Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization difenoconazole_RS CONF123 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-2557070/Gau-21647.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557070/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF123/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF123 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 1.7312 1.7268 1.3965 1.422 1.3911 1.4093 1.3581 1.3657 1.3361 1.4341 1.3415 1.3099 1.3075 1.351 1.5329 1.5281 1.5315 1.5144 1.0945 1.0896 1.0889 1.0902 1.0969 1.3941 1.3914 1.0895 1.0912 1.0907 1.3849 1.3839 1.0814 1.3865 1.0814 1.3877 1.0817 1.0787 1.0788 1.3856 1.3889 1.3858 1.0818 1.3844 1.0824 1.3852 1.081 1.3867 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.8408 106.4966 119.9714 121.8493 109.6858 128.3443 102.6102 102.536 106.3155 110.0024 111.3186 108.4379 111.0498 109.6325 102.8022 110.4439 108.6175 113.7964 110.9233 109.9601 112.3603 108.9795 108.3886 109.6123 109.4835 107.9083 103.1766 108.5332 111.3807 113.3747 111.6703 108.6139 123.6798 119.484 116.8075 111.1357 110.1272 111.5242 107.6605 108.0716 108.1854 121.8198 116.395 121.7815 122.6153 118.8029 118.5813 119.7517 120.4277 119.8197 119.0175 119.831 121.1494 116.5112 123.4453 119.9919 110.2157 122.9959 126.7884 114.9492 121.75 123.2984 117.8676 121.752 120.3139 119.938 119.7455 120.3145 119.7493 120.543 119.7063 119.6704 120.0712 120.2571 119.8105 120.0142 120.173 119.8013 119.6844 120.514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -17.3912 -134.6013 103.6714 -3.133 118.6223 -120.7135 32.4147 150.6625 -88.8202 -33.4263 -153.9732 86.5035 -151.2489 31.3678 -131.86 51.0978 -176.8259 -0.5071 92.387 -145.9254 -28.7315 -83.1924 38.4952 155.6891 0.5982 -179.42 176.6107 -3.4074 0.271 -179.1799 -0.3965 179.6225 0.0728 179.5142 52.3869 -68.9393 172.8753 -63.4937 175.1802 56.9947 175.113 53.7868 -64.3986 45.5685 -136.4457 163.8185 -18.1958 -76.3735 101.6123 21.9964 139.1788 -97.7342 -97.4547 19.7277 142.8147 137.933 -104.8846 18.2025 55.4604 174.6755 -65.2019 170.4741 -70.3107 49.8118 -64.3984 54.8167 174.9392 0.8594 -179.8711 -177.1761 2.0934 -179.8472 -0.1197 -1.7251 178.0024 178.3317 -1.3268 -0.9754 179.3661 0.227 179.7155 -179.5011 -0.0126 -178.0949 -0.6158 1.5657 179.0448 178.276 0.9796 -1.2055 -178.5019 -176.9043 2.5929 0.1823 179.6795 177.3039 -2.2721 0.3329 -179.2431 -0.634 179.7839 179.8717 0.2896 -0.3923 -179.845 179.1874 -0.2654 -179.6015 0.5761 -0.0202 -179.8425 -179.8843 -0.0617 -0.4324 179.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2700.6277065280 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= 1.43D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.83D-07 NBFU= 709 Berny optimization. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00218 0.00308 0.00588 0.00771 0.01038 0.01428 0.01549 0.02122 0.02156 0.02216 0.02250 0.02256 0.02260 0.02266 0.02270 0.02273 0.02276 0.02278 0.02279 0.02279 0.02280 0.02281 0.02282 0.02290 0.02591 0.02601 0.02704 0.03532 0.03858 0.04319 0.04557 0.04925 0.05309 0.05589 0.05751 0.05799 0.05920 0.05961 0.06896 0.07797 0.09446 0.09813 0.10528 0.11179 0.11422 0.12993 0.15167 0.15393 0.15724 0.15896 0.15963 0.15986 0.15999 0.16000 0.16003 0.16022 0.16028 0.16050 0.16082 0.16394 0.19266 0.21040 0.21248 0.22005 0.22441 0.23055 0.23307 0.23667 0.24125 0.24219 0.24759 0.24984 0.25081 0.25315 0.26364 0.28284 0.29112 0.30327 0.30974 0.32583 0.33622 0.33887 0.34008 0.34335 0.34573 0.34656 0.34793 0.34872 0.34953 0.34971 0.35639 0.35717 0.35785 0.35817 0.35865 0.35875 0.35935 0.36141 0.36369 0.36736 0.38697 0.39138 0.40977 0.41369 0.43491 0.43536 0.43693 0.44828 0.45119 0.45708 0.47467 0.47763 0.47889 0.48055 0.48198 0.48266 0.48424 0.51164 0.51772 0.52941 0.54155 0.54909 0.56884 0.61338 0.67768 -2.99750356e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33167 3.32243 2.68598 2.73251 2.66745 2.70042 2.59882 2.61680 2.56812 2.73441 2.55496 2.49939 2.49436 2.57662 2.91497 2.90428 2.89655 2.87326 2.06597 2.05729 2.05800 2.05873 2.07260 2.65050 2.64111 2.06174 2.06792 2.06304 2.62604 2.62769 2.04544 2.63173 2.04376 2.63265 2.04436 2.03799 2.03953 2.62719 2.63364 2.63271 2.04614 2.62897 2.04658 2.62924 2.04512 2.63272 2.04528 1.91250 1.85756 2.09228 2.13194 1.91151 2.23888 1.78755 1.79178 1.85609 1.93038 1.93530 1.87970 1.94166 1.91921 1.78737 1.92949 1.86817 1.98729 1.94690 1.93578 1.97196 1.89311 1.88999 1.90815 1.89343 1.90639 1.79415 1.88181 1.92847 1.98483 1.95051 1.91916 2.16412 2.07862 2.04003 1.92826 1.91980 1.93098 1.89302 1.89309 1.89786 2.12996 2.02784 2.12535 2.13905 2.05900 2.08512 2.08727 2.11026 2.08565 2.07499 2.10307 2.10511 2.02287 2.15978 2.09935 1.92624 2.13956 2.21732 2.00767 2.12316 2.15232 2.05637 2.11629 2.10854 2.08953 2.08097 2.11268 2.08772 2.09102 2.10445 2.08305 2.10382 2.09631 2.08433 2.10351 2.09530 2.08607 2.08397 2.11315 -0.17627 -2.21241 1.93688 -0.20112 1.92224 -2.25079 0.51403 2.58379 -1.59504 -0.62685 -2.72860 1.45680 -2.75488 0.43902 -2.20966 0.99902 -3.10657 -0.00586 1.62706 -2.53765 -0.47070 -1.46544 0.65303 2.71998 0.00704 -3.12209 3.10454 -0.02459 0.00301 -3.12982 -0.00479 3.12365 0.00103 3.13370 0.83381 -1.27614 2.92960 -1.18766 2.98558 0.90814 2.97711 0.86716 -1.21028 0.86523 -2.30807 2.92710 -0.24621 -1.27517 1.83472 0.49691 2.52619 -1.57135 -1.58641 0.44287 2.62851 2.48956 -1.76434 0.42130 0.94737 3.03675 -1.14931 2.94807 -1.24573 0.85140 -1.12209 0.96730 3.06443 0.00412 3.13680 -3.10641 0.02628 -3.13385 0.00140 -0.02173 3.11352 3.12161 -0.01553 -0.01157 3.13448 0.00240 3.13865 -3.13276 0.00349 -3.10020 -0.00897 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-0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33168 3.32245 2.68599 2.73250 2.66744 2.70042 2.59882 2.61679 2.56811 2.73442 2.55496 2.49939 2.49437 2.57661 2.91497 2.90425 2.89655 2.87326 2.06598 2.05729 2.05800 2.05873 2.07260 2.65050 2.64111 2.06174 2.06792 2.06304 2.62604 2.62768 2.04544 2.63174 2.04376 2.63265 2.04436 2.03799 2.03953 2.62720 2.63364 2.63271 2.04614 2.62898 2.04658 2.62923 2.04512 2.63271 2.04527 1.91249 1.85756 2.09228 2.13196 1.91150 2.23888 1.78758 1.79180 1.85610 1.93038 1.93529 1.87971 1.94164 1.91923 1.78737 1.92948 1.86817 1.98730 1.94690 1.93577 1.97196 1.89311 1.88999 1.90815 1.89344 1.90638 1.79415 1.88179 1.92847 1.98483 1.95053 1.91916 2.16413 2.07861 2.04004 1.92826 1.91980 1.93099 1.89302 1.89310 1.89785 2.12996 2.02784 2.12535 2.13905 2.05900 2.08512 2.08726 2.11027 2.08565 2.07499 2.10307 2.10511 2.02287 2.15977 2.09936 1.92624 2.13956 2.21732 2.00764 2.12318 2.15233 2.05635 2.11632 2.10854 2.08953 2.08096 2.11269 2.08772 2.09102 2.10444 2.08304 2.10382 2.09632 2.08433 2.10351 2.09530 2.08607 2.08396 2.11315 -0.17623 -2.21238 1.93688 -0.20114 1.92224 -2.25080 0.51398 2.58376 -1.59506 -0.62682 -2.72856 1.45685 -2.75472 0.43917 -2.21007 0.99861 -3.10661 -0.00585 1.62702 -2.53770 -0.47076 -1.46554 0.65293 2.71987 0.00706 -3.12209 3.10461 -0.02454 0.00297 -3.12981 -0.00484 3.12363 0.00108 3.13370 0.83389 -1.27606 2.92969 -1.18760 2.98564 0.90820 2.97718 0.86723 -1.21020 0.86523 -2.30802 2.92709 -0.24616 -1.27517 1.83476 0.49690 2.52617 -1.57136 -1.58642 0.44285 2.62850 2.48955 -1.76436 0.42129 0.94737 3.03675 -1.14931 2.94809 -1.24571 0.85141 -1.12207 0.96731 3.06443 0.00413 3.13684 -3.10644 0.02627 -3.13388 0.00137 -0.02172 3.11353 3.12162 -0.01551 -0.01158 3.13447 0.00238 3.13864 -3.13278 0.00349 -3.10019 -0.00896 0.03701 3.12824 3.10055 0.01344 -0.03571 -3.12282 -3.07859 0.05889 -0.00377 3.13371 3.08312 -0.05905 0.01061 -3.13155 -0.00528 3.14052 3.14051 0.00313 -0.00830 -3.13990 3.13387 0.00227 -3.13540 0.00756 0.00201 -3.13823 -3.14097 -0.00073 -0.00932 3.13092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001025 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.340679e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.763 1.7582 1.4214 1.446 1.4116 1.429 1.3752 1.3848 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5425 1.5369 1.5328 1.5205 1.0933 1.0887 1.089 1.0894 1.0968 1.4026 1.3976 1.091 1.0943 1.0917 1.3896 1.3905 1.0824 1.3927 1.0815 1.3931 1.0818 1.0785 1.0793 1.3903 1.3937 1.3932 1.0828 1.3912 1.083 1.3913 1.0822 1.3932 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5782 106.4303 119.8786 122.1514 109.5216 128.2784 102.4193 102.6615 106.3458 110.6025 110.8848 107.6991 111.2488 109.9624 102.4086 110.5516 107.0383 113.8631 111.5491 110.9118 112.985 108.467 108.2884 109.3288 108.4855 109.2278 102.7971 107.8197 110.4932 113.7221 111.7561 109.9599 123.995 119.0963 116.8854 110.4811 109.9965 110.6369 108.4622 108.4663 108.7392 122.0379 116.1866 121.7737 122.5586 117.9719 119.4685 119.5915 120.9091 119.499 118.8884 120.4972 120.6137 115.9017 123.7465 120.2839 110.3653 122.5875 127.0428 115.0309 121.6483 123.3188 117.8215 121.2547 120.8104 119.7211 119.2308 121.0477 119.6177 119.8064 120.5758 119.3497 120.54 120.1098 119.4233 120.5225 120.0517 119.5231 119.4024 121.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.0995 -126.7615 110.9749 -11.5233 110.1364 -128.9606 29.4515 148.0403 -91.3891 -35.916 -156.3371 83.4688 -157.8427 25.154 -126.6041 57.2396 -177.9935 -0.3359 93.2237 -145.3968 -26.9694 -83.9637 37.4159 155.8433 0.4035 -178.8826 177.8771 -1.409 0.1724 -179.3256 -0.2746 178.9718 0.0589 179.5476 47.7738 -73.1174 167.854 -68.0477 171.0611 52.0325 170.5759 49.6847 -69.344 49.5741 -132.2427 167.7102 -14.1066 -73.0616 105.1216 28.4707 144.7401 -90.0318 -90.8948 25.3747 150.6028 142.6411 -101.0894 24.1387 54.2802 173.9932 -65.8504 168.9121 -71.3748 48.7816 -64.2908 55.4222 175.5787 0.236 179.7256 -177.9841 1.5055 -179.5565 0.0802 -1.2453 178.3914 178.8548 -0.8899 -0.663 179.5922 0.1373 179.8313 -179.4942 0.1999 -177.6284 -0.5139 2.12 179.2345 177.6481 0.7699 -2.0456 -178.9238 -176.3903 3.3738 -0.2161 179.548 176.6502 -3.3829 0.6084 -179.4247 -0.3021 179.9388 179.9382 0.1791 -0.4755 -179.9032 179.5579 0.1302 -179.6452 0.433 0.115 -179.8068 -179.9641 -0.0421 -0.