Gaussian 16 GINC-VELLON APULGAR Optimization lactofen CONF135 water EM64L-G16RevC.01 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 118 118 780 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H15ClF3NO7)] C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 446.65400959999977 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5745,1.8093,2.377;-5.9242,1.9917,-.5799;-5.2873,-.0488,-.7788;-5.5354,.8146,1.1761;2.3713,-2.027,.3968;.1826,2.97,-.2327;-.0345,-2.8215,-.1852;2.2748,-1.788,-1.8288;.6314,-4.8542,-.8441;4.9085,-1.0677,-.5235;5.9486,.7332,-.0465;4.9339,.1191,-.2739;2.488,.1405,-.4544;2.1997,-3.441,.2721;1.2999,2.2085,-.2382;3.6786,.8289,-.2522;1.29,.8346,-.4474;2.4946,2.8937,-.0419;2.4045,-1.329,-.7249;-1.0647,2.4092,-.2023;3.684,2.203,-.0486;-3.6791,1.5206,-.0951;2.3203,-4.0365,1.6611;-1.5733,1.8818,.9777;-1.8538,2.458,-1.3387;.8492,-3.7829,-.333;-2.8839,1.439,1.0374;-3.1628,2.017,-1.2864;-5.1056,1.0683,-.0613;-1.3585,-3.0143,-.7239;-2.1004,-1.7098,-.594;2.9748,-3.8542,-.3778;.3617,.3,-.6113;2.4859,3.9637,.1146;4.6092,2.7398,.1014;1.555,-3.65,2.3335;3.3017,-3.8177,2.0792;2.2166,-5.1184,1.6049;-1.4459,2.8637,-2.2547;-3.2645,1.0443,1.969;-3.7703,2.0732,-2.1797;-1.8558,-3.8095,-.1662;-1.2851,-3.3213,-1.768;-1.6314,-.9197,-1.1816;-2.1673,-1.385,.4439;-3.1149,-1.8437,-.9672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4977004/Gau-17241.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4977004/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF #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 lactofen CONF135 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 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7208 1.3385 1.3401 1.3343 1.4299 1.3215 1.3521 1.3678 1.3141 1.4424 1.2026 1.2068 1.2131 1.2077 1.4423 1.3901 1.3845 1.4965 1.5161 1.5189 1.0926 1.3898 1.3912 1.389 1.0837 1.3755 1.0814 1.389 1.3843 1.0801 1.3862 1.3899 1.4968 1.0896 1.0889 1.0883 1.3846 1.3823 1.0817 1.081 1.0818 1.5064 1.0911 1.0908 1.0906 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.8279 121.5137 118.5196 123.6316 117.7974 118.5709 119.4771 124.0806 116.4183 107.3935 111.3457 109.9232 110.3255 109.8749 107.982 123.468 115.5766 120.9457 119.9702 119.0531 120.969 119.3548 119.5463 121.0976 119.6425 120.0534 120.304 125.0854 111.5091 123.1447 120.56 119.1481 120.1336 119.6098 121.0194 119.3704 120.5377 120.6914 118.7698 111.7289 110.1555 109.6044 108.9542 108.5122 107.7876 119.6244 120.0571 120.3078 119.8334 119.5672 120.5834 125.1508 112.8592 121.9349 119.2705 121.5732 119.1548 119.8771 121.1795 118.9417 106.5377 107.0688 111.4478 107.1177 111.6519 112.671 107.7072 108.9577 109.4734 111.2587 111.0609 108.351 111.6588 111.7452 108.826 108.8826 107.76 107.8155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 174.8782 -64.2427 55.3746 1.605 175.8736 11.5871 -169.536 76.3319 -108.2346 -3.0922 179.5755 -172.164 67.0313 -51.299 2.8114 -176.1865 -177.3125 3.6897 -179.2326 -0.2542 -1.0793 177.899 0.0082 179.6089 -178.2839 1.3168 86.5904 -99.0105 -95.2048 79.1944 60.91 -60.3382 -178.7739 -60.6102 178.1416 59.7059 -179.5555 59.1964 -59.2394 -22.3127 160.2575 96.8323 -80.5975 -143.0759 39.4943 179.083 -0.5113 0.2642 -179.3301 -179.1995 0.7853 -0.2918 179.6929 179.2152 -0.5598 0.2277 -179.5473 0.0449 179.8237 -179.9398 -0.1611 -5.3809 173.433 179.2306 -1.9555 -173.5464 5.0071 1.907 -179.5395 1.2266 -179.2167 -179.1705 0.3862 -1.2732 179.1956 179.1165 -0.4148 130.6443 -110.3434 10.2553 -49.7459 69.2663 -170.135 179.1932 -0.3743 0.3843 -179.1832 -0.303 179.2387 -178.8416 0.7001 62.9476 -59.2802 -178.2269 -177.7024 60.0698 -58.8769 -56.9168 -179.1446 61.9087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 811 A 780 A 1253 811 3434.5237954446 46 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= 780 RedAO= T EigKep= 1.19D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.14D-07 NBFU= 775 Berny optimization. local minimum Step number 46 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00214 0.00254 0.00504 0.00547 0.00795 0.01142 0.01418 0.01700 0.01842 0.01931 0.02008 0.02142 0.02211 0.02252 0.02272 0.02277 0.02285 0.02307 0.02313 0.02319 0.02343 0.02379 0.02490 0.02780 0.03390 0.03642 0.03748 0.04673 0.05166 0.05497 0.05650 0.05757 0.05815 0.05916 0.05955 0.06307 0.06567 0.07886 0.09012 0.10460 0.10630 0.10859 0.11350 0.12479 0.13819 0.15201 0.15687 0.15911 0.15988 0.16003 0.16009 0.16033 0.16080 0.16098 0.16122 0.16286 0.16368 0.19146 0.21164 0.22064 0.22254 0.22542 0.22885 0.23293 0.23625 0.23979 0.24310 0.24658 0.24828 0.24992 0.25073 0.25164 0.25339 0.25413 0.25718 0.26073 0.26696 0.27217 0.28158 0.28596 0.30163 0.30967 0.31722 0.31984 0.32702 0.33639 0.34299 0.34529 0.34679 0.34735 0.34799 0.34867 0.34957 0.34996 0.35184 0.35341 0.35695 0.35779 0.35798 0.35825 0.35977 0.35991 0.37311 0.38789 0.39484 0.40996 0.42149 0.43995 0.44599 0.45960 0.46712 0.47326 0.47536 0.48000 0.48410 0.48925 0.50224 0.51909 0.53357 0.55808 0.56921 0.57637 0.59563 0.62280 0.63074 0.69640 0.93612 0.99728 1.01358 1.03988 4.65362 -1.30800623e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.30813 2.57503 2.55878 2.55663 2.74643 2.52495 2.58916 2.62533 2.50248 2.76912 2.28905 2.29869 2.33185 2.32580 2.74501 2.64469 2.62422 2.83937 2.87109 2.88313 2.06015 2.63813 2.64114 2.64101 2.04599 2.60844 2.04486 2.63940 2.62429 2.04237 2.63084 2.63424 2.83736 2.06326 2.06174 2.06205 2.62351 2.62533 2.04545 2.04338 2.04506 2.85198 2.06217 2.06220 2.06376 2.06304 2.06459 2.03611 2.09243 2.05763 2.14479 2.06386 2.07453 2.08267 2.17069 2.02957 1.86421 1.94531 1.89842 1.93689 1.94509 1.87448 2.14685 2.01959 2.11667 2.09861 2.07219 2.11234 2.08248 2.08945 2.11126 2.08401 2.08531 2.11386 2.17764 1.94695 2.15397 2.10378 2.07595 2.10175 2.08815 2.09172 2.10332 2.11448 2.08241 2.08619 1.93001 1.91012 1.90969 1.90915 1.90516 1.89942 2.09574 2.09028 2.09713 2.09106 2.07345 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-0.00011 0.00027 0.00028 0.00027 0.00018 0.00021 0.00015 0.00018 0.00005 0.00002 0.00009 0.00006 0.00000 0.00003 -0.00003 -0.00000 -0.00027 -0.00024 -0.00023 -0.00020 0.00003 0.00003 0.00002 0.00005 0.00005 0.00004 -0.00000 0.00000 -0.00000 -0.00044 -0.00044 -0.00045 -0.00045 -0.00040 -0.00040 -0.00004 -0.00007 -0.00003 -0.00006 0.00004 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00033 0.00033 0.00033 0.00030 0.00030 0.00031 -0.00008 -0.00007 -0.00004 -0.00004 0.00001 -0.00000 0.00003 0.00001 0.00014 0.00015 0.00016 0.00015 0.00016 0.00017 0.00017 0.00018 0.00019 3.30812 2.57503 2.55880 2.55659 2.74647 2.52491 2.58917 2.62532 2.50250 2.76914 2.28905 2.29869 2.33185 2.32580 2.74499 2.64467 2.62421 2.83937 2.87108 2.88314 2.06014 2.63812 2.64114 2.64101 2.04599 2.60844 2.04485 2.63940 2.62429 2.04238 2.63084 2.63424 2.83735 2.06325 2.06174 2.06205 2.62351 2.62532 2.04545 2.04338 2.04506 2.85198 2.06218 2.06219 2.06377 2.06305 2.06458 2.03607 2.09243 2.05765 2.14482 2.06385 2.07452 2.08266 2.17072 2.02955 1.86421 1.94529 1.89839 1.93691 1.94512 1.87450 2.14684 2.01960 2.11667 2.09859 2.07220 2.11236 2.08248 2.08945 2.11125 2.08400 2.08531 2.11386 2.17764 1.94695 2.15398 2.10384 2.07590 2.10174 2.08814 2.09172 2.10333 2.11447 2.08244 2.08617 1.92999 1.91013 1.90970 1.90915 1.90517 1.89942 2.09575 2.09027 2.09714 2.09107 2.07343 2.11867 2.18392 1.97338 2.12521 2.07706 2.11217 2.09385 2.08487 2.10437 2.09390 1.85244 1.85415 1.95613 1.86605 1.96030 1.96687 1.86214 1.88479 1.88224 1.96471 1.96160 1.90463 1.93663 1.93730 1.91003 1.89809 1.89020 1.89040 3.01513 -1.14975 0.91368 0.02674 3.06791 0.14572 -3.00867 1.41415 -1.78982 -0.06354 3.11745 -3.06725 1.09984 -0.95623 0.06639 -3.06619 -3.07693 0.07368 3.14101 -0.00981 -0.02578 3.10659 0.00461 -3.13803 -3.11378 0.02676 1.52911 -1.71130 -1.63698 1.40579 1.05616 -1.04813 -3.12795 -1.06745 3.11144 1.03162 3.12741 1.02312 -1.05670 -0.39338 2.78610 1.68206 -1.42164 -2.47110 0.70838 3.13267 -0.00786 0.00456 -3.13597 -3.13771 0.00813 -0.00867 3.13717 3.13823 -0.00170 0.00573 -3.13421 0.00346 -3.13980 3.14074 -0.00252 -0.07596 3.07412 3.12894 -0.00417 -3.07855 0.06749 0.00074 -3.13640 -0.00805 -3.13350 -3.13369 0.02404 0.00470 3.13544 3.13031 -0.02214 1.65071 -2.54878 -0.43979 -1.47519 0.60850 2.71749 -3.12542 0.00021 0.00772 3.13334 -0.00098 -3.13179 3.13604 0.00523 1.04843 -1.06430 3.13332 3.11286 1.00013 -1.08544 -1.01115 -3.12389 1.07374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001195 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.315870e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7506 1.3626 1.354 1.3529 1.4533 1.3361 1.3701 1.3893 1.3243 1.4654 1.2113 1.2164 1.234 1.2308 1.4526 1.3995 1.3887 1.5025 1.5193 1.5257 1.0902 1.396 1.3976 1.3976 1.0827 1.3803 1.0821 1.3967 1.3887 1.0808 1.3922 1.394 1.5015 1.0918 1.091 1.0912 1.3883 1.3893 1.0824 1.0813 1.0822 1.5092 1.0913 1.0913 1.0921 1.0917 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.6602 119.8872 117.8934 122.8877 118.2505 118.8617 119.3283 124.3714 116.2856 106.8111 111.4582 108.7715 110.9758 111.4457 107.4 123.0056 115.7141 121.2762 120.2417 118.728 121.0282 119.3172 119.7166 120.9661 119.4047 119.4795 121.1153 124.7698 111.5522 123.4132 120.5378 118.9432 120.4216 119.6422 119.8467 120.5111 121.1506 119.3132 119.5299 110.5817 109.442 109.4172 109.386 109.1577 108.8287 120.0768 119.7644 120.1569 119.8089 118.7998 121.3908 125.1285 113.0685 121.7637 119.0063 121.0183 119.969 119.4541 120.5714 119.9716 106.1372 106.2354 112.078 106.9172 112.3164 112.6926 106.6951 107.9884 107.8458 112.5701 112.3895 109.1269 110.9601 111.0011 109.4339 108.7523 108.3009 108.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 172.7391 -65.8908 52.3356 1.5405 175.7848 8.3259 -172.4064 81.0522 -102.5193 -3.6341 178.6229 -175.7561 63.0002 -54.8038 3.7935 -175.6916 -176.3039 4.211 179.964 -0.5629 -1.4819 177.9911 0.2641 -179.7978 -178.4048 1.5333 87.6275 -98.0364 -93.7785 80.5576 60.512 -60.0552 -179.2198 -61.1634 178.2694 59.1048 179.1876 58.6203 -60.5442 -22.5139 159.6571 96.4008 -81.4282 -141.5606 40.6103 179.4908 -0.4466 0.2627 -179.6746 -179.7795 0.4633 -0.4981 179.7447 179.8099 -0.0955 0.329 -179.5764 0.1988 -179.8964 179.9519 -0.1432 -4.3531 176.1347 179.2713 -0.2408 -176.3893 3.8666 0.0435 -179.7006 -0.4632 -179.5384 -179.5478 1.377 0.2703 179.6477 179.3529 -1.2697 94.5599 -146.0533 -25.2174 -84.5397 34.8471 155.683 -179.0691 0.0161 0.4446 179.5297 -0.0569 -179.4381 179.6805 0.2993 60.0627 -60.9886 179.5168 178.3451 57.2938 -62.2008 -57.9444 -178.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575857873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 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0.1919218 0.0915050 0.0702263 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= 797 797 797 797 797 MxSgAt= 46 MxSgA2= 46. 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= 780 RedAO= T EigKep= 1.26D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.79D-07 NBFU= 775 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= 802 802 802 802 802 MxSgAt= 46 MxSgA2= 46. 