Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization difenoconazole_RS CONF90 gas EM64L-G16RevC.01 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557071/Gau-21646.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557071/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF90/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF90 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 1.7315 1.7265 1.3951 1.4208 1.3906 1.4091 1.3577 1.3664 1.3362 1.4343 1.3416 1.3093 1.3078 1.3509 1.5325 1.528 1.5354 1.5141 1.0949 1.0899 1.0887 1.0905 1.0963 1.3929 1.393 1.0907 1.0897 1.091 1.3872 1.3816 1.0813 1.3873 1.0816 1.3869 1.0816 1.0785 1.0788 1.3886 1.3852 1.3842 1.0823 1.386 1.0817 1.3866 1.0809 1.385 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.6842 106.78 120.1183 121.5023 109.6714 128.6501 102.645 102.5599 106.1432 109.6195 111.6959 108.3958 111.0562 109.8182 103.1039 110.0314 108.9611 114.0524 110.6022 109.8237 112.1022 109.4186 108.0735 109.5274 109.6063 108.0172 103.6834 108.4097 111.3868 113.184 111.5455 108.5588 123.8371 119.3448 116.7885 111.4848 111.0915 110.1609 108.1321 108.2734 107.5636 121.8052 116.1717 122.0175 122.4005 118.8164 118.781 119.4608 119.4771 121.0616 119.3581 120.7374 119.9045 122.8614 117.1511 119.962 110.184 123.0888 126.7272 114.9368 121.79 123.2718 121.5404 118.0317 120.3629 119.7526 120.4912 119.7553 119.898 119.7644 120.3355 119.7756 120.0463 120.1763 119.6648 120.0975 120.2364 119.6708 119.7863 120.5426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -21.885 -138.7547 99.2938 2.8805 124.905 -114.6351 33.195 150.8822 -88.3943 -30.4958 -151.0316 89.5881 29.4764 -152.365 53.5254 -129.3972 -176.0765 -0.5065 94.8282 -143.4571 -26.0686 -79.828 41.8866 159.2751 0.5628 -179.4962 175.7255 -4.3335 0.3049 -179.2777 -0.3451 179.7166 0.0184 179.5941 56.5622 -65.0902 176.5694 -58.8815 179.4661 61.1257 179.6304 57.978 -60.3624 45.4544 -136.5907 163.737 -18.3081 -76.3826 101.5723 16.6363 133.8853 -103.3397 -102.6404 14.6086 137.3837 132.9902 -109.7609 13.0142 -63.5622 57.1198 176.2078 51.7143 172.3963 -68.5157 176.4997 -62.8183 56.2696 0.2037 179.3118 -177.7993 1.3088 -179.0875 0.3815 -0.9903 178.4786 178.4425 -1.8244 -0.713 179.0201 0.0759 -179.8801 -179.3932 0.6507 177.8485 -0.2602 -1.8803 -179.989 -177.6448 0.5699 2.3116 -179.4737 177.2749 -2.3775 0.2648 -179.3875 -176.8618 2.6095 0.2514 179.7227 -0.3827 -179.8946 179.2722 -0.2396 -0.6451 179.7657 179.8867 0.2975 -179.8259 -0.0135 -0.3146 179.4977 -179.6591 0.5288 -0.0704 -179.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2711.0106104701 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= 1.39D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.72D-07 NBFU= 709 Berny optimization. local minimum Step number 40 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00224 0.00346 0.00576 0.00616 0.00959 0.01242 0.01506 0.01686 0.02170 0.02217 0.02250 0.02254 0.02258 0.02260 0.02265 0.02270 0.02275 0.02278 0.02279 0.02281 0.02283 0.02286 0.02291 0.02303 0.02533 0.02555 0.02608 0.03364 0.03781 0.04316 0.04795 0.05149 0.05626 0.05681 0.05767 0.05813 0.06047 0.06548 0.06687 0.07835 0.09270 0.09710 0.10769 0.11185 0.11399 0.12857 0.14861 0.15467 0.15782 0.15823 0.15974 0.15987 0.15991 0.15999 0.16004 0.16015 0.16031 0.16047 0.16099 0.16327 0.18844 0.19209 0.21204 0.22015 0.22445 0.23033 0.23351 0.23623 0.24026 0.24249 0.24528 0.24847 0.24995 0.25296 0.26231 0.26986 0.28400 0.29681 0.30673 0.32069 0.32512 0.33595 0.33732 0.34220 0.34391 0.34592 0.34717 0.34835 0.34882 0.35069 0.35220 0.35729 0.35789 0.35810 0.35844 0.35884 0.35889 0.36177 0.36243 0.36352 0.37567 0.37722 0.39830 0.40980 0.41099 0.43038 0.43544 0.43745 0.44555 0.45442 0.47139 0.47798 0.48034 0.48062 0.48112 0.48397 0.48442 0.49846 0.51578 0.53062 0.53955 0.56398 0.58084 0.60089 0.67716 -8.37846129e-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 3.33389 3.32182 2.68575 2.73260 2.66711 2.70087 2.59745 2.61919 2.56810 2.73440 2.55494 2.49933 2.49439 2.57666 2.91457 2.90440 2.89688 2.87328 2.06596 2.05737 2.05800 2.05873 2.07240 2.64491 2.64644 2.06313 2.06181 2.06791 2.63245 2.62125 2.04526 2.63208 2.04242 2.63275 2.04571 2.03793 2.03953 2.63294 2.62642 2.62893 2.04673 2.63304 2.04616 2.63294 2.04517 2.62926 2.04509 1.91242 1.85687 2.09236 2.13178 1.91153 2.23895 1.78758 1.79179 1.85580 1.92915 1.93571 1.87993 1.94145 1.92022 1.78782 1.92861 1.86879 1.98730 1.94659 1.93591 1.97159 1.89353 1.88959 1.90781 1.89367 1.90686 1.79426 1.88165 1.92852 1.98463 1.95063 1.91922 2.16480 2.07872 2.03935 1.93099 1.92838 1.91984 1.89294 1.89788 1.89298 2.12983 2.02277 2.13054 2.13486 2.05923 2.08909 2.08130 2.09196 2.10992 2.08149 2.12021 2.08149 2.14917 2.03485 2.09863 1.92621 2.13944 2.21745 2.00764 2.12317 2.15234 2.10972 2.06190 2.10984 2.08751 2.09001 2.10567 2.08880 2.08172 2.11266 2.08352 2.10407 2.09557 2.08263 2.10431 2.09624 2.08366 2.08551 2.11402 -0.18384 -2.21945 1.92912 -0.19437 1.92885 -2.24414 0.51903 2.58732 -1.59024 -0.62754 -2.72905 1.45635 0.35411 -2.82262 1.09989 -2.10427 -3.10497 -0.00602 1.63204 -2.53304 -0.46552 -1.45835 0.65976 2.72728 0.00735 -3.12116 3.10294 -0.02557 0.00298 -3.12982 -0.00509 3.12269 0.00124 3.13387 0.83536 -1.27464 2.93058 -1.18523 2.98795 0.90999 2.97904 0.86903 -1.20892 0.86238 -2.30726 2.92402 -0.24562 -1.27743 1.83612 0.49329 2.52237 -1.57515 -1.58927 0.43981 2.62547 2.48676 -1.76734 0.41832 -1.14848 0.94808 3.03752 0.85223 2.94880 -1.24495 3.06496 -1.12166 0.96777 0.00446 3.13656 -3.10967 0.02243 -3.13269 0.00452 -0.01714 3.12006 3.11830 -0.02312 -0.01434 3.12742 0.00382 -3.13895 -3.13331 0.00710 3.10523 -0.00000 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0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33390 3.32183 2.68578 2.73259 2.66708 2.70088 2.59746 2.61920 2.56811 2.73440 2.55493 2.49933 2.49439 2.57667 2.91460 2.90438 2.89689 2.87329 2.06596 2.05737 2.05800 2.05873 2.07240 2.64492 2.64645 2.06313 2.06181 2.06791 2.63245 2.62125 2.04526 2.63209 2.04242 2.63275 2.04571 2.03793 2.03953 2.63294 2.62643 2.62894 2.04673 2.63304 2.04616 2.63293 2.04517 2.62927 2.04509 1.91241 1.85688 2.09237 2.13179 1.91153 2.23894 1.78758 1.79179 1.85580 1.92913 1.93569 1.87994 1.94147 1.92023 1.78784 1.92861 1.86879 1.98731 1.94658 1.93591 1.97159 1.89352 1.88960 1.90781 1.89367 1.90686 1.79426 1.88165 1.92851 1.98465 1.95064 1.91922 2.16480 2.07872 2.03935 1.93099 1.92838 1.91984 1.89295 1.89788 1.89299 2.12983 2.02278 2.13054 2.13486 2.05922 2.08909 2.08131 2.09196 2.10992 2.08150 2.12021 2.08148 2.14917 2.03486 2.09862 1.92621 2.13944 2.21745 2.00764 2.12317 2.15234 2.10972 2.06190 2.10984 2.08751 2.09001 2.10566 2.08880 2.08172 2.11266 2.08352 2.10406 2.09557 2.08263 2.10431 2.09624 2.08366 2.08550 2.11402 -0.18380 -2.21941 1.92917 -0.19439 1.92884 -2.24416 0.51899 2.58727 -1.59027 -0.62751 -2.72903 1.45638 0.35420 -2.82254 1.09999 -2.10418 -3.10498 -0.00604 1.63197 -2.53313 -0.46560 -1.45841 0.65968 2.72721 0.00735 -3.12116 3.10293 -0.02557 0.00300 -3.12982 -0.00508 3.12270 0.00121 3.13387 0.83540 -1.27460 2.93064 -1.18520 2.98799 0.91004 2.97905 0.86905 -1.20890 0.86242 -2.30721 2.92407 -0.24556 -1.27736 1.83619 0.49329 2.52236 -1.57515 -1.58928 0.43979 2.62547 2.48676 -1.76735 0.41833 -1.14848 0.94809 3.03753 0.85225 2.94882 -1.24493 3.06497 -1.12165 0.96779 0.00442 3.13654 -3.10971 0.02240 -3.13268 0.00452 -0.01712 3.12007 3.11833 -0.02310 -0.01433 3.12743 0.00383 -3.13895 -3.13329 0.00712 3.10523 0.00002 -0.03653 3.14144 -3.10244 0.00509 0.04031 -3.13535 3.08654 -0.05717 0.00925 -3.13446 -3.08149 0.05612 -0.00248 3.13514 -0.00792 -3.14115 3.13580 0.00257 -0.00548 3.13998 3.14016 0.00243 -3.14031 -0.00003 -0.00704 3.13324 -3.13614 0.00677 0.00161 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000599 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.173676e-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 1.7642 1.7578 1.4212 1.446 1.4114 1.4292 1.3745 1.386 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5423 1.5369 1.533 1.5205 1.0933 1.0887 1.089 1.0894 1.0967 1.3996 1.4004 1.0918 1.0911 1.0943 1.393 1.3871 1.0823 1.3928 1.0808 1.3932 1.0825 1.0784 1.0793 1.3933 1.3898 1.3912 1.0831 1.3933 1.0828 1.3933 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5737 106.3906 119.8836 122.1421 109.5226 128.2823 102.4209 102.6619 106.3293 110.5321 110.9083 107.7121 111.2372 110.0204 102.4348 110.5015 107.0736 113.8639 111.5312 110.9197 112.964 108.491 108.2656 109.3097 108.4992 109.2548 102.8037 107.8109 110.4963 113.7112 111.7631 109.9629 124.0338 119.1017 116.8462 110.6378 110.4879 109.9988 108.4573 108.7403 108.4599 122.0304 115.8965 122.0711 122.3184 117.985 119.6961 119.2499 119.8606 120.8895 119.2608 121.4789 119.2603 123.1384 116.5886 120.2424 110.3637 122.581 127.0505 115.0293 121.6488 123.3199 120.8782 118.138 120.8848 119.6055 119.7487 120.6458 119.6796 119.2737 121.0463 119.3768 120.5541 120.0674 119.326 120.568 120.1056 119.3848 119.4907 121.1245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.5332 -127.1648 110.5302 -11.1364 110.5148 -128.5799 29.738 148.2427 -91.1141 -35.9554 -156.3633 83.4426 20.289 -161.7239 63.0192 -120.5661 -177.9018 -0.3451 93.5089 -145.1327 -26.6725 -83.557 37.8014 156.2616 0.421 -178.8293 177.7854 -1.465 0.1707 -179.3255 -0.2918 178.9168 0.0708 179.5575 47.8625 -73.0318 167.91 -67.9089 171.1968 52.1386 170.6862 49.792 -69.2662 49.4107 -132.1961 167.5338 -14.0729 -73.1915 105.2017 28.2636 144.5213 -90.2496 -91.0585 25.1992 150.4283 142.4811 -101.2611 23.968 -65.8031 54.3212 174.037 48.8293 168.9535 -71.3306 175.6092 -64.2666 55.4493 0.2556 179.7115 -178.1709 1.285 -179.49 0.2588 -0.9823 178.7664 178.6656 -1.3246 -0.8216 179.1882 0.2192 -179.8485 -179.5254 0.407 177.9163 0.0 -2.0936 179.9901 -177.7561 0.2929 2.31 -179.641 176.8457 -3.2754 0.5297 -179.5914 -176.5563 3.2158 -0.1417 179.6304 -0.4541 -179.9747 179.6681 0.1475 -0.3142 179.9072 179.9178 0.1392 -179.9266 -0.0014 -0.4036 179.5215 -179.6872 0.3877 0.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522497021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.060746 0.000000 2.937018 10.678865 0.000000 4.510182 11.303016 2.226818 0.000000 5.062002 5.853331 6.376295 6.277453 0.000000 4.503358 11.763575 2.832478 2.828369 7.795419 0.000000 5.764220 12.756470 3.850102 3.126695 8.548345 1.336197 0.000000 6.019038 13.642058 4.103835 4.434592 9.858050 2.172784 2.242891 0.000000 3.162795 10.266521 1.395104 1.390551 5.690281 2.461677 3.305400 4.307498 0.000000 4.115758 11.615453 1.420840 2.316596 6.929277 3.721287 4.423008 4.611660 2.302275 0.000000 3.483181 10.417938 2.393853 2.372151 6.383801 1.434325 2.417772 3.568297 1.532474 3.532878 0.000000 4.881074 11.797417 2.316343 1.409097 6.620420 3.843232 4.179841 5.024058 2.247343 1.535403 3.544749 0.000000 2.735052 8.912759 2.420177 2.407333 4.164142 3.789756 4.622710 5.762683 1.528012 3.219564 2.504217 3.041548 0.000000 5.134237 12.938120 2.405204 3.285410 8.428586 3.914066 4.458076 4.025925 3.419437 1.514083 4.252791 2.558299 4.603060 0.000000 1.731504 7.778892 2.977194 3.709908 3.658940 4.567933 5.606984 6.449877 2.577850 3.942460 3.256091 4.170225 1.392905 5.286256 0.000000 3.996597 8.940555 3.588181 2.740819 3.608291 4.669654 5.209331 6.701706 2.522206 4.042188 3.421920 3.352819 1.393006 5.465552 2.372689 0.000000 2.653536 6.581714 4.313936 4.822814 2.410844 5.872095 6.847746 7.812658 3.854279 5.129310 4.499250 5.218625 2.431743 6.539573 1.387201 2.757154 0.000000 4.491494 7.939615 4.759947 4.112319 2.342137 5.947396 6.516409 8.019249 3.814275 5.207073 4.617398 4.583227 2.431422 6.686001 2.762246 1.381605 2.402088 0.000000 3.956495 6.680725 5.049932 4.980084 1.357733 6.460211 7.238200 8.508738 4.335225 5.663439 5.059794 5.385370 2.808174 7.150327 2.396241 2.389819 1.387308 1.386916 0.000000 4.719732 12.362340 3.052076 3.734512 8.684800 1.341617 2.189126 1.307782 3.271750 3.862146 2.502186 4.408838 4.644221 