Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization difenoconazole_RS CONF154 gas EM64L-G16RevC.01 19-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-2557076/Gau-26398.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557076/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF154/op #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 CONF154 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 1.7289 1.7269 1.402 1.4261 1.387 1.407 1.3587 1.3651 1.3358 1.4347 1.3419 1.3097 1.3071 1.3513 1.5326 1.5294 1.5306 1.5146 1.0944 1.0907 1.0878 1.0898 1.097 1.3949 1.3916 1.091 1.0904 1.0896 1.3856 1.3839 1.0807 1.3859 1.0814 1.3876 1.0818 1.0787 1.0787 1.3891 1.3859 1.3845 1.0823 1.3856 1.0818 1.3865 1.0811 1.3852 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3258 105.8345 120.0462 121.6898 109.6207 128.5828 102.663 102.5122 106.2056 108.4377 110.1357 109.9956 111.9954 109.9513 102.3847 110.4969 108.5901 113.7031 111.2186 110.1157 112.4404 108.9991 108.2914 108.5193 110.4977 107.9881 102.7129 108.6381 111.4147 113.5041 111.7477 108.7115 123.2134 119.9245 116.8505 110.0733 111.4999 111.2882 108.1107 107.6235 108.1041 121.9002 116.4146 121.6769 122.6212 118.8036 118.5725 119.8319 120.3707 119.7967 119.0228 119.8613 121.1136 116.664 123.3068 119.9934 110.2683 123.1489 126.5826 114.9333 121.7581 123.3063 121.9988 117.6777 120.2545 119.7647 120.6168 119.6174 119.9678 119.7334 120.2969 119.8438 119.9612 120.1928 119.6925 120.06 120.2461 119.7179 119.8094 120.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -17.0685 -135.2495 104.3968 -5.4023 116.0291 -123.0999 34.4147 151.5597 -85.852 -36.7858 -157.2868 82.9814 -147.7272 34.4546 47.5496 -135.4675 -176.9564 -0.408 90.9693 -148.6567 -31.411 -84.8705 35.5036 152.7493 0.547 -179.6302 176.7894 -3.3878 0.1526 -179.3161 -0.4166 179.7682 0.1626 179.622 55.8191 -64.8315 176.9443 -59.9262 179.4232 61.199 176.2875 55.6369 -62.5873 -166.3073 14.9695 -48.3579 132.9189 74.2555 -104.4677 25.3569 142.4458 -94.1789 -93.848 23.241 146.6163 141.1664 -101.7447 21.6306 174.1451 -65.8781 54.9141 -71.3868 48.59 169.3822 54.1869 174.1637 -65.0441 -0.0793 -178.9958 178.6804 -0.2361 179.3926 -1.2078 0.5898 179.9895 -179.2413 1.0653 -0.2683 -179.9617 -0.4278 179.029 -179.8288 -0.372 -177.4522 0.4424 2.243 -179.8624 177.6442 -0.1044 -1.8055 -179.5542 177.3316 -2.273 0.4249 -179.1798 -176.941 2.5567 0.0969 179.5946 -0.4212 -179.869 179.1875 -0.2604 -0.6186 179.8019 179.8865 0.307 -179.924 -0.1027 -0.4774 179.3439 -179.5551 0.6237 0.0236 -179.7976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2698.3565853168 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= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-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) 0.00078 0.00296 0.00398 0.00570 0.00916 0.01460 0.01498 0.01573 0.01902 0.02160 0.02227 0.02248 0.02253 0.02263 0.02266 0.02273 0.02275 0.02276 0.02277 0.02279 0.02280 0.02282 0.02284 0.02293 0.02357 0.02541 0.02596 0.02633 0.03375 0.03820 0.03932 0.04445 0.04865 0.05266 0.05559 0.05735 0.05800 0.05917 0.06292 0.06902 0.07739 0.09162 0.09590 0.10780 0.11057 0.11267 0.12876 0.15124 0.15497 0.15724 0.15971 0.15987 0.15999 0.16000 0.16001 0.16006 0.16015 0.16030 0.16147 0.16169 0.16213 0.19421 0.20112 0.21766 0.22042 0.22412 0.22739 0.23102 0.23176 0.23689 0.24152 0.24567 0.24813 0.24911 0.25010 0.25431 0.26247 0.27074 0.28815 0.29902 0.30282 0.31169 0.32664 0.33152 0.34034 0.34321 0.34645 0.34739 0.34827 0.34846 0.34883 0.35018 0.35558 0.35726 0.35776 0.35786 0.35849 0.35870 0.35898 0.36144 0.36232 0.36610 0.38034 0.40336 0.41025 0.41442 0.43512 0.43633 0.43707 0.44972 0.45505 0.47614 0.47791 0.47981 0.48121 0.48211 0.48246 0.48553 0.49455 0.51998 0.52169 0.53881 0.56124 0.57582 0.61417 0.67181 -2.39301910e-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 3.32537 3.32244 2.69067 2.73709 2.65923 2.69475 2.59825 2.61718 2.56813 2.73513 2.55479 2.49689 2.49469 2.57805 2.90639 2.90740 2.91133 2.87087 2.06841 2.06185 2.05399 2.05864 2.07201 2.65321 2.64143 2.06736 2.06348 2.06360 2.62671 2.62801 2.04459 2.63167 2.04380 2.63265 2.04430 2.03678 2.03945 2.63351 2.62711 2.62903 2.04660 2.63277 2.04616 2.63275 2.04525 2.62926 2.04512 1.90179 1.84304 2.09244 2.11935 1.91107 2.25093 1.78862 1.79148 1.84384 1.88419 1.92546 1.91585 1.95901 1.93216 1.79331 1.91319 1.88252 1.99464 1.93819 1.93395 1.96639 1.90840 1.87912 1.88191 1.92010 1.90749 1.80286 1.88252 1.92824 1.98121 1.94952 1.91544 2.15884 2.08388 2.04041 1.92101 1.93017 1.92899 1.90086 1.89001 1.89193 2.13070 2.02955 2.12290 2.14011 2.05729 2.08574 2.08936 2.10869 2.08514 2.07426 2.10315 2.10576 2.02246 2.16064 2.09929 1.92619 2.13990 2.21699 2.00740 2.12370 2.15206 2.11555 2.05693 2.10873 2.08768 2.09105 2.10446 2.08945 2.08100 2.11273 2.08420 2.10349 2.09545 2.08294 2.10396 2.09629 2.08397 2.08590 2.11331 -0.36616 -2.41495 1.75487 -0.02207 2.10531 -2.07066 0.63193 2.65928 -1.46727 -0.63194 -2.73431 1.45533 -2.76237 0.42203 1.01270 -2.19592 -3.08598 -0.00387 1.73717 -2.45371 -0.38311 -1.33228 0.76002 2.83063 0.00465 -3.12240 3.08095 -0.04610 0.00199 -3.13129 -0.00316 3.12308 0.00068 3.13380 1.02700 -1.08054 3.12383 -0.97472 -3.08226 1.12211 3.13618 1.02865 -1.05017 -2.94034 0.21236 -0.88915 2.26356 1.25834 -1.87215 0.39324 2.42690 -1.67933 -1.67791 0.35576 2.53271 2.40191 -1.84761 0.32934 3.06565 -1.11641 0.97876 -1.21567 0.88546 2.98063 0.98990 3.09104 -1.09698 -0.00859 -3.14047 3.12215 -0.00973 -3.14040 -0.00947 0.01155 -3.14070 -3.12961 0.01237 0.00281 -3.13841 -0.00628 3.13003 -3.13705 -0.00074 -3.09751 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0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00007 0.00004 0.00001 0.00003 -0.00000 0.00002 0.00007 0.00005 0.00010 -0.00003 -0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00004 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00015 -0.00015 -0.00012 0.00015 0.00016 0.00017 0.00008 0.00004 0.00005 0.00002 0.00003 0.00002 -0.00009 -0.00012 0.00032 0.00031 0.00006 -0.00005 0.00035 0.00026 0.00032 0.00048 0.00039 0.00045 0.00014 0.00001 0.00003 -0.00011 -0.00006 0.00004 -0.00017 -0.00002 0.00014 0.00004 -0.00006 0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00006 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00010 -0.00010 -0.00011 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00010 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 3.32534 3.32241 2.69066 2.73709 2.65924 2.69474 2.59824 2.61718 2.56813 2.73512 2.55480 2.49690 2.49470 2.57806 2.90636 2.90742 2.91136 2.87086 2.06841 2.06184 2.05400 2.05864 2.07201 2.65320 2.64143 2.06736 2.06348 2.06360 2.62670 2.62801 2.04459 2.63166 2.04380 2.63266 2.04429 2.03678 2.03945 2.63351 2.62710 2.62902 2.04660 2.63276 2.04616 2.63275 2.04525 2.62926 2.04512 1.90178 1.84303 2.09244 2.11934 1.91107 2.25093 1.78861 1.79146 1.84383 1.88415 1.92549 1.91587 1.95903 1.93215 1.79331 1.91316 1.88254 1.99466 1.93817 1.93396 1.96634 1.90840 1.87914 1.88187 1.92014 1.90752 1.80287 1.88252 1.92825 1.98119 1.94951 1.91545 2.15884 2.08387 2.04042 1.92101 1.93016 1.92896 1.90088 1.89002 1.89195 2.13070 2.02957 2.12288 2.14010 2.05729 2.08574 2.08937 2.10867 2.08514 2.07425 2.10316 2.10576 2.02245 2.16066 2.09929 1.92620 2.13989 2.21699 2.00742 2.12369 2.15204 2.11554 2.05694 2.10873 2.08768 2.09104 2.10447 2.08945 2.08101 2.11272 2.08420 2.10349 2.09545 2.08295 2.10395 2.09628 2.08398 2.08591 2.11330 -0.36631 -2.41510 1.75475 -0.02192 2.10548 -2.07049 0.63201 2.65932 -1.46722 -0.63192 -2.73427 1.45534 -2.76246 0.42191 1.01302 -2.19562 -3.08592 -0.00392 1.73752 -2.45345 -0.38279 -1.33180 0.76041 2.83107 0.00479 -3.12239 3.08098 -0.04620 0.00193 -3.13125 -0.00333 3.12306 0.00082 3.13384 1.02694 -1.08053 3.12380 -0.97475 -3.08222 1.12210 3.13612 1.02865 -1.05021 -2.94036 0.21234 -0.88916 2.26355 1.25835 -1.87213 0.39314 2.42681 -1.67944 -1.67798 0.35568 2.53262 2.40182 -1.84769 0.32924 3.06562 -1.11642 0.97875 -1.21570 0.88545 2.98061 0.98987 3.09102 -1.09700 -0.00862 -3.14047 3.12212 -0.00973 -3.14041 -0.00948 0.01154 -3.14071 -3.12956 0.01239 0.00282 -3.13842 -0.00627 3.13008 -3.13704 -0.00069 -3.09755 0.00288 0.04369 -3.13907 3.09579 -0.00123 -0.04055 -3.13756 3.08378 -0.05880 0.01121 -3.13137 -3.07911 0.05785 -0.00428 3.13268 -0.00858 -3.14021 3.13401 0.00237 -0.00515 3.14005 3.14116 0.00317 -3.14100 -0.00085 -0.00932 3.13084 -3.13528 0.00775 0.00272 -3.13743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001336 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.137424e-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 1.7597 1.7582 1.4238 1.4484 1.4072 1.426 1.3749 1.385 1.359 1.4474 1.3519 1.3213 1.3201 1.3642 1.538 1.5385 1.5406 1.5192 1.0946 1.0911 1.0869 1.0894 1.0965 1.404 1.3978 1.094 1.0919 1.092 1.39 1.3907 1.0819 1.3926 1.0815 1.3931 1.0818 1.0778 1.0792 1.3936 1.3902 1.3912 1.083 1.3932 1.0828 1.3932 1.0823 1.3913 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 26 108.9647 105.5984 119.8878 121.43 109.4962 128.9689 102.4805 102.6444 105.6443 107.9562 110.3209 109.7701 112.243 110.7047 102.7489 109.6178 107.8604 114.2845 111.0502 110.807 112.6661 109.3433 107.6656 107.8255 110.0136 109.2909 103.2965 107.8605 110.48 113.515 111.699 109.7468 123.6926 119.3977 116.9068 110.0657 110.5903 110.5228 108.9115 108.2899 108.3999 122.0801 116.2847 121.6331 122.6191 117.8741 119.5041 119.7113 120.819 119.4698 118.8462 120.5018 120.6513 115.8786 123.7954 120.2805 110.3628 122.6071 127.0241 115.0154 121.679 123.3038 121.212 117.8534 120.8213 119.6151 119.8082 120.5767 119.7168 119.2323 121.0503 119.4159 120.5212 120.0604 119.3434 120.5478 120.1084 119.4028 119.5134 121.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -20.9796 -138.3666 100.5468 -1.2648 120.6255 -118.6401 36.2068 152.3654 -84.0686 -36.2075 -156.6643 83.384 -158.2721 24.1808 58.0233 -125.8172 -176.8138 -0.222 99.5325 -140.5873 -21.9504 -76.3341 43.546 162.1829 0.2664 -178.9002 176.5255 -2.6411 0.1141 -179.4094 -0.1813 178.9394 0.0387 179.5535 58.8428 -61.9102 178.9823 -55.8472 -176.6002 64.2923 179.69 58.937 -60.1705 -168.4689 12.1675 -50.9443 129.6922 72.0973 -107.2662 22.5307 139.0514 -96.2185 -96.1372 20.3835 145.1136 137.6192 -105.8602 18.8699 175.6486 -63.9653 56.079 -69.653 50.7331 170.7774 56.7172 177.1033 -62.8524 -0.4921 -179.9355 178.8861 -0.5573 -179.9319 -0.5426 0.6619 -179.9487 -179.3133 0.7085 0.1607 -179.8175 -0.3599 179.3373 -179.7396 -0.0425 -177.474 0.1655 2.5044 -179.856 177.3739 -0.0704 -2.3227 -179.767 176.6874 -3.3689 0.6417 -179.4147 -176.4195 3.3146 -0.2443 179.4898 -0.4914 -179.921 179.5654 0.1358 -0.2961 179.9112 179.9748 0.1821 -179.9661 -0.0482 -0.5338 179.3841 -179.6382 0.4441 0.