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0525212325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.486946 0.000000 2.933678 10.928658 0.000000 4.510449 10.154323 2.230836 0.000000 4.979027 5.853866 6.352806 6.312739 0.000000 4.427957 12.496610 2.809004 2.877659 7.778589 0.000000 5.702423 12.943310 3.780713 3.145453 8.606654 1.336054 0.000000 5.870812 14.520762 4.086348 4.548558 9.813658 2.172881 2.243642 0.000000 3.160666 10.228869 1.396454 1.391081 5.691188 2.465602 3.292827 4.329370 0.000000 4.160625 10.958171 1.421957 2.305551 7.006086 3.660608 4.279877 4.569366 2.306505 0.000000 3.471000 11.202006 2.400891 2.373544 6.364726 1.434142 2.421568 3.567154 1.532894 3.513679 0.000000 4.881975 10.104253 2.309210 1.409316 6.666115 3.869387 4.154718 5.126712 2.243806 1.531470 3.542232 0.000000 2.735997 8.915975 2.415927 2.407729 4.163392 3.788456 4.640332 5.761165 1.528086 3.262341 2.501765 3.042475 0.000000 5.178580 12.410939 2.412405 3.219712 8.492113 3.747899 4.149376 3.884001 3.377118 1.514400 4.156263 2.551546 4.611196 0.000000 1.731194 8.942257 2.969011 3.710666 3.609102 4.536619 5.602045 6.384115 2.577096 3.994697 3.251513 4.170320 1.394131 5.322315 0.000000 3.995786 7.804204 3.583995 2.742787 3.656831 4.695631 5.271014 6.748125 2.522721 4.088162 3.420137 3.359041 1.391435 5.472762 2.372637 0.000000 2.654546 7.928037 4.298936 4.818472 2.334081 5.847382 6.862193 7.747908 3.850093 5.182149 4.496499 5.211482 2.428016 6.584277 1.384890 2.752168 0.000000 4.496314 6.606836 4.755031 4.115082 2.418175 5.973826 6.591451 8.054623 3.818145 5.261725 4.622765 4.586621 2.434558 6.712875 2.767452 1.383904 2.402427 0.000000 3.957970 6.680054 5.036852 4.978665 1.358113 6.462755 7.290013 8.492243 4.334621 5.717745 5.063158 5.380667 2.807330 7.190018 2.397090 2.388305 1.386504 1.387692 0.000000 4.578962 13.501947 3.066902 3.842777 8.605505 1.341513 2.189117 1.307491 3.298948 3.868843 2.498712 4.514575 4.631446 3.572993 5.134665 5.725712 6.492292 6.975703 7.302291 0.000000 6.384276 14.144919 4.370826 4.131680 9.748495 2.065184 1.309887 1.350997 4.249036 4.731115 3.447675 4.873986 5.693012 4.175130 6.552739 6.445491 7.874751 7.784689 8.418379 2.074015 0.000000 6.188518 4.489766 7.218900 6.914598 1.365651 8.719744 9.432034 10.774278 6.524787 7.670639 7.326187 7.144319 5.031057 9.180568 4.717646 4.235204 3.547421 2.875759 2.358512 9.617583 10.608284 0.000000 7.316773 3.985526 8.430401 7.970824 2.356683 9.688522 10.335875 11.799616 7.621783 8.929400 8.276668 8.314626 6.139855 10.429001 5.859104 5.246761 4.666208 3.864909 3.471852 10.654251 11.559770 1.385619 0.000000 6.537790 3.985322 7.176407 6.837724 2.406328 8.972679 9.640124 10.942820 6.617660 7.376724 7.654520 6.804326 5.219334 8.881957 5.057324 4.383915 4.061945 3.184502 2.955436 9.836615 10.772055 1.388915 2.406609 0.000000 8.561060 2.697738 9.461734 8.848603 3.628959 10.784168 11.348913 12.891634 8.655851 9.814306 9.399530 9.087669 7.216808 11.313269 7.055575 6.201287 5.908840 4.848488 4.662597 11.786729 12.584712 2.399371 1.385802 2.778262 0.000000 7.903113 2.697434 8.358592 7.835680 3.659417 10.139247 10.711487 12.105960 7.779847 8.420726 8.850118 7.722797 6.445899 9.899666 6.401491 5.483078 5.441627 4.318487 4.287824 11.047289 11.857901 2.398763 2.775275 1.384446 2.406679 0.000000 8.811648 1.726753 9.422866 8.780238 4.127278 10.981623 11.513725 13.025337 8.718298 9.580131 9.649419 8.815478 7.341471 11.066248 7.280565 6.294533 6.225193 5.027944 4.983317 11.958842 12.714784 2.763014 2.395728 2.397574 1.385159 1.386684 0.000000 4.189499 10.644382 2.052677 3.169300 6.847381 4.652307 5.357505 5.514701 3.038813 1.094460 4.363194 2.177245 3.588324 2.150079 4.062605 4.374818 5.089931 5.353113 5.652110 4.766533 5.786123 7.457855 8.780787 7.036047 9.621779 8.056617 9.293445 0.000000 2.795085 11.373230 2.730227 3.311100 6.150614 2.064077 3.241063 3.930352 2.158292 4.065573 1.089596 4.349223 2.682790 4.740974 2.941219 3.775478 4.140476 4.777558 4.925177 2.709266 4.092559 7.254269 8.188398 7.710792 9.402163 8.983773 9.751071 4.758736 0.000000 4.203435 10.899013 3.329242 2.603198 6.264705 2.056164 2.542192 4.195182 2.156154 4.295744 1.088925 3.965614 2.766610 4.989203 3.650949 3.275702 4.699848 4.411249 5.017544 3.311794 3.766212 7.151675 7.966296 7.570117 9.056952 8.703246 9.381796 5.157621 1.761435 0.000000 5.924674 10.655933 3.196637 2.037501 7.623332 4.284689 4.257466 5.243734 3.154591 2.204251 4.236807 1.090192 4.067975 2.634722 5.246860 4.236476 6.275525 5.453962 6.360322 4.892131 4.836815 8.004914 9.133409 7.589632 9.818264 8.393633 9.475174 2.849105 5.151036 4.569054 0.000000 4.998286 9.107598 2.900319 2.077596 6.018813 4.772031 5.120975 6.174790 2.741284 2.188406 4.189186 1.096870 2.977411 3.420478 4.029343 2.987815 4.834531 4.005614 4.820462 5.470137 5.927847 6.351269 7.543601 5.875402 8.230646 6.727745 7.862012 2.349658 4.894383 4.514078 1.776236 0.000000 5.020683 13.060693 2.655446 4.031729 8.851811 3.978043 4.568532 3.780217 3.860282 2.161062 4.467819 3.490171 5.044742 1.089472 5.512898 6.085077 6.792613 7.274916 7.575430 3.449930 4.410211 9.641742 10.915696 9.395533 11.865890 10.479604 11.661232 2.527793 4.838668 5.427195 3.706919 4.286729 0.000000 6.089348 12.593648 3.352444 3.857762 9.090073 4.745838 4.978059 4.743494 4.250660 2.149712 5.149639 2.887020 5.380871 1.091157 6.131481 6.089188 7.314686 7.284290 7.823021 4.596083 4.938726 9.660527 10.927208 9.217093 11.715614 10.133694 11.346994 2.452898 5.788241 5.909124 2.657590 3.603703 1.760362 0.000000 5.560877 12.820776 2.735828 3.043324 8.861581 3.127863 3.264315 3.080719 3.370374 2.166785 3.824798 2.751651 4.795059 1.090665 5.652466 5.600660 6.967692 6.928915 7.520885 3.010024 3.184389 9.568424 10.748160 9.360933 11.649397 10.376868 11.472743 3.066390 4.538919 4.558565 2.638285 3.792779 1.764568 1.767204 0.000000 4.865823 8.011744 3.858502 2.359939 4.535910 4.634697 4.939065 6.640953 2.691871 4.126141 3.538777 3.050767 2.134345 5.387128 3.355697 1.081398 3.833430 2.125213 3.362508 5.774457 6.142769 4.911232 5.815302 4.940603 6.623108 5.861266 6.634944 4.560536 4.157337 3.225350 3.715470 2.739842 6.148384 5.915404 5.378840 0.000000 2.772146 8.234389 4.985221 5.790899 2.545774 6.563841 7.667598 8.357459 4.721339 5.917269 5.262046 6.129335 3.405273 7.266006 2.145761 3.833550 1.081401 3.381309 2.140797 7.067849 8.612283 3.825840 4.863942 4.427933 6.138220 5.798121 6.525822 5.723166 4.732428 5.537528 7.209688 5.764348 7.341390 8.009332 7.711269 4.914775 0.000000 5.577601 5.819226 5.664379 4.710711 2.703785 6.746552 7.212862 8.841584 4.661483 6.030426 5.437890 5.150963 3.404844 7.460158 3.848842 2.138807 3.390086 1.081676 2.156060 7.829639 8.446060 2.665001 3.414264 2.905170 4.191820 3.779765 4.336860 6.128956 5.689260 5.079835 5.886395 4.482289 8.111401 7.947988 7.633735 2.439350 4.284580 0.000000 3.950369 13.522165 2.954488 4.302487 8.402559 2.130613 3.215129 2.136010 3.470403 3.917439 2.827906 4.837655 4.617776 3.720045 4.835417 5.865717 6.171403 7.018986 7.145277 1.078742 3.132412 9.490200 10.568395 9.727384 11.747767 10.992361 11.933629 4.631170 2.670977 3.789787 5.365827 5.695620 3.333202 4.776049 3.450705 6.100304 6.607606 7.959756 0.000000 7.454761 14.853925 5.331841 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5.085693 8.492351 8.300124 8.558218 4.597692 4.094847 3.024043 9.058650 11.042872 4.280546 0.000000 9.453586 2.844648 10.417089 9.735068 4.496733 11.594627 12.123092 13.728961 9.551740 10.808299 10.204759 10.044887 8.120461 12.300120 7.961763 7.080529 6.801875 5.735587 5.566395 12.631171 13.381624 3.379726 2.142500 3.859266 1.081007 3.386393 2.143882 10.654862 10.191597 9.790637 10.755952 9.211975 12.862103 12.720110 12.594457 7.458642 6.992311 5.031070 12.613521 14.151080 2.473509 4.941563 0.000000 8.375577 2.842022 8.581232 8.050874 4.541525 10.514336 11.049637 12.397212 8.106558 8.468521 9.295216 7.758347 6.875720 9.903097 6.912481 5.939244 6.071456 4.929847 5.004761 11.385693 12.149855 3.379798 3.856325 2.140724 3.385621 1.081062 2.144415 8.024618 9.501161 9.207843 8.346256 6.705528 10.509307 10.022163 10.435232 6.228634 6.456517 4.417864 11.342515 12.898792 4.938099 2.461594 4.278272 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4336249 0.0624507 0.0598564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.386593 6.405822 1.446990 2.456328 3.600397 1.542536 3.505931 0.000000 5.016817 10.305470 2.322246 1.428999 6.772222 3.901924 4.186204 5.222336 2.274994 1.532787 3.560309 0.000000 2.774728 9.007957 2.437154 2.434527 4.188448 3.819246 4.723262 5.806119 1.536876 3.367411 2.521929 3.107329 0.000000 5.334120 12.707658 2.438503 3.163728 8.635362 3.518843 3.818882 3.681173 3.341427 1.520464 4.019521 2.558693 4.653008 0.000000 1.763042 9.053699 3.018174 3.754543 3.627418 4.528424 5.646322 6.368341 2.596094 4.162488 3.252910 4.272451 1.402584 5.435842 0.000000 4.041194 7.856586 3.584881 2.747403 3.684356 4.772482 5.413597 6.846456 2.530680 4.154865 3.470173 3.386718 1.397617 5.486164 2.386101 0.000000 2.683612 8.031278 4.344270 4.861477 2.346065 5.851649 6.926199 7.737492 3.871903 5.362986 4.508402 5.319126 2.439466 6.722480 1.389642 2.767285 0.000000 4.542202 6.637428 4.766253 4.129312 2.441465 6.047379 6.737518 8.142600 3.833508 5.363351 4.672639 4.635500 2.445115 6.768908 2.781443 1.390512 2.416011 0.000000 3.994219 6.744905 5.063408 5.006748 1.375238 6.500438 7.396331 8.527656 4.351814 5.867280 5.092763 5.463540 2.816000 7.298443 2.404565 2.397098 1.392654 1.393139 0.000000 4.469913 13.621788 3.097477 3.953300 8.609870 1.352028 2.214227 1.319958 3.340693 3.841135 2.519054 4.593573 4.646330 3.432109 5.093936 5.784040 6.455036 7.021660 7.302616 0.000000 6.333921 14.361951 4.392222 4.262274 9.851643 2.090286 1.322619 1.363487 4.316712 4.633615 3.486679 4.944738 5.771267 3.858447 6.579287 6.586792 7.916828 7.925122 8.509516 2.095319 0.000000 6.273534 4.522534 7.290553 6.972329 1.384751 8.788970 9.572955 10.854410 6.576462 7.883694 7.375476 7.276739 5.075073 9.369365 4.770299 4.260900 3.597838 2.885383 2.388763 9.656897 10.743567 0.000000 7.349163 4.022129 8.456137 7.962621 2.376414 9.688726 10.406741 11.813577 7.613310 9.091820 8.253542 8.395570 6.130616 10.549635 5.861251 5.228377 4.676460 3.845926 3.474701 10.627493 11.627338 1.390251 0.000000 6.698260 4.021028 7.318096 6.983117 2.421246 9.127004 9.867556 11.119976 6.748722 7.675662 7.782295 7.023012 5.335076 9.186633 5.180053 4.463823 4.165827 3.227098 3.017337 9.967737 11.001693 1.393661 2.420723 0.000000 8.625042 2.727224 9.511218 8.858343 3.655017 10.806013 11.440620 12.939406 8.667692 10.006135 9.390975 9.193678 7.228133 11.473500 7.083762 6.193424 5.943321 4.835867 4.680107 11.789874 12.681688 2.407119 1.393169 2.794818 0.000000 8.073857 2.727102 8.508847 7.981415 3.682486 10.298717 10.945160 12.302779 7.912167 8.732101 8.973221 7.951699 6.560573 10.226876 6.526657 5.555798 5.547050 4.353155 4.347094 11.192570 12.103427 2.407097 2.793360 1.391194 2.424400 0.000000 8.930141 1.758156 9.521912 8.854110 4.147394 11.071288 11.676201 13.152391 8.787302 9.832562 9.701998 8.982253 7.400909 11.314476 7.355445 6.320698 6.293143 5.032045 5.017288 12.035352 12.889624 2.764384 2.403509 2.404297 1.391331 1.393174 0.000000 4.475871 11.082043 2.052440 3.208552 7.152908 4.582108 5.248413 5.390419 3.110580 1.093266 4.391909 2.185330 3.771891 2.166489 4.334136 4.522612 5.393722 5.555231 5.921736 4.690533 5.645168 7.809949 9.095666 7.465503 9.969965 8.502043 9.692920 0.000000 2.755157 11.399824 2.793948 3.321347 6.140530 2.068082 3.266708 3.946026 2.162475 4.107842 1.088673 4.381081 2.667375 4.677853 2.902291 3.784482 4.107207 4.781913 4.907724 2.713952 4.116748 7.252218 8.112027 7.785736 9.340108 9.052677 9.749186 4.841631 0.000000 4.231403 10.981160 3.350549 2.556268 6.360320 2.066106 2.565568 4.224306 2.151907 4.252295 1.089045 3.937749 2.814453 4.785791 3.692727 3.362305 4.760598 4.508178 5.098523 3.331043 3.797456 7.236220 7.973172 7.722556 9.066501 8.840280 9.446588 5.173731 1.775425 0.000000 6.064569 10.825048 3.239728 2.044928 7.704499 4.339796 4.296665 5.406113 3.186510 2.209044 4.251690 1.089431 4.116981 2.666538 5.338075 4.236844 6.367672 5.471570 6.418709 5.026051 4.949110 8.106868 9.177262 7.784416 9.885393 8.599191 9.610602 2.836940 5.183482 4.509441 0.000000 5.089434 9.339749 2.845382 2.083832 6.114555 4.788830 5.169916 6.241315 2.732416 2.190568 4.189477 1.096773 3.007786 3.458938 4.096324 2.995441 4.916991 4.042252 4.888030 5.506581 6.001127 6.487473 7.644202 6.096755 8.364698 6.970461 8.053384 2.379248 4.890285 4.498973 1.790400 0.000000 5.166828 13.374645 2.658808 3.971639 8.997154 3.677494 4.169844 3.421414 3.806953 2.159404 4.301156 3.490478 5.073702 1.091028 5.618176 6.092755 6.929117 7.328768 7.683219 3.188166 3.975066 9.838300 11.045859 9.707291 12.039003 10.817139 11.922638 2.537169 4.751366 5.208766 3.735835 4.309076 0.000000 6.289700 12.996869 3.380969 