Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF1 water EM64L-G16RevC.01 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8059,-.5491,2.3111;1.8316,-4.0737,-.6852;-1.7984,1.4922,.3784;-.5132,2.1132,-1.3215;1.7718,2.2178,.5641;2.5605,1.358,1.2169;3.6595,2.2754,-.5111;-.4787,1.4823,-.0731;-2.6527,1.3565,-.7589;-1.7392,1.7428,-1.9347;-3.2382,-.0372,-.8938;.3703,2.3361,.8743;.0843,.0664,-.2016;-4.1364,-.449,.2641;-.0261,-.8918,.8034;.7865,-.2933,-1.3471;-4.6978,-1.8508,.0804;.5015,-2.1654,.6632;1.3307,-1.5556,-1.5132;2.4362,2.7433,-.4672;1.1742,-2.486,-.5027;3.6749,1.4321,.5389;-3.4617,2.0805,-.633;-1.5969,.9064,-2.6271;-2.1134,2.5957,-2.4995;-2.4333,-.7683,-1.0218;-3.8147,-.0556,-1.8248;.23,2.0238,1.9056;.0654,3.3793,.794;-4.9583,.267,.3597;-3.575,-.4033,1.1995;.9162,.4262,-2.1433;-3.8977,-2.5911,.0192;-5.344,-2.1343,.9115;-5.2863,-1.9274,-.8357;.3927,-2.8917,1.4565;1.8658,-1.8007,-2.4195;2.0052,3.4668,-1.1403;4.5431,.8569,.8199; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622179/Gau-30446.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622179/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF1/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 propiconazole_RR CONF1 water 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7317 1.7281 1.3949 1.4289 1.3992 1.42 1.337 1.4403 1.3347 1.3065 1.3104 1.3468 1.5321 1.5291 1.5383 1.5177 1.0929 1.0951 1.0892 1.5222 1.0949 1.0951 1.0867 1.0898 1.3929 1.391 1.5212 1.0941 1.0919 1.3857 1.3846 1.0809 1.0917 1.0903 1.0915 1.3837 1.0811 1.3825 1.0807 1.0781 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.8978 106.7981 121.4494 109.6817 128.2086 102.3186 102.0142 105.204 108.6713 112.463 108.3085 110.5898 111.3436 103.2693 112.866 106.7355 113.062 111.1814 109.4504 104.3682 111.1067 108.4338 111.6337 112.8893 108.3541 114.1048 109.8744 107.1 110.0049 109.3556 106.0513 111.1126 107.8434 109.5751 110.8019 109.4441 107.9951 123.1734 119.6375 117.1481 112.0349 109.4336 109.6911 109.6558 109.3744 106.4961 121.8525 116.1929 121.9456 122.2042 119.6708 118.1246 111.1732 111.4829 111.4054 107.5025 107.4894 107.582 118.9021 120.3307 120.7661 118.7774 120.1289 121.0936 110.487 123.2021 126.2981 119.1351 119.8691 120.995 115.489 121.4044 123.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 33.8406 149.6545 -86.6047 -18.5531 103.8755 -135.8475 -35.6129 -151.6761 86.0593 23.2185 -97.2339 143.7898 172.2049 0.7973 -95.9511 25.6649 142.9824 73.7356 -164.6485 -47.3309 -1.0588 -179.8326 -171.7238 9.5025 -0.3095 179.137 0.7958 179.5227 -0.2955 -179.7315 172.2164 52.3448 -66.6402 -73.9928 166.1357 47.1507 47.8101 -72.0615 168.9535 -48.4801 133.917 -165.769 16.6281 73.7618 -103.8412 -2.9048 117.1944 -120.4515 -125.2024 -5.1032 117.2509 111.2166 -128.6842 -6.3301 62.7052 -61.3683 -176.1282 179.4674 55.3939 -59.366 -56.0034 179.9231 65.1633 179.949 58.106 -58.3858 -56.0476 -177.8906 65.6176 60.0416 -61.8014 -178.2932 -0.7102 -179.5747 176.9484 -1.9161 179.3204 -0.8892 1.5751 -178.6344 60.3852 -179.6782 -59.4826 -177.8991 -57.9625 62.2331 -61.4615 58.4751 178.6707 -177.9717 1.6416 0.9534 -179.4333 -0.2773 179.6842 179.9292 -0.1094 -179.8712 0.4335 0.5172 -179.1781 179.544 -0.7629 -0.417 179.2761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2238.4604233166 39 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= 602 RedAO= T EigKep= 1.81D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.65D-07 NBFU= 599 Berny optimization. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00375 0.00479 0.00487 0.00495 0.01126 0.01158 0.01533 0.01806 0.01930 0.02222 0.02251 0.02282 0.02297 0.02306 0.02310 0.02315 0.02652 0.02666 0.03129 0.03456 0.03654 0.03769 0.04304 0.04579 0.04772 0.04895 0.04922 0.05092 0.05461 0.05548 0.05589 0.05610 0.05686 0.06965 0.07819 0.08334 0.08548 0.09123 0.09445 0.10692 0.11165 0.11778 0.12182 0.12301 0.12762 0.14998 0.15399 0.15891 0.15974 0.15993 0.16000 0.16002 0.16006 0.16019 0.16056 0.19981 0.20477 0.21708 0.21927 0.22196 0.22493 0.23087 0.23617 0.24253 0.24569 0.24948 0.25000 0.26519 0.26751 0.29128 0.30052 0.30178 0.30282 0.31746 0.32251 0.32589 0.34223 0.34225 0.34346 0.34377 0.34499 0.34618 0.34659 0.34716 0.34792 0.34872 0.34914 0.35104 0.35836 0.35860 0.35917 0.36145 0.36252 0.36904 0.38437 0.39516 0.40525 0.42043 0.43544 0.44728 0.45990 0.47983 0.48395 0.48853 0.49416 0.52392 0.53698 0.55204 0.60406 0.64278 -4.34765276e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33457 3.32949 2.66937 2.75360 2.67968 2.72460 2.57671 2.74766 2.54109 2.49528 2.50665 2.57577 2.90386 2.90977 2.91654 2.87571 2.06285 2.06693 2.05703 2.89059 2.07028 2.07351 2.05337 2.05814 2.64525 2.64157 2.89031 2.07207 2.06767 2.63091 2.62699 2.04369 2.06944 2.06728 2.06939 2.62408 2.04334 2.62341 2.04474 2.03678 2.03845 1.88046 1.85282 2.12384 1.91049 2.23674 1.79110 1.79219 1.83082 1.87987 1.96900 1.88620 1.93356 1.95807 1.80322 1.94862 1.84407 1.98582 1.94546 1.92827 1.82355 1.92090 1.87821 1.94477 1.97722 1.91570 1.98234 1.89945 1.87442 1.92086 1.91824 1.86433 1.95108 1.88668 1.90802 1.92110 1.88648 1.91030 2.16112 2.07585 2.04531 1.96044 1.90605 1.90190 1.91728 1.91242 1.86313 2.13322 2.02123 2.12848 2.13439 2.07074 2.07806 1.93519 1.94424 1.93972 1.88109 1.87905 1.88186 2.06995 2.10312 2.11008 2.06687 2.10584 2.11047 1.92641 2.14310 2.21360 2.07411 2.08809 2.12097 2.00439 2.12499 2.15378 0.58844 2.59478 -1.51788 -0.29245 1.84848 -2.33776 -0.65297 -2.65489 1.47661 0.45636 -1.63340 2.56279 3.00416 0.01644 -1.67735 0.43968 2.51782 1.27942 -2.88673 -0.80860 -0.01963 3.13392 -2.99460 0.15895 -0.00841 3.12578 0.01340 -3.14075 -0.00281 -3.13687 3.05311 0.95612 -1.12942 -1.26073 2.92546 0.83992 0.87601 -1.22098 2.97666 -0.83986 2.34857 -2.88642 0.30202 1.28713 -1.80762 -0.10061 1.97302 -2.13975 -2.21657 -0.14294 2.02748 1.87201 -2.33754 -0.16713 1.08913 -1.05711 -3.06929 3.12186 0.97562 -1.03656 -0.95765 -3.10388 1.16712 -3.11672 1.03492 -0.99424 -0.98228 -3.11384 1.14020 1.06629 -1.06526 -3.09442 -0.00946 -3.12623 3.08606 -0.03072 3.12238 -0.02100 0.02453 -3.11885 1.04999 -3.13828 -1.03934 -3.10803 -1.01312 1.08582 -1.06647 1.02844 3.12738 -3.10229 0.03048 0.01598 -3.13443 -0.00374 3.13789 3.13965 -0.00191 3.14099 0.00629 0.00826 -3.12645 3.13628 -0.01225 -0.00535 3.12931 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 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-0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00007 -0.00001 0.00006 0.00007 0.00001 0.00008 0.00009 0.00005 0.00003 0.00006 -0.00003 -0.00005 -0.00003 -0.00007 -0.00009 -0.00006 0.00007 0.00006 0.00010 0.00008 0.00002 0.00000 -0.00000 -0.00002 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00009 -0.00008 -0.00007 -0.00011 -0.00003 -0.00009 -0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00004 0.00003 -0.00003 -0.00005 0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00005 0.00009 0.00004 0.00001 0.00002 -0.00008 -0.00012 -0.00015 0.00009 0.00011 0.00010 -0.00011 -0.00010 -0.00009 -0.00004 -0.00008 -0.00010 -0.00004 -0.00008 -0.00007 0.00006 -0.00007 0.00007 0.00025 -0.00005 0.00020 0.00006 -0.00029 0.00001 0.00030 0.00024 0.00026 0.00032 0.00025 0.00027 0.00031 0.00025 0.00026 0.00007 0.00003 0.00012 0.00008 0.00010 0.00006 -0.00008 -0.00008 -0.00010 -0.00005 -0.00005 -0.00007 -0.00005 -0.00006 -0.00007 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 0.00003 0.00005 0.00005 -0.00012 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 0.00000 0.00001 0.00004 0.00005 -0.00002 -0.00000 -0.00006 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 3.33453 3.32945 2.66935 2.75358 2.67966 2.72457 2.57668 2.74765 2.54108 2.49526 2.50663 2.57575 2.90388 2.90975 2.91654 2.87569 2.06286 2.06693 2.05703 2.89058 2.07028 2.07351 2.05338 2.05813 2.64524 2.64157 2.89031 2.07206 2.06767 2.63091 2.62698 2.04369 2.06943 2.06727 2.06939 2.62408 2.04333 2.62341 2.04474 2.03678 2.03845 1.88044 1.85280 2.12385 1.91050 2.23673 1.79109 1.79219 1.83082 1.87989 1.96895 1.88621 1.93353 1.95810 1.80322 1.94860 1.84409 1.98580 1.94547 1.92827 1.82354 1.92091 1.87823 1.94476 1.97723 1.91570 1.98235 1.89944 1.87442 1.92085 1.91824 1.86433 1.95112 1.88670 1.90797 1.92112 1.88647 1.91027 2.16112 2.07585 2.04532 1.96044 1.90605 1.90190 1.91729 1.91242 1.86313 2.13323 2.02124 2.12848 2.13439 2.07075 2.07805 1.93520 1.94424 1.93972 1.88109 1.87905 1.88186 2.06995 2.10312 2.11008 2.06687 2.10584 2.11047 1.92640 2.14310 2.21361 2.07412 2.08809 2.12096 2.00440 2.12499 2.15378 0.58846 2.59482 -1.51780 -0.29241 1.84848 -2.33774 -0.65305 -2.65501 1.47646 0.45645 -1.63330 2.56289 3.00405 0.01633 -1.67745 0.43965 2.51774 1.27932 -2.88677 -0.80868 -0.01970 3.13399 -2.99467 0.15902 -0.00816 3.12573 0.01361 -3.14069 -0.00310 -3.13685 3.05341 0.95635 -1.12917 -1.26041 2.92571 0.84019 0.87632 -1.22074 2.97693 -0.83979 2.34860 -2.88630 0.30209 1.28723 -1.80756 -0.10069 1.97294 -2.13984 -2.21662 -0.14299 2.02742 1.87195 -2.33760 -0.16720 1.08918 -1.05705 -3.06923 3.12189 0.97567 -1.03652 -0.95761 -3.10384 1.16717 -3.11684 1.03479 -0.99436 -0.98242 -3.11398 1.14006 1.06615 -1.06541 -3.09456 -0.00945 -3.12622 3.08610 -0.03067 3.12236 -0.02101 0.02447 -3.11890 1.04995 -3.13833 -1.03939 -3.10807 -1.01316 1.08578 -1.06652 1.02839 3.12734 -3.10230 0.03049 0.01597 -3.13444 -0.00372 3.13792 3.13965 -0.00189 3.14099 0.00627 0.00825 -3.12648 3.13628 -0.01223 -0.00536 3.12931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001295 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.095198e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7646 1.7619 1.4126 1.4571 1.418 1.4418 1.3635 1.454 1.3447 1.3204 1.3265 1.363 1.5367 1.5398 1.5434 1.5218 1.0916 1.0938 1.0885 1.5296 1.0955 1.0973 1.0866 1.0891 1.3998 1.3979 1.5295 1.0965 1.0942 1.3922 1.3901 1.0815 1.0951 1.094 1.0951 1.3886 1.0813 1.3882 1.082 1.0778 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.7422 106.1588 121.6873 109.4628 128.1559 102.6227 102.6852 104.898 107.7083 112.8152 108.0713 110.785 112.1889 103.3169 111.6477 105.6576 113.7791 111.4666 110.4815 104.4818 110.0594 107.6136 111.4272 113.2866 109.7618 113.5795 108.8305 107.3961 110.0571 109.907 106.8182 111.7888 108.0989 109.3216 110.0712 108.0871 109.4519 123.8233 118.9375 117.1879 112.3249 109.2085 108.971 109.8523 109.5734 106.7496 122.2247 115.8082 121.953 122.2916 118.6445 119.0638 110.8782 111.3969 111.1379 107.7788 107.6615 107.8224 118.5994 120.5001 120.8985 118.4229 120.6558 120.9213 110.3751 122.7907 126.8302 118.8379 119.6385 