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524855732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.436325 0.000000 4.517708 10.342785 0.000000 2.968861 11.331165 2.230387 0.000000 4.980421 5.854407 6.304131 6.351817 0.000000 4.511419 11.880995 2.813293 2.872391 7.795624 0.000000 4.652200 13.028636 3.792652 3.129504 8.619951 1.335840 0.000000 6.595710 13.554483 4.116166 4.527857 9.831021 2.173582 2.243528 0.000000 3.151935 10.248200 1.401990 1.386967 5.693286 2.466972 3.280180 4.340703 0.000000 5.031910 11.226055 1.426145 2.295732 6.966450 3.656462 4.289069 4.576172 2.307130 0.000000 3.431777 10.610614 2.381924 2.392959 6.383670 1.434717 2.420019 3.569394 1.532594 3.502506 0.000000 4.015239 11.518440 2.304988 1.407040 6.627301 3.882924 4.180158 5.143678 2.228995 1.530603 3.549916 0.000000 2.735684 8.931278 2.404333 2.419007 4.163995 3.794845 4.628616 5.778303 1.529379 3.255149 2.507475 3.009729 0.000000 6.114756 12.525115 2.416704 3.171849 8.451187 3.709268 4.128030 3.857121 3.356905 1.514562 4.117216 2.549600 4.593641 0.000000 1.728921 8.929984 3.713015 2.988963 3.611630 4.572736 5.161064 6.687619 2.573332 4.399260 3.233762 3.737350 1.394943 5.723465 0.000000 3.995828 7.833329 2.728300 3.570076 3.656261 4.677542 5.704059 6.474310 2.529653 3.601193 3.455701 3.779672 1.391639 4.990388 2.374051 0.000000 2.653426 7.907474 4.819529 4.319984 2.335946 5.871232 6.512719 7.991711 3.848174 5.492717 4.479269 4.882289 2.428149 6.905449 1.385643 2.751849 0.000000 4.495765 6.636068 4.103680 4.747472 2.417054 5.958332 6.958953 7.814824 3.823444 4.870180 4.649689 4.915420 2.434781 6.304083 2.768863 1.383875 2.401847 0.000000 3.956656 6.683884 4.974599 5.045425 1.358686 6.463894 7.302515 8.488702 4.336409 5.686176 5.065300 5.377017 2.807624 7.152475 2.398165 2.388296 1.385869 1.387637 0.000000 5.788796 12.247778 3.086749 3.832306 8.625472 1.341899 2.188382 1.307109 3.316846 3.864526 2.502089 4.524462 4.656909 3.530499 5.644592 5.259609 6.890559 6.578987 7.294233 0.000000 5.945302 13.937504 4.395512 4.107136 9.762196 2.065623 1.309686 1.351295 4.245530 4.743917 3.447776 4.898328 5.691373 4.158216 6.370551 6.634055 7.724956 7.948697 8.425631 2.073609 0.000000 6.167452 4.490961 6.973016 7.363302 1.365117 8.520820 9.467798 10.478212 6.531281 7.733228 7.123017 7.612553 5.035817 9.186395 4.711807 4.245351 3.535891 2.888721 2.359433 9.218068 10.550083 0.000000 6.469178 3.985916 7.001439 7.611776 2.408863 8.293085 9.322792 10.187472 6.595181 7.964778 6.925996 8.010777 5.200342 9.331615 5.020897 4.369081 4.024145 3.176231 2.938919 8.899597 10.354231 1.389051 0.000000 7.325988 3.985714 7.991157 8.425479 2.354151 9.756088 10.708073 11.671107 7.659828 8.616079 8.377656 8.509182 6.170506 10.084910 5.877519 5.287525 4.673963 3.904492 3.489889 10.412335 11.771963 1.385946 2.406295 0.000000 7.830638 2.697812 8.037439 8.854711 3.661054 9.355088 10.450893 11.143566 7.766884 9.024191 8.040302 9.208523 6.435838 10.344355 6.368643 5.481551 5.406316 4.323400 4.277908 9.841516 11.418839 2.399151 1.384542 2.774708 0.000000 8.553864 2.697971 8.919555 9.568188 3.627176 10.678208 11.707585 12.519857 8.694394 9.611113 9.324305 9.651300 7.247204 11.036084 7.066697 6.244567 5.908000 4.889615 4.677097 11.233594 12.723190 2.399858 2.777945 1.385620 2.406023 0.000000 8.769039 1.726866 8.932529 9.752941 4.127711 10.490606 11.584368 12.270337 8.734525 9.788562 9.168029 9.959468 7.354513 11.147502 7.270055 6.319805 6.206676 5.054799 4.986831 10.966405 12.554640 2.764097 2.397879 2.395865 1.386474 1.385188 0.000000 5.650612 10.818543 2.055919 3.179243 6.811379 4.648079 5.366376 5.514765 3.055882 1.094421 4.357178 2.180149 3.602784 2.152159 4.768729 3.572549 5.660820 4.685383 5.623439 4.757410 5.795016 7.489830 7.801940 8.232821 8.788338 9.181030 9.426676 0.000000 4.048892 9.880125 2.657493 3.316933 6.166572 2.065640 3.250474 3.928370 2.144830 4.004198 1.090683 4.319888 2.687395 4.656915 3.509914 3.255925 4.544542 4.356626 4.898964 2.702206 4.098385 6.718449 6.337129 7.994395 7.345028 8.819211 8.525698 4.695648 0.000000 2.760625 10.779039 3.326970 2.675596 6.298081 2.054589 2.548469 4.190511 2.167878 4.319751 1.087790 4.022835 2.772558 4.982529 3.003574 3.915950 4.222696 4.927153 5.047351 3.304711 3.767468 7.129072 6.953263 8.429090 8.131182 9.427460 9.289728 5.186689 1.762289 0.000000 4.579625 12.578136 3.210038 2.036563 7.576215 4.335813 4.329813 5.296889 3.153093 2.204757 4.275397 1.089818 4.037729 2.645928 4.615369 4.865956 5.769563 5.973447 6.360261 4.933958 4.905931 8.614771 9.060616 9.479896 10.274963 10.652475 11.007367 2.833842 5.153552 4.663739 0.000000 3.926501 10.962538 2.866365 2.076106 5.931658 4.762245 5.128030 6.180078 2.696110 2.188683 4.164590 1.096975 2.897163 3.435507 3.440003 3.505669 4.363240 4.415693 4.779436 5.462212 5.940286 6.960618 7.519531 7.753284 8.731685 8.939842 9.372412 2.364323 4.828834 4.537922 1.777104 0.000000 6.761981 13.201536 3.356001 3.818953 9.052315 4.712877 4.964085 4.708840 4.235588 2.149090 5.119963 2.892951 5.367412 1.091042 6.421704 5.733576 7.558991 6.975830 7.798838 4.550346 4.921807 9.824012 10.080734 10.632140 11.098141 11.608986 11.816921 2.450699 5.710730 5.919639 2.665138 3.642601 0.000000 5.877626 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9.370961 7.610294 10.638770 10.735244 10.481546 6.205124 4.898494 3.898609 10.498816 13.010853 4.281311 0.000000 8.276379 2.843003 8.314635 9.248230 4.543410 9.421973 10.552010 11.124505 8.074553 9.407138 8.168019 9.688539 6.851209 10.646125 6.863281 5.922642 6.024379 4.923210 4.987469 9.828804 11.465472 3.379769 2.140240 3.855746 1.081050 3.385251 2.144424 9.228963 7.368424 8.271164 10.767754 9.314631 11.462593 11.036533 10.560657 6.216208 6.395910 4.431337 9.254807 12.501961 2.459332 4.937523 0.000000 9.462769 2.844742 9.779905 10.432298 4.494085 11.654679 12.680113 13.474557 9.606318 10.384858 10.310340 10.422699 8.162729 11.811952 7.984345 7.136803 6.809491 5.785719 5.586608 12.193547 13.687933 3.380087 3.858965 2.142232 3.385807 1.081023 2.143806 9.880230 9.828975 10.432584 11.397406 9.655374 12.324401 12.424458 11.921487 7.529950 6.980164 5.097757 11.703847 14.688048 4.941192 2.472867 4.278090 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3734152 0.0637927 0.0610115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.641957 0.000000 4.593607 10.343981 0.000000 3.064073 11.388078 2.255694 0.000000 5.016820 5.905409 6.345677 6.395355 0.000000 4.497220 12.179800 2.858534 2.857518 7.871766 0.000000 4.624519 13.323625 3.960828 3.241708 8.689370 1.358997 0.000000 6.567940 13.913377 4.151387 4.448282 9.935246 2.193749 2.265276 0.000000 3.199068 10.339463 1.423841 1.407203 5.726719 2.485147 3.385159 4.350265 0.000000 5.126349 11.044557 1.448406 2.327551 6.937382 3.746619 4.556436 4.631516 2.337870 0.000000 3.441914 10.875817 2.396451 2.410346 6.448473 1.447366 2.448084 3.603496 1.537996 3.552950 0.000000 4.126815 11.400648 2.335856 1.426001 6.628810 3.910132 4.372191 5.094844 2.256737 1.540611 3.583798 0.000000 2.773480 9.013316 2.432265 2.446708 4.188432 3.829778 4.703978 5.821245 1.538532 3.252799 2.530948 3.023477 0.000000 6.259201 12.334983 2.425572 3.235944 8.436360 3.867971 4.515644 3.967247 3.418545 1.519199 4.218789 2.570328 4.619338 0.000000 1.759708 9.057824 3.756411 3.044115 3.628090 4.591576 5.191883 6.710720 2.595178 4.424763 3.253820 3.784190 1.404017 5.784727 0.000000 4.039912 7.853496 2.735052 3.578893 3.684103 4.745784 5.810392 6.565762 2.536169 3.541175 3.500998 3.749362 1.397786 4.945467 2.387741 0.000000 2.682345 8.033026 4.858795 4.368608 2.345483 5.908187 6.546797 8.039766 3.871497 5.493547 4.515760 4.909108 2.439357 6.937178 1.389994 2.766336 0.000000 4.541620 6.631182 4.117157 4.766242 2.441755 6.035181 7.057331 7.921653 3.838527 4.806620 4.705283 4.886486 2.446118 6.249799 2.784014 1.390680 2.415939 0.000000 3.993162 6.744380 4.999360 5.077329 1.374934 6.522970 7.366038 8.570935 4.354326 5.648081 5.113184 5.370374 2.816631 7.132749 2.406301 2.396722 1.392619 1.393139 0.000000 5.772433 12.593695 3.041063 3.712245 8.728271 1.351935 2.213812 1.320136 3.281436 3.817564 2.526616 4.411490 4.678029 3.501467 5.662628 5.326004 6.939372 6.668823 7.370575 0.000000 5.912023 14.265301 4.534975 4.142435 9.847482 2.090169 1.321297 1.364247 4.321022 4.967174 3.482476 5.012904 5.760704 4.507733 6.399849 6.744933 7.764858 8.058781 8.500217 2.095805 0.000000 6.270717 4.522331 6.994747 7.408533 1.384952 8.669438 9.611006 10.659811 6.581699 7.644507 7.256626 7.566362 5.077968 9.109212 4.773007 4.260130 3.598796 2.882916 2.388785 9.396055 10.711537 0.000000 6.692949 4.021022 7.123826 7.788514 2.420853 8.595679 9.612479 10.542099 6.768028 7.982316 7.201387 8.082911 5.352535 9.369658 5.190736 4.471071 4.171631 3.227994 3.022160 9.248275 10.675389 1.393592 0.000000 7.347371 4.022037 7.905734 8.341096 2.376945 9.818269 10.767457 11.754988 7.607758 8.380957 8.432592 8.307888 6.122071 9.847809 5.857527 5.220010 4.673412 3.839048 3.470301 10.495518 11.841576 1.390206 2.420754 0.000000 8.067896 2.727124 8.132406 9.011300 3.682322 9.691523 10.775903 11.543063 7.930862 8.987982 8.341493 9.232112 6.576355 10.323740 6.536325 5.560456 5.552057 4.351408 4.350245 10.231207 11.780820 2.407031 1.391224 2.793459 0.000000 8.622113 2.727105 8.832735 9.498918 3.655450 10.797225 11.823838 12.667628 8.664936 9.351108 9.431130 9.436024 7.222398 10.767208 7.081833 6.185392 5.941565 4.828288 4.676693 11.378378 12.853643 2.407055 2.794894 1.393201 2.424536 0.000000 8.925227 1.758161 8.921994 9.786662 4.147426 10.727282 11.815053 12.557665 8.795220 9.615705 9.377782 9.842598 7.405665 10.975084 7.359200 6.318173 6.294678 5.026484 5.016843 