Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization difenoconazole_RS CONF118 gas EM64L-G16RevC.01 24-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 scf=xqc 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-2568653/Gau-21943.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568653/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF118/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq scf=xqc 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=2,8=3,13=1,38=5/2,8 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=2,8=3,13=1,38=5/2,8 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 CONF118 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 1.733 1.7265 1.3966 1.4221 1.3928 1.4081 1.3565 1.3681 1.3357 1.436 1.3422 1.31 1.307 1.3503 1.5345 1.5275 1.5361 1.5141 1.0955 1.0897 1.0895 1.0905 1.0963 1.3947 1.3904 1.0907 1.0909 1.0895 1.3835 1.3844 1.0808 1.3883 1.0814 1.3873 1.0813 1.0795 1.0787 1.3846 1.3877 1.3863 1.0818 1.3844 1.0824 1.3852 1.081 1.3871 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 26 108.9852 105.5107 119.4903 121.7595 109.6135 128.4567 102.6202 102.5053 105.7815 109.3941 110.159 107.5975 112.2759 111.4301 102.975 109.5298 109.3679 114.0373 110.7437 109.9204 112.4457 108.505 108.7962 109.2498 109.3165 108.4455 103.2641 108.6411 111.2633 113.3942 111.6726 108.522 123.6473 119.5776 116.6854 110.4752 111.0438 111.0023 108.2072 107.8361 108.159 121.7885 116.2922 121.9073 122.7051 118.6584 118.6278 119.7392 120.4638 119.7954 119.0424 119.59 121.3605 115.9573 124.1217 119.8998 110.2692 123.0553 126.6754 114.9879 121.7538 123.2561 118.7859 120.6745 120.4974 119.8227 119.8519 120.3243 119.7607 120.2155 120.0227 119.6055 120.1596 120.234 119.6409 120.1509 120.2072 119.725 119.6045 120.6703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -24.5558 -140.1862 97.0033 3.1687 124.8535 -114.6234 37.2466 154.0962 -82.9377 -34.1518 -154.8186 85.7737 166.145 -15.5371 113.2009 -69.1504 -176.2027 -0.5693 83.2005 -155.8405 -38.0421 -91.5445 29.4144 147.2129 0.6697 -179.4596 175.9276 -4.2017 0.307 -179.1631 -0.4421 179.693 0.0781 179.5393 -71.4832 167.9861 49.4614 174.0515 53.5208 -65.0038 50.5675 -69.9632 171.5122 -165.1016 18.4597 -47.4904 136.0708 73.2908 -103.1479 18.7897 136.1636 -100.8547 -99.7909 17.5831 140.5648 135.6089 -107.0172 15.9645 175.7522 -64.1805 56.1771 -69.473 50.5943 170.9519 55.5659 175.6332 -64.0092 0.47 -178.2213 177.0037 -1.6876 177.9532 -0.9522 1.271 -177.6345 -177.8162 1.728 0.9431 -179.5127 -0.1045 -179.1478 178.8013 -0.242 178.6939 0.3002 -0.8534 -179.247 -178.963 -0.7078 0.0627 178.318 177.3186 -2.2908 -0.3344 -179.9438 -177.6691 1.9445 -0.0606 179.553 0.5988 -179.7618 -179.7937 -0.1543 0.1868 179.8412 -179.4276 0.2268 179.6906 -0.4759 0.0515 179.885 179.9157 0.082 0.2615 -179.5722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2757.5361197094 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= 1.48D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.53D-07 NBFU= 709 Berny optimization. local minimum Step number 102 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00116 0.00243 0.00441 0.00574 0.00868 0.01316 0.01556 0.01701 0.01842 0.02023 0.02142 0.02222 0.02258 0.02263 0.02272 0.02281 0.02282 0.02286 0.02296 0.02320 0.02376 0.02473 0.02541 0.02631 0.02662 0.02849 0.03608 0.03827 0.04188 0.04488 0.04914 0.05054 0.05408 0.05619 0.05710 0.05771 0.05926 0.06748 0.07659 0.08067 0.09213 0.09534 0.10420 0.11120 0.12462 0.12848 0.13595 0.14085 0.14452 0.14934 0.15294 0.15687 0.15916 0.15947 0.15979 0.16016 0.16021 0.16058 0.16194 0.16353 0.18128 0.20427 0.20651 0.21319 0.22244 0.22314 0.22799 0.23293 0.23495 0.23809 0.24186 0.24619 0.25330 0.25767 0.26103 0.27055 0.27501 0.29288 0.30880 0.31170 0.32333 0.32795 0.33489 0.33987 0.34264 0.34722 0.34724 0.34763 0.34856 0.34869 0.34990 0.35193 0.35714 0.35768 0.35837 0.35868 0.35914 0.35965 0.36115 0.36395 0.36637 0.38535 0.39202 0.39716 0.40304 0.42593 0.42855 0.43659 0.43745 0.44599 0.46022 0.46510 0.47005 0.47658 0.48088 0.48395 0.49122 0.50100 0.51802 0.52388 0.54538 0.55795 0.60021 0.61813 0.74607 -2.73505900e-10 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 3.33307 3.32803 2.66202 2.71766 2.69193 2.70917 2.60448 2.61870 2.56846 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90054 2.85999 2.07507 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03920 2.03939 2.63609 2.63263 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04532 1.85167 1.89374 2.06683 2.12205 1.90937 2.23395 1.79019 1.79134 1.84618 1.90085 1.94079 1.87142 1.96857 1.93219 1.77524 1.90941 1.89957 2.02173 1.91825 1.93100 1.97261 1.88872 1.91070 1.88321 1.89048 1.91774 1.82350 1.89735 1.91161 1.94807 1.96833 1.91193 2.16483 2.06238 2.04569 1.92301 1.92424 1.92894 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13222 2.05825 2.09191 2.08213 2.11135 2.08891 2.07683 2.11294 2.09262 2.05727 2.12054 2.10524 1.92699 2.14287 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09140 2.07968 2.11210 2.09065 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61533 -2.62186 1.52750 0.62868 2.77574 -1.39567 0.33206 2.35868 -1.79299 0.05860 -2.02332 2.17136 -2.13142 1.02721 0.45839 -2.73167 -2.97052 -0.01547 1.32208 -2.87660 -0.78675 -1.59567 0.48884 2.57869 0.01478 -3.12078 2.95452 -0.18104 0.01175 -3.12388 -0.00701 3.12825 -0.00330 3.13222 -1.47733 2.71818 0.64295 2.81574 0.72806 -1.34717 0.66168 -1.42600 2.78196 -2.93385 0.36597 -0.86318 2.43664 1.23376 -1.74961 -0.41314 1.63417 -2.48783 -2.48153 -0.43422 1.72696 1.59751 -2.63837 -0.47719 -3.10577 -1.00812 1.08816 -1.11286 0.98479 3.08106 1.08483 -3.10071 -1.00443 0.08591 -2.97867 3.07067 0.00609 2.98757 -0.11094 -0.00667 -3.10518 -3.05471 0.04415 0.01421 3.11306 -0.01301 -3.11184 3.08469 -0.01414 3.12397 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0.00007 0.00005 0.00005 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 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0.00005 0.00007 0.00007 0.00007 0.00009 0.00009 0.00010 0.00007 0.00007 0.00007 -0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.33307 3.32803 2.66203 2.71764 2.69193 2.70919 2.60448 2.61869 2.56846 2.74149 2.55663 2.49730 2.49537 2.57882 2.92516 2.90392 2.90053 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06627 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63263 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04532 1.85167 1.89373 2.06681 2.12206 1.90937 2.23395 1.79020 1.79135 1.84619 1.90085 1.94078 1.87143 1.96856 1.93219 1.77526 1.90941 1.89958 2.02173 1.91825 1.93097 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82350 1.89735 1.91160 1.94807 1.96833 1.91193 2.16483 2.06238 2.04569 1.92301 1.92425 1.92895 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13221 2.05826 2.09191 2.08213 2.11136 2.08891 2.07683 2.11294 2.09262 2.05728 2.12054 2.10524 1.92699 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10739 2.08271 2.12153 2.07895 2.09140 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61531 -2.62185 1.52752 0.62865 2.77571 -1.39572 0.33206 2.35868 -1.79299 0.05858 -2.02334 2.17134 -2.13142 1.02720 0.45842 -2.73165 -2.97050 -0.01548 1.32207 -2.87660 -0.78676 -1.59565 0.48887 2.57871 0.01479 -3.12079 2.95451 -0.18107 0.01176 -3.12388 -0.00701 3.12826 -0.00331 3.13223 -1.47734 2.71816 0.64294 2.81572 0.72803 -1.34719 0.66167 -1.42602 2.78194 -2.93386 0.36595 -0.86318 2.43662 1.23376 -1.74962 -0.41311 1.63420 -2.48779 -2.48152 -0.43421 1.72698 1.59755 -2.63832 -0.47713 -3.10569 -1.00805 1.08823 -1.11277 0.98488 3.08116 1.08490 -3.10064 -1.00436 0.08586 -2.97871 3.07063 0.00606 2.98760 -0.11093 -0.00665 -3.10518 -3.05469 0.04416 0.01422 3.11307 -0.01301 -3.11184 3.08471 -0.01412 3.12396 -0.03450 0.02456 -3.13391 -3.12522 0.03386 -0.02588 3.13320 3.09991 -0.04517 0.00891 -3.13617 -3.09808 0.04204 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00057 -0.00994 3.13267 -3.13488 0.00570 0.00191 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000202 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.261204e-10 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 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3858 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0928 108.5034 118.4204 121.5848 109.3988 127.9958 102.5703 102.6365 105.7786 108.9108 111.1988 107.2247 112.7909 110.7061 101.714 109.401 108.8375 115.8368 109.9075 110.6379 113.0223 108.2155 109.4748 107.9 108.3166 109.8783 104.4787 108.71 109.5272 111.6161 112.777 109.5455 124.0358 118.1656 117.2091 110.1804 110.2509 110.5202 108.8667 108.3418 108.6282 122.0662 116.1161 121.6812 122.167 117.9293 119.8579 119.2973 120.9717 119.686 118.9938 121.0627 119.8982 117.873 121.4982 120.6215 110.4087 122.7771 126.8132 114.9778 121.7425 123.2788 122.9523 116.2445 120.7443 119.3307 121.5547 119.1143 119.8286 119.157 121.0143 119.7857 119.7846 120.4279 119.3944 120.465 120.14 119.6136 119.4724 120.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2558 -150.2214 87.5196 36.0207 159.0382 -79.966 19.0257 135.1425 -102.731 3.3573 -115.9275 124.4099 -122.1215 58.855 26.2638 -156.513 -170.1981 -0.8863 75.7495 -164.8171 -45.0777 -91.4249 28.0085 147.7479 0.8468 -178.8077 169.2816 -10.3728 0.673 -178.9852 -0.4017 179.2354 -0.1892 179.4631 -84.6447 155.7403 36.8383 161.3299 41.7149 -77.1871 37.9115 -81.7035 159.3945 -168.0973 20.9684 -49.4563 139.6094 70.6892 -100.245 -23.6709 93.6313 -142.542 -142.1814 -24.8793 98.9475 91.5303 -151.1675 -27.3408 -177.9474 -57.7609 62.3469 -63.7624 56.4241 176.5318 62.1559 -177.6576 -57.5499 4.9222 -170.6652 175.9362 0.3488 171.1749 -6.3565 -0.3823 -177.9138 -175.0217 2.5295 0.8142 178.3654 -0.7455 -178.2952 176.7397 -0.8101 178.9902 -1.9773 1.407 -179.5605 -179.062 1.9411 -1.4831 179.52 177.6127 -2.5874 0.5107 -179.6894 -177.5075 2.4081 -0.2186 179.697 -0.383 -179.908 179.8122 0.2872 -0.1997 -179.9237 179.8863 0.1622 179.9088 -0.0327 -0.5693 179.4892 -179.6154 0.3262 0.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531231770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.586067 0.000000 4.515120 10.085503 0.000000 2.967409 11.055831 2.224494 0.000000 4.970312 5.853027 6.305755 6.380691 0.000000 4.231974 10.496426 2.978426 3.646687 6.116401 0.000000 5.496437 10.549383 3.137911 4.452820 6.820637 1.335745 0.000000 5.500206 9.745509 4.738143 5.637300 5.867194 2.173677 2.243575 0.000000 3.160352 10.194144 1.396566 1.392814 5.689956 2.469680 3.216386 4.360392 0.000000 4.977720 10.404732 1.422126 2.309716 6.860643 4.355776 4.534347 6.141632 2.294578 0.000000 3.449484 11.063822 2.393407 2.363686 6.382073 1.435951 2.421846 3.569735 1.534518 3.536223 0.000000 3.960039 10.782367 2.315809 1.408078 6.626277 4.667619 5.236816 6.564295 2.229693 1.536090 3.540959 0.000000 2.737632 8.884316 2.398725 2.426111 4.163360 2.891371 3.738625 4.141748 1.527470 3.166365 2.529959 2.980282 0.000000 6.168218 11.654566 2.398897 3.250419 8.353514 5.100073 5.037880 6.974410 3.407524 1.514131 4.255405 2.558699 4.556871 0.000000 1.732958 8.979269 3.707483 2.997594 3.602747 3.661825 4.746767 4.654883 2.576625 4.307279 3.258742 3.690874 1.394671 5.703116 0.000000 3.995592 7.690604 2.727086 3.589663 3.660261 3.343553 3.799834 4.034394 2.522532 3.506356 3.462095 3.784650 1.390440 4.897407 2.370694 0.000000 2.653531 7.983156 4.813728 4.331759 2.327180 4.616703 5.617130 5.067003 3.849147 5.380044 4.503438 4.837132 2.428766 6.846234 1.383507 2.751421 0.000000 4.496477 6.481795 4.102490 4.772590 2.423988 4.365324 4.831903 4.492646 3.818484 4.762242 4.656892 4.918438 2.435159 6.188408 2.766105 1.384396 2.402479 0.000000 3.959068 6.658265 4.971476 5.067225 1.356460 4.915276 5.654774 4.994983 4.335675 5.568012 5.083396 5.355860 2.809462 7.053730 2.397268 2.388676 1.388267 1.387279 0.000000 4.255183 10.011240 4.054161 4.534932 5.495309 1.342152 2.188416 1.306954 3.369921 5.410517 2.502108 5.590538 3.212546 6.321140 3.604717 3.504757 4.229312 4.141789 4.471021 0.000000 6.078124 10.087352 4.213890 5.523437 6.639231 2.065159 1.309980 1.350258 4.210201 5.621073 3.448671 6.313746 4.336973 6.233503 5.187302 4.137292 5.789915 4.855976 5.645624 2.072572 0.000000 6.230532 4.485713 6.900566 7.295273 1.368145 6.921722 7.421150 6.492939 6.524259 7.396010 7.299932 7.363712 5.030450 8.855909 4.740241 4.202568 3.580466 2.826224 2.353502 6.337037 7.143594 0.000000 7.204006 3.984577 7.741050 8.320807 2.369271 7.395140 7.774752 6.555618 7.407532 8.386761 7.999306 8.483812 5.951025 9.800169 5.722638 5.029467 4.581312 3.668421 3.361546 