336 2.736879 3.538249 3.683580 4.738814 5.768406 6.532377 2.524281 3.627146 3.504636 4.299454 1.397504 4.812096 2.388655 0.000000 2.683233 8.013925 4.866346 4.324400 2.348351 5.901086 6.524564 8.021946 3.864863 5.587123 4.509610 5.571934 2.438069 7.022918 1.390409 2.767264 0.000000 4.540874 6.668447 4.120339 4.718223 2.439824 6.027633 7.023262 7.890005 3.826406 4.913848 4.704944 5.557632 2.444064 6.087396 2.783594 1.390414 2.415524 0.000000 3.992894 6.749423 5.004448 5.026176 1.376231 6.516189 7.340700 8.546672 4.343864 5.755854 5.110132 6.089571 2.814170 7.079066 2.405736 2.396772 1.391919 1.392855 0.000000 5.769763 13.064111 3.020252 3.794941 8.700487 1.352339 2.213727 1.320324 3.293319 3.681567 2.524919 3.664171 4.677735 3.718902 5.657398 5.321322 6.933085 6.660176 7.362267 0.000000 5.892074 14.549762 4.427875 4.115580 9.808939 2.091564 1.322044 1.364385 4.266145 4.672169 3.484836 3.949132 5.714369 4.806977 6.366961 6.693910 7.739214 8.015051 8.467765 2.096060 0.000000 6.258996 4.524164 6.974605 7.229370 1.383664 8.799144 9.689163 10.747551 6.569826 7.593516 7.411443 8.133610 5.074733 8.785388 4.765004 4.269578 3.587835 2.898232 2.389727 9.526226 10.772928 0.000000 6.635939 4.021918 6.952322 7.191749 2.424125 9.076153 9.939787 10.910791 6.694930 7.321503 7.769824 7.918410 5.292530 8.462905 5.133578 4.434881 4.123535 3.211669 2.994213 9.739319 10.960039 1.394028 0.000000 7.369820 4.022598 8.001705 8.437320 2.372984 9.751691 10.708000 11.691004 7.652355 8.729402 8.350629 9.350939 6.170575 9.845291 5.890295 5.278101 4.692323 3.891829 3.498897 10.427071 11.782790 1.390724 2.420653 0.000000 8.011197 2.727636 7.962010 8.377243 3.684094 10.249611 11.162606 11.991068 7.868580 8.251024 8.981442 8.976762 6.528777 9.260575 6.486125 5.542418 5.509215 4.353359 4.332636 10.814352 12.126668 2.407574 1.391303 2.792745 0.000000 8.632000 2.727837 8.900025 9.473569 3.652502 10.858536 11.857526 12.711961 8.703763 9.529379 9.494220 10.268689 7.264291 10.546374 7.104117 6.244092 5.949847 4.882807 4.699421 11.444534 12.881270 2.407852 2.794852 1.392960 2.423858 0.000000 8.900602 1.758658 8.869691 9.434468 4.147280 11.072524 12.052508 12.838413 8.786710 9.302083 9.764725 10.088476 7.405945 10.266936 7.345962 6.344150 6.277232 5.059924 5.021039 11.610161 13.027206 2.765514 2.404681 2.403475 1.392950 1.391353 0.000000 5.280296 9.756185 2.072848 2.725224 6.576477 4.556163 5.255322 5.491503 2.787277 1.097956 4.191907 2.160629 3.297182 2.165901 4.409638 3.364674 5.306842 4.474807 5.329053 4.731951 5.722432 6.952610 6.523270 8.129092 7.381855 8.839729 8.494288 0.000000 4.073586 11.028965 2.617963 3.372798 6.251261 2.078263 3.277446 3.980724 2.155499 3.966337 1.091175 4.129710 2.745092 4.765177 3.557642 3.349348 4.622745 4.464215 4.998259 2.744347 4.142276 7.180071 7.649152 7.978628 8.808602 9.102360 9.464085 4.608141 0.000000 2.721205 11.616356 3.330668 2.741965 6.314092 2.062104 2.555590 4.229568 2.175908 4.321402 1.086699 3.851691 2.775601 