11.245209 12.813244 2.764176 2.404245 2.403470 1.393190 1.391344 0.000000 5.692768 10.458293 2.066009 3.190478 6.690166 4.729624 5.620051 5.608521 3.048214 1.094556 4.372372 2.186987 3.537804 2.165035 4.727300 3.432008 5.582619 4.529440 5.496090 4.739238 6.034264 7.275031 7.673893 7.867457 8.589055 8.769938 9.089196 0.000000 4.081952 10.223604 2.632325 3.330427 6.275432 2.081220 3.253703 3.987926 2.140858 4.011943 1.091082 4.335140 2.728417 4.694863 3.556201 3.326116 4.616860 4.446801 4.985701 2.768802 4.127468 6.908275 6.663543 8.124697 7.707635 9.007320 8.809876 4.667232 0.000000 2.737716 11.075527 3.340872 2.704851 6.335787 2.056959 2.523688 4.218886 2.165892 4.371652 1.086927 4.063974 2.770167 5.104386 2.995242 3.936435 4.233346 4.957944 5.070248 3.339711 3.768905 7.258285 7.233396 8.485287 8.449286 9.548395 9.519724 5.190940 1.776357 0.000000 4.707788 12.441618 3.223633 2.042825 7.585083 4.336898 4.520404 5.184440 3.172724 2.213482 4.299045 1.089385 4.053596 2.661285 4.672362 4.836534 5.809010 5.946936 6.361715 4.763728 4.995955 8.569557 9.136784 9.267288 10.297172 10.419311 10.878543 2.865037 5.156066 4.707609 0.000000 4.009875 10.782554 2.911788 2.080822 5.909261 4.778191 5.278590 6.139573 2.712696 2.196548 4.182978 1.096461 2.895884 3.446587 3.463303 3.465691 4.364525 4.371131 4.750729 5.368523 6.031600 6.873307 7.540272 7.506813 8.695937 8.672823 9.197817 2.362946 4.842689 4.547917 1.787770 0.000000 6.898730 12.909879 3.373666 3.869415 9.004756 4.857463 5.349831 4.803419 4.288157 2.155286 5.212278 2.901038 5.379136 1.093999 6.467796 5.669999 7.569078 6.894669 7.751853 4.510001 5.270519 9.692868 10.064415 10.320746 11.007585 11.249987 11.558211 2.482455 5.745951 6.031550 2.675181 3.639248 0.000000 6.045265 12.990459 2.718790 3.035733 8.840676 3.221833 3.640138 3.086716 3.390795 2.160352 3.878927 2.763201 4.799437 1.091947 5.853678 5.376756 7.120881 6.733303 7.496537 2.861690 3.506015 9.601973 9.821910 10.439100 10.841142 11.410694 11.583751 3.071520 4.494206 4.683213 2.670696 3.809143 1.778633 0.000000 6.962832 12.205818 2.655962 4.047495 8.770690 4.121454 4.942291 3.962989 3.899096 2.159549 4.521881 3.504656 5.047644 1.092007 6.331710 5.157375 7.431082 6.451298 7.479099 3.447308 4.797650 9.302875 9.435340 10.041768 10.282901 10.850107 10.950182 2.527024 4.770081 5.519542 3.732730 4.302215 1.771762 1.771325 0.000000 4.901001 8.052042 2.303456 3.803460 4.574096 4.668656 5.856837 6.228055 2.686456 3.124095 3.634274 3.773518 2.130386 4.393877 3.365080 1.081949 3.848267 2.141644 3.378063 4.974238 6.617916 4.938931 5.022534 5.795028 5.932739 6.607076 6.654670 2.885025 3.346692 4.321810 4.841108 3.657083 5.139111 4.947770 4.417801 0.000000 2.799639 8.346207 5.840964 5.076097 2.542472 6.632267 7.118975 8.793157 4.747825 6.425689 5.271501 5.678901 3.420118 7.849279 2.154571 3.847836 1.081530 3.391394 2.142673 7.754515 8.387816 3.874779 4.525236 4.878962 5.903501 6.180551 6.599453 6.553161 5.433621 4.805157 6.483434 5.100197 8.447566 7.967351 8.404593 4.929777 0.000000 5.623307 5.782507 4.708582 5.662904 2.718029 6.819743 7.925040 8.586344 4.688229 5.344950 5.547493 5.630085 3.420964 6.730793 3.865775 2.152084 3.399512 1.081795 2.155871 7.307441 8.852307 2.630434 2.870135 3.371163 3.733355 4.138042 4.276273 4.888520 5.166976 5.899870 6.687041 5.097737 7.335220 7.328696 6.802716 2.472625 4.287872 0.000000 6.217716 11.982251 2.784235 4.099333 8.541023 2.135381 3.238178 2.148955 3.397531 3.672564 2.851669 4.594858 4.649693 3.386190 5.801090 5.015637 6.978645 6.337681 7.205772 1.077818 3.153703 9.069258 8.850577 10.127206 9.731937 10.913529 10.720382 4.416223 2.753961 3.829684 5.082141 5.472637 4.437296 3.053762 3.036399 4.480576 7.882378 6.841011 0.000000 6.555172 15.306987 5.532369 4.910910 10.758330 3.130712 2.099596 2.154707 5.272636 5.824560 4.469358 5.741237 6.699281 5.251951 7.236140 7.745453 8.607027 9.047827 9.423297 3.136901 1.079230 11.674267 11.669294 12.803560 12.800063 13.848414 13.834320 6.903076 5.156445 4.614680 5.556141 6.763523 5.879610 4.186861 5.594284 7.652335 9.158920 9.870034 4.166504 0.000000 6.116302 4.881381 6.660194 7.301260 2.661650 7.842098 8.840546 9.808107 6.213272 7.660329 6.453068 7.762525 4.865928 9.003012 4.696312 4.133136 3.817008 3.097505 2.886763 8.526103 9.911773 2.148380 1.083013 3.397664 2.154373 3.877822 3.391639 7.488255 5.861177 6.433950 8.823311 7.337511 9.780458 9.356987 9.061355 4.720500 4.205633 2.998390 8.170183 10.897080 0.000000 7.316564 4.887795 8.064117 8.302737 2.581986 10.058232 10.936977 11.994248 7.735363 8.372459 8.692367 8.163829 6.260576 9.857536 5.914630 5.462733 4.726078 4.143985 3.662926 10.774991 12.021051 2.138995 3.394015 1.082780 3.876044 2.160924 3.393663 7.828789 8.512033 8.721512 9.052788 7.268397 10.235230 10.465157 10.142554 6.081653 4.846174 3.804977 10.462773 12.947714 4.279279 0.000000 8.588398 2.861058 8.481581 9.492950 4.568377 9.869579 10.984367 11.654127 8.320599 9.448312 8.567003 9.793598 7.059314 10.711459 7.093761 6.055284 6.213688 4.985129 5.086329 10.344602 11.946789 3.392749 2.153198 3.875705 1.082300 3.401682 2.150105 9.096948 7.825645 8.692357 10.874804 9.352098 11.457967 11.193817 10.586427 6.337017 6.589848 4.382634 9.803587 12.974048 2.491798 4.958318 0.000000 9.491896 2.862617 9.637536 10.296462 4.529179 11.722652 12.747054 13.560834 9.524946 10.048092 10.373060 10.127652 8.096853 11.453300 7.964437 7.043141 6.819896 5.706291 5.573476 12.279545 13.762260 3.392126 3.877082 2.155201 3.402252 1.082229 2.148893 9.392528 9.981202 10.512378 11.074704 9.310092 11.862348 12.149915 11.539951 7.420244 7.024296 4.980713 11.797670 14.753459 4.960024 2.501745 4.290346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753034 0.0624447 0.0596190 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 2672.3552606175 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 -0.0521816957 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.9051127348 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 -0.0524157507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.2242823369 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 -0.0524147028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2316976870 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 -0.0524239874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.9952939006 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 -0.0523927193 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.2088020613 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 -0.0524035103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.1060519554 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 -0.0523690994 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.8138496212 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 -0.0523395363 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4922469040 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 -0.0523058059 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.1149492715 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 -0.0522528479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.8149416180 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 -0.0521602539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.9402721742 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 -0.0521211651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2900716197 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 -0.0521202944 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3939885482 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 -0.0520977300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3643642417 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 -0.0520747697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4580700502 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 -0.0520934094 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4287072298 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 -0.0520841721 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-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= 716 715 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33139661343 -2044.57076890222 -0.239372288795 -2044.88972786004 -0.318958957824 -2044.91672136089 -0.026993500843 -2044.93604042864 -0.019319067751 -2044.93675167452 -0.000711245881 -2044.93687076575 -0.000119091231 -2044.93687784881 -0.000007083061 -2044.93687858816 -0.000000739354 -2044.93687877352 -0.000000185356 -2044.93687878924 -0.000000015718 -2044.93687879097 -0.000000001727 -2044.93687879128 -0.000000000316 -2044.93687879121 0.000000000070 -2044.93687879150 -0.000000000287 -2044.93687879120 0.000000000299 -2044.93687879 16 2.039052573510e+03 -1.020486313087e+04 3.422569578824e+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. 