121.5224 114.843 121.7531 123.4024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0512615449 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9146,.4447,2.3565;-1.0329,4.4738,-.6327;1.402,-1.8034,.3731;-.0257,-2.1147,-1.3301;-2.2696,-1.8144,.6028;-2.907,-.8099,1.269;-4.1692,-1.5417,-.4587;.0945,-1.4922,-.0617;2.2607,-1.8541,-.803;1.2581,-1.972,-1.9705;3.1645,-.633,-.8913;-.8922,-2.1737,.8992;-.1534,.0235,-.1712;4.1377,-.5059,.282;.1783,.9418,.8319;-.7944,.5236,-1.3083;5.0073,.7484,.1823;-.08,2.3034,.6991;-1.0732,1.8759,-1.4693;-3.0314,-2.2229,-.4272;-.7022,2.7521,-.4584;-4.0383,-.6913,.5984;2.8559,-2.7628,-.6943;1.2672,-1.0755,-2.597;1.4182,-2.8541,-2.5878;2.5403,.2646,-.9606;3.7225,-.7052,-1.8333;-.6793,-1.879,1.9232;-.7715,-3.2515,.7995;4.774,-1.398,.3212;3.5679,-.4837,1.2159;-1.0806,-.1683,-2.0886;4.3892,1.6523,.1763;5.6992,.8224,1.0264;5.6005,.7454,-.7381;.1922,2.9929,1.4862;-1.5678,2.2348,-2.3623;-2.7285,-3.0062,-1.1027;-4.7942,.0239,.8824; 0.2666311 0.2274321 0.1574638 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= 620 618 619 620 620 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 1.96D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 618 617 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 1.98271083e+00 -1.07678706e+00 -1.30573477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 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 -0.006281388 0.001126455 0.014095471 0.005811206 -0.013915004 -0.001589843 -0.006568869 0.002919739 0.014494279 0.009266560 0.010702413 -0.008567821 -0.009212894 0.008442816 -0.001066108 0.000061636 -0.011303660 0.014462055 0.012520624 0.001316774 -0.008450756 0.009811997 -0.003451639 0.006080875 -0.010041520 -0.000312029 -0.009131508 -0.008860698 -0.000883641 -0.010060355 -0.000318024 -0.002533799 -0.001482608 -0.005589365 0.004712568 0.005588266 0.000370459 -0.001059089 -0.001208735 -0.000714725 0.000926484 0.002036279 0.002128684 -0.001642092 -0.004846796 0.001123199 0.002079882 -0.004794654 -0.001364365 -0.002804224 0.000438925 -0.000244818 -0.004129328 0.003422310 0.002294778 0.000544331 -0.004783288 -0.007433585 0.011319813 -0.009105604 -0.003035328 0.006782282 0.001140361 0.016261646 -0.008742684 0.002884081 0.000819796 0.000329149 0.001065059 0.001314606 -0.000781058 0.001383921 0.000659144 0.001124317 0.000486495 0.001326132 0.000550567 0.000691884 -0.000843398 0.000514885 -0.001443969 -0.000737582 -0.001472657 -0.000623497 -0.001016885 -0.000560954 -0.002338403 -0.001060980 0.001449874 -0.000107428 0.001528675 0.000581951 0.000977217 -0.001000668 0.001666077 0.000594821 0.001983073 -0.001277213 -0.000179794 -0.001536363 -0.000590122 0.002007808 -0.001180759 0.000165106 -0.002166334 0.000039154 -0.000269409 0.000252286 0.000673859 -0.000878817 -0.000691363 -0.001267309 -0.000387342 0.000488476 0.000314293 -0.000260725 0.000047997 0.016261646 0.005226689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26503974464 -1817.26504229858 -0.000002553943 -1817.26504229980 -0.000000001220 -1817.26504232667 -0.000000026873 -1817.26504232791 -0.000000001238 -1817.26504232813 -0.000000000220 -1817.26504232790 0.000000000226 -1817.26504232827 -0.000000000370 -1817.26504232807 0.000000000199 -1817.26504233 9 1.811351660769e+03 -8.702157706364e+03 2.860660037224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT99017.800S Tue Sep 7 06:13:08 2021 Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.056607 0.409886 -0.017577 -0.129408 0.161739 -0.167365 -0.260691 -0.429375 0.606197 -0.415873 -0.464457 -0.734246 0.755599 -0.163268 -0.213332 -0.570568 -0.675666 -0.150758 -0.964588 -0.043256 0.526699 -0.092123 0.175637 0.196548 0.194372 0.181916 0.161064 0.240643 0.247684 0.146660 0.159099 0.195825 0.143645 0.148403 0.146066 0.199630 0.184885 0.193308 0.173654 -0.00000 -101.56423 -101.56131 -19.14938 -19.14425 -14.40926 -14.34842 -14.31726 -10.30430 -10.25525 -10.25158 -10.24406 -10.22771 -10.22606 -10.22574 -10.22206 -10.20667 -10.20067 -10.19408 -10.19350 -10.16083 -10.15723 -10.14991 -9.47880 -9.47637 -7.24332 -7.24095 -7.23373 -7.23331 -7.23130 -7.23065 -1.11086 -1.09036 -1.01157 -0.91983 -0.91461 -0.88199 -0.85811 -0.83818 -0.81313 -0.78005 -0.76049 -0.74694 -0.73164 -0.68395 -0.65008 -0.63759 -0.62974 -0.61900 -0.61041 -0.59448 -0.57501 -0.55600 -0.53501 -0.51763 -0.50702 -0.49234 -0.48527 -0.47726 -0.46911 -0.46256 -0.45313 -0.44538 -0.44356 -0.43463 -0.42429 -0.41637 -0.41508 -0.40959 -0.40559 -0.39011 -0.38594 -0.37706 -0.37360 -0.36527 -0.36103 -0.34553 -0.34028 -0.33374 -0.32846 -0.32282 -0.32149 -0.31939 -0.30745 -0.29875 -0.29314 -0.28373 -0.27485 -0.26876 -0.25752 -0.03963 -0.03635 -0.01448 -0.00919 0.00395 0.01128 0.01538 0.01797 0.02322 0.02703 0.03119 0.03312 0.03555 0.04055 0.04772 0.05004 0.05311 0.05793 0.06100 0.06335 0.06524 0.07137 0.07313 0.07482 0.08085 0.08193 0.08992 0.09160 0.09472 0.09979 0.10089 0.10466 0.10827 0.11223 0.11418 0.11819 0.12000 0.12298 0.12493 0.13004 0.13199 0.13444 0.13957 0.14603 0.14811 0.15173 0.15377 0.15710 0.16151 0.16306 0.16621 0.16954 0.17126 0.17456 0.17731 0.18070 0.18093 0.18368 0.18583 0.19310 0.19588 0.19853 0.20150 0.20216 0.20644 0.20963 0.21219 0.21511 0.21675 0.21991 0.22107 0.22220 0.22631 0.22853 0.23298 0.23421 0.23727 0.23864 0.24169 0.24443 0.24689 0.24778 0.25042 0.25436 0.25678 0.26192 0.26525 0.26978 0.27067 0.27241 0.27466 0.27804 0.28319 0.28668 0.28794 0.29071 0.29535 0.29683 0.30156 0.30617 0.30901 0.31120 0.31711 0.32252 0.32484 0.32990 0.33186 0.34051 0.34319 0.34467 0.35228 0.35721 0.36333 0.36882 0.37562 0.37961 0.38306 0.39135 0.39607 0.40708 0.40857 0.41341 0.41964 0.42753 0.43356 0.43457 0.44321 0.45013 0.45726 0.46168 0.46710 0.46804 0.47263 0.48030 0.48989 0.49648 0.50853 0.51486 0.52086 0.52840 0.53229 0.54138 0.55051 0.55952 0.57032 0.57489 0.58770 0.59632 0.59689 0.59973 0.60531 0.60705 0.61343 0.61776 0.62682 0.63624 0.64081 0.64922 0.65194 0.65864 0.66271 0.66738 0.67231 0.67390 0.67884 0.68107 0.68630 0.69294 0.69743 0.70216 0.71036 0.71111 0.71857 0.72031 0.72958 0.73008 0.73416 0.73773 0.74366 0.75029 0.76115 0.76989 0.77311 0.77666 0.78358 0.78776 0.80087 0.80355 0.80518 0.81043 0.81380 0.82593 0.83231 0.83920 0.85433 0.85925 0.86330 0.86886 0.88139 0.88549 0.89319 0.89902 0.90198 0.90790 0.91198 0.91369 0.92617 0.93206 0.93690 0.94581 0.95537 0.95820 0.97855 0.98125 0.98860 0.99915 1.00212 1.00537 1.01433 1.02019 1.02607 1.03250 1.04300 1.05161 1.07335 1.07841 1.08535 1.09520 1.10037 1.11075 1.12469 1.14020 1.15361 1.15917 1.16989 1.19259 1.20335 1.20964 1.21438 1.22283 1.22989 1.24588 1.25339 1.26347 1.27185 1.27833 1.28415 1.29585 1.30837 1.31816 1.33016 1.33388 1.34920 1.35872 1.36121 1.37581 1.39058 1.41349 1.42120 1.42700 1.45993 1.46713 1.48499 1.49533 1.50891 1.52041 1.53278 1.53748 1.54630 1.55008 1.55843 1.56334 1.57188 1.58183 1.59050 1.59430 1.60164 1.60891 1.61266 1.62082 1.62256 1.63167 1.63596 1.65477 1.66143 1.67354 1.68709 1.69100 1.69897 1.71223 1.71566 1.71663 1.72956 1.73473 1.73869 1.74685 1.75098 1.76100 1.77230 1.77734 1.78935 1.79589 1.80816 1.81371 1.81798 1.82733 1.83484 1.84824 1.85832 1.86615 1.88332 1.89420 1.89794 1.91249 1.91531 1.93859 1.94806 1.95174 1.95903 1.97433 1.98202 1.98679 1.99989 2.00911 2.01590 2.02601 2.03956 2.04568 2.06112 2.07161 2.08269 2.10135 2.12145 2.14087 2.14728 2.16097 2.18587 2.20390 2.22118 2.23623 2.23705 2.24005 2.25279 2.27469 2.27705 2.29011 2.30132 2.30452 2.31130 2.31799 2.33632 2.33831 2.36496 2.37648 2.38698 2.39279 2.39773 2.41085 2.41229 2.43992 2.45492 2.47082 2.47702 2.48231 2.52049 2.53012 2.53361 2.54284 2.56055 2.56116 2.57250 2.57979 2.58609 2.59630 2.60258 2.62101 2.62702 2.63103 2.64449 2.65517 2.66213 2.66374 2.68676 2.69458 2.69860 2.71107 2.73465 2.74234 2.74819 2.75289 2.76753 2.77338 2.78605 2.79510 2.80766 2.82111 2.82870 2.83960 2.84201 2.84954 2.85967 2.87478 2.87749 2.89666 2.90140 2.90784 2.91087 2.92768 2.93155 2.93909 2.95035 2.97368 2.97763 2.98367 2.98842 2.99828 3.03338 3.04930 3.08396 3.10197 3.11240 3.11815 3.13696 3.15563 3.16647 3.18491 3.20513 3.22514 3.23611 3.26440 3.27114 3.31287 3.33079 3.39246 3.42580 3.45013 3.50208 3.51010 3.54343 3.56406 3.58451 3.66564 3.67563 3.70307 3.77794 3.78728 3.80427 3.82039 3.82249 3.83921 3.85180 3.87238 3.88671 3.89830 3.94845 3.96762 4.02411 4.06067 4.08618 4.12578 4.14705 4.15789 4.17702 4.21977 4.25562 4.27974 4.29543 4.39654 4.46563 4.64353 4.80385 4.83201 5.08115 5.17907 5.21722 5.41682 5.43468 5.53552 5.55352 5.78678 9.77907 9.86744 23.52929 23.73670 23.83989 23.88364 23.89078 23.89459 23.92021 23.94605 23.95233 23.96164 23.97854 23.98986 24.05055 24.07273 24.15846 25.84615 26.08606 26.11421 26.34777 26.62037 26.89983 35.48161 35.53669 35.67571 49.97876 50.00067 215.77226 215.87635 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.036080 0.414057 -0.036786 -0.146845 0.167555 -0.188607 -0.272045 -0.357711 0.611141 -0.405035 -0.483863 -0.728014 0.744559 -0.144812 -0.309212 -0.600586 -0.686996 -0.140726 -1.001537 -0.035989 0.521372 -0.086695 0.177548 0.200702 0.199334 0.182147 0.162454 0.241019 0.248505 0.147494 0.158072 0.201430 0.144551 0.149411 0.147231 0.203016 0.188404 0.198052 0.181324 -0.00000 2.02921008e+00 -1.03049979e+00 -1.42469132e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1577 -2.6193 -3.6212 6.8247 -157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749 -10.5434 5.5101 5.0333 -7.5826 -7.1345 3.8749 108.0301 -69.5800 -23.8440 12.0515 19.6137 6.6169 17.0093 -6.3376 2.8387 19.1753 -5350.7480 -3624.1256 -1256.9431 -319.6817 -175.4138 13.3586 66.1610 24.1012 12.7553 -1475.1305 -1065.1771 -784.0570 6.4518 -19.2203 -43.5365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1817.2650423 1.722E-9 7.971E-6 -4.8547247,1.2477265,3.6069982,-7.7230267,5.7309004,-1.6661189 C01 [X(C15H17Cl2N3O2)] -2.2125397 0.5955923 -1.3997523 0.000002809 0.000000514 -0.000012344 -0.000003339 0.000009961 0.000005771 0.000002953 -0.000015624 -0.000011996 -0.000011877 -0.000009320 0.000000184 0.000023325 0.000006946 -0.000002016 0.000010874 0.000029616 0.000003016 -0.000011671 0.000023720 0.000022987 -0.000005534 0.000000837 -0.000001242 0.000005753 -0.000000552 0.000000860 0.000008934 -0.000002566 0.000002688 0.000000688 0.000009014 0.000002052 0.000002270 -0.000002797 -0.000003152 -0.000011950 0.000002558 -0.000000522 -0.000001404 -0.000001829 -0.000004553 -0.000007201 0.000003719 0.000005910 -0.000005414 -0.000004662 -0.000002415 0.000000056 -0.000000059 0.000004106 