5.386473 2.989009 3.945996 4.231949 4.964145 5.073627 3.337044 3.795303 7.441533 7.901850 8.380257 9.189394 9.608910 9.958752 4.933557 1.779006 0.000000 4.964925 12.512680 2.760855 2.085169 8.318890 2.798593 2.790178 3.226191 2.832030 2.179071 3.340133 1.095992 4.234740 2.702071 5.053506 5.102301 6.376476 6.420553 6.960517 3.063712 3.006847 9.083059 8.940270 10.262686 10.011768 11.214699 11.088726 3.063721 4.205531 3.900385 0.000000 4.787439 11.622305 3.241911 2.047543 7.737200 4.248780 4.281604 5.007552 3.190554 2.202342 4.281256 1.090347 4.118180 3.126623 4.764876 4.899313 5.914956 6.031961 6.462992 4.698440 4.721044 8.390615 8.033146 9.676451 9.053134 10.544263 10.252445 2.421719 5.148884 4.698810 1.788425 0.000000 7.155197 10.956209 2.682529 4.406262 8.311680 4.734319 5.615347 4.801499 4.056096 2.155818 4.871167 3.506420 4.926409 1.091913 6.271550 4.742470 7.220417 5.930177 7.070460 4.180601 5.588818 8.583248 8.248185 9.548586 8.933521 10.154445 9.859698 2.505208 4.973635 5.890632 3.725942 4.071699 0.000000 7.185373 11.858361 3.363889 4.180826 9.032733 4.995410 5.484378 4.846474 4.416059 2.149219 5.339831 2.886003 5.455287 1.093452 6.625947 5.602730 7.682427 6.815229 7.760333 4.589050 5.354480 9.381761 8.922796 10.495706 9.659891 11.136493 10.741066 2.503277 5.774217 6.220063 3.004643 3.068571 1.769600 0.000000 6.760521 12.335483 2.675453 3.856575 8.970802 3.608815 4.231804 3.220024 3.763308 2.154771 4.217761 2.801101 5.058728 1.092025 6.290487 5.335565 7.469623 6.680200 7.632999 2.927558 3.972059 9.480970 9.277310 10.507774 10.135871 11.280555 11.097568 3.072456 4.551565 5.181440 2.496852 3.509050 1.776441 1.775730 0.000000 4.901142 8.101332 2.302717 3.773836 4.572463 4.660389 5.807575 6.186924 2.675718 3.201371 3.639410 4.209187 2.131470 4.132371 3.366178 1.081878 3.849119 2.141448 3.377970 4.968771 6.556555 4.953085 4.993596 5.861266 5.925187 6.680129 6.695339 2.984536 3.370376 4.331589 4.943943 4.884963 3.880458 4.974628 4.681529 0.000000 2.801077 8.309906 5.849113 5.033932 2.546883 6.625555 7.104026 8.780210 4.742639 6.518122 5.263480 6.339439 3.418861 7.985353 2.154788 3.848715 1.081478 3.391095 2.142396 7.747989 8.370827 3.857104 4.478820 4.879775 5.855223 6.168721 6.567177 6.240352 5.435450 4.800822 7.115145 6.596640 8.241506 8.604824 8.408815 4.930575 0.000000 5.622623 5.851419 4.712123 5.617713 2.712769 6.811281 7.889983 8.550613 4.676548 5.461415 5.546574 6.307174 3.419757 6.469334 3.865481 2.152276 3.398580 1.081933 2.154974 7.296254 8.805430 2.658499 2.885842 3.430790 3.771819 4.210497 4.339849 4.941980 5.182421 5.905143 7.173671 6.773804 6.137967 7.182103 7.120486 2.473042 4.286830 0.000000 6.225725 12.552573 2.835370 4.230608 8.519989 2.136085 3.238488 2.148660 3.450658 3.651968 2.848716 4.059876 4.678265 3.515107 5.812569 5.041320 6.984038 6.350591 7.211688 1.077967 3.153933 9.234337 9.444395 10.055933 10.437580 11.001354 11.165142 4.627392 2.703078 3.814200 3.650655 5.120160 3.694759 4.498045 2.803433 