1.15659727e+00 -4.09923095e-02 1.06774051e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007294984 0.003203260 0.012873594 -0.012230629 -0.005646854 -0.005692214 -0.004079345 -0.012343119 -0.008527500 0.008911112 0.004148324 0.011432200 -0.000957639 0.011100068 0.005642670 -0.011774992 0.001087726 -0.003327836 0.003938249 0.011711166 0.014867321 0.010084709 -0.009866616 -0.005901970 -0.011353066 -0.002924516 0.006372500 0.006041252 0.005047645 -0.008184078 -0.006442736 -0.000879366 0.004378140 0.005163426 0.009356005 -0.007334275 -0.000748106 -0.000478773 -0.000946425 0.004107676 -0.002136568 -0.001193781 -0.003613836 -0.000569209 -0.003077960 0.000183046 -0.002905784 -0.004887984 -0.001688899 0.003703580 0.003003834 -0.001913308 -0.001240488 -0.005120837 0.005933704 -0.003698178 0.001097696 -0.010818528 -0.006775885 -0.011345214 0.016884969 -0.001965607 0.005750331 -0.005461708 -0.002813627 -0.004097404 0.002159532 -0.003535604 0.003532139 0.000189871 0.005262802 -0.000739962 -0.000289009 -0.005314308 0.001519052 -0.002474377 0.004023203 -0.003012704 0.005265331 0.002436983 0.002597514 -0.001295753 -0.000235059 0.000032154 0.000066832 0.000088070 -0.001724917 0.000745529 0.001552202 -0.000350991 0.000306413 -0.000705240 0.000692713 -0.001645375 -0.000200812 0.000697166 0.001008056 0.001927841 -0.001075266 -0.000858224 -0.000469665 0.002030920 -0.001571258 -0.001335324 -0.000434271 0.002055214 -0.000700091 -0.000167999 -0.000810001 0.000140943 -0.000104977 -0.001316585 0.000441557 0.000540824 -0.000466894 0.000903342 0.000010503 0.000505545 0.000050554 0.000291315 0.001335292 0.000774005 0.000142619 0.001377523 0.000580510 0.000499533 -0.000761767 -0.001004049 -0.000081584 -0.000986229 0.000204958 -0.000674587 0.016884969 0.005092315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94158610589 -2044.94172644346 -0.000140337571 -2044.94172559728 0.000000846181 -2044.94172808658 -0.000002489298 -2044.94172816073 -0.000000074154 -2044.94172818489 -0.000000024161 -2044.94172818669 -0.000000001796 -2044.94172818732 -0.000000000636 -2044.94172818716 0.000000000165 -2044.94172818708 0.000000000082 -2044.94172818691 0.000000000165 -2044.94172819 11 2.038244946250e+03 -1.015642794334e+04 3.398864645846e+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) PT216386.800S Mon Jul 19 06:44:13 2021 1.41198286e+00 -4.44086349e-01 9.86176220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9417282 5.617E-9 6.313E-6 -11.756212,5.6015327,6.1546793,10.3435163,-9.7048738,-3.9605657 C01 [X(C19H17Cl2N3O3)] -1.0864014 0.7479479 -1.1932132 -0.000005026 -0.000002595 -0.000006625 0.000009252 0.000004176 0.000005608 0.000005500 -0.000004635 0.000005520 0.000007535 0.000009011 -0.000006632 0.000003428 0.000004335 -0.000005832 -0.000008399 -0.000004636 0.000008614 -0.000007960 0.000004439 0.000012671 0.000001936 -0.000021235 0.000001423 0.000004426 -0.000014909 -0.000006699 0.000001242 -0.000005633 -0.000010579 -0.000009862 0.000008582 0.000009102 -0.000004095 0.000005617 0.000012941 -0.000017987 0.000005611 0.000006100 0.000005153 -0.000000769 0.000001596 0.000008942 0.000003555 0.000008695 0.000003206 -0.000003187 -0.000000918 -0.000005802 -0.000006606 -0.000013093 0.000008744 -0.000002131 -0.000009569 0.000001612 0.000004079 0.000012586 0.000011208 0.000012132 -0.000017797 0.000001705 0.000008841 -0.000010900 -0.000000051 -0.000000108 0.000001235 -0.000010407 -0.000006077 -0.000003736 -0.000001527 -0.000000562 0.000001369 0.000009919 0.000005683 0.000005312 0.000010179 -0.000001104 0.000006219 -0.000014726 -0.000004638 -0.000008687 -0.000000293 0.000002310 0.000002478 0.000002860 0.000000537 -0.000005024 0.000002606 0.000002311 0.000000296 0.000001388 -0.000002588 -0.000001430 -0.000000265 -0.000001706 -0.000002530 -0.000002849 -0.000001039 0.000000523 -0.000001394 0.000000217 0.000002464 -0.000005179 -0.000001162 -0.000000277 0.000001630 0.000001651 0.000000663 0.000001323 0.000001455 0.000002070 -0.000002007 -0.000000841 0.000003223 -0.000001222 -0.000000029 0.000002160 -0.000002060 -0.000000718 -0.000000988 -0.000000321 0.000001048 -0.000000277 -0.000001562 0.000000659 -0.000001381 -0.000000545 -0.000000526 0.000000663 -0.000000254 0.000001185 -0.000000558 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-CIBELES2-329 PAULAPLA Optimization difenoconazole_RS CONF154 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 CONF154 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/CONF154/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 1.7597 1.7582 1.4238 1.4484 1.4072 1.426 1.3749 1.385 1.359 1.4474 1.3519 1.3213 1.3201 1.3642 1.538 1.5385 1.5406 1.5192 1.0946 1.0911 1.0869 1.0894 1.0965 1.404 1.3978 1.094 1.0919 1.092 1.39 1.3907 1.0819 1.3926 1.0815 1.3931 1.0818 1.0778 1.0792 1.3936 1.3902 1.3912 1.083 1.3932 1.0828 1.3932 1.0823 1.3913 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 26 108.9647 105.5984 119.8878 121.43 109.4962 128.9689 102.4805 102.6444 105.6443 107.9562 110.3209 109.7701 112.243 110.7047 102.7489 109.6178 107.8604 114.2845 111.0502 110.807 112.6661 109.3433 107.6656 107.8255 110.0136 109.2909 103.2965 107.8605 110.48 113.515 111.699 109.7468 123.6926 119.3977 116.9068 110.0657 110.5903 110.5228 108.9115 108.2899 108.3999 122.0801 116.2847 121.6331 122.6191 117.8741 119.5041 119.7113 120.819 119.4698 118.8462 120.5018 120.6513 115.8786 123.7954 120.2805 110.3628 122.6071 127.0241 115.0154 121.679 123.3038 121.212 117.8534 120.8213 119.6151 119.8082 120.5767 119.7168 119.2323 121.0503 119.4159 120.5212 120.0604 119.3434 120.5478 120.1084 119.4028 119.5134 121.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -20.9796 -138.3666 100.5468 -1.2648 120.6255 -118.6401 36.2068 152.3654 -84.0686 -36.2075 -156.6643 83.384 -158.2721 24.1808 58.0233 -125.8172 -176.8138 -0.222 99.5325 -140.5873 -21.9504 -76.3341 43.546 162.1829 0.2664 -178.9002 176.5255 -2.6411 0.1141 -179.4094 -0.1813 178.9394 0.0387 179.5535 58.8428 -61.9102 178.9823 -55.8472 -176.6002 64.2923 179.69 58.937 -60.1705 -168.4689 12.1675 -50.9443 129.6922 72.0973 -107.2662 22.5307 139.0514 -96.2185 -96.1372 20.3835 145.1136 137.6192 -105.8602 18.8699 175.6486 -63.9653 56.079 -69.653 50.7331 170.7774 56.7172 177.1033 -62.8524 -0.4921 -179.9355 178.8861 -0.5573 -179.9319 -0.5426 0.6619 -179.9487 -179.3133 0.7085 0.1607 -179.8175 -0.3599 179.3373 -179.7396 -0.0425 -177.474 0.1655 2.5044 -179.856 177.3739 -0.0704 -2.3227 -179.767 176.6874 -3.3689 0.6417 -179.4147 -176.4195 3.3146 -0.2443 179.4898 -0.4914 -179.921 179.5654 0.1358 -0.2961 179.9112 179.9748 0.1821 -179.9661 -0.0482 -0.5338 179.3841 -179.6382 0.4441 0.1555 -179.7623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00076 0.00309 0.00327 0.00435 0.00760 0.00875 0.01223 0.01298 0.01379 0.01689 0.01742 0.01777 0.01822 0.01843 0.02117 0.02153 0.02283 0.02338 0.02479 0.02495 0.02612 0.02726 0.02745 0.02939 0.02959 0.03108 0.03594 0.03665 0.03734 0.04228 0.04409 0.04440 0.04480 0.04963 0.04975 0.05610 0.05800 0.05981 0.06796 0.07245 0.08477 0.08914 0.09301 0.10309 0.10534 0.10764 0.10826 0.11122 0.11236 0.11421 0.11566 0.11568 0.11667 0.11806 0.12174 0.12318 0.12444 0.14497 0.15095 0.15684 0.16154 0.16290 0.17401 0.17635 0.17780 0.18232 0.19243 0.19376 0.19684 0.20675 0.21076 0.21497 0.21929 0.23295 0.23483 0.23948 0.24601 0.24648 0.25075 0.25497 0.25904 0.28011 0.29017 0.29492 0.29538 0.30702 0.31043 0.31637 0.32862 0.33036 0.33394 0.33668 0.33982 0.34160 0.34261 0.34547 0.35102 0.35328 0.35840 0.35932 0.36106 0.36207 0.36345 0.36389 0.36515 0.36787 0.37129 0.37281 0.38210 0.39217 0.40770 0.41217 0.41335 0.42931 0.44342 0.45828 0.46309 0.46460 0.46753 0.48621 0.51002 0.51013 0.51716 0.52055 0.60162 Angle between quadratic step and forces= 80.72 degrees. 1 2 3 0.00211386 0.00000337 0.00000000 0.00000110 0.00000002 0.00000002 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 3.32537 3.32244 2.69067 2.73709 2.65923 2.69475 2.59825 2.61718 2.56813 2.73513 2.55479 2.49689 2.49469 2.57805 2.90639 2.90740 2.91133 2.87087 2.06841 2.06185 2.05399 2.05864 2.07201 2.65321 2.64143 2.06736 2.06348 2.06360 2.62671 2.62801 2.04459 2.63167 2.04380 2.63265 2.04430 2.03678 2.03945 2.63351 2.62711 2.62903 2.04660 2.63277 2.04616 2.63275 2.04525 2.62926 2.04512 1.90179 1.84304 2.09244 2.11935 1.91107 2.25093 1.78862 1.79148 1.84384 1.88419 1.92546 1.91585 1.95901 1.93216 1.79331 1.91319 1.88252 1.99464 1.93819 1.93395 1.96639 1.90840 1.87912 1.88191 1.92010 1.90749 1.80286 1.88252 1.92824 1.98121 1.94952 1.91544 2.15884 2.08388 2.04041 1.92101 1.93017 1.92899 1.90086 1.89001 1.89193 2.13070 2.02955 2.12290 2.14011 2.05729 2.08574 2.08936 2.10869 2.08514 2.07426 2.10315 2.10576 2.02246 2.16064 2.09929 1.92619 2.13990 2.21699 2.00740 2.12370 2.15206 2.11555 2.05693 2.10873 2.08768 2.09105 2.10446 2.08945 2.08100 2.11273 2.08420 2.10349 2.09545 2.08294 2.10396 2.09629 2.08397 2.08590 2.11331 -0.36616 -2.41495 1.75487 -0.02207 2.10531 -2.07066 0.63193 2.65928 -1.46727 -0.63194 -2.73431 1.45533 -2.76237 0.42203 1.01270 -2.19592 -3.08598 -0.00387 1.73717 -2.45371 -0.38311 -1.33228 0.76002 2.83063 0.00465 -3.12240 3.08095 -0.04610 0.00199 -3.13129 -0.00316 3.12308 0.00068 3.13380 1.02700 -1.08054 3.12383 -0.97472 -3.08226 1.12211 3.13618 1.02865 -1.05017 -2.94034 0.21236 -0.88915 2.26356 1.25834 -1.87215 0.39324 2.42690 -1.67933 -1.67791 0.35576 2.53271 2.40191 -1.84761 0.32934 3.06565 -1.11641 0.97876 -1.21567 0.88546 2.98063 0.98990 3.09104 -1.09698 -0.00859 -3.14047 3.12215 -0.00973 -3.14040 -0.00947 0.01155 -3.14070 -3.12961 0.01237 0.00281 -3.13841 -0.00628 3.13003 -3.13705 -0.00074 -3.09751 0.00289 0.04371 -3.13908 3.09576 -0.00123 -0.04054 -3.13753 3.08378 -0.05880 0.01120 -3.13138 -3.07910 0.05785 -0.00426 3.13269 -0.00858 -3.14021 3.13401 0.00237 -0.00517 3.14004 3.14115 0.00318 -3.14100 -0.00084 -0.00932 3.13084 -3.13528 0.00775 0.00271 -3.13744 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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3.13399 0.00237 -0.00515 3.14007 3.14115 0.00319 -3.14102 -0.00085 -0.00935 3.13082 -3.13526 0.00776 0.00272 -3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.009166 0.002114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.413707e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4287072298 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 -0.0520841721 0.000000 10.641957 0.000000 4.593607 10.343981 0.000000 3.064073 11.388078 2.255694 0.000000 5.016820 5.905409 6.345677 6.395355 0.000000 4.497220 12.179800 2.858534 2.857518 7.871766 0.000000 4.624519 13.323625 3.960828 3.241708 8.689370 1.358997 0.000000 6.567940 13.913377 4.151387 4.448282 9.935246 2.193749 2.265276 0.000000 3.199068 10.339463 1.423841 1.407203 5.726719 2.485147 3.385159 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4.683213 2.670696 3.809143 1.778633 0.000000 6.962832 12.205818 2.655962 4.047495 8.770690 4.121454 4.942291 3.962989 3.899096 2.159549 4.521881 3.504656 5.047644 1.092007 6.331710 5.157375 7.431082 6.451298 7.479099 3.447308 4.797650 9.302875 9.435340 10.041768 10.282901 10.850107 10.950182 2.527024 4.770081 5.519542 3.732730 4.302215 1.771762 1.771325 0.000000 4.901001 8.052042 2.303456 3.803460 4.574096 4.668656 5.856837 6.228055 2.686456 3.124095 3.634274 3.773518 2.130386 4.393877 3.365080 1.081949 3.848267 2.141644 3.378063 4.974238 6.617916 4.938931 5.022534 5.795028 5.932739 6.607076 6.654670 2.885025 3.346692 4.321810 4.841108 3.657083 5.139111 4.947770 4.417801 0.000000 2.799639 8.346207 5.840964 5.076097 2.542472 6.632267 7.118975 8.793157 4.747825 