Gaussian 16 GINC-DEPAZ02 APULGAR Optimization TriflumezopyrimCONF6 water EM64L-G16RevC.01 9-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.6448,2.4381,-.4165;5.5808,.5775,-1.5352;4.0754,2.1025,-1.8909;-.0769,1.2471,-.7586;.7899,-2.803,1.5446;-1.6113,-.451,-.7385;-1.2437,-2.4123,.5065;-4.0078,2.7695,.9254;-5.7631,1.8711,-.4372;-2.073,-1.6444,-.2712;.5189,-.7259,.4139;-2.4752,.3929,-1.593;-.3425,.0944,-.3721;.1347,-1.994,.8732;1.8668,-.2174,.7683;-3.368,-2.1303,-.5522;-1.6555,-3.6279,.9914;-3.4884,1.1945,-.8117;2.6716,.4139,-.1933;-3.7752,-3.3509,-.061;2.3776,-.3553,2.0711;-2.901,-4.121,.7269;3.9373,.891,.1458;3.6458,.1205,2.4028;4.4376,.748,1.4428;-3.118,2.0427,.235;-4.8496,1.1515,-1.1071;4.8011,1.5036,-.9166;-5.2863,2.6403,.5472;-2.9619,-.2346,-2.3399;-1.7993,1.0638,-2.1204;-4.0459,-1.5404,-1.1484;-.9149,-4.1399,1.5872;2.3055,.5377,-1.2045;-4.7741,-3.709,-.2844;1.7718,-.8372,2.8297;-3.1915,-5.0836,1.1282;4.0142,.0084,3.4177;5.4224,1.1259,1.6944;-2.0745,2.1409,.5209;-5.2171,.5179,-1.9116;-6.0153,3.2249,1.1013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5578001/Gau-4153140.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5578001/" oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6 chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3546 1.3595 1.3544 1.2444 1.2387 1.3623 1.4794 1.4288 1.3719 1.4865 1.372 1.3404 1.3396 1.342 1.3372 1.4114 1.4257 1.4023 1.4836 1.5099 1.0901 1.0887 1.4039 1.4061 1.3773 1.0784 1.3655 1.0796 1.3972 1.3936 1.3945 1.0825 1.4064 1.0844 1.3946 1.0838 1.0825 1.3976 1.5001 1.3937 1.0854 1.0844 1.0864 1.088 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.995 123.1865 116.6778 122.8795 120.9869 116.1336 115.8366 115.6694 118.6806 122.9728 118.3466 122.3667 118.9079 118.7238 113.3133 109.1561 105.59 111.1387 109.8842 107.458 117.609 125.1142 117.2763 116.1268 128.5508 115.3219 120.7521 121.1777 118.0699 120.354 119.9071 119.7373 121.688 114.1651 124.1468 122.151 121.9596 115.8797 120.5037 119.8288 119.6663 120.087 119.4388 120.4739 121.1456 119.2838 119.5702 118.5352 119.6122 121.852 121.0379 119.3519 119.5355 120.4286 119.7238 119.8455 118.8135 120.3169 120.8684 122.6224 116.9413 120.4358 122.853 116.8369 120.31 106.2986 107.1113 112.2659 106.3305 111.9814 112.4298 127.1376 116.3942 116.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 179.269 -0.6344 -5.1908 174.9057 80.0319 -44.3986 -159.6536 -95.7915 139.778 24.5229 -173.3943 6.3719 2.2833 -177.9505 0.5723 -179.5197 -179.3606 0.5473 -177.7339 2.5139 2.2021 -177.5501 -0.2302 179.8129 179.8325 -0.1244 -0.2933 179.4489 -0.0554 179.9551 -0.1848 179.9321 0.2896 -179.7209 179.4295 -1.0307 -0.4743 179.0655 176.819 -2.9277 -2.7147 177.5386 179.105 -1.1795 -1.3606 178.355 -44.4339 135.7458 136.0153 -43.8051 54.4682 -126.7137 177.8158 -3.3662 -63.3756 115.4425 179.9437 0.3454 -0.2304 -179.8287 179.8699 -0.3381 0.0448 179.8369 0.0852 179.8786 -179.4554 0.338 -0.1714 -179.8897 179.781 0.0628 179.2593 -0.4742 0.3738 -179.3596 -179.0079 0.8713 -0.1201 179.7591 0.3186 177.1599 179.9175 -3.2411 0.2381 179.9497 -179.5532 0.1584 0.0583 179.5426 -179.7331 -0.2489 -0.2104 -179.8288 -177.046 3.3356 150.9748 -89.5336 30.1134 -32.1358 87.3558 -152.9972 0.0227 179.639 -179.4609 0.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2655.5974581408 42 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= 716 RedAO= T EigKep= 1.43D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.86D-07 NBFU= 712 Berny optimization. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00116 0.00507 0.00817 0.01130 0.01293 0.01365 0.01518 0.01599 0.01615 0.01697 0.01742 0.01802 0.02043 0.02094 0.02097 0.02110 0.02119 0.02140 0.02152 0.02160 0.02167 0.02178 0.02187 0.02260 0.02279 0.02283 0.02297 0.02368 0.02403 0.02436 0.02510 0.03791 0.04395 0.05394 0.05929 0.06722 0.10134 0.10422 0.10925 0.13471 0.15805 0.15953 0.15995 0.15999 0.16000 0.16001 0.16002 0.16018 0.16039 0.16157 0.16214 0.21358 0.22002 0.22252 0.22633 0.23121 0.23185 0.23309 0.23505 0.23750 0.24080 0.24465 0.24580 0.24931 0.24982 0.24993 0.25004 0.25045 0.25229 0.25334 0.26324 0.27523 0.29510 0.32044 0.32470 0.33210 0.33306 0.34812 0.34907 0.35065 0.35110 0.35204 0.35299 0.35398 0.35465 0.35525 0.35611 0.35735 0.36044 0.36301 0.36858 0.38352 0.40639 0.41630 0.41884 0.42100 0.42700 0.43422 0.44935 0.45060 0.45391 0.45679 0.46324 0.46494 0.46679 0.47926 0.48369 0.50381 0.51723 0.52314 0.53230 0.53571 0.54061 0.56168 0.56834 0.57363 0.58246 0.86142 0.87094 -1.17552722e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56323 2.58188 2.56085 2.34640 2.33833 2.57451 2.78883 2.69244 2.58959 2.80207 2.59157 2.53105 2.52453 2.53069 2.52360 2.66276 2.68758 2.63910 2.80428 2.85226 2.05782 2.05486 2.64484 2.64836 2.59786 2.03610 2.57578 2.03710 2.63163 2.62962 2.63285 2.04458 2.65366 2.04628 2.63268 2.04685 2.04264 2.63811 2.83198 2.63014 2.04764 2.04614 2.04919 2.05148 2.04849 2.08595 2.14664 2.04628 2.13998 2.10885 2.03434 2.02873 2.02576 2.07556 2.14004 2.06758 2.14045 2.07290 2.06977 1.97951 1.90736 1.85298 1.93568 1.91469 1.86868 2.06014 2.17745 2.04558 2.03224 2.23734 2.01360 2.10363 2.11067 2.06889 2.10037 2.09190 2.09091 2.12408 1.99897 2.16013 2.14632 2.11186 2.02488 2.09754 2.09091 2.09473 2.09547 2.08532 2.10239 2.11161 2.08294 