4.514662 7.882652 6.851552 0.000000 6.529974 15.518094 5.406316 4.851283 10.714951 3.132015 2.100329 2.155038 5.202274 5.487893 4.472212 4.604686 6.639466 5.555071 7.194368 7.679538 8.574223 8.991358 9.381522 3.137237 1.079239 11.707442 11.870524 12.748638 13.051289 13.860778 13.988345 6.516921 5.178339 4.647374 3.589651 5.209457 6.404407 5.950526 4.701670 7.573550 9.137785 9.809605 4.166726 0.000000 6.025687 4.881176 6.369394 6.414109 2.668926 8.529132 9.312209 10.330578 6.082406 6.588433 7.277833 7.093994 4.750885 7.779783 4.596757 4.045259 3.740546 3.041765 2.833337 9.220765 10.320140 2.149365 1.082930 3.398185 2.153637 3.877713 3.391354 5.744141 7.294868 7.413409 8.145281 7.116676 7.662295 8.165582 8.622579 4.638429 4.144745 2.981160 9.002681 11.188652 0.000000 7.371447 4.888280 8.257698 8.684400 2.575782 9.749585 10.703391 11.734485 7.819726 9.123711 8.328371 9.691446 6.344557 10.254243 5.980269 5.545691 4.770913 4.210069 3.707928 10.457712 11.805800 2.138996 3.393877 1.082775 3.875327 2.160674 3.393611 8.631114 7.884528 8.280288 10.539651 10.097879 9.975954 10.979973 10.828136 6.170838 4.869861 3.862761 10.097818 12.774174 4.280038 0.000000 8.506537 2.861496 8.218239 8.613105 4.570980 10.646759 11.529036 12.289332 8.221945 8.326666 9.450235 9.074323 6.981063 9.265706 7.018633 6.012631 6.154674 4.971595 5.057622 11.162166 12.439166 3.393047 2.152866 3.875021 1.082329 3.401151 2.149845 7.374244 9.347928 9.713629 10.134547 9.047234 8.933829 9.550784 10.208200 6.303575 6.529192 4.410459 10.789673 13.337018 2.490045 4.957631 0.000000 9.519287 2.863491 9.769828 10.428840 4.525004 11.662140 12.693995 13.506347 9.593100 10.463285 10.295337 11.237220 8.163202 11.437948 8.005651 7.122808 6.840761 5.773337 5.605343 12.219055 13.712075 3.392705 3.877061 2.154785 3.401738 1.082245 2.148950 9.806369 9.829001 10.403922 12.157921 11.554549 10.997896 12.060961 12.144274 7.517282 7.021024 5.060381 11.734088 14.707772 4.959933 2.501138 4.290060 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020917 0.0626489 0.0579359 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= 1.14D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.53D-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 -2044.94300531382 -2044.94300531 1 2.038245470956e+03 -1.015473451285e+04 3.398029724832e+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 4.5839 270.48 0.0206 0.000 99 107 0.10536 105 106 0.66890 -2044.77455181 2 Singlet-A 4.8960 253.23 0.3378 0.000 105 107 0.68327 3 Singlet-A 4.9349 251.24 0.0100 0.000 99 107 -0.16082 102 106 -0.13594 102 107 0.15701 102 109 0.10475 104 106 0.15043 104 107 0.13921 104 109 0.10799 105 108 0.57802 4 Singlet-A 5.2414 236.55 0.0346 0.000 102 106 -0.28295 104 106 0.52264 105 108 -0.29732 105 109 0.15483 5 Singlet-A 5.3286 232.68 0.0048 0.000 102 107 0.11283 104 106 -0.19007 104 107 -0.29025 105 109 0.57941 6 Singlet-A 5.4652 226.86 0.1670 0.000 99 107 0.11169 102 106 -0.26463 102 107 0.15222 102 108 -0.16430 