0.000000351 0.000001304 0.000003892 0.000000080 0.000000473 0.000003118 0.000009092 -0.000022490 -0.000011567 0.000004779 -0.000004819 0.000002169 -0.000026599 -0.000019453 -0.000026872 -0.000002532 0.000001050 -0.000001465 -0.000001334 -0.000005517 0.000000912 -0.000003237 -0.000005444 -0.000002157 0.000005381 -0.000000363 0.000004640 0.000002045 -0.000004621 0.000003135 0.000000823 0.000004555 0.000000799 0.000005924 0.000000539 -0.000001380 0.000001604 -0.000000714 0.000002127 0.000002713 0.000000959 0.000004436 -0.000001233 -0.000002173 -0.000003218 -0.000000951 0.000000568 0.000004019 0.000003640 0.000000857 0.000002420 0.000001232 -0.000001243 0.000005623 0.000000787 0.000003220 0.000003573 0.000000353 -0.000002049 0.000002548 -0.000002830 0.000001736 -0.000005348 0.000000641 0.000004148 -0.000000736 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8351,-.6657,2.3129;1.9086,-4.1347,-.753;-1.806,1.4583,.3709;-.4898,2.0961,-1.3311;1.7797,2.2512,.5889;2.6219,1.3956,1.2353;3.6863,2.409,-.4834;-.4652,1.4415,-.0735;-2.6638,1.3434,-.8013;-1.7178,1.6924,-1.9698;-3.286,-.0412,-.9082;.3594,2.3024,.896;.1005,.0159,-.2105;-4.2012,-.393,.2659;-.02,-.9684,.7774;.8258,-.3165,-1.3583;-4.783,-1.8025,.1469;.5226,-2.2408,.6198;1.3864,-1.575,-1.544;2.4294,2.8303,-.4362;1.2185,-2.5268,-.5474;3.7477,1.533,.559;-3.4388,2.1017,-.6747;-1.5392,.8252,-2.612;-2.0672,2.5299,-2.571;-2.4846,-.7832,-.9953;-3.853,-.0746,-1.847;.2217,1.9521,1.9153;.0102,3.3309,.8157;-5.0134,.3414,.3228;-3.6335,-.3082,1.1973;.9518,.4334,-2.1272;-3.9858,-2.553,.123;-5.4371,-2.0369,.9918;-5.3695,-1.9115,-.7714;.4098,-2.9855,1.3956;1.9401,-1.8048,-2.4447;1.9611,3.5416,-1.0969;4.6411,.9916,.8279; Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization propiconazole_RR CONF1 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8351,-.6657,2.3129;1.9086,-4.1347,-.753;-1.806,1.4583,.3709;-.4898,2.0961,-1.3311;1.7797,2.2512,.5889;2.6219,1.3956,1.2353;3.6863,2.409,-.4834;-.4652,1.4415,-.0735;-2.6638,1.3434,-.8013;-1.7178,1.6924,-1.9698;-3.286,-.0412,-.9082;.3594,2.3024,.896;.1005,.0159,-.2105;-4.2012,-.393,.2659;-.02,-.9684,.7774;.8258,-.3165,-1.3583;-4.783,-1.8025,.1469;.5226,-2.2408,.6198;1.3864,-1.575,-1.544;2.4294,2.8303,-.4362;1.2185,-2.5267,-.5474;3.7477,1.533,.559;-3.4388,2.1017,-.6747;-1.5392,.8252,-2.612;-2.0672,2.5299,-2.5709;-2.4846,-.7832,-.9953;-3.853,-.0746,-1.847;.2217,1.9521,1.9153;.0102,3.3309,.8157;-5.0134,.3414,.3228;-3.6335,-.3082,1.1973;.9518,.4334,-2.1272;-3.9858,-2.553,.123;-5.4371,-2.0369,.9918;-5.3695,-1.9115,-.7714;.4098,-2.9855,1.3956;1.9401,-1.8048,-2.4447;1.9611,3.5416,-1.0969;4.6411,.9916,.8279; Optimization propiconazole_RR CONF1 water 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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/propiconazole_RR/water/CONF1/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7646 1.7619 1.4126 1.4571 1.418 1.4418 1.3635 1.454 1.3447 1.3204 1.3265 1.363 1.5367 1.5398 1.5434 1.5218 1.0916 1.0938 1.0885 1.5296 1.0955 1.0973 1.0866 1.0891 1.3998 1.3979 1.5295 1.0965 1.0942 1.3922 1.3901 1.0815 1.0951 1.094 1.0951 1.3886 1.0813 1.3882 1.082 1.0778 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.7422 106.1588 121.6873 109.4628 128.1559 102.6227 102.6852 104.898 107.7083 112.8152 108.0713 110.785 112.1889 103.3169 111.6477 105.6576 113.7791 111.4666 110.4815 104.4818 110.0594 107.6136 111.4272 113.2866 109.7618 113.5795 108.8305 107.3961 110.0571 109.907 106.8182 111.7888 108.0989 109.3216 110.0712 108.0871 109.4519 123.8233 118.9375 117.1879 112.3249 109.2085 108.971 109.8523 109.5734 106.7496 122.2247 115.8082 121.953 122.2916 118.6445 119.0638 110.8782 111.3969 111.1379 107.7788 107.6615 107.8224 118.5994 120.5001 120.8985 118.4229 120.6558 120.9213 110.3751 122.7907 126.8302 118.8379 119.6385 121.5224 114.843 121.7531 123.4024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 33.7149 148.6697 -86.9684 -16.756 105.9099 -133.9438 -37.4126 -152.1142 84.6037 26.1475 -93.5871 146.8369 172.1258 0.9418 -96.1053 25.192 144.2604 73.3053 -165.3974 -46.3291 -1.1246 179.5607 -171.5778 9.1074 -0.482 179.0939 0.7679 -179.9518 -0.1611 -179.7291 174.9304 54.7815 -64.7111 -72.2346 167.6164 48.1238 50.1918 -69.9572 170.5502 -48.1206 134.5631 -165.3795 17.3042 73.7472 -103.5691 -5.7647 113.0457 -122.5984 -127.0001 -8.1897 116.1662 107.2581 -133.9314 -9.5756 62.4024 -60.5679 -175.8575 178.8693 55.8991 -59.3905 -54.8691 -177.8394 66.871 -178.5747 59.2964 -56.9655 -56.2807 -178.4096 65.3285 61.0938 -61.035 -177.297 -0.5418 -179.1199 176.8179 -1.7602 178.899 -1.2034 1.4053 -178.6971 60.1602 -179.8101 -59.5496 -178.0771 -58.0475 62.213 -61.1044 58.9253 179.1858 -177.7481 1.7466 0.9158 -179.5894 -0.2144 179.7877 179.8885 -0.1095 179.9657 0.3603 0.4731 -179.1324 179.6958 -0.7019 -0.3063 179.296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00232 0.00284 0.00402 0.00478 0.00502 0.00858 0.01162 0.01319 0.01656 0.01772 0.01885 0.02126 0.02380 0.02467 0.02533 0.02676 0.02998 0.03356 0.03633 0.03668 0.03738 0.03813 0.03892 0.04188 0.04261 0.04494 0.04540 0.04872 0.04994 0.05093 0.05251 0.05759 0.06209 0.06841 0.06995 0.07240 0.07293 0.08191 0.08791 0.09289 0.10048 0.10514 0.11061 0.11235 0.11353 0.11858 0.11904 0.11980 0.12148 0.12247 0.12311 0.13615 0.14178 0.14282 0.15220 0.15382 0.15732 0.17539 0.18096 0.18204 0.19338 0.20069 0.21260 0.21505 0.22272 0.22496 0.23380 0.23750 0.24320 0.25167 0.25323 0.25424 0.26291 0.27978 0.29027 0.29140 0.29427 0.30412 0.31425 0.32249 0.32314 0.32710 0.32795 0.32987 0.33213 0.33334 0.33591 0.33860 0.34076 0.34343 0.34685 0.35365 0.35407 0.36159 0.36348 0.36496 0.37116 0.37308 0.37643 0.38218 0.39233 0.39952 0.42001 0.43132 0.45425 0.46443 0.48943 0.50424 0.53273 0.55045 Angle between quadratic step and forces= 73.92 degrees. 1 2 0.00042667 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.33457 3.32949 2.66937 2.75360 2.67968 2.72460 2.57671 2.74766 2.54109 2.49528 2.50665 2.57577 2.90386 2.90977 2.91654 2.87571 2.06285 2.06693 2.05703 2.89059 2.07028 2.07351 2.05337 2.05814 2.64525 2.64157 2.89031 2.07207 2.06767 2.63091 2.62699 2.04369 2.06944 2.06728 2.06939 2.62408 2.04334 2.62341 2.04474 2.03678 2.03845 1.88046 1.85282 2.12384 1.91049 2.23674 1.79110 1.79219 1.83082 1.87987 1.96900 1.88620 1.93356 1.95807 1.80322 1.94862 1.84407 1.98582 1.94546 1.92827 1.82355 1.92090 1.87821 1.94477 1.97722 1.91570 1.98234 1.89945 1.87442 1.92086 1.91824 1.86433 1.95108 1.88668 1.90802 1.92110 1.88648 1.91030 2.16112 2.07585 2.04531 1.96044 1.90605 1.90190 1.91728 1.91242 1.86313 2.13322 2.02123 2.12848 2.13439 2.07074 2.07806 1.93519 1.94424 1.93972 1.88109 1.87905 1.88186 2.06995 2.10312 2.11008 2.06687 2.10584 2.11047 1.92641 2.14310 2.21360 2.07411 2.08809 2.12097 2.00439 2.12499 2.15378 0.58844 2.59478 -1.51788 -0.29245 1.84848 -2.33776 -0.65297 -2.65489 1.47661 0.45636 -1.63340 2.56279 3.00416 0.01644 -1.67735 0.43968 2.51782 1.27942 -2.88673 -0.80860 -0.01963 3.13392 -2.99460 0.15895 -0.00841 3.12578 0.01340 -3.14075 -0.00281 -3.13687 3.05311 0.95612 -1.12942 -1.26073 2.92546 0.83992 0.87601 -1.22098 2.97666 -0.83986 2.34857 -2.88642 0.30202 1.28713 -1.80762 -0.10061 1.97302 -2.13975 -2.21657 -0.14294 2.02748 1.87201 -2.33754 -0.16713 1.08913 -1.05711 -3.06929 3.12186 0.97562 -1.03656 -0.95765 -3.10388 1.16712 -3.11672 1.03492 -0.99424 -0.98228 -3.11384 1.14020 1.06629 -1.06526 -3.09442 -0.00946 -3.12623 3.08606 -0.03072 3.12238 -0.02100 0.02453 -3.11885 1.04999 -3.13828 -1.03934 -3.10803 -1.01312 1.08582 -1.06647 1.02844 3.12738 -3.10229 0.03048 0.01598 -3.13443 -0.00374 3.13789 3.13965 -0.00191 3.14099 0.00629 0.00826 -3.12645 3.13628 -0.01225 -0.00535 3.12931 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 -0.00000 -0.00001 0.00002 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 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00004 -0.00007 0.00001 -0.00002 0.00004 0.00001 -0.00007 0.00004 -0.00003 0.00001 0.00005 -0.00003 0.00002 0.00004 -0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00004 -0.00001 0.00025 0.00019 0.00023 -0.00017 -0.00022 -0.00026 0.00032 0.00036 0.00032 -0.00012 -0.00008 -0.00023 -0.00019 -0.00024 -0.00027 -0.00023 -0.00028 -0.00006 0.00006 -0.00002 0.00010 0.00020 -0.00005 0.00017 0.00004 -0.00024 0.00002 0.00037 0.00033 0.00034 0.00039 0.00035 0.00036 0.00040 0.00037 0.00037 0.00011 0.00010 0.00017 0.00016 0.00014 0.00013 -0.00035 -0.00036 -0.00038 -0.00025 -0.00026 -0.00028 -0.00030 -0.00031 -0.00033 0.00014 0.00020 0.00020 0.00008 0.00014 0.00014 0.00011 0.00017 0.00017 -0.00019 -0.00020 -0.00019 -0.00027 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 0.00008 0.00007 0.00009 0.00008 -0.00009 -0.00006 -0.00009 -0.00006 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00003 -0.00000 0.00002 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00004 -0.00007 0.00001 -0.00002 0.00004 0.00001 -0.00007 0.00004 -0.00003 0.00001 0.00005 -0.00003 0.00002 0.00004 -0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00004 -0.00001 0.00025 0.00019 0.00023 -0.00017 -0.00022 -0.00026 0.00032 0.00036 0.00032 -0.00012 -0.00008 -0.00023 -0.00019 -0.00024 -0.00027 -0.00023 -0.00028 -0.00006 0.00006 -0.00002 0.00010 0.00020 -0.00005 0.00017 0.00004 -0.00024 0.00002 0.00037 0.00033 0.00034 0.00039 0.00035 0.00036 0.00040 0.00037 0.00037 0.00011 0.00010 0.00017 0.00016 0.00014 0.00013 -0.00035 -0.00036 -0.00038 -0.00025 -0.00026 -0.00028 -0.00030 -0.00031 -0.00033 0.00014 0.00020 0.00020 0.00008 0.00014 0.00014 0.00011 0.00017 0.00017 -0.00019 -0.00020 -0.00019 -0.00027 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 0.00008 0.00007 0.00009 0.00008 -0.00009 -0.00006 -0.00009 -0.00006 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00003 -0.00000 0.00002 3.33451 3.32944 2.66935 2.75358 2.67966 2.72455 2.57667 2.74767 2.54108 2.49526 2.50661 2.57575 2.90388 2.90973 2.91652 2.87567 2.06286 2.06693 2.05703 2.89058 2.07029 2.07350 2.05338 2.05813 2.64524 2.64158 2.89030 2.07206 2.06768 2.63091 2.62698 2.04369 2.06943 2.06727 2.06939 2.62407 2.04333 2.62341 2.04474 2.03678 2.03845 1.88045 1.85277 2.12385 1.91049 2.23673 1.79110 1.79220 1.83081 1.87990 1.96893 1.88621 1.93355 1.95810 1.80323 1.94855 1.84411 1.98579 1.94547 1.92831 1.82352 1.92092 1.87825 1.94474 1.97723 1.91570 1.98235 1.89939 1.87446 1.92084 1.91825 1.86434 1.95112 1.88668 1.90798 1.92112 1.88649 1.91027 2.16111 2.07586 2.04532 1.96045 1.90606 1.90189 1.91729 1.91242 1.86312 2.13324 2.02123 2.12848 2.13439 