2.08862 2.06998 2.08661 2.12659 2.11326 2.08439 2.08450 2.10023 2.09207 2.09085 2.07480 2.10305 2.10532 2.13667 2.03343 2.11307 2.14049 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-0.00002 0.00005 -0.00010 0.00005 0.00002 -0.00006 0.00008 0.00005 0.00007 0.00004 0.00006 -0.00026 -0.00019 -0.00017 -0.00009 0.00009 0.00014 -0.00000 0.00005 0.00002 0.00003 0.00011 0.00012 0.00012 0.00013 0.00017 0.00018 0.00018 0.00019 -0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00030 -0.00035 -0.00028 -0.00029 -0.00034 -0.00027 -0.00001 -0.00001 -0.00000 0.00000 2.56325 2.58187 2.56087 2.34639 2.33832 2.57453 2.78885 2.69242 2.58959 2.80210 2.59157 2.53105 2.52453 2.53069 2.52360 2.66277 2.68760 2.63909 2.80427 2.85225 2.05781 2.05486 2.64485 2.64835 2.59786 2.03609 2.57578 2.03709 2.63163 2.62961 2.63284 2.04458 2.65365 2.04628 2.63268 2.04684 2.04264 2.63811 2.83198 2.63014 2.04764 2.04614 2.04919 2.05148 2.04849 2.08600 2.14664 2.04622 2.13999 2.10886 2.03433 2.02873 2.02576 2.07556 2.14006 2.06757 2.14045 2.07290 2.06977 1.97947 1.90740 1.85296 1.93572 1.91469 1.86867 2.06012 2.17746 2.04560 2.03225 2.23735 2.01359 2.10361 2.11069 2.06889 2.10038 2.09191 2.09089 2.12409 1.99898 2.16012 2.14627 2.11191 2.02488 2.09754 2.09091 2.09473 2.09547 2.08532 2.10239 2.11161 2.08295 2.08861 2.06998 2.08662 2.12659 2.11326 2.08441 2.08448 2.10024 2.09207 2.09086 2.07480 2.10305 2.10533 2.13666 2.03343 2.11308 2.14049 2.04085 2.10184 1.84674 1.86149 1.96754 1.84842 1.95868 1.97152 2.20977 2.03646 2.03695 -3.12081 0.02084 -0.08194 3.05971 1.33313 -0.83635 -2.84630 -1.71157 2.40213 0.39217 -3.03204 0.10543 0.00902 -3.13669 0.00365 -3.13799 -3.13366 0.00788 -3.09720 0.04516 0.04028 -3.10055 -0.00464 3.13818 3.14098 0.00062 -0.00022 -3.13599 0.00823 -3.13826 -0.00570 3.13091 -0.00533 3.14116 3.13461 -0.00958 -0.00693 3.13207 3.08602 -0.05115 -0.04271 3.10331 3.12362 -0.01884 -0.03081 3.10991 -0.92313 2.22004 2.23080 -0.90922 0.66035 -2.49888 2.81439 -0.34484 -1.40811 1.71585 3.13821 -0.00278 -0.00492 3.13727 3.13905 -0.00943 -0.00100 3.13371 0.00268 3.14126 -3.13632 0.00226 0.00020 -3.13912 3.14044 0.00113 3.11543 -0.03225 -0.00934 3.12616 -3.11265 0.03410 0.01248 -3.12395 0.00966 3.10220 -3.13254 -0.03999 0.00072 3.13998 -3.13783 0.00143 0.00235 3.13646 -3.13234 0.00177 -0.00822 3.13889 -3.10077 0.04634 2.61279 -1.58719 0.50101 -0.57703 1.50617 -2.68881 0.00222 3.13828 -3.13190 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.000886 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.003247e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3564 1.3663 1.3551 1.2417 1.2374 1.3624 1.4758 1.4248 1.3703 1.4828 1.3714 1.3394 1.3359 1.3392 1.3354 1.4091 1.4222 1.3966 1.484 1.5094 1.0889 1.0874 1.3996 1.4015 1.3747 1.0775 1.363 1.078 1.3926 1.3915 1.3932 1.0819 1.4043 1.0828 1.3932 1.0831 1.0809 1.396 1.4986 1.3918 1.0836 1.0828 1.0844 1.0856 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.5159 122.9937 117.243 122.6121 120.8284 116.5591 116.2378 116.0673 118.921 122.6152 118.4638 122.6387 118.7684 118.5889 113.4174 109.2839 106.1681 110.9063 109.7035 107.0675 118.0374 124.7588 117.2033 116.4386 128.1904 115.371 120.5291 120.9322 118.5386 120.3423 119.857 119.8006 121.701 114.5328 123.7662 122.9751 121.0008 116.017 120.1802 119.8004 120.0194 120.0617 119.4799 120.4582 120.9863 119.3437 119.6688 118.6013 119.5541 121.8445 121.0808 119.4269 119.4332 120.3346 119.867 119.797 118.8773 120.4957 120.6262 122.4219 116.5071 121.0701 122.6413 116.9315 120.4266 105.8124 106.6568 112.7328 105.9053 112.2227 112.9576 126.6103 116.6803 116.7088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -178.8233 1.1805 -4.6994 175.3043 76.3906 -47.9088 -163.0714 -98.067 137.6336 22.471 -173.7316 6.0367 0.5173 -179.7145 0.2164 -179.7872 -179.5422 0.4543 -177.4599 2.5863 2.3083 -177.6455 -0.267 179.8039 179.9604 0.0313 -0.0122 -179.6775 0.469 -179.8032 -0.3289 179.3867 -0.3016 179.9707 179.597 -0.553 -0.3993 179.4507 176.8311 -2.9199 -2.437 177.812 178.9652 -1.0874 -1.7654 178.1819 -52.8927 127.1969 127.8092 -52.1012 37.8283 -143.1826 161.243 -19.768 -80.6889 98.3001 179.8075 -0.1593 -0.28 179.7533 179.8541 -0.5398 -0.0581 179.5481 0.1535 179.9809 -179.6966 0.1308 0.0098 -179.8591 179.9322 0.0633 178.5007 -1.849 -0.535 179.1153 -178.3402 1.9538 0.716 -178.99 0.5514 177.7407 -179.4819 -2.2927 0.0431 179.9089 -179.7826 0.0832 0.1339 179.7059 -179.4709 0.1011 -0.4705 179.8459 -177.6595 2.6568 149.719 -90.9193 28.7218 -33.045 86.3167 -154.0421 0.1278 179.811 -179.