3.811804 9.306719 4.521887 4.628189 4.512897 4.236715 2.155744 5.025779 2.902704 5.462242 1.094295 6.296297 6.141276 7.517103 7.391526 7.995595 4.449337 4.584622 9.932249 11.133657 9.613457 11.969037 10.561951 11.695712 2.475710 5.737044 5.710230 2.677570 3.686553 1.773131 0.000000 5.616038 12.968987 2.750810 2.924951 8.873235 2.855820 2.862511 2.971955 3.265709 2.161873 3.604308 2.738365 4.739497 1.091711 5.653715 5.517166 6.981415 6.874290 7.505508 2.919037 2.878512 9.617254 10.712653 9.537810 11.650266 10.572398 11.573797 3.071869 4.393545 4.240624 2.681573 3.797168 1.771079 1.776769 0.000000 4.903001 8.058521 3.828382 2.325728 4.573898 4.729779 5.106223 6.771534 2.680732 4.117669 3.590998 3.013670 2.131672 5.326259 3.364371 1.082399 3.849605 2.141484 3.378481 5.858222 6.316512 4.940510 5.803062 5.018603 6.616123 5.931742 6.659870 4.614597 4.172395 3.307865 3.648186 2.691211 6.085186 5.879110 5.237142 0.000000 2.800747 8.344673 5.046037 5.841866 2.543513 6.553548 7.713180 8.319590 4.749284 6.124292 5.269325 6.252559 3.420249 7.440866 2.155179 3.848756 1.081510 3.391604 2.143000 7.009185 8.629417 3.874425 4.879114 4.523900 6.180005 5.901799 6.598251 6.060388 4.697292 5.593307 7.321992 5.859588 7.520616 8.254656 7.756254 4.931056 0.000000 5.623729 5.796046 5.671987 4.725195 2.716602 6.847841 7.395610 8.965121 4.682562 6.114676 5.504919 5.187250 3.420204 7.503264 3.863191 2.151913 3.399304 1.081830 2.155506 7.903726 8.627638 2.635574 3.376750 2.879361 4.147343 3.745782 4.288628 6.306029 5.708236 5.195927 5.886444 4.511751 8.153707 8.039322 7.571156 2.472041 4.287732 0.000000 3.799497 13.588891 2.990705 4.394796 8.346189 2.135808 3.239041 2.149522 3.493537 3.934117 2.838475 4.915603 4.592751 3.698088 4.751618 5.873486 6.083303 7.008137 7.089505 1.078456 3.153854 9.472659 10.488380 9.799182 11.698887 11.079600 11.955155 4.592538 2.670987 3.803821 5.505275 5.709176 3.219278 4.745611 3.487575 6.131930 6.499524 7.971110 0.000000 7.408752 15.109877 5.348678 5.002629 10.798818 3.130769 2.100508 2.154201 5.256042 5.407489 4.475489 5.611073 6.720915 4.475333 7.601449 7.434941 8.927992 8.786602 9.454732 3.136522 1.079270 11.637721 12.492867 11.866778 13.503296 12.918728 13.689529 6.414265 5.152583 4.650846 5.426024 6.689040 4.644018 5.013606 3.443105 7.054740 9.670337 9.421888 4.166770 0.000000 7.316488 4.887850 8.660326 8.198222 2.581278 9.642351 10.377034 11.777944 7.749993 9.433141 8.197420 8.786524 6.278235 10.847935 5.923728 5.475235 4.732487 4.151730 3.669996 10.579697 11.601506 2.139012 1.082770 3.394007 2.160861 3.875938 3.393658 9.518907 7.963447 7.864158 9.597414 8.135651 11.299899 11.512768 10.941307 6.092150 4.847318 3.806640 10.431220 12.475829 0.000000 6.122755 4.881316 6.587013 6.437255 2.662399 8.628046 9.408194 10.525377 6.182689 6.864662 7.346549 6.315951 4.836046 8.382096 4.678858 4.117649 3.807188 3.091666 2.877655 9.385010 10.475771 2.148414 3.397647 1.083003 3.877737 2.154329 3.391652 6.556859 7.374536 7.417436 7.102593 5.355615 8.872896 8.770411 8.820308 4.709835 4.203964 3.005677 9.179438 11.351993 4.279310 0.000000 9.494031 2.862851 10.442813 9.708828 4.528562 11.579233 12.174603 13.738709 9.533359 10.970742 10.159766 10.120276 8.108078 12.418990 7.969302 7.054351 6.823263 5.715085 5.578288 12.598164 13.438767 3.392132 2.155092 3.877011 1.082231 3.402163 2.148899 10.980453 10.093948 9.760803 10.786943 9.322764 12.995345 12.931516 12.544752 7.432038 7.023938 4.989041 12.531475 14.240497 2.501541 4.959944 0.000000 8.595630 2.860879 8.783777 8.259142 4.568709 10.734521 11.345010 12.665978 8.293962 8.842168 9.472468 8.050873 7.036098 10.317373 7.080263 6.046625 6.206644 4.985264 5.081483 11.598155 12.464417 3.392834 3.875618 2.153195 3.401533 1.082313 2.150010 8.523343 9.623171 9.391167 8.624212 7.010388 10.933586 10.545832 10.727738 6.332952 6.587731 4.395737 11.495981 13.251337 4.958226 2.491776 4.290245 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380554 0.0610522 0.0582482 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= 717 717 717 717 717 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 2674.3859302907 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 -0.0523213442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.0660376987 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 -0.0526146154 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.1098137284 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 -0.0527707831 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.4409193289 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 -0.0526947378 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.1831635234 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 -0.0529479941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.1151740249 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 -0.0530861651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.9836824116 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 -0.0531343250 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.8999348984 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 -0.0530294484 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.1986579900 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 -0.0531230123 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.1103656990 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 -0.0530997933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.3076555764 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 -0.0531376586 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2380317907 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 -0.0531191699 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2437385939 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 -0.0531331581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2557707425 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 -0.0531366125 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2082321580 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 -0.0531290846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.1612913470 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 -0.0531229390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2063094768 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 -0.0531219440 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2649154482 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 -0.0531233002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2906975868 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 -0.0531257381 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.3199148654 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 -0.0531288353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.3000811397 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 -0.0531284004 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33021798151 -2044.56943300117 -0.239215019665 -2044.89053658982 -0.321103588648 -2044.91732789576 -0.026791305935 -2044.93647496515 -0.019147069390 -2044.93713333414 -0.000658368990 -2044.93725380906 -0.000120474928 -2044.93726226117 -0.000008452109 -2044.93726310274 -0.000000841572 -2044.93726325569 -0.000000152946 -2044.93726326558 -0.000000009892 -2044.93726326783 -0.000000002252 -2044.93726326797 -0.000000000131 -2044.93726326794 0.000000000027 -2044.93726326783 0.000000000111 -2044.93726326795 -0.000000000118 -2044.93726327 16 2.039054230684e+03 -1.020931603085e+04 3.424749351598e+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. -1.30925216e+00 -2.71899958e-01 5.34407969e-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 0.009652880 0.000682734 -0.011636116 -0.011141040 0.005377094 0.007788076 0.008712318 0.002820139 -0.011836619 -0.001875734 -0.009522848 0.011903475 -0.002356395 -0.002790131 -0.012032854 -0.008344323 0.003301456 -0.008598290 -0.008976509 -0.008079688 0.015040662 0.015283560 0.000999404 -0.001275482 -0.008878854 -0.007649373 -0.006137614 0.003372331 0.009410803 0.005694455 -0.005519900 -0.004414639 -0.004089564 -0.000008173 0.010133682 0.007707391 -0.001055727 -0.000207695 0.000837920 0.004765027 0.000013189 0.000991193 -0.003961333 -0.000248370 0.002576005 -0.000617142 -0.001223024 0.005553622 -0.001488211 0.000809812 -0.004672302 -0.003023572 -0.001498686 0.004496354 0.006810368 0.000218447 0.001910583 -0.000062639 0.007240639 -0.015565128 0.011756471 -0.005972355 0.012421234 -0.005361779 0.001634127 0.004789489 -0.001529079 -0.003934808 -0.003174798 0.003988770 0.003555127 -0.000068606 -0.004381290 -0.003380248 -0.000660674 0.001816353 0.004551139 0.002587026 0.004809013 -0.002284277 -0.003434769 -0.000673172 -0.000079788 -0.001106513 0.000471614 0.001705520 -0.000206581 -0.000347588 0.000952574 0.001633813 0.000490461 -0.001008391 -0.000076904 -0.001289370 -0.000752512 -0.001089298 -0.000075339 -0.000104294 -0.002103141 -0.000194404 0.001723859 0.001622615 -0.000881978 -0.002016560 -0.000221803 0.001851970 -0.000058021 0.000731734 -0.000832686 0.000165385 -0.000050912 -0.001075012 0.000624297 -0.000751780 -0.000754920 0.000331661 0.000307025 0.000241775 -0.000199397 0.000479366 0.001210310 -0.000652934 -0.000733569 0.001035159 -0.000979997 -0.000602512 -0.001167183 -0.000119718 0.000329563 -0.000395028 0.000926666 0.000724227 0.015565128 0.005094729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94229108934 -2044.94229444726 -0.000003357922 -2044.94229443621 0.000000011052 -2044.94229448365 -0.000000047445 -2044.94229448506 -0.000000001412 -2044.94229448567 -0.000000000604 -2044.94229448542 0.000000000242 -2044.94229448537 0.000000000051 -2044.94229448534 0.000000000035 -2044.94229449 9 2.038245237379e+03 -1.016613961993e+04 3.403705135324e+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) PT237489.100S Mon Jul 19 06:05:04 2021 -1.31266522e+00 -3.98035693e-01 5.10412850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9422945 6.076E-9 3.169E-6 -13.8309486,7.0775962,6.7533523,14.8154536,4.0110065,5.5318189 C01 [X(C19H17Cl2N3O3)] -1.1174557 0.9175689 0.226724 0.000003709 0.000001295 -0.000003768 -0.000004566 0.000002271 0.000002574 0.000002692 0.000004749 -0.000001738 -0.000006086 -0.000004544 -0.000002606 0.000001031 0.000001040 0.000000246 -0.000008789 0.000004001 -0.000003443 0.000006686 -0.000000111 -0.000008497 -0.000001242 -0.000010282 0.000002266 -0.000004467 -0.000000364 0.000003313 -0.000001931 -0.000003635 0.000002071 0.000002363 -0.000001187 -0.000001540 0.000001619 0.000003677 -0.000003281 0.000007177 -0.000001864 0.000004940 -0.000001219 -0.000001311 -0.000002126 -0.000007130 0.000000528 0.000002255 0.000002665 0.000001512 -0.000001866 0.000004559 0.000001465 -0.000002691 -0.000003531 0.000001667 -0.000004127 -0.000002411 0.000000350 0.000003347 -0.000008064 0.000004569 0.000000686 0.000009308 0.000000997 0.000011709 0.000001877 0.000001213 0.000000167 -0.000000360 0.000000099 -0.000000840 0.000003166 -0.000002276 -0.000000634 -0.000002372 0.000000756 0.000000148 -0.000002561 0.000001885 0.000001963 0.000008064 -0.000002540 -0.000005911 0.000000278 0.000000531 0.000000553 -0.000001248 -0.000000611 -0.000000268 -0.000001096 -0.000001416 -0.000001994 -0.000001026 -0.000001698 0.000001255 -0.000000578 -0.000000810 0.000002195 0.000000086 0.000000193 0.000000960 0.000000137 -0.000000994 0.000001993 0.000000435 -0.000000814 0.000001646 -0.000000118 -0.000000376 0.000001392 0.000000514 0.000000751 