6.646495 7.268558 1.384630 0.000000 6.772676 3.983343 7.039789 7.484982 2.394730 7.609023 8.038001 7.430807 6.836359 7.289589 7.839055 7.290215 5.413374 8.721209 5.262330 4.518102 4.234721 3.258755 3.056832 7.227503 7.903193 1.387711 2.406913 0.000000 8.495329 2.696452 8.621663 9.393524 3.637880 8.461992 8.689554 7.547310 8.456223 9.196983 9.111883 9.424878 7.045944 10.559239 6.954312 5.981231 5.860697 4.649440 4.573441 7.771671 8.135639 2.397567 1.386321 2.778352 0.000000 8.129161 2.696412 7.990572 8.655792 3.652950 8.643416 8.919065 8.313436 7.954208 8.201331 8.965417 8.360137 6.592214 9.558490 6.576340 5.551379 5.590745 4.327376 4.350525 8.268795 8.700938 2.397847 2.777627 1.384431 2.408892 0.000000 8.894579 1.726456 8.725705 9.534876 4.126670 9.024804 9.213554 8.359397 8.691809 9.104422 9.541725 9.361032 7.316524 10.439490 7.313187 6.198267 6.274871 4.914867 4.963779 8.505330 8.801491 2.759257 2.395392 2.395836 1.385166 1.387069 0.000000 5.492226 9.613387 2.062997 3.159813 6.573914 4.968313 5.053215 6.503870 2.994342 1.095522 4.351464 2.179865 3.417138 2.150137 4.559194 3.379003 5.413167 4.460166 5.370029 5.892266 5.993273 6.932202 7.939291 6.658151 8.627601 7.457717 8.401729 0.000000 2.788294 11.474417 3.317001 2.560363 6.391358 2.059744 3.267080 3.909648 2.155145 4.290525 1.089661 3.926501 2.844161 5.055947 3.089511 3.991918 4.328811 5.023107 5.159193 2.669538 4.101303 7.456874 8.175730 8.084481 9.381578 9.296818 9.880667 5.120751 0.000000 4.295532 11.937290 2.568083 2.651404 7.434307 2.063267 2.590174 4.196423 2.155867 3.565688 1.089485 3.715638 3.462330 3.883863 4.270186 4.321571 5.555499 5.597547 6.119176 3.296103 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4.900496 4.328283 3.121130 7.107048 8.636485 4.277065 0.000000 9.306993 2.842302 9.390476 10.246245 4.510089 9.009046 9.163635 7.865403 9.238991 10.051001 9.779824 10.340018 7.859125 11.379474 7.785379 6.778750 6.703414 5.485399 5.441792 8.234003 8.477165 3.378755 2.143863 3.859310 1.080963 3.387887 2.143608 9.504917 10.052683 10.732391 11.388411 9.750315 11.950139 12.027920 11.323390 7.091854 6.976699 4.737643 8.165829 8.608463 2.475586 4.941689 0.000000 8.708566 2.840969 8.344152 9.021601 4.532342 9.313501 9.551275 9.138369 8.413261 8.385557 9.539755 8.563565 7.128650 9.685566 7.180498 6.098213 6.282037 4.998429 5.108625 9.056496 9.425558 3.379603 3.858610 2.142095 3.387424 1.080991 2.145063 7.548343 9.914824 10.394802 9.430446 7.722651 9.891328 10.535408 9.793729 6.361787 6.674376 4.361780 9.020837 9.747331 4.940354 2.468974 4.279024 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 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6.296209 1.450736 2.453053 3.597780 1.547935 3.591332 0.000000 4.256077 12.073355 2.306604 1.433632 7.207440 4.746170 5.314693 6.677917 2.319646 1.534898 3.514200 0.000000 2.772905 8.863113 2.431319 2.467091 4.184871 2.808712 3.480295 3.945833 1.536687 3.061747 2.537637 3.290691 0.000000 6.438443 12.263175 2.409290 3.645124 8.085426 5.500109 5.420902 7.283774 3.593496 1.513439 4.648212 2.582859 4.487535 0.000000 1.763786 8.710003 3.748849 3.055447 3.645017 3.445864 4.382980 4.181841 2.593450 4.229357 3.248236 4.082408 1.399181 5.719993 0.000000 4.044190 7.998643 2.747635 3.644040 3.667974 3.256840 3.411786 3.874511 2.520797 3.382656 3.433967 4.131352 1.400479 4.582132 2.389768 0.000000 2.685833 7.719765 4.864372 4.421283 2.369828 4.299552 5.075944 4.357140 3.866528 5.317924 4.450297 5.335464 2.438171 6.772157 1.392826 2.771702 0.000000 4.539019 6.904474 4.131055 4.848585 2.417081 4.146486 4.254578 4.061012 3.815496 4.662829 4.586550 5.370581 2.439578 5.829043 2.779339 1.386564 2.415418 0.000000 3.988614 6.734919 5.007003 5.154337 1.378230 4.578028 5.000232 4.275395 4.332524 5.492140 4.988767 5.875388 2.807156 6.814607 2.399979 2.394094 1.388328 1.392090 0.000000 3.889301 7.773712 4.258129 4.490017 5.095360 1.352905 2.213413 1.320487 3.404116 5.525286 2.520215 5.694282 3.162643 6.663810 3.306630 3.548090 3.806184 4.020077 4.112613 0.000000 5.708087 7.168737 4.384008 5.539732 5.659242 2.091787 1.321516 1.364647 4.184338 5.760425 3.481995 6.414670 4.040891 6.558297 4.695189 3.742572 5.050192 4.169074 4.790874 2.096276 0.000000 6.020198 4.528504 7.004368 7.425168 1.385754 5.999787 6.140574 4.797726 6.448027 7.637597 6.816822 8.177378 5.001504 8.833829 4.616104 4.303162 3.435275 3.007252 2.374406 5.206481 5.430954 0.000000 6.021972 4.028531 6.768281 7.331981 2.443188 5.244907 5.284992 3.687706 6.212017 7.635824 6.284870 8.203618 4.932304 8.791124 4.681667 4.269759 3.743959 3.216386 2.852604 4.339979 4.379924 1.394957 0.000000 7.292905 4.023570 8.239486 8.716546 2.359764 7.360942 7.414261 6.061718 7.761945 8.787687 8.190965 9.386600 6.296005 9.925162 5.909804 5.504813 4.664234 4.142871 3.587804 6.566969 6.641019 1.393125 2.423553 0.000000 7.308684 2.730497 7.841026 8.567625 3.696715 6.107455 5.955532 4.236092 7.375479 8.790829 7.300089 9.441286 6.193489 9.853940 6.021843 5.456015 5.125743 4.446569 4.230987 5.164123 4.847267 2.406485 1.393262 2.789696 0.000000 8.384736 2.730142 9.142110 9.778190 3.643596 7.998215 7.907046 6.410104 8.721011 9.809019 8.992968 10.485586 7.326245 10.879315 7.018425 6.469964 5.831111 5.158839 4.758646 7.137670 6.959151 2.409020 2.798134 1.390977 2.421240 0.000000 8.381519 1.761119 8.954286 9.701345 4.150812 7.442054 7.254728 5.620362 8.540785 9.799345 8.590610 10.499105 7.271163 10.836052 7.054943 6.437659 6.010756 5.271721 5.004134 6.526464 6.165589 2.767395 2.408280 2.403163 1.390591 1.392487 0.000000 4.956827 10.832095 2.072140 2.865258 6.117893 4.873135 5.046025 6.364020 2.681041 1.098081 4.161267 2.170136 2.885200 2.160503 3.975427 2.945711 4.856136 4.045662 4.884367 5.722322 5.943163 7.014679 7.182656 8.077369 8.372535 9.153078 9.273514 0.000000 2.873728 10.302278 3.292020 2.475912 6.472169 2.068088 3.314394 3.938196 2.148712 4.263899 1.088590 3.813908 2.931608 5.413514 3.185621 4.070610 4.409760 5.090487 5.212513 2.672824 4.148577 7.062485 6.560769 8.451937 7.611815 9.290111 8.909685 4.801686 0.000000 4.432419 10.728140 2.479121 2.764138 7.301829 2.083942 2.663477 4.256939 2.154156 3.644618 1.088631 3.602742 3.440447 4.391036 4.285757 4.201431 5.511637 5.442314 5.984698 3.323412 3.876230 7.779089 7.192867 9.139186 8.131253 9.894308 9.434315 4.434698 1.782148 0.000000 4.977921 12.976329 2.858956 2.064074 8.255737 5.216811 5.751873 7.290678 3.021278 2.189089 3.878764 1.094659 4.232689 2.669109 5.022064 5.086353 6.329384 6.377581 6.908789 6.274470 6.951402 9.189204 9.135463 10.422493 10.337076 11.490183 11.440696 3.047648 4.131512 3.678760 0.000000 4.316056 12.417809 3.211189 2.072715 7.207728 5.572404 6.206773 7.373437 3.086094 2.201844 4.383572 1.092576 3.676928 3.185621 4.223026 4.507577 5.359189 5.586312 5.951384 6.376830 7.219965 8.304617 8.503912 9.445504 9.803004 10.630068 10.779638 2.381222 4.546213 4.608271 1.786689 0.000000 6.942171 13.044553 3.359295 4.176795 8.614797 6.484519 6.476866 8.263456 4.387402 2.151236 5.554922 2.873938 5.176411 1.093420 6.299547 5.297324 7.316283 6.460851 7.385412 7.603159 7.592385 9.458640 9.544921 10.492683 10.652887 11.511375 11.573811 2.512350 6.221869 5.337646 2.883056 3.141077 0.000000 6.706553 12.793569 2.649651 3.761868 8.799296 5.474354 5.394498 7.404965 3.787571 2.151388 4.535352 2.819384 4.957585 1.092440 6.180639 5.203324 7.341275 6.526911 7.483527 6.737037 6.630432 9.499406 9.328198 10.653816 10.352577 11.562585 11.414302 3.066449 5.276943 4.037127 2.511503 3.607950 1.778065 0.000000 7.011737 11.812124 2.689381 4.406881 8.007998 5.623652 5.292546 7.197704 4.034688 2.154117 5.026872 3.514568 4.737504 1.091571 6.060461 4.510250 6.977613 5.665104 6.804992 6.767265 6.337163 8.632798 8.562628 9.655545 9.532546 10.527495 10.460635 2.487230 5.920929 4.785408 3.716543 4.103523 1.771518 1.773913 0.000000 4.901890 8.345204 2.322932 3.870384 4.551808 3.386101 3.170375 4.163896 2.665536 3.017854 3.556752 4.104595 2.133203 3.943203 3.365324 1.081711 3.852912 2.141512 3.376809 3.969163 3.661738 5.028159 4.890578 6.150295 5.925888 7.004001 6.895278 2.674772 4.406091 4.079761 4.953628 4.619424 4.738806 4.561316 3.679319 0.000000 2.804197 7.855865 5.845053 5.124626 2.583468 5.063668 5.943614 4.952289 4.744511 6.255974 5.203792 6.102129 3.418996 7.737690 2.158638 3.852912 1.081429 3.391350 2.141038 4.389956 5.829832 3.637242 4.046103 4.738478 5.370307 5.907768 6.162051 5.804538 4.972273 6.284462 7.066479 6.030271 8.235686 8.285904 8.001565 4.933901 0.000000 5.620225 6.372374 4.740546 5.768489 2.662466 4.831731 4.662958 4.484170 4.670385 5.248740 5.408775 6.156085 3.420980 6.229725 3.861680 2.154872 3.393243 1.082554 2.147605 4.715470 4.426270 2.891034 3.142596 3.786315 4.163349 4.672350 4.818066 4.572730 6.014593 6.175736 7.142285 6.384839 6.851283 6.974016 5.883861 2.483724 4.279579 0.000000 3.223047 8.061737 4.775045 4.492291 5.020712 2.139050 3.240006 2.148444 3.668347 5.904965 2.845961 5.823111 3.319945 7.167164 3.024627 3.977103 3.480992 4.343008 4.099093 1.079101 3.154861 5.262242 4.519032 6.625770 5.429543 7.275599 6.752784 6.069244 2.579871 3.757342 6.419649 6.388948 8.031999 7.255050 7.395809 4.601152 3.838300 5.165360 0.000000 6.733425 6.778120 5.065628 6.466910 6.086482 3.132320 2.100408 2.154797 5.076505 6.407102 4.469802 7.224813 4.894663 7.051008 5.608198 4.352079 5.834765 4.626375 5.364859 3.137247 1.079201 5.659071 4.542401 6.730277 4.742215 6.868637 5.972848 6.542808 5.198250 4.749566 7.752191 8.038116 8.091521 7.139613 6.675678 4.113011 6.625555 4.636662 4.167085 0.000000 5.236202 4.871143 5.959311 6.474053 2.726451 4.197579 4.329717 2.669925 5.329486 6.928728 5.268052 7.428725 4.157512 8.109930 3.956652 3.659220 3.254842 2.888914 2.611989 3.257250 3.469190 2.167938 1.082996 3.412452 2.140649 3.881015 3.384199 6.597060 5.528876 6.175189 8.309975 7.810219 8.916547 8.562614 7.947917 4.299869 3.675894 3.088168 3.471454 3.808860 0.000000 7.547129 4.888584 8.616290 8.987843 2.551282 8.041178 8.154606 6.932563 8.147455 9.001920 8.735605 9.565007 6.637377 10.142321 6.191118 5.872084 4.896872 4.491868 3.866509 7.312686 7.490941 2.140897 3.396502 1.082888 3.872403 2.158630 3.393326 8.199017 8.972996 9.701325 10.632695 9.503570 10.609754 10.942609 9.899322 6.545695 4.894451 4.152039 7.310666 7.628854 4.298720 0.000000 7.596707 2.871937 7.952961 8.754669 4.583267 5.914049 5.668906 3.854874 7.507727 9.031167 7.222746 9.684582 6.487716 10.041572 6.402643 5.813259 5.677084 5.000821 4.905225 4.949066 4.441386 3.388272 2.147284 3.872035 1.082351 3.401844 2.151688 8.731686 7.544876 7.975212 10.508452 10.149909 10.912567 10.440445 9.707620 6.189491 5.958975 4.767057 5.299537 4.227139 2.457860 4.954734 0.000000 9.366608 2.865349 10.121117 10.773696 4.510621 9.070898 8.949574 7.476904 9.736435 10.731064 10.055037 11.433724 8.323240 11.769638 8.005588 7.432679 6.781261 6.094929 5.701086 8.219810 7.995094 3.393657 3.880442 2.152413 3.399596 1.082334 2.150344 10.025537 10.357150 10.953313 12.453809 11.534220 12.362178 12.490692 11.384385 7.938491 6.806333 5.539950 8.349609 7.849362 4.963277 2.497700 4.292618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271701 0.0864861 0.0820138 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= 728 728 728 728 728 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 2729.4031921166 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 -0.0524410665 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.1547643120 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 -0.0528222047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2738.6198425380 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 -0.0531259520 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2737.7617777035 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 -0.0529358821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2738.5251368752 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 -0.0530050665 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2741.2675210184 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 -0.0531369685 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.8281329060 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 -0.0532178802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2742.9717429332 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 -0.0532162468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.0266568733 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 -0.0531956506 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.2949228280 