3.624884 5.207957 5.705321 6.569590 6.970516 7.341935 0.000000 6.490485 13.802443 4.430174 4.061635 9.718400 2.065322 1.309272 1.350901 4.246235 4.854497 3.445676 4.841650 5.679533 4.466667 6.583308 6.378077 7.890808 7.712708 8.386296 2.074510 0.000000 5.303799 4.488379 7.145295 7.308984 1.366424 8.485539 9.333579 10.528194 6.540191 7.848998 7.058583 7.713731 5.031955 9.311266 4.227299 4.718020 2.859250 3.559065 2.360598 9.299808 10.481122 0.000000 5.283975 3.984405 7.360408 7.553064 2.404230 8.302397 9.152484 10.353180 6.670908 8.264410 6.885841 8.169609 5.252406 9.667861 4.399992 5.075287 3.187266 4.082252 2.970337 9.123783 10.303044 1.388581 0.000000 6.109198 3.985123 8.059037 8.383735 2.358975 9.649743 10.551489 11.630456 7.612067 8.666352 8.241146 8.625768 6.110318 10.119022 5.209615 5.842424 3.827415 4.668932 3.461187 10.380796 11.660863 1.385155 2.406506 0.000000 6.071659 2.696952 8.436820 8.807379 3.658125 9.326969 10.231538 11.312828 7.836285 9.406734 7.944619 9.428828 6.471025 10.766746 5.486630 6.414918 4.312104 5.459843 4.298289 10.064024 11.340945 2.398309 1.384210 2.775677 0.000000 6.810631 2.697150 9.060137 9.534596 3.630542 10.550347 11.505377 12.499241 8.657721 9.768919 9.150205 9.832470 7.190608 11.181182 6.161900 7.041445 4.811256 5.914122 4.655016 11.223229 12.593219 2.398632 2.777902 1.385972 2.406868 0.000000 6.785437 1.726453 9.222350 9.716203 4.127050 10.396927 11.353029 12.345254 8.749420 10.097394 9.010814 10.186698 7.338897 11.471501 6.272688 7.279145 5.003613 6.236744 4.984131 11.070536 12.439198 2.761927 2.396915 2.395685 1.386648 1.385018 0.000000 4.094308 11.306711 2.056375 3.149464 6.678501 4.709492 5.489957 5.607460 2.996454 1.094939 4.347898 2.177037 3.476729 2.148434 3.936824 4.250879 4.954102 5.211708 5.509488 4.798972 5.931868 7.575918 8.133322 8.243605 9.243877 9.348603 9.796931 0.000000 2.808852 9.737780 2.690559 3.310852 6.252370 2.069908 3.234260 3.951828 2.157039 4.042619 1.089860 4.341628 2.717903 4.765957 2.978073 3.824052 4.184308 4.825965 4.973246 2.737129 4.098074 6.731816 6.431508 7.882095 7.363808 8.666069 8.427686 4.703745 0.000000 4.169076 10.336534 3.326955 2.635498 6.217691 2.052218 2.520549 4.193687 2.157216 4.330390 1.088746 3.995024 2.737986 5.126190 3.606026 3.253151 4.645351 4.368086 4.960848 3.318114 3.752197 6.919932 6.665568 8.191194 7.760010 9.108795 8.911236 5.137262 1.762722 0.000000 5.909707 12.863609 3.173801 2.036025 7.589845 4.212574 4.252957 5.046232 3.146004 2.205696 4.220315 1.090531 4.072079 2.626777 5.247253 4.251990 6.291245 5.477285 6.384605 4.704797 4.740847 8.727856 9.190752 9.642583 10.468842 10.873153 11.241109 2.876229 5.118796 4.602358 0.000000 5.045287 11.380898 2.951949 2.077006 5.983881 4.758176 5.122773 6.091702 2.771350 2.189868 4.209789 1.096260 3.009834 3.399234 4.072274 2.995519 4.883516 4.019793 4.856886 5.401257 5.883469 7.156332 7.767474 7.988676 9.059530 9.255186 9.728178 2.334809 4.925993 4.540141 1.775402 0.000000 5.539959 13.392312 2.714174 3.146306 8.864190 3.298534 3.618611 3.136131 3.441338 2.166039 3.953030 2.771428 4.835108 1.090694 5.660786 5.655911 6.975793 6.969451 7.543678 2.986549 3.475200 9.757635 10.003522 10.670898 11.117244 11.728548 11.926053 3.065718 4.585889 4.756460 2.623072 3.793615 0.000000 4.965063 12.900911 2.658580 4.100571 8.781716 4.215868 4.945702 4.081068 3.910520 2.160414 4.590146 3.498083 5.031345 1.089711 5.464413 6.069772 6.727285 7.232478 7.515146 3.625045 4.820393 9.542254 9.851749 10.290022 10.856589 11.264092 11.518652 2.514979 4.880184 5.579032 3.699898 4.268830 1.765461 0.000000 6.033913 13.670044 3.347827 3.906256 8.975048 4.892893 5.275515 4.872439 4.276638 2.149707 5.231500 2.879670 5.349836 1.090955 6.073657 6.051347 7.242530 7.223219 7.750337 4.634702 5.222936 9.927917 10.398132 10.668274 11.529116 11.780745 12.171331 2.460136 5.805494 6.033037 2.653382 3.546673 1.768046 1.759302 0.000000 4.866783 9.914594 3.857933 2.356194 4.465560 4.587204 4.856689 6.546165 2.690658 4.089230 3.541764 3.037955 2.135828 5.399065 3.355676 1.081311 3.838347 2.125235 3.364242 5.712930 6.037065 5.644316 5.993428 6.771964 7.349908 8.000708 8.244995 4.454236 4.203299 3.227194 3.731448 2.718648 5.456229 6.155937 5.896698 0.000000 2.752403 5.768279 4.985232 5.786629 2.690823 6.590250 7.656435 8.440884 4.714808 5.848347 5.255539 6.126748 3.401435 7.193261 2.137952 3.838601 1.081610 3.389392 2.154744 7.158333 8.640387 2.630243 2.881636 3.360345 3.745045 4.132871 4.286057 5.574207 4.760824 5.473575 7.212893 5.809509 7.688510 7.241853 7.910499 4.919836 0.000000 5.572728 8.256833 5.676230 4.721874 2.560414 6.721449 7.134389 8.793453 4.668344 5.984938 5.445010 5.156725 3.408956 7.445836 3.843784 2.146172 3.381755 1.081553 2.142191 7.818143 8.362186 3.845779 4.444437 4.886834 5.816787 6.162401 6.547830 5.993052 5.750258 5.057823 5.927718 4.491205 7.694752 8.079403 7.896029 2.455093 4.284783 0.000000 4.127149 11.912221 2.885028 4.181003 8.551794 2.131400 3.215361 2.135474 3.431369 3.825974 2.835531 4.694056 4.648430 3.612327 4.941644 5.872624 6.294108 7.053352 7.232156 1.078471 3.132404 9.064073 8.893769 10.061056 9.751888 10.834859 10.684905 4.591948 2.714609 3.806834 5.134451 5.610922 3.249993 3.322323 4.668438 6.061309 6.747952 7.987782 0.000000 7.559203 14.788986 5.405474 4.805517 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10.682942 10.261158 10.508165 6.836590 3.791309 4.907887 10.377239 12.891462 4.279503 0.000000 6.396365 2.841482 8.823332 9.200271 4.539632 9.426519 10.312653 11.376095 8.184881 9.896788 8.092389 9.939402 6.918319 11.200657 5.955979 6.935176 4.932967 6.093376 5.019946 10.150137 11.402632 3.379403 2.140725 3.856578 1.080909 3.385589 2.144290 9.823763 7.442114 7.859518 10.968926 9.665336 11.473796 11.260499 12.026179 7.836822 4.392040 6.473353 9.847644 12.339087 2.462548 4.938267 0.000000 7.600330 2.843554 9.856688 10.406216 4.499172 11.489195 12.469513 13.398645 9.539829 10.497815 10.102079 10.608413 8.079948 11.896118 7.028767 7.940157 5.691331 6.803793 5.554673 12.115633 13.535134 3.379114 3.858757 2.142807 3.386216 1.080858 2.143414 9.994012 9.613609 10.107355 11.643770 9.986230 12.504654 11.945998 12.447712 8.895941 4.968138 7.018069 11.683385 14.520638 4.940950 2.474332 4.277773 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4294281 0.0647250 0.0621584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.029804 0.000000 3.021919 10.704946 0.000000 4.584674 11.409722 2.267121 0.000000 5.114145 5.905223 6.405850 6.317795 0.000000 4.374690 11.856813 2.820449 2.944138 7.855720 0.000000 5.689991 13.007369 3.799659 3.235458 8.736637 1.358980 0.000000 5.778172 13.556161 4.110966 4.683027 9.890200 2.193693 2.265911 0.000000 3.203219 10.352485 1.421240 1.411371 5.723988 2.492781 3.350118 4.388351 0.000000 4.353873 11.800780 1.446031 2.315985 7.152292 3.598131 4.185748 4.515016 2.342640 0.000000 3.462919 10.577355 2.436455 2.386473 6.435685 1.446985 2.456206 3.600372 1.542326 3.508006 0.000000 5.010986 11.886825 2.322849 1.429238 6.708481 3.903149 4.193269 5.218891 2.274450 1.532964 3.561001 0.000000 2.773202 8.983319 2.437457 2.434267 4.189327 3.819751 4.724485 5.805232 1.536943 3.363438 2.522705 3.103587 0.000000 5.330448 13.100182 2.437811 3.165888 8.613895 3.529768 3.838511 3.686676 3.344202 1.520474 4.027016 2.558861 4.652287 0.000000 1.764218 7.798537 3.016430 3.751432 3.684820 4.529675 5.647229 6.369735 2.594045 4.154824 3.253625 4.265065 1.399628 5.431891 0.000000 4.042457 9.052479 3.587393 2.748482 3.628283 4.775087 5.416159 6.846961 2.533199 4.151469 3.473928 3.382300 1.400438 5.485848 2.385483 0.000000 2.683229 6.585007 4.346955 4.864987 2.433604 5.856762 6.931286 7.742331 3.875511 5.359239 4.513348 5.317195 2.443359 6.721721 1.393034 2.772718 0.000000 4.537083 8.051297 4.763581 4.127498 2.354667 6.045170 6.735701 8.138769 3.830822 5.355064 4.671055 4.628357 2.441795 6.763366 2.775220 1.387106 2.415712 0.000000 3.992607 6.740491 5.065307 5.008256 1.374512 6.501354 7.396984 8.528306 4.352870 5.863321 5.093556 5.460723 2.816969 7.296892 2.403467 2.398790 1.392839 1.393189 0.000000 4.474069 12.245411 3.090507 3.946754 8.655273 1.352014 2.214222 1.319974 3.337030 3.838229 2.519079 4.588310 4.645256 3.433703 5.095418 5.785014 6.459833 7.018054 7.303421 0.000000 6.337916 13.926675 4.392222 4.260167 9.868033 2.090279 1.322589 1.363512 4.316544 4.641469 3.486588 4.947693 5.771493 3.874609 6.580372 6.588054 7.921835 7.922196 8.510060 2.095357 0.000000 5.319092 4.520818 7.169020 7.371105 1.386014 8.553538 9.541663 10.520696 6.589018 8.058587 7.144498 7.800397 5.069665 9.487713 4.241122 4.773383 2.857313 3.615025 2.389290 9.237398 10.621485 0.000000 5.366342 4.020277 7.508858 7.725112 2.417532 8.488819 9.487513 10.447359 6.835327 8.567880 7.092149 8.361221 5.394080 9.908019 4.497024 5.234418 3.242567 4.220134 3.052606 9.161789 10.559898 1.393293 0.000000 6.042011 4.021526 7.958413 8.350504 2.381096 9.615816 10.654739 11.496444 7.562094 8.762730 8.244622 8.598595 6.058945 10.217725 5.144416 5.815617 3.768127 4.660035 3.441011 10.202364 11.683091 1.389844 2.420941 0.000000 6.120218 2.726665 8.564645 8.974976 3.680492 9.503830 10.562986 11.363862 7.991926 9.685020 8.157457 9.601968 6.599849 10.990496 5.562310 6.569020 4.346224 5.593840 4.369962 10.066285 11.575201 2.406610 1.391172 2.794065 0.000000 6.728519 2.726501 8.968433 9.524397 3.658474 10.529969 11.629645 12.343111 8.628269 9.864331 9.184050 9.814978 7.159551 11.277404 6.104387 7.045521 4.757377 5.936193 4.653643 11.029656 12.615635 2.406414 2.794996 1.393347 2.425111 0.000000 6.751163 1.757830 9.230036 9.790529 4.147555 10.466453 11.575126 12.269528 8.806243 10.272938 9.132173 10.255737 7.380778 11.621775 6.270988 7.355083 4.983178 6.312480 5.013645 10.954825 12.553454 2.762991 2.403808 2.403383 1.393289 1.391345 0.000000 4.463620 11.638786 2.052928 3.208064 7.112274 4.586060 5.259510 5.392927 3.108468 1.093259 4.391905 2.185258 3.763860 2.166591 4.321252 4.514490 5.383190 5.541483 5.912168 4.688626 5.654685 7.977709 8.616568 8.520822 9.688516 9.609823 10.134469 0.000000 2.758182 9.814682 2.791563 3.321214 6.203816 2.068410 3.265946 3.947542 2.162074 4.107920 1.088712 4.380728 2.668896 4.683107 2.905169 3.789724 4.112866 4.781392 4.909221 2.716084 4.116974 6.717822 6.530772 7.801757 7.478581 8.618149 8.461250 4.839136 0.000000 4.232844 10.692878 3.349760 2.557240 6.377890 2.065815 2.563899 4.224523 2.151901 4.254917 1.089047 3.939130 2.814890 4.794574 3.692683 3.365784 4.765371 4.507118 5.098523 3.331784 3.796615 7.149770 7.026776 8.351904 8.146130 9.319693 9.215430 5.173815 1.775755 0.000000 6.059021 12.933494 3.239212 2.045023 7.627792 4.341173 4.304903 5.401457 3.186083 2.209072 4.253014 1.089434 4.113891 2.665860 5.331167 4.232776 6.366257 5.465418 6.416385 5.019919 4.952166 8.775848 9.347283 9.580819 10.614966 10.826559 11.284727 2.837800 5.183784 4.512128 0.000000 5.082510 11.378749 2.847929 2.083997 6.028035 4.789216 5.175151 6.238242 2.731599 2.190731 4.188883 1.096669 3.002513 3.458441 4.087007 2.987371 4.912642 4.032299 4.883141 5.501781 6.003313 7.180025 7.887336 7.891500 9.150216 9.158780 9.712734 2.378659 4.888880 4.498184 1.790350 0.000000 5.616151 13.410958 2.749616 2.928165 8.857808 2.868102 2.884435 2.974410 3.270211 2.161931 3.614341 2.738859 4.742034 1.091761 5.653673 5.520674 6.985538 6.873237 7.508132 2.919586 2.894052 9.756321 10.067797 10.605256 11.177089 11.670466 11.921057 3.072006 4.401527 4.252792 2.680432 3.797299 0.000000 5.163962 13.079302 2.658318 3.973797 8.996856 3.690159 4.190107 3.431322 3.810147 2.159522 4.309423 3.490800 5.073682 1.091061 5.615488 6.093485 6.928536 7.323552 7.682021 3.193249 3.993983 9.744437 10.107040 10.423104 11.094158 11.390241 11.689997 2.537249 4.757490 5.218015 3.735283 4.308942 1.771046 0.000000 6.284078 13.913839 3.380536 3.813710 9.264978 4.533065 4.649581 4.520184 4.238707 2.155779 5.032911 2.902515 5.459682 