0.000000085 -0.000000378 0.000000029 0.000000845 0.000000368 0.000000989 0.000000493 0.000000626 -0.000001699 0.000000563 0.000000595 0.000000752 -0.000001315 0.000000426 0.000000721 0.000000384 0.000000451 0.000000595 -0.000001431 0.000000338 -0.000000106 0.000000030 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 CONF123 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 CONF123 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/CONF123/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 1.763 1.7582 1.4214 1.446 1.4116 1.429 1.3752 1.3848 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5425 1.5369 1.5328 1.5205 1.0933 1.0887 1.089 1.0894 1.0968 1.4026 1.3976 1.091 1.0943 1.0917 1.3896 1.3905 1.0824 1.3927 1.0815 1.3931 1.0818 1.0785 1.0793 1.3903 1.3937 1.3932 1.0828 1.3912 1.083 1.3913 1.0822 1.3932 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5782 106.4303 119.8786 122.1514 109.5216 128.2784 102.4193 102.6615 106.3458 110.6025 110.8848 107.6991 111.2488 109.9624 102.4086 110.5516 107.0383 113.8631 111.5491 110.9118 112.985 108.467 108.2884 109.3288 108.4855 109.2278 102.7971 107.8197 110.4932 113.7221 111.7561 109.9599 123.995 119.0963 116.8854 110.4811 109.9965 110.6369 108.4622 108.4663 108.7392 122.0379 116.1866 121.7737 122.5586 117.9719 119.4685 119.5915 120.9091 119.499 118.8884 120.4972 120.6137 115.9017 123.7465 120.2839 110.3653 122.5875 127.0428 115.0309 121.6483 123.3188 117.8215 121.2547 120.8104 119.7211 119.2308 121.0477 119.6177 119.8064 120.5758 119.3497 120.54 120.1098 119.4233 120.5225 120.0517 119.5231 119.4024 121.0744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -10.0995 -126.7615 110.9749 -11.5233 110.1364 -128.9606 29.4515 148.0403 -91.3891 -35.916 -156.3371 83.4688 -157.8427 25.154 -126.6041 57.2396 -177.9935 -0.3359 93.2237 -145.3968 -26.9694 -83.9637 37.4159 155.8433 0.4035 -178.8826 177.8771 -1.409 0.1724 -179.3256 -0.2746 178.9718 0.0589 179.5476 47.7738 -73.1174 167.854 -68.0477 171.0611 52.0325 170.5759 49.6847 -69.344 49.5741 -132.2427 167.7102 -14.1066 -73.0616 105.1216 28.4707 144.7401 -90.0318 -90.8948 25.3747 150.6028 142.6411 -101.0894 24.1387 54.2802 173.9932 -65.8504 168.9121 -71.3748 48.7816 -64.2908 55.4222 175.5787 0.236 179.7256 -177.9841 1.5055 -179.5565 0.0802 -1.2453 178.3914 178.8548 -0.8899 -0.663 179.5922 0.1373 179.8313 -179.4942 0.1999 -177.6284 -0.5139 2.12 179.2345 177.6481 0.7699 -2.0456 -178.9238 -176.3903 3.3738 -0.2161 179.548 176.6502 -3.3829 0.6084 -179.4247 -0.3021 179.9388 179.9382 0.1791 -0.4755 -179.9032 179.5579 0.1302 -179.6452 0.433 0.115 -179.8068 -179.9641 -0.0421 -0.5336 179.3883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00248 0.00299 0.00426 0.00572 0.00848 0.01049 0.01272 0.01309 0.01449 0.01690 0.01742 0.01776 0.01827 0.01846 0.02133 0.02152 0.02310 0.02350 0.02493 0.02528 0.02614 0.02732 0.02750 0.02937 0.02953 0.03100 0.03548 0.03666 0.03827 0.04260 0.04394 0.04445 0.04536 0.04900 0.05016 0.05682 0.05901 0.06155 0.06729 0.07251 0.08490 0.09110 0.09574 0.10424 0.10720 0.10825 0.10831 0.11112 0.11239 0.11501 0.11572 0.11593 0.11707 0.12043 0.12257 0.12321 0.12432 0.14627 0.15004 0.15570 0.16155 0.16180 0.17160 0.17645 0.17801 0.18255 0.19337 0.19401 0.19802 0.20538 0.20886 0.21930 0.22075 0.23316 0.23463 0.24208 0.24512 0.24829 0.25169 0.25493 0.25994 0.27869 0.28953 0.29418 0.29975 0.30728 0.31599 0.32168 0.32841 0.33170 0.33407 0.33802 0.34132 0.34341 0.34416 0.34602 0.34992 0.35821 0.35895 0.35922 0.36108 0.36208 0.36366 0.36370 0.36521 0.36804 0.37159 0.37425 0.38177 0.40693 0.41138 0.41218 0.42707 0.43046 0.44370 0.45953 0.46343 0.46477 0.46756 0.48602 0.50843 0.51013 0.51802 0.52045 0.60097 Angle between quadratic step and forces= 75.30 degrees. 1 2 0.00021848 0.00000003 0.00000002 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 3.33167 3.32243 2.68598 2.73251 2.66745 2.70042 2.59882 2.61680 2.56812 2.73441 2.55496 2.49939 2.49436 2.57662 2.91497 2.90428 2.89655 2.87326 2.06597 2.05729 2.05800 2.05873 2.07260 2.65050 2.64111 2.06174 2.06792 2.06304 2.62604 2.62769 2.04544 2.63173 2.04376 2.63265 2.04436 2.03799 2.03953 2.62719 2.63364 2.63271 2.04614 2.62897 2.04658 2.62924 2.04512 2.63272 2.04528 1.91250 1.85756 2.09228 2.13194 1.91151 2.23888 1.78755 1.79178 1.85609 1.93038 1.93530 1.87970 1.94166 1.91921 1.78737 1.92949 1.86817 1.98729 1.94690 1.93578 1.97196 1.89311 1.88999 1.90815 1.89343 1.90639 1.79415 1.88181 1.92847 1.98483 1.95051 1.91916 2.16412 2.07862 2.04003 1.92826 1.91980 1.93098 1.89302 1.89309 1.89786 2.12996 2.02784 2.12535 2.13905 2.05900 2.08512 2.08727 2.11026 2.08565 2.07499 2.10307 2.10511 2.02287 2.15978 2.09935 1.92624 2.13956 2.21732 2.00767 2.12316 2.15232 2.05637 2.11629 2.10854 2.08953 2.08097 2.11268 2.08772 2.09102 2.10445 2.08305 2.10382 2.09631 2.08433 2.10351 2.09530 2.08607 2.08397 2.11315 -0.17627 -2.21241 1.93688 -0.20112 1.92224 -2.25079 0.51403 2.58379 -1.59504 -0.62685 -2.72860 1.45680 -2.75488 0.43902 -2.20966 0.99902 -3.10657 -0.00586 1.62706 -2.53765 -0.47070 -1.46544 0.65303 2.71998 0.00704 -3.12209 3.10454 -0.02459 0.00301 -3.12982 -0.00479 3.12365 0.00103 3.13370 0.83381 -1.27614 2.92960 -1.18766 2.98558 0.90814 2.97711 0.86716 -1.21028 0.86523 -2.30807 2.92710 -0.24621 -1.27517 1.83472 0.49691 2.52619 -1.57135 -1.58641 0.44287 2.62851 2.48956 -1.76434 0.42130 0.94737 3.03675 -1.14931 2.94807 -1.24573 0.85140 -1.12209 0.96730 3.06443 0.00412 3.13680 -3.10641 0.02628 -3.13385 0.00140 -0.02173 3.11352 3.12161 -0.01553 -0.01157 3.13448 0.00240 3.13865 -3.13276 0.00349 -3.10020 -0.00897 0.03700 3.12823 3.10054 0.01344 -0.03570 -3.12281 -3.07859 0.05888 -0.00377 3.13370 3.08313 -0.05904 0.01062 -3.13155 -0.00527 3.14052 3.14051 0.00313 -0.00830 -3.13990 3.13388 0.00227 -3.13540 0.00756 0.00201 -3.13822 -3.14097 -0.00074 -0.00931 3.13092 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00002 0.00005 0.00005 0.00007 0.00007 0.00007 -0.00035 -0.00035 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00009 -0.00011 0.00002 0.00001 0.00010 0.00008 -0.00004 0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00000 0.00005 -0.00001 0.00004 0.00000 0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33169 3.32247 2.68600 2.73250 2.66744 2.70043 2.59882 2.61679 2.56812 2.73441 2.55495 2.49939 2.49437 2.57661 2.91497 2.90424 2.89654 2.87326 2.06598 2.05729 2.05800 2.05873 2.07260 2.65050 2.64111 2.06174 2.06792 2.06304 2.62604 2.62769 2.04544 2.63174 2.04376 2.63264 2.04436 2.03799 2.03953 2.62720 2.63364 2.63271 2.04614 2.62898 2.04658 2.62923 2.04512 2.63271 2.04527 1.91250 1.85757 2.09229 2.13196 1.91150 2.23888 1.78758 1.79179 1.85610 1.93037 1.93529 1.87971 1.94164 1.91923 1.78738 1.92948 1.86817 1.98730 1.94689 1.93576 1.97195 1.89311 1.89000 1.90815 1.89344 1.90637 1.79416 1.88180 1.92847 1.98483 1.95053 1.91915 2.16414 2.07862 2.04003 1.92826 1.91980 1.93099 1.89302 1.89310 1.89785 2.12996 2.02783 2.12536 2.13906 2.05900 2.08511 2.08726 2.11027 2.08565 2.07499 2.10306 2.10512 2.02287 2.15978 2.09935 1.92624 2.13956 2.21731 2.00764 2.12318 2.15233 2.05635 2.11632 2.10854 2.08953 2.08096 2.11269 2.08772 2.09103 2.10444 2.08304 2.10382 2.09632 2.08433 2.10351 2.09530 2.08607 2.08396 2.11316 -0.17626 -2.21240 1.93687 -0.20110 1.92228 -2.25077 0.51399 2.58375 -1.59506 -0.62680 -2.72855 1.45687 -2.75481 0.43909 -2.21001 0.99867 -3.10663 -0.00585 1.62705 -2.53766 -0.47073 -1.46554 0.65294 2.71987 0.00706 -3.12208 3.10464 -0.02451 0.00297 -3.12982 -0.00483 3.12362 0.00108 3.13370 0.83388 -1.27607 2.92969 -1.18759 2.98564 0.90821 2.97717 0.86722 -1.21021 0.86523 -2.30802 2.92709 -0.24616 -1.27516 1.83477 0.49687 2.52615 -1.57140 -1.58646 0.44282 2.62846 2.48952 -1.76439 0.42126 0.94739 3.03677 -1.14930 2.94811 -1.24569 0.85143 -1.12205 0.96733 3.06444 0.00415 3.13686 -3.10642 0.02628 -3.13389 0.00136 -0.02173 3.11352 3.12161 -0.01552 -0.01158 3.13447 0.00238 3.13864 -3.13278 0.00348 -3.10020 -0.00897 0.03699 3.12823 3.10056 0.01345 -0.03570 -3.12281 -3.07858 0.05889 -0.00377 3.13371 3.08312 -0.05905 0.01061 -3.13155 -0.00528 3.14052 3.14051 0.00313 -0.00830 -3.13990 3.13387 0.00227 -3.13540 0.00756 0.00201 -3.13822 -3.14097 -0.00073 -0.00931 3.13092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001005 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.758930e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.763 1.7582 1.4214 1.446 1.4116 1.429 1.3752 1.3848 1.359 1.447 1.352 1.3226 1.32 1.3635 1.5425 1.5369 1.5328 1.5205 1.0933 1.0887 1.089 1.0894 1.0968 1.4026 1.3976 1.091 1.0943 1.0917 1.3896 1.3905 1.0824 1.3927 1.0815 1.3931 1.0818 1.0785 1.0793 1.3903 1.3937 1.3932 1.0828 1.3912 1.083 1.3913 1.0822 1.3932 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5782 106.4303 119.8786 122.1514 109.5216 128.2784 102.4193 102.6615 106.3458 110.6025 110.8848 107.6991 111.2488 109.9624 102.4086 110.5516 107.0383 113.8631 111.5491 110.9118 112.985 108.467 108.2884 109.3288 108.4855 109.2278 102.7971 107.8197 110.4932 113.7221 111.7561 109.9599 123.995 119.0963 116.8854 110.4811 109.9965 110.6369 108.4622 108.4663 108.7392 122.0379 116.1866 121.7737 122.5586 117.9719 119.4685 119.5915 120.9091 119.499 118.8884 120.4972 120.6137 115.9017 123.7465 120.2839 110.3653 122.5875 127.0428 115.0309 121.6483 123.3188 117.8215 121.2547 120.8104 119.7211 119.2308 121.0477 119.6177 119.8064 120.5758 119.3497 120.54 120.1098 119.4233 120.5225 120.0517 119.5231 119.4024 121.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -10.0995 -126.7615 110.9749 -11.5233 110.1364 -128.9606 29.4515 148.0403 -91.3891 -35.916 -156.3371 83.4688 -157.8427 25.154 -126.6041 57.2396 -177.9935 -0.3359 93.2237 -145.3968 -26.9694 -83.9637 37.4159 155.8433 0.4035 -178.8826 177.8771 -1.409 0.1724 -179.3256 -0.2746 178.9718 0.0589 179.5476 47.7738 -73.1174 167.854 -68.0477 171.0611 52.0325 170.5759 49.6847 -69.344 49.5741 -132.2427 167.7102 -14.1066 -73.0616 105.1216 28.4707 144.7401 -90.0318 -90.8948 25.3747 150.6028 142.6411 -101.0894 24.1387 54.2802 173.9932 -65.8504 168.9121 -71.3748 48.7816 -64.2908 55.4222 175.5787 0.236 179.7256 -177.9841 1.5055 -179.5565 0.0802 -1.2453 178.3914 178.8548 -0.8899 -0.663 179.5922 0.1373 179.8313 -179.4942 0.1999 -177.6284 -0.5139 2.12 179.2345 177.6481 0.7699 -2.0456 -178.9238 -176.3903 3.3738 -0.2161 179.548 176.6502 -3.3829 0.6084 -179.4247 -0.3021 179.9388 179.9382 0.1791 -0.4755 -179.9032 179.5579 0.1302 -179.6452 0.433 0.115 -179.8068 -179.9641 -0.0421 -0.