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461514965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171899 0.000000 2.179226 2.172140 0.000000 5.854262 5.749854 4.388094 0.000000 7.408423 6.623204 6.830927 4.739113 0.000000 7.816699 7.308861 6.339353 2.288742 4.063291 0.000000 8.475230 7.725459 7.377315 4.043914 2.316435 2.352021 0.000000 9.750987 10.139060 8.585715 4.539358 7.379259 4.345486 5.887821 0.000000 11.421984 11.470145 9.948073 5.729427 8.289533 4.766589 6.297841 2.396918 0.000000 8.732236 8.069468 7.380140 3.547253 3.582684 1.362302 1.371928 4.965675 5.099335 0.000000 6.080703 5.578660 5.095207 2.371172 2.380371 2.437509 2.441178 5.741965 6.850731 2.833910 0.000000 8.455835 8.058377 6.776638 2.679197 5.542509 1.479417 3.713996 3.786786 3.785681 2.461635 3.774169 0.000000 6.429771 6.055747 5.085018 1.244449 3.653880 1.428844 2.804943 4.719532 5.704748 2.455275 1.425724 2.475560 0.000000 7.187964 6.486393 6.320651 3.634853 1.238736 2.833240 1.486496 6.312998 7.172224 2.511194 1.402331 4.311789 2.477873 0.000000 4.767379 4.442069 4.163069 2.873013 2.906525 3.797726 3.816016 6.592209 8.001968 4.317363 1.483644 4.980174 2.505780 2.483448 0.000000 10.105313 9.401037 8.666766 4.720222 4.704985 2.437331 2.390145 5.157587 4.664860 1.411350 4.244209 2.871692 3.759665 3.784098 5.727677 0.000000 9.595403 8.742631 8.601655 5.414799 2.639385 3.617642 1.371976 6.816516 7.010897 2.388018 3.671915 4.849527 4.175943 2.426642 4.907984 2.749208 0.000000 9.225861 9.118910 7.694179 3.412325 6.311529 2.497272 4.448038 2.401621 2.402600 3.217899 4.609575 1.509859 3.361550 5.111971 5.759176 3.337074 5.465002 0.000000 3.603696 3.207975 2.775588 2.927094 4.112147 4.403266 4.879265 7.170386 8.563161 5.172463 2.510405 5.333831 3.036266 3.656656 1.403885 6.563402 6.038500 6.239961 0.000000 11.062271 10.253825 9.732443 5.941859 4.870110 3.681158 2.758852 6.203768 5.600237 2.419425 5.055215 4.248873 4.873417 4.242820 6.506864 1.377332 2.382717 4.615909 7.466760 0.000000 4.966492 4.912936 4.961974 4.074238 2.964620 4.879998 4.448926 7.200682 8.804523 5.191911 2.517602 6.126633 3.683786 3.024962 1.406107 6.560754 5.304829 6.717267 2.409517 7.167690 0.000000 10.833272 9.956694 9.708577 6.244952 4.003581 4.156944 2.390600 6.981705 6.741843 2.795613 4.829152 5.093029 5.052106 3.709674 6.162219 2.411914 1.365465 5.564832 7.243402 1.406437 6.622014 0.000000 2.371730 2.371758 2.373779 4.130155 5.050590 5.776663 6.155074 8.201259 9.767225 6.536514 3.791008 6.662737 4.383985 4.828209 2.429566 7.936121 7.239789 7.493282 1.394456 8.804467 2.773627 8.498276 0.000000 4.161227 4.411546 4.748565 5.012186 4.176078 6.150748 5.823965 8.232656 9.982877 6.555161 3.801271 7.314918 4.858726 4.374726 2.439343 7.936689 6.644279 7.898257 2.788364 8.555232 1.394571 7.978740 2.402693 0.000000 2.787613 3.194530 3.616561 5.047368 5.091754 6.541048 6.568257 8.699332 10.433159 7.144925 4.311320 7.558443 5.154664 5.133972 2.827678 8.555220 7.515207 8.252465 2.430495 9.301216 2.419888 8.836054 1.397552 1.393673 0.000000 8.795865 8.997250 7.501273 3.296820 6.361361 3.071852 4.840792 1.340354 2.734581 3.865603 4.574288 2.544984 3.444989 5.223239 5.499191 4.253900 5.904794 1.397171 6.029613 5.441516 6.270816 6.187110 7.149258 7.358190 7.760310 0.000000 10.595483 10.455004 9.009744 4.786431 7.380651 3.631891 5.320449 2.730921 1.342039 4.028112 5.887223 2.539575 4.687442 6.217718 7.106500 3.643282 6.119595 1.393627 7.612379 4.745603 8.037689 5.912768 8.879624 9.249590 9.639398 2.365178 0.000000 1.354641 1.359548 1.354375 4.887225 6.379228 6.706031 7.341642 9.087957 10.581449 7.588148 5.007827 7.391605 5.360852 6.100128 3.796135 8.948256 8.465239 8.295861 2.499060 9.891955 4.272678 9.677836 1.500051 3.777112 2.504036 8.020531 9.658997 0.000000 10.975303 11.255459 9.688919 5.548349 8.218488 4.971342 6.470870 1.339551 1.337166 5.417871 6.711849 4.187287 5.636274 7.139332 7.705992 5.258011 7.257432 2.677516 8.296572 6.208663 8.368438 7.171972 9.396572 9.464374 9.946701 2.270661 2.267991 10.256182 0.000000 9.215024 8.618867 7.428827 3.608212 5.980165 2.106057 3.974540 4.558619 3.987635 2.656602 4.465535 1.090125 3.292702 4.796781 5.742674 2.637167 4.931442 2.157587 6.063408 3.945457 6.926896 4.951164 7.419183 8.141332 8.368238 3.441046 2.646634 8.081494 4.690738 0.000000 7.759189 7.419195 5.970223 2.203340 5.923546 2.059038 4.392370 4.130859 4.381462 3.290778 3.872964 1.088690 2.473586 4.696004 4.840109 3.888761 5.631724 2.140813 4.911707 5.256936 6.085139 6.016982 6.170372 7.141294 7.189924 2.871503 3.215467 6.723597 4.664828 1.756622 0.000000 10.501114 9.864569 8.931899 4.865758 5.677277 2.698568 3.369159 4.783087 3.884980 2.161641 4.893044 2.530304 4.121982 4.665911 6.354940 1.078431 3.827596 2.811446 7.060952 2.129225 7.282253 3.389280 8.445026 8.633221 9.160892 3.951399 2.809677 9.358918 4.678866 2.073687 3.574140 0.000000 9.503381 8.613871 8.715994 5.935047 2.166921 4.416104 2.064112 7.598927 7.983428 3.319964 3.884299 5.752780 4.700609 2.493304 4.878022 3.825305 1.079602 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4.593998 4.288417 7.805940 0.000000 11.642198 10.659240 10.547701 7.293994 4.617219 5.231710 3.359712 7.476670 7.710648 3.870516 5.758174 6.134415 6.088798 4.544842 7.019718 3.396538 2.116532 6.488416 8.080000 2.177620 7.407240 1.080918 9.293710 8.717690 9.590306 6.763526 7.015032 10.463149 7.874996 5.973466 7.089721 4.291335 2.495741 8.090013 2.523514 6.842595 0.000000 4.827931 5.220121 5.710570 5.858927 4.764686 6.952653 6.499668 8.649357 10.597294 7.283560 4.658679 8.117375 5.711015 5.094716 3.410198 8.625964 7.217316 8.575488 3.871111 9.175229 2.149069 8.536249 3.385345 1.083566 2.147117 7.873071 9.953328 4.644719 9.955526 8.980189 8.002123 9.343098 6.800944 4.953030 10.237543 2.468900 9.179803 0.000000 2.514530 3.264661 3.961011 5.999455 6.045761 7.589333 7.618726 9.712117 11.437468 8.206274 5.384325 8.576553 6.195739 6.175369 3.900364 9.614485 8.537406 9.276504 3.409071 10.354800 3.400198 9.865647 