1.094290 6.289817 6.138167 7.513356 7.383265 7.991262 4.451746 4.603423 10.202479 10.722050 10.870310 11.832885 11.973979 12.408525 2.476034 5.741880 5.718898 2.677107 3.684957 1.776818 1.773128 0.000000 4.904187 10.059080 3.830265 2.327542 4.493484 4.733440 5.110409 6.771645 2.683885 4.114026 3.596644 3.008339 2.134258 5.325781 3.363459 1.082303 3.854976 2.140770 3.380617 5.858965 6.318265 5.717173 6.176893 6.760108 7.535333 8.024593 8.348881 4.606491 4.179238 3.314755 3.643122 2.681155 5.240735 6.085760 5.875701 0.000000 2.778848 5.708684 5.030209 5.834759 2.708595 6.543770 7.704954 8.307025 4.739400 6.103156 5.261409 6.238493 3.414724 7.420988 2.146606 3.853443 1.080801 3.400117 2.157268 6.996471 8.619216 2.589865 2.858726 3.286737 3.698584 4.045488 4.205014 6.031647 4.688998 5.589488 7.308939 5.845784 7.742570 7.498577 8.232232 4.935679 0.000000 5.618942 8.386397 5.679324 4.740563 2.553813 6.860504 7.411408 8.975599 4.692843 6.117820 5.517202 5.194661 3.425527 7.510660 3.857689 2.159674 3.390729 1.082545 2.141780 7.912945 8.641538 3.901618 4.573794 4.890691 5.953209 6.201982 6.636724 6.300579 5.718247 5.211045 5.896587 4.513833 7.585443 8.159724 8.043964 2.488632 4.288230 0.000000 3.803654 11.627407 2.978405 4.385702 8.408991 2.135706 3.238968 2.149582 3.487457 3.923660 2.838418 4.905243 4.590370 3.689993 4.753051 5.873616 6.087540 7.003701 7.090141 1.078428 3.153879 8.867896 8.785980 9.747444 9.596982 10.492512 10.411100 4.582445 2.674417 3.805230 5.493860 5.699743 3.479783 3.213307 4.738158 6.131281 6.484796 7.976833 0.000000 7.412805 14.966531 5.349939 5.001545 10.806422 3.130764 2.100487 2.154235 5.256511 5.417622 4.475377 5.616016 6.721329 4.494166 7.602416 7.436009 8.932983 8.783726 9.455138 3.136565 1.079271 11.604311 11.545574 12.684040 12.581536 13.641026 13.581144 6.426769 5.152517 4.649692 5.431563 6.693046 3.460281 4.665326 5.036812 7.056341 9.660585 9.436947 4.166817 0.000000 5.158081 4.881644 7.153803 7.191504 2.654454 7.820693 8.752497 9.826754 6.331495 8.259470 6.422586 7.981834 4.962187 9.539246 4.215500 4.781818 3.157949 3.891504 2.942841 8.572739 9.858065 2.147536 1.083084 3.397291 2.155112 3.877988 3.391867 8.443561 5.880069 6.244055 8.934142 7.605119 9.588248 9.775497 10.391856 5.660727 3.029651 4.264372 8.284541 10.815128 0.000000 6.338953 4.887281 7.961242 8.329836 2.588591 9.855660 10.865225 11.711140 7.648335 8.607360 8.509308 8.409383 6.165296 10.094627 5.361713 5.843095 4.054911 4.688790 3.615381 10.441066 11.883825 2.139117 3.394280 1.082783 3.876656 2.161016 3.393599 8.264167 8.167222 8.655804 9.354717 7.605996 10.557269 10.340362 10.654832 6.729904 3.714537 4.839342 10.002456 12.868449 4.278761 0.000000 6.491887 2.860625 9.034007 9.441436 4.565677 9.691029 10.736597 11.507536 8.416589 10.236584 8.389383 10.181915 7.110076 11.470407 6.081767 7.148660 4.999041 6.269429 5.117244 10.231804 11.725475 3.392520 2.153461 3.876272 1.082257 3.402118 2.150233 10.319189 7.641324 8.333018 11.188840 9.819063 11.584431 11.536954 12.366283 8.089004 4.365436 6.648710 9.766422 12.719731 2.493420 4.958896 0.000000 7.477662 2.861821 9.698920 10.347287 4.533485 11.411149 12.533214 13.168186 9.460074 10.531597 10.090566 10.532140 8.008368 11.949252 6.937845 7.908766 5.619750 6.802169 5.540373 11.855849 13.488092 3.391692 3.877166 2.155531 3.402656 1.082213 2.148851 10.184426 9.528123 10.278748 11.539082 9.830369 12.411899 12.032584 12.600573 8.880763 4.876407 7.038781 11.275034 14.520765 4.960178 2.502146 4.290531 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307291 0.0642319 0.0608098 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= 711 711 711 711 711 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 2684.1921370446 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 -0.0519321453 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.3745565309 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 -0.0522661184 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.1415896026 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 -0.0524120916 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.8060837914 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 -0.0522789087 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.0789208354 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 -0.0523800101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.6262115134 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 -0.0524243301 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.3725868223 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 -0.0525465401 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.8063582766 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 -0.0526718417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.7770445191 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 -0.0528940343 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.6466232957 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 -0.0532891215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.1757286621 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 -0.0526050769 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5323713992 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 -0.0528850517 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2695.4751064813 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 -0.0536292751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2692.4378644948 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 -0.0530491228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.0945994300 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 -0.0525699209 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.3293715289 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 -0.0522636754 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5914504706 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 -0.0528936001 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5715274830 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 -0.0528907457 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5814167902 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 -0.0528921661 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5789160791 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 -0.0528918076 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.5807770827 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 -0.0528920745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.1978269253 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 -0.0532103105 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.7469304361 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 -0.0532735649 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2692.9662138619 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 -0.0531500566 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.8532506152 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 -0.0532547500 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.5750057995 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 -0.0531810686 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.6681122760 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 -0.0531901674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1037166996 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 -0.0532626107 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.0804410657 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 -0.0532541789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1014764323 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 -0.0532538720 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1133394753 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 -0.0532527943 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1444701173 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 -0.0532526604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.2027265329 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 -0.0532527103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.2826132180 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 -0.0532530595 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1465536895 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 -0.0532536522 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4176483551 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 -0.0532556649 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4278531811 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 -0.0532552946 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.1977863748 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 -0.0532544490 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2694.4441664643 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 -0.0532547273 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.32D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33072200918 -2044.57005986728 -0.239337858104 -2044.89192975114 -0.321869883855 -2044.91765298891 -0.025723237772 -2044.93641960338 -0.018766614468 -2044.93713662393 -0.000717020554 -2044.93725589826 -0.000119274331 -2044.93726381237 -0.000007914112 -2044.93726465338 -0.000000841006 -2044.93726480887 -0.000000155489 -2044.93726481997 -0.000000011096 -2044.93726482207 -0.000000002101 -2044.93726482234 -0.000000000270 -2044.93726482251 -0.000000000176 -2044.93726482225 0.000000000262 -2044.93726482256 -0.000000000307 -2044.93726482 16 2.039058216155e+03 -1.023014237352e+04 3.435188531770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 9.45359636e-01 1.23296380e+00 2.84455348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000375747 -0.012589746 -0.008782534 -0.012952592 -0.006181150 -0.003018303 -0.000352374 -0.011604045 -0.009584062 0.005480914 0.003237930 0.014096299 -0.000021163 0.012126875 0.002440530 -0.011250133 0.000945830 -0.005388462 0.000120228 0.009645611 0.016852059 0.011604479 -0.008862648 -0.005168808 -0.011520241 -0.002393431 0.005768632 0.006917376 0.006501086 -0.006511809 -0.007496973 -0.001495891 0.002743847 0.006373491 0.009728583 -0.004976617 -0.000367025 0.001064243 0.000617428 0.003945447 -0.002007124 -0.001329797 -0.001196152 0.004087790 0.002802830 0.003102684 0.003023876 0.003875209 -0.003804211 -0.001106251 -0.003701100 0.000751464 0.004227742 0.002866517 0.005673989 -0.003658931 0.001363713 -0.007870595 -0.005432922 -0.014161787 0.015801022 -0.002297114 0.008799023 -0.005796169 -0.003480206 -0.002623885 0.002021318 -0.002278413 0.004483391 0.000524902 0.004639962 -0.002508015 -0.000521083 -0.004475381 0.003314490 -0.002353710 0.002919400 -0.004146720 0.005493435 0.002745340 0.001335582 -0.001337346 -0.000258943 -0.000205869 0.000510537 0.000570174 -0.001647300 0.000878683 0.001638165 0.000073339 0.000154905 -0.000829530 0.000614212 -0.001790426 -0.000051283 0.000602258 -0.000853478 -0.000642685 0.001874977 -0.001487396 -0.001323154 -0.000844970 0.001069841 0.002099426 -0.000622078 0.001828172 -0.000702425 -0.000152014 -0.000389170 0.000515814 0.000629993 -0.001425001 0.000657772 0.000005483 -0.000504434 0.000932291 0.000024068 0.000406429 0.000021953 0.000446663 0.001448299 0.000542916 -0.000049665 0.001412271 0.000642710 0.000169099 -0.000799450 -0.000946041 0.000363731 -0.001055017 0.000101824 -0.000739577 0.016852059 0.005106164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.93851351863 -2044.94235214472 -0.003838626097 -2044.94234188610 0.000010258626 -2044.94239490209 -0.000053015995 -2044.94239783414 -0.000002932046 -2044.94239825699 -0.000000422848 -2044.94239834933 -0.000000092343 -2044.94239835307 -0.000000003735 -2044.94239835397 -0.000000000909 -2044.94239835430 -0.000000000326 -2044.94239835407 0.000000000229 -2044.94239835414 -0.000000000071 -2044.94239835 12 2.038246241569e+03 -1.019651472707e+04 3.418935175409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT440182.500S