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2679.3000811397 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 -0.0531284004 0.000000 10.647572 0.000000 3.025226 11.064758 0.000000 4.586898 10.257872 2.267608 0.000000 5.018218 5.905366 6.396628 6.358524 0.000000 4.371438 12.620988 2.821816 2.945914 7.826825 0.000000 5.686766 13.138896 3.797047 3.233747 8.728035 1.358989 0.000000 5.773704 14.695175 4.115629 4.689050 9.853979 2.193713 2.265934 0.000000 3.204728 10.330567 1.421359 1.411554 5.724841 2.493265 3.348302 4.391053 0.000000 4.361104 11.248553 1.445984 2.315555 7.183392 3.593753 4.174684 4.514620 2.342764 0.000000 3.461158 11.282586 2.437762 2.386593 6.405822 1.446990 2.456328 3.600397 1.542536 3.505931 0.000000 5.016817 10.305470 2.322246 1.428999 6.772222 3.901924 4.186204 5.222336 2.274994 1.532787 3.560309 0.000000 2.774728 9.007957 2.437154 2.434527 4.188448 3.819246 4.723262 5.806119 1.536876 3.367411 2.521929 3.107329 0.000000 5.334120 12.707658 2.438503 3.163728 8.635362 3.518843 3.818882 3.681173 3.341427 1.520464 4.019521 2.558693 4.653008 0.000000 1.763042 9.053699 3.018174 3.754543 3.627418 4.528424 5.646322 6.368341 2.596094 4.162488 3.252910 4.272451 1.402584 5.435842 0.000000 4.041194 7.856586 3.584881 2.747403 3.684356 4.772482 5.413597 6.846456 2.530680 4.154865 3.470173 3.386718 1.397617 5.486164 2.386101 0.000000 2.683612 8.031278 4.344270 4.861477 2.346065 5.851649 6.926199 7.737492 3.871903 5.362986 4.508402 5.319126 2.439466 6.722480 1.389642 2.767285 0.000000 4.542202 6.637428 4.766253 4.129312 2.441465 6.047379 6.737518 8.142600 3.833508 5.363351 4.672639 4.635500 2.445115 6.768908 2.781443 1.390512 2.416011 0.000000 3.994219 6.744905 5.063408 5.006748 1.375238 6.500438 7.396331 8.527656 4.351814 5.867280 5.092763 5.463540 2.816000 7.298443 2.404565 2.397098 1.392654 1.393139 0.000000 4.469913 13.621788 3.097477 3.953300 8.609870 1.352028 2.214227 1.319958 3.340693 3.841135 2.519054 4.593573 4.646330 3.432109 5.093936 5.784040 6.455036 7.021660 7.302616 0.000000 6.333921 14.361951 4.392222 4.262274 9.851643 2.090286 1.322619 1.363487 4.316712 4.633615 3.486679 4.944738 5.771267 3.858447 6.579287 6.586792 7.916828 7.925122 8.509516 2.095319 0.000000 6.273534 4.522534 7.290553 6.972329 1.384751 8.788970 9.572955 10.854410 6.576462 7.883694 7.375476 7.276739 5.075073 9.369365 4.770299 4.260900 3.597838 2.885383 2.388763 9.656897 10.743567 0.000000 7.349163 4.022129 8.456137 7.962621 2.376414 9.688726 10.406741 11.813577 7.613310 9.091820 8.253542 8.395570 6.130616 10.549635 5.861251 5.228377 4.676460 3.845926 3.474701 10.627493 11.627338 1.390251 0.000000 6.698260 4.021028 7.318096 6.983117 2.421246 9.127004 9.867556 11.119976 6.748722 7.675662 7.782295 7.023012 5.335076 9.186633 5.180053 4.463823 4.165827 3.227098 3.017337 9.967737 11.001693 1.393661 2.420723 0.000000 8.625042 2.727224 9.511218 8.858343 3.655017 10.806013 11.440620 12.939406 8.667692 10.006135 9.390975 9.193678 7.228133 11.473500 7.083762 6.193424 5.943321 4.835867 4.680107 11.789874 12.681688 2.407119 1.393169 2.794818 0.000000 8.073857 2.727102 8.508847 7.981415 3.682486 10.298717 10.945160 12.302779 7.912167 8.732101 8.973221 7.951699 6.560573 10.226876 6.526657 5.555798 5.547050 4.353155 4.347094 11.192570 12.103427 2.407097 2.793360 1.391194 2.424400 0.000000 8.930141 1.758156 9.521912 8.854110 4.147394 11.071288 11.676201 13.152391 8.787302 9.832562 9.701998 8.982253 7.400909 11.314476 7.355445 6.320698 6.293143 5.032045 5.017288 12.035352 12.889624 2.764384 2.403509 2.404297 1.391331 1.393174 0.000000 4.475871 11.082043 2.052440 3.208552 7.152908 4.582108 5.248413 5.390419 3.110580 1.093266 4.391909 2.185330 3.771891 2.166489 4.334136 4.522612 5.393722 5.555231 5.921736 4.690533 5.645168 7.809949 9.095666 7.465503 9.969965 8.502043 9.692920 0.000000 2.755157 11.399824 2.793948 3.321347 6.140530 2.068082 3.266708 3.946026 2.162475 4.107842 1.088673 4.381081 2.667375 4.677853 2.902291 3.784482 4.107207 4.781913 4.907724 2.713952 4.116748 7.252218 8.112027 7.785736 9.340108 9.052677 9.749186 4.841631 0.000000 4.231403 10.981160 3.350549 2.556268 6.360320 2.066106 2.565568 4.224306 2.151907 4.252295 1.089045 3.937749 2.814453 4.785791 3.692727 3.362305 4.760598 4.508178 5.098523 3.331043 3.797456 7.236220 7.973172 7.722556 9.066501 8.840280 9.446588 5.173731 1.775425 0.000000 6.064569 10.825048 3.239728 2.044928 7.704499 4.339796 4.296665 5.406113 3.186510 2.209044 4.251690 1.089431 4.116981 2.666538 5.338075 4.236844 6.367672 5.471570 6.418709 5.026051 4.949110 8.106868 9.177262 7.784416 9.885393 8.599191 9.610602 2.836940 5.183482 4.509441 0.000000 5.089434 9.339749 2.845382 2.083832 6.114555 4.788830 5.169916 6.241315 2.732416 2.190568 4.189477 1.096773 3.007786 3.458938 4.096324 2.995441 4.916991 4.042252 4.888030 5.506581 6.001127 6.487473 7.644202 6.096755 8.364698 6.970461 8.053384 2.379248 4.890285 4.498973 1.790400 0.000000 5.166828 13.374645 2.658808 3.971639 8.997154 3.677494 4.169844 3.421414 3.806953 2.159404 4.301156 3.490478 5.073702 1.091028 5.618176 6.092755 6.929117 7.328768 7.683219 3.188166 3.975066 9.838300 11.045859 9.707291 12.039003 10.817139 11.922638 2.537169 4.751366 5.208766 3.735835 4.309076 0.000000 6.289700 12.996869 3.380969 3.811804 9.306719 4.521887 4.628189 4.512897 4.236715 2.155744 5.025779 2.902704 5.462242 1.094295 6.296297 6.141276 7.517103 7.391526 7.995595 4.449337 4.584622 9.932249 11.133657 9.613457 11.969037 10.561951 11.695712 2.475710 5.737044 5.710230 2.677570 3.686553 1.773131 0.000000 5.616038 12.968987 2.750810 2.924951 8.873235 2.855820 2.862511 2.971955 3.265709 2.161873 3.604308 2.738365 4.739497 1.091711 5.653715 5.517166 6.981415 6.874290 7.505508 2.919037 2.878512 9.617254 10.712653 9.537810 11.650266 10.572398 11.573797 3.071869 4.393545 4.240624 2.681573 3.797168 1.771079 1.776769 0.000000 4.903001 8.058521 3.828382 2.325728 4.573898 4.729779 5.106223 6.771534 2.680732 4.117669 3.590998 3.013670 2.131672 5.326259 3.364371 1.082399 3.849605 2.141484 3.378481 5.858222 6.316512 4.940510 5.803062 5.018603 6.616123 5.931742 6.659870 4.614597 4.172395 3.307865 3.648186 2.691211 6.085186 5.879110 5.237142 0.000000 2.800747 8.344673 5.046037 5.841866 2.543513 6.553548 7.713180 8.319590 4.749284 6.124292 5.269325 6.252559 3.420249 7.440866 2.155179 3.848756 1.081510 3.391604 2.143000 7.009185 8.629417 3.874425 4.879114 4.523900 6.180005 5.901799 6.598251 6.060388 4.697292 5.593307 7.321992 5.859588 7.520616 8.254656 7.756254 4.931056 0.000000 5.623729 5.796046 5.671987 4.725195 2.716602 6.847841 7.395610 8.965121 4.682562 6.114676 5.504919 5.187250 3.420204 7.503264 3.863191 2.151913 3.399304 1.081830 2.155506 7.903726 8.627638 2.635574 3.376750 2.879361 4.147343 3.745782 4.288628 6.306029 5.708236 5.195927 5.886444 4.511751 8.153707 8.039322 7.571156 2.472041 4.287732 0.000000 3.799497 13.588891 2.990705 4.394796 8.346189 2.135808 3.239041 2.149522 3.493537 3.934117 2.838475 4.915603 4.592751 3.698088 4.751618 5.873486 6.083303 7.008137 7.089505 1.078456 3.153854 9.472659 10.488380 9.799182 11.698887 11.079600 11.955155 4.592538 2.670987 3.803821 5.505275 5.709176 3.219278 4.745611 3.487575 6.131930 6.499524 7.971110 0.000000 7.408752 15.109877 5.348678 5.002629 10.798818 3.130769 2.100508 2.154201 5.256042 5.407489 4.475489 5.611073 6.720915 4.475333 7.601449 7.434941 8.927992 8.786602 9.454732 3.136522 1.079270 11.637721 12.492867 11.866778 13.503296 12.918728 13.689529 6.414265 5.152583 4.650846 5.426024 6.689040 4.644018 5.013606 3.443105 7.054740 9.670337 9.421888 4.166770 0.000000 7.316488 4.887850 8.660326 8.198222 2.581278 9.642351 10.377034 11.777944 7.749993 9.433141 8.197420 8.786524 6.278235 10.847935 5.923728 5.475235 4.732487 4.151730 3.669996 10.579697 11.601506 2.139012 1.082770 3.394007 2.160861 3.875938 3.393658 9.518907 7.963447 7.864158 9.597414 8.135651 11.299899 11.512768 10.941307 6.092150 4.847318 3.806640 10.431220 12.475829 0.000000 6.122755 4.881316 6.587013 6.437255 2.662399 8.628046 9.408194 10.525377 6.182689 6.864662 7.346549 6.315951 4.836046 8.382096 4.678858 4.117649 3.807188 3.091666 2.877655 9.385010 10.475771 2.148414 3.397647 1.083003 3.877737 2.154329 3.391652 6.556859 7.374536 7.417436 7.102593 5.355615 8.872896 8.770411 8.820308 4.709835 4.203964 3.005677 9.179438 11.351993 4.279310 0.000000 9.494031 2.862851 10.442813 9.708828 4.528562 11.579233 12.174603 13.738709 9.533359 10.970742 10.159766 10.120276 8.108078 12.418990 7.969302 7.054351 6.823263 5.715085 5.578288 12.598164 13.438767 3.392132 2.155092 3.877011 1.082231 3.402163 2.148899 10.980453 10.093948 9.760803 10.786943 9.322764 12.995345 12.931516 12.544752 7.432038 7.023938 4.989041 12.531475 14.240497 2.501541 4.959944 0.000000 8.595630 2.860879 8.783777 8.259142 4.568709 10.734521 11.345010 12.665978 8.293962 8.842168 9.472468 8.050873 7.036098 10.317373 7.080263 6.046625 6.206644 4.985264 5.081483 11.598155 12.464417 3.392834 3.875618 2.153195 3.401533 1.082313 2.150010 8.523343 9.623171 9.391167 8.624212 7.010388 10.933586 10.545832 10.727738 6.332952 6.587731 4.395737 11.495981 13.251337 4.958226 2.491776 4.290245 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380554 0.0610522 0.0582482 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94229448535 -2044.94229449 1 2.038245237340e+03 -1.016613962172e+04 3.403705137156e+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 70.52% 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= 3.56D+02 8.67D+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= 7.50D+01 1.29D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.64D-01 5.50D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.39D-03 3.87D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.08D-05 2.22D-04. 130 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.94D-08 1.00D-05. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.61D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.44D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.176 17.078 240.831 18.657 1.666 204.685 493.643 31.963 405.206 39.971 17.602 341.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140987.800S Mon Jul 19 08:31:59 2021 -1.31266546e+00 -3.98036748e-01 5.10412701e-01 3.97175743e+02 1.70781480e+01 2.40831268e+02 1.86567085e+01 1.66571738e+00 2.04685280e+02 -0.8129 0.0009 0.0016 0.0020 2.0611 4.6906 8.9049 22.8256 27.6607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF123 #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 CONF123 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 2679.3000811397 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 -0.0531284004 0.000000 10.647572 0.000000 3.025226 11.064758 0.000000 4.586898 10.257872 2.267608 0.000000 5.018218 5.905366 6.396628 6.358524 0.000000 4.371438 12.620988 2.821816 2.945914 7.826825 0.000000 5.686766 13.138896 3.797047 3.233747 8.728035 1.358989 0.000000 5.773704 14.695175 4.115629 4.689050 9.853979 2.193713 2.265934 0.000000 3.204728 10.330567 1.421359 1.411554 5.724841 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2.767285 0.000000 4.542202 6.637428 4.766253 4.129312 2.441465 6.047379 6.737518 8.142600 3.833508 5.363351 4.672639 4.635500 2.445115 6.768908 2.781443 1.390512 2.416011 0.000000 3.994219 6.744905 5.063408 5.006748 1.375238 6.500438 7.396331 8.527656 4.351814 5.867280 5.092763 5.463540 2.816000 7.298443 2.404565 2.397098 1.392654 1.393139 0.000000 4.469913 13.621788 3.097477 3.953300 8.609870 1.352028 2.214227 1.319958 3.340693 3.841135 2.519054 4.593573 4.646330 3.432109 5.093936 5.784040 6.455036 7.021660 7.302616 0.000000 6.333921 14.361951 4.392222 4.262274 9.851643 2.090286 1.322619 1.363487 4.316712 4.633615 3.486679 4.944738 5.771267 3.858447 6.579287 6.586792 7.916828 7.925122 8.509516 2.095319 0.000000 6.273534 4.522534 7.290553 6.972329 1.384751 8.788970 9.572955 10.854410 6.576462 7.883694 7.375476 7.276739 5.075073 9.369365 4.770299 4.260900 3.597838 2.885383 2.388763 9.656897 10.743567 0.000000 7.349163 4.022129 8.456137 7.962621 2.376414 9.688726 10.406741 11.813577 7.613310 9.091820 8.253542 8.395570 6.130616 10.549635 5.861251 5.228377 4.676460 3.845926 3.474701 10.627493 11.627338 1.390251 0.000000 6.698260 4.021028 7.318096 6.983117 2.421246 9.127004 9.867556 11.119976 6.748722 7.675662 7.782295 7.023012 5.335076 9.186633 5.180053 4.463823 4.165827 3.227098 3.017337 9.967737 11.001693 