2.157651 2.155224 1.082772 8.792781 10.649905 2.708128 10.953644 9.379888 8.171088 10.210971 8.233678 4.297939 11.431292 4.291213 10.613187 2.481887 0.000000 8.254017 8.513118 7.272542 2.867157 5.371593 2.730515 4.129193 2.065490 3.811203 3.437831 3.680871 2.794400 2.807415 4.306468 4.545964 4.116602 5.212925 2.161925 5.354003 5.207834 5.059091 5.694628 6.424884 6.189699 6.805641 1.084383 3.363958 7.514935 3.245037 3.807474 3.107490 4.127742 5.888871 5.405875 5.929396 4.858551 6.677930 6.794020 7.771199 0.000000 11.065619 10.894067 9.416391 5.256222 7.923588 4.037622 5.787529 3.808871 2.070955 4.429797 6.420721 2.742390 5.175195 6.744723 7.665659 3.888129 6.548531 2.155218 8.112804 4.962392 8.641124 6.235873 9.394389 9.857806 10.208433 3.361340 1.085595 10.113870 3.246996 2.429586 3.264026 2.887548 7.592741 7.614906 5.020413 8.575500 7.126741 10.650532 11.219058 4.290117 0.000000 12.085129 12.503440 11.023179 6.640999 9.073175 6.034443 7.356381 2.064040 2.063918 6.370514 7.695864 5.269624 6.697903 8.050841 8.664716 6.107015 8.025336 3.760733 9.420946 6.906004 9.097674 7.850184 10.465878 10.183353 10.831751 3.246534 3.244703 11.445979 1.084015 5.742606 5.714941 5.543613 8.878430 9.345537 7.014360 8.741367 8.613657 10.655248 11.737794 4.120080 4.124561 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0501,-1.7189,-.0851;-5.8121,-.0412,-1.4435;-4.5311,-1.7843,-1.6402;-.1563,-1.4919,-.3985;-.5713,3.0803,.704;1.5576,-.0304,-.8003;1.4082,2.2235,-.1392;3.8686,-2.4362,1.8827;5.4359,-2.7564,.1116;2.1427,1.1923,-.6636;-.5172,.7693,.1799;2.3443,-1.1567,-1.3393;.2425,-.3178,-.3335;-.0013,2.0623,.2919;-1.9088,.5186,.63;3.4772,1.4421,-1.0406;1.9551,3.4726,.0071;3.3119,-1.7446,-.341;-2.828,-.1097,-.2181;4.0182,2.6968,-.8896;-2.3332,.9051,1.9085;3.2423,3.7377,-.3545;-4.1317,-.3451,.2134;-3.6403,.673,2.3311;-4.5515,.0466,1.4859;3.0127,-1.8861,1.0117;4.5649,-2.1998,-.7399;-5.1162,-.9728,-.7261;5.0372,-2.8474,1.3829;2.8638,-.8339,-2.2402;1.6234,-1.9131,-1.6402;4.0779,.6453,-1.4472;1.2871,4.2074,.4264;-2.5234,-.4131,-1.2109;5.0454,2.8732,-1.1837;-1.6306,1.3857,2.5782;3.6388,4.7345,-.2218;-3.9477,.9752,3.3252;-5.5677,-.1389,1.8105;2.0648,-1.5458,1.4138;4.8787,-2.1095,-1.7752;5.7341,-3.2968,2.081; 0.2705798 0.0900555 0.0767565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.48D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.50D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 5.18124920e+00 2.72906040e+00 -1.39265729e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 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 0.001341996 0.001206142 -0.001582507 0.002413684 -0.000925153 -0.002391339 0.001324760 0.001103562 -0.001574941 -0.000410995 -0.004970728 0.002049137 -0.001386204 0.002856545 -0.002765846 0.001417667 0.000306309 0.000899988 0.000660772 0.000097380 0.000401959 -0.001589443 -0.002443688 -0.003319212 0.004374075 0.000510800 0.001276472 0.000255138 -0.000800790 0.000097090 0.000565673 -0.000934080 0.000581466 -0.000246360 -0.000020291 -0.000983593 -0.001209776 0.001853325 -0.001064813 -0.000144528 0.000315564 0.000079589 0.002196436 0.000831648 0.000767250 0.000475224 -0.000527053 0.000821148 -0.001576885 -0.000442495 -0.000540799 -0.001986386 0.001889852 0.001643044 -0.000140363 -0.000242481 0.000029701 0.001026017 0.000885446 -0.000094967 -0.000209212 0.000246526 -0.000962401 0.000832515 0.000910989 -0.000110911 -0.001415181 -0.001692688 0.002014880 -0.000366206 0.000388300 -0.000493186 -0.000140817 0.000020764 -0.000359434 0.000612360 -0.000473676 -0.000438943 0.000446756 -0.000590573 -0.000954253 -0.004978335 -0.000769832 0.005229253 -0.001588806 0.001207353 0.001254065 0.000494466 0.000733123 0.000833963 -0.001583772 -0.000553836 -0.000058176 0.000803223 -0.000877784 0.000407997 -0.001407938 -0.000066419 -0.000533324 0.000581034 -0.000702320 0.000946920 0.000997201 0.000337726 0.000234018 0.000861731 0.000950029 -0.000478084 0.000329043 0.000997054 -0.000412861 -0.000339856 0.000168729 -0.001219686 -0.001042238 -0.000698721 0.000162970 -0.001666727 -0.000128295 0.000168276 0.000393283 0.000878100 0.001217628 0.001026973 -0.000834362 -0.000777537 0.005229253 0.001391635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42854051529 -1439.42855835714 -0.000017841854 -1439.42855827614 0.000000080997 -1439.42855864778 -0.000000371634 -1439.42855865938 -0.000000011603 -1439.42855866283 -0.000000003456 -1439.42855866313 -0.000000000294 -1439.42855866295 0.000000000181 -1439.42855866300 -0.000000000050 -1439.42855866 9 1.433909682637e+03 -8.680488727390e+03 3.150871205024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830025384 LenY= 2829469614 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) PT215715.100S Thu Nov 9 15:16:38 2023 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 F F F O O N N N N C 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 -0.136568 -0.095130 -0.137054 -0.421873 -0.438858 0.340567 0.097076 -0.186792 -0.155934 -0.175579 1.024312 -1.111174 -0.857930 -0.730901 1.243158 0.251874 0.349740 1.054143 -0.586850 -0.412305 -0.151314 -0.331391 -0.445357 -0.588398 -0.415164 -0.104868 -0.370026 0.942272 0.006282 0.238118 0.249146 0.193866 0.218743 0.174221 0.199059 0.171941 0.192948 0.171584 0.177200 0.191265 0.185664 