103 106 0.11427 104 106 -0.22136 104 107 0.31635 104 108 0.34908 105 106 -0.14320 105 108 -0.14771 7 Singlet-A 5.4974 225.53 0.0007 0.000 101 106 0.14689 102 106 0.28938 103 106 0.51138 103 108 0.20805 104 106 0.16504 104 108 0.14104 8 Singlet-A 5.5251 224.40 0.0240 0.000 99 107 0.12257 102 106 0.35306 102 107 0.25506 102 108 -0.23292 103 106 -0.34306 104 106 0.16010 104 108 0.21421 9 Singlet-A 5.6115 220.95 0.0275 0.000 101 107 0.16953 102 106 0.10125 103 107 0.52069 103 109 0.21832 104 107 0.23146 105 110 0.13903 10 Singlet-A 5.6341 220.06 0.0007 0.000 102 107 -0.12162 103 107 -0.15904 105 110 0.44448 105 111 0.42552 105 112 -0.18659 PT58468.800S Mon Jul 19 00:14:26 2021 GINC-CIBELES2-321 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430053 RMSD=3.956e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.4106512418 0.7220681146 3.1358635938 0 -7.0698081371 1.8307294738 -3.1474571849 0 2.5875196252 -0.9465163968 -0.9857977854 0 3.1462003114 0.559897563 0.6338649856 0 -3.1950304942 0.6142583458 1.1402097696 0 4.1530275311 -2.1402050682 1.0348160212 0 5.1336458216 -1.6441521149 1.8350082039 0 6.0264529737 -2.8378358554 0.1287380165 0 2.3430076922 -0.5797125682 0.3660106173 0 3.3017235991 0.129454571 -1.6300248927 0 2.7609481112 -1.7903263725 1.2338232355 0 4.0586052983 0.7310677341 -0.4516694116 0 0.8684610312 -0.2360370068 0.5913326751 0 4.153160079 -0.4290838258 -2.7503580341 0 0.369284587 0.3352168212 1.7717029151 0 -0.0553933128 -0.5176242095 -0.418726629 0 -0.9810094282 0.6303150267 1.9229010254 0 -1.4113760139 -0.2386066904 -0.2894545733 0 -1.8688662148 0.3450341227 0.8895749295 0 4.710384304 -2.8432933457 0.022966283 0 6.232707215 -2.0913902837 1.2520475947 0 -4.0554008597 0.8856934287 0.0911096648 0 -3.7671421684 1.8704500075 -0.8525399765 0 -5.2633840683 0.1975577592 0.0542416198 0 -4.6928267576 2.1587404428 -1.8503974899 0 -6.1956982744 0.4899010792 -0.938564414 0 -5.9003867931 1.4653034877 -1.8857940729 0 2.5708692426 0.8534301137 -2.0137151195 0 2.1378276532 -2.6423403458 0.9573157602 0 2.619663631 -1.5632890288 2.2871074972 0 4.9945078458 0.194120195 -0.259386133 0 4.2602620289 1.797336623 -0.5577909541 0 3.5288676004 -0.9231712401 -3.4976262197 0 4.6990573445 0.3797725363 -3.2436983593 0 4.8740899897 -1.1504002626 -2.3598706691 0 0.3107826738 -0.971866929 -1.3297908264 0 -1.3512832495 1.0785883132 2.8347911912 0 -2.0995456772 -0.4727160064 -1.090825401 0 4.1240357147 -3.3175007152 -0.7473158275 0 7.2125412675 -1.8816859227 1.6529296489 0 -2.8261795592 2.404341412 -0.8047106076 0 -5.4643909771 -0.5569984407 0.8043361867 0 -4.483980622 2.9216100118 -2.5892135749 0 -7.1399206996 -0.0374568301 -0.9784609837 Gaussian 16 19-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_RS/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_RS 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 2673.5688994171 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 -0.0525876681 0.000000 10.612608 0.000000 4.599705 