1.393661 2.420723 0.000000 8.625042 2.727224 9.511218 8.858343 3.655017 10.806013 11.440620 12.939406 8.667692 10.006135 9.390975 9.193678 7.228133 11.473500 7.083762 6.193424 5.943321 4.835867 4.680107 11.789874 12.681688 2.407119 1.393169 2.794818 0.000000 8.073857 2.727102 8.508847 7.981415 3.682486 10.298717 10.945160 12.302779 7.912167 8.732101 8.973221 7.951699 6.560573 10.226876 6.526657 5.555798 5.547050 4.353155 4.347094 11.192570 12.103427 2.407097 2.793360 1.391194 2.424400 0.000000 8.930141 1.758156 9.521912 8.854110 4.147394 11.071288 11.676201 13.152391 8.787302 9.832562 9.701998 8.982253 7.400909 11.314476 7.355445 6.320698 6.293143 5.032045 5.017288 12.035352 12.889624 2.764384 2.403509 2.404297 1.391331 1.393174 0.000000 4.475871 11.082043 2.052440 3.208552 7.152908 4.582108 5.248413 5.390419 3.110580 1.093266 4.391909 2.185330 3.771891 2.166489 4.334136 4.522612 5.393722 5.555231 5.921736 4.690533 5.645168 7.809949 9.095666 7.465503 9.969965 8.502043 9.692920 0.000000 2.755157 11.399824 2.793948 3.321347 6.140530 2.068082 3.266708 3.946026 2.162475 4.107842 1.088673 4.381081 2.667375 4.677853 2.902291 3.784482 4.107207 4.781913 4.907724 2.713952 4.116748 7.252218 8.112027 7.785736 9.340108 9.052677 9.749186 4.841631 0.000000 4.231403 10.981160 3.350549 2.556268 6.360320 2.066106 2.565568 4.224306 2.151907 4.252295 1.089045 3.937749 2.814453 4.785791 3.692727 3.362305 4.760598 4.508178 5.098523 3.331043 3.797456 7.236220 7.973172 7.722556 9.066501 8.840280 9.446588 5.173731 1.775425 0.000000 6.064569 10.825048 3.239728 2.044928 7.704499 4.339796 4.296665 5.406113 3.186510 2.209044 4.251690 1.089431 4.116981 2.666538 5.338075 4.236844 6.367672 5.471570 6.418709 5.026051 4.949110 8.106868 9.177262 7.784416 9.885393 8.599191 9.610602 2.836940 5.183482 4.509441 0.000000 5.089434 9.339749 2.845382 2.083832 6.114555 4.788830 5.169916 6.241315 2.732416 2.190568 4.189477 1.096773 3.007786 3.458938 4.096324 2.995441 4.916991 4.042252 4.888030 5.506581 6.001127 6.487473 7.644202 6.096755 8.364698 6.970461 8.053384 2.379248 4.890285 4.498973 1.790400 0.000000 5.166828 13.374645 2.658808 3.971639 8.997154 3.677494 4.169844 3.421414 3.806953 2.159404 4.301156 3.490478 5.073702 1.091028 5.618176 6.092755 6.929117 7.328768 7.683219 3.188166 3.975066 9.838300 11.045859 9.707291 12.039003 10.817139 11.922638 2.537169 4.751366 5.208766 3.735835 4.309076 0.000000 6.289700 12.996869 3.380969 3.811804 9.306719 4.521887 4.628189 4.512897 4.236715 2.155744 5.025779 2.902704 5.462242 1.094295 6.296297 6.141276 7.517103 7.391526 7.995595 4.449337 4.584622 9.932249 11.133657 9.613457 11.969037 10.561951 11.695712 2.475710 5.737044 5.710230 2.677570 3.686553 1.773131 0.000000 5.616038 12.968987 2.750810 2.924951 8.873235 2.855820 2.862511 2.971955 3.265709 2.161873 3.604308 2.738365 4.739497 1.091711 5.653715 5.517166 6.981415 6.874290 7.505508 2.919037 2.878512 9.617254 10.712653 9.537810 11.650266 10.572398 11.573797 3.071869 4.393545 4.240624 2.681573 3.797168 1.771079 1.776769 0.000000 4.903001 8.058521 3.828382 2.325728 4.573898 4.729779 5.106223 6.771534 2.680732 4.117669 3.590998 3.013670 2.131672 5.326259 3.364371 1.082399 3.849605 2.141484 3.378481 5.858222 6.316512 4.940510 5.803062 5.018603 6.616123 5.931742 6.659870 4.614597 4.172395 3.307865 3.648186 2.691211 6.085186 5.879110 5.237142 0.000000 2.800747 8.344673 5.046037 5.841866 2.543513 6.553548 7.713180 8.319590 4.749284 6.124292 5.269325 6.252559 3.420249 7.440866 2.155179 3.848756 1.081510 3.391604 2.143000 7.009185 8.629417 3.874425 4.879114 4.523900 6.180005 5.901799 6.598251 6.060388 4.697292 5.593307 7.321992 5.859588 7.520616 8.254656 7.756254 4.931056 0.000000 5.623729 5.796046 5.671987 4.725195 2.716602 6.847841 7.395610 8.965121 4.682562 6.114676 5.504919 5.187250 3.420204 7.503264 3.863191 2.151913 3.399304 1.081830 2.155506 7.903726 8.627638 2.635574 3.376750 2.879361 4.147343 3.745782 4.288628 6.306029 5.708236 5.195927 5.886444 4.511751 8.153707 8.039322 7.571156 2.472041 4.287732 0.000000 3.799497 13.588891 2.990705 4.394796 8.346189 2.135808 3.239041 2.149522 3.493537 3.934117 2.838475 4.915603 4.592751 3.698088 4.751618 5.873486 6.083303 7.008137 7.089505 1.078456 3.153854 9.472659 10.488380 9.799182 11.698887 11.079600 11.955155 4.592538 2.670987 3.803821 5.505275 5.709176 3.219278 4.745611 3.487575 6.131930 6.499524 7.971110 0.000000 7.408752 15.109877 5.348678 5.002629 10.798818 3.130769 2.100508 2.154201 5.256042 5.407489 4.475489 5.611073 6.720915 4.475333 7.601449 7.434941 8.927992 8.786602 9.454732 3.136522 1.079270 11.637721 12.492867 11.866778 13.503296 12.918728 13.689529 6.414265 5.152583 4.650846 5.426024 6.689040 4.644018 5.013606 3.443105 7.054740 9.670337 9.421888 4.166770 0.000000 7.316488 4.887850 8.660326 8.198222 2.581278 9.642351 10.377034 11.777944 7.749993 9.433141 8.197420 8.786524 6.278235 10.847935 5.923728 5.475235 4.732487 4.151730 3.669996 10.579697 11.601506 2.139012 1.082770 3.394007 2.160861 3.875938 3.393658 9.518907 7.963447 7.864158 9.597414 8.135651 11.299899 11.512768 10.941307 6.092150 4.847318 3.806640 10.431220 12.475829 0.000000 6.122755 4.881316 6.587013 6.437255 2.662399 8.628046 9.408194 10.525377 6.182689 6.864662 7.346549 6.315951 4.836046 8.382096 4.678858 4.117649 3.807188 3.091666 2.877655 9.385010 10.475771 2.148414 3.397647 1.083003 3.877737 2.154329 3.391652 6.556859 7.374536 7.417436 7.102593 5.355615 8.872896 8.770411 8.820308 4.709835 4.203964 3.005677 9.179438 11.351993 4.279310 0.000000 9.494031 2.862851 10.442813 9.708828 4.528562 11.579233 12.174603 13.738709 9.533359 10.970742 10.159766 10.120276 8.108078 12.418990 7.969302 7.054351 6.823263 5.715085 5.578288 12.598164 13.438767 3.392132 2.155092 3.877011 1.082231 3.402163 2.148899 10.980453 10.093948 9.760803 10.786943 9.322764 12.995345 12.931516 12.544752 7.432038 7.023938 4.989041 12.531475 14.240497 2.501541 4.959944 0.000000 8.595630 2.860879 8.783777 8.259142 4.568709 10.734521 11.345010 12.665978 8.293962 8.842168 9.472468 8.050873 7.036098 10.317373 7.080263 6.046625 6.206644 4.985264 5.081483 11.598155 12.464417 3.392834 3.875618 2.153195 3.401533 1.082313 2.150010 8.523343 9.623171 9.391167 8.624212 7.010388 10.933586 10.545832 10.727738 6.332952 6.587731 4.395737 11.495981 13.251337 4.958226 2.491776 4.290245 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380554 0.0610522 0.0582482 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94229448559 -2044.94229449 1 2.038245237220e+03 -1.016613961921e+04 3.403705134764e+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. PT883.900S Mon Jul 19 08:32:56 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF123 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9422945 RMSD=9.893e-09 Dipole=-1.1174555,0.9175691,0.2267226 Quadrupole=-13.8309457,7.0775922,6.7533535,14.8154553,4.0110134,5.5318181 PG=C01 [X(C19H17Cl2N3O3)] 0 1.8942678539 -0.1199941426 -2.7943115817 0 -7.5605696365 2.3134583263 1.4548239916 0 3.21712412 0.3642880644 -0.1170901431 0 2.2945924724 -0.5163612679 1.7578600839 0 -2.982394576 0.3104585281 -1.6918649451 0 4.138236232 -2.2736086959 0.2774993689 0 4.5274163398 -2.8354432275 1.4521189758 0 6.3295460622 -2.3118355781 0.1822293941 0 2.2874367932 -0.6045402427 0.3490810027 0 3.6239741921 1.21295496 0.9806833565 0 2.7470198624 -2.0262775362 -0.0341463507 0 2.6197997842 0.8381876917 2.0764115415 0 0.8848426377 -0.3356097828 -0.2187168281 0 5.0725926224 0.9430892961 1.3555009307 0 0.6186978624 -0.1104527858 -1.5772869424 0 -0.2124325352 -0.3469918666 0.6468417319 0 -0.6701346312 0.1229034703 -2.0415732674 0 -1.5130085628 -0.1219632091 0.209363263 0 -1.7350954606 0.121916119 -1.1441643502 0 5.2291820597 -1.9656947041 -0.4593890985 0 5.8455804616 -2.8371176618 1.3436741303 0 -4.0192751132 0.7776499628 -0.9018349137 0 -5.1986033985 0.0418658043 -0.8772369742 0 -3.9180725865 1.987111896 -0.2168155758 0 -6.2928236303 0.5147382732 -0.156130533 0 -5.0061075361 2.4582021952 0.5109710777 0 -6.185565002 1.7171187838 0.5356639832 0 3.4921497103 2.2472441043 0.6519007257 0 2.6009599589 -2.1764823548 -1.102468995 0 2.1407263306 -2.7449977706 0.5152787262 0 3.0414698689 0.8524562491 3.0808275737 0 1.7225022985 1.4677110719 2.0380814907 0 5.7177698424 1.0411398774 0.4811589633 0 5.4032399865 1.6608983328 2.112404961 0 5.1846782757 -0.0660910699 1.7565313452 0 -0.0301058357 -0.5455854427 1.695128565 0 -0.8586068183 0.3013821703 -3.0914725317 0 -2.3384482192 -0.1411314328 0.9083898472 0 5.1624537165 -1.4922210144 -1.4260525693 0 6.4773468963 -3.2362881717 2.1223641639 0 -5.251416964 -0.8908428873 -1.4246461938 0 -2.9945956156 2.55160365 -0.2546839277 0 -7.2175888991 -0.0467621405 -0.1287281704 0 -4.9441262929 3.3963390753 1.047123099 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/CONF123 #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 CONF123 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 2679.3000811397 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 -0.0531284004 0.000000 10.647572 0.000000 3.025226 11.064758 0.000000 4.586898 10.257872 2.267608 0.000000 5.018218 5.905366 6.396628 6.358524 0.000000 4.371438 12.620988 2.821816 2.945914 7.826825 0.000000 5.686766 13.138896 3.797047 3.233747 8.728035 1.358989 0.000000 5.773704 14.695175 4.115629 4.689050 9.853979 2.193713 2.265934 0.000000 3.204728 10.330567 1.421359 1.411554 5.724841 2.493265 3.348302 4.391053 0.000000 4.361104 11.248553 1.445984 2.315555 7.183392 3.593753 4.174684 4.514620 2.342764 0.000000 3.461158 11.282586 2.437762 2.386593 6.405822 1.446990 2.456328 3.600397 1.542536 3.505931 0.000000 5.016817 10.305470 2.322246 1.428999 6.772222 3.901924 4.186204 5.222336 2.274994 1.532787 3.560309 0.000000 2.774728 9.007957 2.437154 2.434527 4.188448 3.819246 4.723262 5.806119 1.536876 3.367411 2.521929 3.107329 0.000000 5.334120 12.707658 2.438503 3.163728 8.635362 3.518843 3.818882 3.681173 3.341427 1.520464 4.019521 2.558693 4.653008 0.000000 1.763042 9.053699 3.018174 3.754543 3.627418 4.528424 5.646322 6.368341 2.596094 4.162488 3.252910 4.272451 1.402584 5.435842 0.000000 4.041194 7.856586 3.584881 2.747403 3.684356 4.772482 5.413597 6.846456 2.530680 4.154865 3.470173 3.386718 1.397617 5.486164 2.386101 0.000000 2.683612 8.031278 4.344270 4.861477 2.346065 5.851649 6.926199 7.737492 3.871903 5.362986 4.508402 5.319126 2.439466 6.722480 1.389642 2.767285 0.000000 4.542202 6.637428 4.766253 4.129312 2.441465 6.047379 6.737518 8.142600 3.833508 5.363351 4.672639 4.635500 2.445115 6.768908 2.781443 1.390512 2.416011 0.000000 3.994219 6.744905 5.063408 5.006748 1.375238 6.500438 7.396331 8.527656 4.351814 5.867280 5.092763 5.463540 2.816000 7.298443 2.404565 2.397098 1.392654 1.393139 0.000000 4.469913 13.621788 3.097477 3.953300 8.609870 1.352028 2.214227 1.319958 3.340693 3.841135 2.519054 4.593573 4.646330 3.432109 5.093936 5.784040 6.455036 7.021660 7.302616 0.000000 6.333921 14.361951 4.392222 4.262274 9.851643 2.090286 1.322619 1.363487 4.316712 4.633615 3.486679 4.944738 5.771267 3.858447 6.579287 6.586792 7.916828 7.925122 8.509516 2.095319 0.000000 6.273534 4.522534 7.290553 6.972329 1.384751 8.788970 9.572955 10.854410 6.576462 7.883694 7.375476 7.276739 5.075073 9.369365 4.770299 4.260900 3.597838 2.885383 2.388763 9.656897 10.743567 0.000000 7.349163 4.022129 8.456137 7.962621 2.376414 9.688726 10.406741 11.813577 7.613310 9.091820 8.253542 8.395570 6.130616 