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 -0.0532325471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.0511278122 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 -0.0532897325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.4716600992 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 -0.0534128886 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.8672717764 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 -0.0533700941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9987204356 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 -0.0532125028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.4987116403 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 -0.0534482863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2754.1749156366 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 -0.0530966152 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2768.8313885779 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 -0.0544635803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2773.8016095809 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 -0.0546010966 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.4339005912 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 -0.0539529752 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2794.2654704227 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 -0.0563751832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2788.8987760540 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 -0.0556042908 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2813.0913455754 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 -0.0563934585 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2797.6992198884 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 -0.0563458251 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2806.0768750351 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 -0.0558077647 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.5496915442 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 -0.0566661151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2797.9729703701 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 -0.0561408887 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.7754329519 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 -0.0564069814 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.3291369244 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 -0.0563834123 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.9828681859 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 -0.0564311327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4219032231 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 -0.0563802878 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.6642724605 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 -0.0565307748 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.2073010170 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 -0.0564333720 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.4168104014 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 -0.0564469396 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.0538843412 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 -0.0564920914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.0431706126 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 -0.0564891169 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.9231568807 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 -0.0564713516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7362862681 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 -0.0564371190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6227557537 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 -0.0564334874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.7022184133 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 -0.0563842264 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6508220498 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 -0.0564502555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0703056264 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 -0.0564119101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2792.1581569321 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 -0.0546033272 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3501245529 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 -0.0567039464 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6485645955 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 -0.0564508456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2782.0170863220 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 -0.0551063729 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2863.1326828489 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 -0.0611520420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2891.3044901556 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 -0.0629011645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7854759331 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 -0.0564604816 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2812.2032418666 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 -0.0571898440 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.9267972521 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 -0.0564132507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8020076535 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 -0.0564597810 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.8350060229 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 -0.0564950089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.9879027237 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 -0.0565519844 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8018176466 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 -0.0564780779 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8047977634 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 -0.0564652799 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8034906326 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 -0.0564620955 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5712198351 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 -0.0563679013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4432673505 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 -0.0564424744 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.8227563966 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 -0.0563162728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4652737800 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 -0.0563603545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2798.9727179928 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 -0.0563304689 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.1713275634 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 -0.0560231499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.2616201473 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 -0.0562653697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.0288973430 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 -0.0563258926 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2883.6722528667 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 -0.0618132569 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2795.4014723515 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 -0.0550139083 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2797.5147087328 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 -0.0553529935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.6647194568 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 -0.0559153013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.0028738584 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 -0.0566364840 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2808.7046435840 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 -0.0563998744 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2808.7765539619 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 -0.0566473482 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.0383611225 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 -0.0563261688 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2834.4195861512 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 -0.0569913288 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2842.2233610991 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 -0.0577958053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2806.6824063427 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 -0.0563663637 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.4248706248 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 -0.0558326435 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2791.5359537794 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 -0.0555378770 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2791.7630661760 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 -0.0554853320 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2795.0886215751 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 -0.0556202273 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2798.0738185107 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 -0.0558291196 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.0938752859 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 -0.0559794066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.8189666260 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 -0.0559454620 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.0137917052 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 -0.0559608556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2816.5695630220 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 -0.0574453611 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.1420693455 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 -0.0563336435 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2822.1685948487 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 -0.0562806987 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.3717855308 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 -0.0564347206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.1287553256 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 -0.0563374154 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2829.2397184565 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 -0.0588361160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.6253714222 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 -0.0565491153 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4227390458 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 -0.0563611369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2796.7918587429 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 -0.0561925378 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.8026868197 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 -0.0563362672 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5091163479 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 -0.0563101746 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.6053527282 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 -0.0563108525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.3891206546 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 -0.0563021083 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5296176927 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 -0.0563095793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5598435143 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 -0.0563090155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5244553105 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 -0.0563068614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5000793304 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 -0.0563050356 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4875825843 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 -0.0563041847 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32472523182 -2044.56029689218 -0.235571660365 -2044.88320976181 -0.322912869633 -2044.91096177549 -0.027752013681 -2044.93511613943 -0.024154363931 -2044.93593929816 -0.000823158738 -2044.93610501943 -0.000165721268 -2044.93611723748 -0.000012218051 -2044.93611821531 -0.000000977832 -2044.93611842716 -0.000000211848 -2044.93611844063 -0.000000013467 -2044.93611844202 -0.000000001390 -2044.93611844236 -0.000000000337 -2044.93611844255 -0.000000000198 -2044.93611844241 0.000000000146 -2044.93611844239 0.000000000015 -2044.93611844 16 2.039050880954e+03 -1.032339875648e+04 3.481928760548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759267278 LenY= 2758720418 Requested convergence on RMS density matrix=1.00D-08 within 32 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. -4.11801249e-02 -1.50707794e+00 -2.93940913e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007491135 0.004382196 0.012252727 -0.010327949 -0.001188218 -0.010349269 0.000063998 -0.012246690 -0.008735693 0.009758528 0.004871756 0.011630947 -0.003550864 0.002471372 0.011667242 0.004236907 0.008991505 0.006831606 0.011867916 -0.002489711 -0.014823357 -0.012100405 -0.009348642 0.003513270 -0.006888010 -0.006653524 0.006304052 0.002172902 0.007524100 -0.007605081 0.007532261 0.002465927 0.004431818 0.001185895 0.011522121 -0.006602787 -0.001189471 0.000335918 -0.001236115 0.003731351 -0.000603643 -0.002657605 -0.003724493 -0.001452597 -0.002952299 0.000623670 -0.002279189 -0.004990744 -0.002094371 0.001848840 0.003974506 -0.002078526 -0.002792817 -0.004790094 0.006722000 0.000484111 -0.000655491 -0.004597626 0.008114372 0.014622847 -0.004480478 -0.014634530 -0.009880454 -0.004904621 -0.001465531 -0.005918841 -0.000609289 -0.003418303 0.003999216 0.002389703 0.004701737 -0.000074693 -0.002934208 -0.004653638 0.000914749 0.000681677 0.004232567 -0.003502892 0.004464337 0.000624781 0.004494155 -0.001183532 -0.000677537 0.000287328 -0.000982192 0.001339433 -0.000526345 -0.000594026 0.001326226 -0.001823709 0.000491179 -0.000782512 0.000512370 -0.001406550 -0.000759229 0.001099442 0.000082862 0.002448711 -0.001021059 0.000132203 -0.000679520 0.002063534 -0.001167049 -0.001774947 -0.000516607 0.001956084 -0.000024182 -0.000352205 -0.000847514 0.000030579 -0.000127803 -0.001154980 0.000505041 0.000571509 0.000322413 0.000456186 -0.000178546 0.000016655 -0.000435090 -0.000456534 0.001180246 -0.000022042 0.001037911 0.001186891 -0.000169526 0.000929470 -0.000919076 -0.000657763 -0.000369031 -0.000555581 0.000531901 -0.000991447 0.014823357 0.005096342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94349789661 -2044.94349914272 -0.000001246111 -2044.94349915103 -0.000000008313 -2044.94349915455 -0.000000003520 -2044.94349915565 -0.000000001093 -2044.94349915618 -0.000000000535 -2044.94349915568 0.000000000502 -2044.94349915565 0.000000000027 -2044.94349916 8 2.038244207044e+03 -1.040691296393e+04 3.524293979330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759267278 LenY= 2758720418 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT892526.200S Sun Jul 25 11:03:08 2021 -1.67815189e+00 -7.19536310e-01 -7.98730124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9434992 9.837E-9 1.094E-6 2.0040153,-3.2523978,1.2483824,-1.217543,-2.8552598,-5.2290753 C01 [X(C19H17Cl2N3O3)] 1.6063433 1.1097069 -0.400135 -0.000000639 0.000000207 -0.000000592 0.000000114 0.000000314 0.000000369 0.000001196 0.000001486 -0.000004610 -0.000002273 0.000001605 0.000001130 -0.000000493 -0.000000564 -0.000000591 0.000000655 0.000001444 0.000002167 -0.000001991 0.000000144 -0.000000355 -0.000000705 -0.000000000 -0.000001151 0.000001079 0.000000258 0.000003755 -0.000002477 -0.000003084 0.000004236 -0.000000955 0.000000212 -0.000000556 0.000003482 -0.000000181 -0.000003421 0.000001034 -0.000000959 -0.000000592 0.000000187 0.000000061 -0.000000284 -0.000000126 -0.000000521 0.000001449 -0.000000210 0.000000123 -0.000000552 0.000001216 0.000000794 0.000000718 -0.000000068 -0.000000225 0.000000054 -0.000001599 -0.000000167 -0.000000372 0.000001107 -0.000000395 -0.000000339 0.000000180 -0.000001526 -0.000000447 0.000000131 0.000001948 0.000000585 0.000000270 -0.000000774 -0.000000777 0.000001554 0.000000317 0.000000465 0.000000843 0.000000440 0.000000838 -0.000000756 -0.000000742 0.000000480 -0.000001151 0.000000422 -0.000001160 -0.000000135 0.000000500 -0.000001212 0.000000791 -0.000000522 -0.000000275 0.000000041 -0.000000300 0.000000235 0.000000315 0.000000508 -0.000000167 -0.000000973 -0.000000800 0.000000545 0.000000011 -0.000000470 0.000000143 -0.000000415 -0.000000087 -0.000000196 0.000000301 0.000000137 -0.000000266 -0.000000110 0.000000012 0.000000114 0.000000189 -0.000000278 -0.000000015 0.000000103 -0.000000005 0.000000042 0.000000106 0.000000231 0.000000198 -0.000000180 -0.000000058 -0.000000141 0.000000110 0.000000381 0.000000239 0.000000132 0.000000106 -0.000000013 -0.000000089 0.000000000 0.000000220 0.000000195 0.000000009 0.000000104 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-FLEROVIO PAULAPLA Optimization difenoconazole_RS CONF118 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 CONF118 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/CONF118/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 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3858 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0928 108.5034 118.4204 121.5848 109.3988 127.9958 102.5703 102.6365 105.7786 108.9108 111.1988 107.2247 112.7909 110.7061 101.714 109.401 108.8375 115.8368 109.9075 110.6379 113.0223 108.2155 109.4748 107.9 108.3166 109.8783 104.4787 108.71 109.5272 111.6161 112.777 109.5455 124.0358 118.1656 117.2091 110.1804 110.2509 110.5202 108.8667 108.3418 108.6282 122.0662 116.1161 121.6812 122.167 117.9293 119.8579 119.2973 120.9717 119.686 118.9938 121.0627 119.8982 117.873 121.4982 120.6215 110.4087 122.7771 126.8132 114.9778 121.7425 123.2788 122.9523 116.2445 120.7443 119.3307 121.5547 119.1143 119.8286 119.157 121.0143 119.7857 119.7846 120.4279 119.3944 120.465 120.14 119.6136 119.4724 120.914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -35.2558 -150.2214 87.5196 36.0207 159.0382 -79.966 19.0257 135.1425 -102.731 3.3573 -115.9275 124.4099 -122.1215 58.855 26.2638 -156.513 -170.1981 -0.8863 75.7495 -164.8171 -45.0777 -91.4249 28.0085 147.7479 0.8468 -178.8077 169.2816 -10.3728 0.673 -178.9852 -0.4017 179.2354 -0.1892 179.4631 -84.6447 155.7403 36.8383 161.3299 41.7149 -77.1871 37.9115 -81.7035 159.3945 -168.0973 20.9684 -49.4563 139.6094 70.6892 -100.245 -23.6709 93.6313 -142.542 -142.1814 -24.8793 98.9475 91.5303 -151.1675 -27.3408 -177.9474 -57.7609 62.3469 -63.7624 56.4241 176.5318 62.1559 -177.6576 -57.5499 4.9222 -170.6652 175.9362 0.3488 171.1749 -6.3565 -0.3823 -177.9138 -175.0217 2.5295 0.8142 178.3654 -0.7455 -178.2952 176.7397 -0.8101 178.9902 -1.9773 1.407 -179.5605 -179.062 1.9411 -1.4831 179.52 177.6127 -2.5874 0.5107 -179.6894 -177.5075 2.4081 -0.2186 179.697 -0.383 -179.908 179.8122 0.2872 -0.1997 -179.9237 179.8863 0.1622 179.9088 -0.0327 -0.5693 179.4892 -179.6154 0.3262 0.1095 -179.9488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00103 0.00250 0.00421 0.00649 0.00860 0.00952 0.01380 0.01613 0.01723 0.01760 0.01805 0.01822 0.01890 0.02071 0.02215 0.02363 0.02384 0.02438 0.02516 0.02561 0.02715 0.02733 0.02866 0.02967 0.03386 0.03599 0.03672 0.03892 0.04090 0.04325 0.04477 0.04490 0.04617 0.04861 0.05002 0.05739 0.05906 0.06203 0.07156 0.07268 0.08126 0.08602 0.09331 0.10151 0.10901 0.10906 0.10922 0.11266 0.11381 0.11531 0.11650 0.11661 0.11711 0.12258 0.12342 0.12412 0.12559 0.14249 0.14991 0.15640 0.16002 0.16119 0.17495 0.17725 0.18173 0.18240 0.19180 0.19451 0.19703 0.21258 0.21424 0.21527 0.21624 0.23279 0.23506 0.24100 0.24562 0.25025 0.25220 0.25977 0.26250 0.27314 0.28352 0.29516 0.31055 0.31294 0.31648 0.32534 0.32627 0.33212 0.33521 0.33656 0.33718 0.34389 0.34526 0.34597 0.34987 0.35847 0.35941 0.36108 0.36189 0.36223 0.36231 0.36519 0.36579 0.36957 0.37048 0.37371 0.38502 0.40375 0.41218 0.41266 0.43094 0.44669 0.45499 0.45982 0.46521 0.46730 0.47230 0.49657 0.50978 0.51346 0.52341 0.54621 0.59975 Angle between quadratic step and forces= 75.95 degrees. 1 2 0.00006960 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33307 3.32803 2.66202 2.71766 2.69193 2.70917 2.60448 2.61870 2.56846 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90054 2.85999 2.07507 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03920 2.03939 2.63609 2.63263 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04532 1.85167 1.89374 2.06683 2.12205 1.90937 2.23395 1.79019 1.79134 1.84618 1.90085 1.94079 1.87142 1.96857 1.93219 1.77524 1.90941 1.89957 2.02173 1.91825 1.93100 1.97261 1.88872 1.91070 1.88321 1.89048 1.91774 1.82350 1.89735 1.91161 1.94807 1.96833 1.91193 2.16483 2.06238 2.04569 1.92301 1.92424 1.92894 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13222 2.05825 2.09191 2.08213 2.11135 2.08891 2.07683 2.11294 2.09262 2.05727 2.12054 2.10524 1.92699 2.14287 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09140 2.07968 2.11210 2.09065 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61533 -2.62186 1.52750 0.62868 2.77574 -1.39567 0.33206 2.35868 -1.79299 0.05860 -2.02332 2.17136 -2.13142 1.02721 0.45839 -2.73167 -2.97052 -0.01547 1.32208 -2.87660 -0.78675 -1.59567 0.48884 2.57869 0.01478 -3.12078 2.95452 -0.18104 0.01175 -3.12388 -0.00701 3.12825 -0.00330 3.13222 -1.47733 2.71818 0.64295 2.81574 0.72806 -1.34717 0.66168 -1.42600 2.78196 -2.93385 0.36597 -0.86318 2.43664 1.23376 -1.74961 -0.41314 1.63417 -2.48783 -2.48153 -0.43422 1.72696 1.59751 -2.63837 -0.47719 -3.10577 -1.00812 1.08816 -1.11286 0.98479 3.08106 1.08483 -3.10071 -1.00443 0.08591 -2.97867 3.07067 0.00609 2.98757 -0.11094 -0.00667 -3.10518 -3.05471 0.04415 0.01421 3.11306 -0.01301 -3.11184 3.08469 -0.01414 3.12397 -0.03451 0.02456 -3.13392 -3.12522 0.03388 -0.02588 3.13321 3.09993 -0.04516 0.00891 -3.13617 -3.09809 0.04203 -0.00382 3.13630 -0.00668 -3.13999 3.13831 0.00501 -0.00348 -3.14026 3.13961 0.00283 3.14000 -0.00057 -0.00994 3.13268 -3.13488 0.00569 0.00191 -3.14070 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0.00000 -0.00001 0.00000 -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 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00013 0.00013 -0.00010 -0.00009 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00007 0.00007 0.00007 0.00008 0.00007 0.00007 0.00006 0.00006 0.00006 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 3.33307 3.32803 2.66203 2.71764 2.69192 2.70918 2.60448 2.61869 2.56846 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90053 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85167 1.89374 2.06682 2.12205 1.90937 2.23396 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77525 1.90941 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89736 1.91159 1.94808 1.96833 1.91193 2.16483 2.06238 2.04569 1.92301 1.92424 1.92895 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13221 2.05826 2.09192 2.08213 2.11135 2.08892 2.07683 2.11294 2.09262 2.05728 2.12053 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09140 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61530 -2.62184 1.52752 0.62867 2.77572 -1.39569 0.33202 2.35864 -1.79303 0.05863 -2.02329 2.17139 -2.13129 1.02734 0.45829 -2.73176 -2.97054 -0.01547 1.32209 -2.87658 -0.78674 -1.59567 0.48885 2.57868 0.01478 -3.12078 2.95454 -0.18102 0.01175 -3.12388 -0.00701 3.12825 -0.00331 3.13222 -1.47734 2.71816 0.64294 2.81572 0.72803 -1.34719 0.66166 -1.42603 2.78193 -2.93386 0.36593 -0.86319 2.43660 1.23376 -1.74963 -0.41315 1.63417 -2.48782 -2.48155 -0.43423 1.72696 1.59750 -2.63836 -0.47717 -3.10570 -1.00805 1.08822 -1.11279 0.98486 3.08113 1.08489 -3.10065 -1.00437 0.08588 -2.97871 3.07067 0.00608 2.98760 -0.11091 -0.00667 -3.10518 -3.05471 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08470 -0.01414 3.12397 -0.03451 0.02456 -3.13391 -3.12522 0.03387 -0.02588 3.13321 3.09993 -0.04514 0.00890 -3.13617 -3.09810 0.04202 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13489 0.00570 0.00190 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000448 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.618925e-10 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 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3858 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0928 108.5034 118.4204 121.5848 109.3988 127.9958 102.5703 102.6365 105.7786 108.9108 111.1988 107.2247 112.7909 110.7061 101.714 109.401 108.8375 115.8368 109.9075 110.6379 113.0223 108.2155 109.4748 107.9 108.3166 109.8783 104.4787 108.71 109.5272 111.6161 112.777 109.5455 124.0358 118.1656 117.2091 110.1804 110.2509 110.5202 108.8667 108.3418 108.6282 122.0662 116.1161 121.6812 122.167 117.9293 119.8579 119.2973 120.9717 119.686 118.9938 121.0627 119.8982 117.873 121.4982 120.6215 110.4087 122.7771 126.8132 114.9778 121.7425 123.2788 122.9523 116.2445 120.7443 119.3307 121.5547 119.1143 119.8286 119.157 121.0143 119.7857 119.7846 120.4279 119.3944 120.465 120.14 119.6136 119.4724 120.