2.07075 2.07805 1.93520 1.94424 1.93972 1.88109 1.87905 1.88186 2.06995 2.10312 2.11008 2.06687 2.10584 2.11047 1.92640 2.14309 2.21362 2.07412 2.08808 2.12097 2.00439 2.12499 2.15378 0.58837 2.59474 -1.51789 -0.29219 1.84867 -2.33754 -0.65314 -2.65511 1.47635 0.45668 -1.63305 2.56311 3.00404 0.01636 -1.67758 0.43950 2.51758 1.27915 -2.88696 -0.80888 -0.01969 3.13398 -2.99462 0.15906 -0.00821 3.12573 0.01358 -3.14071 -0.00305 -3.13685 3.05348 0.95645 -1.12908 -1.26035 2.92581 0.84028 0.87641 -1.22062 2.97703 -0.83975 2.34867 -2.88625 0.30218 1.28727 -1.80749 -0.10096 1.97266 -2.14012 -2.21682 -0.14319 2.02720 1.87171 -2.33785 -0.16745 1.08927 -1.05691 -3.06909 3.12194 0.97577 -1.03642 -0.95753 -3.10371 1.16729 -3.11690 1.03472 -0.99442 -0.98256 -3.11412 1.13992 1.06602 -1.06554 -3.09468 -0.00938 -3.12616 3.08614 -0.03064 3.12229 -0.02106 0.02443 -3.11892 1.04983 -3.13845 -1.03950 -3.10818 -1.01327 1.08567 -1.06663 1.02828 3.12722 -3.10231 0.03047 0.01598 -3.13443 -0.00370 3.13794 3.13966 -0.00189 3.14097 0.00624 0.00823 -3.12650 3.13629 -0.01222 -0.00535 3.12933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001775 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.396192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7646 1.7619 1.4126 1.4571 1.418 1.4418 1.3635 1.454 1.3447 1.3204 1.3265 1.363 1.5367 1.5398 1.5434 1.5218 1.0916 1.0938 1.0885 1.5296 1.0955 1.0973 1.0866 1.0891 1.3998 1.3979 1.5295 1.0965 1.0942 1.3922 1.3901 1.0815 1.0951 1.094 1.0951 1.3886 1.0813 1.3882 1.082 1.0778 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 107.7422 106.1588 121.6873 109.4628 128.1559 102.6227 102.6852 104.898 107.7083 112.8152 108.0713 110.785 112.1889 103.3169 111.6477 105.6576 113.7791 111.4666 110.4815 104.4818 110.0594 107.6136 111.4272 113.2866 109.7618 113.5795 108.8305 107.3961 110.0571 109.907 106.8182 111.7888 108.0989 109.3216 110.0712 108.0871 109.4519 123.8233 118.9375 117.1879 112.3249 109.2085 108.971 109.8523 109.5734 106.7496 122.2247 115.8082 121.953 122.2916 118.6445 119.0638 110.8782 111.3969 111.1379 107.7788 107.6615 107.8224 118.5994 120.5001 120.8985 118.4229 120.6558 120.9213 110.3751 122.7907 126.8302 118.8379 119.6385 121.5224 114.843 121.7531 123.4024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 33.7149 148.6697 -86.9684 -16.756 105.9099 -133.9438 -37.4126 -152.1142 84.6037 26.1475 -93.5871 146.8369 172.1258 0.9418 -96.1053 25.192 144.2604 73.3053 -165.3974 -46.3291 -1.1246 179.5607 -171.5778 9.1074 -0.482 179.0939 0.7679 -179.9518 -0.1611 -179.7291 174.9304 54.7815 -64.7111 -72.2346 167.6164 48.1238 50.1918 -69.9572 170.5502 -48.1206 134.5631 -165.3795 17.3042 73.7472 -103.5691 -5.7647 113.0457 -122.5984 -127.0001 -8.1897 116.1662 107.2581 -133.9314 -9.5756 62.4024 -60.5679 -175.8575 178.8693 55.8991 -59.3905 -54.8691 -177.8394 66.871 -178.5747 59.2964 -56.9655 -56.2807 -178.4096 65.3285 61.0938 -61.035 -177.297 -0.5418 -179.1199 176.8179 -1.7602 178.899 -1.2034 1.4053 -178.6971 60.1602 -179.8101 -59.5496 -178.0771 -58.0475 62.213 -61.1044 58.9253 179.1858 -177.7481 1.7466 0.9158 -179.5894 -0.2144 179.7877 179.8885 -0.1095 179.9657 0.3603 0.4731 -179.1324 179.6958 -0.7019 -0.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2212.9247015424 39 39 39 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 -0.0505089908 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381666 0.000000 3.037344 6.807646 0.000000 4.585411 6.701485 2.244129 0.000000 4.279965 6.526674 3.678732 2.976723 0.000000 4.166699 5.920011 4.511874 4.093848 1.363534 0.000000 6.141383 6.786276 5.639008 4.272696 2.193106 2.261366 0.000000 3.204997 6.098446 1.412569 1.418024 2.476713 3.353413 4.282437 0.000000 4.132706 7.135839 1.457144 2.360869 4.743567 5.664735 6.446727 2.317994 0.000000 4.967993 6.970440 2.353989 1.441799 4.369320 5.403049 5.650358 2.286383 1.543367 0.000000 4.095322 6.615507 2.464760 3.544829 5.758218 6.446816 7.402454 3.294156 1.521762 2.567438 0.000000 3.499197 6.823222 2.382679 2.392482 1.453998 2.460927 3.603065 1.536658 3.597317 3.591592 4.694311 0.000000 2.776235 4.559810 2.460300 2.435441 2.907773 3.217328 4.319651 1.539783 3.122934 3.035071 3.458032 2.553317 0.000000 3.949058 7.236642 3.029149 4.745636 6.547319 7.119943 8.403891 4.175885 2.553005 3.938857 1.529635 5.334969 4.347261 0.000000 1.764580 4.010922 3.040400 3.749410 3.693333 3.574649 5.170472 2.594207 3.850559 4.184420 3.790396 3.294934 1.399805 4.251463 0.000000 4.044513 4.014682 3.614733 2.748117 3.360716 3.589391 4.046779 2.531370 3.904227 3.298398 4.145470 3.486852 1.397859 5.283412 2.387794 0.000000 4.644236 7.143302 4.421084 5.984629 7.726352 8.139063 9.479596 5.405084 3.909893 5.107899 2.540968 6.622384 5.223274 1.529487 4.876330 5.994338 0.000000 2.681621 2.718932 4.378134 4.862089 4.664686 4.243710 5.731198 3.875010 5.001999 5.214927 4.655994 4.554542 2.441405 5.084720 1.392217 2.776240 5.344633 0.000000 4.542832 2.729586 4.801970 4.128210 4.398104 4.251460 4.720878 3.832714 5.047067 4.526923 4.958588 4.694936 2.441875 5.991148 2.781136 1.390143 6.400931 2.423056 0.000000 5.516930 6.991606 4.524555 3.140239 1.344687 2.211165 1.326463 3.230941 5.318302 4.565633 6.413498 2.517563 3.659926 7.405868 4.680020 3.650170 8.591884 5.519640 4.660576 0.000000 3.982702 1.761889 5.086390 4.990300 4.943165 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9.689531 8.384170 4.759774 9.353349 10.524736 10.545039 5.834703 5.081933 4.170079 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 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0.2666311 0.2274321 0.1574638 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= 602 RedAO= T EigKep= 1.96D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 618 616 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26504232833 -1817.26504233 1 1.811351660637e+03 -8.702157708811e+03 2.860660039802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12043 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.21D+02 6.29D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 3.46D+01 1.24D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.86D-01 4.06D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.56D-03 3.08D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.76D-06 2.13D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.12D-08 1.14D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.69D-11 3.50D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.08D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.286 -26.358 339.760 35.112 8.068 306.870 297.705 -29.889 356.135 45.339 9.195 336.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112838.800S Tue Sep 7 07:31:42 2021 -101.56423 -101.56131 -19.14938 -19.14425 -14.40926 -14.34842 -14.31726 -10.30430 -10.25525 -10.25158 -10.24406 -10.22771 -10.22606 -10.22574 -10.22206 -10.20667 -10.20067 -10.19408 -10.19350 -10.16083 -10.15723 -10.14991 -9.47880 -9.47637 -7.24332 -7.24095 -7.23373 -7.23331 -7.23130 -7.23065 -1.11086 -1.09036 -1.01157 -0.91983 -0.91461 -0.88199 -0.85811 -0.83818 -0.81313 -0.78005 -0.76049 -0.74694 -0.73164 -0.68395 -0.65008 -0.63759 -0.62974 -0.61900 -0.61041 -0.59448 -0.57501 -0.55600 -0.53501 -0.51763 -0.50702 -0.49234 -0.48527 -0.47726 -0.46911 -0.46256 -0.45313 -0.44538 -0.44356 -0.43463 -0.42429 -0.41637 -0.41508 -0.40959 -0.40559 -0.39011 -0.38594 -0.37706 -0.37360 -0.36527 -0.36103 -0.34553 -0.34028 -0.33374 -0.32846 -0.32282 -0.32149 -0.31939 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23.95233 23.96164 23.97854 23.98986 24.05055 24.07273 24.15846 25.84615 26.08606 26.11421 26.34777 26.62037 26.89983 35.48161 35.53669 35.67571 49.97876 50.00067 215.77226 215.87635 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.036080 0.414057 -0.036786 -0.146845 0.167556 -0.188607 -0.272045 -0.357711 0.611141 -0.405035 -0.483863 -0.728014 0.744559 -0.144812 -0.309212 -0.600586 -0.686996 -0.140726 -1.001537 -0.035989 0.521372 -0.086695 0.177547 0.200702 0.199334 0.182147 0.162454 0.241019 0.248505 0.147494 0.158072 0.201431 0.144551 0.149411 0.147231 0.203016 0.188404 0.198052 0.181324 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.036080 0.414057 -0.036786 -0.146845 0.167556 -0.188607 -0.272045 -0.357711 0.788688 -0.005000 -0.139262 -0.238490 0.744559 0.160755 -0.309212 -0.399155 -0.245803 0.062290 -0.813133 0.162062 0.521372 0.094629 -0.00000 2.02921051e+00 -1.03049966e+00 -1.42469107e+00 2.91286482e+02 -2.63582115e+01 3.39760192e+02 3.51119026e+01 8.06849779e+00 3.06869941e+02 -0.0021 0.0009 0.0014 7.7468 9.4193 11.1400 23.3478 30.4674 43.2013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2632 30.3832 43.1002 47.6461 69.3077 78.5541 92.2181 110.8001 133.7237 162.7321 169.2874 174.5413 188.9012 206.0010 231.5634 263.1991 281.8582 302.8285 340.0340 348.0673 367.2609 397.3179 403.2325 415.2938 463.9962 487.5559 517.7291 530.4049 566.3402 629.8152 663.7164 682.1867 687.6322 717.9034 727.7657 741.6660 764.1942 778.3480 813.9138 838.5993 856.7715 885.1174 885.4236 885.7789 896.5534 905.9260 915.0737 917.9315 981.3841 987.5494 1013.7976 1016.6083 1034.0433 1040.6566 1055.4203 1078.5410 1080.1845 1099.5861 1119.6491 1125.4213 1134.7446 1165.3566 1170.4093 1189.0689 1208.3396 1231.9906 1238.3454 1249.1434 1270.9745 1285.5469 1290.5030 1290.9655 1307.9283 1327.8719 1330.1397 1348.6095 1368.2481 1380.4944 1387.4073 1394.5463 1403.4135 1407.1227 1416.8279 1460.9453 1463.9829 1478.9506 1481.4897 1482.0861 1493.6488 1497.0095 1511.0780 1537.3862 1592.8224 1618.8035 3011.0202 3014.0706 3015.1863 3045.6495 3047.7667 3059.2998 3074.7842 3078.8811 3080.5297 3109.5539 3130.9560 3176.9609 3203.8958 3215.4374 3216.7843 3262.7664 3277.7697 5.7819 6.8328 5.4240 4.6768 5.7432 4.7017 3.2480 2.1417 4.1273 7.9603 5.8058 6.2562 2.6508 11.9394 3.7314 1.1919 6.9193 6.6531 5.7921 5.6537 4.7753 3.0559 10.0494 2.5582 3.2087 3.3006 4.4417 6.0814 4.8063 3.8959 3.8611 5.2059 4.1115 3.6501 4.5296 3.9153 1.3455 4.0832 7.8617 1.4513 2.5366 1.4999 1.5605 1.6374 1.8990 1.4293 6.8574 2.0886 1.9437 1.4392 5.4229 4.8883 5.0321 2.1583 2.8989 2.4420 2.9034 5.4271 2.5368 2.0568 2.0100 1.6368 1.9288 2.0169 3.4332 2.3029 1.9115 1.4971 1.2926 2.2108 1.4889 1.2944 6.0780 2.7268 1.1159 1.4610 1.2363 1.5145 2.0922 1.6807 1.2762 2.5163 1.5539 1.4991 1.0775 1.0549 2.0397 1.0400 2.3143 1.1083 1.0880 3.5675 7.6254 6.3998 1.0503 1.0458 1.0670 1.0932 1.0662 1.0993 1.0936 1.0999 1.1009 1.0617 1.1023 1.1062 1.0897 1.0936 1.0948 1.0954 1.0989 0.0018 0.0037 0.0059 0.0063 0.0163 