Mon Jul 19 09:17:09 2021 9.17508074e-01 1.27615595e+00 2.79333791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9423984 6.984E-9 2.201E-6 -7.5493135,2.2830095,5.266304,12.5455586,-5.9517244,-3.4195026 C01[X(C19H17Cl2N3O3)] -0.6024773 1.4430856 -0.3208544 0.000000766 -0.000000237 -0.000000823 -0.000000774 0.000000012 -0.000000233 0.000002151 -0.000000980 -0.000008580 -0.000004697 -0.000004971 -0.000000427 0.000001712 0.000003028 0.000001849 -0.000004444 -0.000001864 -0.000002691 0.000004920 0.000001024 -0.000000091 0.000002367 0.000000272 -0.000003129 -0.000001011 0.000011976 0.000008857 -0.000002163 -0.000001555 0.000002949 0.000002877 -0.000006315 0.000001229 0.000001734 0.000002810 -0.000003469 0.000004595 -0.000003222 -0.000001053 0.000000636 -0.000001765 -0.000001113 -0.000000155 0.000000031 0.000000159 -0.000001143 0.000001248 -0.000000156 0.000000785 -0.000000758 -0.000001039 0.000001015 -0.000000438 0.000000778 -0.000001643 -0.000000912 0.000001790 -0.000002226 0.000002273 0.000001107 -0.000002021 -0.000001455 0.000002483 -0.000002787 -0.000001710 -0.000001494 0.000000809 0.000002103 0.000001007 0.000000022 0.000000303 0.000000679 -0.000001456 -0.000000968 -0.000000534 -0.000000645 0.000001317 -0.000000466 0.000000655 -0.000000568 0.000001136 0.000000219 0.000000745 -0.000000195 -0.000000393 0.000000007 -0.000000745 -0.000000762 -0.000000161 -0.000000430 -0.000000361 -0.000000128 0.000000750 0.000000115 0.000000290 0.000001048 0.000000056 0.000000493 -0.000000147 -0.000000287 0.000000618 -0.000000590 -0.000000180 0.000000771 0.000000163 0.000000207 -0.000000467 0.000000707 0.000000799 0.000000236 0.000000228 -0.000000017 -0.000000024 0.000000457 -0.000000122 -0.000000408 -0.000000863 0.000000319 -0.000000513 -0.000000771 0.000000253 -0.000000519 0.000000237 0.000000336 0.000000331 0.000000888 0.000000141 -0.000000202 0.000000064 -0.000000204 0.000000253 0.000000473 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-DEPAZ09 PAULAPLA Optimization difenoconazole_RS CONF90 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 CONF90 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/CONF90/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 1.7642 1.7578 1.4212 1.446 1.4114 1.4292 1.3745 1.386 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5423 1.5369 1.533 1.5205 1.0933 1.0887 1.089 1.0894 1.0967 1.3996 1.4004 1.0918 1.0911 1.0943 1.393 1.3871 1.0823 1.3928 1.0808 1.3932 1.0825 1.0784 1.0793 1.3933 1.3898 1.3912 1.0831 1.3933 1.0828 1.3933 1.0823 1.3913 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -10.5332 -127.1648 110.5302 -11.1364 110.5148 -128.5799 29.738 148.2427 -91.1141 -35.9554 -156.3633 83.4426 20.289 -161.7239 63.0192 -120.5661 -177.9018 -0.3451 93.5089 -145.1327 -26.6725 -83.557 37.8014 156.2616 0.421 -178.8293 177.7854 -1.465 0.1707 -179.3255 -0.2918 178.9168 0.0708 179.5575 47.8625 -73.0318 167.91 -67.9089 171.1968 52.1386 170.6862 49.792 -69.2662 49.4107 -132.1961 167.5338 -14.0729 -73.1915 105.2017 28.2636 144.5213 -90.2496 -91.0585 25.1992 150.4283 142.4811 -101.2611 23.968 -65.8031 54.3212 174.037 48.8293 168.9535 -71.3306 175.6092 -64.2666 55.4493 0.2556 179.7115 -178.1709 1.285 -179.49 0.2588 -0.9823 178.7664 178.6656 -1.3246 -0.8216 179.1882 0.2192 -179.8485 -179.5254 0.407 177.9163 0.0 -2.0936 179.9901 -177.7561 0.2929 2.31 -179.641 176.8457 -3.2754 0.5297 -179.5914 -176.5563 3.2158 -0.1417 179.6304 -0.4541 -179.9747 179.6681 0.1475 -0.3142 179.9072 179.9178 0.1392 -179.9266 -0.0014 -0.4036 179.5215 -179.6872 0.3877 0.0924 -179.8327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00226 0.00294 0.00408 0.00537 0.00828 0.01036 0.01212 0.01272 0.01424 0.01692 0.01739 0.01787 0.01822 0.01839 0.02123 0.02154 0.02303 0.02342 0.02481 0.02506 0.02602 0.02712 0.02769 0.02941 0.02963 0.03095 0.03550 0.03666 0.03793 0.04255 0.04392 0.04442 0.04513 0.04870 0.05016 0.05674 0.05896 0.06144 0.06722 0.07251 0.08479 0.09106 0.09559 0.10385 0.10683 0.10799 0.10807 0.10951 0.11196 0.11557 0.11576 0.11632 0.11710 0.11992 0.12209 0.12307 0.12425 0.14581 0.14979 0.15524 0.16107 0.16165 0.17094 0.17615 0.17772 0.18183 0.19377 0.19511 0.19690 0.20527 0.20837 0.21809 0.22016 0.23307 0.23449 0.24169 0.24549 0.24838 0.25130 0.25535 0.25972 0.27836 0.29106 0.29419 0.29968 0.30638 0.31570 0.32075 0.32829 0.33146 0.33394 0.33790 0.34085 0.34335 0.34392 0.34577 0.34983 0.35811 0.35860 0.35929 0.36110 0.36211 0.36242 0.36356 0.36612 0.36786 0.37161 0.37343 0.38117 0.40762 0.41115 0.41223 0.42374 0.43071 0.44523 0.45853 0.45952 0.46434 0.46758 0.48587 0.50844 0.51029 0.52025 0.52120 0.60094 Angle between quadratic step and forces= 67.90 degrees. 1 2 0.00009240 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 3.33389 3.32182 2.68575 2.73260 2.66711 2.70087 2.59745 2.61919 2.56810 2.73440 2.55494 2.49933 2.49439 2.57666 2.91457 2.90440 2.89688 2.87328 2.06596 2.05737 2.05800 2.05873 2.07240 2.64491 2.64644 2.06313 2.06181 2.06791 2.63245 2.62125 2.04526 2.63208 2.04242 2.63275 2.04571 2.03793 2.03953 2.63294 2.62642 2.62893 2.04673 2.63304 2.04616 2.63294 2.04517 2.62926 2.04509 1.91242 1.85687 2.09236 2.13178 1.91153 2.23895 1.78758 1.79179 1.85580 1.92915 1.93571 1.87993 1.94145 1.92022 1.78782 1.92861 1.86879 1.98730 1.94659 1.93591 1.97159 1.89353 1.88959 1.90781 1.89367 1.90686 1.79426 1.88165 1.92852 1.98463 1.95063 1.91922 2.16480 2.07872 2.03935 1.93099 1.92838 1.91984 1.89294 1.89788 1.89298 2.12983 2.02277 2.13054 2.13486 2.05923 2.08909 2.08130 2.09196 2.10992 2.08149 2.12021 2.08149 2.14917 2.03485 2.09863 1.92621 2.13944 2.21745 2.00764 2.12317 2.15234 2.10972 2.06190 2.10984 2.08751 2.09001 2.10567 2.08880 2.08172 2.11266 2.08352 2.10407 2.09557 2.08263 2.10431 2.09624 2.08366 2.08551 2.11402 -0.18384 -2.21945 1.92912 -0.19437 1.92885 -2.24414 0.51903 2.58732 -1.59024 -0.62754 -2.72905 1.45635 0.35411 -2.82262 1.09989 -2.10427 -3.10497 -0.00602 1.63204 -2.53304 -0.46552 -1.45835 0.65976 2.72728 0.00735 -3.12116 3.10294 -0.02557 0.00298 -3.12982 -0.00509 3.12269 0.00124 3.13387 0.83536 -1.27464 2.93058 -1.18523 2.98795 0.90999 2.97904 0.86903 -1.20892 0.86238 -2.30726 2.92402 -0.24562 -1.27743 1.83612 0.49329 2.52237 -1.57515 -1.58927 0.43981 2.62547 2.48676 -1.76734 0.41832 -1.14848 0.94808 3.03752 0.85223 2.94880 -1.24495 3.06496 -1.12166 0.96777 0.00446 3.13656 -3.10967 0.02243 -3.13269 0.00452 -0.01714 3.12006 3.11830 -0.02312 -0.01434 3.12742 0.00382 -3.13895 -3.13331 0.00710 3.10523 -0.00000 -0.03654 3.14142 -3.10243 0.00511 0.04032 -3.13533 3.08654 -0.05717 0.00924 -3.13446 -3.08149 0.05613 -0.00247 3.13514 -0.00793 -3.14115 3.13580 0.00257 -0.00548 3.13997 3.14016 0.00243 -3.14031 -0.00003 -0.00704 3.13324 -3.13613 0.00677 0.00161 -3.13867 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 3.33389 3.32182 2.68579 2.73259 2.66707 2.70088 2.59746 2.61920 2.56811 2.73439 2.55493 2.49933 2.49439 2.57667 2.91460 2.90438 2.89688 2.87328 2.06596 2.05737 2.05800 2.05873 2.07240 2.64492 2.64645 2.06313 2.06181 2.06791 2.63245 2.62125 2.04526 2.63209 2.04242 2.63275 2.04571 2.03793 2.03953 2.63294 2.62642 2.62894 2.04673 2.63305 2.04616 2.63293 2.04517 2.62927 2.04509 1.91241 1.85688 2.09235 2.13179 1.91153 2.23894 1.78758 1.79179 1.85580 1.92914 1.93569 1.87994 1.94147 1.92022 1.78784 1.92862 1.86879 1.98731 1.94657 1.93590 1.97160 1.89353 1.88960 1.90781 1.89366 1.90685 1.79426 1.88165 1.92852 1.98464 1.95064 1.91922 2.16480 2.07872 2.03935 1.93100 1.92837 1.91984 1.89294 1.89787 1.89299 2.12983 2.02277 2.13054 2.13486 2.05922 2.08909 2.08131 2.09196 2.10992 2.08150 2.12021 2.08148 2.14918 2.03485 2.09862 1.92621 2.13944 2.21744 2.00764 2.12317 2.15233 2.10971 2.06191 2.10984 2.08751 2.09001 2.10567 2.08880 2.08172 2.11266 2.08352 2.10407 2.09557 2.08263 2.10431 2.09624 2.08366 2.08550 2.11402 -0.18382 -2.21943 1.92915 -0.19437 1.92886 -2.24414 0.51900 2.58729 -1.59025 -0.62752 -2.72904 1.45637 0.35409 -2.82265 1.10004 -2.10413 -3.10497 -0.00604 1.63199 -2.53309 -0.46557 -1.45837 0.65973 2.72725 0.00735 -3.12116 3.10293 -0.02559 0.00300 -3.12982 -0.00508 3.12270 0.00121 3.13387 0.83538 -1.27462 2.93061 -1.18522 2.98797 0.91002 2.97902 0.86902 -1.20893 0.86239 -2.30724 2.92403 -0.24560 -1.27739 1.83616 0.49328 2.52235 -1.57516 -1.58930 0.43977 2.62545 2.48676 -1.76736 0.41832 -1.14849 0.94808 3.03752 0.85224 2.94882 -1.24493 3.06495 -1.12166 0.96777 0.00445 3.13656 -3.10969 0.02242 -3.13270 0.00451 -0.01714 3.12006 3.11832 -0.02311 -0.01433 3.12742 0.00383 -3.13894 -3.13330 0.00712 3.10521 0.00000 -0.03655 3.14143 -3.10242 0.00511 0.04032 -3.13534 3.08654 -0.05717 0.00925 -3.13446 -3.08149 0.05613 -0.00248 3.13514 -0.00793 -3.14116 3.13580 0.00258 -0.00549 3.13997 3.14016 0.00243 -3.14031 -0.00002 -0.00704 3.13324 -3.13613 0.00677 0.00161 -3.13867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000388 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.851758e-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 1.7642 1.7578 1.4212 1.446 1.4114 1.4292 1.3745 1.386 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5423 1.5369 1.533 1.5205 1.0933 1.0887 1.089 1.0894 1.0967 1.3996 1.4004 1.0918 1.0911 1.0943 1.393 1.3871 1.0823 1.3928 1.0808 1.3932 1.0825 1.0784 1.0793 1.3933 1.3898 1.3912 1.0831 1.3933 1.0828 1.3933 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5737 106.3906 119.8836 122.1421 109.5226 128.2823 102.4209 102.6619 106.3293 110.5321 110.9083 107.7121 111.2372 110.0204 102.4348 110.5015 107.0736 113.8639 111.5312 110.9197 112.964 108.491 108.2656 109.3097 108.4992 109.2548 102.8037 107.8109 110.4963 113.7112 111.7631 109.9629 124.0338 119.1017 116.8462 110.6378 110.4879 109.9988 108.4573 108.7403 108.4599 122.0304 115.8965 122.0711 122.3184 117.985 119.6961 119.2499 119.8606 120.8895 119.2608 121.4789 119.2603 123.1384 116.5886 120.2424 110.3637 122.581 127.0505 115.0293 121.6488 123.3199 120.8782 118.138 120.8848 119.6055 119.7487 120.6458 119.6796 119.2737 121.0463 119.3768 120.5541 120.0674 119.326 120.568 120.1056 119.3848 119.4907 121.1245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.5332 -127.1648 110.5302 -11.1364 110.5148 -128.5799 29.738 148.2427 -91.1141 -35.9554 -156.3633 83.4426 20.289 -161.7239 63.0192 -120.5661 -177.9018 -0.3451 93.5089 -145.1327 -26.6725 -83.557 37.8014 156.2616 0.421 -178.8293 177.7854 -1.465 0.1707 -179.3255 -0.2918 178.9168 0.0708 179.5575 47.8625 -73.0318 167.91 -67.9089 171.1968 52.1386 170.6862 49.792 -69.2662 49.4107 -132.1961 167.5338 -14.0729 -73.1915 105.2017 28.2636 144.5213 -90.2496 -91.0585 25.1992 150.4283 142.4811 -101.2611 23.968 -65.8031 54.3212 174.037 48.8293 168.9535 -71.3306 175.6092 -64.2666 55.4493 0.2556 179.7115 -178.1709 1.285 -179.49 0.2588 -0.9823 178.7664 178.6656 -1.3246 -0.8216 179.1882 0.2192 -179.8485 -179.5254 0.407 177.9163 0.0 -2.0936 179.9901 -177.7561 0.2929 2.31 -179.641 176.8457 -3.2754 0.5297 -179.5914 -176.5563 3.2158 -0.1417 179.6304 -0.4541 -179.9747 179.6681 0.1475 -0.3142 179.9072 179.9178 0.1392 -179.9266 -0.0014 -0.4036 179.5215 -179.6872 0.3877 0.