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2558 -150.2214 87.5196 36.0207 159.0382 -79.966 19.0257 135.1425 -102.731 3.3573 -115.9275 124.4099 -122.1215 58.855 26.2638 -156.513 -170.1981 -0.8863 75.7495 -164.8171 -45.0777 -91.4249 28.0085 147.7479 0.8468 -178.8077 169.2816 -10.3728 0.673 -178.9852 -0.4017 179.2354 -0.1892 179.4631 -84.6447 155.7403 36.8383 161.3299 41.7149 -77.1871 37.9115 -81.7035 159.3945 -168.0973 20.9684 -49.4563 139.6094 70.6892 -100.245 -23.6709 93.6313 -142.542 -142.1814 -24.8793 98.9475 91.5303 -151.1675 -27.3408 -177.9474 -57.7609 62.3469 -63.7624 56.4241 176.5318 62.1559 -177.6576 -57.5499 4.9222 -170.6652 175.9362 0.3488 171.1749 -6.3565 -0.3823 -177.9138 -175.0217 2.5295 0.8142 178.3654 -0.7455 -178.2952 176.7397 -0.8101 178.9902 -1.9773 1.407 -179.5605 -179.062 1.9411 -1.4831 179.52 177.6127 -2.5874 0.5107 -179.6894 -177.5075 2.4081 -0.2186 179.697 -0.383 -179.908 179.8122 0.2872 -0.1997 -179.9237 179.8863 0.1622 179.9088 -0.0327 -0.5693 179.4892 -179.6154 0.3262 0.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4875825843 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 -0.0563041847 0.000000 9.994435 0.000000 4.576809 10.388148 0.000000 3.016226 11.264203 2.259402 0.000000 5.045869 5.911629 6.353018 6.505840 0.000000 4.048297 8.699782 3.137027 3.676029 5.752918 0.000000 5.277562 8.371196 3.263380 4.521442 6.095951 1.359170 0.000000 5.042045 6.709458 4.946827 5.596050 5.032518 2.195447 2.265326 0.000000 3.205512 10.042892 1.408678 1.424506 5.708850 2.501446 3.196857 4.359020 0.000000 4.960869 11.310986 1.438123 2.347667 6.803554 4.495131 4.689028 6.260246 2.275012 0.000000 3.483160 9.957607 2.407049 2.394000 6.296209 1.450736 2.453053 3.597780 1.547935 3.591332 0.000000 4.256077 12.073355 2.306604 1.433632 7.207440 4.746170 5.314693 6.677917 2.319646 1.534898 3.514200 0.000000 2.772905 8.863113 2.431319 2.467091 4.184871 2.808712 3.480295 3.945833 1.536687 3.061747 2.537637 3.290691 0.000000 6.438443 12.263175 2.409290 3.645124 8.085426 5.500109 5.420902 7.283774 3.593496 1.513439 4.648212 2.582859 4.487535 0.000000 1.763786 8.710003 3.748849 3.055447 3.645017 3.445864 4.382980 4.181841 2.593450 4.229357 3.248236 4.082408 1.399181 5.719993 0.000000 4.044190 7.998643 2.747635 3.644040 3.667974 3.256840 3.411786 3.874511 2.520797 3.382656 3.433967 4.131352 1.400479 4.582132 2.389768 0.000000 2.685833 7.719765 4.864372 4.421283 2.369828 4.299552 5.075944 4.357140 3.866528 5.317924 4.450297 5.335464 2.438171 6.772157 1.392826 2.771702 0.000000 4.539019 6.904474 4.131055 4.848585 2.417081 4.146486 4.254578 4.061012 3.815496 4.662829 4.586550 5.370581 2.439578 5.829043 2.779339 1.386564 2.415418 0.000000 3.988614 6.734919 5.007003 5.154337 1.378230 4.578028 5.000232 4.275395 4.332524 5.492140 4.988767 5.875388 2.807156 6.814607 2.399979 2.394094 1.388328 1.392090 0.000000 3.889301 7.773712 4.258129 4.490017 5.095360 1.352905 2.213413 1.320487 3.404116 5.525286 2.520215 5.694282 3.162643 6.663810 3.306630 3.548090 3.806184 4.020077 4.112613 0.000000 5.708087 7.168737 4.384008 5.539732 5.659242 2.091787 1.321516 1.364647 4.184338 5.760425 3.481995 6.414670 4.040891 6.558297 4.695189 3.742572 5.050192 4.169074 4.790874 2.096276 0.000000 6.020198 4.528504 7.004368 7.425168 1.385754 5.999787 6.140574 4.797726 6.448027 7.637597 6.816822 8.177378 5.001504 8.833829 4.616104 4.303162 3.435275 3.007252 2.374406 5.206481 5.430954 0.000000 6.021972 4.028531 6.768281 7.331981 2.443188 5.244907 5.284992 3.687706 6.212017 7.635824 6.284870 8.203618 4.932304 8.791124 4.681667 4.269759 3.743959 3.216386 2.852604 4.339979 4.379924 1.394957 0.000000 7.292905 4.023570 8.239486 8.716546 2.359764 7.360942 7.414261 6.061718 7.761945 8.787687 8.190965 9.386600 6.296005 9.925162 5.909804 5.504813 4.664234 4.142871 3.587804 6.566969 6.641019 1.393125 2.423553 0.000000 7.308684 2.730497 7.841026 8.567625 3.696715 6.107455 5.955532 4.236092 7.375479 8.790829 7.300089 9.441286 6.193489 9.853940 6.021843 5.456015 5.125743 4.446569 4.230987 5.164123 4.847267 2.406485 1.393262 2.789696 0.000000 8.384736 2.730142 9.142110 9.778190 3.643596 7.998215 7.907046 6.410104 8.721011 9.809019 8.992968 10.485586 7.326245 10.879315 7.018425 6.469964 5.831111 5.158839 4.758646 7.137670 6.959151 2.409020 2.798134 1.390977 2.421240 0.000000 8.381519 1.761119 8.954286 9.701345 4.150812 7.442054 7.254728 5.620362 8.540785 9.799345 8.590610 10.499105 7.271163 10.836052 7.054943 6.437659 6.010756 5.271721 5.004134 6.526464 6.165589 2.767395 2.408280 2.403163 1.390591 1.392487 0.000000 4.956827 10.832095 2.072140 2.865258 6.117893 4.873135 5.046025 6.364020 2.681041 1.098081 4.161267 2.170136 2.885200 2.160503 3.975427 2.945711 4.856136 4.045662 4.884367 5.722322 5.943163 7.014679 7.182656 8.077369 8.372535 9.153078 9.273514 0.000000 2.873728 10.302278 3.292020 2.475912 6.472169 2.068088 3.314394 3.938196 2.148712 4.263899 1.088590 3.813908 2.931608 5.413514 3.185621 4.070610 4.409760 5.090487 5.212513 2.672824 4.148577 7.062485 6.560769 8.451937 7.611815 9.290111 8.909685 4.801686 0.000000 4.432419 10.728140 2.479121 2.764138 7.301829 2.083942 2.663477 4.256939 2.154156 3.644618 1.088631 3.602742 3.440447 4.391036 4.285757 4.201431 5.511637 5.442314 5.984698 3.323412 3.876230 7.779089 7.192867 9.139186 8.131253 9.894308 9.434315 4.434698 1.782148 0.000000 4.977921 12.976329 2.858956 2.064074 8.255737 5.216811 5.751873 7.290678 3.021278 2.189089 3.878764 1.094659 4.232689 2.669109 5.022064 5.086353 6.329384 6.377581 6.908789 6.274470 6.951402 9.189204 9.135463 10.422493 10.337076 11.490183 11.440696 3.047648 4.131512 3.678760 0.000000 4.316056 12.417809 3.211189 2.072715 7.207728 5.572404 6.206773 7.373437 3.086094 2.201844 4.383572 1.092576 3.676928 3.185621 4.223026 4.507577 5.359189 5.586312 5.951384 6.376830 7.219965 8.304617 8.503912 9.445504 9.803004 10.630068 10.779638 2.381222 4.546213 4.608271 1.786689 0.000000 6.942171 13.044553 3.359295 4.176795 8.614797 6.484519 6.476866 8.263456 4.387402 2.151236 5.554922 2.873938 5.176411 1.093420 6.299547 5.297324 7.316283 6.460851 7.385412 7.603159 7.592385 9.458640 9.544921 10.492683 10.652887 11.511375 11.573811 2.512350 6.221869 5.337646 2.883056 3.141077 0.000000 6.706553 12.793569 2.649651 3.761868 8.799296 5.474354 5.394498 7.404965 3.787571 2.151388 4.535352 2.819384 4.957585 1.092440 6.180639 5.203324 7.341275 6.526911 7.483527 6.737037 6.630432 9.499406 9.328198 10.653816 10.352577 11.562585 11.414302 3.066449 5.276943 4.037127 2.511503 3.607950 1.778065 0.000000 7.011737 11.812124 2.689381 4.406881 8.007998 5.623652 5.292546 7.197704 4.034688 2.154117 5.026872 3.514568 4.737504 1.091571 6.060461 4.510250 6.977613 5.665104 6.804992 6.767265 6.337163 8.632798 8.562628 9.655545 9.532546 10.527495 10.460635 2.487230 5.920929 4.785408 3.716543 4.103523 1.771518 1.773913 0.000000 4.901890 8.345204 2.322932 3.870384 4.551808 3.386101 3.170375 4.163896 2.665536 3.017854 3.556752 4.104595 2.133203 3.943203 3.365324 1.081711 3.852912 2.141512 3.376809 3.969163 3.661738 5.028159 4.890578 6.150295 5.925888 7.004001 6.895278 2.674772 4.406091 4.079761 4.953628 4.619424 4.738806 4.561316 3.679319 0.000000 2.804197 7.855865 5.845053 5.124626 2.583468 5.063668 5.943614 4.952289 4.744511 6.255974 5.203792 6.102129 3.418996 7.737690 2.158638 3.852912 1.081429 3.391350 2.141038 4.389956 5.829832 3.637242 4.046103 4.738478 5.370307 5.907768 6.162051 5.804538 4.972273 6.284462 7.066479 6.030271 8.235686 8.285904 8.001565 4.933901 0.000000 5.620225 6.372374 4.740546 5.768489 2.662466 4.831731 4.662958 4.484170 4.670385 5.248740 5.408775 6.156085 3.420980 6.229725 3.861680 2.154872 3.393243 1.082554 2.147605 4.715470 4.426270 2.891034 3.142596 3.786315 4.163349 4.672350 4.818066 4.572730 6.014593 6.175736 7.142285 6.384839 6.851283 6.974016 5.883861 2.483724 4.279579 0.000000 3.223047 8.061737 4.775045 4.492291 5.020712 2.139050 3.240006 2.148444 3.668347 5.904965 2.845961 5.823111 3.319945 7.167164 3.024627 3.977103 3.480992 4.343008 4.099093 1.079101 3.154861 5.262242 4.519032 6.625770 5.429543 7.275599 6.752784 6.069244 2.579871 3.757342 6.419649 6.388948 8.031999 7.255050 7.395809 4.601152 3.838300 5.165360 0.000000 6.733425 6.778120 5.065628 6.466910 6.086482 3.132320 2.100408 2.154797 5.076505 6.407102 4.469802 7.224813 4.894663 7.051008 5.608198 4.352079 5.834765 4.626375 5.364859 3.137247 1.079201 5.659071 4.542401 6.730277 4.742215 6.868637 5.972848 6.542808 5.198250 4.749566 7.752191 8.038116 8.091521 7.139613 6.675678 4.113011 6.625555 4.636662 4.167085 0.000000 5.236202 4.871143 5.959311 6.474053 2.726451 4.197579 4.329717 2.669925 5.329486 6.928728 5.268052 7.428725 4.157512 8.109930 3.956652 3.659220 3.254842 2.888914 2.611989 3.257250 3.469190 2.167938 1.082996 3.412452 2.140649 3.881015 3.384199 6.597060 5.528876 6.175189 8.309975 7.810219 8.916547 8.562614 7.947917 4.299869 3.675894 3.088168 3.471454 3.808860 0.000000 7.547129 4.888584 8.616290 8.987843 2.551282 8.041178 8.154606 6.932563 8.147455 9.001920 8.735605 9.565007 6.637377 10.142321 6.191118 5.872084 4.896872 4.491868 3.866509 7.312686 7.490941 2.140897 3.396502 1.082888 3.872403 2.158630 3.393326 8.199017 8.972996 9.701325 10.632695 9.503570 10.609754 10.942609 9.899322 6.545695 4.894451 4.152039 7.310666 7.628854 4.298720 0.000000 7.596707 2.871937 7.952961 8.754669 4.583267 5.914049 5.668906 3.854874 7.507727 9.031167 7.222746 9.684582 6.487716 10.041572 6.402643 5.813259 5.677084 5.000821 4.905225 4.949066 4.441386 3.388272 2.147284 3.872035 1.082351 3.401844 2.151688 8.731686 7.544876 7.975212 10.508452 10.149909 10.912567 10.440445 9.707620 6.189491 5.958975 4.767057 5.299537 4.227139 2.457860 4.954734 0.000000 9.366608 2.865349 10.121117 10.773696 4.510621 9.070898 8.949574 7.476904 9.736435 10.731064 10.055037 11.433724 8.323240 11.769638 8.005588 7.432679 6.781261 6.094929 5.701086 8.219810 7.995094 3.393657 3.880442 2.152413 3.399596 1.082334 2.150344 10.025537 10.357150 10.953313 12.453809 11.534220 12.362178 12.490692 11.384385 7.938491 6.806333 5.539950 8.349609 7.849362 4.963277 2.497700 4.292618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271701 0.0864861 0.0820138 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915574 -2044.94349916 1 2.038244206246e+03 -1.040691296642e+04 3.524293982615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759267278 LenY= 2758720418 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2760376320 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= 760000000 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 74.34% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.49D+02 6.64D+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= 9.40D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 1.06D+00 5.97D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 5.62D-03 4.44D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.52D-05 3.15D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.80D-08 9.66D-06. 65 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 4.15D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 5.84D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 856 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.654 12.691 233.918 -10.825 -8.132 218.620 489.376 12.149 383.680 -32.764 -25.243 367.