0.180286 -0.00000 -24.72110 -24.72060 -24.71628 -19.10788 -19.10425 -14.42456 -14.39413 -14.33140 -14.33135 -10.43595 -10.30701 -10.29670 -10.29522 -10.24618 -10.24458 -10.23039 -10.23012 -10.22820 -10.21614 -10.20798 -10.20732 -10.20586 -10.20069 -10.19995 -10.19053 -10.19004 -10.18608 -10.18457 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2.37420 2.40496 2.41034 2.41491 2.41790 2.42392 2.44584 2.45074 2.45842 2.47741 2.49055 2.50667 2.52400 2.52621 2.55068 2.57528 2.60068 2.61321 2.63106 2.63507 2.65564 2.67386 2.68372 2.68987 2.69865 2.70656 2.71239 2.71918 2.73053 2.74065 2.74721 2.75339 2.75836 2.76681 2.77019 2.77498 2.78375 2.79425 2.79648 2.80985 2.81339 2.81820 2.82908 2.83078 2.84059 2.84271 2.84928 2.85381 2.86187 2.87039 2.88153 2.88632 2.89140 2.89506 2.90528 2.91007 2.91876 2.92148 2.93553 2.93993 2.94152 2.95472 2.96043 2.96425 2.97471 2.98613 3.00042 3.00199 3.01049 3.03940 3.04468 3.05303 3.07116 3.10700 3.12221 3.19808 3.21332 3.24107 3.25290 3.28507 3.28780 3.32644 3.34144 3.34836 3.35546 3.38235 3.39203 3.41318 3.42331 3.44449 3.48453 3.49202 3.50525 3.52825 3.56054 3.57614 3.57917 3.59639 3.60840 3.62415 3.63765 3.66512 3.67531 3.69142 3.71293 3.73147 3.74462 3.75202 3.75913 3.76684 3.77660 3.77700 3.78355 3.79675 3.82287 3.87341 3.88044 3.90974 3.91284 3.91863 3.92847 3.94333 3.95651 3.97476 3.99982 4.02233 4.02949 4.04746 4.10117 4.11851 4.15728 4.15871 4.17044 4.17311 4.19568 4.27661 4.28906 4.37921 4.40712 4.43076 4.49287 4.70079 4.84821 4.89480 4.90115 4.91897 4.92391 4.95221 5.08083 5.11830 5.13812 5.26400 5.26911 5.30122 5.35484 5.79215 5.81802 6.32091 6.34915 6.36359 6.38515 6.39425 6.41051 6.46459 6.71910 6.72794 23.50295 23.62990 23.69240 23.76149 23.80050 23.87549 23.91689 23.93764 23.94198 23.94675 23.95484 23.96835 23.99401 24.03853 24.08021 24.09248 24.10431 24.11349 24.16736 24.18209 35.55092 35.60766 35.61941 35.64137 50.04885 50.06644 66.75130 66.76524 66.81392 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 F F F O O N N N N C 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 -0.138082 -0.101987 -0.137354 -0.427811 -0.451488 0.365854 0.109702 -0.177648 -0.169666 -0.146990 0.915109 -1.022978 -0.881494 -0.663710 1.264439 0.168404 0.336453 1.041945 -0.514340 -0.378121 -0.389991 -0.340608 -0.304511 -0.544412 -0.392316 -0.182700 -0.361258 0.940447 0.016472 0.236729 0.253501 0.210093 0.217489 0.174373 0.198577 0.170163 0.192527 0.172048 0.178206 0.204602 0.180764 0.179568 -0.00000 5.13924369e+00 2.66460565e+00 -1.37717119e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.0627 6.7728 -3.5004 15.1247 -165.2821 -170.9190 -158.2343 26.3162 -29.4611 0.1547 -0.4703 -6.1072 6.5775 26.3162 -29.4611 0.1547 56.6976 59.2929 -32.7098 60.8818 156.7459 0.7942 -27.5598 1.5554 -29.7146 1.7077 -13097.5023 -3549.0348 -1272.0430 662.2010 -437.2479 593.0788 -21.4783 -74.1180 110.9977 -2658.3331 -2110.6417 -864.7325 -71.6760 16.8701 -1.5518 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1439.4285587 8.051E-9 6.528E-6 -5.6345976,1.6199441,4.0146535,24.522415,15.5945286,3.8899088 C01 [X(C20H13F3N4O2)] -4.7830731 -3.4929802 -0.5743257 0.000001411 0.000012359 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Gaussian 16 GINC-DEPAZ02 APULGAR Optimization Triflumezopyrim CONF6 water EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7601,2.2613,-.5725;5.7381,.2672,-1.4325;4.2775,1.7404,-2.0761;-.0646,1.3005,-.765;.8273,-2.7379,1.5128;-1.5979,-.3976,-.7485;-1.2156,-2.3633,.4883;-4.2179,2.3602,1.2154;-5.7718,2.0205,-.564;-2.0475,-1.5975,-.2859;.5304,-.6705,.3922;-2.4919,.4495,-1.5616;-.333,.149,-.3861;.1578,-1.9365,.8491;1.8758,-.1549,.7476;-3.3379,-2.0864,-.5716;-1.6247,-3.5816,.9668;-3.5399,1.1693,-.7481;2.7386,.3242,-.2449;-3.7406,-3.3083,-.0872;2.3121,-.1377,2.0793;-2.8666,-4.0758,.6996;3.9986,.8103,.0973;3.576,.3433,2.4138;4.431,.8205,1.4247;-3.2878,1.6978,.5154;-4.8264,1.3589,-1.2435;4.9283,1.2719,-.9836;-5.4135,2.4902,.6337;-2.9528,-.1572,-2.3396;-1.8522,1.1745,-2.0592;-4.0136,-1.4988,-1.1708;-.8891,-4.099,1.5612;2.4241,.3167,-1.2801;-4.7353,-3.6703,-.315;1.6522,-.4985,2.8587;-3.1537,-5.0394,1.0965;3.893,.3526,3.4499;5.4132,1.1982,1.6797;-2.3173,1.585,.9857;-5.1056,.9621,-2.2146;-6.1708,3.028,1.1926; Optimization Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6/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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3564 1.3663 1.3551 1.2417 1.2374 1.3624 1.4758 1.4248 1.3703 1.4828 1.3714 1.3394 1.3359 1.3392 1.3354 1.4091 1.4222 1.3966 1.484 1.5094 1.0889 1.0874 1.3996 1.4015 1.3747 1.0775 1.363 1.078 1.3926 1.3915 1.3932 1.0819 1.4043 1.0828 1.3932 1.0831 1.0809 1.396 1.4986 1.3918 1.0836 1.0828 1.0844 1.0856 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.5159 122.9937 117.243 122.6121 120.8284 116.5591 116.2378 116.0673 118.921 122.6152 118.4638 122.6387 118.7684 118.5889 113.4174 109.2839 106.1681 110.9063 109.7035 107.0675 118.0374 124.7588 117.2033 116.4386 128.1904 115.371 120.5291 120.9322 118.5386 120.3423 119.857 119.8006 121.701 114.5328 123.7662 122.9751 121.0008 116.017 120.1802 119.8004 120.0194 120.0617 119.4799 120.4582 120.9863 119.3437 119.6688 118.6013 119.5541 121.8445 121.0808 119.4269 119.4332 120.3346 119.867 119.797 118.8773 120.4957 