1 2.88703778e+00 -1.71274974e+00 6.69175529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 9 9 9 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007316860 -0.001206475 0.013227498 -0.011089070 0.010948570 -0.006752609 -0.003206913 -0.014457739 -0.008796635 -0.005572454 -0.003771917 0.014154900 0.001862147 0.002519509 0.011219059 0.001927221 0.012663000 -0.001667437 -0.000323746 0.008897115 0.004060339 -0.001366511 -0.006870486 -0.014715333 -0.002950495 -0.014447113 -0.006958219 0.001964946 -0.030103369 -0.006439716 0.028863845 0.015779088 0.006235744 -0.018808463 0.009076423 0.000347420 -0.003217559 -0.001097943 -0.000944987 0.001889336 -0.010328178 0.001238207 0.005821364 -0.002808463 -0.000204640 -0.001677402 0.001747376 0.000155770 -0.004779539 -0.004098731 -0.001202991 0.002788140 0.004791127 0.000655270 0.001699607 0.011147279 0.002777989 -0.006242122 -0.003864119 -0.002594389 0.002569471 0.005964234 0.000942805 0.001834150 0.000661051 0.000435656 0.000743860 -0.002198384 0.003998099 -0.004754090 0.000205197 -0.003992458 0.000419419 0.002448843 -0.004137730 0.006430335 0.003347172 0.003394648 -0.002549360 -0.002639485 0.004152600 -0.002191563 0.000404965 -0.005317605 0.014247889 0.004367427 0.001452056 -0.010829271 -0.001340893 -0.004018439 -0.001494851 0.003045648 0.000208259 -0.001364330 0.002060742 -0.001185471 0.000015025 0.000732215 0.000286256 -0.001440495 0.000520770 0.000049404 0.001507047 -0.001608426 -0.000094657 -0.001605227 0.001825140 -0.000158533 0.001677727 0.001639093 -0.000365254 -0.000710629 -0.002073791 -0.001047562 0.001595913 0.000277094 0.000132284 -0.001271802 -0.000230439 -0.000158008 -0.001859123 -0.000567831 0.000217575 0.001541308 -0.001323022 0.001172753 0.002603826 -0.000696579 -0.000390875 0.001567632 0.000765194 -0.000264915 0.000826773 0.000169467 0.001717214 -0.002408824 -0.000270356 -0.000823341 0.030103369 0.006390349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2074.58865318593 -2074.58865768795 -0.000004502023 -2074.58865765284 0.000000035112 -2074.58865776203 -0.000000109188 -2074.58865776240 -0.000000000373 -2074.58865776383 -0.000000001431 -2074.58865776387 -0.000000000041 -2074.58865776374 0.000000000137 -2074.58865776339 0.000000000351 -2074.58865776 9 2.067698124897e+03 -1.172586340122e+04 4.159710989039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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) PT309362S 2023-03-29T22:17:23.000 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 0.258741 -0.097188 -0.057466 -0.145213 0.230813 0.041770 -0.055337 -0.185197 -0.379725 -0.076395 -0.046699 -0.130701 0.766773 -0.157665 -0.692725 0.208414 0.295978 -0.410192 -0.601235 -1.632758 -0.347086 -0.728143 -0.449114 1.117831 -0.219288 0.197033 0.062442 0.009965 0.928251 -0.103826 -0.487110 0.236023 0.243030 0.182324 0.197273 0.185864 0.178747 0.190121 0.185335 0.181885 0.185140 0.200429 0.200210 0.167269 0.177609 0.173794 -0.00000 -101.57277 -24.72542 -24.72465 -24.72084 -19.19938 -19.19375 -19.18330 -19.17937 -19.17862 -19.14174 -19.13125 -14.57460 -10.44233 -10.33905 -10.32206 -10.27909 -10.27037 -10.26097 -10.25788 -10.25445 -10.23656 -10.22846 -10.22030 -10.21349 -10.21125 -10.20876 -10.20497 -10.20200 -10.20155 -10.17169 -10.15900 -9.48748 -7.25220 -7.24230 -7.24181 -1.32893 -1.25470 -1.24309 -1.23786 -1.14314 -1.12236 -1.11883 -1.07889 -1.05203 -1.03958 -0.92070 -0.91064 -0.86986 -0.83533 -0.82296 -0.80412 -0.79438 -0.77412 -0.76649 -0.74018 -0.71394 -0.68893 -0.67396 -0.65630 -0.64860 -0.64080 -0.62310 -0.61316 -0.60778 -0.60604 -0.59035 -0.58141 -0.57599 -0.57458 -0.55885 -0.54889 -0.53655 -0.52804 -0.52138 -0.51657 -0.50592 -0.50177 -0.49139 -0.48957 -0.48526 -0.47954 -0.47436 -0.46579 -0.45925 -0.45578 -0.44998 -0.44572 -0.44385 -0.44260 -0.43461 -0.43123 -0.42728 -0.42585 -0.41404 -0.40850 -0.40616 -0.39985 -0.39301 -0.39214 -0.38880 -0.38201 -0.37428 -0.36823 -0.36341 -0.36110 -0.35478 -0.34782 -0.34435 -0.33954 -0.33534 -0.32375 -0.32080 -0.31741 -0.29791 -0.28880 -0.28471 -0.27280 -0.26854 -0.11746 -0.05252 -0.04954 -0.03869 -0.02592 -0.01657 -0.01275 -0.00524 0.00243 0.01471 0.01667 0.02346 0.02949 0.03058 0.03442 0.03647 0.04538 0.04765 0.04921 0.05109 0.05380 0.05483 0.06110 0.06663 0.07214 0.07373 0.07717 0.07992 0.08074 0.08739 0.08805 0.09124 0.09468 0.09536 0.09904 0.10273 0.10720 0.10779 0.11134 0.11349 0.11591 0.11658 0.11926 0.12463 0.12567 0.12706 0.12941 0.13428 0.13758 0.14019 0.14319 0.14448 0.14582 0.15131 0.15572 0.15587 0.16073 0.16246 0.16429 0.16492 0.16941 0.17164 0.17704 0.17865 0.18021 0.18247 0.18421 0.18771 0.18897 0.19119 0.19508 0.19688 0.19991 0.20269 0.20451 0.20566 0.20682 0.20765 0.21188 0.21334 0.21540 0.21942 0.22288 0.22662 0.22928 0.22986 0.23238 0.23292 0.23458 0.23611 0.23835 0.24009 0.24447 0.24642 0.24972 0.25169 0.25489 0.25548 0.25740 0.26023 0.26172 0.26352 0.26800 0.26928 0.27126 0.27567 0.27797 0.27874 0.28254 0.28510 0.28689 0.29052 0.29299 0.29485 0.29694 0.30084 0.30321 0.30503 0.31102 0.31524 0.31898 0.32205 0.32582 0.32667 0.32865 0.33494 0.33571 0.33883 0.34416 0.34747 0.34927 0.35225 0.35296 0.35776 0.35899 0.36217 0.36343 0.36912 0.37277 0.37501 0.37732 0.37963 0.38087 0.38609 0.38729 0.39320 0.39722 0.39859 0.40218 0.40614 0.41006 0.41196 0.41554 0.42246 0.42733 0.43396 0.43857 0.44203 0.44664 0.45077 0.45604 0.45821 0.46025 0.46483 0.47172 0.47346 0.48047 0.48434 0.49042 0.49871 0.50128 0.50872 0.51016 0.51489 0.51744 0.52616 0.53304 0.53707 0.54093 0.54131 0.54810 0.55324 0.56194 0.56594 0.57112 0.57448 0.57681 0.58073 0.59854 0.60040 0.60304 0.60818 0.61175 0.61484 0.62060 0.62544 0.62910 0.63301 0.63542 0.64189 0.64859 0.65689 0.66268 0.66610 0.66778 0.67248 0.67364 0.67976 0.68380 0.68769 0.69462 0.69624 0.70495 0.70809 0.71003 0.71264 0.71427 0.72150 0.72399 0.72676 0.73667 0.73818 0.74246 0.74900 0.75281 0.75457 0.75628 0.77315 0.77864 0.77974 0.78485 0.79575 0.80191 0.81226 0.81859 0.82333 0.82998 0.84486 0.84808 0.85058 0.85591 0.86406 0.87164 0.87748 0.88139 0.88503 0.89251 0.89387 0.89886 0.91445 0.92091 0.92460 0.93575 0.94415 0.94765 0.95571 0.95687 0.96338 0.97656 0.98318 0.98768 0.99350 0.99643 1.01202 1.02098 1.02400 1.02639 1.03445 1.03884 1.04505 1.05125 1.05325 1.06401 1.06811 1.07379 1.08086 1.08679 1.09139 1.09820 1.10522 1.11340 1.11986 1.12456 1.13919 1.14602 1.15338 1.16502 1.17004 1.17170 1.18517 1.19287 1.19548 1.20522 1.21608 1.21947 1.22749 1.24541 1.24727 1.25709 1.26124 1.26671 1.27171 1.27362 1.28254 1.28501 1.29727 1.30417 1.31809 1.32325 1.33380 1.34095 1.34169 1.35233 1.35971 1.37337 1.37838 1.39177 1.40526 1.40768 1.41165 1.41854 1.43352 1.44097 1.44646 1.45216 1.45610 1.46218 1.47072 1.47995 1.49574 1.50228 1.50653 1.51667 1.52376 1.52544 1.53044 1.53529 1.53559 1.54412 1.54789 1.55241 1.55478 1.55747 1.56161 1.57336 1.57801 1.57855 1.58615 1.59615 1.59911 1.60387 1.60726 1.61606 1.62420 1.63396 1.64157 1.64191 1.65522 1.65690 1.66962 1.68100 1.68478 1.69083 1.69574 1.69960 1.70787 1.71067 1.71672 1.72431 1.73149 1.73862 1.74501 1.75086 1.75497 1.76640 1.77164 1.78640 1.79172 1.80105 1.80906 1.82605 1.83249 1.85129 1.86032 1.87190 1.88095 1.88704 1.89524 1.89734 1.90803 1.91479 1.92162 1.92487 1.93228 1.93739 1.94840 1.95275 1.96289 1.96597 1.97737 1.98441 1.99055 1.99772 2.00961 2.01451 2.02726 2.03196 2.03883 2.04704 2.06371 2.07182 2.08741 2.09321 2.09753 2.10888 2.11684 2.13261 2.14139 2.15075 2.16091 2.16984 2.17363 2.19349 2.20408 2.21744 2.22579 2.22981 2.23849 2.24434 2.26527 2.28425 2.29280 2.31160 2.31483 2.31977 2.32252 2.33493 2.35666 2.36427 2.37297 2.41096 2.42875 2.44966 2.48101 2.48596 2.48839 2.50500 2.52582 2.53585 2.53941 2.54750 2.55816 2.56194 2.57096 2.58727 2.59979 2.61266 2.62329 2.63753 2.65687 2.65931 2.66319 2.66995 2.67750 2.68834 2.70626 2.71520 2.72376 2.73021 2.73625 2.74028 2.75006 2.76128 2.76392 2.77079 2.77763 2.78630 2.78959 2.79766 2.80343 2.81042 2.81315 2.82220 2.82804 2.84294 2.84333 2.85618 2.86094 2.86365 2.86964 2.88445 2.88598 2.89582 2.91202 2.91768 2.92574 2.92946 2.94307 2.95261 2.96837 2.97327 2.98588 2.99553 3.00393 3.01861 3.04238 3.05209 3.06019 3.06970 3.07254 3.09916 3.10797 3.11053 3.12985 3.14191 3.15724 3.18764 3.19402 3.20157 3.20439 3.20755 3.23002 3.24606 3.27639 3.27920 3.30177 3.31163 3.32293 3.33515 3.34082 3.34211 3.35855 3.36927 3.37340 3.39567 3.44810 3.45510 3.51827 3.52996 3.56240 3.56959 3.59196 3.60625 3.61380 3.64112 3.65494 3.67619 3.68443 3.70844 3.74237 3.74930 3.75840 3.75941 3.77157 3.77626 3.80179 3.81211 3.82201 3.82375 3.82652 3.82922 3.83434 3.85091 3.85899 3.90834 3.91062 3.91985 3.96220 3.99422 4.03759 4.05828 4.08088 4.09553 4.10116 4.11551 4.13445 4.16030 4.16554 4.18858 4.19205 4.20163 4.23178 4.24696 4.29790 4.32728 4.53321 4.69169 4.73815 4.82656 4.84024 4.90429 4.92389 4.98513 5.02752 5.07278 5.07651 5.09499 5.11310 5.13415 5.17695 5.20818 5.22330 5.25086 5.38114 5.39442 5.42703 5.58061 5.68968 5.73345 5.86103 5.89884 5.90196 6.24381 6.33295 6.35880 6.38317 6.38911 6.40826 6.41539 6.48883 6.72144 6.75043 9.81801 23.47367 23.58909 23.61563 23.79755 23.84387 23.85936 23.87971 23.90566 23.91417 23.93491 23.94135 23.97005 24.00890 24.01626 24.02682 24.07096 24.09877 24.15991 24.16890 26.00137 26.29479 26.80383 35.40055 49.88361 49.90510 49.92136 49.96854 49.98472 49.99937 50.00384 66.75589 66.76145 66.82419 215.81958 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 0.293467 -0.069838 -0.096341 -0.113162 0.217298 0.026278 -0.056601 -0.183819 -0.376184 -0.074556 -0.052405 -0.149597 0.708695 -0.154223 -0.713263 0.254664 0.300749 -0.376441 -0.614781 -1.594124 -0.328871 -0.625622 -0.456306 1.091907 -0.180497 0.194782 0.117633 -0.147990 0.846641 -0.147910 -0.476623 0.237968 0.249949 0.185471 0.200629 0.187950 0.180362 0.191584 0.188545 0.191371 0.186624 0.203552 0.204053 0.169832 0.179406 0.179746 -0.00000 2.86334499e+00 -1.87170149e+00 6.13664642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2779 -4.7574 1.5598 8.8337 -234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803 -33.0453 13.1447 19.9007 3.3074 -17.0942 16.8803 188.2651 -110.9701 5.7266 23.1143 41.2999 34.7347 43.8845 4.3499 30.5671 -23.6510 -13738.9441 -5860.6572 -1290.0424 -426.3889 -168.9092 409.3756 172.7993 -85.9630 36.7947 -2821.4248 -2041.1112 -1122.6524 112.7286 -121.7585 -3.7420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-VELLON APULGAR Optimization lactofen CONF135 water EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 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Optimization lactofen CONF135 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 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF135/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7506 1.3626 1.354 1.3529 1.4533 1.3361 1.3701 1.3893 1.3243 1.4654 1.2113 1.2164 1.234 1.2308 1.4526 1.3995 1.3887 1.5025 1.5193 1.5257 1.0902 1.396 1.3976 1.3976 1.0827 1.3803 1.0821 1.3967 1.3887 1.0808 1.3922 1.394 1.5015 1.0918 1.091 1.0912 1.3883 1.3893 1.0824 1.0813 1.0822 1.5092 1.0913 1.0913 1.0921 1.0917 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 172.7391 -65.8908 52.3356 1.5405 175.7848 8.3259 -172.4064 81.0522 -102.5193 -3.6341 178.6229 -175.7561 63.0002 -54.8038 3.7935 -175.6916 -176.3039 4.211 179.964 -0.5629 -1.4819 177.9911 0.2641 -179.7978 -178.4048 1.5333 87.6275 -98.0364 -93.7785 80.5576 60.512 -60.0552 -179.2198 -61.1634 178.2694 59.1048 179.1876 58.6203 -60.5442 -22.5139 159.6571 96.4008 -81.4282 -141.5606 40.6103 179.4908 -0.4466 0.2627 -179.6746 -179.7795 0.4633 -0.4981 179.7447 179.8099 -0.0955 0.329 -179.5764 0.1988 -179.8964 179.9519 -0.1432 -4.3531 176.1347 179.2713 -0.2408 -176.3893 3.8666 0.0435 -179.7006 -0.4632 -179.5384 -179.5478 1.377 0.2703 179.6477 179.3529 -1.2697 94.5599 -146.0533 -25.2174 -84.5397 34.8471 155.683 -179.0691 0.0161 0.4446 179.5297 -0.0569 -179.4381 179.6805 0.2993 60.0627 -60.9886 179.5168 178.3451 57.2938 -62.2008 -57.9444 -178.9958 61.5097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00200 0.00232 0.00287 0.00300 0.00490 0.00579 0.00828 0.01603 0.01649 0.01723 0.01755 0.01821 0.01917 0.01935 0.01992 0.02018 0.02118 0.02185 0.02382 0.02548 0.02553 0.02794 0.02912 0.02949 0.03324 0.03572 0.03856 0.04243 0.04314 0.04369 0.04445 0.04476 0.04513 0.05008 0.05502 0.06183 0.06532 0.06727 0.08506 0.09409 0.10773 0.11000 0.11036 0.11203 0.11274 0.11750 0.11868 0.12258 0.12357 0.12382 0.12454 0.12583 0.12613 0.13430 0.13847 0.15285 0.15453 0.16518 0.16618 0.16997 0.17289 0.17937 0.18452 0.18892 0.19154 0.19287 0.20027 0.20556 0.20955 0.21233 0.22075 0.22334 0.22681 0.23191 0.23381 0.23536 0.23708 0.23947 0.24138 0.25216 0.25678 0.26592 0.26671 0.29025 0.29581 0.30059 0.31325 0.31865 0.32334 0.32386 0.33242 0.33302 0.33514 0.33661 0.33746 0.33867 0.33950 0.34072 0.34401 0.34532 0.34776 0.35059 0.35984 0.36104 0.36276 0.36467 0.36508 0.36561 0.37327 0.38114 0.39869 0.40190 0.42336 0.42875 0.43604 0.44711 0.45732 0.46038 0.46714 0.47116 0.47877 0.49135 0.50171 0.51009 0.51794 0.52181 0.54028 0.73107 0.80032 0.82058 2.35142 Angle between quadratic step and forces= 77.00 degrees. 