0.0171 0.0163 0.0155 0.0435 0.1242 0.0980 0.1123 0.0557 0.2985 0.1179 0.0486 0.3239 0.3595 0.3946 0.4036 0.3795 0.2842 0.9627 0.2600 0.4070 0.4623 0.7015 1.0080 0.9083 0.9105 1.0021 1.4274 1.1454 1.1084 1.4135 1.2689 0.4630 1.4575 3.0685 0.6014 1.0971 0.6923 0.7208 0.7569 0.8993 0.6911 3.3831 1.0368 1.1029 0.8270 3.2838 2.9766 3.1701 1.3771 1.9025 1.6736 1.9960 3.8662 1.8737 1.5349 1.5249 1.3097 1.5568 1.6802 2.9534 2.0594 1.7271 1.3764 1.2303 2.1526 1.4610 1.2710 6.1260 2.8328 1.1633 1.5656 1.3637 1.7005 2.3728 1.9258 1.4809 2.9354 1.8378 1.8852 1.3606 1.3595 2.6376 1.3459 3.0420 1.4633 1.4637 4.9680 11.3985 9.8811 5.6101 5.5978 5.7154 5.9744 5.8350 6.0618 6.0915 6.1430 6.1553 6.0487 6.3667 6.5780 6.5907 6.6615 6.6748 6.8708 6.9558 0.1063 0.5922 1.4268 0.6898 0.5963 2.0494 0.1753 0.2330 3.9593 0.3838 1.4161 0.8623 0.6323 2.4585 5.1083 0.6494 2.3627 2.8416 1.1853 5.3635 6.3693 0.1278 8.2432 7.3605 13.1931 14.1095 46.1484 9.8548 6.4098 9.6856 41.9930 22.8148 19.4011 8.5781 7.4575 8.5904 17.3931 87.1458 84.3710 42.1087 52.5786 42.5551 3.8750 38.1431 22.8044 11.1134 6.6887 30.2440 53.9479 21.3381 85.2968 56.2469 90.9970 28.0116 20.8359 32.0706 15.1681 135.4069 89.9157 99.8754 6.3630 11.3223 8.1091 87.7851 214.3832 15.8208 108.6956 41.0634 8.0163 73.1631 10.7813 5.7505 7.0768 4.1957 2.0525 4.2555 2.4663 26.8248 21.9255 7.7401 5.8312 43.0472 4.2302 26.9062 4.6638 2.7573 8.7659 11.1403 120.1054 7.0455 10.5104 104.8586 57.7265 108.3215 27.9659 28.5106 79.9432 11.2745 55.8906 2.6139 11.0243 172.5623 113.1533 13.8906 39.8286 0.2197 0.1180 3.2366 0.5287 1.6068 5.5855 -0.06 -0.06 0.05 0.22 0.01 -0.03 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.02 -0.05 0.02 -0.02 -0.03 0.01 -0.02 0.03 -0.02 -0.03 -0.04 -0.01 -0.10 0.08 -0.04 -0.01 -0.04 0.01 -0.01 -0.02 0.02 -0.12 0.19 -0.04 -0.00 -0.04 0.03 0.04 -0.00 0.00 -0.23 0.27 -0.06 0.06 -0.03 0.02 0.10 0.01 -0.01 -0.01 -0.04 0.01 0.11 -0.00 -0.01 -0.02 -0.06 0.03 0.04 0.07 -0.02 -0.04 -0.08 -0.05 -0.02 -0.08 0.04 -0.15 0.04 -0.08 -0.09 0.09 -0.04 -0.01 -0.05 0.01 -0.00 -0.04 -0.00 -0.04 0.25 -0.02 -0.12 0.16 -0.05 0.03 0.01 -0.00 -0.31 0.21 -0.07 -0.24 0.34 -0.06 -0.23 0.31 -0.06 0.06 -0.03 0.02 0.14 0.03 -0.03 -0.01 -0.03 0.01 -0.02 -0.06 0.04 -0.06 -0.07 -0.02 -0.10 -0.08 -0.00 0.03 -0.06 -0.02 0.06 -0.06 -0.05 0.03 0.07 0.01 0.13 0.05 0.12 0.03 0.33 0.08 0.03 -0.06 -0.05 0.05 -0.03 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Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 325.08539999999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF1 water 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2212.9247015424 39 39 39 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 -0.0505089908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381666 0.000000 3.037344 6.807646 0.000000 4.585411 6.701485 2.244129 0.000000 4.279965 6.526674 3.678732 2.976723 0.000000 4.166699 5.920011 4.511874 4.093848 1.363534 0.000000 6.141383 6.786276 5.639008 4.272696 2.193106 2.261366 0.000000 3.204997 6.098446 1.412569 1.418024 2.476713 3.353413 4.282437 0.000000 4.132706 7.135839 1.457144 2.360869 4.743567 5.664735 6.446727 2.317994 0.000000 4.967993 6.970440 2.353989 1.441799 4.369320 5.403049 5.650358 2.286383 1.543367 0.000000 4.095322 6.615507 2.464760 3.544829 5.758218 6.446816 7.402454 3.294156 1.521762 2.567438 0.000000 3.499197 6.823222 2.382679 2.392482 1.453998 2.460927 3.603065 1.536658 3.597317 3.591592 4.694311 0.000000 2.776235 4.559810 2.460300 2.435441 2.907773 3.217328 4.319651 1.539783 3.122934 3.035071 3.458032 2.553317 0.000000 3.949058 7.236642 3.029149 4.745636 6.547319 7.119943 8.403891 4.175885 2.553005 3.938857 1.529635 5.334969 4.347261 0.000000 1.764580 4.010922 3.040400 3.749410 3.693333 3.574649 5.170472 2.594207 3.850559 4.184420 3.790396 3.294934 1.399805 4.251463 0.000000 4.044513 4.014682 3.614733 2.748117 3.360716 3.589391 4.046779 2.531370 3.904227 3.298398 4.145470 3.486852 1.397859 5.283412 2.387794 0.000000 4.644236 7.143302 4.421084 5.984629 7.726352 8.139063 9.479596 5.405084 3.909893 5.107899 2.540968 6.622384 5.223274 1.529487 4.876330 5.994338 0.000000 2.681621 2.718932 4.378134 4.862089 4.664686 4.243710 5.731198 3.875010 5.001999 5.214927 4.655994 4.554542 2.441405 5.084720 1.392217 2.776240 5.344633 0.000000 4.542832 2.729586 4.801970 4.128210 4.398104 4.251460 4.720878 3.832714 5.047067 4.526923 4.958588 4.694936 2.441875 5.991148 2.781136 1.390143 6.400931 2.423056 0.000000 5.516930 6.991606 4.524555 3.140239 1.344687 2.211165 1.326463 3.230941 5.318302 4.565633 6.413498 2.517563 3.659926 7.405868 4.680020 3.650170 8.591884 5.519640 4.660576 0.000000 3.982702 1.761889 5.086390 4.990300 4.943165 4.531253 5.518713 4.336602 5.487712 5.333478 5.157313 5.112948 2.797969 5.881076 2.391088 2.386810 6.084708 1.388603 1.388247 5.493282 0.000000 5.377040 6.101339 5.557329 4.673939 2.095166 1.320446 1.363036 4.261114 6.556960 6.024217 7.355456 3.490822 4.024375 8.184141 4.527744 3.953984 9.168818 4.964468 4.433685 2.100341 4.909419 0.000000 4.833587 8.215513 2.042909 3.021256 5.371406 6.393673 7.134309 3.104777 1.091615 2.192422 2.160993 4.115136 4.134323 2.772988 4.818973 4.949950 4.210081 6.018830 6.128322 5.918058 6.567273 7.313789 0.000000 5.193552 6.320174 3.060972 2.087324 4.826353 5.695718 5.860445 2.824340 2.193560 1.093772 2.589396 4.253570 3.018384 4.105182 4.124685 2.910073 5.003895 4.908777 3.932016 4.950083 4.806560 6.205403 2.998491 0.000000 5.965056 7.970538 3.141814 2.052684 4.986017 6.145019 6.121654 3.160393 2.212513 1.088536 3.295615 4.237925 4.073153 4.598397 5.257444 4.235796 5.790745 6.296643 5.461864 4.986576 6.360821 6.678545 2.379195 1.785039 0.000000 3.698483 5.531058 2.711356 3.518875 5.468216 5.983227 6.966513 3.142709 2.142941 2.768782 1.095545 4.602892 2.817317 2.165513 3.041550 3.362795 2.761561 3.711729 3.989086 6.125083 4.117475 6.828032 3.055430 2.468691 3.692348 0.000000 5.173116 7.132881 3.385106 4.035976 6.562724 7.320207 8.054067 4.113422 2.125597 2.774248 1.097253 5.560427 4.279724 2.164883 4.730507 4.710441 2.797576 5.470237 5.458395 7.063702 5.781142 8.132824 2.506336 2.597793 3.239850 1.760625 0.000000 2.850936 6.856782 2.596215 3.326631 2.067953 2.556025 4.238656 2.165196 4.009584 4.350025 4.924305 1.086598 2.877929 5.270869 3.143691 4.028397 6.501592 4.398797 5.075779 3.342892 5.207550 3.801052 4.486646 4.986671 5.069450 4.824670 5.904645 0.000000 4.350782 7.861332 2.646288 2.526565 2.085237 3.277548 4.006347 2.141654 3.703402 3.664582 5.020714 1.089119 3.471334 5.648539 4.299619 4.323750 7.055069 5.598651 5.615107 2.769501 6.134318 4.155358 3.953254 4.519709 4.052937 5.140958 5.797506 1.776254 0.000000 4.736283 8.313128 3.396656 5.126170 7.061427 7.761518 8.978252 4.696036 2.790740 4.235820 2.155393 5.748135 5.151885 1.096490 5.182262 6.111867 2.163487 6.115859 6.936475 7.884461 6.915175 8.844864 2.563736 4.573526 4.673710 3.065421 2.495507 5.704028 5.866542 0.000000 3.033613 7.011519 2.672695 4.696452 6.018538 6.483333 7.986651 3.835875 2.768181 4.207471 2.150619 4.780075 4.003658 1.094163 3.697164 5.139661 2.158199 4.619715 5.858193 7.019689 5.613130 7.634026 3.057768 4.492385 4.970726 2.520545 3.061135 4.526173 5.163809 1.758120 0.000000 4.910807 4.865384 3.859598 2.340173 3.371475 3.875735 3.752671 2.691084 3.957135 2.955767 4.435111 3.603349 2.138453 5.741397 3.368478 1.081474 6.561945 3.857691 2.136057 3.284420 3.365950 4.030106 4.916376 2.567805 3.702221 3.817131 4.839698 4.379698 4.235878 6.449405 5.712047 0.000000 4.275980 6.165552 4.572108 5.995954 7.519214 7.777553 9.157007 5.328135 4.217184 5.248589 2.803988 6.561547 4.838238 2.175410 4.320463 5.508886 1.095098 4.546470 5.709300 8.393265 5.247348 8.757411 4.754147 4.987886 6.064250 2.576176 3.168806 6.419591 7.146226 3.077940 2.513480 6.193772 0.000000 4.980333 7.836218 5.078161 6.852346 8.404341 8.762954 10.255709 6.160674 4.725846 6.042576 3.495762 7.241487 6.027025 2.181036 5.525633 6.907040 1.093955 5.974876 7.294138 9.360049 6.848823 9.863686 4.888613 6.031042 6.701202 3.773329 3.797256 6.984768 7.649712 2.506720 2.506792 7.526621 1.768494 0.000000 5.623599 7.610150 5.035794 6.339236 8.383852 8.878374 10.037768 5.981722 4.232750 5.268719 2.803162 7.304636 5.826668 2.178648 5.648415 6.424163 1.095076 6.063080 6.808233 9.133371 6.620404 9.836508 4.454476 5.054574 5.819789 3.105749 2.613616 7.307981 7.677411 2.529782 3.075756 6.877199 1.768078 1.768967 0.000000 2.787991 2.860713 5.070264 5.836712 5.472722 4.910516 6.585362 4.745754 5.745750 6.142902 5.256891 5.311727 3.418168 5.409148 2.153030 3.857500 5.470234 1.081286 3.403559 6.423191 2.153943 5.679608 6.706560 5.863532 7.231103 4.352529 6.095827 4.968460 6.355566 6.452173 4.853401 4.938937 4.596511 5.937162 6.264942 0.000000 5.624450 2.879438 5.710436 4.728811 5.067536 4.924431 4.965161 4.684738 5.814498 5.082952 5.725650 5.525279 3.419245 6.859750 3.863137 2.153411 7.205291 3.404473 1.082029 5.075196 2.154479 4.840544 6.879447 4.364714 5.904592 4.766841 6.075430 6.006466 6.382045 7.785669 6.824154 2.467252 6.501505 8.141716 7.499425 4.299257 0.000000 6.094831 7.684184 4.548094 2.855004 2.130657 3.237408 2.152958 3.368222 5.129238 4.208971 6.356400 2.841227 4.083849 7.437228 5.270503 4.030154 8.694208 6.200977 5.168110 1.077816 6.138246 3.157263 5.604549 4.682532 4.407193 6.203089 6.887870 3.824338 2.740114 7.803845 7.168212 3.426503 8.602226 9.498232 9.142188 7.156949 5.513745 0.000000 5.911111 6.020406 6.480083 5.675149 3.135509 2.099130 2.154140 5.204778 7.492679 6.982369 8.180417 4.478347 4.758951 8.967706 5.056752 4.587739 9.853131 5.239627 4.775619 3.141739 5.097546 1.078701 8.293113 7.075080 7.675916 7.566387 8.968908 4.651495 5.188208 9.689531 8.384170 4.759774 9.353349 10.524736 10.545039 5.834703 5.081933 4.170079 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9146,.4447,2.3565;-1.0329,4.4738,-.6327;1.402,-1.8034,.3731;-.0257,-2.1147,-1.3301;-2.2696,-1.8144,.6028;-2.907,-.8099,1.269;-4.1692,-1.5417,-.4587;.0945,-1.4922,-.0617;2.2607,-1.8541,-.803;1.2581,-1.972,-1.9705;3.1645,-.633,-.8913;-.8922,-2.1737,.8992;-.1534,.0235,-.1712;4.1377,-.5059,.282;.1783,.9418,.8319;-.7944,.5236,-1.3083;5.0073,.7484,.1823;-.08,2.3034,.6991;-1.0732,1.8759,-1.4693;-3.0314,-2.2229,-.4272;-.7022,2.7521,-.4584;-4.0383,-.6913,.5984;2.8559,-2.7628,-.6943;1.2672,-1.0755,-2.597;1.4182,-2.8541,-2.5878;2.5403,.2646,-.9606;3.7225,-.7052,-1.8333;-.6793,-1.879,1.9232;-.7715,-3.2515,.7995;4.774,-1.398,.3212;3.5679,-.4837,1.2159;-1.0806,-.1683,-2.0886;4.3892,1.6523,.1763;5.6992,.8224,1.0264;5.6005,.7454,-.7381;.1922,2.9929,1.4862;-1.5678,2.2348,-2.3623;-2.7285,-3.0062,-1.1027;-4.7942,.0239,.8824; 