6.425689 5.271501 5.678901 3.420118 7.849279 2.154571 3.847836 1.081530 3.391394 2.142673 7.754515 8.387816 3.874779 4.525236 4.878962 5.903501 6.180551 6.599453 6.553161 5.433621 4.805157 6.483434 5.100197 8.447566 7.967351 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4.614680 5.556141 6.763523 5.879610 4.186861 5.594284 7.652335 9.158920 9.870034 4.166504 0.000000 6.116302 4.881381 6.660194 7.301260 2.661650 7.842098 8.840546 9.808107 6.213272 7.660329 6.453068 7.762525 4.865928 9.003012 4.696312 4.133136 3.817008 3.097505 2.886763 8.526103 9.911773 2.148380 1.083013 3.397664 2.154373 3.877822 3.391639 7.488255 5.861177 6.433950 8.823311 7.337511 9.780458 9.356987 9.061355 4.720500 4.205633 2.998390 8.170183 10.897080 0.000000 7.316564 4.887795 8.064117 8.302737 2.581986 10.058232 10.936977 11.994248 7.735363 8.372459 8.692367 8.163829 6.260576 9.857536 5.914630 5.462733 4.726078 4.143985 3.662926 10.774991 12.021051 2.138995 3.394015 1.082780 3.876044 2.160924 3.393663 7.828789 8.512033 8.721512 9.052788 7.268397 10.235230 10.465157 10.142554 6.081653 4.846174 3.804977 10.462773 12.947714 4.279279 0.000000 8.588398 2.861058 8.481581 9.492950 4.568377 9.869579 10.984367 11.654127 8.320599 9.448312 8.567003 9.793598 7.059314 10.711459 7.093761 6.055284 6.213688 4.985129 5.086329 10.344602 11.946789 3.392749 2.153198 3.875705 1.082300 3.401682 2.150105 9.096948 7.825645 8.692357 10.874804 9.352098 11.457967 11.193817 10.586427 6.337017 6.589848 4.382634 9.803587 12.974048 2.491798 4.958318 0.000000 9.491896 2.862617 9.637536 10.296462 4.529179 11.722652 12.747054 13.560834 9.524946 10.048092 10.373060 10.127652 8.096853 11.453300 7.964437 7.043141 6.819896 5.706291 5.573476 12.279545 13.762260 3.392126 3.877082 2.155201 3.402252 1.082229 2.148893 9.392528 9.981202 10.512378 11.074704 9.310092 11.862348 12.149915 11.539951 7.420244 7.024296 4.980713 11.797670 14.753459 4.960024 2.501745 4.290346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753034 0.0624447 0.0596190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-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= 716 715 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94172818698 -2044.94172819 1 2.038244945909e+03 -1.015642794328e+04 3.398864646122e+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 70.43% 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 8.50D+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= 9.09D+01 1.19D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.13D-01 5.48D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.75D-03 4.18D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.08D-05 2.08D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.04D-08 8.17D-06. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.07D-11 4.48D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.44D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 854 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.021 -23.301 245.544 6.796 1.858 206.784 491.816 -46.962 417.993 16.253 9.169 329.346 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157665S Mon Jul 19 09:28:43 2021 1.41198292e+00 -4.44085334e-01 9.86176209e-01 3.90021157e+02 -2.33005105e+01 2.45543593e+02 6.79571444e+00 1.85799892e+00 2.06783840e+02 -4.4401 0.0005 0.0006 0.0009 1.2164 2.7221 10.0378 17.4959 23.6164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9793 17.4786 23.6108 33.8320 40.6342 50.1790 73.6583 76.4413 90.4866 116.6048 139.6578 153.6366 180.2153 185.9789 193.9590 228.4817 263.1911 270.5286 282.4420 284.2839 313.8009 333.6462 369.6053 380.7778 394.7794 399.7693 423.6772 426.6404 446.4869 466.1619 482.0434 521.4380 543.3114 599.4592 623.0291 644.2408 650.4502 672.9813 684.8190 693.1611 703.6735 724.3810 733.7441 739.2080 758.4939 807.0114 820.1986 825.6765 831.1293 846.0063 857.2932 860.0776 871.8956 888.2367 895.9244 925.3429 943.9322 951.6760 959.1402 972.6735 975.6037 984.2663 993.9505 1022.6446 1030.0565 1037.6849 1062.7473 1071.5241 1079.7782 1098.8341 1121.0416 1128.9241 1158.3185 1162.9054 1168.6301 1189.2027 1201.2112 1214.3789 1216.3637 1223.1718 1228.7666 1255.5344 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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 19-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/CONF154 #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 CONF154 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 2674.4287072298 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 -0.0520841721 0.000000 10.641957 0.000000 4.593607 10.343981 0.000000 3.064073 11.388078 2.255694 0.000000 5.016820 5.905409 6.345677 6.395355 0.000000 4.497220 12.179800 2.858534 2.857518 7.871766 0.000000 4.624519 13.323625 3.960828 3.241708 8.689370 1.358997 0.000000 6.567940 13.913377 4.151387 4.448282 9.935246 2.193749 2.265276 0.000000 3.199068 10.339463 1.423841 1.407203 5.726719 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2.766336 0.000000 4.541620 6.631182 4.117157 4.766242 2.441755 6.035181 7.057331 7.921653 3.838527 4.806620 4.705283 4.886486 2.446118 6.249799 2.784014 1.390680 2.415939 0.000000 3.993162 6.744380 4.999360 5.077329 1.374934 6.522970 7.366038 8.570935 4.354326 5.648081 5.113184 5.370374 2.816631 7.132749 2.406301 2.396722 1.392619 1.393139 0.000000 5.772433 12.593695 3.041063 3.712245 8.728271 1.351935 2.213812 1.320136 3.281436 3.817564 2.526616 4.411490 4.678029 3.501467 5.662628 5.326004 6.939372 6.668823 7.370575 0.000000 5.912023 14.265301 4.534975 4.142435 9.847482 2.090169 1.321297 1.364247 4.321022 4.967174 3.482476 5.012904 5.760704 4.507733 6.399849 6.744933 7.764858 8.058781 8.500217 2.095805 0.000000 6.270717 4.522331 6.994747 7.408533 1.384952 8.669438 9.611006 10.659811 6.581699 7.644507 7.256626 7.566362 5.077968 9.109212 4.773007 4.260130 3.598796 2.882916 2.388785 9.396055 10.711537 0.000000 6.692949 4.021022 7.123826 7.788514 2.420853 8.595679 9.612479 10.542099 6.768028 7.982316 7.201387 8.082911 5.352535 9.369658 5.190736 4.471071 4.171631 3.227994 3.022160 9.248275 10.675389 1.393592 0.000000 7.347371 4.022037 7.905734 8.341096 2.376945 9.818269 10.767457 11.754988 7.607758 8.380957 8.432592 8.307888 6.122071 9.847809 5.857527 5.220010 4.673412 3.839048 3.470301 10.495518 11.841576 1.390206 2.420754 0.000000 8.067896 2.727124 8.132406 9.011300 3.682322 9.691523 10.775903 11.543063 7.930862 8.987982 8.341493 9.232112 6.576355 10.323740 6.536325 5.560456 5.552057 4.351408 4.350245 10.231207 11.780820 2.407031 1.391224 2.793459 0.000000 8.622113 2.727105 8.832735 9.498918 3.655450 10.797225 11.823838 12.667628 8.664936 9.351108 9.431130 9.436024 7.222398 10.767208 7.081833 6.185392 5.941565 4.828288 4.676693 11.378378 12.853643 2.407055 2.794894 1.393201 2.424536 0.000000 8.925227 1.758161 8.921994 9.786662 4.147426 10.727282 11.815053 12.557665 8.795220 9.615705 9.377782 9.842598 7.405665 10.975084 7.359200 6.318173 6.294678 5.026484 5.016843 11.245209 12.813244 2.764176 2.404245 2.403470 1.393190 1.391344 0.000000 5.692768 10.458293 2.066009 3.190478 6.690166 4.729624 5.620051 5.608521 3.048214 1.094556 4.372372 2.186987 3.537804 2.165035 4.727300 3.432008 5.582619 4.529440 5.496090 4.739238 6.034264 7.275031 7.673893 7.867457 8.589055 8.769938 9.089196 0.000000 4.081952 10.223604 2.632325 3.330427 6.275432 2.081220 3.253703 3.987926 2.140858 4.011943 1.091082 4.335140 2.728417 4.694863 3.556201 3.326116 4.616860 4.446801 4.985701 2.768802 4.127468 6.908275 6.663543 8.124697 7.707635 9.007320 8.809876 4.667232 0.000000 2.737716 11.075527 3.340872 2.704851 6.335787 2.056959 2.523688 4.218886 2.165892 4.371652 1.086927 4.063974 2.770167 5.104386 2.995242 3.936435 4.233346 4.957944 5.070248 3.339711 3.768905 7.258285 7.233396 8.485287 8.449286 9.548395 9.519724 5.190940 1.776357 0.000000 4.707788 12.441618 3.223633 2.042825 7.585083 4.336898 4.520404 5.184440 3.172724 2.213482 4.299045 1.089385 4.053596 2.661285 4.672362 4.836534 5.809010 5.946936 6.361715 4.763728 4.995955 8.569557 9.136784 9.267288 10.297172 10.419311 10.878543 2.865037 5.156066 4.707609 0.000000 4.009875 10.782554 2.911788 2.080822 5.909261 4.778191 5.278590 6.139573 2.712696 2.196548 4.182978 1.096461 2.895884 3.446587 3.463303 3.465691 4.364525 4.371131 4.750729 5.368523 6.031600 6.873307 7.540272 7.506813 8.695937 8.672823 9.197817 2.362946 4.842689 4.547917 1.787770 0.000000 6.898730 12.909879 3.373666 3.869415 9.004756 4.857463 5.349831 4.803419 4.288157 2.155286 5.212278 2.901038 5.379136 1.093999 6.467796 5.669999 7.569078 6.894669 7.751853 4.510001 5.270519 9.692868 10.064415 10.320746 11.007585 11.249987 11.558211 2.482455 5.745951 6.031550 2.675181 3.639248 0.000000 6.045265 12.990459 2.718790 3.035733 8.840676 3.221833 3.640138 3.086716 3.390795 2.160352 3.878927 2.763201 4.799437 1.091947 5.853678 5.376756 7.120881 6.733303 7.496537 2.861690 3.506015 9.601973 9.821910 10.439100 10.841142 11.410694 11.583751 3.071520 4.494206 4.683213 2.670696 3.809143 1.778633 0.000000 6.962832 12.205818 2.655962 4.047495 8.770690 4.121454 4.942291 3.962989 3.899096 2.159549 4.521881 3.504656 5.047644 1.092007 6.331710 5.157375 7.431082 6.451298 7.479099 3.447308 4.797650 9.302875 9.435340 10.041768 10.282901 10.850107 10.950182 2.527024 4.770081 5.519542 3.732730 4.302215 1.771762 1.771325 0.000000 4.901001 8.052042 2.303456 3.803460 4.574096 4.668656 5.856837 6.228055 2.686456 3.124095 3.634274 3.773518 2.130386 4.393877 3.365080 1.081949 3.848267 2.141644 3.378063 4.974238 6.617916 4.938931 5.022534 5.795028 5.932739 6.607076 6.654670 2.885025 3.346692 4.321810 4.841108 3.657083 5.139111 4.947770 4.417801 0.000000 2.799639 8.346207 5.840964 5.076097 2.542472 6.632267 7.118975 8.793157 4.747825 6.425689 5.271501 5.678901 3.420118 7.849279 2.154571 3.847836 1.081530 3.391394 2.142673 7.754515 8.387816 3.874779 4.525236 4.878962 5.903501 6.180551 6.599453 6.553161 5.433621 4.805157 6.483434 5.100197 8.447566 7.967351 8.404593 4.929777 0.000000 5.623307 5.782507 4.708582 5.662904 2.718029 6.819743 7.925040 8.586344 4.688229 5.344950 5.547493 5.630085 3.420964 6.730793 3.865775 2.152084 3.399512 1.081795 2.155871 7.307441 8.852307 2.630434 2.870135 3.371163 