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2694.4441664643 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 -0.0532547273 0.000000 8.029804 0.000000 3.021919 10.704946 0.000000 4.584674 11.409722 2.267121 0.000000 5.114145 5.905223 6.405850 6.317795 0.000000 4.374690 11.856813 2.820449 2.944138 7.855720 0.000000 5.689991 13.007369 3.799659 3.235458 8.736637 1.358980 0.000000 5.778172 13.556161 4.110966 4.683027 9.890200 2.193693 2.265911 0.000000 3.203219 10.352485 1.421240 1.411371 5.723988 2.492781 3.350118 4.388351 0.000000 4.353873 11.800780 1.446031 2.315985 7.152292 3.598131 4.185748 4.515016 2.342640 0.000000 3.462919 10.577355 2.436455 2.386473 6.435685 1.446985 2.456206 3.600372 1.542326 3.508006 0.000000 5.010986 11.886825 2.322849 1.429238 6.708481 3.903149 4.193269 5.218891 2.274450 1.532964 3.561001 0.000000 2.773202 8.983319 2.437457 2.434267 4.189327 3.819751 4.724485 5.805232 1.536943 3.363438 2.522705 3.103587 0.000000 5.330448 13.100182 2.437811 3.165888 8.613895 3.529768 3.838511 3.686676 3.344202 1.520474 4.027016 2.558861 4.652287 0.000000 1.764218 7.798537 3.016430 3.751432 3.684820 4.529675 5.647229 6.369735 2.594045 4.154824 3.253625 4.265065 1.399628 5.431891 0.000000 4.042457 9.052479 3.587393 2.748482 3.628283 4.775087 5.416159 6.846961 2.533199 4.151469 3.473928 3.382300 1.400438 5.485848 2.385483 0.000000 2.683229 6.585007 4.346955 4.864987 2.433604 5.856762 6.931286 7.742331 3.875511 5.359239 4.513348 5.317195 2.443359 6.721721 1.393034 2.772718 0.000000 4.537083 8.051297 4.763581 4.127498 2.354667 6.045170 6.735701 8.138769 3.830822 5.355064 4.671055 4.628357 2.441795 6.763366 2.775220 1.387106 2.415712 0.000000 3.992607 6.740491 5.065307 5.008256 1.374512 6.501354 7.396984 8.528306 4.352870 5.863321 5.093556 5.460723 2.816969 7.296892 2.403467 2.398790 1.392839 1.393189 0.000000 4.474069 12.245411 3.090507 3.946754 8.655273 1.352014 2.214222 1.319974 3.337030 3.838229 2.519079 4.588310 4.645256 3.433703 5.095418 5.785014 6.459833 7.018054 7.303421 0.000000 6.337916 13.926675 4.392222 4.260167 9.868033 2.090279 1.322589 1.363512 4.316544 4.641469 3.486588 4.947693 5.771493 3.874609 6.580372 6.588054 7.921835 7.922196 8.510060 2.095357 0.000000 5.319092 4.520818 7.169020 7.371105 1.386014 8.553538 9.541663 10.520696 6.589018 8.058587 7.144498 7.800397 5.069665 9.487713 4.241122 4.773383 2.857313 3.615025 2.389290 9.237398 10.621485 0.000000 5.366342 4.020277 7.508858 7.725112 2.417532 8.488819 9.487513 10.447359 6.835327 8.567880 7.092149 8.361221 5.394080 9.908019 4.497024 5.234418 3.242567 4.220134 3.052606 9.161789 10.559898 1.393293 0.000000 6.042011 4.021526 7.958413 8.350504 2.381096 9.615816 10.654739 11.496444 7.562094 8.762730 8.244622 8.598595 6.058945 10.217725 5.144416 5.815617 3.768127 4.660035 3.441011 10.202364 11.683091 1.389844 2.420941 0.000000 6.120218 2.726665 8.564645 8.974976 3.680492 9.503830 10.562986 11.363862 7.991926 9.685020 8.157457 9.601968 6.599849 10.990496 5.562310 6.569020 4.346224 5.593840 4.369962 10.066285 11.575201 2.406610 1.391172 2.794065 0.000000 6.728519 2.726501 8.968433 9.524397 3.658474 10.529969 11.629645 12.343111 8.628269 9.864331 9.184050 9.814978 7.159551 11.277404 6.104387 7.045521 4.757377 5.936193 4.653643 11.029656 12.615635 2.406414 2.794996 1.393347 2.425111 0.000000 6.751163 1.757830 9.230036 9.790529 4.147555 10.466453 11.575126 12.269528 8.806243 10.272938 9.132173 10.255737 7.380778 11.621775 6.270988 7.355083 4.983178 6.312480 5.013645 10.954825 12.553454 2.762991 2.403808 2.403383 1.393289 1.391345 0.000000 4.463620 11.638786 2.052928 3.208064 7.112274 4.586060 5.259510 5.392927 3.108468 1.093259 4.391905 2.185258 3.763860 2.166591 4.321252 4.514490 5.383190 5.541483 5.912168 4.688626 5.654685 7.977709 8.616568 8.520822 9.688516 9.609823 10.134469 0.000000 2.758182 9.814682 2.791563 3.321214 6.203816 2.068410 3.265946 3.947542 2.162074 4.107920 1.088712 4.380728 2.668896 4.683107 2.905169 3.789724 4.112866 4.781392 4.909221 2.716084 4.116974 6.717822 6.530772 7.801757 7.478581 8.618149 8.461250 4.839136 0.000000 4.232844 10.692878 3.349760 2.557240 6.377890 2.065815 2.563899 4.224523 2.151901 4.254917 1.089047 3.939130 2.814890 4.794574 3.692683 3.365784 4.765371 4.507118 5.098523 3.331784 3.796615 7.149770 7.026776 8.351904 8.146130 9.319693 9.215430 5.173815 1.775755 0.000000 6.059021 12.933494 3.239212 2.045023 7.627792 4.341173 4.304903 5.401457 3.186083 2.209072 4.253014 1.089434 4.113891 2.665860 5.331167 4.232776 6.366257 5.465418 6.416385 5.019919 4.952166 8.775848 9.347283 9.580819 10.614966 10.826559 11.284727 2.837800 5.183784 4.512128 0.000000 5.082510 11.378749 2.847929 2.083997 6.028035 4.789216 5.175151 6.238242 2.731599 2.190731 4.188883 1.096669 3.002513 3.458441 4.087007 2.987371 4.912642 4.032299 4.883141 5.501781 6.003313 7.180025 7.887336 7.891500 9.150216 9.158780 9.712734 2.378659 4.888880 4.498184 1.790350 0.000000 5.616151 13.410958 2.749616 2.928165 8.857808 2.868102 2.884435 2.974410 3.270211 2.161931 3.614341 2.738859 4.742034 1.091761 5.653673 5.520674 6.985538 6.873237 7.508132 2.919586 2.894052 9.756321 10.067797 10.605256 11.177089 11.670466 11.921057 3.072006 4.401527 4.252792 2.680432 3.797299 0.000000 5.163962 13.079302 2.658318 3.973797 8.996856 3.690159 4.190107 3.431322 3.810147 2.159522 4.309423 3.490800 5.073682 1.091061 5.615488 6.093485 6.928536 7.323552 7.682021 3.193249 3.993983 9.744437 10.107040 10.423104 11.094158 11.390241 11.689997 2.537249 4.757490 5.218015 3.735283 4.308942 1.771046 0.000000 6.284078 13.913839 3.380536 3.813710 9.264978 4.533065 4.649581 4.520184 4.238707 2.155779 5.032911 2.902515 5.459682 1.094290 6.289817 6.138167 7.513356 7.383265 7.991262 4.451746 4.603423 10.202479 10.722050 10.870310 11.832885 11.973979 12.408525 2.476034 5.741880 5.718898 2.677107 3.684957 1.776818 1.773128 0.000000 4.904187 10.059080 3.830265 2.327542 4.493484 4.733440 5.110409 6.771645 2.683885 4.114026 3.596644 3.008339 2.134258 5.325781 3.363459 1.082303 3.854976 2.140770 3.380617 5.858965 6.318265 5.717173 6.176893 6.760108 7.535333 8.024593 8.348881 4.606491 4.179238 3.314755 3.643122 2.681155 5.240735 6.085760 5.875701 0.000000 2.778848 5.708684 5.030209 5.834759 2.708595 6.543770 7.704954 8.307025 4.739400 6.103156 5.261409 6.238493 3.414724 7.420988 2.146606 3.853443 1.080801 3.400117 2.157268 6.996471 8.619216 2.589865 2.858726 3.286737 3.698584 4.045488 4.205014 6.031647 4.688998 5.589488 7.308939 5.845784 7.742570 7.498577 8.232232 4.935679 0.000000 5.618942 8.386397 5.679324 4.740563 2.553813 6.860504 7.411408 8.975599 4.692843 6.117820 5.517202 5.194661 3.425527 7.510660 3.857689 2.159674 3.390729 1.082545 2.141780 7.912945 8.641538 3.901618 4.573794 4.890691 5.953209 6.201982 6.636724 6.300579 5.718247 5.211045 5.896587 4.513833 7.585443 8.159724 8.043964 2.488632 4.288230 0.000000 3.803654 11.627407 2.978405 4.385702 8.408991 2.135706 3.238968 2.149582 3.487457 3.923660 2.838418 4.905243 4.590370 3.689993 4.753051 5.873616 6.087540 7.003701 7.090141 1.078428 3.153879 8.867896 8.785980 9.747444 9.596982 10.492512 10.411100 4.582445 2.674417 3.805230 5.493860 5.699743 3.479783 3.213307 4.738158 6.131281 6.484796 7.976833 0.000000 7.412805 14.966531 5.349939 5.001545 10.806422 3.130764 2.100487 2.154235 5.256511 5.417622 4.475377 5.616016 6.721329 4.494166 7.602416 7.436009 8.932983 8.783726 9.455138 3.136565 1.079271 11.604311 11.545574 12.684040 12.581536 13.641026 13.581144 6.426769 5.152517 4.649692 5.431563 6.693046 3.460281 4.665326 5.036812 7.056341 9.660585 9.436947 4.166817 0.000000 5.158081 4.881644 7.153803 7.191504 2.654454 7.820693 8.752497 9.826754 6.331495 8.259470 6.422586 7.981834 4.962187 9.539246 4.215500 4.781818 3.157949 3.891504 2.942841 8.572739 9.858065 2.147536 1.083084 3.397291 2.155112 3.877988 3.391867 8.443561 5.880069 6.244055 8.934142 7.605119 9.588248 9.775497 10.391856 5.660727 3.029651 4.264372 8.284541 10.815128 0.000000 6.338953 4.887281 7.961242 8.329836 2.588591 9.855660 10.865225 11.711140 7.648335 8.607360 8.509308 8.409383 6.165296 10.094627 5.361713 5.843095 4.054911 4.688790 3.615381 10.441066 11.883825 2.139117 3.394280 1.082783 3.876656 2.161016 3.393599 8.264167 8.167222 8.655804 9.354717 7.605996 10.557269 10.340362 10.654832 6.729904 3.714537 4.839342 10.002456 12.868449 4.278761 0.000000 6.491887 2.860625 9.034007 9.441436 4.565677 9.691029 10.736597 11.507536 8.416589 10.236584 8.389383 10.181915 7.110076 11.470407 6.081767 7.148660 4.999041 6.269429 5.117244 10.231804 11.725475 3.392520 2.153461 3.876272 1.082257 3.402118 2.150233 10.319189 7.641324 8.333018 11.188840 9.819063 11.584431 11.536954 12.366283 8.089004 4.365436 6.648710 9.766422 12.719731 2.493420 4.958896 0.000000 7.477662 2.861821 9.698920 10.347287 4.533485 11.411149 12.533214 13.168186 9.460074 10.531597 10.090566 10.532140 8.008368 11.949252 6.937845 7.908766 5.619750 6.802169 5.540373 11.855849 13.488092 3.391692 3.877166 2.155531 3.402656 1.082213 2.148851 10.184426 9.528123 10.278748 11.539082 9.830369 12.411899 12.032584 12.600573 8.880763 4.876407 7.038781 11.275034 14.520765 4.960178 2.502146 4.290531 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307291 0.0642319 0.0608098 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.32D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239835394 -2044.94239835 1 2.038246241091e+03 -1.019651472735e+04 3.418935176172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.72% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 3.35D+02 8.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 7.38D+01 1.15D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.36D-01 6.03D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.38D-03 3.66D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 9.51D-06 2.25D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.62D-08 1.05D-05. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.36D-11 2.86D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.14D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.205 -12.172 245.802 10.620 -10.896 208.273 475.769 -21.062 409.755 28.028 -36.406 354.192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT141167S Mon Jul 19 11:44:24 2021 9.17508477e-01 1.27615684e+00 2.79333002e-01 3.82204900e+02 -1.21715637e+01 2.45801791e+02 1.06204274e+01 -1.08958757e+01 2.08272571e+02 -4.2888 -1.0643 -0.0024 -0.0021 -0.0018 0.9798 6.8379 19.6488 28.8583 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 6.5616 19.6394 28.8568 34.4491 46.7716 64.8052 75.9156 87.9101 97.2398 117.4735 122.3213 152.4342 172.0200 187.6791 196.4404 242.7193 267.7171 276.9285 283.8081 298.4966 325.8910 347.1481 360.4661 377.3406 395.7213 403.1750 426.1902 430.8139 440.7698 456.9995 471.3553 517.7213 532.8800 597.1773 624.7289 641.5438 647.6947 664.4708 680.1381 692.2065 709.3213 723.9625 735.7662 740.1201 759.8264 806.3404 826.2514 829.3068 834.2904 850.3132 859.6021 862.3289 874.6934 883.1425 896.1522 919.0493 942.5756 953.7139 960.5113 973.0699 976.1631 987.5948 993.2222 1022.3585 1030.2356 1031.1605 1061.2820 1071.7012 1080.7109 1098.6197 1120.8349 1127.8849 1159.2468 1159.8693 1162.8986 1187.0964 1188.3184 1209.0364 1217.2998 1228.5918 1231.6390 1257.7423 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=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/CONF90/ #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 CONF90 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 2694.4441664643 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 -0.0532547273 0.000000 8.029804 0.000000 3.021919 10.704946 0.000000 4.584674 11.409722 2.267121 0.000000 5.114145 5.905223 6.405850 6.317795 0.000000 4.374690 11.856813 2.820449 2.944138 7.855720 0.000000 5.689991 13.007369 3.799659 3.235458 8.736637 1.358980 0.000000 5.778172 13.556161 4.110966 4.683027 9.890200 2.193693 2.265911 0.000000 3.203219 10.352485 1.421240 1.411371 5.723988 2.492781 3.350118 4.388351 0.000000 4.353873 11.800780 1.446031 2.315985 7.152292 3.598131 4.185748 4.515016 2.342640 0.000000 3.462919 10.577355 2.436455 2.386473 6.435685 1.446985 2.456206 3.600372 1.542326 3.508006 0.000000 5.010986 11.886825 2.322849 1.429238 6.708481 3.903149 4.193269 5.218891 2.274450 1.532964 3.561001 0.000000 2.773202 8.983319 2.437457 2.434267 4.189327 3.819751 4.724485 5.805232 1.536943 3.363438 2.522705 3.103587 0.000000 5.330448 13.100182 2.437811 3.165888 8.613895 3.529768 3.838511 3.686676 3.344202 1.520474 4.027016 2.558861 4.652287 0.000000 1.764218 7.798537 3.016430 3.751432 3.684820 4.529675 5.647229 6.369735 2.594045 4.154824 3.253625 4.265065 1.399628 5.431891 0.000000 4.042457 9.052479 3.587393 2.748482 3.628283 4.775087 5.416159 6.846961 2.533199 4.151469 3.473928 3.382300 