1 2 0.00136704 0.00000081 0.00000062 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.30813 2.57503 2.55878 2.55663 2.74643 2.52495 2.58916 2.62533 2.50248 2.76912 2.28905 2.29869 2.33185 2.32580 2.74501 2.64469 2.62422 2.83937 2.87109 2.88313 2.06015 2.63813 2.64114 2.64101 2.04599 2.60844 2.04486 2.63940 2.62429 2.04237 2.63084 2.63424 2.83736 2.06326 2.06174 2.06205 2.62351 2.62533 2.04545 2.04338 2.04506 2.85198 2.06217 2.06220 2.06376 2.06304 2.06459 2.03611 2.09243 2.05763 2.14479 2.06386 2.07453 2.08267 2.17069 2.02957 1.86421 1.94531 1.89842 1.93689 1.94509 1.87448 2.14685 2.01959 2.11667 2.09861 2.07219 2.11234 2.08248 2.08945 2.11126 2.08401 2.08531 2.11386 2.17764 1.94695 2.15397 2.10378 2.07595 2.10175 2.08815 2.09172 2.10332 2.11448 2.08241 2.08619 1.93001 1.91012 1.90969 1.90915 1.90516 1.89942 2.09574 2.09028 2.09713 2.09106 2.07345 2.11867 2.18390 1.97342 2.12518 2.07705 2.11217 2.09385 2.08487 2.10437 2.09390 1.85244 1.85416 1.95613 1.86606 1.96029 1.96686 1.86218 1.88475 1.88226 1.96472 1.96157 1.90462 1.93662 1.93733 1.90998 1.89809 1.89021 1.89042 3.01487 -1.15001 0.91343 0.02689 3.06802 0.14531 -3.00906 1.41463 -1.78930 -0.06343 3.11756 -3.06752 1.09956 -0.95651 0.06621 -3.06640 -3.07708 0.07350 3.14096 -0.00983 -0.02586 3.10653 0.00461 -3.13806 -3.11375 0.02676 1.52939 -1.71106 -1.63674 1.40600 1.05613 -1.04816 -3.12797 -1.06750 3.11139 1.03157 3.12741 1.02312 -1.05670 -0.39294 2.78654 1.68251 -1.42119 -2.47070 0.70878 3.13270 -0.00779 0.00459 -3.13591 -3.13774 0.00809 -0.00869 3.13714 3.13828 -0.00167 0.00574 -3.13420 0.00347 -3.13978 3.14075 -0.00250 -0.07598 3.07413 3.12887 -0.00420 -3.07857 0.06748 0.00076 -3.13637 -0.00808 -3.13354 -3.13370 0.02403 0.00472 3.13544 3.13030 -0.02216 1.65038 -2.54911 -0.44013 -1.47550 0.60820 2.71718 -3.12534 0.00028 0.00776 3.13338 -0.00099 -3.13178 3.13602 0.00522 1.04829 -1.06445 3.13316 3.11271 0.99996 -1.08561 -1.01132 -3.12407 1.07355 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 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1.94523 1.87453 2.14686 2.01957 2.11668 2.09857 2.07221 2.11237 2.08246 2.08946 2.11127 2.08401 2.08530 2.11387 2.17764 1.94694 2.15399 2.10380 2.07593 2.10175 2.08813 2.09172 2.10334 2.11447 2.08240 2.08621 1.92992 1.91012 1.90972 1.90915 1.90520 1.89944 2.09572 2.09029 2.09714 2.09106 2.07343 2.11868 2.18390 1.97340 2.12519 2.07705 2.11216 2.09386 2.08486 2.10437 2.09390 1.85243 1.85414 1.95615 1.86606 1.96031 1.96684 1.86215 1.88478 1.88226 1.96469 1.96163 1.90460 1.93670 1.93725 1.91004 1.89809 1.89019 1.89038 3.01618 -1.14887 0.91464 0.02638 3.06754 0.14569 -3.00881 1.41471 -1.78928 -0.06361 3.11737 -3.06741 1.09971 -0.95634 0.06808 -3.06424 -3.07532 0.07554 3.14131 -0.00977 -0.02526 3.10684 0.00471 -3.13790 -3.11389 0.02669 1.52760 -1.71283 -1.63829 1.40447 1.05596 -1.04828 -3.12813 -1.06752 3.11142 1.03157 3.12728 1.02304 -1.05681 -0.39327 2.78621 1.68196 -1.42175 -2.47109 0.70839 3.13238 -0.00818 0.00439 -3.13617 -3.13750 0.00822 -0.00856 3.13715 3.13786 -0.00188 0.00562 -3.13413 0.00350 -3.13995 3.14091 -0.00254 -0.07609 3.07403 3.12883 -0.00423 -3.07855 0.06751 0.00072 -3.13640 -0.00811 -3.13346 -3.13380 0.02403 0.00468 3.13547 3.13034 -0.02206 1.65031 -2.54917 -0.44019 -1.47565 0.60806 2.71704 -3.12527 0.00025 0.00782 3.13334 -0.00092 -3.13178 3.13609 0.00523 1.04882 -1.06392 3.13376 3.11324 1.00050 -1.08501 -1.01080 -3.12354 1.07414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.006710 0.001367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.692650e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3423.9025139451 46 46 46 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 -0.0584118680 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.847496 0.000000 6.264024 2.171607 0.000000 5.244826 2.172101 2.174844 0.000000 5.359811 9.116245 8.141018 7.792064 0.000000 2.998627 6.269789 6.303441 6.314532 5.505795 0.000000 5.405686 7.403475 6.103564 5.831664 2.627971 5.827422 0.000000 6.380411 9.110249 7.814938 8.082855 2.257998 5.479426 3.095582 0.000000 7.611222 9.280652 7.705072 7.609317 3.577718 7.898367 2.255466 3.661831 0.000000 7.040619 11.262736 10.347828 10.281549 2.929731 6.282741 5.356663 3.056269 5.808845 0.000000 7.227848 11.990714 11.391063 11.271115 4.608572 6.239259 7.065926 4.853078 7.859229 2.164888 0.000000 6.521087 11.032150 10.317274 10.227656 3.459526 5.577770 5.860464 3.651831 6.683462 1.233964 1.230760 0.000000 4.650224 8.599983 7.846788 7.804241 2.349014 3.678893 3.959342 2.393611 5.392128 2.745293 3.577096 2.473140 0.000000 6.438476 9.625340 8.435653 8.087886 1.453349 6.772444 2.380061 2.696393 2.400274 3.763525 5.708779 4.591627 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1615,-1.8868,2.3834;6.2189,-.2872,-.0777;5.1903,1.18,-1.3047;5.0522,1.2849,.8633;-2.7338,1.3101,.5576;.5726,-3.0003,-.3378;-.5525,2.701,.0953;-2.6145,1.2448,-1.6963;-1.6799,4.5688,-.4771;-5.0359,-.1725,-.4842;-5.6141,-2.2249,-.1102;-4.7586,-1.3607,-.2998;-2.359,-.7803,-.4461;-2.8937,2.7542,.5205;-.7136,-2.5282,-.33;-3.3592,-1.7498,-.3103;-1.0271,-1.1734,-.453;-1.7141,-3.4961,-.2055;-2.62,.6891,-.62;1.6374,-2.109,-.2981;-3.0378,-3.1049,-.1937;3.8526,-.4558,-.2245;-3.1824,3.201,1.9437;2.0528,-1.5531,.9141;2.3302,-1.8369,-1.4705;-1.6447,3.4402,-.0246;3.1672,-.7263,.9567;3.4441,-1.0073,-1.4378;5.0648,.4293,-.1847;.7048,3.2464,-.4233;1.7475,2.1686,-.2541;-3.7185,2.9987,-.1491;-.2482,-.4283,-.5544;-1.4383,-4.5387,-.1161;-3.8259,-3.8382,-.0967;-2.3543,2.9366,2.6044;-4.0955,2.7199,2.2972;-3.3242,4.2827,1.9625;1.9825,-2.2777,-2.3959;3.4815,-.2914,1.8955;3.9805,-.7862,-2.3513;.9397,4.1491,.1432;.5475,3.512,-1.47;1.4722,1.2684,-.8078;1.8739,1.9082,.7986;2.7061,2.5269,-.6366; 0.1919218 0.0915050 0.0702263 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= 780 RedAO= T EigKep= 1.26D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.79D-07 NBFU= 775 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= 802 802 802 802 802 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.58865776350 -2074.58865776378 -0.000000000278 -2074.58865776 2 2.067698124675e+03 -1.172586340337e+04 4.159710991413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14248 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 4.05D+02 1.12D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.03D+02 2.90D+00. 138 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 6.61D-01 9.15D-02. 138 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 4.23D-03 4.28D-03. 138 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 2.24D-05 3.98D-04. 130 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.42D-08 1.46D-05. 73 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 7.12D-11 5.41D-07. 3 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 1.02D-13 2.23D-08. 1 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 9.26D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 897 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.277 19.027 384.819 -23.012 -10.201 324.372 483.625 20.489 420.720 -24.762 -16.879 356.686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82685.200S 2023-03-30T01:09:54.000 -101.57277 -24.72542 -24.72465 -24.72084 -19.19938 -19.19375 -19.18330 -19.17937 -19.17862 -19.14174 -19.13125 -14.57460 -10.44233 -10.33905 -10.32206 -10.27909 -10.27037 -10.26097 -10.25788 -10.25445 -10.23656 -10.22846 -10.22030 -10.21349 -10.21125 -10.20876 -10.20497 -10.20200 -10.20155 -10.17169 -10.15900 -9.48748 -7.25220 -7.24230 -7.24181 -1.32893 -1.25470 -1.24309 -1.23786 -1.14314 -1.12236 -1.11883 -1.07889 -1.05203 -1.03958 -0.92070 -0.91064 -0.86986 -0.83533 -0.82296 -0.80412 -0.79438 -0.77412 -0.76649 -0.74018 -0.71394 -0.68893 -0.67396 -0.65630 -0.64860 -0.64080 -0.62310 -0.61316 -0.60778 -0.60604 -0.59035 -0.58141 -0.57599 -0.57458 -0.55885 -0.54889 -0.53655 -0.52804 -0.52138 -0.51657 -0.50592 -0.50177 -0.49139 -0.48957 -0.48526 -0.47954 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2.62329 2.63753 2.65687 2.65931 2.66319 2.66995 2.67750 2.68834 2.70626 2.71520 2.72376 2.73021 2.73625 2.74028 2.75006 2.76128 2.76392 2.77079 2.77763 2.78630 2.78959 2.79766 2.80343 2.81042 2.81315 2.82220 2.82804 2.84294 2.84333 2.85618 2.86094 2.86365 2.86964 2.88445 2.88598 2.89582 2.91202 2.91768 2.92574 2.92946 2.94307 2.95261 2.96837 2.97327 2.98588 2.99553 3.00393 3.01861 3.04238 3.05209 3.06019 3.06970 3.07254 3.09916 3.10797 3.11053 3.12985 3.14191 3.15724 3.18764 3.19402 3.20157 3.20439 3.20755 3.23002 3.24606 3.27639 3.27920 3.30177 3.31163 3.32293 3.33515 3.34082 3.34211 3.35855 3.36927 3.37340 3.39567 3.44810 3.45510 3.51827 3.52996 3.56240 3.56959 3.59196 3.60625 3.61380 3.64112 3.65494 3.67619 3.68443 3.70844 3.74237 3.74930 3.75840 3.75941 3.77157 3.77626 3.80179 3.81211 3.82201 3.82375 3.82652 3.82922 3.83434 3.85091 3.85899 3.90834 3.91062 3.91985 3.96220 3.99422 4.03759 4.05828 4.08088 4.09553 4.10116 4.11551 4.13445 4.16030 4.16554 4.18858 4.19205 4.20163 4.23178 4.24696 4.29790 4.32728 4.53321 4.69169 4.73815 4.82656 4.84024 4.90429 4.92389 4.98513 5.02752 5.07278 5.07651 5.09499 5.11310 5.13415 5.17695 5.20818 5.22330 5.25086 5.38114 5.39442 5.42703 5.58061 5.68968 5.73345 5.86103 5.89884 5.90196 6.24381 6.33295 6.35880 6.38317 6.38911 6.40826 6.41539 6.48883 6.72144 6.75043 9.81801 23.47367 23.58909 23.61563 23.79755 23.84387 23.85936 23.87971 23.90566 23.91417 23.93491 23.94135 23.97005 24.00890 24.01626 24.02682 24.07096 24.09877 24.15991 24.16890 26.00137 26.29479 26.80383 35.40055 49.88361 49.90510 49.92136 49.96854 49.98472 49.99937 50.00384 66.75589 66.76145 66.82419 215.81958 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 0.293467 -0.069838 -0.096341 -0.113162 0.217298 0.026278 -0.056601 -0.183819 -0.376184 -0.074556 -0.052405 -0.149597 0.708695 -0.154223 -0.713263 0.254664 0.300749 -0.376441 -0.614781 -1.594124 -0.328871 -0.625621 -0.456306 1.091907 -0.180497 0.194782 0.117633 -0.147990 0.846641 -0.147910 -0.476623 0.237968 0.249949 0.185471 0.200629 0.187950 0.180362 0.191584 0.188545 0.191371 0.186624 0.203552 0.204053 0.169832 0.179406 0.179746 -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 23 24 25 26 27 28 29 30 31 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C 0.293467 -0.069838 -0.096341 -0.113162 0.217298 0.026278 -0.056601 -0.183819 -0.376184 -0.074556 -0.052405 -0.149597 0.708695 0.083745 -0.713263 0.254664 0.550698 -0.190970 -0.614781 -1.594124 -0.128242 -0.625621 0.103590 1.091907 0.008048 0.194782 0.309004 0.038634 0.846641 0.259694 0.052360 0.00000 2.86334501e+00 -1.87170133e+00 6.13664862e-01 4.78276545e+02 1.90273421e+01 3.84819166e+02 -2.30118418e+01 -1.02006602e+01 3.24372424e+02 -0.0019 -0.0015 0.0013 4.6607 6.3091 10.6449 17.7745 22.3087 30.3317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3289 22.2268 30.2383 38.3200 43.9354 48.6942 54.4177 62.9375 71.7841 87.7184 97.8799 100.5979 107.2306 134.8940 147.4859 149.4316 158.8009 163.6753 182.9708 204.4462 230.3372 241.8043 246.4281 256.7128 280.1107 291.0342 299.2764 310.4113 322.7941 329.0253 359.6805 374.1223 386.9398 392.6792 401.8239 431.7627 447.0714 460.4337 483.7147 508.9340 526.7960 530.8949 562.0880 578.8054 610.1253 636.2104 649.8353 651.5723 664.5082 680.2846 704.7145 711.1166 741.7616 755.5527 757.8691 762.9582 785.6254 824.0348 837.0991 848.2818 858.2161 863.4630 865.7065 883.5737 886.2981 904.2879 909.3356 928.2893 966.6901 986.7599 992.2327 1012.5703 1043.1522 1043.8999 1068.8090 1074.3381 1078.9631 1093.8010 1095.5623 1133.9197 1144.2048 1151.4100 1166.7806 1172.7834 1178.1482 1206.9423 1249.5460 1267.3199 1283.7295 1285.9441 1301.1278 1310.5115 1311.9506 1326.6885 1328.8148 1330.7926 1365.1801 1373.9960 1395.5589 1405.6583 1422.9322 1428.4090 1439.4669 1467.9914 1470.5339 1476.8951 1479.8306 1487.2036 1501.1293 1515.3824 1520.1153 1614.4935 1617.4099 1636.9387 1643.9469 1704.9248 1719.2677 3042.0512 3048.4162 3066.9294 3106.0325 3106.8262 3114.7164 3128.4645 3129.2778 3130.7404 3201.1371 3204.6229 3212.4713 3216.2620 3219.1445 3231.3965 6.2404 10.5462 12.6025 8.7185 12.2724 7.5129 6.1798 6.2809 5.3213 5.7764 3.0134 6.7991 5.0599 2.9519 7.9349 10.8187 6.1066 6.2817 7.6152 4.0127 4.6461 2.1667 1.7943 7.0544 1.6276 4.2689 6.3759 5.0763 8.4300 11.1557 7.9661 7.0982 5.2877 6.6623 3.6712 9.2634 3.8783 3.4838 7.0062 7.8721 8.3772 6.1498 7.7752 9.1786 8.3075 4.3750 8.0791 4.3893 4.0129 7.0917 9.8581 5.2101 5.7206 5.1786 5.2545 5.4106 6.9467 5.9271 1.1104 1.5583 3.0311 3.1395 3.9374 2.6363 5.0837 1.5158 1.6643 3.1463 4.8271 1.4024 1.3320 2.2814 6.5642 3.4200 6.7887 4.1849 3.3978 2.1656 5.8908 2.1769 2.4588 2.3703 1.3207 1.5204 1.7225 2.8308 3.4728 3.3966 2.0213 2.9006 1.1117 3.0286 2.0380 6.4969 1.7041 4.0551 2.1568 2.3897 1.2780 1.2460 1.3980 3.3044 3.8742 1.0365 1.0489 1.0639 1.0599 7.7064 1.0933 2.9864 3.0787 7.1952 6.8607 7.5005 6.1442 10.9608 12.7188 1.0349 1.0343 1.0574 1.1063 1.0887 1.1013 1.1088 1.1021 1.1035 1.0927 1.0901 1.0918 1.0964 1.0932 1.0948 0.0011 0.0031 0.0068 0.0075 0.0140 0.0105 0.0108 0.0147 0.0162 0.0262 0.0170 0.0405 0.0343 0.0316 0.1017 0.1423 0.0907 0.0992 0.1502 0.0988 0.1452 0.0746 0.0642 0.2739 0.0752 0.2130 0.3365 0.2882 0.5175 0.7116 