3.733355 4.138042 4.276273 4.888520 5.166976 5.899870 6.687041 5.097737 7.335220 7.328696 6.802716 2.472625 4.287872 0.000000 6.217716 11.982251 2.784235 4.099333 8.541023 2.135381 3.238178 2.148955 3.397531 3.672564 2.851669 4.594858 4.649693 3.386190 5.801090 5.015637 6.978645 6.337681 7.205772 1.077818 3.153703 9.069258 8.850577 10.127206 9.731937 10.913529 10.720382 4.416223 2.753961 3.829684 5.082141 5.472637 4.437296 3.053762 3.036399 4.480576 7.882378 6.841011 0.000000 6.555172 15.306987 5.532369 4.910910 10.758330 3.130712 2.099596 2.154707 5.272636 5.824560 4.469358 5.741237 6.699281 5.251951 7.236140 7.745453 8.607027 9.047827 9.423297 3.136901 1.079230 11.674267 11.669294 12.803560 12.800063 13.848414 13.834320 6.903076 5.156445 4.614680 5.556141 6.763523 5.879610 4.186861 5.594284 7.652335 9.158920 9.870034 4.166504 0.000000 6.116302 4.881381 6.660194 7.301260 2.661650 7.842098 8.840546 9.808107 6.213272 7.660329 6.453068 7.762525 4.865928 9.003012 4.696312 4.133136 3.817008 3.097505 2.886763 8.526103 9.911773 2.148380 1.083013 3.397664 2.154373 3.877822 3.391639 7.488255 5.861177 6.433950 8.823311 7.337511 9.780458 9.356987 9.061355 4.720500 4.205633 2.998390 8.170183 10.897080 0.000000 7.316564 4.887795 8.064117 8.302737 2.581986 10.058232 10.936977 11.994248 7.735363 8.372459 8.692367 8.163829 6.260576 9.857536 5.914630 5.462733 4.726078 4.143985 3.662926 10.774991 12.021051 2.138995 3.394015 1.082780 3.876044 2.160924 3.393663 7.828789 8.512033 8.721512 9.052788 7.268397 10.235230 10.465157 10.142554 6.081653 4.846174 3.804977 10.462773 12.947714 4.279279 0.000000 8.588398 2.861058 8.481581 9.492950 4.568377 9.869579 10.984367 11.654127 8.320599 9.448312 8.567003 9.793598 7.059314 10.711459 7.093761 6.055284 6.213688 4.985129 5.086329 10.344602 11.946789 3.392749 2.153198 3.875705 1.082300 3.401682 2.150105 9.096948 7.825645 8.692357 10.874804 9.352098 11.457967 11.193817 10.586427 6.337017 6.589848 4.382634 9.803587 12.974048 2.491798 4.958318 0.000000 9.491896 2.862617 9.637536 10.296462 4.529179 11.722652 12.747054 13.560834 9.524946 10.048092 10.373060 10.127652 8.096853 11.453300 7.964437 7.043141 6.819896 5.706291 5.573476 12.279545 13.762260 3.392126 3.877082 2.155201 3.402252 1.082229 2.148893 9.392528 9.981202 10.512378 11.074704 9.310092 11.862348 12.149915 11.539951 7.420244 7.024296 4.980713 11.797670 14.753459 4.960024 2.501745 4.290346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753034 0.0624447 0.0596190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-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= 716 715 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94172818731 -2044.94172819 1 2.038244946522e+03 -1.015642794306e+04 3.398864645298e+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. PT950.400S Mon Jul 19 09:29:43 2021 GINC-CIBELES2-329 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF154 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9417282 RMSD=8.870e-09 Dipole=-1.0864015,0.747947,-1.1932138 Quadrupole=-11.7562108,5.6015354,6.1546755,10.3435128,-9.7048826,-3.9605636 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6549975992 1.3294270242 2.798294769 0 -7.5579529813 0.0293315486 -2.367220737 0 2.653413373 -0.9685494488 -1.0518600483 0 3.4612216035 0.4858653912 0.4713867475 0 -2.7665633556 1.9398000226 0.5079398561 0 3.8628821583 -2.2477860058 1.2002406437 0 4.8355168261 -1.9549514103 2.1030710748 0 5.6043851036 -3.4113443233 0.5476814615 0 2.4319655206 -0.4490780559 0.2552106358 0 3.4717030808 -0.0343803462 -1.7972534841 0 2.564920579 -1.6097350392 1.2555250769 0 3.6810252152 1.1127691052 -0.7904202296 0 1.0356269219 0.1904423606 0.3465026399 0 4.7536286247 -0.719286826 -2.239447831 0 0.6132450526 0.9884763855 1.4216765478 0 0.111722355 -0.0297657438 -0.6790292763 0 -0.6600889661 1.5445152472 1.4607277343 0 -1.1672895043 0.5160767288 -0.665730176 0 -1.5487094893 1.3084552061 0.4147748983 0 4.3458267052 -3.1144573394 0.2818871003 0 5.8541600331 -2.6761522881 1.6694095474 0 -3.8543527287 1.4480279081 -0.1941755524 0 -4.3050624194 0.1427986994 -0.0061946 0 -4.5347036013 2.3225416834 -1.0338301033 0 -5.4423970198 -0.2951450327 -0.6771481223 0 -5.6787637982 1.8899094109 -1.7008865203 0 -6.12016896 0.5828748518 -1.5201685365 0 2.8925866798 0.3028583894 -2.6626705501 0 1.7915572772 -2.3428552763 1.0212111441 0 2.4192596763 -1.2456671535 2.2692547399 0 4.6940424393 1.5134579016 -0.7924724316 0 2.9610589818 1.9249994382 -0.9458461761 0 5.3419850049 -0.0446150248 -2.8683271653 0 5.3527966834 -1.0086262767 -1.3736367965 0 4.5278584822 -1.6174507064 -2.8180753744 0 0.420556191 -0.6433065003 -1.5149740587 0 -0.9707271306 2.1597548192 2.2942092923 0 -1.8514295859 0.3318576021 -1.4832237482 0 3.7544561788 -3.4748877123 -0.5439830221 0 6.8047565406 -2.6791202564 2.180384849 0 -3.7677409731 -0.521740478 0.6590802685 0 -4.166482867 3.3335941657 -1.1546522762 0 -5.8060650041 -1.30538406 -0.5410010907 0 -6.2196077794 2.5598044342 -2.3565909532 Gaussian 16 19-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/CONF154 #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 CONF154 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 2674.4287072298 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 -0.0520841721 0.000000 10.641957 0.000000 4.593607 10.343981 0.000000 3.064073 11.388078 2.255694 0.000000 5.016820 5.905409 6.345677 6.395355 0.000000 4.497220 12.179800 2.858534 2.857518 7.871766 0.000000 4.624519 13.323625 3.960828 3.241708 8.689370 1.358997 0.000000 6.567940 13.913377 4.151387 4.448282 9.935246 2.193749 2.265276 0.000000 3.199068 10.339463 1.423841 1.407203 5.726719 2.485147 3.385159 4.350265 0.000000 5.126349 11.044557 1.448406 2.327551 6.937382 3.746619 4.556436 4.631516 2.337870 0.000000 3.441914 10.875817 2.396451 2.410346 6.448473 1.447366 2.448084 3.603496 1.537996 3.552950 0.000000 4.126815 11.400648 2.335856 1.426001 6.628810 3.910132 4.372191 5.094844 2.256737 1.540611 3.583798 0.000000 2.773480 9.013316 2.432265 2.446708 4.188432 3.829778 4.703978 5.821245 1.538532 3.252799 2.530948 3.023477 0.000000 6.259201 12.334983 2.425572 3.235944 8.436360 3.867971 4.515644 3.967247 3.418545 1.519199 4.218789 2.570328 4.619338 0.000000 1.759708 9.057824 3.756411 3.044115 3.628090 4.591576 5.191883 6.710720 2.595178 4.424763 3.253820 3.784190 1.404017 5.784727 0.000000 4.039912 7.853496 2.735052 3.578893 3.684103 4.745784 5.810392 6.565762 2.536169 3.541175 3.500998 3.749362 1.397786 4.945467 2.387741 0.000000 2.682345 8.033026 4.858795 4.368608 2.345483 5.908187 6.546797 8.039766 3.871497 5.493547 4.515760 4.909108 2.439357 6.937178 1.389994 2.766336 0.000000 4.541620 6.631182 4.117157 4.766242 2.441755 6.035181 7.057331 7.921653 3.838527 4.806620 4.705283 4.886486 2.446118 6.249799 2.784014 1.390680 2.415939 0.000000 3.993162 6.744380 4.999360 5.077329 1.374934 6.522970 7.366038 8.570935 4.354326 5.648081 5.113184 5.370374 2.816631 7.132749 2.406301 2.396722 1.392619 1.393139 0.000000 5.772433 12.593695 3.041063 3.712245 8.728271 1.351935 2.213812 1.320136 3.281436 3.817564 2.526616 4.411490 4.678029 3.501467 5.662628 5.326004 6.939372 6.668823 7.370575 0.000000 5.912023 14.265301 4.534975 4.142435 9.847482 2.090169 1.321297 1.364247 4.321022 4.967174 3.482476 5.012904 5.760704 4.507733 6.399849 6.744933 7.764858 8.058781 8.500217 2.095805 0.000000 6.270717 4.522331 6.994747 7.408533 1.384952 8.669438 9.611006 10.659811 6.581699 7.644507 7.256626 7.566362 5.077968 9.109212 4.773007 4.260130 3.598796 2.882916 2.388785 9.396055 10.711537 0.000000 6.692949 4.021022 7.123826 7.788514 2.420853 8.595679 9.612479 10.542099 6.768028 7.982316 7.201387 8.082911 5.352535 9.369658 5.190736 4.471071 4.171631 3.227994 3.022160 9.248275 10.675389 1.393592 0.000000 7.347371 4.022037 7.905734 8.341096 2.376945 9.818269 10.767457 11.754988 7.607758 8.380957 8.432592 8.307888 6.122071 9.847809 5.857527 5.220010 4.673412 3.839048 3.470301 10.495518 11.841576 1.390206 2.420754 0.000000 8.067896 2.727124 8.132406 9.011300 3.682322 9.691523 10.775903 11.543063 7.930862 8.987982 8.341493 9.232112 6.576355 10.323740 6.536325 5.560456 5.552057 4.351408 4.350245 10.231207 11.780820 2.407031 1.391224 2.793459 0.000000 8.622113 2.727105 8.832735 9.498918 3.655450 10.797225 11.823838 12.667628 8.664936 9.351108 9.431130 9.436024 7.222398 10.767208 7.081833 6.185392 5.941565 4.828288 4.676693 11.378378 12.853643 2.407055 2.794894 1.393201 2.424536 0.000000 8.925227 1.758161 8.921994 9.786662 4.147426 10.727282 11.815053 12.557665 8.795220 9.615705 9.377782 9.842598 7.405665 10.975084 7.359200 6.318173 6.294678 5.026484 5.016843 11.245209 12.813244 2.764176 2.404245 2.403470 1.393190 1.391344 0.000000 5.692768 10.458293 2.066009 3.190478 6.690166 4.729624 5.620051 5.608521 3.048214 1.094556 4.372372 2.186987 3.537804 2.165035 4.727300 3.432008 5.582619 4.529440 5.496090 4.739238 6.034264 7.275031 7.673893 7.867457 8.589055 8.769938 9.089196 0.000000 4.081952 10.223604 2.632325 3.330427 6.275432 2.081220 3.253703 3.987926 2.140858 4.011943 1.091082 4.335140 2.728417 4.694863 3.556201 3.326116 4.616860 4.446801 4.985701 2.768802 4.127468 6.908275 6.663543 8.124697 7.707635 9.007320 8.809876 4.667232 0.000000 2.737716 11.075527 3.340872 2.704851 6.335787 2.056959 2.523688 4.218886 2.165892 4.371652 1.086927 4.063974 2.770167 5.104386 2.995242 3.936435 4.233346 4.957944 5.070248 3.339711 3.768905 7.258285 7.233396 8.485287 8.449286 9.548395 9.519724 5.190940 1.776357 0.000000 4.707788 12.441618 3.223633 2.042825 7.585083 4.336898 4.520404 5.184440 3.172724 2.213482 4.299045 1.089385 4.053596 2.661285 4.672362 4.836534 5.809010 5.946936 6.361715 4.763728 4.995955 8.569557 9.136784 9.267288 10.297172 10.419311 10.878543 2.865037 5.156066 4.707609 0.000000 4.009875 10.782554 2.911788 2.080822 5.909261 4.778191 5.278590 6.139573 2.712696 2.196548 4.182978 1.096461 2.895884 3.446587 3.463303 3.465691 4.364525 4.371131 4.750729 5.368523 6.031600 6.873307 7.540272 7.506813 8.695937 8.672823 9.197817 2.362946 4.842689 4.547917 1.787770 0.000000 6.898730 12.909879 3.373666 3.869415 9.004756 4.857463 5.349831 4.803419 4.288157 2.155286 5.212278 