1.400438 5.485848 2.385483 0.000000 2.683229 6.585007 4.346955 4.864987 2.433604 5.856762 6.931286 7.742331 3.875511 5.359239 4.513348 5.317195 2.443359 6.721721 1.393034 2.772718 0.000000 4.537083 8.051297 4.763581 4.127498 2.354667 6.045170 6.735701 8.138769 3.830822 5.355064 4.671055 4.628357 2.441795 6.763366 2.775220 1.387106 2.415712 0.000000 3.992607 6.740491 5.065307 5.008256 1.374512 6.501354 7.396984 8.528306 4.352870 5.863321 5.093556 5.460723 2.816969 7.296892 2.403467 2.398790 1.392839 1.393189 0.000000 4.474069 12.245411 3.090507 3.946754 8.655273 1.352014 2.214222 1.319974 3.337030 3.838229 2.519079 4.588310 4.645256 3.433703 5.095418 5.785014 6.459833 7.018054 7.303421 0.000000 6.337916 13.926675 4.392222 4.260167 9.868033 2.090279 1.322589 1.363512 4.316544 4.641469 3.486588 4.947693 5.771493 3.874609 6.580372 6.588054 7.921835 7.922196 8.510060 2.095357 0.000000 5.319092 4.520818 7.169020 7.371105 1.386014 8.553538 9.541663 10.520696 6.589018 8.058587 7.144498 7.800397 5.069665 9.487713 4.241122 4.773383 2.857313 3.615025 2.389290 9.237398 10.621485 0.000000 5.366342 4.020277 7.508858 7.725112 2.417532 8.488819 9.487513 10.447359 6.835327 8.567880 7.092149 8.361221 5.394080 9.908019 4.497024 5.234418 3.242567 4.220134 3.052606 9.161789 10.559898 1.393293 0.000000 6.042011 4.021526 7.958413 8.350504 2.381096 9.615816 10.654739 11.496444 7.562094 8.762730 8.244622 8.598595 6.058945 10.217725 5.144416 5.815617 3.768127 4.660035 3.441011 10.202364 11.683091 1.389844 2.420941 0.000000 6.120218 2.726665 8.564645 8.974976 3.680492 9.503830 10.562986 11.363862 7.991926 9.685020 8.157457 9.601968 6.599849 10.990496 5.562310 6.569020 4.346224 5.593840 4.369962 10.066285 11.575201 2.406610 1.391172 2.794065 0.000000 6.728519 2.726501 8.968433 9.524397 3.658474 10.529969 11.629645 12.343111 8.628269 9.864331 9.184050 9.814978 7.159551 11.277404 6.104387 7.045521 4.757377 5.936193 4.653643 11.029656 12.615635 2.406414 2.794996 1.393347 2.425111 0.000000 6.751163 1.757830 9.230036 9.790529 4.147555 10.466453 11.575126 12.269528 8.806243 10.272938 9.132173 10.255737 7.380778 11.621775 6.270988 7.355083 4.983178 6.312480 5.013645 10.954825 12.553454 2.762991 2.403808 2.403383 1.393289 1.391345 0.000000 4.463620 11.638786 2.052928 3.208064 7.112274 4.586060 5.259510 5.392927 3.108468 1.093259 4.391905 2.185258 3.763860 2.166591 4.321252 4.514490 5.383190 5.541483 5.912168 4.688626 5.654685 7.977709 8.616568 8.520822 9.688516 9.609823 10.134469 0.000000 2.758182 9.814682 2.791563 3.321214 6.203816 2.068410 3.265946 3.947542 2.162074 4.107920 1.088712 4.380728 2.668896 4.683107 2.905169 3.789724 4.112866 4.781392 4.909221 2.716084 4.116974 6.717822 6.530772 7.801757 7.478581 8.618149 8.461250 4.839136 0.000000 4.232844 10.692878 3.349760 2.557240 6.377890 2.065815 2.563899 4.224523 2.151901 4.254917 1.089047 3.939130 2.814890 4.794574 3.692683 3.365784 4.765371 4.507118 5.098523 3.331784 3.796615 7.149770 7.026776 8.351904 8.146130 9.319693 9.215430 5.173815 1.775755 0.000000 6.059021 12.933494 3.239212 2.045023 7.627792 4.341173 4.304903 5.401457 3.186083 2.209072 4.253014 1.089434 4.113891 2.665860 5.331167 4.232776 6.366257 5.465418 6.416385 5.019919 4.952166 8.775848 9.347283 9.580819 10.614966 10.826559 11.284727 2.837800 5.183784 4.512128 0.000000 5.082510 11.378749 2.847929 2.083997 6.028035 4.789216 5.175151 6.238242 2.731599 2.190731 4.188883 1.096669 3.002513 3.458441 4.087007 2.987371 4.912642 4.032299 4.883141 5.501781 6.003313 7.180025 7.887336 7.891500 9.150216 9.158780 9.712734 2.378659 4.888880 4.498184 1.790350 0.000000 5.616151 13.410958 2.749616 2.928165 8.857808 2.868102 2.884435 2.974410 3.270211 2.161931 3.614341 2.738859 4.742034 1.091761 5.653673 5.520674 6.985538 6.873237 7.508132 2.919586 2.894052 9.756321 10.067797 10.605256 11.177089 11.670466 11.921057 3.072006 4.401527 4.252792 2.680432 3.797299 0.000000 5.163962 13.079302 2.658318 3.973797 8.996856 3.690159 4.190107 3.431322 3.810147 2.159522 4.309423 3.490800 5.073682 1.091061 5.615488 6.093485 6.928536 7.323552 7.682021 3.193249 3.993983 9.744437 10.107040 10.423104 11.094158 11.390241 11.689997 2.537249 4.757490 5.218015 3.735283 4.308942 1.771046 0.000000 6.284078 13.913839 3.380536 3.813710 9.264978 4.533065 4.649581 4.520184 4.238707 2.155779 5.032911 2.902515 5.459682 1.094290 6.289817 6.138167 7.513356 7.383265 7.991262 4.451746 4.603423 10.202479 10.722050 10.870310 11.832885 11.973979 12.408525 2.476034 5.741880 5.718898 2.677107 3.684957 1.776818 1.773128 0.000000 4.904187 10.059080 3.830265 2.327542 4.493484 4.733440 5.110409 6.771645 2.683885 4.114026 3.596644 3.008339 2.134258 5.325781 3.363459 1.082303 3.854976 2.140770 3.380617 5.858965 6.318265 5.717173 6.176893 6.760108 7.535333 8.024593 8.348881 4.606491 4.179238 3.314755 3.643122 2.681155 5.240735 6.085760 5.875701 0.000000 2.778848 5.708684 5.030209 5.834759 2.708595 6.543770 7.704954 8.307025 4.739400 6.103156 5.261409 6.238493 3.414724 7.420988 2.146606 3.853443 1.080801 3.400117 2.157268 6.996471 8.619216 2.589865 2.858726 3.286737 3.698584 4.045488 4.205014 6.031647 4.688998 5.589488 7.308939 5.845784 7.742570 7.498577 8.232232 4.935679 0.000000 5.618942 8.386397 5.679324 4.740563 2.553813 6.860504 7.411408 8.975599 4.692843 6.117820 5.517202 5.194661 3.425527 7.510660 3.857689 2.159674 3.390729 1.082545 2.141780 7.912945 8.641538 3.901618 4.573794 4.890691 5.953209 6.201982 6.636724 6.300579 5.718247 5.211045 5.896587 4.513833 7.585443 8.159724 8.043964 2.488632 4.288230 0.000000 3.803654 11.627407 2.978405 4.385702 8.408991 2.135706 3.238968 2.149582 3.487457 3.923660 2.838418 4.905243 4.590370 3.689993 4.753051 5.873616 6.087540 7.003701 7.090141 1.078428 3.153879 8.867896 8.785980 9.747444 9.596982 10.492512 10.411100 4.582445 2.674417 3.805230 5.493860 5.699743 3.479783 3.213307 4.738158 6.131281 6.484796 7.976833 0.000000 7.412805 14.966531 5.349939 5.001545 10.806422 3.130764 2.100487 2.154235 5.256511 5.417622 4.475377 5.616016 6.721329 4.494166 7.602416 7.436009 8.932983 8.783726 9.455138 3.136565 1.079271 11.604311 11.545574 12.684040 12.581536 13.641026 13.581144 6.426769 5.152517 4.649692 5.431563 6.693046 3.460281 4.665326 5.036812 7.056341 9.660585 9.436947 4.166817 0.000000 5.158081 4.881644 7.153803 7.191504 2.654454 7.820693 8.752497 9.826754 6.331495 8.259470 6.422586 7.981834 4.962187 9.539246 4.215500 4.781818 3.157949 3.891504 2.942841 8.572739 9.858065 2.147536 1.083084 3.397291 2.155112 3.877988 3.391867 8.443561 5.880069 6.244055 8.934142 7.605119 9.588248 9.775497 10.391856 5.660727 3.029651 4.264372 8.284541 10.815128 0.000000 6.338953 4.887281 7.961242 8.329836 2.588591 9.855660 10.865225 11.711140 7.648335 8.607360 8.509308 8.409383 6.165296 10.094627 5.361713 5.843095 4.054911 4.688790 3.615381 10.441066 11.883825 2.139117 3.394280 1.082783 3.876656 2.161016 3.393599 8.264167 8.167222 8.655804 9.354717 7.605996 10.557269 10.340362 10.654832 6.729904 3.714537 4.839342 10.002456 12.868449 4.278761 0.000000 6.491887 2.860625 9.034007 9.441436 4.565677 9.691029 10.736597 11.507536 8.416589 10.236584 8.389383 10.181915 7.110076 11.470407 6.081767 7.148660 4.999041 6.269429 5.117244 10.231804 11.725475 3.392520 2.153461 3.876272 1.082257 3.402118 2.150233 10.319189 7.641324 8.333018 11.188840 9.819063 11.584431 11.536954 12.366283 8.089004 4.365436 6.648710 9.766422 12.719731 2.493420 4.958896 0.000000 7.477662 2.861821 9.698920 10.347287 4.533485 11.411149 12.533214 13.168186 9.460074 10.531597 10.090566 10.532140 8.008368 11.949252 6.937845 7.908766 5.619750 6.802169 5.540373 11.855849 13.488092 3.391692 3.877166 2.155531 3.402656 1.082213 2.148851 10.184426 9.528123 10.278748 11.539082 9.830369 12.411899 12.032584 12.600573 8.880763 4.876407 7.038781 11.275034 14.520765 4.960178 2.502146 4.290531 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307291 0.0642319 0.0608098 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.32D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239835412 -2044.94239835 1 2.038246242075e+03 -1.019651472829e+04 3.418935176128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT872.800S Mon Jul 19 11:45:20 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9423984 RMSD=9.682e-09 Dipole=-0.602477,1.4430843,-0.3208551 Quadrupole=-7.5492998,2.2829996,5.2663002,12.5455618,-5.95172,-3.4195054 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2273816823 -1.5026813921 -1.2681561759 0 -7.6769586573 -0.0936421604 -1.1508289086 0 3.0201603755 -0.4111906425 -0.8926143142 0 3.5003454307 0.8164614091 0.9518718992 0 -2.5688813923 2.4633301234 0.3461996902 0 3.7613989929 -2.1019165965 1.2397414071 0 4.7798311856 -1.9159948569 2.1201133016 0 5.3372010395 -3.4745665327 0.5726809452 0 2.5571225302 -0.0830405519 0.4103960392 0 4.1100172659 0.4673886149 -1.2549890696 0 2.5351579924 -1.336809968 1.3083659522 0 4.0558434543 1.5321879261 -0.1535138482 0 1.1565135195 0.54712154 0.3522364745 0 5.4206847503 -0.3018214002 -1.3030311241 0 0.0804495772 0.0005831239 -0.3565241738 0 0.9085696122 1.7235440355 1.0704145158 0 -1.1749591381 0.6039850659 -0.3764648711 0 -0.3326381716 2.3427814021 1.0736206025 0 -1.3766279779 1.779365998 0.3431245666 0 4.1190879752 -3.0306982272 0.3246654037 0 5.6958605965 -2.7614319076 1.6781075148 0 -3.7382648159 1.8143356761 -0.0176442512 0 -4.2211024421 0.7399848662 0.7266021134 0 -4.4548936909 2.312252083 -1.0993968184 0 -5.4313332036 0.1500040068 0.3764243844 0 -5.6713624326 1.7292439722 -1.448281123 0 -6.146787504 0.6504387346 -0.7093682929 0 3.8694661515 0.8902677569 -2.2340314279 0 1.7095818585 -1.9800414217 1.0084153154 0 2.3874927446 -1.0204659494 2.3399397544 0 5.0355996227 1.9016543565 0.1472158211 0 3.4080708361 2.3722752887 -0.4315921637 0 5.6956417466 -0.6561124795 -0.3076327286 0 5.3329661551 -1.1648059691 -1.9648294689 0 6.2199455866 0.3438052267 -1.6796208232 0 1.7224615572 2.1509248234 1.641645973 0 -1.9774732557 0.1577986773 -0.9465688713 0 -0.5086056198 3.2534366721 1.6318736377 0 3.4720548266 -3.3268524491 -0.4856722141 0 6.6488467092 -2.8731317497 2.1722401342 0 -3.6506722602 0.3709951945 1.5701229116 0 -4.0581252323 3.1520320892 -1.6559606651 0 -5.8209306313 -0.6850245116 0.9440703337 0 -6.2419564132 2.1063518135 -2.2869683891 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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/CONF90/ #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 CONF90 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 2694.4441664643 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 -0.0532547273 0.000000 8.029804 0.000000 3.021919 10.704946 0.000000 4.584674 11.409722 2.267121 0.000000 5.114145 5.905223 6.405850 6.317795 0.000000 4.374690 11.856813 2.820449 2.944138 7.855720 0.000000 5.689991 13.007369 3.799659 3.235458 8.736637 1.358980 0.000000 5.778172 13.556161 4.110966 4.683027 9.890200 2.193693 2.265911 0.000000 3.203219 10.352485 1.421240 1.411371 5.723988 2.492781 3.350118 4.388351 0.000000 4.353873 11.800780 1.446031 2.315985 7.152292 3.598131 4.185748 4.515016 2.342640 0.000000 3.462919 10.577355 2.436455 2.386473 6.435685 1.446985 2.456206 3.600372 1.542326 3.508006 0.000000 5.010986 11.886825 2.322849 1.429238 6.708481 3.903149 4.193269 5.218891 2.274450 1.532964 3.561001 0.000000 2.773202 8.983319 2.437457 2.434267 4.189327 3.819751 4.724485 5.805232 1.536943 3.363438 2.522705 3.103587 0.000000 5.330448 13.100182 2.437811 3.165888 8.613895 3.529768 3.838511 3.686676 3.344202 1.520474 4.027016 2.558861 4.652287 0.000000 1.764218 7.798537 3.016430 3.751432 3.684820 4.529675 5.647229 6.369735 2.594045 4.154824 3.253625 4.265065 1.399628 5.431891 0.000000 4.042457 9.052479 3.587393 2.748482 3.628283 4.775087 5.416159 6.846961 2.533199 4.151469 3.473928 3.382300 1.400438 5.485848 2.385483 0.000000 2.683229 6.585007 4.346955 4.864987 2.433604 5.856762 6.931286 7.742331 3.875511 5.359239 