0.2666311 0.2274321 0.1574638 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= 602 RedAO= T EigKep= 1.96D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26504232821 -1817.26504233 1 1.811351661255e+03 -8.702157708888e+03 2.860660039261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1161.300S Tue Sep 7 07:32:36 2021 -101.56423 -101.56131 -19.14938 -19.14425 -14.40926 -14.34842 -14.31726 -10.30430 -10.25525 -10.25158 -10.24406 -10.22771 -10.22606 -10.22574 -10.22206 -10.20667 -10.20067 -10.19408 -10.19350 -10.16083 -10.15723 -10.14991 -9.47880 -9.47637 -7.24332 -7.24095 -7.23373 -7.23331 -7.23130 -7.23065 -1.11086 -1.09036 -1.01157 -0.91983 -0.91461 -0.88199 -0.85811 -0.83818 -0.81313 -0.78005 -0.76049 -0.74694 -0.73164 -0.68395 -0.65008 -0.63759 -0.62974 -0.61900 -0.61041 -0.59448 -0.57501 -0.55600 -0.53501 -0.51763 -0.50702 -0.49234 -0.48527 -0.47726 -0.46911 -0.46256 -0.45313 -0.44538 -0.44356 -0.43463 -0.42429 -0.41637 -0.41508 -0.40959 -0.40559 -0.39011 -0.38594 -0.37706 -0.37360 -0.36527 -0.36103 -0.34553 -0.34028 -0.33374 -0.32846 -0.32282 -0.32149 -0.31939 -0.30745 -0.29875 -0.29314 -0.28373 -0.27485 -0.26876 -0.25752 -0.03963 -0.03635 -0.01448 -0.00919 0.00395 0.01128 0.01538 0.01797 0.02322 0.02703 0.03119 0.03312 0.03555 0.04055 0.04772 0.05004 0.05311 0.05793 0.06100 0.06335 0.06524 0.07137 0.07313 0.07482 0.08085 0.08193 0.08992 0.09160 0.09472 0.09979 0.10089 0.10466 0.10827 0.11223 0.11418 0.11819 0.12000 0.12298 0.12493 0.13004 0.13199 0.13444 0.13957 0.14603 0.14811 0.15173 0.15377 0.15710 0.16151 0.16306 0.16621 0.16954 0.17126 0.17456 0.17731 0.18070 0.18093 0.18368 0.18583 0.19310 0.19588 0.19853 0.20150 0.20216 0.20644 0.20963 0.21219 0.21511 0.21675 0.21991 0.22107 0.22220 0.22631 0.22853 0.23298 0.23421 0.23727 0.23864 0.24169 0.24443 0.24689 0.24778 0.25042 0.25436 0.25678 0.26192 0.26525 0.26978 0.27067 0.27241 0.27466 0.27804 0.28319 0.28668 0.28794 0.29071 0.29535 0.29683 0.30156 0.30617 0.30901 0.31120 0.31711 0.32252 0.32484 0.32990 0.33186 0.34051 0.34319 0.34467 0.35228 0.35721 0.36333 0.36882 0.37562 0.37961 0.38306 0.39135 0.39607 0.40708 0.40857 0.41341 0.41964 0.42753 0.43356 0.43457 0.44321 0.45013 0.45726 0.46168 0.46710 0.46804 0.47263 0.48030 0.48989 0.49648 0.50853 0.51486 0.52086 0.52840 0.53229 0.54138 0.55051 0.55952 0.57032 0.57489 0.58770 0.59632 0.59689 0.59973 0.60531 0.60705 0.61343 0.61776 0.62682 0.63624 0.64081 0.64922 0.65194 0.65864 0.66271 0.66738 0.67231 0.67390 0.67884 0.68107 0.68630 0.69294 0.69743 0.70216 0.71036 0.71111 0.71857 0.72031 0.72958 0.73008 0.73416 0.73773 0.74366 0.75029 0.76115 0.76989 0.77311 0.77666 0.78358 0.78776 0.80087 0.80355 0.80518 0.81043 0.81380 0.82593 0.83231 0.83920 0.85433 0.85925 0.86330 0.86886 0.88139 0.88549 0.89319 0.89902 0.90198 0.90790 0.91198 0.91369 0.92617 0.93206 0.93690 0.94581 0.95537 0.95820 0.97855 0.98125 0.98860 0.99915 1.00212 1.00537 1.01433 1.02019 1.02607 1.03250 1.04300 1.05161 1.07335 1.07841 1.08535 1.09520 1.10037 1.11075 1.12469 1.14020 1.15361 1.15917 1.16989 1.19259 1.20335 1.20964 1.21438 1.22283 1.22989 1.24588 1.25339 1.26347 1.27185 1.27833 1.28415 1.29585 1.30837 1.31816 1.33016 1.33388 1.34920 1.35872 1.36121 1.37581 1.39058 1.41349 1.42120 1.42700 1.45993 1.46713 1.48499 1.49533 1.50891 1.52041 1.53278 1.53748 1.54630 1.55008 1.55843 1.56334 1.57188 1.58183 1.59050 1.59430 1.60164 1.60891 1.61266 1.62082 1.62256 1.63167 1.63596 1.65477 1.66143 1.67354 1.68709 1.69100 1.69897 1.71223 1.71566 1.71663 1.72956 1.73473 1.73869 1.74685 1.75098 1.76100 1.77230 1.77734 1.78935 1.79589 1.80816 1.81371 1.81798 1.82733 1.83484 1.84824 1.85832 1.86615 1.88332 1.89420 1.89794 1.91249 1.91531 1.93859 1.94806 1.95174 1.95903 1.97433 1.98202 1.98679 1.99989 2.00911 2.01590 2.02601 2.03956 2.04568 2.06112 2.07161 2.08269 2.10135 2.12145 2.14087 2.14728 2.16097 2.18587 2.20390 2.22118 2.23623 2.23705 2.24005 2.25279 2.27469 2.27705 2.29011 2.30132 2.30452 2.31130 2.31799 2.33632 2.33831 2.36496 2.37648 2.38698 2.39279 2.39773 2.41085 2.41229 2.43992 2.45492 2.47082 2.47702 2.48231 2.52049 2.53012 2.53361 2.54284 2.56055 2.56116 2.57250 2.57979 2.58609 2.59630 2.60258 2.62101 2.62702 2.63103 2.64449 2.65517 2.66213 2.66374 2.68676 2.69458 2.69860 2.71107 2.73465 2.74234 2.74819 2.75289 2.76753 2.77338 2.78605 2.79510 2.80766 2.82111 2.82870 2.83960 2.84201 2.84954 2.85967 2.87478 2.87749 2.89666 2.90140 2.90784 2.91087 2.92768 2.93155 2.93909 2.95035 2.97368 2.97763 2.98367 2.98842 2.99828 3.03338 3.04930 3.08396 3.10197 3.11240 3.11815 3.13696 3.15563 3.16647 3.18491 3.20513 3.22514 3.23611 3.26440 3.27114 3.31287 3.33079 3.39246 3.42580 3.45013 3.50208 3.51010 3.54343 3.56406 3.58451 3.66564 3.67563 3.70307 3.77794 3.78728 3.80427 3.82039 3.82249 3.83921 3.85180 3.87238 3.88671 3.89830 3.94845 3.96762 4.02411 4.06067 4.08618 4.12578 4.14705 4.15789 4.17702 4.21977 4.25562 4.27974 4.29543 4.39654 4.46563 4.64353 4.80385 4.83201 5.08115 5.17907 5.21722 5.41682 5.43468 5.53552 5.55352 5.78678 9.77907 9.86744 23.52929 23.73670 23.83989 23.88364 23.89078 23.89459 23.92021 23.94605 23.95233 23.96164 23.97854 23.98986 24.05055 24.07273 24.15846 25.84615 26.08606 26.11421 26.34777 26.62037 26.89983 35.48161 35.53669 35.67571 49.97876 50.00067 215.77226 215.87635 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.036079 0.414057 -0.036786 -0.146845 0.167555 -0.188607 -0.272045 -0.357711 0.611141 -0.405035 -0.483863 -0.728014 0.744559 -0.144812 -0.309212 -0.600586 -0.686996 -0.140725 -1.001537 -0.035989 0.521372 -0.086695 0.177548 0.200702 0.199334 0.182147 0.162454 0.241019 0.248505 0.147494 0.158072 0.201430 0.144551 0.149411 0.147231 0.203016 0.188404 0.198052 0.181324 -0.00000 5.1577 -2.6193 -3.6212 6.8247 -157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749 -10.5434 5.5101 5.0333 -7.5826 -7.1345 3.8749 108.0300 -69.5800 -23.8440 12.0515 19.6137 6.6169 17.0093 -6.3376 2.8387 19.1753 -5350.7478 -3624.1256 -1256.9431 -319.6817 -175.4138 13.3586 66.1610 24.1012 12.7553 -1475.1305 -1065.1771 -784.0570 6.4518 -19.2203 -43.5365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 PAULAPLA 2021-09-07T00:00:00.000 0 Wavefunction propiconazole_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2650423 RMSD=2.710e-09 Dipole=-2.2125394,0.5955925,-1.3997526 Quadrupole=-4.8547205,1.2477251,3.6069954,-7.723024,5.7308987,-1.6661204 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8351429348 -0.665726341 2.3128844423 0 1.9086482652 -4.1347306364 -0.7530490719 0 -1.8059670532 1.4583384926 0.3708993081 0 -0.4897615362 2.0961070362 -1.3311493836 0 1.7796895393 2.2512022345 0.588855459 0 2.6218925851 1.3955884979 1.2352631856 0 3.6862791882 2.4090339824 -0.483394393 0 -0.4652362214 1.4414642207 -0.0735191137 0 -2.6638166857 1.3434464331 -0.8013469234 0 -1.7177682676 1.692425282 -1.9697601126 0 -3.2859643153 -0.0412139738 -0.9081596485 0 0.3594295073 2.3024158227 0.8960194703 0 0.1004766445 0.015933416 -0.2104934146 0 -4.2012111269 -0.3930172509 0.2658682402 0 -0.0200434797 -0.9684433441 0.7773983282 0 0.8257901996 -0.3165124722 -1.3582778464 0 -4.7829633065 -1.8025393858 0.1469442702 0 0.5226421454 -2.240809733 0.6197735711 0 1.3863903655 -1.5749800206 -1.5439753431 0 2.4293575883 2.8302561294 -0.4362357942 0 1.2184599507 -2.5267500937 -0.5473994936 0 3.7476757279 1.5329688232 0.5590105412 0 -3.4388382439 2.1016873691 -0.6747166285 0 -1.5391925311 0.8252455999 -2.6119804908 0 -2.0671669755 2.5299223168 -2.5709502637 0 -2.4846302398 -0.7831622296 -0.9953143486 0 -3.8529811936 -0.0745603551 -1.8469594731 0 0.2216660011 1.9520855711 1.9153255052 0 0.0102204162 3.3308992969 0.8156702196 0 -5.0133800859 0.3414406323 0.3228266379 0 -3.633452273 -0.3081805774 1.1973430289 0 0.9518154761 0.4334247067 -2.1272363191 0 -3.9858142604 -2.5530210042 0.1230456215 0 -5.4371499284 -2.0368947787 0.9918435356 0 -5.3694871561 -1.9114919874 -0.7713755102 0 0.4098155148 -2.9855290963 1.3955592146 0 1.9400866568 -1.8048441924 -2.4447361287 0 1.961111735 3.5415779776 -1.0968835402 0 4.6411083276 0.9916203387 0.82792537 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8351,-.6657,2.3129;1.9086,-4.1347,-.753;-1.806,1.4583,.3709;-.4898,2.0961,-1.3311;1.7797,2.2512,.5889;2.6219,1.3956,1.2353;3.6863,2.409,-.4834;-.4652,1.4415,-.0735;-2.6638,1.3434,-.8013;-1.7178,1.6924,-1.9698;-3.286,-.0412,-.9082;.3594,2.3024,.896;.1005,.0159,-.2105;-4.2012,-.393,.2659;-.02,-.9684,.7774;.8258,-.3165,-1.3583;-4.783,-1.8025,.1469;.5226,-2.2408,.6198;1.3864,-1.575,-1.544;2.4294,2.8303,-.4362;1.2185,-2.5267,-.5474;3.7477,1.533,.559;-3.4388,2.1017,-.6747;-1.5392,.8252,-2.612;-2.0672,2.5299,-2.5709;-2.4846,-.7832,-.9953;-3.853,-.0746,-1.847;.2217,1.9521,1.9153;.0102,3.3309,.8157;-5.0134,.3414,.3228;-3.6335,-.3082,1.1973;.9518,.4334,-2.1272;-3.9858,-2.553,.123;-5.4371,-2.0369,.9918;-5.3695,-1.9115,-.7714;.4098,-2.9855,1.3956;1.9401,-1.8048,-2.4447;1.9611,3.5416,-1.0969;4.6411,.9916,.8279; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 propiconazole_RR CONF1 water 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2212.9247015424 39 39 39 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 -0.0505089908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381666 0.000000 3.037344 6.807646 0.000000 4.585411 6.701485 2.244129 0.000000 4.279965 6.526674 3.678732 2.976723 0.000000 4.166699 5.920011 4.511874 4.093848 1.363534 0.000000 6.141383 6.786276 5.639008 4.272696 2.193106 2.261366 0.000000 3.204997 6.098446 1.412569 1.418024 2.476713 3.353413 4.282437 0.000000 4.132706 7.135839 1.457144 2.360869 4.743567 5.664735 6.446727 2.317994 0.000000 4.967993 6.970440 2.353989 1.441799 4.369320 5.403049 5.650358 2.286383 1.543367 0.000000 4.095322 6.615507 2.464760 3.544829 5.758218 6.446816 7.402454 3.294156 1.521762 2.567438 0.000000 3.499197 6.823222 2.382679 2.392482 1.453998 2.460927 3.603065 1.536658 3.597317 3.591592 4.694311 0.000000 2.776235 4.559810 2.460300 2.435441 2.907773 3.217328 4.319651 1.539783 3.122934 3.035071 3.458032 2.553317 0.000000 3.949058 7.236642 3.029149 4.745636 6.547319 7.119943 8.403891 4.175885 2.553005 3.938857 1.529635 5.334969 4.347261 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4.531253 5.518713 4.336602 5.487712 5.333478 5.157313 5.112948 2.797969 5.881076 2.391088 2.386810 6.084708 1.388603 1.388247 