10.549635 5.861251 5.228377 4.676460 3.845926 3.474701 10.627493 11.627338 1.390251 0.000000 6.698260 4.021028 7.318096 6.983117 2.421246 9.127004 9.867556 11.119976 6.748722 7.675662 7.782295 7.023012 5.335076 9.186633 5.180053 4.463823 4.165827 3.227098 3.017337 9.967737 11.001693 1.393661 2.420723 0.000000 8.625042 2.727224 9.511218 8.858343 3.655017 10.806013 11.440620 12.939406 8.667692 10.006135 9.390975 9.193678 7.228133 11.473500 7.083762 6.193424 5.943321 4.835867 4.680107 11.789874 12.681688 2.407119 1.393169 2.794818 0.000000 8.073857 2.727102 8.508847 7.981415 3.682486 10.298717 10.945160 12.302779 7.912167 8.732101 8.973221 7.951699 6.560573 10.226876 6.526657 5.555798 5.547050 4.353155 4.347094 11.192570 12.103427 2.407097 2.793360 1.391194 2.424400 0.000000 8.930141 1.758156 9.521912 8.854110 4.147394 11.071288 11.676201 13.152391 8.787302 9.832562 9.701998 8.982253 7.400909 11.314476 7.355445 6.320698 6.293143 5.032045 5.017288 12.035352 12.889624 2.764384 2.403509 2.404297 1.391331 1.393174 0.000000 4.475871 11.082043 2.052440 3.208552 7.152908 4.582108 5.248413 5.390419 3.110580 1.093266 4.391909 2.185330 3.771891 2.166489 4.334136 4.522612 5.393722 5.555231 5.921736 4.690533 5.645168 7.809949 9.095666 7.465503 9.969965 8.502043 9.692920 0.000000 2.755157 11.399824 2.793948 3.321347 6.140530 2.068082 3.266708 3.946026 2.162475 4.107842 1.088673 4.381081 2.667375 4.677853 2.902291 3.784482 4.107207 4.781913 4.907724 2.713952 4.116748 7.252218 8.112027 7.785736 9.340108 9.052677 9.749186 4.841631 0.000000 4.231403 10.981160 3.350549 2.556268 6.360320 2.066106 2.565568 4.224306 2.151907 4.252295 1.089045 3.937749 2.814453 4.785791 3.692727 3.362305 4.760598 4.508178 5.098523 3.331043 3.797456 7.236220 7.973172 7.722556 9.066501 8.840280 9.446588 5.173731 1.775425 0.000000 6.064569 10.825048 3.239728 2.044928 7.704499 4.339796 4.296665 5.406113 3.186510 2.209044 4.251690 1.089431 4.116981 2.666538 5.338075 4.236844 6.367672 5.471570 6.418709 5.026051 4.949110 8.106868 9.177262 7.784416 9.885393 8.599191 9.610602 2.836940 5.183482 4.509441 0.000000 5.089434 9.339749 2.845382 2.083832 6.114555 4.788830 5.169916 6.241315 2.732416 2.190568 4.189477 1.096773 3.007786 3.458938 4.096324 2.995441 4.916991 4.042252 4.888030 5.506581 6.001127 6.487473 7.644202 6.096755 8.364698 6.970461 8.053384 2.379248 4.890285 4.498973 1.790400 0.000000 5.166828 13.374645 2.658808 3.971639 8.997154 3.677494 4.169844 3.421414 3.806953 2.159404 4.301156 3.490478 5.073702 1.091028 5.618176 6.092755 6.929117 7.328768 7.683219 3.188166 3.975066 9.838300 11.045859 9.707291 12.039003 10.817139 11.922638 2.537169 4.751366 5.208766 3.735835 4.309076 0.000000 6.289700 12.996869 3.380969 3.811804 9.306719 4.521887 4.628189 4.512897 4.236715 2.155744 5.025779 2.902704 5.462242 1.094295 6.296297 6.141276 7.517103 7.391526 7.995595 4.449337 4.584622 9.932249 11.133657 9.613457 11.969037 10.561951 11.695712 2.475710 5.737044 5.710230 2.677570 3.686553 1.773131 0.000000 5.616038 12.968987 2.750810 2.924951 8.873235 2.855820 2.862511 2.971955 3.265709 2.161873 3.604308 2.738365 4.739497 1.091711 5.653715 5.517166 6.981415 6.874290 7.505508 2.919037 2.878512 9.617254 10.712653 9.537810 11.650266 10.572398 11.573797 3.071869 4.393545 4.240624 2.681573 3.797168 1.771079 1.776769 0.000000 4.903001 8.058521 3.828382 2.325728 4.573898 4.729779 5.106223 6.771534 2.680732 4.117669 3.590998 3.013670 2.131672 5.326259 3.364371 1.082399 3.849605 2.141484 3.378481 5.858222 6.316512 4.940510 5.803062 5.018603 6.616123 5.931742 6.659870 4.614597 4.172395 3.307865 3.648186 2.691211 6.085186 5.879110 5.237142 0.000000 2.800747 8.344673 5.046037 5.841866 2.543513 6.553548 7.713180 8.319590 4.749284 6.124292 5.269325 6.252559 3.420249 7.440866 2.155179 3.848756 1.081510 3.391604 2.143000 7.009185 8.629417 3.874425 4.879114 4.523900 6.180005 5.901799 6.598251 6.060388 4.697292 5.593307 7.321992 5.859588 7.520616 8.254656 7.756254 4.931056 0.000000 5.623729 5.796046 5.671987 4.725195 2.716602 6.847841 7.395610 8.965121 4.682562 6.114676 5.504919 5.187250 3.420204 7.503264 3.863191 2.151913 3.399304 1.081830 2.155506 7.903726 8.627638 2.635574 3.376750 2.879361 4.147343 3.745782 4.288628 6.306029 5.708236 5.195927 5.886444 4.511751 8.153707 8.039322 7.571156 2.472041 4.287732 0.000000 3.799497 13.588891 2.990705 4.394796 8.346189 2.135808 3.239041 2.149522 3.493537 3.934117 2.838475 4.915603 4.592751 3.698088 4.751618 5.873486 6.083303 7.008137 7.089505 1.078456 3.153854 9.472659 10.488380 9.799182 11.698887 11.079600 11.955155 4.592538 2.670987 3.803821 5.505275 5.709176 3.219278 4.745611 3.487575 6.131930 6.499524 7.971110 0.000000 7.408752 15.109877 5.348678 5.002629 10.798818 3.130769 2.100508 2.154201 5.256042 5.407489 4.475489 5.611073 6.720915 4.475333 7.601449 7.434941 8.927992 8.786602 9.454732 3.136522 1.079270 11.637721 12.492867 11.866778 13.503296 12.918728 13.689529 6.414265 5.152583 4.650846 5.426024 6.689040 4.644018 5.013606 3.443105 7.054740 9.670337 9.421888 4.166770 0.000000 7.316488 4.887850 8.660326 8.198222 2.581278 9.642351 10.377034 11.777944 7.749993 9.433141 8.197420 8.786524 6.278235 10.847935 5.923728 5.475235 4.732487 4.151730 3.669996 10.579697 11.601506 2.139012 1.082770 3.394007 2.160861 3.875938 3.393658 9.518907 7.963447 7.864158 9.597414 8.135651 11.299899 11.512768 10.941307 6.092150 4.847318 3.806640 10.431220 12.475829 0.000000 6.122755 4.881316 6.587013 6.437255 2.662399 8.628046 9.408194 10.525377 6.182689 6.864662 7.346549 6.315951 4.836046 8.382096 4.678858 4.117649 3.807188 3.091666 2.877655 9.385010 10.475771 2.148414 3.397647 1.083003 3.877737 2.154329 3.391652 6.556859 7.374536 7.417436 7.102593 5.355615 8.872896 8.770411 8.820308 4.709835 4.203964 3.005677 9.179438 11.351993 4.279310 0.000000 9.494031 2.862851 10.442813 9.708828 4.528562 11.579233 12.174603 13.738709 9.533359 10.970742 10.159766 10.120276 8.108078 12.418990 7.969302 7.054351 6.823263 5.715085 5.578288 12.598164 13.438767 3.392132 2.155092 3.877011 1.082231 3.402163 2.148899 10.980453 10.093948 9.760803 10.786943 9.322764 12.995345 12.931516 12.544752 7.432038 7.023938 4.989041 12.531475 14.240497 2.501541 4.959944 0.000000 8.595630 2.860879 8.783777 8.259142 4.568709 10.734521 11.345010 12.665978 8.293962 8.842168 9.472468 8.050873 7.036098 10.317373 7.080263 6.046625 6.206644 4.985264 5.081483 11.598155 12.464417 3.392834 3.875618 2.153195 3.401533 1.082313 2.150010 8.523343 9.623171 9.391167 8.624212 7.010388 10.933586 10.545832 10.727738 6.332952 6.587731 4.395737 11.495981 13.251337 4.958226 2.491776 4.290245 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380554 0.0610522 0.0582482 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= 1.47D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.02D-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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94229448558 -2044.94229449 1 2.038245237220e+03 -1.016613961921e+04 3.403705134764e+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 4.6014 269.45 0.0207 0.000 99 107 -0.10163 102 107 -0.10150 105 106 0.66839 -2044.77319736 2 Singlet-A 4.9091 252.56 0.2857 0.000 104 106 -0.11579 105 107 0.65373 105 108 0.12314 3 Singlet-A 4.9525 250.35 0.0492 0.000 99 107 0.15503 102 106 -0.11840 102 107 -0.14441 102 109 -0.12165 103 107 0.11975 104 106 -0.15386 105 107 -0.19206 105 108 0.55715 4 Singlet-A 5.2251 237.28 0.0380 0.000 99 107 -0.10369 102 106 0.23324 103 106 0.19649 104 106 0.50587 105 108 0.30969 105 109 0.12512 5 Singlet-A 5.3343 232.43 0.0086 0.000 102 107 0.10838 103 106 -0.11193 103 107 0.14645 104 106 -0.14636 104 107 0.25935 105 109 0.58047 6 Singlet-A 5.4831 226.12 0.0600 0.000 99 107 0.15897 102 107 0.23530 102 108 0.14780 103 106 -0.21115 103 107 -0.18177 103 108 0.15534 104 106 0.10683 104 108 0.45363 105 106 0.12920 7 Singlet-A 5.4961 225.58 0.0451 0.000 100 106 0.10923 102 106 0.42794 102 108 0.11824 103 106 0.22122 103 107 -0.11664 103 108 0.16885 104 106 -0.31119 104 107 -0.21737 105 108 0.11121 8 Singlet-A 5.5267 224.34 0.0679 0.000 102 106 -0.28848 102 107 0.15184 102 108 0.13515 103 106 0.50390 104 107 0.26533 9 Singlet-A 5.6132 220.88 0.0449 0.000 102 106 0.23682 102 107 -0.12608 103 106 -0.12149 103 107 -0.20920 103 108 0.10310 103 109 -0.10839 104 107 0.45640 104 109 0.12197 105 109 -0.16690 105 110 -0.14091 10 Singlet-A 5.6542 219.28 0.0080 0.000 100 106 0.35194 100 107 0.10147 100 108 0.16150 101 106 0.41405 101 107 0.10394 101 108 0.16073 103 106 -0.13458 103 107 0.18067 104 106 0.16697 PT59490.900S Mon Jul 19 09:34:58 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF123 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9422945 RMSD=9.852e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.8942678539 -0.1199941426 -2.7943115817 0 -7.5605696365 2.3134583263 1.4548239916 0 3.21712412 0.3642880644 -0.1170901431 0 2.2945924724 -0.5163612679 1.7578600839 0 -2.982394576 0.3104585281 -1.6918649451 0 4.138236232 -2.2736086959 0.2774993689 0 4.5274163398 -2.8354432275 1.4521189758 0 6.3295460622 -2.3118355781 0.1822293941 0 2.2874367932 -0.6045402427 0.3490810027 0 3.6239741921 1.21295496 0.9806833565 0 2.7470198624 -2.0262775362 -0.0341463507 0 2.6197997842 0.8381876917 2.0764115415 0 0.8848426377 -0.3356097828 -0.2187168281 0 5.0725926224 0.9430892961 1.3555009307 0 0.6186978624 -0.1104527858 -1.5772869424 0 -0.2124325352 -0.3469918666 0.6468417319 0 -0.6701346312 0.1229034703 -2.0415732674 0 -1.5130085628 -0.1219632091 0.209363263 0 -1.7350954606 0.121916119 -1.1441643502 0 5.2291820597 -1.9656947041 -0.4593890985 0 5.8455804616 -2.8371176618 1.3436741303 0 -4.0192751132 0.7776499628 -0.9018349137 0 -5.1986033985 0.0418658043 -0.8772369742 0 -3.9180725865 1.987111896 -0.2168155758 0 -6.2928236303 0.5147382732 -0.156130533 0 -5.0061075361 2.4582021952 0.5109710777 0 -6.185565002 1.7171187838 0.5356639832 0 3.4921497103 2.2472441043 0.6519007257 0 2.6009599589 -2.1764823548 -1.102468995 0 2.1407263306 -2.7449977706 0.5152787262 0 3.0414698689 0.8524562491 3.0808275737 0 1.7225022985 1.4677110719 2.0380814907 0 5.7177698424 1.0411398774 0.4811589633 0 5.4032399865 1.6608983328 2.112404961 0 5.1846782757 -0.0660910699 1.7565313452 0 -0.0301058357 -0.5455854427 1.695128565 0 -0.8586068183 0.3013821703 -3.0914725317 0 -2.3384482192 -0.1411314328 0.9083898472 0 5.1624537165 -1.4922210144 -1.4260525693 0 6.4773468963 -3.2362881717 2.1223641639 0 -5.251416964 -0.8908428873 -1.4246461938 0 -2.9945956156 2.55160365 -0.2546839277 0 -7.2175888991 -0.0467621405 -0.1287281704 0 -4.9441262929 3.3963390753 1.047123099 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/CONF123 #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 CONF123 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 2679.3000811397 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 -0.0531284004 0.000000 10.647572 0.000000 3.025226 11.064758 0.000000 4.586898 10.257872 2.267608 0.000000 5.018218 5.905366 6.396628 6.358524 0.000000 4.371438 12.620988 2.821816 2.945914 7.826825 0.000000 5.686766 13.138896 3.797047 3.233747 8.728035 1.358989 0.000000 5.773704 14.695175 4.115629 4.689050 9.853979 2.193713 2.265934 0.000000 3.204728 10.330567 1.421359 1.411554 5.724841 2.493265 3.348302 4.391053 0.000000 4.361104 11.248553 1.445984 2.315555 7.183392 3.593753 4.174684 4.514620 2.342764 0.000000 3.461158 11.282586 2.437762 2.386593 6.405822 