4.513348 5.317195 2.443359 6.721721 1.393034 2.772718 0.000000 4.537083 8.051297 4.763581 4.127498 2.354667 6.045170 6.735701 8.138769 3.830822 5.355064 4.671055 4.628357 2.441795 6.763366 2.775220 1.387106 2.415712 0.000000 3.992607 6.740491 5.065307 5.008256 1.374512 6.501354 7.396984 8.528306 4.352870 5.863321 5.093556 5.460723 2.816969 7.296892 2.403467 2.398790 1.392839 1.393189 0.000000 4.474069 12.245411 3.090507 3.946754 8.655273 1.352014 2.214222 1.319974 3.337030 3.838229 2.519079 4.588310 4.645256 3.433703 5.095418 5.785014 6.459833 7.018054 7.303421 0.000000 6.337916 13.926675 4.392222 4.260167 9.868033 2.090279 1.322589 1.363512 4.316544 4.641469 3.486588 4.947693 5.771493 3.874609 6.580372 6.588054 7.921835 7.922196 8.510060 2.095357 0.000000 5.319092 4.520818 7.169020 7.371105 1.386014 8.553538 9.541663 10.520696 6.589018 8.058587 7.144498 7.800397 5.069665 9.487713 4.241122 4.773383 2.857313 3.615025 2.389290 9.237398 10.621485 0.000000 5.366342 4.020277 7.508858 7.725112 2.417532 8.488819 9.487513 10.447359 6.835327 8.567880 7.092149 8.361221 5.394080 9.908019 4.497024 5.234418 3.242567 4.220134 3.052606 9.161789 10.559898 1.393293 0.000000 6.042011 4.021526 7.958413 8.350504 2.381096 9.615816 10.654739 11.496444 7.562094 8.762730 8.244622 8.598595 6.058945 10.217725 5.144416 5.815617 3.768127 4.660035 3.441011 10.202364 11.683091 1.389844 2.420941 0.000000 6.120218 2.726665 8.564645 8.974976 3.680492 9.503830 10.562986 11.363862 7.991926 9.685020 8.157457 9.601968 6.599849 10.990496 5.562310 6.569020 4.346224 5.593840 4.369962 10.066285 11.575201 2.406610 1.391172 2.794065 0.000000 6.728519 2.726501 8.968433 9.524397 3.658474 10.529969 11.629645 12.343111 8.628269 9.864331 9.184050 9.814978 7.159551 11.277404 6.104387 7.045521 4.757377 5.936193 4.653643 11.029656 12.615635 2.406414 2.794996 1.393347 2.425111 0.000000 6.751163 1.757830 9.230036 9.790529 4.147555 10.466453 11.575126 12.269528 8.806243 10.272938 9.132173 10.255737 7.380778 11.621775 6.270988 7.355083 4.983178 6.312480 5.013645 10.954825 12.553454 2.762991 2.403808 2.403383 1.393289 1.391345 0.000000 4.463620 11.638786 2.052928 3.208064 7.112274 4.586060 5.259510 5.392927 3.108468 1.093259 4.391905 2.185258 3.763860 2.166591 4.321252 4.514490 5.383190 5.541483 5.912168 4.688626 5.654685 7.977709 8.616568 8.520822 9.688516 9.609823 10.134469 0.000000 2.758182 9.814682 2.791563 3.321214 6.203816 2.068410 3.265946 3.947542 2.162074 4.107920 1.088712 4.380728 2.668896 4.683107 2.905169 3.789724 4.112866 4.781392 4.909221 2.716084 4.116974 6.717822 6.530772 7.801757 7.478581 8.618149 8.461250 4.839136 0.000000 4.232844 10.692878 3.349760 2.557240 6.377890 2.065815 2.563899 4.224523 2.151901 4.254917 1.089047 3.939130 2.814890 4.794574 3.692683 3.365784 4.765371 4.507118 5.098523 3.331784 3.796615 7.149770 7.026776 8.351904 8.146130 9.319693 9.215430 5.173815 1.775755 0.000000 6.059021 12.933494 3.239212 2.045023 7.627792 4.341173 4.304903 5.401457 3.186083 2.209072 4.253014 1.089434 4.113891 2.665860 5.331167 4.232776 6.366257 5.465418 6.416385 5.019919 4.952166 8.775848 9.347283 9.580819 10.614966 10.826559 11.284727 2.837800 5.183784 4.512128 0.000000 5.082510 11.378749 2.847929 2.083997 6.028035 4.789216 5.175151 6.238242 2.731599 2.190731 4.188883 1.096669 3.002513 3.458441 4.087007 2.987371 4.912642 4.032299 4.883141 5.501781 6.003313 7.180025 7.887336 7.891500 9.150216 9.158780 9.712734 2.378659 4.888880 4.498184 1.790350 0.000000 5.616151 13.410958 2.749616 2.928165 8.857808 2.868102 2.884435 2.974410 3.270211 2.161931 3.614341 2.738859 4.742034 1.091761 5.653673 5.520674 6.985538 6.873237 7.508132 2.919586 2.894052 9.756321 10.067797 10.605256 11.177089 11.670466 11.921057 3.072006 4.401527 4.252792 2.680432 3.797299 0.000000 5.163962 13.079302 2.658318 3.973797 8.996856 3.690159 4.190107 3.431322 3.810147 2.159522 4.309423 3.490800 5.073682 1.091061 5.615488 6.093485 6.928536 7.323552 7.682021 3.193249 3.993983 9.744437 10.107040 10.423104 11.094158 11.390241 11.689997 2.537249 4.757490 5.218015 3.735283 4.308942 1.771046 0.000000 6.284078 13.913839 3.380536 3.813710 9.264978 4.533065 4.649581 4.520184 4.238707 2.155779 5.032911 2.902515 5.459682 1.094290 6.289817 6.138167 7.513356 7.383265 7.991262 4.451746 4.603423 10.202479 10.722050 10.870310 11.832885 11.973979 12.408525 2.476034 5.741880 5.718898 2.677107 3.684957 1.776818 1.773128 0.000000 4.904187 10.059080 3.830265 2.327542 4.493484 4.733440 5.110409 6.771645 2.683885 4.114026 3.596644 3.008339 2.134258 5.325781 3.363459 1.082303 3.854976 2.140770 3.380617 5.858965 6.318265 5.717173 6.176893 6.760108 7.535333 8.024593 8.348881 4.606491 4.179238 3.314755 3.643122 2.681155 5.240735 6.085760 5.875701 0.000000 2.778848 5.708684 5.030209 5.834759 2.708595 6.543770 7.704954 8.307025 4.739400 6.103156 5.261409 6.238493 3.414724 7.420988 2.146606 3.853443 1.080801 3.400117 2.157268 6.996471 8.619216 2.589865 2.858726 3.286737 3.698584 4.045488 4.205014 6.031647 4.688998 5.589488 7.308939 5.845784 7.742570 7.498577 8.232232 4.935679 0.000000 5.618942 8.386397 5.679324 4.740563 2.553813 6.860504 7.411408 8.975599 4.692843 6.117820 5.517202 5.194661 3.425527 7.510660 3.857689 2.159674 3.390729 1.082545 2.141780 7.912945 8.641538 3.901618 4.573794 4.890691 5.953209 6.201982 6.636724 6.300579 5.718247 5.211045 5.896587 4.513833 7.585443 8.159724 8.043964 2.488632 4.288230 0.000000 3.803654 11.627407 2.978405 4.385702 8.408991 2.135706 3.238968 2.149582 3.487457 3.923660 2.838418 4.905243 4.590370 3.689993 4.753051 5.873616 6.087540 7.003701 7.090141 1.078428 3.153879 8.867896 8.785980 9.747444 9.596982 10.492512 10.411100 4.582445 2.674417 3.805230 5.493860 5.699743 3.479783 3.213307 4.738158 6.131281 6.484796 7.976833 0.000000 7.412805 14.966531 5.349939 5.001545 10.806422 3.130764 2.100487 2.154235 5.256511 5.417622 4.475377 5.616016 6.721329 4.494166 7.602416 7.436009 8.932983 8.783726 9.455138 3.136565 1.079271 11.604311 11.545574 12.684040 12.581536 13.641026 13.581144 6.426769 5.152517 4.649692 5.431563 6.693046 3.460281 4.665326 5.036812 7.056341 9.660585 9.436947 4.166817 0.000000 5.158081 4.881644 7.153803 7.191504 2.654454 7.820693 8.752497 9.826754 6.331495 8.259470 6.422586 7.981834 4.962187 9.539246 4.215500 4.781818 3.157949 3.891504 2.942841 8.572739 9.858065 2.147536 1.083084 3.397291 2.155112 3.877988 3.391867 8.443561 5.880069 6.244055 8.934142 7.605119 9.588248 9.775497 10.391856 5.660727 3.029651 4.264372 8.284541 10.815128 0.000000 6.338953 4.887281 7.961242 8.329836 2.588591 9.855660 10.865225 11.711140 7.648335 8.607360 8.509308 8.409383 6.165296 10.094627 5.361713 5.843095 4.054911 4.688790 3.615381 10.441066 11.883825 2.139117 3.394280 1.082783 3.876656 2.161016 3.393599 8.264167 8.167222 8.655804 9.354717 7.605996 10.557269 10.340362 10.654832 6.729904 3.714537 4.839342 10.002456 12.868449 4.278761 0.000000 6.491887 2.860625 9.034007 9.441436 4.565677 9.691029 10.736597 11.507536 8.416589 10.236584 8.389383 10.181915 7.110076 11.470407 6.081767 7.148660 4.999041 6.269429 5.117244 10.231804 11.725475 3.392520 2.153461 3.876272 1.082257 3.402118 2.150233 10.319189 7.641324 8.333018 11.188840 9.819063 11.584431 11.536954 12.366283 8.089004 4.365436 6.648710 9.766422 12.719731 2.493420 4.958896 0.000000 7.477662 2.861821 9.698920 10.347287 4.533485 11.411149 12.533214 13.168186 9.460074 10.531597 10.090566 10.532140 8.008368 11.949252 6.937845 7.908766 5.619750 6.802169 5.540373 11.855849 13.488092 3.391692 3.877166 2.155531 3.402656 1.082213 2.148851 10.184426 9.528123 10.278748 11.539082 9.830369 12.411899 12.032584 12.600573 8.880763 4.876407 7.038781 11.275034 14.520765 4.960178 2.502146 4.290531 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307291 0.0642319 0.0608098 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= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.32D-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= 715 715 715 715 715 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94239835412 -2044.94239835431 -0.000000000186 -2044.94239835 2 2.038246241362e+03 -1.019651472746e+04 3.418935176010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6320 267.67 0.0150 0.000 102 107 -0.10952 105 106 0.66200 -2044.77217694 2 Singlet-A 4.9222 251.89 0.1645 0.000 99 107 -0.13312 102 106 0.14637 102 109 -0.11082 104 106 0.17326 105 107 0.54821 105 108 0.29024 3 Singlet-A 5.0198 246.99 0.1499 0.000 99 107 -0.14483 102 107 0.13266 102 109 -0.10452 104 106 0.19790 104 109 0.11538 105 107 -0.39813 105 108 0.45094 4 Singlet-A 5.1723 239.71 0.0105 0.000 99 107 -0.10291 103 106 0.13707 104 106 0.55191 105 108 -0.32661 105 109 0.12736 5 Singlet-A 5.3472 231.87 0.0296 0.000 102 106 -0.18960 104 107 -0.30864 105 109 0.56598 6 Singlet-A 5.4532 227.36 0.0052 0.000 99 107 -0.10011 102 106 -0.21717 102 107 -0.17386 102 108 0.19007 103 107 0.10973 104 107 0.31790 104 108 0.39666 105 106 -0.15339 105 108 0.18297 7 Singlet-A 5.4886 225.89 0.0011 0.000 100 106 -0.13273 101 106 -0.12342 102 106 0.22952 103 106 0.55017 103 108 -0.13803 104 106 -0.20017 104 108 0.15942 8 Singlet-A 5.5335 224.06 0.1870 0.000 102 106 0.49850 102 107 -0.19640 102 108 0.16731 103 106 -0.29586 104 106 -0.13330 104 109 0.10469 105 107 -0.10546 105 109 0.11715 9 Singlet-A 5.6313 220.17 0.0010 0.000 99 106 0.11559 100 106 -0.26262 100 108 0.12848 101 106 -0.32867 101 108 0.13731 103 106 -0.12073 103 107 -0.10496 104 107 0.33697 104 108 -0.24144 105 109 0.14764 10 Singlet-A 5.6433 219.70 0.0077 0.000 100 106 0.24135 101 106 0.31803 102 108 0.11037 103 106 0.16113 103 107 -0.21162 103 109 0.15054 104 107 0.31204 104 108 -0.20102 105 109 0.13845 PT60688.100S Mon Jul 19 12:48:35 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9423984 RMSD=7.097e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2273816823 -1.5026813921 -1.2681561759 0 -7.6769586573 -0.0936421604 -1.1508289086 0 3.0201603755 -0.4111906425 -0.8926143142 0 3.5003454307 0.8164614091 0.9518718992 0 -2.5688813923 2.4633301234 0.3461996902 0 3.7613989929 -2.1019165965 1.2397414071 0 4.7798311856 -1.9159948569 2.1201133016 0 5.3372010395 -3.4745665327 0.5726809452 0 2.5571225302 -0.0830405519 0.4103960392 0 4.1100172659 0.4673886149 -1.2549890696 0 2.5351579924 -1.336809968 1.3083659522 0 4.0558434543 1.5321879261 -0.1535138482 0 1.1565135195 0.54712154 0.3522364745 0 5.4206847503 -0.3018214002 -1.3030311241 0 0.0804495772 0.0005831239 -0.3565241738 0 0.9085696122 1.7235440355 1.0704145158 0 -1.1749591381 0.6039850659 -0.3764648711 0 -0.3326381716 2.3427814021 1.0736206025 0 -1.3766279779 1.779365998 0.3431245666 0 4.1190879752 -3.0306982272 0.3246654037 0 5.6958605965 -2.7614319076 1.6781075148 0 -3.7382648159 1.8143356761 -0.0176442512 0 -4.2211024421 0.7399848662 0.7266021134 0 -4.4548936909 2.312252083 -1.0993968184 0 -5.4313332036 0.1500040068 0.3764243844 0 -5.6713624326 1.7292439722 -1.448281123 0 -6.146787504 0.6504387346 -0.7093682929 0 3.8694661515 0.8902677569 -2.2340314279 0 1.7095818585 -1.9800414217 1.0084153154 0 2.3874927446 -1.0204659494 2.3399397544 0 5.0355996227 1.9016543565 0.1472158211 0 3.4080708361 2.3722752887 -0.4315921637 0 5.6956417466 -0.6561124795 -0.3076327286 0 5.3329661551 -1.1648059691 -1.9648294689 0 6.2199455866 0.3438052267 -1.6796208232 0 1.7224615572 2.1509248234 1.641645973 0 -1.9774732557 0.1577986773 -0.9465688713 0 -0.5086056198 3.2534366721 1.6318736377 0 3.4720548266 -3.3268524491 -0.4856722141 0 6.6488467092 -2.8731317497 2.1722401342 0 -3.6506722602 0.3709951945 1.5701229116 0 -4.0581252323 3.1520320892 -1.6559606651 0 -5.8209306313 -0.6850245116 0.9440703337 0 -6.2419564132 2.1063518135 -2.2869683891 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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/CONF90/ #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 CONF90 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 