5.493282 0.000000 5.377040 6.101339 5.557329 4.673939 2.095166 1.320446 1.363036 4.261114 6.556960 6.024217 7.355456 3.490822 4.024375 8.184141 4.527744 3.953984 9.168818 4.964468 4.433685 2.100341 4.909419 0.000000 4.833587 8.215513 2.042909 3.021256 5.371406 6.393673 7.134309 3.104777 1.091615 2.192422 2.160993 4.115136 4.134323 2.772988 4.818973 4.949950 4.210081 6.018830 6.128322 5.918058 6.567273 7.313789 0.000000 5.193552 6.320174 3.060972 2.087324 4.826353 5.695718 5.860445 2.824340 2.193560 1.093772 2.589396 4.253570 3.018384 4.105182 4.124685 2.910073 5.003895 4.908777 3.932016 4.950083 4.806560 6.205403 2.998491 0.000000 5.965056 7.970538 3.141814 2.052684 4.986017 6.145019 6.121654 3.160393 2.212513 1.088536 3.295615 4.237925 4.073153 4.598397 5.257444 4.235796 5.790745 6.296643 5.461864 4.986576 6.360821 6.678545 2.379195 1.785039 0.000000 3.698483 5.531058 2.711356 3.518875 5.468216 5.983227 6.966513 3.142709 2.142941 2.768782 1.095545 4.602892 2.817317 2.165513 3.041550 3.362795 2.761561 3.711729 3.989086 6.125083 4.117475 6.828032 3.055430 2.468691 3.692348 0.000000 5.173116 7.132881 3.385106 4.035976 6.562724 7.320207 8.054067 4.113422 2.125597 2.774248 1.097253 5.560427 4.279724 2.164883 4.730507 4.710441 2.797576 5.470237 5.458395 7.063702 5.781142 8.132824 2.506336 2.597793 3.239850 1.760625 0.000000 2.850936 6.856782 2.596215 3.326631 2.067953 2.556025 4.238656 2.165196 4.009584 4.350025 4.924305 1.086598 2.877929 5.270869 3.143691 4.028397 6.501592 4.398797 5.075779 3.342892 5.207550 3.801052 4.486646 4.986671 5.069450 4.824670 5.904645 0.000000 4.350782 7.861332 2.646288 2.526565 2.085237 3.277548 4.006347 2.141654 3.703402 3.664582 5.020714 1.089119 3.471334 5.648539 4.299619 4.323750 7.055069 5.598651 5.615107 2.769501 6.134318 4.155358 3.953254 4.519709 4.052937 5.140958 5.797506 1.776254 0.000000 4.736283 8.313128 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9.689531 8.384170 4.759774 9.353349 10.524736 10.545039 5.834703 5.081933 4.170079 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9146,.4447,2.3565;-1.0329,4.4738,-.6327;1.402,-1.8034,.3731;-.0257,-2.1147,-1.3301;-2.2696,-1.8144,.6028;-2.907,-.8099,1.269;-4.1692,-1.5417,-.4587;.0945,-1.4922,-.0617;2.2607,-1.8541,-.803;1.2581,-1.972,-1.9705;3.1645,-.633,-.8913;-.8922,-2.1737,.8992;-.1534,.0235,-.1712;4.1377,-.5059,.282;.1783,.9418,.8319;-.7944,.5236,-1.3083;5.0073,.7484,.1823;-.08,2.3034,.6991;-1.0732,1.8759,-1.4693;-3.0314,-2.2229,-.4272;-.7022,2.7521,-.4584;-4.0383,-.6913,.5984;2.8559,-2.7628,-.6943;1.2672,-1.0755,-2.597;1.4182,-2.8541,-2.5878;2.5403,.2646,-.9606;3.7225,-.7052,-1.8333;-.6793,-1.879,1.9232;-.7715,-3.2515,.7995;4.774,-1.398,.3212;3.5679,-.4837,1.2159;-1.0806,-.1683,-2.0886;4.3892,1.6523,.1763;5.6992,.8224,1.0264;5.6005,.7454,-.7381;.1922,2.9929,1.4862;-1.5678,2.2348,-2.3623;-2.7285,-3.0062,-1.1027;-4.7942,.0239,.8824; 0.2666311 0.2274321 0.1574638 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= 602 RedAO= T EigKep= 1.96D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26504232821 -1817.26504233 1 1.811351661255e+03 -8.702157708888e+03 2.860660039261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9969 248.12 0.0021 0.000 88 90 -0.42305 89 90 -0.12602 89 91 0.53618 -1817.08140818 2 Singlet-A 5.4585 227.14 0.1027 0.000 87 90 -0.10944 88 91 0.27244 89 90 0.61844 89 91 0.11038 3 Singlet-A 5.5953 221.59 0.0105 0.000 86 90 -0.17279 87 90 0.64719 88 90 -0.18116 4 Singlet-A 5.7127 217.03 0.0170 0.000 87 91 0.63773 88 91 -0.22608 5 Singlet-A 5.7415 215.94 0.0046 0.000 89 92 0.31836 89 93 0.60694 6 Singlet-A 5.8395 212.32 0.0544 0.000 86 90 0.55661 87 90 0.20070 87 91 0.17466 88 90 0.22371 88 91 0.12475 89 91 0.17210 7 Singlet-A 5.9219 209.37 0.0517 0.000 86 90 0.12993 86 91 0.51192 87 91 0.15603 88 90 -0.18855 88 91 0.31059 89 90 -0.11714 89 91 -0.19153 8 Singlet-A 5.9749 207.51 0.0157 0.000 89 92 0.61503 89 93 -0.32336 9 Singlet-A 6.0124 206.22 0.0316 0.000 86 90 -0.12461 88 92 0.28412 88 93 0.58717 10 Singlet-A 6.0942 203.45 0.0408 0.000 85 90 0.62625 86 90 -0.13082 86 91 0.14980 88 90 0.14361 PT47824.400S Tue Sep 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1.55008 1.55843 1.56334 1.57188 1.58183 1.59050 1.59430 1.60164 1.60891 1.61266 1.62082 1.62256 1.63167 1.63596 1.65477 1.66143 1.67354 1.68709 1.69100 1.69897 1.71223 1.71566 1.71663 1.72956 1.73473 1.73869 1.74685 1.75098 1.76100 1.77230 1.77734 1.78935 1.79589 1.80816 1.81371 1.81798 1.82733 1.83484 1.84824 1.85832 1.86615 1.88332 1.89420 1.89794 1.91249 1.91531 1.93859 1.94806 1.95174 1.95903 1.97433 1.98202 1.98679 1.99989 2.00911 2.01590 2.02601 2.03956 2.04568 2.06112 2.07161 2.08269 2.10135 2.12145 2.14087 2.14728 2.16097 2.18587 2.20390 2.22118 2.23623 2.23705 2.24005 2.25279 2.27469 2.27705 2.29011 2.30132 2.30452 2.31130 2.31799 2.33632 2.33831 2.36496 2.37648 2.38698 2.39279 2.39773 2.41085 2.41229 2.43992 2.45492 2.47082 2.47702 2.48231 2.52049 2.53012 2.53361 2.54284 2.56055 2.56116 2.57250 2.57979 2.58609 2.59630 2.60258 2.62101 2.62702 2.63103 2.64449 2.65517 2.66213 2.66374 2.68676 2.69458 2.69860 2.71107 2.73465 2.74234 2.74819 2.75289 2.76753 2.77338 2.78605 2.79510 2.80766 2.82111 2.82870 2.83960 2.84201 2.84954 2.85967 2.87478 2.87749 2.89666 2.90140 2.90784 2.91087 2.92768 2.93155 2.93909 2.95035 2.97368 2.97763 2.98367 2.98842 2.99828 3.03338 3.04930 3.08396 3.10197 3.11240 3.11815 3.13696 3.15563 3.16647 3.18491 3.20513 3.22514 3.23611 3.26440 3.27114 3.31287 3.33079 3.39246 3.42580 3.45013 3.50208 3.51010 3.54343 3.56406 3.58451 3.66564 3.67563 3.70307 3.77794 3.78728 3.80427 3.82039 3.82249 3.83921 3.85180 3.87238 3.88671 3.89830 3.94845 3.96762 4.02411 4.06067 4.08618 4.12578 4.14705 4.15789 4.17702 4.21977 4.25562 4.27974 4.29543 4.39654 4.46563 4.64353 4.80385 4.83201 5.08115 5.17907 5.21722 5.41682 5.43468 5.53552 5.55352 5.78678 9.77907 9.86744 23.52929 23.73670 23.83989 23.88364 23.89078 23.89459 23.92021 23.94605 23.95233 23.96164 23.97854 23.98986 24.05055 24.07273 24.15846 25.84615 26.08606 26.11421 26.34777 26.62037 26.89983 35.48161 35.53669 35.67571 49.97876 50.00067 215.77226 215.87635 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.036079 0.414057 -0.036786 -0.146845 0.167555 -0.188607 -0.272045 -0.357711 0.611141 -0.405035 -0.483863 -0.728014 0.744559 -0.144812 -0.309212 -0.600586 -0.686996 -0.140725 -1.001537 -0.035989 0.521372 -0.086695 0.177548 0.200702 0.199334 0.182147 0.162454 0.241019 0.248505 0.147494 0.158072 0.201430 0.144551 0.149411 0.147231 0.203016 0.188404 0.198052 0.181324 -0.00000 5.1577 -2.6193 -3.6212 6.8247 -157.2690 -141.2156 -141.6924 -7.5826 -7.1345 3.8749 -10.5434 5.5101 5.0333 -7.5826 -7.1345 3.8749 108.0300 -69.5800 -23.8440 12.0515 19.6137 6.6169 17.0093 -6.3376 2.8387 19.1753 -5350.7478 -3624.1256 -1256.9431 -319.6817 -175.4138 13.3586 66.1610 24.1012 12.7553 -1475.1305 -1065.1771 -784.0570 6.4518 -19.2203 -43.5365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 PAULAPLA 2021-09-07T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2650423 RMSD=2.713e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8351429348 -0.665726341 2.3128844423 0 1.9086482652 -4.1347306364 -0.7530490719 0 -1.8059670532 1.4583384926 0.3708993081 0 -0.4897615362 2.0961070362 -1.3311493836 0 1.7796895393 2.2512022345 0.588855459 0 2.6218925851 1.3955884979 1.2352631856 0 3.6862791882 2.4090339824 -0.483394393 0 -0.4652362214 1.4414642207 -0.0735191137 0 -2.6638166857 1.3434464331 -0.8013469234 0 -1.7177682676 1.692425282 -1.9697601126 0 -3.2859643153 -0.0412139738 -0.9081596485 0 0.3594295073 2.3024158227 0.8960194703 0 0.1004766445 0.015933416 -0.2104934146 0 -4.2012111269 -0.3930172509 0.2658682402 0 -0.0200434797 -0.9684433441 0.7773983282 0 0.8257901996 -0.3165124722 -1.3582778464 0 -4.7829633065 -1.8025393858 0.1469442702 0 0.5226421454 -2.240809733 0.6197735711 0 1.3863903655 -1.5749800206 -1.5439753431 0 2.4293575883 2.8302561294 -0.4362357942 0 1.2184599507 -2.5267500937 -0.5473994936 0 3.7476757279 1.5329688232 0.5590105412 0 -3.4388382439 2.1016873691 -0.6747166285 0 -1.5391925311 0.8252455999 -2.6119804908 0 -2.0671669755 2.5299223168 -2.5709502637 0 -2.4846302398 -0.7831622296 -0.9953143486 0 -3.8529811936 -0.0745603551 -1.8469594731 0 0.2216660011 1.9520855711 1.9153255052 0 0.0102204162 3.3308992969 0.8156702196 0 -5.0133800859 0.3414406323 0.3228266379 0 -3.633452273 -0.3081805774 1.1973430289 0 0.9518154761 0.4334247067 -2.1272363191 0 -3.9858142604 -2.5530210042 0.1230456215 0 -5.4371499284 -2.0368947787 0.9918435356 0 -5.3694871561 -1.9114919874 -0.7713755102 0 0.4098155148 -2.9855290963 1.3955592146 0 1.9400866568 -1.8048441924 -2.4447361287 0 1.961111735 3.5415779776 -1.0968835402 0 4.6411083276 0.9916203387 0.82792537 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8351,-.6657,2.3129;1.9086,-4.1347,-.753;-1.806,1.4583,.3709;-.4898,2.0961,-1.3311;1.7797,2.2512,.5889;2.6219,1.3956,1.2353;3.6863,2.409,-.4834;-.4652,1.4415,-.0735;-2.6638,1.3434,-.8013;-1.7178,1.6924,-1.9698;-3.286,-.0412,-.9082;.3594,2.3024,.896;.1005,.0159,-.2105;-4.2012,-.393,.2659;-.02,-.9684,.7774;.8258,-.3165,-1.3583;-4.783,-1.8025,.1469;.5226,-2.2408,.6198;1.3864,-1.575,-1.544;2.4294,2.8303,-.4362;1.2185,-2.5267,-.5474;3.7477,1.533,.559;-3.4388,2.1017,-.6747;-1.5392,.8252,-2.612;-2.0672,2.5299,-2.5709;-2.4846,-.7832,-.9953;-3.853,-.0746,-1.847;.2217,1.9521,1.9153;.0102,3.3309,.8157;-5.0134,.3414,.3228;-3.6335,-.3082,1.1973;.9518,.4334,-2.1272;-3.9858,-2.553,.123;-5.4371,-2.0369,.9918;-5.3695,-1.9115,-.7714;.4098,-2.9855,1.3956;1.9401,-1.8048,-2.4447;1.9611,3.5416,-1.0969;4.6411,.9916,.8279; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF1/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF1 water 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2212.9247015424 39 39 39 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 -0.0505089908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381666 0.000000 3.037344 6.807646 0.000000 4.585411 6.701485 2.244129 0.000000 4.279965 6.526674 3.678732 2.976723 0.000000 4.166699 5.920011 4.511874 4.093848 1.363534 0.000000 6.141383 6.786276 5.639008 4.272696 2.193106 2.261366 0.000000 3.204997 6.098446 1.412569 1.418024 2.476713 3.353413 4.282437 0.000000 4.132706 7.135839 1.457144 2.360869 4.743567 5.664735 6.446727 2.317994 0.000000 4.967993 6.970440 2.353989 1.441799 4.369320 5.403049 5.650358 2.286383 1.543367 0.000000 4.095322 6.615507 2.464760 3.544829 5.758218 6.446816 7.402454 3.294156 