2.901038 5.379136 1.093999 6.467796 5.669999 7.569078 6.894669 7.751853 4.510001 5.270519 9.692868 10.064415 10.320746 11.007585 11.249987 11.558211 2.482455 5.745951 6.031550 2.675181 3.639248 0.000000 6.045265 12.990459 2.718790 3.035733 8.840676 3.221833 3.640138 3.086716 3.390795 2.160352 3.878927 2.763201 4.799437 1.091947 5.853678 5.376756 7.120881 6.733303 7.496537 2.861690 3.506015 9.601973 9.821910 10.439100 10.841142 11.410694 11.583751 3.071520 4.494206 4.683213 2.670696 3.809143 1.778633 0.000000 6.962832 12.205818 2.655962 4.047495 8.770690 4.121454 4.942291 3.962989 3.899096 2.159549 4.521881 3.504656 5.047644 1.092007 6.331710 5.157375 7.431082 6.451298 7.479099 3.447308 4.797650 9.302875 9.435340 10.041768 10.282901 10.850107 10.950182 2.527024 4.770081 5.519542 3.732730 4.302215 1.771762 1.771325 0.000000 4.901001 8.052042 2.303456 3.803460 4.574096 4.668656 5.856837 6.228055 2.686456 3.124095 3.634274 3.773518 2.130386 4.393877 3.365080 1.081949 3.848267 2.141644 3.378063 4.974238 6.617916 4.938931 5.022534 5.795028 5.932739 6.607076 6.654670 2.885025 3.346692 4.321810 4.841108 3.657083 5.139111 4.947770 4.417801 0.000000 2.799639 8.346207 5.840964 5.076097 2.542472 6.632267 7.118975 8.793157 4.747825 6.425689 5.271501 5.678901 3.420118 7.849279 2.154571 3.847836 1.081530 3.391394 2.142673 7.754515 8.387816 3.874779 4.525236 4.878962 5.903501 6.180551 6.599453 6.553161 5.433621 4.805157 6.483434 5.100197 8.447566 7.967351 8.404593 4.929777 0.000000 5.623307 5.782507 4.708582 5.662904 2.718029 6.819743 7.925040 8.586344 4.688229 5.344950 5.547493 5.630085 3.420964 6.730793 3.865775 2.152084 3.399512 1.081795 2.155871 7.307441 8.852307 2.630434 2.870135 3.371163 3.733355 4.138042 4.276273 4.888520 5.166976 5.899870 6.687041 5.097737 7.335220 7.328696 6.802716 2.472625 4.287872 0.000000 6.217716 11.982251 2.784235 4.099333 8.541023 2.135381 3.238178 2.148955 3.397531 3.672564 2.851669 4.594858 4.649693 3.386190 5.801090 5.015637 6.978645 6.337681 7.205772 1.077818 3.153703 9.069258 8.850577 10.127206 9.731937 10.913529 10.720382 4.416223 2.753961 3.829684 5.082141 5.472637 4.437296 3.053762 3.036399 4.480576 7.882378 6.841011 0.000000 6.555172 15.306987 5.532369 4.910910 10.758330 3.130712 2.099596 2.154707 5.272636 5.824560 4.469358 5.741237 6.699281 5.251951 7.236140 7.745453 8.607027 9.047827 9.423297 3.136901 1.079230 11.674267 11.669294 12.803560 12.800063 13.848414 13.834320 6.903076 5.156445 4.614680 5.556141 6.763523 5.879610 4.186861 5.594284 7.652335 9.158920 9.870034 4.166504 0.000000 6.116302 4.881381 6.660194 7.301260 2.661650 7.842098 8.840546 9.808107 6.213272 7.660329 6.453068 7.762525 4.865928 9.003012 4.696312 4.133136 3.817008 3.097505 2.886763 8.526103 9.911773 2.148380 1.083013 3.397664 2.154373 3.877822 3.391639 7.488255 5.861177 6.433950 8.823311 7.337511 9.780458 9.356987 9.061355 4.720500 4.205633 2.998390 8.170183 10.897080 0.000000 7.316564 4.887795 8.064117 8.302737 2.581986 10.058232 10.936977 11.994248 7.735363 8.372459 8.692367 8.163829 6.260576 9.857536 5.914630 5.462733 4.726078 4.143985 3.662926 10.774991 12.021051 2.138995 3.394015 1.082780 3.876044 2.160924 3.393663 7.828789 8.512033 8.721512 9.052788 7.268397 10.235230 10.465157 10.142554 6.081653 4.846174 3.804977 10.462773 12.947714 4.279279 0.000000 8.588398 2.861058 8.481581 9.492950 4.568377 9.869579 10.984367 11.654127 8.320599 9.448312 8.567003 9.793598 7.059314 10.711459 7.093761 6.055284 6.213688 4.985129 5.086329 10.344602 11.946789 3.392749 2.153198 3.875705 1.082300 3.401682 2.150105 9.096948 7.825645 8.692357 10.874804 9.352098 11.457967 11.193817 10.586427 6.337017 6.589848 4.382634 9.803587 12.974048 2.491798 4.958318 0.000000 9.491896 2.862617 9.637536 10.296462 4.529179 11.722652 12.747054 13.560834 9.524946 10.048092 10.373060 10.127652 8.096853 11.453300 7.964437 7.043141 6.819896 5.706291 5.573476 12.279545 13.762260 3.392126 3.877082 2.155201 3.402252 1.082229 2.148893 9.392528 9.981202 10.512378 11.074704 9.310092 11.862348 12.149915 11.539951 7.420244 7.024296 4.980713 11.797670 14.753459 4.960024 2.501745 4.290346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753034 0.0624447 0.0596190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.97D-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= 716 715 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94172818731 -2044.94172819 1 2.038244946522e+03 -1.015642794306e+04 3.398864645298e+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 4.6150 268.66 0.0227 0.000 99 107 0.10147 102 107 -0.10489 105 106 0.66620 -2044.77213101 2 Singlet-A 4.9211 251.94 0.2759 0.000 103 106 -0.12513 105 107 0.65205 105 108 0.12140 3 Singlet-A 4.9573 250.11 0.0449 0.000 99 107 0.15473 102 106 -0.13223 102 107 0.15054 102 109 -0.12607 103 107 -0.13318 103 109 0.10048 104 106 0.12573 105 107 -0.19485 105 108 0.54648 4 Singlet-A 5.2363 236.78 0.0452 0.000 102 106 -0.27412 103 106 -0.33145 104 106 0.40318 105 107 -0.10138 105 108 -0.32136 105 109 0.11212 5 Singlet-A 5.3374 232.29 0.0064 0.000 102 106 -0.10700 102 107 0.12716 103 106 0.15053 103 107 0.21014 104 106 -0.11605 104 107 -0.19550 105 109 0.57723 6 Singlet-A 5.4643 226.90 0.0160 0.000 102 106 0.24008 103 106 0.32668 103 107 0.11811 103 108 -0.16583 104 106 0.48534 7 Singlet-A 5.4779 226.34 0.1302 0.000 99 107 0.12527 102 106 0.16190 102 107 -0.18320 102 108 -0.15622 103 106 -0.30808 103 107 0.22740 103 108 -0.23583 104 106 -0.12228 104 107 -0.13112 104 108 0.32257 105 106 -0.13154 105 108 0.12461 8 Singlet-A 5.5064 225.16 0.0384 0.000 99 107 -0.10794 102 106 0.43127 102 107 0.24277 102 108 0.18862 103 106 -0.29114 103 108 0.13614 104 107 -0.19962 104 108 -0.16496 9 Singlet-A 5.5969 221.52 0.0244 0.000 102 106 0.15973 103 107 0.23661 103 109 -0.10181 104 107 0.57125 104 109 -0.16485 105 109 0.12449 10 Singlet-A 5.6683 218.73 0.0019 0.000 105 110 0.63023 105 111 0.16607 105 112 -0.16242 PT61410.800S Mon Jul 19 10:33:44 2021 GINC-CIBELES2-329 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF154 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9417282 RMSD=5.741e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6549975992 1.3294270242 2.798294769 0 -7.5579529813 0.0293315486 -2.367220737 0 2.653413373 -0.9685494488 -1.0518600483 0 3.4612216035 0.4858653912 0.4713867475 0 -2.7665633556 1.9398000226 0.5079398561 0 3.8628821583 -2.2477860058 1.2002406437 0 4.8355168261 -1.9549514103 2.1030710748 0 5.6043851036 -3.4113443233 0.5476814615 0 2.4319655206 -0.4490780559 0.2552106358 0 3.4717030808 -0.0343803462 -1.7972534841 0 2.564920579 -1.6097350392 1.2555250769 0 3.6810252152 1.1127691052 -0.7904202296 0 1.0356269219 0.1904423606 0.3465026399 0 4.7536286247 -0.719286826 -2.239447831 0 0.6132450526 0.9884763855 1.4216765478 0 0.111722355 -0.0297657438 -0.6790292763 0 -0.6600889661 1.5445152472 1.4607277343 0 -1.1672895043 0.5160767288 -0.665730176 0 -1.5487094893 1.3084552061 0.4147748983 0 4.3458267052 -3.1144573394 0.2818871003 0 5.8541600331 -2.6761522881 1.6694095474 0 -3.8543527287 1.4480279081 -0.1941755524 0 -4.3050624194 0.1427986994 -0.0061946 0 -4.5347036013 2.3225416834 -1.0338301033 0 -5.4423970198 -0.2951450327 -0.6771481223 0 -5.6787637982 1.8899094109 -1.7008865203 0 -6.12016896 0.5828748518 -1.5201685365 0 2.8925866798 0.3028583894 -2.6626705501 0 1.7915572772 -2.3428552763 1.0212111441 0 2.4192596763 -1.2456671535 2.2692547399 0 4.6940424393 1.5134579016 -0.7924724316 0 2.9610589818 1.9249994382 -0.9458461761 0 5.3419850049 -0.0446150248 -2.8683271653 0 5.3527966834 -1.0086262767 -1.3736367965 0 4.5278584822 -1.6174507064 -2.8180753744 0 0.420556191 -0.6433065003 -1.5149740587 0 -0.9707271306 2.1597548192 2.2942092923 0 -1.8514295859 0.3318576021 -1.4832237482 0 3.7544561788 -3.4748877123 -0.5439830221 0 6.8047565406 -2.6791202564 2.180384849 0 -3.7677409731 -0.521740478 0.6590802685 0 -4.166482867 3.3335941657 -1.1546522762 0 -5.8060650041 -1.30538406 -0.5410010907 0 -6.2196077794 2.5598044342 -2.3565909532 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/CONF154 #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 CONF154 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 2674.4287072298 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 -0.0520841721 0.000000 10.641957 0.000000 4.593607 10.343981 0.000000 3.064073 11.388078 2.255694 0.000000 5.016820 5.905409 6.345677 6.395355 0.000000 4.497220 12.179800 2.858534 2.857518 7.871766 0.000000 4.624519 13.323625 3.960828 3.241708 8.689370 1.358997 0.000000 6.567940 13.913377 4.151387 4.448282 9.935246 2.193749 2.265276 0.000000 3.199068 10.339463 1.423841 1.407203 5.726719 2.485147 3.385159 4.350265 0.000000 5.126349 11.044557 1.448406 2.327551 6.937382 3.746619 4.556436 4.631516 2.337870 0.000000 3.441914 10.875817 2.396451 2.410346 6.448473 1.447366 2.448084 3.603496 1.537996 3.552950 0.000000 4.126815 11.400648 2.335856 1.426001 6.628810 3.910132 4.372191 5.094844 2.256737 1.540611 3.583798 0.000000 2.773480 9.013316 2.432265 2.446708 4.188432 3.829778 4.703978 5.821245 1.538532 3.252799 2.530948 3.023477 0.000000 6.259201 12.334983 2.425572 3.235944 8.436360 3.867971 4.515644 3.967247 3.418545 1.519199 4.218789 2.570328 4.619338 0.000000 1.759708 9.057824 3.756411 3.044115 3.628090 4.591576 5.191883 6.710720 2.595178 4.424763 3.253820 3.784190 1.404017 5.784727 0.000000 4.039912 7.853496 2.735052 3.578893 3.684103 4.745784 5.810392 6.565762 2.536169 3.541175 3.500998 3.749362 1.397786 4.945467 2.387741 0.000000 2.682345 8.033026 4.858795 4.368608 2.345483 5.908187 6.546797 8.039766 3.871497 5.493547 4.515760 4.909108 2.439357 6.937178 1.389994 2.766336 0.000000 4.541620 6.631182 4.117157 4.766242 2.441755 6.035181 7.057331 7.921653 3.838527 4.806620 4.705283 4.886486 2.446118 6.249799 2.784014 1.390680 2.415939 0.000000 3.993162 6.744380 4.999360 5.077329 1.374934 6.522970 7.366038 8.570935 4.354326 5.648081 5.113184 5.370374 2.816631 7.132749 2.406301 2.396722 1.392619 1.393139 0.000000 5.772433 12.593695 3.041063 3.712245 8.728271 1.351935 2.213812 1.320136 3.281436 3.817564 2.526616 4.411490 4.678029 3.501467 5.662628 5.326004 6.939372 6.668823 7.370575 0.000000 5.912023 