10.278611 0.000000 3.049332 10.967235 2.281384 0.000000 5.020614 5.905742 6.355613 6.361647 0.000000 4.486383 12.617915 2.821097 2.909470 7.848066 0.000000 4.599121 13.631730 3.863470 3.201643 8.657367 1.359407 0.000000 6.559066 14.284293 4.079895 4.482812 9.898272 2.194855 2.265688 0.000000 3.199376 10.332269 1.421871 1.419710 5.717938 2.481655 3.328460 4.327030 0.000000 5.161496 10.619115 1.443201 2.309690 7.079340 3.602423 4.302101 4.395704 2.325126 0.000000 3.428292 11.355678 2.380926 2.455997 6.423743 1.449105 2.452037 3.603056 1.547048 3.489932 0.000000 4.458939 11.502961 2.294270 1.428344 7.427177 3.234619 3.467892 4.116597 2.308684 1.524247 3.298822 0.000000 2.772467 9.014776 2.438705 2.413176 4.187628 3.822422 4.660614 5.795536 1.530742 3.314933 2.531821 3.492874 0.000000 6.595006 11.455106 2.415086 3.666745 8.379796 4.153971 4.843896 4.195296 3.607089 1.513954 4.434516 2.576599 4.689713 0.000000 1.759271 9.042942 3.763936 3.009388 3.630563 4.581204 5.159559 6.691125 2.590106 4.495919 3.244581 4.325641 1.403133 5.945663 0.000000 4.039955 7.884336 2.736879 3.538249 3.683580 4.738814 5.768406 6.532377 2.524281 3.627146 3.504636 4.299454 1.397504 4.812096 2.388655 0.000000 2.683233 8.013925 4.866346 4.324400 2.348351 5.901086 6.524564 8.021946 3.864863 5.587123 4.509610 5.571934 2.438069 7.022918 1.390409 2.767264 0.000000 4.540874 6.668447 4.120339 4.718223 2.439824 6.027633 7.023262 7.890005 3.826406 4.913848 4.704944 5.557632 2.444064 6.087396 2.783594 1.390414 2.415524 0.000000 3.992894 6.749423 5.004448 5.026176 1.376231 6.516189 7.340700 8.546672 4.343864 5.755854 5.110132 6.089571 2.814170 7.079066 2.405736 2.396772 1.391919 1.392855 0.000000 5.769763 13.064111 3.020252 3.794941 8.700487 1.352339 2.213727 1.320324 3.293319 3.681567 2.524919 3.664171 4.677735 3.718902 5.657398 5.321322 6.933085 6.660176 7.362267 0.000000 5.892074 14.549762 4.427875 4.115580 9.808939 2.091564 1.322044 1.364385 4.266145 4.672169 3.484836 3.949132 5.714369 4.806977 6.366961 6.693910 7.739214 8.015051 8.467765 2.096060 0.000000 6.258996 4.524164 6.974605 7.229370 1.383664 8.799144 9.689163 10.747551 6.569826 7.593516 7.411443 8.133610 5.074733 8.785388 4.765004 4.269578 3.587835 2.898232 2.389727 9.526226 10.772928 0.000000 6.635939 4.021918 6.952322 7.191749 2.424125 9.076153 9.939787 10.910791 6.694930 7.321503 7.769824 7.918410 5.292530 8.462905 5.133578 4.434881 4.123535 3.211669 2.994213 9.739319 10.960039 1.394028 0.000000 7.369820 4.022598 8.001705 8.437320 2.372984 9.751691 10.708000 11.691004 7.652355 8.729402 8.350629 9.350939 6.170575 9.845291 5.890295 5.278101 4.692323 3.891829 3.498897 10.427071 11.782790 1.390724 2.420653 0.000000 8.011197 2.727636 7.962010 8.377243 3.684094 10.249611 11.162606 11.991068 7.868580 8.251024 8.981442 8.976762 6.528777 9.260575 6.486125 5.542418 5.509215 4.353359 4.332636 10.814352 12.126668 2.407574 1.391303 2.792745 0.000000 8.632000 2.727837 8.900025 9.473569 3.652502 10.858536 