1.521762 2.567438 0.000000 3.499197 6.823222 2.382679 2.392482 1.453998 2.460927 3.603065 1.536658 3.597317 3.591592 4.694311 0.000000 2.776235 4.559810 2.460300 2.435441 2.907773 3.217328 4.319651 1.539783 3.122934 3.035071 3.458032 2.553317 0.000000 3.949058 7.236642 3.029149 4.745636 6.547319 7.119943 8.403891 4.175885 2.553005 3.938857 1.529635 5.334969 4.347261 0.000000 1.764580 4.010922 3.040400 3.749410 3.693333 3.574649 5.170472 2.594207 3.850559 4.184420 3.790396 3.294934 1.399805 4.251463 0.000000 4.044513 4.014682 3.614733 2.748117 3.360716 3.589391 4.046779 2.531370 3.904227 3.298398 4.145470 3.486852 1.397859 5.283412 2.387794 0.000000 4.644236 7.143302 4.421084 5.984629 7.726352 8.139063 9.479596 5.405084 3.909893 5.107899 2.540968 6.622384 5.223274 1.529487 4.876330 5.994338 0.000000 2.681621 2.718932 4.378134 4.862089 4.664686 4.243710 5.731198 3.875010 5.001999 5.214927 4.655994 4.554542 2.441405 5.084720 1.392217 2.776240 5.344633 0.000000 4.542832 2.729586 4.801970 4.128210 4.398104 4.251460 4.720878 3.832714 5.047067 4.526923 4.958588 4.694936 2.441875 5.991148 2.781136 1.390143 6.400931 2.423056 0.000000 5.516930 6.991606 4.524555 3.140239 1.344687 2.211165 1.326463 3.230941 5.318302 4.565633 6.413498 2.517563 3.659926 7.405868 4.680020 3.650170 8.591884 5.519640 4.660576 0.000000 3.982702 1.761889 5.086390 4.990300 4.943165 4.531253 5.518713 4.336602 5.487712 5.333478 5.157313 5.112948 2.797969 5.881076 2.391088 2.386810 6.084708 1.388603 1.388247 5.493282 0.000000 5.377040 6.101339 5.557329 4.673939 2.095166 1.320446 1.363036 4.261114 6.556960 6.024217 7.355456 3.490822 4.024375 8.184141 4.527744 3.953984 9.168818 4.964468 4.433685 2.100341 4.909419 0.000000 4.833587 8.215513 2.042909 3.021256 5.371406 6.393673 7.134309 3.104777 1.091615 2.192422 2.160993 4.115136 4.134323 2.772988 4.818973 4.949950 4.210081 6.018830 6.128322 5.918058 6.567273 7.313789 0.000000 5.193552 6.320174 3.060972 2.087324 4.826353 5.695718 5.860445 2.824340 2.193560 1.093772 2.589396 4.253570 3.018384 4.105182 4.124685 2.910073 5.003895 4.908777 3.932016 4.950083 4.806560 6.205403 2.998491 0.000000 5.965056 7.970538 3.141814 2.052684 4.986017 6.145019 6.121654 3.160393 2.212513 1.088536 3.295615 4.237925 4.073153 4.598397 5.257444 4.235796 5.790745 6.296643 5.461864 4.986576 6.360821 6.678545 2.379195 1.785039 0.000000 3.698483 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9.689531 8.384170 4.759774 9.353349 10.524736 10.545039 5.834703 5.081933 4.170079 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9146,.4447,2.3565;-1.0329,4.4738,-.6327;1.402,-1.8034,.3731;-.0257,-2.1147,-1.3301;-2.2696,-1.8144,.6028;-2.907,-.8099,1.269;-4.1692,-1.5417,-.4587;.0945,-1.4922,-.0617;2.2607,-1.8541,-.803;1.2581,-1.972,-1.9705;3.1645,-.633,-.8913;-.8922,-2.1737,.8992;-.1534,.0235,-.1712;4.1377,-.5059,.282;.1783,.9418,.8319;-.7944,.5236,-1.3083;5.0073,.7484,.1823;-.08,2.3034,.6991;-1.0732,1.8759,-1.4693;-3.0314,-2.2229,-.4272;-.7022,2.7521,-.4584;-4.0383,-.6913,.5984;2.8559,-2.7628,-.6943;1.2672,-1.0755,-2.597;1.4182,-2.8541,-2.5878;2.5403,.2646,-.9606;3.7225,-.7052,-1.8333;-.6793,-1.879,1.9232;-.7715,-3.2515,.7995;4.774,-1.398,.3212;3.5679,-.4837,1.2159;-1.0806,-.1683,-2.0886;4.3892,1.6523,.1763;5.6992,.8224,1.0264;5.6005,.7454,-.7381;.1922,2.9929,1.4862;-1.5678,2.2348,-2.3623;-2.7285,-3.0062,-1.1027;-4.7942,.0239,.8824; 0.2666311 0.2274321 0.1574638 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= 1027 RedAO= T EigKep= 1.12D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.86D-07 NBFU= 1023 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= 1145 1145 1145 1145 1145 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26955921645 -1817.33506718115 -0.065507964693 -1817.33498871056 0.000078470584 -1817.33552285511 -0.000534144549 -1817.33555822428 -0.000035369168 -1817.33556250237 -0.000004278088 -1817.33556308682 -0.000000584453 -1817.33556312643 -0.000000039610 -1817.33556313210 -0.000000005670 -1817.33556313234 -0.000000000239 -1817.33556313253 -0.000000000191 -1817.33556313245 0.000000000084 -1817.33556313264 -0.000000000192 -1817.33556313 13 1.811040221385e+03 -8.702277507709e+03 2.861020757147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. 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2.84737 2.85446 2.86707 2.87597 2.87642 2.88943 2.89498 2.90176 2.90506 2.91569 2.92395 2.92857 2.93121 2.94305 2.94869 2.95554 2.95995 2.96808 2.98149 2.98769 2.98965 2.99585 3.00143 3.01010 3.02252 3.04254 3.04919 3.05706 3.06451 3.06846 3.08326 3.09719 3.09993 3.10823 3.11761 3.12776 3.13766 3.13972 3.14462 3.15619 3.16480 3.17349 3.18119 3.18451 3.18936 3.19458 3.21505 3.22187 3.22522 3.23072 3.23977 3.24236 3.24669 3.25902 3.27046 3.27510 3.27592 3.28329 3.28825 3.29464 3.30126 3.31009 3.31291 3.31996 3.33800 3.35013 3.35248 3.36751 3.37122 3.38615 3.38804 3.39495 3.39722 3.40121 3.41399 3.42222 3.42759 3.43694 3.44752 3.45206 3.46305 3.47088 3.47891 3.48397 3.49055 3.50128 3.51905 3.52781 3.53494 3.56007 3.56691 3.56963 3.58062 3.60517 3.60907 3.61759 3.62661 3.63476 3.64071 3.64970 3.66688 3.67418 3.68146 3.68960 3.69730 3.70691 3.71190 3.73057 3.73732 3.75327 3.77518 3.78591 3.79142 3.80810 3.81427 3.82878 3.84161 3.84626 3.85840 3.87089 3.88408 3.89229 3.90207 3.90261 3.91015 3.92778 3.94927 3.95189 3.97766 3.99971 4.00512 4.00955 4.03128 4.03534 4.06144 4.06716 4.07144 4.07860 4.09590 4.10311 4.11312 4.12364 4.13263 4.14219 4.15926 4.16619 4.17217 4.19098 4.19715 4.20799 4.21210 4.22109 4.24038 4.26358 4.26573 4.28347 4.28904 4.30262 4.30785 4.31973 4.32922 4.33495 4.34370 4.34954 4.35579 4.36096 4.36773 4.37786 4.38959 4.39511 4.40717 4.42045 4.42401 4.42906 4.43633 4.44385 4.44878 4.45923 4.46032 4.48134 4.49386 4.50494 4.51636 4.52430 4.53264 4.54034 4.54470 4.56040 4.57626 4.58416 4.59359 4.60315 4.60941 4.61554 4.63227 4.64070 4.64913 4.66604 4.66916 4.68305 4.69150 4.70486 4.71058 4.72884 4.74705 4.75662 4.79320 4.80089 4.81547 4.84756 4.85467 4.89287 4.89768 4.90948 4.91528 4.92929 4.93973 4.95296 4.97077 4.98898 4.99875 5.02089 5.09581 5.12349 5.14143 5.15428 5.16175 5.19991 5.22678 5.24619 5.25584 5.26196 5.27074 5.27444 5.28694 5.32165 5.33466 5.35531 5.38687 5.39769 5.42534 5.44107 5.46077 5.47237 5.48543 5.50628 5.52913 5.56302 5.57312 5.59780 5.61987 5.65375 5.66774 5.71633 5.72046 5.75710 5.76660 5.76759 5.78517 5.80190 5.80399 5.81590 5.83062 5.84609 5.85406 5.85968 5.86633 5.89371 5.92227 5.92947 5.96517 5.97312 6.04178 6.06816 6.07087 6.09508 6.15676 6.16080 6.21428 6.23795 6.42107 6.45497 6.48504 6.55706 6.57284 6.67403 6.73977 7.10407 7.13389 7.17315 7.18113 7.18697 7.20828 7.21162 7.22144 7.25720 7.26237 7.28533 7.29705 7.30168 7.31204 7.33978 7.35475 7.37096 7.37663 7.38362 7.39420 7.42188 7.43418 7.43626 7.45441 7.46640 7.47741 7.51297 7.52398 7.55863 7.58882 7.60572 7.63135 7.65399 7.65917 7.67938 7.71734 7.73547 7.73880 7.79476 7.81843 7.84161 7.85317 7.85712 7.87348 7.90270 7.92138 7.94538 7.95953 7.96499 7.98078 7.99982 8.01840 8.03345 8.06471 8.10318 8.11707 8.17210 8.19123 8.24812 8.26196 8.27895 8.28628 8.31678 8.34722 8.38716 8.41615 8.43687 8.46090 8.54765 8.68047 8.72420 8.74806 8.81408 8.84597 9.36074 10.03273 10.15107 10.20303 10.44520 10.50199 10.53289 10.55658 10.58001 10.67238 10.70855 10.78891 10.90676 10.98402 11.08454 11.28368 11.48709 12.28961 14.50939 14.53105 14.55260 14.60601 14.61927 14.69467 14.87884 14.98211 15.03973 15.32256 24.03809 24.27328 24.36264 24.42516 24.45304 24.51158 24.51510 24.56663 24.92752 24.95962 24.99683 25.14983 25.34663 25.39943 25.78182 26.04922 26.40836 26.92659 27.27338 28.20493 28.58968 36.18160 36.22133 36.32300 50.32527 50.38029 216.04447 216.18548 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -1.040628 -0.419476 -0.799257 -0.880311 -0.204585 -0.697032 -0.987145 2.160842 0.193540 0.091762 -0.397925 -0.233197 1.038941 -0.232149 0.407525 -0.498015 -0.656123 -0.781843 -0.728630 0.523425 0.774063 0.422284 0.133338 0.168976 0.156834 0.193583 0.152323 0.191048 0.185816 0.147479 0.176418 0.196725 0.159882 0.147191 0.154734 0.172203 0.174479 0.230654 0.202252 -0.00000 5.0721 -2.6847 -3.5289 6.7370 -156.7971 -140.9905 -141.4652 -7.3824 -6.9104 3.7239 -10.3795 5.4271 4.9524 -7.3824 -6.9104 3.7239 105.5705 -70.6118 -23.1679 11.6363 18.8962 6.8127 16.3056 -6.4512 3.0519 18.2359 -5340.9756 -3623.4180 -1257.9729 -317.7882 -172.0681 16.3185 65.2502 24.0835 11.6910 -1471.8876 -1064.0022 -782.5959 5.8088 -18.1956 -42.1845 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 PAULAPLA 2021-09-07T00:00:00.000 0 Single Point propiconazole_RR CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3355631 RMSD=1.776e-09 Dipole=-2.1848788,0.6273569,-1.363091 Quadrupole=-4.8061247,1.2542111,3.5519136,-7.5459143,5.546258,-1.5922963 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.8351429348 -0.665726341 2.3128844423 0 1.9086482652 -4.1347306364 -0.7530490719 0 -1.8059670532 1.4583384926 0.3708993081 0 -0.4897615362 2.0961070362 -1.3311493836 0 1.7796895393 2.2512022345 0.588855459 0 2.6218925851 1.3955884979 1.2352631856 0 3.6862791882 2.4090339824 -0.483394393 0 -0.4652362214 1.4414642207 -0.0735191137 0 -2.6638166857 1.3434464331 -0.8013469234 0 -1.7177682676 1.692425282 -1.9697601126 0 -3.2859643153 -0.0412139738 -0.9081596485 0 0.3594295073 2.3024158227 0.8960194703 0 0.1004766445 0.015933416 -0.2104934146 0 -4.2012111269 -0.3930172509 0.2658682402 0 -0.0200434797 -0.9684433441 0.7773983282 0 0.8257901996 -0.3165124722 -1.3582778464 0 -4.7829633065 -1.8025393858 0.1469442702 0 0.5226421454 -2.240809733 0.6197735711 0 1.3863903655 -1.5749800206 -1.5439753431 0 2.4293575883 2.8302561294 -0.4362357942 0 1.2184599507 -2.5267500937 -0.5473994936 0 3.7476757279 1.5329688232 0.5590105412 0 -3.4388382439 2.1016873691 -0.6747166285 0 -1.5391925311 0.8252455999 -2.6119804908 0 -2.0671669755 2.5299223168 -2.5709502637 0 -2.4846302398 -0.7831622296 -0.9953143486 0 -3.8529811936 -0.0745603551 -1.8469594731 0 0.2216660011 1.9520855711 1.9153255052 0 0.0102204162 3.3308992969 0.8156702196 0 -5.0133800859 0.3414406323 0.3228266379 0 -3.633452273 -0.3081805774 1.1973430289 0 0.9518154761 0.4334247067 -2.1272363191 0 -3.9858142604 -2.5530210042 0.1230456215 0 -5.4371499284 -2.0368947787 0.9918435356 0 -5.3694871561 -1.9114919874 -0.7713755102 0 0.4098155148 -2.9855290963 1.3955592146 0 1.9400866568 -1.8048441924 -2.4447361287 0 1.961111735 3.5415779776 -1.0968835402 0 4.6411083276 0.9916203387 0.82792537