120.6262 122.4219 116.5071 121.0701 122.6413 116.9315 120.4266 105.8124 106.6568 112.7328 105.9053 112.2227 112.9576 126.6103 116.6803 116.7088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -178.8233 1.1805 -4.6994 175.3043 76.3906 -47.9088 -163.0714 -98.067 137.6336 22.471 -173.7316 6.0367 0.5173 -179.7145 0.2164 -179.7872 -179.5422 0.4543 -177.4599 2.5863 2.3083 -177.6455 -0.267 179.8039 179.9604 0.0313 -0.0122 -179.6775 0.469 -179.8032 -0.3289 179.3867 -0.3016 179.9707 179.597 -0.553 -0.3993 179.4507 176.8311 -2.9199 -2.437 177.812 178.9652 -1.0874 -1.7654 178.1819 -52.8927 127.1969 127.8092 -52.1012 37.8283 -143.1826 161.243 -19.768 -80.6889 98.3001 179.8075 -0.1593 -0.28 179.7533 179.8541 -0.5398 -0.0581 179.5481 0.1535 179.9809 -179.6966 0.1308 0.0098 -179.8591 179.9322 0.0633 178.5007 -1.849 -0.535 179.1153 -178.3402 1.9538 0.716 -178.99 0.5514 177.7407 -179.4819 -2.2927 0.0431 179.9089 -179.7826 0.0832 0.1339 179.7059 -179.4709 0.1011 -0.4705 179.8459 -177.6595 2.6568 149.719 -90.9193 28.7218 -33.045 86.3167 -154.0421 0.1278 179.811 -179.4445 0.2387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00103 0.00397 0.00617 0.00747 0.00813 0.00937 0.01242 0.01377 0.01509 0.01560 0.01572 0.01602 0.01696 0.01735 0.01762 0.01935 0.01987 0.02035 0.02202 0.02278 0.02318 0.02426 0.02602 0.02642 0.02862 0.02904 0.02911 0.03015 0.03086 0.03777 0.03972 0.04496 0.04876 0.04982 0.05932 0.06042 0.09080 0.10748 0.11015 0.11149 0.11796 0.11917 0.12006 0.12147 0.12312 0.12332 0.12432 0.12723 0.13150 0.13785 0.13828 0.13967 0.17351 0.18169 0.18831 0.18898 0.18929 0.19151 0.19401 0.19705 0.20114 0.20842 0.21173 0.21428 0.22402 0.22444 0.23092 0.23423 0.23565 0.23763 0.24108 0.24757 0.26427 0.26907 0.27671 0.29031 0.29530 0.30550 0.30809 0.32528 0.32886 0.33383 0.33957 0.34161 0.35236 0.35393 0.35687 0.35784 0.35839 0.36012 0.36115 0.36265 0.36337 0.36474 0.36737 0.37441 0.38272 0.38411 0.39165 0.41716 0.43145 0.43537 0.43797 0.44205 0.44873 0.45236 0.46038 0.46495 0.46734 0.49372 0.49798 0.49815 0.50361 0.51017 0.52676 0.56433 0.61174 0.67190 0.70738 Angle between quadratic step and forces= 73.05 degrees. 1 2 0.00026596 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56323 2.58188 2.56085 2.34640 2.33833 2.57451 2.78883 2.69244 2.58959 2.80207 2.59157 2.53105 2.52453 2.53069 2.52360 2.66276 2.68758 2.63910 2.80428 2.85226 2.05782 2.05486 2.64484 2.64836 2.59786 2.03610 2.57578 2.03710 2.63163 2.62962 2.63285 2.04458 2.65366 2.04628 2.63268 2.04685 2.04264 2.63811 2.83198 2.63014 2.04764 2.04614 2.04919 2.05148 2.04849 2.08595 2.14664 2.04628 2.13998 2.10885 2.03434 2.02873 2.02576 2.07556 2.14004 2.06758 2.14045 2.07290 2.06977 1.97951 1.90736 1.85298 1.93568 1.91469 1.86868 2.06014 2.17745 2.04558 2.03224 2.23734 2.01360 2.10363 2.11067 2.06889 2.10037 2.09190 2.09091 2.12408 1.99897 2.16013 2.14632 2.11186 2.02488 2.09754 2.09091 2.09473 2.09547 2.08532 2.10239 2.11161 2.08294 2.08862 2.06998 2.08661 2.12659 2.11326 2.08439 2.08450 2.10023 2.09207 2.09085 2.07480 2.10305 2.10532 2.13667 2.03343 2.11307 2.14049 2.04084 2.10184 1.84677 1.86151 1.96756 1.84840 1.95866 1.97148 2.20977 2.03646 2.03695 -3.12105 0.02060 -0.08202 3.05964 1.33327 -0.83617 -2.84613 -1.71159 2.40216 0.39219 -3.03219 0.10536 0.00903 -3.13661 0.00378 -3.13788 -3.13360 0.00793 -3.09726 0.04514 0.04029 -3.10050 -0.00466 3.13817 3.14090 0.00055 -0.00021 -3.13596 0.00818 -3.13816 -0.00574 3.13089 -0.00526 3.14108 3.13456 -0.00965 -0.00697 3.13201 3.08628 -0.05096 -0.04253 3.10340 3.12353 -0.01898 -0.03081 3.10986 -0.92315 2.22000 2.23069 -0.90934 0.66023 -2.49901 2.81422 -0.34502 -1.40829 1.71566 3.13823 -0.00278 -0.00489 3.13729 3.13905 -0.00942 -0.00101 3.13370 0.00268 3.14126 -3.13630 0.00228 0.00017 -3.13913 3.14041 0.00111 3.11542 -0.03227 -0.00934 3.12615 -3.11262 0.03410 0.01250 -3.12396 0.00962 3.10216 -3.13255 -0.04001 0.00075 3.14000 -3.13780 0.00145 0.00234 3.13646 -3.13236 0.00176 -0.00821 3.13890 -3.10074 0.04637 2.61309 -1.58684 0.50129 -0.57674 1.50651 -2.68854 0.00223 3.13829 -3.13190 0.00417 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00006 0.00001 0.00002 -0.00007 -0.00006 -0.00008 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00021 -0.00023 -0.00016 -0.00019 -0.00021 -0.00014 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 -0.00005 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00008 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00000 0.00029 0.00028 0.00003 0.00002 -0.00012 -0.00017 -0.00016 0.00011 0.00007 0.00008 0.00038 0.00033 0.00014 0.00009 -0.00026 -0.00026 -0.00013 -0.00012 0.00014 0.00011 0.00000 -0.00002 0.00005 0.00003 0.00018 0.00016 0.00000 -0.00002 -0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00004 0.00010 0.00012 0.00009 0.00011 -0.00054 -0.00049 -0.00029 -0.00024 0.00025 0.00027 -0.00000 0.00003 -0.00010 -0.00011 0.00014 0.00013 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 0.00007 0.00006 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00006 0.00001 0.00002 -0.00007 -0.00006 -0.00008 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00021 -0.00023 -0.00016 -0.00019 -0.00021 -0.00014 -0.00002 -0.00001 -0.00001 -0.00000 2.56326 2.58183 2.56091 2.34640 2.33831 2.57454 2.78884 2.69239 2.58958 2.80216 