11.857526 12.711961 8.703763 9.529379 9.494220 10.268689 7.264291 10.546374 7.104117 6.244092 5.949847 4.882807 4.699421 11.444534 12.881270 2.407852 2.794852 1.392960 2.423858 0.000000 8.900602 1.758658 8.869691 9.434468 4.147280 11.072524 12.052508 12.838413 8.786710 9.302083 9.764725 10.088476 7.405945 10.266936 7.345962 6.344150 6.277232 5.059924 5.021039 11.610161 13.027206 2.765514 2.404681 2.403475 1.392950 1.391353 0.000000 5.280296 9.756185 2.072848 2.725224 6.576477 4.556163 5.255322 5.491503 2.787277 1.097956 4.191907 2.160629 3.297182 2.165901 4.409638 3.364674 5.306842 4.474807 5.329053 4.731951 5.722432 6.952610 6.523270 8.129092 7.381855 8.839729 8.494288 0.000000 4.073586 11.028965 2.617963 3.372798 6.251261 2.078263 3.277446 3.980724 2.155499 3.966337 1.091175 4.129710 2.745092 4.765177 3.557642 3.349348 4.622745 4.464215 4.998259 2.744347 4.142276 7.180071 7.649152 7.978628 8.808602 9.102360 9.464085 4.608141 0.000000 2.721205 11.616356 3.330668 2.741965 6.314092 2.062104 2.555590 4.229568 2.175908 4.321402 1.086699 3.851691 2.775601 5.386473 2.989009 3.945996 4.231949 4.964145 5.073627 3.337044 3.795303 7.441533 7.901850 8.380257 9.189394 9.608910 9.958752 4.933557 1.779006 0.000000 4.964925 12.512680 2.760855 2.085169 8.318890 2.798593 2.790178 3.226191 2.832030 2.179071 3.340133 1.095992 4.234740 2.702071 5.053506 5.102301 6.376476 6.420553 6.960517 3.063712 3.006847 9.083059 8.940270 10.262686 10.011768 11.214699 11.088726 3.063721 4.205531 3.900385 0.000000 4.787439 11.622305 3.241911 2.047543 7.737200 4.248780 4.281604 5.007552 3.190554 2.202342 4.281256 1.090347 4.118180 3.126623 4.764876 4.899313 5.914956 6.031961 6.462992 4.698440 4.721044 8.390615 8.033146 9.676451 9.053134 10.544263 10.252445 2.421719 5.148884 4.698810 1.788425 0.000000 7.155197 10.956209 2.682529 4.406262 8.311680 4.734319 5.615347 4.801499 4.056096 2.155818 4.871167 3.506420 4.926409 1.091913 6.271550 4.742470 7.220417 5.930177 7.070460 4.180601 5.588818 8.583248 8.248185 9.548586 8.933521 10.154445 9.859698 2.505208 4.973635 5.890632 3.725942 4.071699 0.000000 7.185373 11.858361 3.363889 4.180826 9.032733 4.995410 5.484378 4.846474 4.416059 2.149219 5.339831 2.886003 5.455287 1.093452 6.625947 5.602730 7.682427 6.815229 7.760333 4.589050 5.354480 9.381761 8.922796 10.495706 9.659891 11.136493 10.741066 2.503277 5.774217 6.220063 3.004643 3.068571 1.769600 0.000000 6.760521 12.335483 2.675453 3.856575 8.970802 3.608815 4.231804 3.220024 3.763308 2.154771 4.217761 2.801101 5.058728 1.092025 6.290487 5.335565 7.469623 6.680200 7.632999 2.927558 3.972059 9.480970 9.277310 10.507774 10.135871 11.280555 11.097568 3.072456 4.551565 5.181440 2.496852 3.509050 1.776441 1.775730 0.000000 4.901142 8.101332 2.302717 3.773836 4.572463 4.660389 5.807575 6.186924 2.675718 3.201371 3.639410 4.209187 2.131470 4.132371 3.366178 1.081878 3.849119 2.141448 3.377970 4.968771 6.556555 4.953085 4.993596 5.861266 5.925187 6.680129 6.695339 2.984536 