2694.4441664643 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 -0.0532547273 0.000000 8.029804 0.000000 3.021919 10.704946 0.000000 4.584674 11.409722 2.267121 0.000000 5.114145 5.905223 6.405850 6.317795 0.000000 4.374690 11.856813 2.820449 2.944138 7.855720 0.000000 5.689991 13.007369 3.799659 3.235458 8.736637 1.358980 0.000000 5.778172 13.556161 4.110966 4.683027 9.890200 2.193693 2.265911 0.000000 3.203219 10.352485 1.421240 1.411371 5.723988 2.492781 3.350118 4.388351 0.000000 4.353873 11.800780 1.446031 2.315985 7.152292 3.598131 4.185748 4.515016 2.342640 0.000000 3.462919 10.577355 2.436455 2.386473 6.435685 1.446985 2.456206 3.600372 1.542326 3.508006 0.000000 5.010986 11.886825 2.322849 1.429238 6.708481 3.903149 4.193269 5.218891 2.274450 1.532964 3.561001 0.000000 2.773202 8.983319 2.437457 2.434267 4.189327 3.819751 4.724485 5.805232 1.536943 3.363438 2.522705 3.103587 0.000000 5.330448 13.100182 2.437811 3.165888 8.613895 3.529768 3.838511 3.686676 3.344202 1.520474 4.027016 2.558861 4.652287 0.000000 1.764218 7.798537 3.016430 3.751432 3.684820 4.529675 5.647229 6.369735 2.594045 4.154824 3.253625 4.265065 1.399628 5.431891 0.000000 4.042457 9.052479 3.587393 2.748482 3.628283 4.775087 5.416159 6.846961 2.533199 4.151469 3.473928 3.382300 1.400438 5.485848 2.385483 0.000000 2.683229 6.585007 4.346955 4.864987 2.433604 5.856762 6.931286 7.742331 3.875511 5.359239 4.513348 5.317195 2.443359 6.721721 1.393034 2.772718 0.000000 4.537083 8.051297 4.763581 4.127498 2.354667 6.045170 6.735701 8.138769 3.830822 5.355064 4.671055 4.628357 2.441795 6.763366 2.775220 1.387106 2.415712 0.000000 3.992607 6.740491 5.065307 5.008256 1.374512 6.501354 7.396984 8.528306 4.352870 5.863321 5.093556 5.460723 2.816969 7.296892 2.403467 2.398790 1.392839 1.393189 0.000000 4.474069 12.245411 3.090507 3.946754 8.655273 1.352014 2.214222 1.319974 3.337030 3.838229 2.519079 4.588310 4.645256 3.433703 5.095418 5.785014 6.459833 7.018054 7.303421 0.000000 6.337916 13.926675 4.392222 4.260167 9.868033 2.090279 1.322589 1.363512 4.316544 4.641469 3.486588 4.947693 5.771493 3.874609 6.580372 6.588054 7.921835 7.922196 8.510060 2.095357 0.000000 5.319092 4.520818 7.169020 7.371105 1.386014 8.553538 9.541663 10.520696 6.589018 8.058587 7.144498 7.800397 5.069665 9.487713 4.241122 4.773383 2.857313 3.615025 2.389290 9.237398 10.621485 0.000000 5.366342 4.020277 7.508858 7.725112 2.417532 8.488819 9.487513 10.447359 6.835327 8.567880 7.092149 8.361221 5.394080 9.908019 4.497024 5.234418 3.242567 4.220134 3.052606 9.161789 10.559898 1.393293 0.000000 6.042011 4.021526 7.958413 8.350504 2.381096 9.615816 10.654739 11.496444 7.562094 8.762730 8.244622 8.598595 6.058945 10.217725 5.144416 5.815617 3.768127 4.660035 3.441011 10.202364 11.683091 1.389844 2.420941 0.000000 6.120218 2.726665 8.564645 8.974976 3.680492 9.503830 10.562986 11.363862 7.991926 9.685020 8.157457 9.601968 6.599849 10.990496 5.562310 6.569020 4.346224 5.593840 4.369962 10.066285 11.575201 2.406610 1.391172 2.794065 0.000000 6.728519 2.726501 8.968433 9.524397 3.658474 10.529969 11.629645 12.343111 8.628269 9.864331 9.184050 9.814978 7.159551 11.277404 6.104387 7.045521 4.757377 5.936193 4.653643 11.029656 12.615635 2.406414 2.794996 1.393347 2.425111 0.000000 6.751163 1.757830 9.230036 9.790529 4.147555 10.466453 11.575126 12.269528 8.806243 10.272938 9.132173 10.255737 7.380778 11.621775 6.270988 7.355083 4.983178 6.312480 5.013645 10.954825 12.553454 2.762991 2.403808 2.403383 1.393289 1.391345 0.000000 4.463620 11.638786 2.052928 3.208064 7.112274 4.586060 5.259510 5.392927 3.108468 1.093259 4.391905 2.185258 3.763860 2.166591 4.321252 4.514490 5.383190 5.541483 5.912168 4.688626 5.654685 7.977709 8.616568 8.520822 9.688516 9.609823 10.134469 0.000000 2.758182 9.814682 2.791563 3.321214 6.203816 2.068410 3.265946 3.947542 2.162074 4.107920 1.088712 4.380728 2.668896 4.683107 2.905169 3.789724 4.112866 4.781392 4.909221 2.716084 4.116974 6.717822 6.530772 7.801757 7.478581 8.618149 8.461250 4.839136 0.000000 4.232844 10.692878 3.349760 2.557240 6.377890 2.065815 2.563899 4.224523 2.151901 4.254917 1.089047 3.939130 2.814890 4.794574 3.692683 3.365784 4.765371 4.507118 5.098523 3.331784 3.796615 7.149770 7.026776 8.351904 8.146130 9.319693 9.215430 5.173815 1.775755 0.000000 6.059021 12.933494 3.239212 2.045023 7.627792 4.341173 4.304903 5.401457 3.186083 2.209072 4.253014 1.089434 4.113891 2.665860 5.331167 4.232776 6.366257 5.465418 6.416385 5.019919 4.952166 8.775848 9.347283 9.580819 10.614966 10.826559 11.284727 2.837800 5.183784 4.512128 0.000000 5.082510 11.378749 2.847929 2.083997 6.028035 4.789216 5.175151 6.238242 2.731599 2.190731 4.188883 1.096669 3.002513 3.458441 4.087007 2.987371 4.912642 4.032299 4.883141 5.501781 6.003313 7.180025 7.887336 7.891500 9.150216 9.158780 9.712734 2.378659 4.888880 4.498184 1.790350 0.000000 5.616151 13.410958 2.749616 2.928165 8.857808 2.868102 2.884435 2.974410 3.270211 2.161931 3.614341 2.738859 4.742034 1.091761 5.653673 5.520674 6.985538 6.873237 7.508132 2.919586 2.894052 9.756321 10.067797 10.605256 11.177089 11.670466 11.921057 3.072006 4.401527 4.252792 2.680432 3.797299 0.000000 5.163962 13.079302 2.658318 3.973797 8.996856 3.690159 4.190107 3.431322 3.810147 2.159522 4.309423 3.490800 5.073682 1.091061 5.615488 6.093485 6.928536 7.323552 7.682021 3.193249 3.993983 9.744437 10.107040 10.423104 11.094158 11.390241 11.689997 2.537249 4.757490 5.218015 3.735283 4.308942 1.771046 0.000000 6.284078 13.913839 3.380536 3.813710 9.264978 4.533065 4.649581 4.520184 4.238707 2.155779 5.032911 2.902515 5.459682 1.094290 6.289817 6.138167 7.513356 7.383265 7.991262 4.451746 4.603423 10.202479 10.722050 10.870310 11.832885 11.973979 12.408525 2.476034 5.741880 5.718898 2.677107 3.684957 1.776818 1.773128 0.000000 4.904187 10.059080 3.830265 2.327542 4.493484 4.733440 5.110409 6.771645 2.683885 4.114026 3.596644 3.008339 2.134258 5.325781 3.363459 1.082303 3.854976 2.140770 3.380617 5.858965 6.318265 5.717173 6.176893 6.760108 7.535333 8.024593 8.348881 4.606491 4.179238 3.314755 3.643122 2.681155 5.240735 6.085760 5.875701 0.000000 2.778848 5.708684 5.030209 5.834759 2.708595 6.543770 7.704954 8.307025 4.739400 6.103156 5.261409 6.238493 3.414724 7.420988 2.146606 3.853443 1.080801 3.400117 2.157268 6.996471 8.619216 2.589865 2.858726 3.286737 3.698584 4.045488 4.205014 6.031647 4.688998 5.589488 7.308939 5.845784 7.742570 7.498577 8.232232 4.935679 0.000000 5.618942 8.386397 5.679324 4.740563 2.553813 6.860504 7.411408 8.975599 4.692843 6.117820 5.517202 5.194661 3.425527 7.510660 3.857689 2.159674 3.390729 1.082545 2.141780 7.912945 8.641538 3.901618 4.573794 4.890691 5.953209 6.201982 6.636724 6.300579 5.718247 5.211045 5.896587 4.513833 7.585443 8.159724 8.043964 2.488632 4.288230 0.000000 3.803654 11.627407 2.978405 4.385702 8.408991 2.135706 3.238968 2.149582 3.487457 3.923660 2.838418 4.905243 4.590370 3.689993 4.753051 5.873616 6.087540 7.003701 7.090141 1.078428 3.153879 8.867896 8.785980 9.747444 9.596982 10.492512 10.411100 4.582445 2.674417 3.805230 5.493860 5.699743 3.479783 3.213307 4.738158 6.131281 6.484796 7.976833 0.000000 7.412805 14.966531 5.349939 5.001545 10.806422 3.130764 2.100487 2.154235 5.256511 5.417622 4.475377 5.616016 6.721329 4.494166 7.602416 7.436009 8.932983 8.783726 9.455138 3.136565 1.079271 11.604311 11.545574 12.684040 12.581536 13.641026 13.581144 6.426769 5.152517 4.649692 5.431563 6.693046 3.460281 4.665326 5.036812 7.056341 9.660585 9.436947 4.166817 0.000000 5.158081 4.881644 7.153803 7.191504 2.654454 7.820693 8.752497 9.826754 6.331495 8.259470 6.422586 7.981834 4.962187 9.539246 4.215500 4.781818 3.157949 3.891504 2.942841 8.572739 9.858065 2.147536 1.083084 3.397291 2.155112 3.877988 3.391867 8.443561 5.880069 6.244055 8.934142 7.605119 9.588248 9.775497 10.391856 5.660727 3.029651 4.264372 8.284541 10.815128 0.000000 6.338953 4.887281 7.961242 8.329836 2.588591 9.855660 10.865225 11.711140 7.648335 8.607360 8.509308 8.409383 6.165296 10.094627 5.361713 5.843095 4.054911 4.688790 3.615381 10.441066 11.883825 2.139117 3.394280 1.082783 3.876656 2.161016 3.393599 8.264167 8.167222 8.655804 9.354717 7.605996 10.557269 10.340362 10.654832 6.729904 3.714537 4.839342 10.002456 12.868449 4.278761 0.000000 6.491887 2.860625 9.034007 9.441436 4.565677 9.691029 10.736597 11.507536 8.416589 10.236584 8.389383 10.181915 7.110076 11.470407 6.081767 7.148660 4.999041 6.269429 5.117244 10.231804 11.725475 3.392520 2.153461 3.876272 1.082257 3.402118 2.150233 10.319189 7.641324 8.333018 11.188840 9.819063 11.584431 11.536954 12.366283 8.089004 4.365436 6.648710 9.766422 12.719731 2.493420 4.958896 0.000000 7.477662 2.861821 9.698920 10.347287 4.533485 11.411149 12.533214 13.168186 9.460074 10.531597 10.090566 10.532140 8.008368 11.949252 6.937845 7.908766 5.619750 6.802169 5.540373 11.855849 13.488092 3.391692 3.877166 2.155531 3.402656 1.082213 2.148851 10.184426 9.528123 10.278748 11.539082 9.830369 12.411899 12.032584 12.600573 8.880763 4.876407 7.038781 11.275034 14.520765 4.960178 2.502146 4.290531 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307291 0.0642319 0.0608098 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.46D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94715835139 -2045.03253295931 -0.085374607916 -2045.03226638843 0.000266570876 -2045.03314027784 -0.000873889413 -2045.03318584442 -0.000045566577 -2045.03319932948 -0.000013485060 -2045.03320064553 -0.000001316048 -2045.03320074220 -0.000000096672 -2045.03320075882 -0.000000016624 -2045.03320075990 -0.000000001077 -2045.03320076012 -0.000000000225 -2045.03320076036 -0.000000000234 -2045.03320076 12 2.037824777044e+03 -1.019667521702e+04 3.419426327481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53621.900S Mon Jul 19 13:44:28 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0332008 RMSD=5.008e-09 Dipole=-0.5998832,1.4266058,-0.3012077 Quadrupole=-7.7289,2.4143423,5.3145578,11.9742284,-5.8809671,-3.1847765 PG=C01 [X(C19H17Cl2N3O3)] 0 0.2273816823 -1.5026813921 -1.2681561759 0 -7.6769586573 -0.0936421604 -1.1508289086 0 3.0201603755 -0.4111906425 -0.8926143142 0 3.5003454307 0.8164614091 0.9518718992 0 -2.5688813923 2.4633301234 0.3461996902 0 3.7613989929 -2.1019165965 1.2397414071 0 4.7798311856 -1.9159948569 2.1201133016 0 5.3372010395 -3.4745665327 0.5726809452 0 2.5571225302 -0.0830405519 0.4103960392 0 4.1100172659 0.4673886149 -1.2549890696 0 2.5351579924 -1.336809968 1.3083659522 0 4.0558434543 1.5321879261 -0.1535138482 0 1.1565135195 0.54712154 0.3522364745 0 5.4206847503 -0.3018214002 -1.3030311241 0 0.0804495772 0.0005831239 -0.3565241738 0 0.9085696122 1.7235440355 1.0704145158 0 -1.1749591381 0.6039850659 -0.3764648711 0 -0.3326381716 2.3427814021 1.0736206025 0 -1.3766279779 1.779365998 0.3431245666 0 4.1190879752 -3.0306982272 0.3246654037 0 5.6958605965 -2.7614319076 1.6781075148 0 -3.7382648159 1.8143356761 -0.0176442512 0 -4.2211024421 0.7399848662 0.7266021134 0 -4.4548936909 2.312252083 -1.0993968184 0 -5.4313332036 0.1500040068 0.3764243844 0 -5.6713624326 1.7292439722 -1.448281123 0 -6.146787504 0.6504387346 -0.7093682929 0 3.8694661515 0.8902677569 -2.2340314279 0 1.7095818585 -1.9800414217 1.0084153154 0 2.3874927446 -1.0204659494 2.3399397544 0 5.0355996227 1.9016543565 0.1472158211 0 3.4080708361 2.3722752887 -0.4315921637 0 5.6956417466 -0.6561124795 -0.3076327286 0 5.3329661551 -1.1648059691 -1.9648294689 0 6.2199455866 0.3438052267 -1.6796208232 0 1.7224615572 2.1509248234 1.641645973 0 -1.9774732557 0.1577986773 -0.9465688713 0 -0.5086056198 3.2534366721 1.6318736377 0 3.4720548266 -3.3268524491 -0.4856722141 0 6.6488467092 -2.8731317497 2.1722401342 0 -3.6506722602 0.3709951945 1.5701229116 0 -4.0581252323 3.1520320892 -1.6559606651 0 -5.8209306313 -0.6850245116 0.9440703337 0 -6.2419564132 2.1063518135 -2.2869683891