14.265301 4.534975 4.142435 9.847482 2.090169 1.321297 1.364247 4.321022 4.967174 3.482476 5.012904 5.760704 4.507733 6.399849 6.744933 7.764858 8.058781 8.500217 2.095805 0.000000 6.270717 4.522331 6.994747 7.408533 1.384952 8.669438 9.611006 10.659811 6.581699 7.644507 7.256626 7.566362 5.077968 9.109212 4.773007 4.260130 3.598796 2.882916 2.388785 9.396055 10.711537 0.000000 6.692949 4.021022 7.123826 7.788514 2.420853 8.595679 9.612479 10.542099 6.768028 7.982316 7.201387 8.082911 5.352535 9.369658 5.190736 4.471071 4.171631 3.227994 3.022160 9.248275 10.675389 1.393592 0.000000 7.347371 4.022037 7.905734 8.341096 2.376945 9.818269 10.767457 11.754988 7.607758 8.380957 8.432592 8.307888 6.122071 9.847809 5.857527 5.220010 4.673412 3.839048 3.470301 10.495518 11.841576 1.390206 2.420754 0.000000 8.067896 2.727124 8.132406 9.011300 3.682322 9.691523 10.775903 11.543063 7.930862 8.987982 8.341493 9.232112 6.576355 10.323740 6.536325 5.560456 5.552057 4.351408 4.350245 10.231207 11.780820 2.407031 1.391224 2.793459 0.000000 8.622113 2.727105 8.832735 9.498918 3.655450 10.797225 11.823838 12.667628 8.664936 9.351108 9.431130 9.436024 7.222398 10.767208 7.081833 6.185392 5.941565 4.828288 4.676693 11.378378 12.853643 2.407055 2.794894 1.393201 2.424536 0.000000 8.925227 1.758161 8.921994 9.786662 4.147426 10.727282 11.815053 12.557665 8.795220 9.615705 9.377782 9.842598 7.405665 10.975084 7.359200 6.318173 6.294678 5.026484 5.016843 11.245209 12.813244 2.764176 2.404245 2.403470 1.393190 1.391344 0.000000 5.692768 10.458293 2.066009 3.190478 6.690166 4.729624 5.620051 5.608521 3.048214 1.094556 4.372372 2.186987 3.537804 2.165035 4.727300 3.432008 5.582619 4.529440 5.496090 4.739238 6.034264 7.275031 7.673893 7.867457 8.589055 8.769938 9.089196 0.000000 4.081952 10.223604 2.632325 3.330427 6.275432 2.081220 3.253703 3.987926 2.140858 4.011943 1.091082 4.335140 2.728417 4.694863 3.556201 3.326116 4.616860 4.446801 4.985701 2.768802 4.127468 6.908275 6.663543 8.124697 7.707635 9.007320 8.809876 4.667232 0.000000 2.737716 11.075527 3.340872 2.704851 6.335787 2.056959 2.523688 4.218886 2.165892 4.371652 1.086927 4.063974 2.770167 5.104386 2.995242 3.936435 4.233346 4.957944 5.070248 3.339711 3.768905 7.258285 7.233396 8.485287 8.449286 9.548395 9.519724 5.190940 1.776357 0.000000 4.707788 12.441618 3.223633 2.042825 7.585083 4.336898 4.520404 5.184440 3.172724 2.213482 4.299045 1.089385 4.053596 2.661285 4.672362 4.836534 5.809010 5.946936 6.361715 4.763728 4.995955 8.569557 9.136784 9.267288 10.297172 10.419311 10.878543 2.865037 5.156066 4.707609 0.000000 4.009875 10.782554 2.911788 2.080822 5.909261 4.778191 5.278590 6.139573 2.712696 2.196548 4.182978 1.096461 2.895884 3.446587 3.463303 3.465691 4.364525 4.371131 4.750729 5.368523 6.031600 6.873307 7.540272 7.506813 8.695937 8.672823 9.197817 2.362946 4.842689 4.547917 1.787770 0.000000 6.898730 12.909879 3.373666 3.869415 9.004756 4.857463 5.349831 4.803419 4.288157 2.155286 5.212278 2.901038 5.379136 1.093999 6.467796 5.669999 7.569078 6.894669 7.751853 4.510001 5.270519 9.692868 10.064415 10.320746 11.007585 11.249987 11.558211 2.482455 5.745951 6.031550 2.675181 3.639248 0.000000 6.045265 12.990459 2.718790 3.035733 8.840676 3.221833 3.640138 3.086716 3.390795 2.160352 3.878927 2.763201 4.799437 1.091947 5.853678 5.376756 7.120881 6.733303 7.496537 2.861690 3.506015 9.601973 9.821910 10.439100 10.841142 11.410694 11.583751 3.071520 4.494206 4.683213 2.670696 3.809143 1.778633 0.000000 6.962832 12.205818 2.655962 4.047495 8.770690 4.121454 4.942291 3.962989 3.899096 2.159549 4.521881 3.504656 5.047644 1.092007 6.331710 5.157375 7.431082 6.451298 7.479099 3.447308 4.797650 9.302875 9.435340 10.041768 10.282901 10.850107 10.950182 2.527024 4.770081 5.519542 3.732730 4.302215 1.771762 1.771325 0.000000 4.901001 8.052042 2.303456 3.803460 4.574096 4.668656 5.856837 6.228055 2.686456 3.124095 3.634274 3.773518 2.130386 4.393877 3.365080 1.081949 3.848267 2.141644 3.378063 4.974238 6.617916 4.938931 5.022534 5.795028 5.932739 6.607076 6.654670 2.885025 3.346692 4.321810 4.841108 3.657083 5.139111 4.947770 4.417801 0.000000 2.799639 8.346207 5.840964 5.076097 2.542472 6.632267 7.118975 8.793157 4.747825 6.425689 5.271501 5.678901 3.420118 7.849279 2.154571 3.847836 1.081530 3.391394 2.142673 7.754515 8.387816 3.874779 4.525236 4.878962 5.903501 6.180551 6.599453 6.553161 5.433621 4.805157 6.483434 5.100197 8.447566 7.967351 8.404593 4.929777 0.000000 5.623307 5.782507 4.708582 5.662904 2.718029 6.819743 7.925040 8.586344 4.688229 5.344950 5.547493 5.630085 3.420964 6.730793 3.865775 2.152084 3.399512 1.081795 2.155871 7.307441 8.852307 2.630434 2.870135 3.371163 3.733355 4.138042 4.276273 4.888520 5.166976 5.899870 6.687041 5.097737 7.335220 7.328696 6.802716 2.472625 4.287872 0.000000 6.217716 11.982251 2.784235 4.099333 8.541023 2.135381 3.238178 2.148955 3.397531 3.672564 2.851669 4.594858 4.649693 3.386190 5.801090 5.015637 6.978645 6.337681 7.205772 1.077818 3.153703 9.069258 8.850577 10.127206 9.731937 10.913529 10.720382 4.416223 2.753961 3.829684 5.082141 5.472637 4.437296 3.053762 3.036399 4.480576 7.882378 6.841011 0.000000 6.555172 15.306987 5.532369 4.910910 10.758330 3.130712 2.099596 2.154707 5.272636 5.824560 4.469358 5.741237 6.699281 5.251951 7.236140 7.745453 8.607027 9.047827 9.423297 3.136901 1.079230 11.674267 11.669294 12.803560 12.800063 13.848414 13.834320 6.903076 5.156445 4.614680 5.556141 6.763523 5.879610 4.186861 5.594284 7.652335 9.158920 9.870034 4.166504 0.000000 6.116302 4.881381 6.660194 7.301260 2.661650 7.842098 8.840546 9.808107 6.213272 7.660329 6.453068 7.762525 4.865928 9.003012 4.696312 4.133136 3.817008 3.097505 2.886763 8.526103 9.911773 2.148380 1.083013 3.397664 2.154373 3.877822 3.391639 7.488255 5.861177 6.433950 8.823311 7.337511 9.780458 9.356987 9.061355 4.720500 4.205633 2.998390 8.170183 10.897080 0.000000 7.316564 4.887795 8.064117 8.302737 2.581986 10.058232 10.936977 11.994248 7.735363 8.372459 8.692367 8.163829 6.260576 9.857536 5.914630 5.462733 4.726078 4.143985 3.662926 10.774991 12.021051 2.138995 3.394015 1.082780 3.876044 2.160924 3.393663 7.828789 8.512033 8.721512 9.052788 7.268397 10.235230 10.465157 10.142554 6.081653 4.846174 3.804977 10.462773 12.947714 4.279279 0.000000 8.588398 2.861058 8.481581 9.492950 4.568377 9.869579 10.984367 11.654127 8.320599 9.448312 8.567003 9.793598 7.059314 10.711459 7.093761 6.055284 6.213688 4.985129 5.086329 10.344602 11.946789 3.392749 2.153198 3.875705 1.082300 3.401682 2.150105 9.096948 7.825645 8.692357 10.874804 9.352098 11.457967 11.193817 10.586427 6.337017 6.589848 4.382634 9.803587 12.974048 2.491798 4.958318 0.000000 9.491896 2.862617 9.637536 10.296462 4.529179 11.722652 12.747054 13.560834 9.524946 10.048092 10.373060 10.127652 8.096853 11.453300 7.964437 7.043141 6.819896 5.706291 5.573476 12.279545 13.762260 3.392126 3.877082 2.155201 3.402252 1.082229 2.148893 9.392528 9.981202 10.512378 11.074704 9.310092 11.862348 12.149915 11.539951 7.420244 7.024296 4.980713 11.797670 14.753459 4.960024 2.501745 4.290346 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753034 0.0624447 0.0596190 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= 1.15D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.69D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1328 1328 1328 1328 1328 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94649193293 -2045.03166218876 -0.085170255828 -2045.03141380039 0.000248388369 -2045.03227537838 -0.000861577989 -2045.03231274287 -0.000037364488 -2045.03232630501 -0.000013562145 -2045.03232790673 -0.000001601720 -2045.03232798162 -0.000000074884 -2045.03232799498 -0.000000013361 -2045.03232799581 -0.000000000832 -2045.03232799589 -0.000000000075 -2045.03232799595 -0.000000000061 -2045.03232799584 0.000000000103 -2045.03232800 13 2.037823541801e+03 -1.015658371175e+04 3.399351218891e+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. PT59596.900S Mon Jul 19 11:35:49 2021 GINC-CIBELES2-329 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF154 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.032328 RMSD=2.134e-09 Dipole=-1.0618931,0.7420025,-1.1419855 Quadrupole=-11.6845771,5.6951722,5.9894049,9.9630745,-9.62645,-3.7040886 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6549975992 1.3294270242 2.798294769 0 -7.5579529813 0.0293315486 -2.367220737 0 2.653413373 -0.9685494488 -1.0518600483 0 3.4612216035 0.4858653912 0.4713867475 0 -2.7665633556 1.9398000226 0.5079398561 0 3.8628821583 -2.2477860058 1.2002406437 0 4.8355168261 -1.9549514103 2.1030710748 0 5.6043851036 -3.4113443233 0.5476814615 0 2.4319655206 -0.4490780559 0.2552106358 0 3.4717030808 -0.0343803462 -1.7972534841 0 2.564920579 -1.6097350392 1.2555250769 0 3.6810252152 1.1127691052 -0.7904202296 0 1.0356269219 0.1904423606 0.3465026399 0 4.7536286247 -0.719286826 -2.239447831 0 0.6132450526 0.9884763855 1.4216765478 0 0.111722355 -0.0297657438 -0.6790292763 0 -0.6600889661 1.5445152472 1.4607277343 0 -1.1672895043 0.5160767288 -0.665730176 0 -1.5487094893 1.3084552061 0.4147748983 0 4.3458267052 -3.1144573394 0.2818871003 0 5.8541600331 -2.6761522881 1.6694095474 0 -3.8543527287 1.4480279081 -0.1941755524 0 -4.3050624194 0.1427986994 -0.0061946 0 -4.5347036013 2.3225416834 -1.0338301033 0 -5.4423970198 -0.2951450327 -0.6771481223 0 -5.6787637982 1.8899094109 -1.7008865203 0 -6.12016896 0.5828748518 -1.5201685365 0 2.8925866798 0.3028583894 -2.6626705501 0 1.7915572772 -2.3428552763 1.0212111441 0 2.4192596763 -1.2456671535 2.2692547399 0 4.6940424393 1.5134579016 -0.7924724316 0 2.9610589818 1.9249994382 -0.9458461761 0 5.3419850049 -0.0446150248 -2.8683271653 0 5.3527966834 -1.0086262767 -1.3736367965 0 4.5278584822 -1.6174507064 -2.8180753744 0 0.420556191 -0.6433065003 -1.5149740587 0 -0.9707271306 2.1597548192 2.2942092923 0 -1.8514295859 0.3318576021 -1.4832237482 0 3.7544561788 -3.4748877123 -0.5439830221 0 6.8047565406 -2.6791202564 2.180384849 0 -3.7677409731 -0.521740478 0.6590802685 0 -4.166482867 3.3335941657 -1.1546522762 0 -5.8060650041 -1.30538406 -0.5410010907 0 -6.2196077794 2.5598044342 -2.3565909532