3.370376 4.331589 4.943943 4.884963 3.880458 4.974628 4.681529 0.000000 2.801077 8.309906 5.849113 5.033932 2.546883 6.625555 7.104026 8.780210 4.742639 6.518122 5.263480 6.339439 3.418861 7.985353 2.154788 3.848715 1.081478 3.391095 2.142396 7.747989 8.370827 3.857104 4.478820 4.879775 5.855223 6.168721 6.567177 6.240352 5.435450 4.800822 7.115145 6.596640 8.241506 8.604824 8.408815 4.930575 0.000000 5.622623 5.851419 4.712123 5.617713 2.712769 6.811281 7.889983 8.550613 4.676548 5.461415 5.546574 6.307174 3.419757 6.469334 3.865481 2.152276 3.398580 1.081933 2.154974 7.296254 8.805430 2.658499 2.885842 3.430790 3.771819 4.210497 4.339849 4.941980 5.182421 5.905143 7.173671 6.773804 6.137967 7.182103 7.120486 2.473042 4.286830 0.000000 6.225725 12.552573 2.835370 4.230608 8.519989 2.136085 3.238488 2.148660 3.450658 3.651968 2.848716 4.059876 4.678265 3.515107 5.812569 5.041320 6.984038 6.350591 7.211688 1.077967 3.153933 9.234337 9.444395 10.055933 10.437580 11.001354 11.165142 4.627392 2.703078 3.814200 3.650655 5.120160 3.694759 4.498045 2.803433 4.514662 7.882652 6.851552 0.000000 6.529974 15.518094 5.406316 4.851283 10.714951 3.132015 2.100329 2.155038 5.202274 5.487893 4.472212 4.604686 6.639466 5.555071 7.194368 7.679538 8.574223 8.991358 9.381522 3.137237 1.079239 11.707442 11.870524 12.748638 13.051289 13.860778 13.988345 6.516921 5.178339 4.647374 3.589651 5.209457 6.404407 5.950526 4.701670 7.573550 9.137785 9.809605 4.166726 0.000000 6.025687 4.881176 6.369394 6.414109 2.668926 8.529132 9.312209 10.330578 6.082406 6.588433 7.277833 7.093994 4.750885 7.779783 4.596757 4.045259 3.740546 3.041765 2.833337 9.220765 10.320140 2.149365 1.082930 3.398185 2.153637 3.877713 3.391354 5.744141 7.294868 7.413409 8.145281 7.116676 7.662295 8.165582 8.622579 4.638429 4.144745 2.981160 9.002681 11.188652 0.000000 7.371447 4.888280 8.257698 8.684400 2.575782 9.749585 10.703391 11.734485 7.819726 9.123711 8.328371 9.691446 6.344557 10.254243 5.980269 5.545691 4.770913 4.210069 3.707928 10.457712 11.805800 2.138996 3.393877 1.082775 3.875327 2.160674 3.393611 8.631114 7.884528 8.280288 10.539651 10.097879 9.975954 10.979973 10.828136 6.170838 4.869861 3.862761 10.097818 12.774174 4.280038 0.000000 8.506537 2.861496 8.218239 8.613105 4.570980 10.646759 11.529036 12.289332 8.221945 8.326666 9.450235 9.074323 6.981063 9.265706 7.018633 6.012631 6.154674 4.971595 5.057622 11.162166 12.439166 3.393047 2.152866 3.875021 1.082329 3.401151 2.149845 7.374244 9.347928 9.713629 10.134547 9.047234 8.933829 9.550784 10.208200 6.303575 6.529192 4.410459 10.789673 13.337018 2.490045 4.957631 0.000000 9.519287 2.863491 9.769828 10.428840 4.525004 11.662140 12.693995 13.506347 9.593100 10.463285 10.295337 11.237220 8.163202 11.437948 8.005651 7.122808 6.840761 5.773337 5.605343 12.219055 13.712075 3.392705 3.877061 2.154785 3.401738 1.082245 2.148950 9.806369 9.829001 10.403922 12.157921 11.554549 10.997896 12.060961 12.144274 7.517282 