1.446990 2.456328 3.600397 1.542536 3.505931 0.000000 5.016817 10.305470 2.322246 1.428999 6.772222 3.901924 4.186204 5.222336 2.274994 1.532787 3.560309 0.000000 2.774728 9.007957 2.437154 2.434527 4.188448 3.819246 4.723262 5.806119 1.536876 3.367411 2.521929 3.107329 0.000000 5.334120 12.707658 2.438503 3.163728 8.635362 3.518843 3.818882 3.681173 3.341427 1.520464 4.019521 2.558693 4.653008 0.000000 1.763042 9.053699 3.018174 3.754543 3.627418 4.528424 5.646322 6.368341 2.596094 4.162488 3.252910 4.272451 1.402584 5.435842 0.000000 4.041194 7.856586 3.584881 2.747403 3.684356 4.772482 5.413597 6.846456 2.530680 4.154865 3.470173 3.386718 1.397617 5.486164 2.386101 0.000000 2.683612 8.031278 4.344270 4.861477 2.346065 5.851649 6.926199 7.737492 3.871903 5.362986 4.508402 5.319126 2.439466 6.722480 1.389642 2.767285 0.000000 4.542202 6.637428 4.766253 4.129312 2.441465 6.047379 6.737518 8.142600 3.833508 5.363351 4.672639 4.635500 2.445115 6.768908 2.781443 1.390512 2.416011 0.000000 3.994219 6.744905 5.063408 5.006748 1.375238 6.500438 7.396331 8.527656 4.351814 5.867280 5.092763 5.463540 2.816000 7.298443 2.404565 2.397098 1.392654 1.393139 0.000000 4.469913 13.621788 3.097477 3.953300 8.609870 1.352028 2.214227 1.319958 3.340693 3.841135 2.519054 4.593573 4.646330 3.432109 5.093936 5.784040 6.455036 7.021660 7.302616 0.000000 6.333921 14.361951 4.392222 4.262274 9.851643 2.090286 1.322619 1.363487 4.316712 4.633615 3.486679 4.944738 5.771267 3.858447 6.579287 6.586792 7.916828 7.925122 8.509516 2.095319 0.000000 6.273534 4.522534 7.290553 6.972329 1.384751 8.788970 9.572955 10.854410 6.576462 7.883694 7.375476 7.276739 5.075073 9.369365 4.770299 4.260900 3.597838 2.885383 2.388763 9.656897 10.743567 0.000000 7.349163 4.022129 8.456137 7.962621 2.376414 9.688726 10.406741 11.813577 7.613310 9.091820 8.253542 8.395570 6.130616 10.549635 5.861251 5.228377 4.676460 3.845926 3.474701 10.627493 11.627338 1.390251 0.000000 6.698260 4.021028 7.318096 6.983117 2.421246 9.127004 9.867556 11.119976 6.748722 7.675662 7.782295 7.023012 5.335076 9.186633 5.180053 4.463823 4.165827 3.227098 3.017337 9.967737 11.001693 1.393661 2.420723 0.000000 8.625042 2.727224 9.511218 8.858343 3.655017 10.806013 11.440620 12.939406 8.667692 10.006135 9.390975 9.193678 7.228133 11.473500 7.083762 6.193424 5.943321 4.835867 4.680107 11.789874 12.681688 2.407119 1.393169 2.794818 0.000000 8.073857 2.727102 8.508847 7.981415 3.682486 10.298717 10.945160 12.302779 7.912167 8.732101 8.973221 7.951699 6.560573 10.226876 6.526657 5.555798 5.547050 4.353155 4.347094 11.192570 12.103427 2.407097 2.793360 1.391194 2.424400 0.000000 8.930141 1.758156 9.521912 8.854110 4.147394 11.071288 11.676201 13.152391 8.787302 9.832562 9.701998 8.982253 7.400909 11.314476 7.355445 6.320698 6.293143 5.032045 5.017288 12.035352 12.889624 2.764384 2.403509 2.404297 1.391331 1.393174 0.000000 4.475871 11.082043 2.052440 3.208552 7.152908 4.582108 5.248413 5.390419 3.110580 1.093266 4.391909 2.185330 3.771891 2.166489 4.334136 4.522612 5.393722 5.555231 5.921736 4.690533 5.645168 7.809949 9.095666 7.465503 9.969965 8.502043 9.692920 0.000000 2.755157 11.399824 2.793948 3.321347 6.140530 2.068082 3.266708 3.946026 2.162475 4.107842 1.088673 4.381081 2.667375 4.677853 2.902291 3.784482 4.107207 4.781913 4.907724 2.713952 4.116748 7.252218 8.112027 7.785736 9.340108 9.052677 9.749186 4.841631 0.000000 4.231403 10.981160 3.350549 2.556268 6.360320 2.066106 2.565568 4.224306 2.151907 4.252295 1.089045 3.937749 2.814453 4.785791 3.692727 3.362305 4.760598 4.508178 5.098523 3.331043 3.797456 7.236220 7.973172 7.722556 9.066501 8.840280 9.446588 5.173731 1.775425 0.000000 6.064569 10.825048 3.239728 2.044928 7.704499 4.339796 4.296665 5.406113 3.186510 2.209044 4.251690 1.089431 4.116981 2.666538 5.338075 4.236844 6.367672 5.471570 6.418709 5.026051 4.949110 8.106868 9.177262 7.784416 9.885393 8.599191 9.610602 2.836940 5.183482 4.509441 0.000000 5.089434 9.339749 2.845382 2.083832 6.114555 4.788830 5.169916 6.241315 2.732416 2.190568 4.189477 1.096773 3.007786 3.458938 4.096324 2.995441 4.916991 4.042252 4.888030 5.506581 6.001127 6.487473 7.644202 6.096755 8.364698 6.970461 8.053384 2.379248 4.890285 4.498973 1.790400 0.000000 5.166828 13.374645 2.658808 3.971639 8.997154 3.677494 4.169844 3.421414 3.806953 2.159404 4.301156 3.490478 5.073702 1.091028 5.618176 6.092755 6.929117 7.328768 7.683219 3.188166 3.975066 9.838300 11.045859 9.707291 12.039003 10.817139 11.922638 2.537169 4.751366 5.208766 3.735835 4.309076 0.000000 6.289700 12.996869 3.380969 3.811804 9.306719 4.521887 4.628189 4.512897 4.236715 2.155744 5.025779 2.902704 5.462242 1.094295 6.296297 6.141276 7.517103 7.391526 7.995595 4.449337 4.584622 9.932249 11.133657 9.613457 11.969037 10.561951 11.695712 2.475710 5.737044 5.710230 2.677570 3.686553 1.773131 0.000000 5.616038 12.968987 2.750810 2.924951 8.873235 2.855820 2.862511 2.971955 3.265709 2.161873 3.604308 2.738365 4.739497 1.091711 5.653715 5.517166 6.981415 6.874290 7.505508 2.919037 2.878512 9.617254 10.712653 9.537810 11.650266 10.572398 11.573797 3.071869 4.393545 4.240624 2.681573 3.797168 1.771079 1.776769 0.000000 4.903001 8.058521 3.828382 2.325728 4.573898 4.729779 5.106223 6.771534 2.680732 4.117669 3.590998 3.013670 2.131672 5.326259 3.364371 1.082399 3.849605 2.141484 3.378481 5.858222 6.316512 4.940510 5.803062 5.018603 6.616123 5.931742 6.659870 4.614597 4.172395 3.307865 3.648186 2.691211 6.085186 5.879110 5.237142 0.000000 2.800747 8.344673 5.046037 5.841866 2.543513 6.553548 7.713180 8.319590 4.749284 6.124292 5.269325 6.252559 3.420249 7.440866 2.155179 3.848756 1.081510 3.391604 2.143000 7.009185 8.629417 3.874425 4.879114 4.523900 6.180005 5.901799 6.598251 6.060388 4.697292 5.593307 7.321992 5.859588 7.520616 8.254656 7.756254 4.931056 0.000000 5.623729 5.796046 5.671987 4.725195 2.716602 6.847841 7.395610 8.965121 4.682562 6.114676 5.504919 5.187250 3.420204 7.503264 3.863191 2.151913 3.399304 1.081830 2.155506 7.903726 8.627638 2.635574 3.376750 2.879361 4.147343 3.745782 4.288628 6.306029 5.708236 5.195927 5.886444 4.511751 8.153707 8.039322 7.571156 2.472041 4.287732 0.000000 3.799497 13.588891 2.990705 4.394796 8.346189 2.135808 3.239041 2.149522 3.493537 3.934117 2.838475 4.915603 4.592751 3.698088 4.751618 5.873486 6.083303 7.008137 7.089505 1.078456 3.153854 9.472659 10.488380 9.799182 11.698887 11.079600 11.955155 4.592538 2.670987 3.803821 5.505275 5.709176 3.219278 4.745611 3.487575 6.131930 6.499524 7.971110 0.000000 7.408752 15.109877 5.348678 5.002629 10.798818 3.130769 2.100508 2.154201 5.256042 5.407489 4.475489 5.611073 6.720915 4.475333 7.601449 7.434941 8.927992 8.786602 9.454732 3.136522 1.079270 11.637721 12.492867 11.866778 13.503296 12.918728 13.689529 6.414265 5.152583 4.650846 5.426024 6.689040 4.644018 5.013606 3.443105 7.054740 9.670337 9.421888 4.166770 0.000000 7.316488 4.887850 8.660326 8.198222 2.581278 9.642351 10.377034 11.777944 7.749993 9.433141 8.197420 8.786524 6.278235 10.847935 5.923728 5.475235 4.732487 4.151730 3.669996 10.579697 11.601506 2.139012 1.082770 3.394007 2.160861 3.875938 3.393658 9.518907 7.963447 7.864158 9.597414 8.135651 11.299899 11.512768 10.941307 6.092150 4.847318 3.806640 10.431220 12.475829 0.000000 6.122755 4.881316 6.587013 6.437255 2.662399 8.628046 9.408194 10.525377 6.182689 6.864662 7.346549 6.315951 4.836046 8.382096 4.678858 4.117649 3.807188 3.091666 2.877655 9.385010 10.475771 2.148414 3.397647 1.083003 3.877737 2.154329 3.391652 6.556859 7.374536 7.417436 7.102593 5.355615 8.872896 8.770411 8.820308 4.709835 4.203964 3.005677 9.179438 11.351993 4.279310 0.000000 9.494031 2.862851 10.442813 9.708828 4.528562 11.579233 12.174603 13.738709 9.533359 10.970742 10.159766 10.120276 8.108078 12.418990 7.969302 7.054351 6.823263 5.715085 5.578288 12.598164 13.438767 3.392132 2.155092 3.877011 1.082231 3.402163 2.148899 10.980453 10.093948 9.760803 10.786943 9.322764 12.995345 12.931516 12.544752 7.432038 7.023938 4.989041 12.531475 14.240497 2.501541 4.959944 0.000000 8.595630 2.860879 8.783777 8.259142 4.568709 10.734521 11.345010 12.665978 8.293962 8.842168 9.472468 8.050873 7.036098 10.317373 7.080263 6.046625 6.206644 4.985264 5.081483 11.598155 12.464417 3.392834 3.875618 2.153195 3.401533 1.082313 2.150010 8.523343 9.623171 9.391167 8.624212 7.010388 10.933586 10.545832 10.727738 6.332952 6.587731 4.395737 11.495981 13.251337 4.958226 2.491776 4.290245 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4380554 0.0610522 0.0582482 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= 8.96D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1326 1326 1326 1326 1326 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94705981595 -2045.03241541924 -0.085355603293 -2045.03217582025 0.000239598989 -2045.03302288210 -0.000847061843 -2045.03306279353 -0.000039911435 -2045.03307705671 -0.000014263175 -2045.03307851216 -0.000001455457 -2045.03307858092 -0.000000068758 -2045.03307859417 -0.000000013244 -2045.03307859554 -0.000000001373 -2045.03307859532 0.000000000220 -2045.03307859538 -0.000000000059 -2045.03307860 12 2.037824030958e+03 -1.016630079192e+04 3.404196729626e+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. PT54116.500S Mon Jul 19 10:31:22 2021 GINC-DEPAZ09 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF123 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0330786 RMSD=5.546e-09 Dipole=-1.0965953,0.8815419,0.1823189 Quadrupole=-13.705006,6.942256,6.76275,14.5085601,4.0374003,5.2010038 PG=C01 [X(C19H17Cl2N3O3)] 0 1.8942678539 -0.1199941426 -2.7943115817 0 -7.5605696365 2.3134583263 1.4548239916 0 3.21712412 0.3642880644 -0.1170901431 0 2.2945924724 -0.5163612679 1.7578600839 0 -2.982394576 0.3104585281 -1.6918649451 0 4.138236232 -2.2736086959 0.2774993689 0 4.5274163398 -2.8354432275 1.4521189758 0 6.3295460622 -2.3118355781 0.1822293941 0 2.2874367932 -0.6045402427 0.3490810027 0 3.6239741921 1.21295496 0.9806833565 0 2.7470198624 -2.0262775362 -0.0341463507 0 2.6197997842 0.8381876917 2.0764115415 0 0.8848426377 -0.3356097828 -0.2187168281 0 5.0725926224 0.9430892961 1.3555009307 0 0.6186978624 -0.1104527858 -1.5772869424 0 -0.2124325352 -0.3469918666 0.6468417319 0 -0.6701346312 0.1229034703 -2.0415732674 0 -1.5130085628 -0.1219632091 0.209363263 0 -1.7350954606 0.121916119 -1.1441643502 0 5.2291820597 -1.9656947041 -0.4593890985 0 5.8455804616 -2.8371176618 1.3436741303 0 -4.0192751132 0.7776499628 -0.9018349137 0 -5.1986033985 0.0418658043 -0.8772369742 0 -3.9180725865 1.987111896 -0.2168155758 0 -6.2928236303 0.5147382732 -0.156130533 0 -5.0061075361 2.4582021952 0.5109710777 0 -6.185565002 1.7171187838 0.5356639832 0 3.4921497103 2.2472441043 0.6519007257 0 2.6009599589 -2.1764823548 -1.102468995 0 2.1407263306 -2.7449977706 0.5152787262 0 3.0414698689 0.8524562491 3.0808275737 0 1.7225022985 1.4677110719 2.0380814907 0 5.7177698424 1.0411398774 0.4811589633 0 5.4032399865 1.6608983328 2.112404961 0 5.1846782757 -0.0660910699 1.7565313452 0 -0.0301058357 -0.5455854427 1.695128565 0 -0.8586068183 0.3013821703 -3.0914725317 0 -2.3384482192 -0.1411314328 0.9083898472 0 5.1624537165 -1.4922210144 -1.4260525693 0 6.4773468963 -3.2362881717 2.1223641639 0 -5.251416964 -0.8908428873 -1.4246461938 0 -2.9945956156 2.55160365 -0.2546839277 0 -7.2175888991 -0.0467621405 -0.1287281704 0 -4.9441262929 3.3963390753 1.047123099