0.6072 0.5854 0.4665 0.6053 0.3492 1.0174 0.4567 0.4351 0.9659 1.2013 1.3697 1.0212 1.4473 1.8117 1.8220 1.0433 2.0101 1.0979 1.0440 1.9337 2.8845 1.5523 1.8545 1.7418 1.7782 1.8556 2.5261 2.3713 0.4584 0.6607 1.3154 1.3791 1.7386 1.2127 2.3528 0.7303 0.8108 1.5974 2.6577 0.8045 0.7727 1.3782 4.2085 2.1958 4.5692 2.8459 2.3306 1.5266 4.1658 1.6491 1.8966 1.8515 1.0593 1.2321 1.4087 2.4296 3.1947 3.2142 1.9626 2.8261 1.1089 3.0646 2.0667 6.7375 1.7728 4.2313 2.3683 2.6581 1.4665 1.4506 1.6677 3.9724 4.7297 1.3160 1.3364 1.3672 1.3675 10.0426 1.4516 4.0405 4.1916 11.0501 10.5745 11.8415 9.7835 18.7717 22.1505 5.6429 5.6628 5.8602 6.2883 6.1912 6.2948 6.3936 6.3585 6.3723 6.5975 6.5959 6.6386 6.6822 6.6749 6.7355 1.9409 1.0050 0.3077 1.4090 1.1962 2.5882 0.4579 0.1098 1.4153 6.7187 0.7000 2.7550 5.4827 2.1157 2.8676 2.1569 2.1023 0.6882 2.5641 2.6394 0.8281 5.2800 2.8000 6.7800 1.8577 2.8010 13.3785 3.9909 7.7138 9.0370 19.7103 11.0976 11.0654 7.8094 15.4949 6.8148 7.6874 6.3278 5.6190 7.8395 3.1392 17.2532 15.2470 0.4969 15.5217 15.1348 56.8480 8.2274 19.0175 2.8684 62.3008 25.6817 0.3411 35.1104 12.5764 4.0163 83.6224 4.4106 2.5767 42.9201 109.8336 54.9136 54.9091 18.8450 20.0801 70.9314 58.5134 31.4682 87.3362 1.1862 0.5605 55.3972 733.1087 43.4788 237.3514 255.0307 244.0845 276.7919 262.4892 19.9986 372.7525 49.0576 11.9722 11.3957 4.4770 524.8162 1147.0122 345.5357 737.0325 535.5611 9.2058 513.7853 80.2846 41.8589 8.4585 732.2604 47.8324 75.0873 10.4827 26.7600 4.0230 65.7624 145.2353 12.4665 23.5031 4.4770 0.6052 663.9837 22.0033 104.4240 109.4856 181.2253 185.3409 116.3009 27.7700 642.7020 708.1230 19.1451 12.7241 24.7178 0.5057 2.0254 30.3600 53.5978 23.0651 13.8792 10.2715 0.1300 0.1400 0.9730 4.4279 8.7359 -0.07 -0.01 -0.05 -0.01 0.01 0.17 0.08 -0.01 0.08 -0.05 0.03 0.07 0.07 -0.00 0.06 -0.00 0.03 -0.09 0.04 -0.01 -0.13 -0.16 -0.00 0.05 -0.01 -0.02 -0.07 -0.03 -0.01 0.20 -0.01 -0.06 -0.02 -0.02 -0.03 0.07 -0.03 -0.00 0.02 0.08 -0.00 0.07 -0.01 0.01 -0.06 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.07 -0.05 -0.00 0.05 -0.01 0.03 -0.05 0.00 -0.02 -0.04 -0.00 0.02 0.04 0.22 0.00 0.10 -0.04 0.01 -0.03 0.03 0.05 -0.02 0.03 -0.01 -0.05 -0.04 0.01 0.01 0.03 0.04 0.02 0.00 0.01 0.09 0.00 -0.02 -0.22 0.03 0.02 -0.21 0.01 0.00 0.15 -0.03 0.02 -0.01 0.02 -0.00 -0.10 0.01 -0.03 -0.04 0.29 -0.00 0.02 0.26 0.01 0.19 0.23 0.00 0.11 0.05 0.06 -0.04 -0.06 -0.00 0.03 0.05 0.05 0.03 0.01 0.02 -0.29 -0.06 -0.09 -0.23 0.03 -0.03 -0.13 0.09 0.09 -0.19 0.01 0.01 -0.27 -0.02 -0.16 -0.11 -0.01 0.02 0.14 0.05 0.03 0.10 -0.07 0.00 0.09 -0.04 0.03 -0.08 0.02 -0.00 -0.18 -0.03 0.01 -0.01 0.07 -0.01 -0.07 0.01 0.02 -0.06 0.01 -0.00 -0.02 0.05 0.08 0.50 0.03 0.04 0.20 0.02 0.01 -0.03 -0.05 0.02 -0.12 0.02 0.00 -0.09 0.03 0.02 0.10 0.02 -0.00 -0.12 0.02 0.01 0.03 0.02 0.01 -0.06 0.02 -0.01 -0.12 0.02 0.03 0.13 0.00 0.01 0.01 -0.13 0.05 -0.14 -0.01 -0.07 -0.08 0.03 0.06 -0.09 -0.02 0.02 -0.06 -0.02 -0.06 -0.02 0.03 0.07 -0.03 -0.01 0.02 0.08 -0.00 0.00 0.04 -0.03 -0.03 0.04 -0.01 0.01 -0.17 0.02 -0.01 -0.20 0.02 0.02 0.05 0.03 0.04 0.23 -0.17 0.06 -0.09 -0.15 0.05 -0.19 -0.14 0.05 -0.17 0.05 0.11 -0.12 -0.03 -0.11 0.01 0.04 0.12 -0.01 0.00 -0.02 0.08 0.03 0.04 0.05 -0.03 0.00 -0.01 -0.07 -0.07 0.03 -0.01 -0.03 0.08 -0.24 0.36 -0.12 0.07 -0.11 0.03 0.15 -0.10 -0.02 0.10 -0.05 -0.02 -0.04 -0.05 -0.00 0.02 0.02 -0.07 -0.03 -0.04 0.05 -0.01 0.02 -0.00 -0.01 0.00 0.17 -0.01 -0.05 -0.03 0.03 -0.03 0.17 0.01 -0.03 0.05 -0.00 -0.01 -0.05 -0.04 -0.05 0.04 0.02 0.01 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.09 0.03 -0.00 -0.02 -0.02 -0.01 -0.02 0.02 0.02 -0.05 0.03 -0.02 0.01 0.07 -0.03 -0.02 -0.07 -0.10 0.05 -0.08 0.15 -0.07 0.15 -0.12 -0.01 -0.03 -0.03 0.10 -0.05 0.12 -0.06 0.17 -0.15 0.00 0.10 -0.07 -0.00 -0.03 -0.02 0.08 -0.02 -0.02 0.06 -0.02 -0.02 0.03 -0.01 0.01 -0.12 0.05 0.00 -0.01 0.04 -0.02 0.05 -0.09 -0.12 0.06 -0.08 -0.11 0.01 -0.07 -0.10 0.08 0.23 -0.22 0.00 -0.13 0.21 -0.07 0.26 -0.27 0.03 -0.04 -0.04 0.10 -0.02 0.01 0.08 -0.01 -0.01 0.03 -0.03 -0.04 0.05 -0.02 -0.01 0.07 0.11 -0.01 0.01 0.09 -0.16 -0.01 0.20 -0.05 0.04 0.21 -0.10 0.04 -0.12 0.05 -0.00 -0.00 0.13 -0.02 -0.08 -0.04 -0.00 -0.18 -0.01 -0.00 0.00 -0.01 -0.08 -0.10 -0.06 0.08 -0.03 -0.11 -0.07 -0.06 -0.07 0.01 -0.08 0.03 0.04 -0.08 0.06 -0.05 -0.01 0.09 0.01 -0.04 -0.01 0.01 -0.06 0.08 0.04 0.02 0.05 -0.02 -0.13 0.02 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/C #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 lactofen CONF135 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 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3423.9025139451 46 46 46 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 -0.0584118680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.847496 0.000000 6.264024 2.171607 0.000000 5.244826 2.172101 2.174844 0.000000 5.359811 9.116245 8.141018 7.792064 0.000000 2.998627 6.269789 6.303441 6.314532 5.505795 0.000000 5.405686 7.403475 6.103564 5.831664 2.627971 5.827422 0.000000 6.380411 9.110249 7.814938 8.082855 2.257998 5.479426 3.095582 0.000000 7.611222 9.280652 7.705072 7.609317 3.577718 7.898367 2.255466 3.661831 0.000000 7.040619 11.262736 10.347828 10.281549 2.929731 6.282741 5.356663 3.056269 5.808845 0.000000 7.227848 11.990714 11.391063 11.271115 4.608572 6.239259 7.065926 4.853078 7.859229 2.164888 0.000000 6.521087 11.032150 10.317274 10.227656 3.459526 5.577770 5.860464 3.651831 6.683462 1.233964 1.230760 0.000000 4.650224 8.599983 7.846788 7.804241 2.349014 3.678893 3.959342 2.393611 5.392128 2.745293 3.577096 2.473140 0.000000 6.438476 9.625340 8.435653 8.087886 1.453349 6.772444 2.380061 2.696393 2.400274 3.763525 5.708779 4.591627 3.703103 0.000000 3.360066 7.290136 7.039677 7.014901 4.427376 1.370127 5.248970 4.440238 7.163963 4.924948 4.914806 4.210235 2.403297 5.777508 0.000000 5.264180 9.691906 9.092071 9.018781 3.241535 4.125899 5.277471 3.382739 6.540046 2.308579 2.313165 1.452596 1.399509 4.603567 2.757745 0.000000 3.653024 7.309695 6.702263 6.688405 3.178356 2.431048 3.941721 3.148520 5.779206 4.131935 4.718456 3.739329 1.388678 4.456198 1.396037 2.406435 0.000000 4.190681 8.558455 8.411029 8.353702 4.972122 2.343572 6.312243 5.050668 8.069531 4.707238 4.103044 3.719926 2.801648 6.401924 1.397632 2.401392 2.434795 0.000000 5.473183 8.909194 7.855619 7.836985 1.336145 4.887137 2.972208 1.211314 3.994502 2.568527 4.209082 2.979581 1.502531 2.374900 3.750933 2.567202 2.456431 4.302148 0.000000 2.732414 4.935333 4.945032 4.952573 5.615163 1.389263 5.299692 5.593038 7.458481 6.951112 7.254937 6.439692 4.214119 6.697121 2.388362 5.009508 2.828301 3.628472 5.104778 0.000000 5.075417 9.676798 9.343267 9.264815 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2.538870 3.882834 4.114160 5.293554 2.952269 3.077559 4.146864 3.746556 3.840351 5.394459 3.798587 3.288889 4.894086 0.000000 4.476479 8.758430 8.834833 8.774984 6.028276 2.541511 7.296717 6.109704 9.117763 5.669307 4.773948 4.599724 3.883483 7.463812 2.147744 3.391887 3.406967 1.082091 5.383271 3.923873 2.149404 6.684017 8.196710 4.707704 4.830728 7.982037 6.074193 6.168929 8.183934 8.080533 7.426670 7.874783 4.301553 0.000000 5.901904 10.653993 10.389050 10.295042 5.303355 4.484001 7.315234 5.464660 8.684847 3.879618 2.408452 2.655036 3.409419 6.686468 3.384737 2.150516 3.880824 2.142009 4.714251 5.733960 1.080778 8.391446 7.357086 6.387590 6.617394 7.598508 7.726312 7.916114 9.862236 8.415771 8.195614 6.837944 4.963510 2.488233 0.000000 5.972915 9.543952 8.676854 7.785678 2.641754 7.243664 3.097958 4.628829 3.551666 5.137818 6.681076 5.716798 4.808456 2.160256 6.416138 5.609623 5.291653 7.048799 3.939349 7.058081 6.693041 7.618206 1.091829 6.514378 7.831722 2.769230 6.827751 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0.1919218 0.0915050 0.0702263 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= 780 RedAO= T EigKep= 1.26D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.79D-07 NBFU= 775 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= 802 802 802 802 802 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.58865776376 -2074.58865776387 -0.000000000114 -2074.58865776 2 2.067698124903e+03 -1.172586340509e+04 4.159710992898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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. PT869S 2023-03-30T01:12:06.000 -101.57277 -24.72542 -24.72465 -24.72084 -19.19938 -19.19375 -19.18330 -19.17937 -19.17862 -19.14174 -19.13125 -14.57460 -10.44233 -10.33905 -10.32206 -10.27909 -10.27037 -10.26097 -10.25788 -10.25445 -10.23656 -10.22846 -10.22030 -10.21349 -10.21125 -10.20876 -10.20497 -10.20200 -10.20155 -10.17169 -10.15900 -9.48748 -7.25220 -7.24230 -7.24181 -1.32893 -1.25470 -1.24309 -1.23786 -1.14314 -1.12236 -1.11883 -1.07889 -1.05203 -1.03958 -0.92070 -0.91064 -0.86986 -0.83533 -0.82296 -0.80412 -0.79438 -0.77412 -0.76649 -0.74018 -0.71394 -0.68893 -0.67396 -0.65630 -0.64860 -0.64080 -0.62310 -0.61316 -0.60778 -0.60604 -0.59035 -0.58141 -0.57599 -0.57458 -0.55885 -0.54889 -0.53655 -0.52804 -0.52138 -0.51657 -0.50592 -0.50177 -0.49139 -0.48957 -0.48526 -0.47954 -0.47436 -0.46579 -0.45925 -0.45578 -0.44998 -0.44572 -0.44385 -0.44260 -0.43461 -0.43123 -0.42728 -0.42585 -0.41404 -0.40850 -0.40616 -0.39985 -0.39301 -0.39214 -0.38880 -0.38201 -0.37428 -0.36823 -0.36341 -0.36110 -0.35478 -0.34782 -0.34435 -0.33954 -0.33534 -0.32375 -0.32080 -0.31741 -0.29791 -0.28880 -0.28471 -0.27280 -0.26854 -0.11746 -0.05252 -0.04954 -0.03869 -0.02592 -0.01657 -0.01275 -0.00524 0.00243 0.01471 0.01667 0.02346 0.02949 0.03058 0.03442 0.03647 0.04538 0.04765 0.04921 0.05109 0.05380 0.05483 0.06110 0.06663 0.07214 0.07373 0.07717 0.07992 0.08074 0.08739 0.08805 0.09124 0.09468 0.09536 0.09904 0.10273 0.10720 0.10779 0.11134 0.11349 0.11591 0.11658 0.11926 0.12463 0.12567 0.12706 0.12941 0.13428 0.13758 0.14019 0.14319 0.14448 0.14582 0.15131 0.15572 0.15587 0.16073 0.16246 0.16429 0.16492 0.16941 0.17164 0.17704 0.17865 0.18021 0.18247 0.18421 0.18771 0.18897 0.19119 0.19508 0.19688 0.19991 0.20269 0.20451 0.20566 0.20682 0.20765 0.21188 0.21334 0.21540 0.21942 0.22288 0.22662 0.22928 0.22986 0.23238 0.23292 0.23458 0.23611 0.23835 0.24009 0.24447 0.24642 0.24972 0.25169 0.25489 0.25548 0.25740 0.26023 0.26172 0.26352 0.26800 0.26928 0.27126 0.27567 0.27797 0.27874 0.28254 0.28510 0.28689 0.29052 0.29299 0.29485 0.29694 0.30084 0.30321 0.30503 0.31102 0.31524 0.31898 0.32205 0.32582 0.32667 0.32865 0.33494 0.33571 0.33883 0.34416 0.34747 0.34927 0.35225 0.35296 0.35776 0.35899 0.36217 0.36343 0.36912 0.37277 0.37501 0.37732 0.37963 0.38087 0.38609 0.38729 0.39320 0.39722 0.39859 0.40218 0.40614 0.41006 0.41196 0.41554 0.42246 0.42733 0.43396 0.43857 0.44203 0.44664 0.45077 0.45604 0.45821 0.46025 0.46483 0.47172 0.47346 0.48047 0.48434 0.49042 0.49871 0.50128 0.50872 0.51016 0.51489 0.51744 0.52616 0.53304 0.53707 0.54093 0.54131 0.54810 0.55324 0.56194 0.56594 0.57112 0.57448 0.57681 0.58073 0.59854 0.60040 0.60304 0.60818 0.61175 0.61484 0.62060 0.62544 0.62910 0.63301 0.63542 0.64189 0.64859 0.65689 0.66268 0.66610 0.66778 0.67248 0.67364 0.67976 0.68380 0.68769 0.69462 0.69624 0.70495 0.70809 0.71003 0.71264 0.71427 0.72150 0.72399 0.72676 0.73667 0.73818 0.74246 0.74900 0.75281 0.75457 0.75628 0.77315 0.77864 0.77974 0.78485 0.79575 0.80191 0.81226 0.81859 0.82333 0.82998 0.84486 0.84808 0.85058 0.85591 0.86406 0.87164 0.87748 0.88139 0.88503 0.89251 0.89387 0.89886 0.91445 0.92091 0.92460 0.93575 0.94415 0.94765 0.95571 0.95687 0.96338 0.97656 0.98318 0.98768 0.99350 0.99643 1.01202 1.02098 1.02400 1.02639 1.03445 1.03884 1.04505 1.05125 1.05325 1.06401 1.06811 1.07379 1.08086 1.08679 1.09139 1.09820 1.10522 1.11340 1.11986 1.12456 1.13919 1.14602 1.15338 1.16502 1.17004 1.17170 1.18517 1.19287 1.19548 1.20522 1.21608 1.21947 1.22749 1.24541 1.24727 1.25709 1.26124 1.26671 1.27171 1.27362 1.28254 1.28501 1.29727 1.30417 1.31809 1.32325 1.33380 1.34095 1.34169 1.35233 1.35971 1.37337 1.37838 1.39177 1.40526 1.40768 1.41165 1.41854 1.43352 1.44097 1.44646 1.45216 1.45610 1.46218 1.47072 1.47995 1.49574 1.50228 1.50653 1.51667 1.52376 1.52544 1.53044 1.53529 1.53559 1.54412 1.54789 1.55241 1.55478 1.55747 1.56161 1.57336 1.57801 1.57855 1.58615 1.59615 1.59911 1.60387 1.60726 1.61606 1.62420 1.63396 1.64157 1.64191 1.65522 1.65690 1.66962 1.68100 1.68478 1.69083 1.69574 1.69960 1.70787 1.71067 1.71672 1.72431 1.73149 1.73862 1.74501 