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97214.900S Sun Jul 25 13:18:15 2021 -1.67815334e+00 -7.19534830e-01 -7.98730318e-01 3.66653710e+02 1.26911726e+01 2.33918467e+02 -1.08250171e+01 -8.13180249e+00 2.18620172e+02 -2.9386 -0.0018 -0.0016 -0.0013 1.4242 3.1464 9.8468 27.7894 33.8243 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 9.8325 27.7887 33.8233 43.5974 50.2398 55.5373 68.4621 79.2456 86.8792 102.5132 136.6108 167.4726 170.2100 197.5210 201.5300 223.7081 226.8812 262.9588 268.9099 301.0554 321.3315 334.2017 349.1736 377.4886 395.4709 400.6092 425.5818 427.8738 461.3381 473.9829 483.6940 517.1279 560.0177 581.2735 593.6596 633.5344 641.9919 663.0309 675.8477 686.0691 695.4348 707.1373 724.5762 752.2636 755.5445 788.1368 820.2710 829.4189 848.1138 857.1198 862.7699 866.7916 898.0666 899.9958 901.3453 928.4793 942.1356 956.7186 964.6622 974.1920 985.8382 988.3341 1005.6729 1023.3667 1024.1529 1045.5098 1051.6004 1085.1629 1099.2576 1101.2468 1137.4957 1141.1860 1159.0925 1159.8586 1162.1655 1187.9325 1196.3743 1199.1697 1216.5197 1228.9084 1232.3162 1242.4028 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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 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF118 #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 CONF118 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 2799.4875825843 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 -0.0563041847 0.000000 9.994435 0.000000 4.576809 10.388148 0.000000 3.016226 11.264203 2.259402 0.000000 5.045869 5.911629 6.353018 6.505840 0.000000 4.048297 8.699782 3.137027 3.676029 5.752918 0.000000 5.277562 8.371196 3.263380 4.521442 6.095951 1.359170 0.000000 5.042045 6.709458 4.946827 5.596050 5.032518 2.195447 2.265326 0.000000 3.205512 10.042892 1.408678 1.424506 5.708850 2.501446 3.196857 4.359020 0.000000 4.960869 11.310986 1.438123 2.347667 6.803554 4.495131 4.689028 6.260246 2.275012 0.000000 3.483160 9.957607 2.407049 2.394000 6.296209 1.450736 2.453053 3.597780 1.547935 3.591332 0.000000 4.256077 12.073355 2.306604 1.433632 7.207440 4.746170 5.314693 6.677917 2.319646 1.534898 3.514200 0.000000 2.772905 8.863113 2.431319 2.467091 4.184871 2.808712 3.480295 3.945833 1.536687 3.061747 2.537637 3.290691 0.000000 6.438443 12.263175 2.409290 3.645124 8.085426 5.500109 5.420902 7.283774 3.593496 1.513439 4.648212 2.582859 4.487535 0.000000 1.763786 8.710003 3.748849 3.055447 3.645017 3.445864 4.382980 4.181841 2.593450 4.229357 3.248236 4.082408 1.399181 5.719993 0.000000 4.044190 7.998643 2.747635 3.644040 3.667974 3.256840 3.411786 3.874511 2.520797 3.382656 3.433967 4.131352 1.400479 4.582132 2.389768 0.000000 2.685833 7.719765 4.864372 4.421283 2.369828 4.299552 5.075944 4.357140 3.866528 5.317924 4.450297 5.335464 2.438171 6.772157 1.392826 2.771702 0.000000 4.539019 6.904474 4.131055 4.848585 2.417081 4.146486 4.254578 4.061012 3.815496 4.662829 4.586550 5.370581 2.439578 5.829043 2.779339 1.386564 2.415418 0.000000 3.988614 6.734919 5.007003 5.154337 1.378230 4.578028 5.000232 4.275395 4.332524 5.492140 4.988767 5.875388 2.807156 6.814607 2.399979 2.394094 1.388328 1.392090 0.000000 3.889301 7.773712 4.258129 4.490017 5.095360 1.352905 2.213413 1.320487 3.404116 5.525286 2.520215 5.694282 3.162643 6.663810 3.306630 3.548090 3.806184 4.020077 4.112613 0.000000 5.708087 7.168737 4.384008 5.539732 5.659242 2.091787 1.321516 1.364647 4.184338 5.760425 3.481995 6.414670 4.040891 6.558297 4.695189 3.742572 5.050192 4.169074 4.790874 2.096276 0.000000 6.020198 4.528504 7.004368 7.425168 1.385754 5.999787 6.140574 4.797726 6.448027 7.637597 6.816822 8.177378 5.001504 8.833829 4.616104 4.303162 3.435275 3.007252 2.374406 5.206481 5.430954 0.000000 6.021972 4.028531 6.768281 7.331981 2.443188 5.244907 5.284992 3.687706 6.212017 7.635824 6.284870 8.203618 4.932304 8.791124 4.681667 4.269759 3.743959 3.216386 2.852604 4.339979 4.379924 1.394957 0.000000 7.292905 4.023570 8.239486 8.716546 2.359764 7.360942 7.414261 6.061718 7.761945 8.787687 8.190965 9.386600 6.296005 9.925162 5.909804 5.504813 4.664234 4.142871 3.587804 6.566969 6.641019 1.393125 2.423553 0.000000 7.308684 2.730497 7.841026 8.567625 3.696715 6.107455 5.955532 4.236092 7.375479 8.790829 7.300089 9.441286 6.193489 9.853940 6.021843 5.456015 5.125743 4.446569 4.230987 5.164123 4.847267 2.406485 1.393262 2.789696 0.000000 8.384736 2.730142 9.142110 9.778190 3.643596 7.998215 7.907046 6.410104 8.721011 9.809019 8.992968 10.485586 7.326245 10.879315 7.018425 6.469964 5.831111 5.158839 4.758646 7.137670 6.959151 2.409020 2.798134 1.390977 2.421240 0.000000 8.381519 1.761119 8.954286 9.701345 4.150812 7.442054 7.254728 5.620362 8.540785 9.799345 8.590610 10.499105 7.271163 10.836052 7.054943 6.437659 6.010756 5.271721 5.004134 6.526464 6.165589 2.767395 2.408280 2.403163 1.390591 1.392487 0.000000 4.956827 10.832095 2.072140 2.865258 6.117893 4.873135 5.046025 6.364020 2.681041 1.098081 4.161267 2.170136 2.885200 2.160503 3.975427 2.945711 4.856136 4.045662 4.884367 5.722322 5.943163 7.014679 7.182656 8.077369 8.372535 9.153078 9.273514 0.000000 2.873728 10.302278 3.292020 2.475912 6.472169 2.068088 3.314394 3.938196 2.148712 4.263899 1.088590 3.813908 2.931608 5.413514 3.185621 4.070610 4.409760 5.090487 5.212513 2.672824 4.148577 7.062485 6.560769 8.451937 7.611815 9.290111 8.909685 4.801686 0.000000 4.432419 10.728140 2.479121 2.764138 7.301829 2.083942 2.663477 4.256939 2.154156 3.644618 1.088631 3.602742 3.440447 4.391036 4.285757 4.201431 5.511637 5.442314 5.984698 3.323412 3.876230 7.779089 7.192867 9.139186 8.131253 9.894308 9.434315 4.434698 1.782148 0.000000 4.977921 12.976329 2.858956 2.064074 8.255737 5.216811 5.751873 7.290678 3.021278 2.189089 3.878764 1.094659 4.232689 2.669109 5.022064 5.086353 6.329384 6.377581 6.908789 6.274470 6.951402 9.189204 9.135463 10.422493 10.337076 11.490183 11.440696 3.047648 4.131512 3.678760 0.000000 4.316056 12.417809 3.211189 2.072715 7.207728 5.572404 6.206773 7.373437 3.086094 2.201844 4.383572 1.092576 3.676928 3.185621 4.223026 4.507577 5.359189 5.586312 5.951384 6.376830 7.219965 8.304617 8.503912 9.445504 9.803004 10.630068 10.779638 2.381222 4.546213 4.608271 1.786689 0.000000 6.942171 13.044553 3.359295 4.176795 8.614797 6.484519 6.476866 8.263456 4.387402 2.151236 5.554922 2.873938 5.176411 1.093420 6.299547 5.297324 7.316283 6.460851 7.385412 7.603159 7.592385 9.458640 9.544921 10.492683 10.652887 11.511375 11.573811 2.512350 6.221869 5.337646 2.883056 3.141077 0.000000 6.706553 12.793569 2.649651 3.761868 8.799296 5.474354 5.394498 7.404965 3.787571 2.151388 4.535352 2.819384 4.957585 1.092440 6.180639 5.203324 7.341275 6.526911 7.483527 6.737037 6.630432 9.499406 9.328198 10.653816 10.352577 11.562585 11.414302 3.066449 5.276943 4.037127 2.511503 3.607950 1.778065 0.000000 7.011737 11.812124 2.689381 4.406881 8.007998 5.623652 5.292546 7.197704 4.034688 2.154117 5.026872 3.514568 4.737504 1.091571 6.060461 4.510250 6.977613 5.665104 6.804992 6.767265 6.337163 8.632798 8.562628 9.655545 9.532546 10.527495 10.460635 2.487230 5.920929 4.785408 3.716543 4.103523 1.771518 1.773913 0.000000 4.901890 8.345204 2.322932 3.870384 4.551808 3.386101 3.170375 4.163896 2.665536 3.017854 3.556752 4.104595 2.133203 3.943203 3.365324 1.081711 3.852912 2.141512 3.376809 3.969163 3.661738 5.028159 4.890578 6.150295 5.925888 7.004001 6.895278 2.674772 4.406091 4.079761 4.953628 4.619424 4.738806 4.561316 3.679319 0.000000 2.804197 7.855865 5.845053 5.124626 2.583468 5.063668 5.943614 4.952289 4.744511 6.255974 5.203792 6.102129 3.418996 7.737690 2.158638 3.852912 1.081429 3.391350 2.141038 4.389956 5.829832 3.637242 4.046103 4.738478 5.370307 5.907768 6.162051 5.804538 4.972273 6.284462 7.066479 6.030271 8.235686 8.285904 8.001565 4.933901 0.000000 5.620225 6.372374 4.740546 5.768489 2.662466 4.831731 4.662958 4.484170 4.670385 5.248740 5.408775 6.156085 3.420980 6.229725 3.861680 2.154872 3.393243 1.082554 2.147605 4.715470 4.426270 2.891034 3.142596 3.786315 4.163349 4.672350 4.818066 4.572730 6.014593 6.175736 7.142285 6.384839 6.851283 6.974016 5.883861 2.483724 4.279579 0.000000 3.223047 8.061737 4.775045 4.492291 5.020712 2.139050 3.240006 2.148444 3.668347 5.904965 2.845961 5.823111 3.319945 7.167164 3.024627 3.977103 3.480992 4.343008 4.099093 1.079101 3.154861 5.262242 4.519032 6.625770 5.429543 7.275599 6.752784 6.069244 2.579871 3.757342 6.419649 6.388948 8.031999 7.255050 7.395809 4.601152 3.838300 5.165360 0.000000 6.733425 6.778120 5.065628 6.466910 6.086482 3.132320 2.100408 2.154797 5.076505 6.407102 4.469802 7.224813 4.894663 7.051008 5.608198 4.352079 5.834765 4.626375 5.364859 3.137247 1.079201 5.659071 4.542401 6.730277 4.742215 6.868637 5.972848 6.542808 5.198250 4.749566 7.752191 8.038116 8.091521 7.139613 6.675678 4.113011 6.625555 4.636662 4.167085 0.000000 5.236202 4.871143 5.959311 6.474053 2.726451 4.197579 4.329717 2.669925 5.329486 6.928728 5.268052 7.428725 4.157512 8.109930 3.956652 3.659220 3.254842 2.888914 2.611989 3.257250 3.469190 2.167938 1.082996 3.412452 2.140649 3.881015 3.384199 6.597060 5.528876 6.175189 8.309975 7.810219 8.916547 8.562614 7.947917 4.299869 3.675894 3.088168 3.471454 3.808860 0.000000 7.547129 4.888584 8.616290 8.987843 2.551282 8.041178 8.154606 6.932563 8.147455 9.001920 8.735605 9.565007 6.637377 10.142321 6.191118 5.872084 4.896872 4.491868 3.866509 7.312686 7.490941 2.140897 3.396502 1.082888 3.872403 2.158630 3.393326 8.199017 8.972996 9.701325 10.632695 9.503570 10.609754 10.942609 9.899322 6.545695 4.894451 4.152039 7.310666 7.628854 4.298720 0.000000 7.596707 2.871937 7.952961 8.754669 4.583267 5.914049 5.668906 3.854874 7.507727 9.031167 7.222746 9.684582 6.487716 10.041572 6.402643 5.813259 5.677084 5.000821 4.905225 4.949066 4.441386 3.388272 2.147284 3.872035 1.082351 3.401844 2.151688 8.731686 7.544876 7.975212 10.508452 10.149909 10.912567 10.440445 9.707620 6.189491 5.958975 4.767057 5.299537 4.227139 2.457860 4.954734 0.000000 9.366608 2.865349 10.121117 10.773696 4.510621 9.070898 8.949574 7.476904 9.736435 10.731064 10.055037 11.433724 8.323240 11.769638 8.005588 7.432679 6.781261 6.094929 5.701086 8.219810 7.995094 3.393657 3.880442 2.152413 3.399596 1.082334 2.150344 10.025537 10.357150 10.953313 12.453809 11.534220 12.362178 12.490692 11.384385 7.938491 6.806333 5.539950 8.349609 7.849362 4.963277 2.497700 4.292618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271701 0.0864861 0.0820138 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915592 -2044.94349915560 0.000000000322 -2044.94349916 2 2.038244206860e+03 -1.040691297038e+04 3.524293985961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759267278 LenY= 2758720418 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. PT1097.700S Sun Jul 25 13:19:50 2021 GINC-FLEROVIO PAULAPLA 25-Jul-2021 0 Wavefunction difenoconazole_RS CONF118 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=8.124e-09 Dipole=1.6063438,1.1097066,-0.4001352 Quadrupole=2.0040176,-3.2523998,1.2483821,-1.2175426,-2.855259,-5.2290753 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9026463949 1.1919231461 3.0277865114 0 -6.518702774 -1.9912203945 -1.3123982354 0 3.7051378637 -0.1876610711 -0.9465002529 0 4.1422536786 0.772568589 1.0514457394 0 -2.2259406493 1.7860049579 0.1883096224 0 1.9334155893 -2.14955518 0.7425550165 0 1.771978349 -2.7705983168 -0.4556046105 0 -0.1700370572 -2.7776146268 0.7106834032 0 3.1871024554 -0.0203435735 0.3527369328 0 4.3779535231 1.0418300013 -1.2687875634 0 3.1355801782 -1.3994897715 1.0537401496 0 4.9723831421 1.4372181685 0.0899742381 0 1.7920463544 0.6229955223 0.3161277013 0 5.37668626 0.7925121797 -2.378234387 0 1.13282784 1.1281892497 1.4421456218 0 1.0564004839 0.5391337106 -0.8726248176 0 -0.2010728624 1.525852847 1.391768736 0 -0.2723962669 0.9280618271 -0.9474193454 0 -0.9018858883 1.4035516063 0.1995617474 0 0.7591672807 -2.1571434077 1.4144449392 0 0.5020323306 -3.1346270635 -0.4220685433 0 -3.1794294904 0.8508692251 -0.1814137743 0 -2.9925880446 -0.5233550124 -0.031404664 0 -4.3833714559 1.3571865647 -0.6661455266 0 -4.0218955294 -1.3943748377 -0.3821594327 0 -5.4118892223 0.4861080752 -1.0099352407 0 -5.2215315956 -0.8859987049 -0.8681333084 0 3.6307675965 1.7838048539 -1.5801857115 0 3.1619974989 -1.2296349287 2.1286722276 0 4.0097429262 -1.9716436585 0.7478024584 0 5.9990538696 1.0743323141 0.2019557564 0 4.944392651 2.5150951111 0.2663849838 0 5.9218324031 1.7119079574 -2.6086574858 0 6.0920316842 0.0236480392 -2.0773131781 0 4.8669979919 0.4591697013 -3.2841191906 0 1.5440693525 0.1182611061 -1.7416152615 0 -0.7069287963 1.8901998759 2.2754253357 0 -0.8320674206 0.8300654695 -1.8688785606 0 0.6389384674 -1.7027107999 2.3857811877 0 0.0456164837 -3.678410119 -1.2348784428 0 -2.0640210071 -0.9308983819 0.3487958954 0 -4.5023597617 2.4287197146 -0.7676571388 0 -3.8853869454 -2.4619279077 -0.2673615728 0 -6.3510355063 0.8682013774 -1.3886916585 Gaussian 16 25-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/CONF118 #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 CONF118 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 2799.4875825843 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 -0.0563041847 0.000000 9.994435 