2.59155 2.53105 2.52452 2.53068 2.52360 2.66277 2.68760 2.63906 2.80429 2.85224 2.05781 2.05486 2.64485 2.64833 2.59786 2.03609 2.57578 2.03710 2.63164 2.62961 2.63284 2.04458 2.65365 2.04628 2.63269 2.04685 2.04264 2.63812 2.83197 2.63013 2.04764 2.04614 2.04919 2.05148 2.04849 2.08599 2.14663 2.04622 2.14000 2.10886 2.03432 2.02873 2.02576 2.07556 2.14005 2.06758 2.14046 2.07286 2.06979 1.97948 1.90739 1.85296 1.93572 1.91469 1.86867 2.06013 2.17745 2.04560 2.03224 2.23738 2.01357 2.10357 2.11071 2.06891 2.10037 2.09191 2.09090 2.12409 1.99899 2.16011 2.14628 2.11190 2.02488 2.09753 2.09090 2.09475 2.09547 2.08532 2.10239 2.11160 2.08295 2.08862 2.06998 2.08662 2.12659 2.11325 2.08442 2.08449 2.10023 2.09207 2.09086 2.07481 2.10304 2.10532 2.13666 2.03342 2.11309 2.14049 2.04084 2.10184 1.84674 1.86148 1.96754 1.84842 1.95870 1.97150 2.20977 2.03646 2.03695 -3.12077 0.02088 -0.08199 3.05966 1.33314 -0.83634 -2.84629 -1.71148 2.40223 0.39228 -3.03181 0.10569 0.00916 -3.13652 0.00351 -3.13813 -3.13373 0.00781 -3.09712 0.04525 0.04029 -3.10052 -0.00461 3.13820 3.14108 0.00070 -0.00021 -3.13598 0.00818 -3.13821 -0.00572 3.13088 -0.00527 3.14112 3.13466 -0.00953 -0.00688 3.13212 3.08575 -0.05145 -0.04282 3.10316 3.12378 -0.01871 -0.03081 3.10989 -0.92325 2.21989 2.23083 -0.90921 0.66019 -2.49904 2.81423 -0.34501 -1.40828 1.71567 3.13817 -0.00280 -0.00494 3.13728 3.13907 -0.00940 -0.00100 3.13372 0.00268 3.14127 -3.13631 0.00227 0.00022 -3.13910 3.14048 0.00116 3.11544 -0.03224 -0.00932 3.12618 -3.11265 0.03410 0.01247 -3.12396 0.00967 3.10222 -3.13254 -0.03999 0.00068 3.13995 -3.13788 0.00139 0.00236 3.13647 -3.13233 0.00177 -0.00822 3.13888 -3.10077 0.04633 2.61288 -1.58707 0.50113 -0.57694 1.50630 -2.68869 0.00221 3.13828 -3.13191 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001226 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3564 1.3663 1.3551 1.2417 1.2374 1.3624 1.4758 1.4248 1.3703 1.4828 1.3714 1.3394 1.3359 1.3392 1.3354 1.4091 1.4222 1.3966 1.484 1.5094 1.0889 1.0874 1.3996 1.4015 1.3747 1.0775 1.363 1.078 1.3926 1.3915 1.3932 1.0819 1.4043 1.0828 1.3932 1.0831 1.0809 1.396 1.4986 1.3918 1.0836 1.0828 1.0844 1.0856 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.5159 122.9937 117.243 122.6121 120.8284 116.5591 116.2378 116.0673 118.921 122.6152 118.4638 122.6387 118.7684 118.5889 113.4174 109.2839 106.1681 110.9063 109.7035 107.0675 118.0374 124.7588 117.2033 116.4386 128.1904 115.371 120.5291 120.9322 118.5386 120.3423 119.857 119.8006 121.701 114.5328 123.7662 122.9751 121.0008 116.017 120.1802 119.8004 120.0194 120.0617 119.4799 120.4582 120.9863 119.3437 119.6688 118.6013 119.5541 121.8445 121.0808 119.4269 119.4332 120.3346 119.867 119.797 118.8773 120.4957 120.6262 122.4219 116.5071 121.0701 122.6413 116.9315 120.4266 105.8124 106.6568 112.7328 105.9053 112.2227 112.9576 126.6103 116.6803 116.7088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -178.8233 1.1805 -4.6994 175.3043 76.3906 -47.9088 -163.0714 -98.067 137.6336 22.471 -173.7316 6.0367 0.5173 -179.7145 0.2164 -179.7872 -179.5422 0.4543 -177.4599 2.5863 2.3083 -177.6455 -0.267 179.8039 179.9604 0.0313 -0.0122 -179.6775 0.469 -179.8032 -0.3289 179.3867 -0.3016 179.9707 179.597 -0.553 -0.3993 179.4507 176.8311 -2.9199 -2.437 177.812 178.9652 -1.0874 -1.7654 178.1819 -52.8927 127.1969 127.8092 -52.1012 37.8283 -143.1826 161.243 -19.768 -80.6889 98.3001 179.8075 -0.1593 -0.28 179.7533 179.8541 -0.5398 -0.0581 179.5481 0.1535 179.9809 -179.6966 0.1308 0.0098 -179.8591 179.9322 0.0633 178.5007 -1.849 -0.535 179.1153 -178.3402 1.9538 0.716 -178.99 0.5514 177.7407 -179.4819 -2.2927 0.0431 179.9089 -179.7826 0.0832 0.1339 179.7059 -179.4709 0.1011 -0.4705 179.8459 -177.6595 2.6568 149.719 -90.9193 28.7218 -33.045 86.3167 -154.0421 0.1278 179.811 -179.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2656.3137294253 42 42 42 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 -0.0458525930 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.171748 0.000000 2.174855 2.172076 0.000000 5.906508 5.931644 4.557000 0.000000 7.326161 6.466929 6.696237 4.721557 0.000000 7.825602 7.397718 6.391703 2.287976 4.058600 0.000000 8.436353 7.678712 7.320568 4.039689 2.315956 2.353642 0.000000 10.137423 10.512596 9.131855 4.721790 7.178713 4.280989 5.643933 0.000000 11.534433 11.675064 10.166346 5.756002 8.396708 4.827348 6.409695 2.386620 0.000000 8.713880 8.087519 7.372456 3.544081 3.577830 1.362374 1.370350 4.756931 5.199824 0.000000 6.072462 5.597169 5.093652 2.361772 2.370307 2.430092 2.433848 5.692943 6.919126 2.822309 0.000000 8.506231 8.233022 6.910588 2.692693 5.534325 1.475787 3.707084 3.787019 3.771131 2.452568 3.769093 0.000000 6.451510 6.161720 5.161923 1.241663 3.645032 1.424779 2.802662 4.748402 5.754618 2.449505 1.422209 2.476489 0.000000 7.143326 6.418787 6.248818 3.623927 1.237389 2.828917 1.482793 6.143530 7.267420 2.503350 1.396553 4.304069 2.472954 0.000000 4.761071 4.455102 4.163315 2.858534 2.890873 3.789932 3.808056 6.608956 8.058473 4.306073 1.483962 4.977377 2.501253 2.477077 0.000000 10.083395 9.415589 8.654595 4.714136 4.702982 2.431245 2.388288 4.872401 4.774031 1.409074 4.230558 2.850703 3.749746 3.776319 5.714324 0.000000 9.541699 8.647572 8.509962 