1.75086 1.75497 1.76640 1.77164 1.78640 1.79172 1.80105 1.80906 1.82605 1.83249 1.85129 1.86032 1.87190 1.88095 1.88704 1.89524 1.89734 1.90803 1.91479 1.92162 1.92487 1.93228 1.93739 1.94840 1.95275 1.96289 1.96597 1.97737 1.98441 1.99055 1.99772 2.00961 2.01451 2.02726 2.03196 2.03883 2.04704 2.06371 2.07182 2.08741 2.09321 2.09753 2.10888 2.11684 2.13261 2.14139 2.15075 2.16091 2.16984 2.17363 2.19349 2.20408 2.21744 2.22579 2.22981 2.23849 2.24434 2.26527 2.28425 2.29280 2.31160 2.31483 2.31977 2.32252 2.33493 2.35666 2.36427 2.37297 2.41096 2.42875 2.44966 2.48101 2.48596 2.48839 2.50500 2.52582 2.53585 2.53941 2.54750 2.55816 2.56194 2.57096 2.58727 2.59979 2.61266 2.62329 2.63753 2.65687 2.65931 2.66319 2.66995 2.67750 2.68834 2.70626 2.71520 2.72376 2.73021 2.73625 2.74028 2.75006 2.76128 2.76392 2.77079 2.77763 2.78630 2.78959 2.79766 2.80343 2.81042 2.81315 2.82220 2.82804 2.84294 2.84333 2.85618 2.86094 2.86365 2.86964 2.88445 2.88598 2.89582 2.91202 2.91768 2.92574 2.92946 2.94307 2.95261 2.96837 2.97327 2.98588 2.99553 3.00393 3.01861 3.04238 3.05209 3.06019 3.06970 3.07254 3.09916 3.10797 3.11053 3.12985 3.14191 3.15724 3.18764 3.19402 3.20157 3.20439 3.20755 3.23002 3.24606 3.27639 3.27920 3.30177 3.31163 3.32293 3.33515 3.34082 3.34211 3.35855 3.36927 3.37340 3.39567 3.44810 3.45510 3.51827 3.52996 3.56240 3.56959 3.59196 3.60625 3.61380 3.64112 3.65494 3.67619 3.68443 3.70844 3.74237 3.74930 3.75840 3.75941 3.77157 3.77626 3.80179 3.81211 3.82201 3.82375 3.82652 3.82922 3.83434 3.85091 3.85899 3.90834 3.91062 3.91985 3.96220 3.99422 4.03759 4.05828 4.08088 4.09553 4.10116 4.11551 4.13445 4.16030 4.16554 4.18858 4.19205 4.20163 4.23178 4.24696 4.29790 4.32728 4.53321 4.69169 4.73815 4.82656 4.84024 4.90429 4.92389 4.98513 5.02752 5.07278 5.07651 5.09499 5.11310 5.13415 5.17695 5.20818 5.22330 5.25086 5.38114 5.39442 5.42703 5.58061 5.68968 5.73345 5.86103 5.89884 5.90196 6.24381 6.33295 6.35880 6.38317 6.38911 6.40826 6.41539 6.48883 6.72144 6.75043 9.81801 23.47367 23.58909 23.61563 23.79755 23.84387 23.85936 23.87971 23.90566 23.91417 23.93491 23.94135 23.97005 24.00890 24.01626 24.02682 24.07096 24.09877 24.15991 24.16890 26.00137 26.29479 26.80383 35.40055 49.88361 49.90510 49.92136 49.96854 49.98472 49.99937 50.00384 66.75589 66.76145 66.82419 215.81958 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 0.293467 -0.069838 -0.096341 -0.113162 0.217298 0.026278 -0.056601 -0.183819 -0.376184 -0.074556 -0.052405 -0.149597 0.708695 -0.154223 -0.713263 0.254664 0.300749 -0.376441 -0.614781 -1.594124 -0.328871 -0.625622 -0.456306 1.091907 -0.180497 0.194782 0.117633 -0.147990 0.846641 -0.147910 -0.476623 0.237968 0.249949 0.185471 0.200629 0.187950 0.180362 0.191584 0.188545 0.191371 0.186624 0.203552 0.204053 0.169832 0.179406 0.179746 -0.00000 7.2779 -4.7574 1.5598 8.8337 -234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803 -33.0453 13.1447 19.9006 3.3074 -17.0942 16.8803 188.2651 -110.9701 5.7266 23.1143 41.2999 34.7347 43.8845 4.3500 30.5671 -23.6510 -13738.9442 -5860.6573 -1290.0425 -426.3889 -168.9092 409.3757 172.7993 -85.9630 36.7947 -2821.4248 -2041.1113 -1122.6524 112.7286 -121.7584 -3.7420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-30T00:00:00.000 0 Wavefunction lactofen CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5886578 RMSD=6.512e-10 Dipole=-2.2989855,2.4959319,0.7507227 Quadrupole=-21.2045161,8.1166973,13.0878187,10.0330422,9.6526797,-15.7113464 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.6323808947 1.9693217534 2.452855003 0 -5.9262942918 1.8362031378 -0.0270579986 0 -5.2996251337 0.2278752071 -1.3448003609 0 -5.1955854902 -0.0291583973 0.8122943512 0 2.3323283219 -1.9995281557 0.4068080971 0 0.2224639317 3.0482828157 -0.2111354607 0 -0.1287625466 -2.7675313305 -0.1025386 0 2.2366354479 -1.7806755618 -1.8385208681 0 0.4914055294 -4.8242636793 -0.7898295911 0 4.9356279028 -1.0895043306 -0.5821363003 0 6.0127237716 0.7266713077 -0.1045256835 0 4.9670243224 0.1180008847 -0.3299219038 0 2.4988225897 0.1704826472 -0.4770463154 0 2.1225615033 -3.4328544617 0.2893488725 0 1.3478015634 2.2674522942 -0.245300031 0 3.7111254325 0.8473483418 -0.3015452506 0 1.3093304082 0.8864107072 -0.4457046779 0 2.5600751826 2.943345356 -0.0811751543 0 2.3806720947 -1.3052332737 -0.7337627735 0 -1.0329906547 2.4534197384 -0.2063267248 0 3.7421120457 2.2310225208 -0.1074534557 0 -3.593887254 1.4106710228 -0.1944635279 0 2.2870765496 -4.0166365094 1.6823495281 0 -1.5769061127 1.9535258721 0.9790250193 0 -1.7703637623 2.4305814175 -1.3828848961 0 0.7416248112 -3.7503289255 -0.276289105 0 -2.8639994087 1.433299335 0.9908319707 0 -3.0576307178 1.9080884937 -1.3811336666 0 -4.9903004873 0.858965379 -0.1874393805 0 -1.4822794756 -2.9485626372 -0.6340261171 0 -2.2193673188 -1.6537869181 -0.3932951271 0 2.8598690882 -3.8397404942 -0.4029835257 0 0.3676492994 0.3686397511 -0.5774878132 0 2.5562514634 4.0150651817 0.0682335581 0 4.6895909763 2.7353112107 0.0192678393 0 1.5516582504 -3.5893027149 2.3669194424 0 3.2916358077 -3.8017964442 2.0498262698 0 2.1512302503 -5.098531295 1.6406437093 0 -1.3213340514 2.8203589969 -2.2873454124 0 -3.2792893553 1.0401297265 1.9085397424 0 -3.6312164958 1.8806535204 -2.298415225 0 -1.9382300728 -3.792934042 -0.1144248976 0 -1.3957010992 -3.1864187772 -1.6955317434 0 -1.7250011661 -0.8226512753 -0.9007304363 0 -2.2774152044 -1.4291200808 0.673475451 0 -3.2368484007 -1.7369554524 -0.7824542887 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6324,1.9693,2.4529;-5.9263,1.8362,-.0271;-5.2996,.2279,-1.3448;-5.1956,-.0292,.8123;2.3323,-1.9995,.4068;.2225,3.0483,-.2111;-.1288,-2.7675,-.1025;2.2366,-1.7807,-1.8385;.4914,-4.8243,-.7898;4.9356,-1.0895,-.5821;6.0127,.7267,-.1045;4.967,.118,-.3299;2.4988,.1705,-.477;2.1226,-3.4329,.2893;1.3478,2.2675,-.2453;3.7111,.8473,-.3015;1.3093,.8864,-.4457;2.5601,2.9433,-.0812;2.3807,-1.3052,-.7338;-1.033,2.4534,-.2063;3.7421,2.231,-.1075;-3.5939,1.4107,-.1945;2.2871,-4.0166,1.6824;-1.5769,1.9535,.979;-1.7704,2.4306,-1.3829;.7416,-3.7503,-.2763;-2.864,1.4333,.9908;-3.0576,1.9081,-1.3811;-4.9903,.859,-.1874;-1.4823,-2.9486,-.634;-2.2194,-1.6538,-.3933;2.8599,-3.8397,-.403;.3676,.3686,-.5775;2.5563,4.0151,.0682;4.6896,2.7353,.0193;1.5517,-3.5893,2.3669;3.2916,-3.8018,2.0498;2.1512,-5.0985,1.6406;-1.3213,2.8204,-2.2873;-3.2793,1.0401,1.9085;-3.6312,1.8807,-2.2984;-1.9382,-3.7929,-.1144;-1.3957,-3.1864,-1.6955;-1.725,-.8227,-.9007;-2.2774,-1.4291,.6735;-3.2368,-1.737,-.7825; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/C #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 lactofen CONF135 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 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3423.9025139451 46 46 46 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 -0.0584118680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.847496 0.000000 6.264024 2.171607 0.000000 5.244826 2.172101 2.174844 0.000000 5.359811 9.116245 8.141018 7.792064 0.000000 2.998627 6.269789 6.303441 6.314532 5.505795 0.000000 5.405686 7.403475 6.103564 5.831664 2.627971 5.827422 0.000000 6.380411 9.110249 7.814938 8.082855 2.257998 5.479426 3.095582 0.000000 7.611222 9.280652 7.705072 7.609317 3.577718 7.898367 2.255466 3.661831 0.000000 7.040619 11.262736 10.347828 10.281549 2.929731 6.282741 5.356663 3.056269 5.808845 0.000000 7.227848 11.990714 11.391063 11.271115 4.608572 6.239259 7.065926 4.853078 7.859229 2.164888 0.000000 6.521087 11.032150 10.317274 10.227656 3.459526 5.577770 5.860464 3.651831 6.683462 1.233964 1.230760 0.000000 4.650224 8.599983 7.846788 7.804241 2.349014 3.678893 3.959342 2.393611 5.392128 2.745293 3.577096 2.473140 0.000000 6.438476 9.625340 8.435653 8.087886 1.453349 6.772444 2.380061 2.696393 2.400274 3.763525 5.708779 4.591627 3.703103 0.000000 3.360066 7.290136 7.039677 7.014901 4.427376 1.370127 5.248970 4.440238 7.163963 4.924948 4.914806 4.210235 2.403297 5.777508 0.000000 5.264180 9.691906 9.092071 9.018781 3.241535 4.125899 5.277471 3.382739 6.540046 2.308579 2.313165 1.452596 1.399509 4.603567 2.757745 0.000000 3.653024 7.309695 6.702263 6.688405 3.178356 2.431048 3.941721 3.148520 5.779206 4.131935 4.718456 3.739329 1.388678 4.456198 1.396037 2.406435 0.000000 4.190681 8.558455 8.411029 8.353702 4.972122 2.343572 6.312243 5.050668 8.069531 4.707238 4.103044 3.719926 2.801648 6.401924 1.397632 2.401392 2.434795 0.000000 5.473183 8.909194 7.855619 7.836985 1.336145 4.887137 2.972208 1.211314 3.994502 2.568527 4.209082 2.979581 1.502531 2.374900 3.750933 2.567202 2.456431 4.302148 0.000000 2.732414 4.935333 4.945032 4.952573 5.615163 1.389263 5.299692 5.593038 7.458481 6.951112 7.254937 6.439692 4.214119 6.697121 2.388362 5.009508 2.828301 3.628472 5.104778 0.000000 5.075417 9.676798 9.343267 9.264815 4.488821 3.614773 6.322123 4.621339 7.798063 3.560295 2.723740 2.452501 2.434788 5.904227 2.398552 1.397564 2.800147 1.380328 3.840688 4.781301 0.000000 4.011347 2.376810 2.373146 2.377416 6.863747 4.152901 5.428896 6.847088 7.477867 8.896842 9.631351 8.659016 6.224069 7.508102 5.015670 7.327483 4.937562 6.342963 6.585009 2.765078 7.382238 0.000000 6.704372 10.229236 9.205301 8.523333 2.387002 7.600066 3.253055 4.171162 3.160438 4.550915 6.290655 5.322272 4.715909 1.519315 6.639868 5.442619 5.433643 7.185116 3.632914 7.513426 6.659862 8.219722 0.000000 1.750586 4.465775 4.715578 4.129610 5.588934 2.419237 5.055223 6.035389 7.303779 7.355974 7.764131 6.921381 4.680914 6.570754 3.186132 5.552186 3.391010 4.383877 5.405144 1.396709 5.435935 2.395825 7.146178 0.000000 4.027489 4.411724 4.160415 4.754080 6.297694 2.392888 5.599510 5.830809 7.622342 7.615939 8.069322 7.200636 4.914727 7.234025 3.323201 5.807120 3.570334 4.550833 5.622168 1.388715 5.661620 2.403706 8.211279 2.417359 0.000000 6.484637 8.702448 7.311944 7.091022 2.462166 6.818716 1.324256 2.924920 1.216417 4.976263 6.917913 5.728949 4.301257 1.525688 6.048314 5.473318 4.674435 6.939028 2.978968 6.452957 6.693877 6.740866 2.509105 6.283738 6.763009 0.000000 2.721204 3.252089 3.583364 2.758070 6.255175 3.684990 5.130688 6.659681 7.320286 8.347033 8.971920 8.049803 5.701687 7.002665 4.468009 6.726503 4.447404 5.731494 6.162821 2.413799 6.744131 1.392183 7.530842 1.388303 2.797346 6.440196 0.000000 4.537076 3.172998 2.801959 3.624211 6.893320 3.664418 5.663435 6.468805 7.633470 8.574156 9.235627 8.288821 5.891589 7.625652 4.563671 6.935902 4.581397 5.858350 6.349777 2.403482 6.925536 1.393980 8.547116 2.786568 1.389265 6.904543 2.426755 0.000000 5.214931 1.362645 1.354046 1.352913 7.883211 5.653900 6.065743 7.869077 7.919032 10.123062 11.004132 9.985872 7.526277 8.321049 6.492975 8.702182 6.304982 7.833524 7.701523 4.266491 8.839908 1.501465 8.956998 3.769610 3.777176 7.355845 2.497867 2.502155 0.000000 5.868283 6.558328 5.016681 4.939980 4.066354 6.248771 1.465353 4.079840 2.727263 6.681940 8.364376 7.147714 5.059868 3.752604 5.947039 6.441346 4.747165 7.166649 4.199152 5.437481 7.375612 4.863643 4.551310 5.161527 5.438655 2.390932 4.873400 5.160132 5.196433 0.000000 4.872988 5.104456 3.732828 3.598713 4.634397 5.301432 2.386544 4.686229 4.190161 7.179696 8.574223 7.401856 5.059278 4.741670 5.303085 6.436990 4.348225 6.638834 4.625772 4.279205 7.121284 3.364482 5.495398 3.912637 4.226459 3.629966 3.444047 3.790180 3.746248 1.509203 0.000000 7.355055 10.466820 9.165689 8.993764 2.078568 7.378182 3.189329 2.586298 2.593946 3.450314 5.557129 4.484324 4.027124 1.090185 6.293569 4.764843 4.974183 6.797330 2.600533 7.402493 6.141649 8.322336 2.169792 7.426766 7.855966 2.123913 7.906348 8.307293 9.151473 4.438675 5.529659 0.000000 3.570045 6.486173 5.720715 5.747984 3.230638 2.708464 3.210541 3.114943 5.198716 4.795064 5.676156 4.612847 2.142721 4.275802 2.162530 3.388826 1.082690 3.417918 2.622696 2.538870 3.882834 4.114160 5.293554 2.952269 3.077559 4.146864 3.746556 3.840351 5.394459 3.798587 3.288889 4.894086 0.000000 4.476479 8.758430 8.834833 8.774984 6.028276 2.541511 7.296717 6.109704 9.117763 5.669307 4.773948 4.599724 3.883483 7.463812 2.147744 3.391887 3.406967 1.082091 5.383271 3.923873 2.149404 6.684017 8.196710 4.707704 4.830728 7.982037 6.074193 6.168929 8.183934 8.080533 7.426670 7.874783 4.301553 0.000000 5.901904 10.653993 10.389050 10.295042 5.303355 4.484001 7.315234 5.464660 8.684847 3.879618 2.408452 2.655036 3.409419 6.686468 3.384737 2.150516 3.880824 2.142009 4.714251 5.733960 