7.021024 5.060381 11.734088 14.707772 4.959933 2.501138 4.290060 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020917 0.0626489 0.0579359 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= 8.72D-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= 1328 1328 1328 1328 1328 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94778795834 -2045.03311570968 -0.085327751342 -2045.03287414250 0.000241567175 -2045.03373404694 -0.000859904434 -2045.03377177983 -0.000037732893 -2045.03378526726 -0.000013487426 -2045.03378684820 -0.000001580944 -2045.03378693300 -0.000000084799 -2045.03378694594 -0.000000012944 -2045.03378694678 -0.000000000834 -2045.03378694692 -0.000000000137 -2045.03378694734 -0.000000000420 -2045.03378695 12 2.037823181999e+03 -1.015489276698e+04 3.398519486280e+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. PT54251.800S Mon Jul 19 01:11:01 2021 GINC-CIBELES2-321 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0337869 RMSD=5.778e-09 Dipole=-0.8285442,0.2040472,-0.9436521 Quadrupole=-9.3145582,5.8717955,3.4427627,12.8855511,-10.158687,-2.3241673 PG=C01 [X(C19H17Cl2N3O3)] 0 1.4106512418 0.7220681146 3.1358635938 0 -7.0698081371 1.8307294738 -3.1474571849 0 2.5875196252 -0.9465163968 -0.9857977854 0 3.1462003114 0.559897563 0.6338649856 0 -3.1950304942 0.6142583458 1.1402097696 0 4.1530275311 -2.1402050682 1.0348160212 0 5.1336458216 -1.6441521149 1.8350082039 0 6.0264529737 -2.8378358554 0.1287380165 0 2.3430076922 -0.5797125682 0.3660106173 0 3.3017235991 0.129454571 -1.6300248927 0 2.7609481112 -1.7903263725 1.2338232355 0 4.0586052983 0.7310677341 -0.4516694116 0 0.8684610312 -0.2360370068 0.5913326751 0 4.153160079 -0.4290838258 -2.7503580341 0 0.369284587 0.3352168212 1.7717029151 0 -0.0553933128 -0.5176242095 -0.418726629 0 -0.9810094282 0.6303150267 1.9229010254 0 -1.4113760139 -0.2386066904 -0.2894545733 0 -1.8688662148 0.3450341227 0.8895749295 0 4.710384304 -2.8432933457 0.022966283 0 6.232707215 -2.0913902837 1.2520475947 0 -4.0554008597 0.8856934287 0.0911096648 0 -3.7671421684 1.8704500075 -0.8525399765 0 -5.2633840683 0.1975577592 0.0542416198 0 -4.6928267576 2.1587404428 -1.8503974899 0 -6.1956982744 0.4899010792 -0.938564414 0 -5.9003867931 1.4653034877 -1.8857940729 0 2.5708692426 0.8534301137 -2.0137151195 0 2.1378276532 -2.6423403458 0.9573157602 0 2.619663631 -1.5632890288 2.2871074972 0 4.9945078458 0.194120195 -0.259386133 0 4.2602620289 1.797336623 -0.5577909541 0 3.5288676004 -0.9231712401 -3.4976262197 0 4.6990573445 0.3797725363 -3.2436983593 0 4.8740899897 -1.1504002626 -2.3598706691 0 0.3107826738 -0.971866929 -1.3297908264 0 -1.3512832495 1.0785883132 2.8347911912 0 -2.0995456772 -0.4727160064 -1.090825401 0 4.1240357147 -3.3175007152 -0.7473158275 0 7.2125412675 -1.8816859227 1.6529296489 0 -2.8261795592 2.404341412 -0.8047106076 0 -5.4643909771 -0.5569984407 0.8043361867 0 -4.483980622 2.9216100118 -2.5892135749 0 -7.1399206996 -0.0374568301 -0.9784609837