0.000000 4.576809 10.388148 0.000000 3.016226 11.264203 2.259402 0.000000 5.045869 5.911629 6.353018 6.505840 0.000000 4.048297 8.699782 3.137027 3.676029 5.752918 0.000000 5.277562 8.371196 3.263380 4.521442 6.095951 1.359170 0.000000 5.042045 6.709458 4.946827 5.596050 5.032518 2.195447 2.265326 0.000000 3.205512 10.042892 1.408678 1.424506 5.708850 2.501446 3.196857 4.359020 0.000000 4.960869 11.310986 1.438123 2.347667 6.803554 4.495131 4.689028 6.260246 2.275012 0.000000 3.483160 9.957607 2.407049 2.394000 6.296209 1.450736 2.453053 3.597780 1.547935 3.591332 0.000000 4.256077 12.073355 2.306604 1.433632 7.207440 4.746170 5.314693 6.677917 2.319646 1.534898 3.514200 0.000000 2.772905 8.863113 2.431319 2.467091 4.184871 2.808712 3.480295 3.945833 1.536687 3.061747 2.537637 3.290691 0.000000 6.438443 12.263175 2.409290 3.645124 8.085426 5.500109 5.420902 7.283774 3.593496 1.513439 4.648212 2.582859 4.487535 0.000000 1.763786 8.710003 3.748849 3.055447 3.645017 3.445864 4.382980 4.181841 2.593450 4.229357 3.248236 4.082408 1.399181 5.719993 0.000000 4.044190 7.998643 2.747635 3.644040 3.667974 3.256840 3.411786 3.874511 2.520797 3.382656 3.433967 4.131352 1.400479 4.582132 2.389768 0.000000 2.685833 7.719765 4.864372 4.421283 2.369828 4.299552 5.075944 4.357140 3.866528 5.317924 4.450297 5.335464 2.438171 6.772157 1.392826 2.771702 0.000000 4.539019 6.904474 4.131055 4.848585 2.417081 4.146486 4.254578 4.061012 3.815496 4.662829 4.586550 5.370581 2.439578 5.829043 2.779339 1.386564 2.415418 0.000000 3.988614 6.734919 5.007003 5.154337 1.378230 4.578028 5.000232 4.275395 4.332524 5.492140 4.988767 5.875388 2.807156 6.814607 2.399979 2.394094 1.388328 1.392090 0.000000 3.889301 7.773712 4.258129 4.490017 5.095360 1.352905 2.213413 1.320487 3.404116 5.525286 2.520215 5.694282 3.162643 6.663810 3.306630 3.548090 3.806184 4.020077 4.112613 0.000000 5.708087 7.168737 4.384008 5.539732 5.659242 2.091787 1.321516 1.364647 4.184338 5.760425 3.481995 6.414670 4.040891 6.558297 4.695189 3.742572 5.050192 4.169074 4.790874 2.096276 0.000000 6.020198 4.528504 7.004368 7.425168 1.385754 5.999787 6.140574 4.797726 6.448027 7.637597 6.816822 8.177378 5.001504 8.833829 4.616104 4.303162 3.435275 3.007252 2.374406 5.206481 5.430954 0.000000 6.021972 4.028531 6.768281 7.331981 2.443188 5.244907 5.284992 3.687706 6.212017 7.635824 6.284870 8.203618 4.932304 8.791124 4.681667 4.269759 3.743959 3.216386 2.852604 4.339979 4.379924 1.394957 0.000000 7.292905 4.023570 8.239486 8.716546 2.359764 7.360942 7.414261 6.061718 7.761945 8.787687 8.190965 9.386600 6.296005 9.925162 5.909804 5.504813 4.664234 4.142871 3.587804 6.566969 6.641019 1.393125 2.423553 0.000000 7.308684 2.730497 7.841026 8.567625 3.696715 6.107455 5.955532 4.236092 7.375479 8.790829 7.300089 9.441286 6.193489 9.853940 6.021843 5.456015 5.125743 4.446569 4.230987 5.164123 4.847267 2.406485 1.393262 2.789696 0.000000 8.384736 2.730142 9.142110 9.778190 3.643596 7.998215 7.907046 6.410104 8.721011 9.809019 8.992968 10.485586 7.326245 10.879315 7.018425 6.469964 5.831111 5.158839 4.758646 7.137670 6.959151 2.409020 2.798134 1.390977 2.421240 0.000000 8.381519 1.761119 8.954286 9.701345 4.150812 7.442054 7.254728 5.620362 8.540785 9.799345 8.590610 10.499105 7.271163 10.836052 7.054943 6.437659 6.010756 5.271721 5.004134 6.526464 6.165589 2.767395 2.408280 2.403163 1.390591 1.392487 0.000000 4.956827 10.832095 2.072140 2.865258 6.117893 4.873135 5.046025 6.364020 2.681041 1.098081 4.161267 2.170136 2.885200 2.160503 3.975427 2.945711 4.856136 4.045662 4.884367 5.722322 5.943163 7.014679 7.182656 8.077369 8.372535 9.153078 9.273514 0.000000 2.873728 10.302278 3.292020 2.475912 6.472169 2.068088 3.314394 3.938196 2.148712 4.263899 1.088590 3.813908 2.931608 5.413514 3.185621 4.070610 4.409760 5.090487 5.212513 2.672824 4.148577 7.062485 6.560769 8.451937 7.611815 9.290111 8.909685 4.801686 0.000000 4.432419 10.728140 2.479121 2.764138 7.301829 2.083942 2.663477 4.256939 2.154156 3.644618 1.088631 3.602742 3.440447 4.391036 4.285757 4.201431 5.511637 5.442314 5.984698 3.323412 3.876230 7.779089 7.192867 9.139186 8.131253 9.894308 9.434315 4.434698 1.782148 0.000000 4.977921 12.976329 2.858956 2.064074 8.255737 5.216811 5.751873 7.290678 3.021278 2.189089 3.878764 1.094659 4.232689 2.669109 5.022064 5.086353 6.329384 6.377581 6.908789 6.274470 6.951402 9.189204 9.135463 10.422493 10.337076 11.490183 11.440696 3.047648 4.131512 3.678760 0.000000 4.316056 12.417809 3.211189 2.072715 7.207728 5.572404 6.206773 7.373437 3.086094 2.201844 4.383572 1.092576 3.676928 3.185621 4.223026 4.507577 5.359189 5.586312 5.951384 6.376830 7.219965 8.304617 8.503912 9.445504 9.803004 10.630068 10.779638 2.381222 4.546213 4.608271 1.786689 0.000000 6.942171 13.044553 3.359295 4.176795 8.614797 6.484519 6.476866 8.263456 4.387402 2.151236 5.554922 2.873938 5.176411 1.093420 6.299547 5.297324 7.316283 6.460851 7.385412 7.603159 7.592385 9.458640 9.544921 10.492683 10.652887 11.511375 11.573811 2.512350 6.221869 5.337646 2.883056 3.141077 0.000000 6.706553 12.793569 2.649651 3.761868 8.799296 5.474354 5.394498 7.404965 3.787571 2.151388 4.535352 2.819384 4.957585 1.092440 6.180639 5.203324 7.341275 6.526911 7.483527 6.737037 6.630432 9.499406 9.328198 10.653816 10.352577 11.562585 11.414302 3.066449 5.276943 4.037127 2.511503 3.607950 1.778065 0.000000 7.011737 11.812124 2.689381 4.406881 8.007998 5.623652 5.292546 7.197704 4.034688 2.154117 5.026872 3.514568 4.737504 1.091571 6.060461 4.510250 6.977613 5.665104 6.804992 6.767265 6.337163 8.632798 8.562628 9.655545 9.532546 10.527495 10.460635 2.487230 5.920929 4.785408 3.716543 4.103523 1.771518 1.773913 0.000000 4.901890 8.345204 2.322932 3.870384 4.551808 3.386101 3.170375 4.163896 2.665536 3.017854 3.556752 4.104595 2.133203 3.943203 3.365324 1.081711 3.852912 2.141512 3.376809 3.969163 3.661738 5.028159 4.890578 6.150295 5.925888 7.004001 6.895278 2.674772 4.406091 4.079761 4.953628 4.619424 4.738806 4.561316 3.679319 0.000000 2.804197 7.855865 5.845053 5.124626 2.583468 5.063668 5.943614 4.952289 4.744511 6.255974 5.203792 6.102129 3.418996 7.737690 2.158638 3.852912 1.081429 3.391350 2.141038 4.389956 5.829832 3.637242 4.046103 4.738478 5.370307 5.907768 6.162051 5.804538 4.972273 6.284462 7.066479 6.030271 8.235686 8.285904 8.001565 4.933901 0.000000 5.620225 6.372374 4.740546 5.768489 2.662466 4.831731 4.662958 4.484170 4.670385 5.248740 5.408775 6.156085 3.420980 6.229725 3.861680 2.154872 3.393243 1.082554 2.147605 4.715470 4.426270 2.891034 3.142596 3.786315 4.163349 4.672350 4.818066 4.572730 6.014593 6.175736 7.142285 6.384839 6.851283 6.974016 5.883861 2.483724 4.279579 0.000000 3.223047 8.061737 4.775045 4.492291 5.020712 2.139050 3.240006 2.148444 3.668347 5.904965 2.845961 5.823111 3.319945 7.167164 3.024627 3.977103 3.480992 4.343008 4.099093 1.079101 3.154861 5.262242 4.519032 6.625770 5.429543 7.275599 6.752784 6.069244 2.579871 3.757342 6.419649 6.388948 8.031999 7.255050 7.395809 4.601152 3.838300 5.165360 0.000000 6.733425 6.778120 5.065628 6.466910 6.086482 3.132320 2.100408 2.154797 5.076505 6.407102 4.469802 7.224813 4.894663 7.051008 5.608198 4.352079 5.834765 4.626375 5.364859 3.137247 1.079201 5.659071 4.542401 6.730277 4.742215 6.868637 5.972848 6.542808 5.198250 4.749566 7.752191 8.038116 8.091521 7.139613 6.675678 4.113011 6.625555 4.636662 4.167085 0.000000 5.236202 4.871143 5.959311 6.474053 2.726451 4.197579 4.329717 2.669925 5.329486 6.928728 5.268052 7.428725 4.157512 8.109930 3.956652 3.659220 3.254842 2.888914 2.611989 3.257250 3.469190 2.167938 1.082996 3.412452 2.140649 3.881015 3.384199 6.597060 5.528876 6.175189 8.309975 7.810219 8.916547 8.562614 7.947917 4.299869 3.675894 3.088168 3.471454 3.808860 0.000000 7.547129 4.888584 8.616290 8.987843 2.551282 8.041178 8.154606 6.932563 8.147455 9.001920 8.735605 9.565007 6.637377 10.142321 6.191118 5.872084 4.896872 4.491868 3.866509 7.312686 7.490941 2.140897 3.396502 1.082888 3.872403 2.158630 3.393326 8.199017 8.972996 9.701325 10.632695 9.503570 10.609754 10.942609 9.899322 6.545695 4.894451 4.152039 7.310666 7.628854 4.298720 0.000000 7.596707 2.871937 7.952961 8.754669 4.583267 5.914049 5.668906 3.854874 7.507727 9.031167 7.222746 9.684582 6.487716 10.041572 6.402643 5.813259 5.677084 5.000821 4.905225 4.949066 4.441386 3.388272 2.147284 3.872035 1.082351 3.401844 2.151688 8.731686 7.544876 7.975212 10.508452 10.149909 10.912567 10.440445 9.707620 6.189491 5.958975 4.767057 5.299537 4.227139 2.457860 4.954734 0.000000 9.366608 2.865349 10.121117 10.773696 4.510621 9.070898 8.949574 7.476904 9.736435 10.731064 10.055037 11.433724 8.323240 11.769638 8.005588 7.432679 6.781261 6.094929 5.701086 8.219810 7.995094 3.393657 3.880442 2.152413 3.399596 1.082334 2.150344 10.025537 10.357150 10.953313 12.453809 11.534220 12.362178 12.490692 11.384385 7.938491 6.806333 5.539950 8.349609 7.849362 4.963277 2.497700 4.292618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271701 0.0864861 0.0820138 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915592 -2044.94349915573 0.000000000192 -2044.94349916 2 2.038244206860e+03 -1.040691297038e+04 3.524293985960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759267278 LenY= 2758720418 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 4.4573 278.16 0.0150 0.000 105 106 0.68549 -2044.77969706 2 Singlet-A 4.6069 269.13 0.1349 0.000 105 107 0.69312 3 Singlet-A 4.9212 251.94 0.0135 0.000 102 107 -0.14008 103 109 0.11826 105 108 0.62574 4 Singlet-A 5.1157 242.36 0.0063 0.000 102 106 -0.19463 102 107 -0.15184 103 106 0.25661 103 107 0.14072 104 106 -0.36548 104 107 0.37999 105 106 0.10891 105 108 -0.17773 5 Singlet-A 5.3602 231.30 0.0703 0.000 103 106 -0.10617 104 106 -0.19589 104 107 -0.22809 105 109 0.59347 6 Singlet-A 5.4326 228.22 0.0103 0.000 101 106 0.14569 102 106 0.15407 104 106 -0.36649 104 107 -0.24563 105 109 -0.24375 105 110 0.41230 7 Singlet-A 5.4927 225.73 0.0642 0.000 101 106 -0.25525 102 106 -0.35619 103 106 -0.13999 104 106 0.19838 105 110 0.46040 8 Singlet-A 5.5885 221.86 0.1519 0.000 100 106 0.11707 101 106 0.36158 102 107 0.19519 103 106 0.32947 103 108 -0.11849 104 106 0.26014 105 109 0.13906 105 110 0.23600 9 Singlet-A 5.6201 220.61 0.0080 0.000 101 106 -0.18357 101 107 0.42633 102 106 -0.11148 102 107 0.18890 103 107 0.21699 104 107 -0.15963 105 111 -0.21785 105 112 -0.16856 105 113 -0.22101 10 Singlet-A 5.6298 220.23 0.0045 0.000 101 106 -0.15789 101 107 0.24827 102 107 0.13895 103 107 0.17160 105 111 0.33985 105 112 0.24454 105 113 0.36234 105 114 0.10599 105 115 0.11734 PT42314.500S Sun Jul 25 14:18:38 2021 GINC-FLEROVIO PAULAPLA 25-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF118 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=8.146e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9026463949 1.1919231461 3.0277865114 0 -6.518702774 -1.9912203945 -1.3123982354 0 3.7051378637 -0.1876610711 -0.9465002529 0 4.1422536786 0.772568589 1.0514457394 0 -2.2259406493 1.7860049579 0.1883096224 0 1.9334155893 -2.14955518 0.7425550165 0 1.771978349 -2.7705983168 -0.4556046105 0 -0.1700370572 -2.7776146268 0.7106834032 0 3.1871024554 -0.0203435735 0.3527369328 0 4.3779535231 1.0418300013 -1.2687875634 0 3.1355801782 -1.3994897715 1.0537401496 0 4.9723831421 1.4372181685 0.0899742381 0 1.7920463544 0.6229955223 0.3161277013 0 5.37668626 0.7925121797 -2.378234387 0 1.13282784 1.1281892497 1.4421456218 0 1.0564004839 0.5391337106 -0.8726248176 0 -0.2010728624 1.525852847 1.391768736 0 -0.2723962669 0.9280618271 -0.9474193454 0 -0.9018858883 1.4035516063 0.1995617474 0 0.7591672807 -2.1571434077 1.4144449392 0 0.5020323306 -3.1346270635 -0.4220685433 0 -3.1794294904 0.8508692251 -0.1814137743 0 -2.9925880446 -0.5233550124 -0.031404664 0 -4.3833714559 1.3571865647 -0.6661455266 0 -4.0218955294 -1.3943748377 -0.3821594327 0 -5.4118892223 0.4861080752 -1.0099352407 0 -5.2215315956 -0.8859987049 -0.8681333084 0 3.6307675965 1.7838048539 -1.5801857115 0 3.1619974989 -1.2296349287 2.1286722276 0 4.0097429262 -1.9716436585 0.7478024584 0 5.9990538696 1.0743323141 0.2019557564 0 4.944392651 2.5150951111 0.2663849838 0 5.9218324031 1.7119079574 -2.6086574858 0 6.0920316842 0.0236480392 -2.0773131781 0 4.8669979919 0.4591697013 -3.2841191906 0 1.5440693525 0.1182611061 -1.7416152615 0 -0.7069287963 1.8901998759 2.2754253357 0 -0.8320674206 0.8300654695 -1.8688785606 0 0.6389384674 -1.7027107999 2.3857811877 0 0.0456164837 -3.678410119 -1.2348784428 0 -2.0640210071 -0.9308983819 0.3487958954 0 -4.5023597617 2.4287197146 -0.7676571388 0 -3.8853869454 -2.4619279077 -0.2673615728 0 -6.3510355063 0.8682013774 -1.3886916585 Gaussian 16 25-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/CONF118 #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 CONF118 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 2799.4875825843 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 -0.0563041847 0.000000 9.994435 0.000000 4.576809 10.388148 0.000000 3.016226 11.264203 2.259402 0.000000 5.045869 5.911629 6.353018 6.505840 0.000000 4.048297 8.699782 3.137027 3.676029 5.752918 0.000000 5.277562 8.371196 3.263380 4.521442 6.095951 1.359170 0.000000 5.042045 6.709458 4.946827 5.596050 5.032518 2.195447 2.265326 0.000000 3.205512 10.042892 1.408678 1.424506 5.708850 2.501446 3.196857 4.359020 0.000000 4.960869 11.310986 1.438123 2.347667 6.803554 4.495131 4.689028 6.260246 2.275012 0.000000 3.483160 9.957607 2.407049 2.394000 6.296209 1.450736 2.453053 3.597780 1.547935 3.591332 0.000000 4.256077 12.073355 2.306604 1.433632 7.207440 4.746170 5.314693 6.677917 2.319646 1.534898 3.514200 0.000000 2.772905 8.863113 2.431319 2.467091 4.184871 2.808712 3.480295 3.945833 1.536687 3.061747 2.537637 3.290691 0.000000 6.438443 12.263175 2.409290 3.645124 8.085426 5.500109 5.420902 7.283774 3.593496 1.513439 4.648212 2.582859 4.487535 0.000000 1.763786 8.710003 3.748849 3.055447 3.645017 3.445864 4.382980 4.181841 2.593450 4.229357 3.248236 4.082408 1.399181 5.719993 0.000000 4.044190 7.998643 2.747635 3.644040 3.667974 3.256840 3.411786 3.874511 2.520797 3.382656 3.433967 4.131352 1.400479 4.582132 2.389768 0.000000 2.685833 7.719765 4.864372 4.421283 2.369828 4.299552 5.075944 4.357140 3.866528 5.317924 4.450297 5.335464 2.438171 6.772157 1.392826 2.771702 0.000000 4.539019 6.904474 4.131055 4.848585 2.417081 4.146486 4.254578 4.061012 3.815496 4.662829 4.586550 5.370581 2.439578 5.829043 2.779339 1.386564 2.415418 0.000000 3.988614 6.734919 5.007003 5.154337 1.378230 4.578028 5.000232 4.275395 4.332524 5.492140 4.988767 5.875388 2.807156 6.814607 2.399979 2.394094 1.388328 1.392090 0.000000 3.889301 7.773712 4.258129 4.490017 5.095360 1.352905 2.213413 1.320487 3.404116 5.525286 2.520215 5.694282 3.162643 6.663810 3.306630 3.548090 3.806184 4.020077 4.112613 0.000000 5.708087 7.168737 4.384008 5.539732 5.659242 2.091787 1.321516 1.364647 4.184338 5.760425 3.481995 6.414670 4.040891 6.558297 4.695189 3.742572 5.050192 4.169074 4.790874 2.096276 0.000000 6.020198 4.528504 7.004368 7.425168 1.385754 5.999787 6.140574 4.797726 6.448027 7.637597 6.816822 8.177378 5.001504 8.833829 4.616104 4.303162 3.435275 3.007252 2.374406 5.206481 5.430954 0.000000 6.021972 4.028531 6.768281 7.331981 2.443188 5.244907 5.284992 3.687706 6.212017 7.635824 6.284870 8.203618 4.932304 8.791124 4.681667 4.269759 3.743959 3.216386 2.852604 4.339979 4.379924 1.394957 0.000000 7.292905 4.023570 8.239486 8.716546 2.359764 7.360942 7.414261 6.061718 7.761945 8.787687 8.190965 9.386600 6.296005 9.925162 5.909804 5.504813 4.664234 4.142871 3.587804 6.566969 6.641019 1.393125 2.423553 0.000000 7.308684 2.730497 7.841026 8.567625 3.696715 6.107455 5.955532 4.236092 7.375479 8.790829 7.300089 9.441286 6.193489 9.853940 6.021843 5.456015 5.125743 4.446569 4.230987 5.164123 4.847267 2.406485 1.393262 2.789696 0.000000 8.384736 2.730142 9.142110 9.778190 3.643596 7.998215 7.907046 6.410104 8.721011 9.809019 8.992968 10.485586 7.326245 10.879315 7.018425 6.469964 5.831111 5.158839 4.758646 7.137670 6.959151 2.409020 2.798134 1.390977 2.421240 0.000000 8.381519 1.761119 8.954286 9.701345 4.150812 7.442054 7.254728 5.620362 8.540785 9.799345 8.590610 10.499105 7.271163 10.836052 7.054943 6.437659 6.010756 5.271721 5.004134 6.526464 6.165589 2.767395 2.408280 2.403163 1.390591 1.392487 0.000000 4.956827 10.832095 2.072140 2.865258 6.117893 4.873135 5.046025 6.364020 2.681041 1.098081 4.161267 2.170136 2.885200 2.160503 3.975427 2.945711 4.856136 4.045662 4.884367 5.722322 5.943163 7.014679 7.182656 8.077369 8.372535 9.153078 9.273514 0.000000 2.873728 10.302278 3.292020 2.475912 6.472169 2.068088 3.314394 3.938196 2.148712 4.263899 1.088590 3.813908 2.931608 5.413514 3.185621 4.070610 4.409760 5.090487 5.212513 2.672824 4.148577 7.062485 6.560769 8.451937 7.611815 9.290111 8.909685 4.801686 0.000000 4.432419 10.728140 2.479121 2.764138 7.301829 2.083942 2.663477 4.256939 2.154156 3.644618 1.088631 3.602742 3.440447 4.391036 4.285757 4.201431 5.511637 5.442314 5.984698 3.323412 3.876230 7.779089 7.192867 9.139186 8.131253 9.894308 9.434315 4.434698 1.782148 0.000000 4.977921 12.976329 2.858956 2.064074 8.255737 5.216811 5.751873 7.290678 3.021278 2.189089 3.878764 1.094659 4.232689 2.669109 5.022064 5.086353 6.329384 6.377581 6.908789 6.274470 6.951402 9.189204 9.135463 10.422493 10.337076 11.490183 11.440696 3.047648 4.131512 3.678760 0.000000 4.316056 12.417809 3.211189 2.072715 7.207728 5.572404 6.206773 7.373437 3.086094 2.201844 4.383572 1.092576 3.676928 3.185621 4.223026 4.507577 5.359189 5.586312 5.951384 6.376830 7.219965 8.304617 8.503912 9.445504 9.803004 10.630068 10.779638 2.381222 4.546213 4.608271 1.786689 0.000000 6.942171 13.044553 3.359295 4.176795 8.614797 6.484519 6.476866 8.263456 4.387402 2.151236 5.554922 2.873938 5.176411 1.093420 6.299547 5.297324 7.316283 6.460851 7.385412 7.603159 7.592385 9.458640 9.544921 10.492683 10.652887 11.511375 11.573811 2.512350 6.221869 5.337646 2.883056 3.141077 0.000000 6.706553 12.793569 2.649651 3.761868 8.799296 5.474354 5.394498 7.404965 3.787571 2.151388 4.535352 2.819384 4.957585 1.092440 6.180639 5.203324 7.341275 6.526911 7.483527 6.737037 6.630432 9.499406 9.328198 10.653816 10.352577 11.562585 11.414302 3.066449 5.276943 4.037127 2.511503 3.607950 1.778065 0.000000 7.011737 11.812124 2.689381 4.406881 8.007998 5.623652 5.292546 7.197704 4.034688 2.154117 5.026872 3.514568 4.737504 1.091571 6.060461 4.510250 6.977613 5.665104 6.804992 6.767265 6.337163 8.632798 8.562628 9.655545 9.532546 10.527495 10.460635 2.487230 5.920929 4.785408 3.716543 4.103523 1.771518 1.773913 0.000000 4.901890 8.345204 2.322932 3.870384 4.551808 3.386101 3.170375 4.163896 2.665536 3.017854 3.556752 4.104595 2.133203 3.943203 3.365324 1.081711 3.852912 2.141512 3.376809 3.969163 3.661738 5.028159 4.890578 6.150295 5.925888 7.004001 6.895278 2.674772 4.406091 4.079761 4.953628 4.619424 4.738806 4.561316 3.679319 0.000000 2.804197 7.855865 5.845053 5.124626 2.583468 5.063668 5.943614 4.952289 4.744511 6.255974 5.203792 6.102129 3.418996 7.737690 2.158638 3.852912 1.081429 3.391350 2.141038 4.389956 5.829832 3.637242 4.046103 4.738478 5.370307 5.907768 6.162051 5.804538 4.972273 6.284462 7.066479 6.030271 8.235686 8.285904 8.001565 4.933901 0.000000 5.620225 6.372374 4.740546 5.768489 2.662466 4.831731 4.662958 4.484170 4.670385 5.248740 5.408775 6.156085 3.420980 6.229725 3.861680 2.154872 3.393243 1.082554 2.147605 4.715470 4.426270 2.891034 3.142596 3.786315 4.163349 4.672350 4.818066 4.572730 6.014593 6.175736 7.142285 6.384839 6.851283 6.974016 5.883861 2.483724 4.279579 0.000000 3.223047 8.061737 4.775045 4.492291 5.020712 2.139050 3.240006 2.148444 3.668347 5.904965 2.845961 5.823111 3.319945 7.167164 3.024627 3.977103 3.480992 4.343008 4.099093 1.079101 3.154861 5.262242 4.519032 6.625770 5.429543 7.275599 6.752784 6.069244 2.579871 3.757342 6.419649 6.388948 8.031999 7.255050 7.395809 4.601152 3.838300 5.165360 0.000000 6.733425 6.778120 5.065628 6.466910 6.086482 3.132320 2.100408 2.154797 5.076505 6.407102 4.469802 7.224813 4.894663 7.051008 5.608198 4.352079 5.834765 4.626375 5.364859 3.137247 1.079201 5.659071 4.542401 6.730277 4.742215 6.868637 5.972848 6.542808 5.198250 4.749566 7.752191 8.038116 8.091521 7.139613 6.675678 4.113011 6.625555 4.636662 4.167085 0.000000 5.236202 4.871143 5.959311 6.474053 2.726451 4.197579 4.329717 2.669925 5.329486 6.928728 5.268052 7.428725 4.157512 8.109930 3.956652 3.659220 3.254842 2.888914 2.611989 3.257250 3.469190 2.167938 1.082996 3.412452 2.140649 3.881015 3.384199 6.597060 5.528876 6.175189 8.309975 7.810219 8.916547 8.562614 7.947917 4.299869 3.675894 3.088168 3.471454 3.808860 0.000000 7.547129 4.888584 8.616290 8.987843 2.551282 8.041178 8.154606 6.932563 8.147455 9.001920 8.735605 9.565007 6.637377 10.142321 6.191118 5.872084 4.896872 4.491868 3.866509 7.312686 7.490941 2.140897 3.396502 1.082888 3.872403 2.158630 3.393326 8.199017 8.972996 9.701325 10.632695 9.503570 10.609754 10.942609 9.899322 6.545695 4.894451 4.152039 7.310666 7.628854 4.298720 0.000000 7.596707 2.871937 7.952961 8.754669 4.583267 5.914049 5.668906 3.854874 7.507727 9.031167 7.222746 9.684582 6.487716 10.041572 6.402643 5.813259 5.677084 5.000821 4.905225 4.949066 4.441386 3.388272 2.147284 3.872035 1.082351 3.401844 2.151688 8.731686 7.544876 7.975212 10.508452 10.149909 10.912567 10.440445 9.707620 6.189491 5.958975 4.767057 5.299537 4.227139 2.457860 4.954734 0.000000 9.366608 2.865349 10.121117 10.773696 4.510621 9.070898 8.949574 7.476904 9.736435 10.731064 10.055037 11.433724 8.323240 11.769638 8.005588 7.432679 6.781261 6.094929 5.701086 8.219810 7.995094 3.393657 3.880442 2.152413 3.399596 1.082334 2.150344 10.025537 10.357150 10.953313 12.453809 11.534220 12.362178 12.490692 11.384385 7.938491 6.806333 5.539950 8.349609 7.849362 4.963277 2.497700 4.292618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271701 0.0864861 0.0820138 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= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.24D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1352 1352 1352 1352 1352 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94822332452 -2045.03354972934 -0.085326404816 -2045.03326329752 0.000286431820 -2045.03415601555 -0.000892718033 -2045.03420047689 -0.000044461345 -2045.03421504049 -0.000014563595 -2045.03421667445 -0.000001633961 -2045.03421677024 -0.000000095785 -2045.03421679206 -0.000000021822 -2045.03421679346 -0.000000001405 -2045.03421679336 0.000000000102 -2045.03421679375 -0.000000000387 -2045.03421679 12 2.037831355478e+03 -1.040707837460e+04 3.524781523932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2756516390 LenY= 2754599550 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. PT40661S Sun Jul 25 15:15:08 2021 GINC-FLEROVIO PAULAPLA 25-Jul-2021 0 Single Point difenoconazole_RS CONF118 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342168 RMSD=6.287e-09 Dipole=1.5907794,1.1026642,-0.3677288 Quadrupole=1.6316727,-2.9457754,1.3141027,-1.4518247,-2.8115838,-5.0170085 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9026463949 1.1919231461 3.0277865114 0 -6.518702774 -1.9912203945 -1.3123982354 0 3.7051378637 -0.1876610711 -0.9465002529 0 4.1422536786 0.772568589 1.0514457394 0 -2.2259406493 1.7860049579 0.1883096224 0 1.9334155893 -2.14955518 0.7425550165 0 1.771978349 -2.7705983168 -0.4556046105 0 -0.1700370572 -2.7776146268 0.7106834032 0 3.1871024554 -0.0203435735 0.3527369328 0 4.3779535231 1.0418300013 -1.2687875634 0 3.1355801782 -1.3994897715 1.0537401496 0 4.9723831421 1.4372181685 0.0899742381 0 1.7920463544 0.6229955223 0.3161277013 0 5.37668626 0.7925121797 -2.378234387 0 1.13282784 1.1281892497 1.4421456218 0 1.0564004839 0.5391337106 -0.8726248176 0 -0.2010728624 1.525852847 1.391768736 0 -0.2723962669 0.9280618271 -0.9474193454 0 -0.9018858883 1.4035516063 0.1995617474 0 0.7591672807 -2.1571434077 1.4144449392 0 0.5020323306 -3.1346270635 -0.4220685433 0 -3.1794294904 0.8508692251 -0.1814137743 0 -2.9925880446 -0.5233550124 -0.031404664 0 -4.3833714559 1.3571865647 -0.6661455266 0 -4.0218955294 -1.3943748377 -0.3821594327 0 -5.4118892223 0.4861080752 -1.0099352407 0 -5.2215315956 -0.8859987049 -0.8681333084 0 3.6307675965 1.7838048539 -1.5801857115 0 3.1619974989 -1.2296349287 2.1286722276 0 4.0097429262 -1.9716436585 0.7478024584 0 5.9990538696 1.0743323141 0.2019557564 0 4.944392651 2.5150951111 0.2663849838 0 5.9218324031 1.7119079574 -2.6086574858 0 6.0920316842 0.0236480392 -2.0773131781 0 4.8669979919 0.4591697013 -3.2841191906 0 1.5440693525 0.1182611061 -1.7416152615 0 -0.7069287963 1.8901998759 2.2754253357 0 -0.8320674206 0.8300654695 -1.8688785606 0 0.6389384674 -1.7027107999 2.3857811877 0 0.0456164837 -3.678410119 -1.2348784428 0 -2.0640210071 -0.9308983819 0.3487958954 0 -4.5023597617 2.4287197146 -0.7676571388 0 -3.8853869454 -2.4619279077 -0.2673615728 0 -6.3510355063 0.8682013774 -1.3886916585