1.080778 8.391446 7.357086 6.387590 6.617394 7.598508 7.726312 7.916114 9.862236 8.415771 8.195614 6.837944 4.963510 2.488233 0.000000 5.972915 9.543952 8.676854 7.785678 2.641754 7.243664 3.097958 4.628829 3.551666 5.137818 6.681076 5.716798 4.808456 2.160256 6.416138 5.609623 5.291653 7.048799 3.939349 7.058081 6.693041 7.618206 1.091829 6.514378 7.831722 2.769230 6.827751 8.094119 8.313186 4.315206 5.058225 3.073515 5.073137 8.007470 7.440352 0.000000 6.990432 11.003214 10.078269 9.370016 2.620677 7.839346 4.171511 4.507460 4.117083 4.121464 5.705486 4.882104 4.774164 2.145258 6.773616 5.226803 5.668906 7.111490 3.848513 7.932235 6.422748 8.922840 1.091025 7.614004 8.732118 3.451959 8.149819 9.202579 9.763121 5.542683 6.399527 2.490811 5.731057 8.097581 6.986503 1.781354 0.000000 7.639550 10.775814 9.633210 8.964397 3.340504 8.574369 3.697379 4.808331 2.955916 5.363387 7.203453 6.246922 5.689283 2.145064 7.645914 6.446616 6.393839 8.234294 4.481022 8.401341 7.701241 8.873765 1.091187 8.004265 9.011557 2.734825 8.260726 9.238836 9.478139 4.795715 5.924972 2.502626 6.163702 9.257114 8.392927 1.778970 1.774676 0.000000 4.865020 5.223325 4.841091 5.721655 6.621104 2.597289 6.117199 5.833533 7.998052 7.572605 7.933261 7.118827 4.989251 7.589628 3.405868 5.758630 3.748625 4.466279 5.756647 2.132704 5.544162 3.395861 8.690432 3.389084 1.082406 7.174544 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8.100205 5.022465 6.312277 8.279758 5.461237 4.596918 5.860716 6.353685 2.685077 5.421453 5.946366 5.564228 1.091256 2.175490 4.806996 4.780189 9.011025 9.303971 4.286940 5.659996 4.637730 6.988404 5.408265 6.310754 0.000000 6.661339 6.966836 5.198176 5.540452 4.441480 6.610098 2.078034 3.897490 2.657819 6.761836 8.528091 7.298517 5.284014 4.047055 6.274925 6.655385 5.046504 7.471835 4.327222 5.844405 7.633334 5.312105 5.065787 5.796992 5.638157 2.626862 5.542043 5.367948 5.617884 1.091268 2.173294 4.495263 4.122847 8.401796 8.662459 5.035152 6.031378 5.231344 6.036319 5.865232 5.571016 1.778229 0.000000 4.498385 5.048136 3.752165 3.950828 4.422287 4.387743 2.639630 4.182323 4.575769 6.673582 7.931376 6.781877 4.359646 4.799290 4.406863 5.718338 3.512137 5.763357 4.137308 3.419608 6.312174 2.996544 5.742004 3.355976 3.289081 3.878849 3.156682 3.076301 3.741497 2.156280 1.092097 5.511045 2.429577 6.532344 7.392732 5.391511 6.538175 6.306100 3.918823 3.711841 3.590966 3.079987 2.515461 0.000000 4.173935 4.946453 3.994099 3.239580 4.652549 5.203755 2.647688 5.177873 4.618943 7.329385 8.601112 7.475446 5.166708 4.849979 5.258421 6.480401 4.413501 6.564241 4.867591 4.170942 7.088103 3.248204 5.343000 3.467905 4.402615 3.924878 2.939088 3.995887 3.651884 2.156503 1.091716 5.775945 3.434125 7.305464 8.143074 4.711257 6.207919 5.832057 5.266747 2.937061 4.649679 2.514647 3.078590 1.775131 0.000000 5.566594 4.535549 2.903763 3.049007 5.700791 5.932264 3.344334 5.574604 4.840600 8.200530 9.596022 8.423133 6.052232 5.722596 6.110878 7.428610 5.259581 7.483404 5.634296 4.769503 8.056449 3.221919 6.464205 4.413374 4.458639 4.487552 3.651585 3.698227 3.188643 2.137413 1.092534 6.460315 4.179467 8.207888 9.136321 6.023250 7.409891 6.797278 5.167495 3.867228 3.942177 2.521849 2.514851 1.770769 1.770595 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1615,-1.8868,2.3834;6.2189,-.2872,-.0777;5.1903,1.18,-1.3047;5.0522,1.2849,.8633;-2.7338,1.3101,.5576;.5726,-3.0003,-.3378;-.5525,2.701,.0953;-2.6145,1.2448,-1.6963;-1.6799,4.5688,-.4771;-5.0359,-.1725,-.4842;-5.6141,-2.2249,-.1102;-4.7586,-1.3607,-.2998;-2.359,-.7803,-.4461;-2.8937,2.7542,.5205;-.7136,-2.5282,-.33;-3.3592,-1.7498,-.3103;-1.0271,-1.1734,-.453;-1.7141,-3.4961,-.2055;-2.62,.6891,-.62;1.6374,-2.109,-.2981;-3.0378,-3.1049,-.1937;3.8526,-.4558,-.2245;-3.1824,3.201,1.9437;2.0528,-1.5531,.9141;2.3302,-1.8369,-1.4705;-1.6447,3.4402,-.0246;3.1672,-.7263,.9567;3.4441,-1.0073,-1.4378;5.0648,.4293,-.1847;.7048,3.2464,-.4233;1.7475,2.1686,-.2541;-3.7185,2.9987,-.1491;-.2482,-.4283,-.5544;-1.4383,-4.5387,-.1161;-3.8259,-3.8382,-.0967;-2.3543,2.9366,2.6044;-4.0955,2.7199,2.2972;-3.3242,4.2827,1.9625;1.9825,-2.2777,-2.3959;3.4815,-.2914,1.8955;3.9805,-.7862,-2.3513;.9397,4.1491,.1432;.5475,3.512,-1.47;1.4722,1.2684,-.8078;1.8739,1.9082,.7986;2.7061,2.5269,-.6366; 0.1919218 0.0915050 0.0702263 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= 780 RedAO= T EigKep= 1.26D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.79D-07 NBFU= 775 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= 802 802 802 802 802 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.58865776376 -2074.58865776351 0.000000000254 -2074.58865776 2 2.067698124903e+03 -1.172586340509e+04 4.159710992899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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 3.6749 337.38 0.1667 0.000 117 119 -0.19657 118 119 0.66847 -2074.45360869 2 Singlet-A 3.7786 328.12 0.1777 0.000 111 119 0.16134 112 119 -0.13871 115 119 0.13963 117 119 0.62948 118 119 0.14566 3 Singlet-A 3.8664 320.67 0.0578 0.000 111 119 0.45533 112 119 -0.37997 113 119 0.24733 117 119 -0.21384 118 119 -0.14770 4 Singlet-A 3.9160 316.61 0.0446 0.000 115 119 0.67408 116 119 0.10874 117 119 -0.12021 5 Singlet-A 4.0815 303.77 0.0127 0.000 115 119 -0.11281 116 119 0.69323 6 Singlet-A 4.3874 282.59 0.0018 0.000 108 119 -0.21396 114 119 0.66231 7 Singlet-A 4.5260 273.94 0.0012 0.000 108 119 0.62653 113 119 -0.18103 114 119 0.21744 8 Singlet-A 4.6911 264.30 0.0017 0.000 108 119 0.21058 111 119 -0.27923 113 119 0.59947 9 Singlet-A 5.0467 245.67 0.0160 0.000 116 120 0.15536 116 121 0.27169 116 122 0.20017 117 120 -0.36403 118 120 0.40941 118 121 -0.15124 118 122 -0.15935 10 Singlet-A 5.0870 243.73 0.0000 0.000 111 119 0.39850 112 119 0.56041 113 119 0.13422 PT23507.700S 2023-03-30T02:15:48.000 -101.57277 -24.72542 -24.72465 -24.72084 -19.19938 -19.19375 -19.18330 -19.17937 -19.17862 -19.14174 -19.13125 -14.57460 -10.44233 -10.33905 -10.32206 -10.27909 -10.27037 -10.26097 -10.25788 -10.25445 -10.23656 -10.22846 -10.22030 -10.21349 -10.21125 -10.20876 -10.20497 -10.20200 -10.20155 -10.17169 -10.15900 -9.48748 -7.25220 -7.24230 -7.24181 -1.32893 -1.25470 -1.24309 -1.23786 -1.14314 -1.12236 -1.11883 -1.07889 -1.05203 -1.03958 -0.92070 -0.91064 -0.86986 -0.83533 -0.82296 -0.80412 -0.79438 -0.77412 -0.76649 -0.74018 -0.71394 -0.68893 -0.67396 -0.65630 -0.64860 -0.64080 -0.62310 -0.61316 -0.60778 -0.60604 -0.59035 -0.58141 -0.57599 -0.57458 -0.55885 -0.54889 -0.53655 -0.52804 -0.52138 -0.51657 -0.50592 -0.50177 -0.49139 -0.48957 -0.48526 -0.47954 -0.47436 -0.46579 -0.45925 -0.45578 -0.44998 -0.44572 -0.44385 -0.44260 -0.43461 -0.43123 -0.42728 -0.42585 -0.41404 -0.40850 -0.40616 -0.39985 -0.39301 -0.39214 -0.38880 -0.38201 -0.37428 -0.36823 -0.36341 -0.36110 -0.35478 -0.34782 -0.34435 -0.33954 -0.33534 -0.32375 -0.32080 -0.31741 -0.29791 -0.28880 -0.28471 -0.27280 -0.26854 -0.11746 -0.05252 -0.04954 -0.03869 -0.02592 -0.01657 -0.01275 -0.00524 0.00243 0.01471 0.01667 0.02346 0.02949 0.03058 0.03442 0.03647 0.04538 0.04765 0.04921 0.05109 0.05380 0.05483 0.06110 0.06663 0.07214 0.07373 0.07717 0.07992 0.08074 0.08739 0.08805 0.09124 0.09468 0.09536 0.09904 0.10273 0.10720 0.10779 0.11134 0.11349 0.11591 0.11658 0.11926 0.12463 0.12567 0.12706 0.12941 0.13428 0.13758 0.14019 0.14319 0.14448 0.14582 0.15131 0.15572 0.15587 0.16073 0.16246 0.16429 0.16492 0.16941 0.17164 0.17704 0.17865 0.18021 0.18247 0.18421 0.18771 0.18897 0.19119 0.19508 0.19688 0.19991 0.20269 0.20451 0.20566 0.20682 0.20765 0.21188 0.21334 0.21540 0.21942 0.22288 0.22662 0.22928 0.22986 0.23238 0.23292 0.23458 0.23611 0.23835 0.24009 0.24447 0.24642 0.24972 0.25169 0.25489 0.25548 0.25740 0.26023 0.26172 0.26352 0.26800 0.26928 0.27126 0.27567 0.27797 0.27874 0.28254 0.28510 0.28689 0.29052 0.29299 0.29485 0.29694 0.30084 0.30321 0.30503 0.31102 0.31524 0.31898 0.32205 0.32582 0.32667 0.32865 0.33494 0.33571 0.33883 0.34416 0.34747 0.34927 0.35225 0.35296 0.35776 0.35899 0.36217 0.36343 0.36912 0.37277 0.37501 0.37732 0.37963 0.38087 0.38609 0.38729 0.39320 0.39722 0.39859 0.40218 0.40614 0.41006 0.41196 0.41554 0.42246 0.42733 0.43396 0.43857 0.44203 0.44664 0.45077 0.45604 0.45821 0.46025 0.46483 0.47172 0.47346 0.48047 0.48434 0.49042 0.49871 0.50128 0.50872 0.51016 0.51489 0.51744 0.52616 0.53304 0.53707 0.54093 0.54131 0.54810 0.55324 0.56194 0.56594 0.57112 0.57448 0.57681 0.58073 0.59854 0.60040 0.60304 0.60818 0.61175 0.61484 0.62060 0.62544 0.62910 0.63301 0.63542 0.64189 0.64859 0.65689 0.66268 0.66610 0.66778 0.67248 0.67364 0.67976 0.68380 0.68769 0.69462 0.69624 0.70495 0.70809 0.71003 0.71264 0.71427 0.72150 0.72399 0.72676 0.73667 0.73818 0.74246 0.74900 0.75281 0.75457 0.75628 0.77315 0.77864 0.77974 0.78485 0.79575 0.80191 0.81226 0.81859 0.82333 0.82998 0.84486 0.84808 0.85058 0.85591 0.86406 0.87164 0.87748 0.88139 0.88503 0.89251 0.89387 0.89886 0.91445 0.92091 0.92460 0.93575 0.94415 0.94765 0.95571 0.95687 0.96338 0.97656 0.98318 0.98768 0.99350 0.99643 1.01202 1.02098 1.02400 1.02639 1.03445 1.03884 1.04505 1.05125 1.05325 1.06401 1.06811 1.07379 1.08086 1.08679 1.09139 1.09820 1.10522 1.11340 1.11986 1.12456 1.13919 1.14602 1.15338 1.16502 1.17004 1.17170 1.18517 1.19287 1.19548 1.20522 1.21608 1.21947 1.22749 1.24541 1.24727 1.25709 1.26124 1.26671 1.27171 1.27362 1.28254 1.28501 1.29727 1.30417 1.31809 1.32325 1.33380 1.34095 1.34169 1.35233 1.35971 1.37337 1.37838 1.39177 1.40526 1.40768 1.41165 1.41854 1.43352 1.44097 1.44646 1.45216 1.45610 1.46218 1.47072 1.47995 1.49574 1.50228 1.50653 1.51667 1.52376 1.52544 1.53044 1.53529 1.53559 1.54412 1.54789 1.55241 1.55478 1.55747 1.56161 1.57336 1.57801 1.57855 1.58615 1.59615 1.59911 1.60387 1.60726 1.61606 1.62420 1.63396 1.64157 1.64191 1.65522 1.65690 1.66962 1.68100 1.68478 1.69083 1.69574 1.69960 1.70787 1.71067 1.71672 1.72431 1.73149 1.73862 1.74501 1.75086 1.75497 1.76640 1.77164 1.78640 1.79172 1.80105 1.80906 1.82605 1.83249 1.85129 1.86032 1.87190 1.88095 1.88704 1.89524 1.89734 1.90803 1.91479 1.92162 1.92487 1.93228 1.93739 1.94840 1.95275 1.96289 1.96597 1.97737 1.98441 1.99055 1.99772 2.00961 2.01451 2.02726 2.03196 2.03883 2.04704 2.06371 2.07182 2.08741 2.09321 2.09753 2.10888 2.11684 2.13261 2.14139 2.15075 2.16091 2.16984 2.17363 2.19349 2.20408 2.21744 2.22579 2.22981 2.23849 2.24434 2.26527 2.28425 2.29280 2.31160 2.31483 2.31977 2.32252 2.33493 2.35666 2.36427 2.37297 2.41096 2.42875 2.44966 2.48101 2.48596 2.48839 2.50500 2.52582 2.53585 2.53941 2.54750 2.55816 2.56194 2.57096 2.58727 2.59979 2.61266 2.62329 2.63753 2.65687 2.65931 2.66319 2.66995 2.67750 2.68834 2.70626 2.71520 2.72376 2.73021 2.73625 2.74028 2.75006 2.76128 2.76392 2.77079 2.77763 2.78630 2.78959 2.79766 2.80343 2.81042 2.81315 2.82220 2.82804 2.84294 2.84333 2.85618 2.86094 2.86365 2.86964 2.88445 2.88598 2.89582 2.91202 2.91768 2.92574 2.92946 2.94307 2.95261 2.96837 2.97327 2.98588 2.99553 3.00393 3.01861 3.04238 3.05209 3.06019 3.06970 3.07254 3.09916 3.10797 3.11053 3.12985 3.14191 3.15724 3.18764 3.19402 3.20157 3.20439 3.20755 3.23002 3.24606 3.27639 3.27920 3.30177 3.31163 3.32293 3.33515 3.34082 3.34211 3.35855 3.36927 3.37340 3.39567 3.44810 3.45510 3.51827 3.52996 3.56240 3.56959 3.59196 3.60625 3.61380 3.64112 3.65494 3.67619 3.68443 3.70844 3.74237 3.74930 3.75840 3.75941 3.77157 3.77626 3.80179 3.81211 3.82201 3.82375 3.82652 3.82922 3.83434 3.85091 3.85899 3.90834 3.91062 3.91985 3.96220 3.99422 4.03759 4.05828 4.08088 4.09553 4.10116 4.11551 4.13445 4.16030 4.16554 4.18858 4.19205 4.20163 4.23178 4.24696 4.29790 4.32728 4.53321 4.69169 4.73815 4.82656 4.84024 4.90429 4.92389 4.98513 5.02752 5.07278 5.07651 5.09499 5.11310 5.13415 5.17695 5.20818 5.22330 5.25086 5.38114 5.39442 5.42703 5.58061 5.68968 5.73345 5.86103 5.89884 5.90196 6.24381 6.33295 6.35880 6.38317 6.38911 6.40826 6.41539 6.48883 6.72144 6.75043 9.81801 23.47367 23.58909 23.61563 23.79755 23.84387 23.85936 23.87971 23.90566 23.91417 23.93491 23.94135 23.97005 24.00890 24.01626 24.02682 24.07096 24.09877 24.15991 24.16890 26.00137 26.29479 26.80383 35.40055 49.88361 49.90510 49.92136 49.96854 49.98472 49.99937 50.00384 66.75589 66.76145 66.82419 215.81958 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 0.293467 -0.069838 -0.096341 -0.113162 0.217298 0.026278 -0.056601 -0.183819 -0.376184 -0.074556 -0.052405 -0.149597 0.708695 -0.154223 -0.713263 0.254664 0.300749 -0.376441 -0.614781 -1.594124 -0.328871 -0.625622 -0.456306 1.091907 -0.180497 0.194782 0.117633 -0.147990 0.846641 -0.147910 -0.476623 0.237968 0.249949 0.185471 0.200629 0.187950 0.180362 0.191584 0.188545 0.191371 0.186624 0.203552 0.204053 0.169832 0.179406 0.179746 -0.00000 7.2779 -4.7574 1.5598 8.8337 -234.7031 -188.5131 -181.7571 3.3074 -17.0942 16.8803 -33.0453 13.1447 19.9006 3.3074 -17.0942 16.8803 188.2651 -110.9701 5.7266 23.1143 41.2999 34.7347 43.8845 4.3500 30.5671 -23.6510 -13738.9442 -5860.6573 -1290.0425 -426.3889 -168.9092 409.3757 172.7993 -85.9630 36.7947 -2821.4248 -2041.1113 -1122.6524 112.7286 -121.7584 -3.7420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-30T00:00:00.000 0 Electronic spectrum lactofen CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5886578 RMSD=6.251e-10 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.6323808947 1.9693217534 2.452855003 0 -5.9262942918 1.8362031378 -0.0270579986 0 -5.2996251337 0.2278752071 -1.3448003609 0 -5.1955854902 -0.0291583973 0.8122943512 0 2.3323283219 -1.9995281557 0.4068080971 0 0.2224639317 3.0482828157 -0.2111354607 0 -0.1287625466 -2.7675313305 -0.1025386 0 2.2366354479 -1.7806755618 -1.8385208681 0 0.4914055294 -4.8242636793 -0.7898295911 0 4.9356279028 -1.0895043306 -0.5821363003 0 6.0127237716 0.7266713077 -0.1045256835 0 4.9670243224 0.1180008847 -0.3299219038 0 2.4988225897 0.1704826472 -0.4770463154 0 2.1225615033 -3.4328544617 0.2893488725 0 1.3478015634 2.2674522942 -0.245300031 0 3.7111254325 0.8473483418 -0.3015452506 0 1.3093304082 0.8864107072 -0.4457046779 0 2.5600751826 2.943345356 -0.0811751543 0 2.3806720947 -1.3052332737 -0.7337627735 0 -1.0329906547 2.4534197384 -0.2063267248 0 3.7421120457 2.2310225208 -0.1074534557 0 -3.593887254 1.4106710228 -0.1944635279 0 2.2870765496 -4.0166365094 1.6823495281 0 -1.5769061127 1.9535258721 0.9790250193 0 -1.7703637623 2.4305814175 -1.3828848961 0 0.7416248112 -3.7503289255 -0.276289105 0 -2.8639994087 1.433299335 0.9908319707 0 -3.0576307178 1.9080884937 -1.3811336666 0 -4.9903004873 0.858965379 -0.1874393805 0 -1.4822794756 -2.9485626372 -0.6340261171 0 -2.2193673188 -1.6537869181 -0.3932951271 0 2.8598690882 -3.8397404942 -0.4029835257 0 0.3676492994 0.3686397511 -0.5774878132 0 2.5562514634 4.0150651817 0.0682335581 0 4.6895909763 2.7353112107 0.0192678393 0 1.5516582504 -3.5893027149 2.3669194424 0 3.2916358077 -3.8017964442 2.0498262698 0 2.1512302503 -5.098531295 1.6406437093 0 -1.3213340514 2.8203589969 -2.2873454124 0 -3.2792893553 1.0401297265 1.9085397424 0 -3.6312164958 1.8806535204 -2.298415225 0 -1.9382300728 -3.792934042 -0.1144248976 0 -1.3957010992 -3.1864187772 -1.6955317434 0 -1.7250011661 -0.8226512753 -0.9007304363 0 -2.2774152044 -1.4291200808 0.673475451 0 -3.2368484007 -1.7369554524 -0.7824542887 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] 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 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6324,1.9693,2.4529;-5.9263,1.8362,-.0271;-5.2996,.2279,-1.3448;-5.1956,-.0292,.8123;2.3323,-1.9995,.4068;.2225,3.0483,-.2111;-.1288,-2.7675,-.1025;2.2366,-1.7807,-1.8385;.4914,-4.8243,-.7898;4.9356,-1.0895,-.5821;6.0127,.7267,-.1045;4.967,.118,-.3299;2.4988,.1705,-.477;2.1226,-3.4329,.2893;1.3478,2.2675,-.2453;3.7111,.8473,-.3015;1.3093,.8864,-.4457;2.5601,2.9433,-.0812;2.3807,-1.3052,-.7338;-1.033,2.4534,-.2063;3.7421,2.231,-.1075;-3.5939,1.4107,-.1945;2.2871,-4.0166,1.6824;-1.5769,1.9535,.979;-1.7704,2.4306,-1.3829;.7416,-3.7503,-.2763;-2.864,1.4333,.9908;-3.0576,1.9081,-1.3811;-4.9903,.859,-.1874;-1.4823,-2.9486,-.634;-2.2194,-1.6538,-.3933;2.8599,-3.8397,-.403;.3676,.3686,-.5775;2.5563,4.0151,.0682;4.6896,2.7353,.0193;1.5517,-3.5893,2.3669;3.2916,-3.8018,2.0498;2.1512,-5.0985,1.6406;-1.3213,2.8204,-2.2873;-3.2793,1.0401,1.9085;-3.6312,1.8807,-2.2984;-1.9382,-3.7929,-.1144;-1.3957,-3.1864,-1.6955;-1.725,-.8227,-.9007;-2.2774,-1.4291,.6735;-3.2368,-1.737,-.7825; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/C #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 lactofen CONF135 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 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1538 A 1352 A 1352 1980 1538 118 118 3423.9025139451 46 46 46 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 -0.0584118680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.847496 0.000000 6.264024 2.171607 0.000000 5.244826 2.172101 2.174844 0.000000 5.359811 9.116245 8.141018 7.792064 0.000000 2.998627 6.269789 6.303441 6.314532 5.505795 0.000000 5.405686 7.403475 6.103564 5.831664 2.627971 5.827422 0.000000 6.380411 9.110249 7.814938 8.082855 2.257998 5.479426 3.095582 0.000000 7.611222 9.280652 7.705072 7.609317 3.577718 7.898367 2.255466 3.661831 0.000000 7.040619 11.262736 10.347828 10.281549 2.929731 6.282741 5.356663 3.056269 5.808845 0.000000 7.227848 11.990714 11.391063 11.271115 4.608572 6.239259 7.065926 4.853078 7.859229 2.164888 0.000000 6.521087 11.032150 10.317274 10.227656 3.459526 5.577770 5.860464 3.651831 6.683462 1.233964 1.230760 0.000000 4.650224 8.599983 7.846788 7.804241 2.349014 3.678893 3.959342 2.393611 5.392128 2.745293 3.577096 2.473140 0.000000 6.438476 9.625340 8.435653 8.087886 1.453349 6.772444 2.380061 2.696393 2.400274 3.763525 5.708779 4.591627 3.703103 0.000000 3.360066 7.290136 7.039677 7.014901 4.427376 1.370127 5.248970 4.440238 7.163963 4.924948 4.914806 4.210235 2.403297 5.777508 0.000000 5.264180 9.691906 9.092071 9.018781 3.241535 4.125899 5.277471 3.382739 6.540046 2.308579 2.313165 1.452596 1.399509 4.603567 2.757745 0.000000 3.653024 7.309695 6.702263 6.688405 3.178356 2.431048 3.941721 3.148520 5.779206 4.131935 4.718456 3.739329 1.388678 4.456198 1.396037 2.406435 0.000000 4.190681 8.558455 8.411029 8.353702 4.972122 2.343572 6.312243 5.050668 8.069531 4.707238 4.103044 3.719926 2.801648 6.401924 1.397632 2.401392 2.434795 0.000000 5.473183 8.909194 7.855619 7.836985 1.336145 4.887137 2.972208 1.211314 3.994502 2.568527 4.209082 2.979581 1.502531 2.374900 3.750933 2.567202 2.456431 4.302148 0.000000 2.732414 4.935333 4.945032 4.952573 5.615163 1.389263 5.299692 5.593038 7.458481 6.951112 7.254937 6.439692 4.214119 6.697121 2.388362 5.009508 2.828301 3.628472 5.104778 0.000000 5.075417 9.676798 9.343267 9.264815 4.488821 3.614773 6.322123 4.621339 7.798063 3.560295 2.723740 2.452501 2.434788 5.904227 2.398552 1.397564 2.800147 1.380328 3.840688 4.781301 0.000000 4.011347 2.376810 2.373146 2.377416 6.863747 4.152901 5.428896 6.847088 7.477867 8.896842 9.631351 8.659016 6.224069 7.508102 5.015670 7.327483 4.937562 6.342963 6.585009 2.765078 7.382238 0.000000 6.704372 10.229236 9.205301 8.523333 2.387002 7.600066 3.253055 4.171162 3.160438 4.550915 6.290655 5.322272 4.715909 1.519315 6.639868 5.442619 5.433643 7.185116 3.632914 7.513426 6.659862 8.219722 0.000000 1.750586 4.465775 4.715578 4.129610 5.588934 2.419237 5.055223 6.035389 7.303779 7.355974 7.764131 6.921381 4.680914 6.570754 3.186132 5.552186 3.391010 4.383877 5.405144 1.396709 5.435935 2.395825 7.146178 0.000000 4.027489 4.411724 4.160415 4.754080 6.297694 2.392888 5.599510 5.830809 7.622342 7.615939 8.069322 7.200636 4.914727 7.234025 3.323201 5.807120 3.570334 4.550833 5.622168 1.388715 5.661620 2.403706 8.211279 2.417359 0.000000 6.484637 8.702448 7.311944 7.091022 2.462166 6.818716 1.324256 2.924920 1.216417 4.976263 6.917913 5.728949 4.301257 1.525688 6.048314 5.473318 4.674435 6.939028 2.978968 6.452957 6.693877 6.740866 2.509105 6.283738 6.763009 0.000000 2.721204 3.252089 3.583364 2.758070 6.255175 3.684990 5.130688 6.659681 7.320286 8.347033 8.971920 8.049803 5.701687 7.002665 4.468009 6.726503 4.447404 5.731494 6.162821 2.413799 6.744131 1.392183 7.530842 1.388303 2.797346 6.440196 0.000000 4.537076 3.172998 2.801959 3.624211 6.893320 3.664418 5.663435 6.468805 7.633470 8.574156 9.235627 8.288821 5.891589 7.625652 4.563671 6.935902 4.581397 5.858350 6.349777 2.403482 6.925536 1.393980 8.547116 2.786568 1.389265 6.904543 2.426755 0.000000 5.214931 1.362645 1.354046 1.352913 7.883211 5.653900 6.065743 7.869077 7.919032 10.123062 11.004132 9.985872 7.526277 8.321049 6.492975 8.702182 6.304982 7.833524 7.701523 4.266491 8.839908 1.501465 8.956998 3.769610 3.777176 7.355845 2.497867 2.502155 0.000000 5.868283 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2.538870 3.882834 4.114160 5.293554 2.952269 3.077559 4.146864 3.746556 3.840351 5.394459 3.798587 3.288889 4.894086 0.000000 4.476479 8.758430 8.834833 8.774984 6.028276 2.541511 7.296717 6.109704 9.117763 5.669307 4.773948 4.599724 3.883483 7.463812 2.147744 3.391887 3.406967 1.082091 5.383271 3.923873 2.149404 6.684017 8.196710 4.707704 4.830728 7.982037 6.074193 6.168929 8.183934 8.080533 7.426670 7.874783 4.301553 0.000000 5.901904 10.653993 10.389050 10.295042 5.303355 4.484001 7.315234 5.464660 8.684847 3.879618 2.408452 2.655036 3.409419 6.686468 3.384737 2.150516 3.880824 2.142009 4.714251 5.733960 1.080778 8.391446 7.357086 6.387590 6.617394 7.598508 7.726312 7.916114 9.862236 8.415771 8.195614 6.837944 4.963510 2.488233 0.000000 5.972915 9.543952 8.676854 7.785678 2.641754 7.243664 3.097958 4.628829 3.551666 5.137818 6.681076 5.716798 4.808456 2.160256 6.416138 5.609623 5.291653 7.048799 3.939349 7.058081 6.693041 7.618206 1.091829 6.514378 7.831722 2.769230 6.827751 8.094119 8.313186 4.315206 5.058225 3.073515 5.073137 8.007470 7.440352 0.000000 6.990432 11.003214 10.078269 9.370016 2.620677 7.839346 4.171511 4.507460 4.117083 4.121464 5.705486 4.882104 4.774164 2.145258 6.773616 5.226803 5.668906 7.111490 3.848513 7.932235 6.422748 8.922840 1.091025 7.614004 8.732118 3.451959 8.149819 9.202579 9.763121 5.542683 6.399527 2.490811 5.731057 8.097581 6.986503 1.781354 0.000000 7.639550 10.775814 9.633210 8.964397 3.340504 8.574369 3.697379 4.808331 2.955916 5.363387 7.203453 6.246922 5.689283 2.145064 7.645914 6.446616 6.393839 8.234294 4.481022 8.401341 7.701241 8.873765 1.091187 8.004265 9.011557 2.734825 8.260726 9.238836 9.478139 4.795715 5.924972 2.502626 6.163702 9.257114 8.392927 1.778970 1.774676 0.000000 4.865020 5.223325 4.841091 5.721655 6.621104 2.597289 6.117199 5.833533 7.998052 7.572605 7.933261 7.118827 4.989251 7.589628 3.405868 5.758630 3.748625 4.466279 5.756647 2.132704 5.544162 3.395861 8.690432 3.389084 1.082406 7.174544 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0.000000 4.173935 4.946453 3.994099 3.239580 4.652549 5.203755 2.647688 5.177873 4.618943 7.329385 8.601112 7.475446 5.166708 4.849979 5.258421 6.480401 4.413501 6.564241 4.867591 4.170942 7.088103 3.248204 5.343000 3.467905 4.402615 3.924878 2.939088 3.995887 3.651884 2.156503 1.091716 5.775945 3.434125 7.305464 8.143074 4.711257 6.207919 5.832057 5.266747 2.937061 4.649679 2.514647 3.078590 1.775131 0.000000 5.566594 4.535549 2.903763 3.049007 5.700791 5.932264 3.344334 5.574604 4.840600 8.200530 9.596022 8.423133 6.052232 5.722596 6.110878 7.428610 5.259581 7.483404 5.634296 4.769503 8.056449 3.221919 6.464205 4.413374 4.458639 4.487552 3.651585 3.698227 3.188643 2.137413 1.092534 6.460315 4.179467 8.207888 9.136321 6.023250 7.409891 6.797278 5.167495 3.867228 3.942177 2.521849 2.514851 1.770769 1.770595 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1615,-1.8868,2.3834;6.2189,-.2872,-.0777;5.1903,1.18,-1.3047;5.0522,1.2849,.8633;-2.7338,1.3101,.5576;.5726,-3.0003,-.3378;-.5525,2.701,.0953;-2.6145,1.2448,-1.6963;-1.6799,4.5688,-.4771;-5.0359,-.1725,-.4842;-5.6141,-2.2249,-.1102;-4.7586,-1.3607,-.2998;-2.359,-.7803,-.4461;-2.8937,2.7542,.5205;-.7136,-2.5282,-.33;-3.3592,-1.7498,-.3103;-1.0271,-1.1734,-.453;-1.7141,-3.4961,-.2055;-2.62,.6891,-.62;1.6374,-2.109,-.2981;-3.0378,-3.1049,-.1937;3.8526,-.4558,-.2245;-3.1824,3.201,1.9437;2.0528,-1.5531,.9141;2.3302,-1.8369,-1.4705;-1.6447,3.4402,-.0246;3.1672,-.7263,.9567;3.4441,-1.0073,-1.4378;5.0648,.4293,-.1847;.7048,3.2464,-.4233;1.7475,2.1686,-.2541;-3.7185,2.9987,-.1491;-.2482,-.4283,-.5544;-1.4383,-4.5387,-.1161;-3.8259,-3.8382,-.0967;-2.3543,2.9366,2.6044;-4.0955,2.7199,2.2972;-3.3242,4.2827,1.9625;1.9825,-2.2777,-2.3959;3.4815,-.2914,1.8955;3.9805,-.7862,-2.3513;.9397,4.1491,.1432;.5475,3.512,-1.47;1.4722,1.2684,-.8078;1.8739,1.9082,.7986;2.7061,2.5269,-.6366; 0.1919218 0.0915050 0.0702263 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= 1352 RedAO= T EigKep= 1.09D-06 NBF= 1352 NBsUse= 1344 1.00D-06 EigRej= 9.06D-07 NBFU= 1344 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= 1505 1504 1505 1505 1505 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59292337467 -2074.70355175791 -0.110628383247 -2074.70338842973 0.000163328188 -2074.70439828370 -0.001009853971 -2074.70449411889 -0.000095835191 -2074.70449999087 -0.000005871982 -2074.70450141556 -0.000001424688 -2074.70450147334 -0.000000057781 -2074.70450151147 -0.000000038135 -2074.70450151247 -0.000000000997 -2074.70450151324 -0.000000000770 -2074.70450151290 0.000000000343 -2074.70450151 12 2.067120808562e+03 -1.172617907931e+04 4.160488139711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319864017 LenY= 11317497035 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. PT25790.400S 2023-03-30T03:09:37.000 -101.57019 -24.72301 -24.72226 -24.71871 -19.19794 -19.19236 -19.18223 -19.17762 -19.17691 -19.13930 -19.12916 -14.57167 -10.43708 -10.33489 -10.31805 -10.27631 -10.26719 -10.25776 -10.25543 -10.25143 -10.23401 -10.22650 -10.21699 -10.21114 -10.20845 -10.20627 -10.20249 -10.19941 -10.19905 -10.17013 -10.15757 -9.48505 -7.24902 -7.24027 -7.23976 -1.32273 -1.24838 -1.23823 -1.23325 -1.13862 -1.11790 -1.11451 -1.07332 -1.04768 -1.03551 -0.91695 -0.90708 -0.86639 -0.83176 -0.82019 -0.80096 -0.79165 -0.77239 -0.76370 -0.73671 -0.71089 -0.68635 -0.67190 -0.65317 -0.64576 -0.63805 -0.62076 -0.61070 -0.60406 -0.60239 -0.58746 -0.57829 -0.57329 -0.57283 -0.55611 -0.54669 -0.53416 -0.52603 -0.51852 -0.51427 -0.50392 -0.50014 -0.48927 -0.48732 -0.48302 -0.47712 -0.47217 -0.46363 -0.45697 -0.45391 -0.44834 -0.44397 -0.44205 -0.44048 -0.43286 -0.42940 -0.42589 -0.42448 -0.41266 -0.40716 -0.40525 -0.39715 -0.39206 -0.39061 -0.38750 -0.38021 -0.37335 -0.36646 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0.63979 0.64541 0.64809 0.65172 0.65804 0.66028 0.66116 0.66714 0.67041 0.67162 0.67383 0.67593 0.68272 0.68805 0.68980 0.69572 0.69930 0.69971 0.70029 0.70777 0.71133 0.71861 0.72014 0.72211 0.72811 0.72943 0.73413 0.73988 0.74531 0.74895 0.75106 0.75948 0.76152 0.76436 0.76772 0.77377 0.77578 0.77938 0.78213 0.78460 0.79500 0.79698 0.79977 0.80452 0.80673 0.80965 0.81905 0.82513 0.82795 0.82942 0.83594 0.83751 0.84130 0.84790 0.85146 0.85836 0.86175 0.86250 0.86860 0.87404 0.87991 0.88958 0.89143 0.89829 0.90008 0.90616 0.91043 0.91170 0.91764 0.91991 0.92771 0.93498 0.93556 0.93789 0.94346 0.95154 0.95553 0.95732 0.96420 0.96660 0.97576 0.97891 0.98167 0.98957 0.99897 1.00046 1.00621 1.00837 1.01223 1.01386 1.01738 1.02230 1.02983 1.03244 1.03683 1.04429 1.04575 1.05389 1.05459 1.06191 1.06722 1.07110 1.07423 1.07784 1.08179 1.08314 1.08630 1.09451 1.09553 1.10420 1.10832 1.11166 1.11473 1.11755 1.12078 1.12235 1.13016 1.13410 1.13473 1.14071 1.14386 1.14599 1.15163 1.15408 1.15710 1.16269 1.16591 1.16772 1.17281 1.17671 1.18135 1.18275 1.18716 1.18948 1.19609 1.19836 1.19934 1.20356 1.20895 1.21125 1.21352 1.21747 1.22217 1.22510 1.22694 1.22844 1.23472 1.23645 1.24655 1.24890 1.25340 1.26029 1.26104 1.26702 1.26849 1.27536 1.27646 1.28120 1.28760 1.29120 1.29456 1.29809 1.29995 1.30103 1.30475 1.30661 1.31183 1.31540 1.32492 1.32848 1.32869 1.32983 1.33584 1.33703 1.34514 1.34743 1.34841 1.35360 1.35494 1.36376 1.36548 1.36929 1.37392 1.37569 1.38211 1.38477 1.38692 1.39143 1.39536 1.39832 1.40174 1.40651 1.41317 1.41873 1.42037 1.42237 1.42799 1.42879 1.43287 1.43653 1.43833 1.44093 1.44608 1.44962 1.45128 1.45909 1.46035 1.46408 1.46722 1.47590 1.47773 1.47923 1.48217 1.49154 1.49314 1.49722 1.50034 1.50767 1.51093 1.51207 1.51755 1.52193 1.52515 1.52778 1.53918 1.54407 1.55180 1.55659 1.55925 1.56315 1.57288 1.57382 1.57989 1.58232 1.58699 1.59134 1.59525 1.59804 1.60457 1.60809 1.61460 1.62368 1.63075 1.63682 1.64112 1.64367 1.64859 1.65395 1.65952 1.66518 1.67054 1.67722 1.68286 1.68679 1.69050 1.69220 1.69956 1.70443 1.70744 1.71225 1.72111 1.72533 1.72941 1.73703 1.73957 1.74762 1.75509 1.76074 1.76366 1.77289 1.77923 1.78236 1.78675 1.79858 1.80506 1.81512 1.82277 1.82967 1.83551 1.84796 1.84948 1.85539 1.86944 1.87643 1.88146 1.88989 1.89955 1.90422 1.91251 1.92011 1.92195 1.92846 1.93387 1.93649 1.94807 1.95285 1.95479 1.96048 1.98425 1.98789 1.99223 1.99674 2.00472 2.00649 2.01593 2.02118 2.03672 2.04168 2.04341 2.05553 2.06416 2.07089 2.07680 2.07911 2.08211 2.08485 2.10134 2.10374 2.10977 2.11916 2.12345 2.13017 2.13705 2.14596 2.15078 2.15764 2.17028 2.18138 2.18628 2.18749 2.19538 2.20264 2.21101 2.21977 2.22401 2.23576 2.24446 2.24498 2.25141 2.26854 2.27275 2.27663 2.28218 2.30008 2.31315 2.31639 2.32260 2.32729 2.33414 2.34009 2.34655 2.35828 2.36322 2.36791 2.37992 2.38884 2.39882 2.40198 2.41655 2.42161 2.42939 2.44046 2.45414 2.45705 2.46050 2.47016 2.48168 2.48821 2.49859 2.51238 2.51508 2.53750 2.54982 2.55405 2.56308 2.57166 2.58654 2.60534 2.61329 2.62351 2.63001 2.64383 2.65753 2.66306 2.67334 2.68139 2.68730 2.71145 2.72251 2.73053 2.73538 2.74849 2.75398 2.76472 2.77173 2.77310 2.78470 2.79422 2.80027 2.81463 2.82245 2.82743 2.83560 2.84335 2.85102 2.85288 2.85749 2.86557 2.87903 2.88762 2.89138 2.90045 2.90244 2.91395 2.91911 2.92450 2.93035 2.94034 2.94296 2.94555 2.95694 2.95824 2.96385 2.96724 2.97838 2.98855 2.99744 3.00380 3.00604 3.00887 3.01990 3.02437 3.02919 3.03781 3.04187 3.05228 3.05560 3.05653 3.06509 3.07305 3.08416 3.08678 3.09591 3.10303 3.11308 3.11921 3.13230 3.13415 3.14326 3.14474 3.15371 3.15566 3.17339 3.17401 3.17568 3.18631 3.19378 3.19662 3.20772 3.21011 3.21521 3.22213 3.22429 3.23034 3.23551 3.23925 3.24979 3.25553 3.26137 3.26581 3.27927 3.28331 3.28788 3.29459 3.30408 3.31165 3.32138 3.32665 3.32959 3.33647 3.33913 3.34659 3.36129 3.36535 3.36970 3.37638 3.38579 3.39040 3.39158 3.39825 3.39933 3.40454 3.41135 3.41369 3.42052 3.43040 3.43679 3.43968 3.44667 3.46036 3.46330 3.46810 3.47245 3.48236 3.48414 3.49536 3.49705 3.50562 3.51360 3.51513 3.52681 3.54074 3.54309 3.55346 3.55813 3.56526 3.57057 3.57881 3.58665 3.59283 3.59583 3.60138 3.61558 3.61800 3.62510 3.63596 3.63804 3.64753 3.65171 3.65963 3.67149 3.67895 3.68243 3.68715 3.69792 3.69981 3.70702 3.71051 3.71292 3.72166 3.72696 3.73915 3.74827 3.75350 3.76664 3.77642 3.78895 3.79750 3.80289 3.80989 3.82574 3.84307 3.84705 3.85839 3.86162 3.87029 3.89405 3.89662 3.90428 3.91413 3.92676 3.93502 3.94703 3.95258 3.95585 3.97125 3.97818 3.98892 4.01007 4.01568 4.02514 4.03481 4.05106 4.05605 4.07564 4.08688 4.09875 4.10575 4.11309 4.12244 4.13297 4.15236 4.16411 4.17115 4.17451 4.17810 4.19203 4.20220 4.21523 4.22082 4.23195 4.23851 4.25840 4.26444 4.28193 4.28855 4.30583 4.31636 4.32113 4.32673 4.32838 4.33739 4.33888 4.34484 4.35104 4.35771 4.35818 4.36988 4.37225 4.38099 4.39189 4.39765 4.40546 4.40731 4.41187 4.42623 4.44159 4.45466 4.46901 4.47688 4.48240 4.49395 4.51012 4.52297 4.52770 4.53503 4.54925 4.55580 4.55948 4.56869 4.58064 4.58968 4.60070 4.61047 4.62342 4.62708 4.63358 4.64205 4.65401 4.65656 4.66320 4.66616 4.67790 4.68630 4.69412 4.70008 4.70722 4.71455 4.71817 4.72535 4.73053 4.73737 4.75178 4.75315 4.76337 4.76747 4.77207 4.78542 4.79373 4.80240 4.82255 4.82803 4.84500 4.84849 4.88070 4.89516 4.91274 4.92301 4.93109 4.94321 4.95549 4.98484 4.99574 5.00580 5.01512 5.02769 5.05077 5.06321 5.07861 5.08800 5.09816 5.10026 5.11300 5.11823 5.13095 5.15482 5.17954 5.18979 5.20619 5.21286 5.21564 5.23474 5.23584 5.25077 5.25927 5.26911 5.29415 5.31589 5.32368 5.33539 5.35689 5.37082 5.37519 5.38517 5.39626 5.41926 5.42239 5.43508 5.45893 5.47077 5.49655 5.51079 5.51741 5.52814 5.54995 5.55941 5.56787 5.57397 5.58403 5.59486 5.59602 5.60377 5.61471 5.62523 5.62743 5.63082 5.64731 5.66036 5.67994 5.69400 5.71176 5.74099 5.76818 5.78182 5.78667 5.79952 5.80239 5.81222 5.82157 5.84075 5.84508 5.86861 5.87242 5.90681 5.91989 5.92901 5.93123 5.96457 5.97131 6.00246 6.04030 6.05239 6.07003 6.08595 6.11536 6.12792 6.16190 6.24633 6.31398 6.33442 6.33700 6.36270 6.37201 6.40565 6.41077 6.41986 6.42374 6.46581 6.48668 6.50446 6.52349 6.52870 6.53712 6.58116 6.59164 6.59559 6.59937 6.61338 6.62003 6.62462 6.62598 6.63527 6.66942 6.69417 6.72102 6.73387 6.75170 6.76144 6.80123 6.81811 6.83673 6.84364 6.86657 6.89304 6.89644 6.91275 6.98576 6.99663 7.04323 7.08638 7.11142 7.11757 7.13336 7.13898 7.15001 7.15688 7.16339 7.18409 7.19622 7.21181 7.22354 7.24019 7.24878 7.25454 7.25510 7.26881 7.28799 7.29308 7.30489 7.30731 7.32518 7.32921 7.33327 7.33904 7.36048 7.36569 7.37083 7.38618 7.39115 7.40861 7.43738 7.44295 7.45031 7.45280 7.46718 7.46759 7.47894 7.48431 7.50864 7.51388 7.52316 7.52429 7.54364 7.56413 7.57738 7.59694 7.61149 7.63073 7.63650 7.66476 7.67369 7.68051 7.68662 7.70601 7.71181 7.72402 7.80300 7.82317 7.83281 7.84383 7.84756 7.86964 7.87794 7.90575 7.92264 7.93539 7.94068 7.94795 7.96062 7.99003 7.99285 8.00293 8.01303 8.06096 8.10057 8.10200 8.10719 8.11608 8.17290 8.18820 8.19734 8.21326 8.24830 8.27967 8.30518 8.32307 8.34229 8.35617 8.36391 8.40606 8.41230 8.44889 8.46670 8.49451 8.54425 8.61062 8.66644 8.67948 8.78053 8.99010 9.09974 9.12380 9.37468 9.38113 10.11413 10.32731 10.37733 10.75440 11.21625 11.29285 14.28234 14.34293 14.36602 14.37776 14.40585 14.42413 14.42937 14.43685 14.44303 14.45184 14.45901 14.48580 14.49345 14.49702 14.56454 14.57137 14.60034 14.62306 14.62616 14.65467 14.67839 14.68756 14.76424 14.80480 14.86529 14.93194 14.98067 15.00381 15.04212 15.08222 15.10250 15.11726 15.22627 15.24202 15.43622 19.28636 19.29782 19.31113 19.34931 19.35293 19.36033 19.36806 19.38189 19.40174 19.44723 19.45823 19.45899 19.61949 19.85195 19.85961 23.99399 24.17186 24.26502 24.31677 24.42583 24.50146 24.54259 24.92904 24.93380 24.99640 25.01248 25.07841 25.13695 25.33834 25.36172 25.41404 25.43599 25.78704 25.79516 26.32306 27.13399 28.48853 36.12516 50.24767 50.25394 50.29480 50.33473 50.48039 50.50126 50.52095 66.96339 67.04008 67.04888 216.13809 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 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C 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 -0.776628 -0.438923 -0.464400 -0.498055 -0.435355 -0.783419 -0.532581 -0.775011 -0.822692 -0.465302 -0.418350 -0.125817 0.689966 0.493307 0.386707 0.255264 -0.542103 -0.108719 0.584941 -0.884113 0.066415 0.072085 -0.474590 2.083891 -0.290088 0.709499 -0.406364 -0.113375 1.683629 0.016563 -0.451752 0.176043 0.272251 0.170604 0.184034 0.183459 0.161920 0.176904 0.171747 0.171137 0.166204 0.177974 0.180081 0.230647 0.168587 0.173777 -0.00000 7.2627 -4.8926 1.6475 8.9105 -232.4377 -187.8722 -181.1145 3.2489 -17.0307 16.8174 -31.9629 12.6026 19.3603 3.2489 -17.0307 16.8174 185.6268 -115.1221 5.7554 24.8788 39.5333 34.8121 43.8783 4.6778 30.6013 -23.6637 -13598.6408 -5847.2021 -1288.4339 -415.8737 -167.0597 408.6904 171.4269 -83.8848 35.4649 -2803.7675 -2031.3669 -1119.1193 109.9307 -119.9513 -2.2475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-03-30T00:00:00.000 0 Single Point lactofen CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.7045015 RMSD=5.458e-09 Dipole=-2.2798084,2.5438749,0.7879731 Quadrupole=-20.4978836,7.8052574,12.6926262,9.7023589,9.6018736,-15.6495768 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.6323808947 1.9693217534 2.452855003 0 -5.9262942918 1.8362031378 -0.0270579986 0 -5.2996251337 0.2278752071 -1.3448003609 0 -5.1955854902 -0.0291583973 0.8122943512 0 2.3323283219 -1.9995281557 0.4068080971 0 0.2224639317 3.0482828157 -0.2111354607 0 -0.1287625466 -2.7675313305 -0.1025386 0 2.2366354479 -1.7806755618 -1.8385208681 0 0.4914055294 -4.8242636793 -0.7898295911 0 4.9356279028 -1.0895043306 -0.5821363003 0 6.0127237716 0.7266713077 -0.1045256835 0 4.9670243224 0.1180008847 -0.3299219038 0 2.4988225897 0.1704826472 -0.4770463154 0 2.1225615033 -3.4328544617 0.2893488725 0 1.3478015634 2.2674522942 -0.245300031 0 3.7111254325 0.8473483418 -0.3015452506 0 1.3093304082 0.8864107072 -0.4457046779 0 2.5600751826 2.943345356 -0.0811751543 0 2.3806720947 -1.3052332737 -0.7337627735 0 -1.0329906547 2.4534197384 -0.2063267248 0 3.7421120457 2.2310225208 -0.1074534557 0 -3.593887254 1.4106710228 -0.1944635279 0 2.2870765496 -4.0166365094 1.6823495281 0 -1.5769061127 1.9535258721 0.9790250193 0 -1.7703637623 2.4305814175 -1.3828848961 0 0.7416248112 -3.7503289255 -0.276289105 0 -2.8639994087 1.433299335 0.9908319707 0 -3.0576307178 1.9080884937 -1.3811336666 0 -4.9903004873 0.858965379 -0.1874393805 0 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