5.410057 2.649986 3.616780 1.371401 6.487864 7.136277 2.384274 3.667401 4.836812 4.173277 2.428551 4.903519 2.745416 0.000000 9.365517 9.346838 7.949951 3.477834 6.280995 2.495316 4.405696 2.394437 2.395840 3.177456 4.610068 1.509350 3.384750 5.086258 5.772390 3.266756 5.401899 0.000000 3.604040 3.226579 2.779779 3.013516 4.014869 4.424842 4.836908 7.393955 8.683665 5.157681 2.504209 5.395084 3.079767 3.601061 1.399590 6.545278 5.980130 6.355030 0.000000 11.023516 10.219530 9.681682 5.934103 4.873481 3.674331 2.756724 5.835787 5.722756 2.415051 5.042767 4.225412 4.863499 4.237433 6.494968 1.374728 2.379578 4.530575 7.429606 0.000000 4.967467 4.922801 4.965601 3.975807 3.047369 4.832334 4.464203 7.044647 8.774639 5.170274 2.510825 6.056299 3.627198 3.064277 1.401452 6.538075 5.347578 6.629337 2.407717 7.168022 0.000000 10.779452 9.871583 9.621409 6.237110 4.012017 4.151634 2.388136 6.596551 6.870415 2.789982 4.819845 5.072663 5.044478 3.707597 6.153589 2.407463 1.363044 5.482761 7.188200 1.404254 6.650625 0.000000 2.378387 2.379357 2.380450 4.182492 4.964953 5.787475 6.116587 8.435834 9.867262 6.519249 3.782556 6.708839 4.408351 4.781372 2.420862 7.915939 7.187967 7.594231 1.393245 8.768791 2.769686 8.447965 0.000000 4.167343 4.412964 4.754271 4.927014 4.226234 6.108880 5.830371 8.139439 9.953045 6.533017 3.793448 7.254992 4.812248 4.396585 2.432141 7.913169 6.674333 7.830507 2.787574 8.551119 1.393155 7.998407 2.400567 0.000000 2.798378 3.190265 3.622841 5.023524 5.065239 6.523342 6.549638 8.787465 10.463910 7.123556 4.301564 7.548660 5.140587 5.117846 2.817604 8.531752 7.500678 8.269134 2.428627 9.279404 2.415907 8.817864 1.396026 1.391812 0.000000 9.130455 9.343859 7.996976 3.490904 6.132263 2.973859 4.559286 1.339376 2.727556 3.611052 4.494745 2.550591 3.455805 5.019124 5.490828 3.937558 5.553584 1.392600 6.227500 5.062519 6.097003 5.791893 7.352120 7.249214 7.821573 0.000000 10.646039 10.622430 9.149876 4.786146 7.506344 3.708565 5.467264 2.723748 1.339181 4.168837 5.957282 2.525477 4.731783 6.330901 7.153684 3.812745 6.288457 1.391533 7.700397 4.929345 8.014868 6.095254 8.943090 9.219984 9.649296 2.361297 0.000000 1.356403 1.366273 1.355144 4.997728 6.255293 6.740408 7.288917 9.469611 10.734480 7.575127 5.000657 7.487945 5.412837 6.034025 3.788164 8.931790 8.384646 8.472074 2.497730 9.845328 4.267653 9.601630 1.498620 3.772730 2.500183 8.362563 9.758525 0.000000 11.240885 11.557261 10.090695 5.655375 8.188674 4.980877 6.418728 1.335922 1.335432 5.374517 6.736395 4.185676 5.686272 7.119128 7.755265 5.167853 7.164753 2.676722 8.480584 6.077921 8.287388 7.042999 9.575896 9.412266 10.016464 2.271719 2.269034 10.538198 0.000000 9.213381 8.748430 7.479868 3.598073 5.982512 2.103620 3.985130 4.536019 3.980223 2.666730 4.456357 1.088950 3.282280 4.796790 5.731155 2.644936 4.941920 2.153360 6.083682 3.952618 6.873551 4.959795 7.429454 8.091429 8.345461 3.421113 2.647670 8.123588 4.680209 0.000000 7.831899 7.669997 6.155839 2.210538 5.936846 2.062536 4.405742 4.210179 4.279608 3.296468 3.884616 1.087385 2.481748 4.709164 4.852151 3.879868 5.641720 2.137111 5.008976 5.248809 6.015834 6.017110 6.246215 7.082719 7.193196 2.993890 3.089530 6.865969 4.654695 1.750224 0.000000 10.489086 9.913756 8.947330 4.857534 5.672006 2.688262 3.365782 4.541767 3.980648 2.158252 4.876209 2.502835 4.108264 4.655329 6.338095 1.077456 3.822861 2.742613 7.054943 2.126749 7.240836 3.384530 8.434179 8.593333 9.133853 3.686242 2.971908 9.363163 4.596568 2.071500 3.550665 0.000000 9.445492 8.482058 8.603630 5.936824 2.191116 4.420105 2.066508 7.274741 8.112080 3.318295 3.890572 5.745375 4.705984 2.505935 4.884972 3.820430 1.077986 6.333607 5.998897 3.387184 5.119354 2.157146 7.080542 6.355971 7.247321 6.360045 7.290844 8.316514 8.046619 5.917129 6.468712 4.897660 0.000000 3.925641 3.317836 2.468912 2.725238 4.436350 4.119393 4.853588 7.383805 8.401771 4.964745 2.712428 4.925864 2.903285 3.840101 2.152810 6.283109 6.052996 6.048106 1.081946 7.250329 3.391854 7.155803 2.149427 3.869478 3.405491 6.144710 7.325132 2.696484 8.355605 5.500786 4.430561 6.689717 6.208792 0.000000 12.058359 11.244797 10.658761 6.835776 5.929038 4.554384 3.839539 6.243156 5.789839 3.394328 6.101461 4.853857 5.828616 5.320183 7.562730 2.127813 3.365549 5.003870 8.474692 1.082847 8.238812 2.164738 9.824862 9.624686 10.354520 5.621537 5.114979 10.874648 6.269933 4.429239 5.901409 2.443106 4.300851 8.251418 0.000000 6.022020 5.974568 6.021413 4.394903 2.739805 4.856401 4.161771 6.732828 8.554292 4.978395 2.715030 6.132763 3.858593 2.887794 2.150587 6.260083 4.880853 6.538222 3.389631 6.756793 1.083144 6.154482 3.852791 2.146610 3.393881 5.892213 7.889823 5.350785 7.987943 6.953006 6.266217 7.024111 4.593998 4.288417 7.805940 0.000000 11.642198 10.659240 10.547701 7.293994 4.617219 5.231710 3.359712 7.476670 7.710648 3.870516 5.758174 6.134415 6.088798 4.544842 7.019718 3.396538 2.116532 6.488416 8.080000 2.177620 7.407240 1.080918 9.293710 8.717690 9.590306 6.763526 7.015032 10.463149 7.874996 5.973466 7.089721 4.291335 2.495741 8.090013 2.523514 6.842595 0.000000 4.827931 5.220121 5.710570 5.858927 4.764686 6.952653 6.499668 8.649357 10.597294 7.283560 4.658679 8.117375 5.711015 5.094716 3.410198 8.625964 7.217316 8.575488 3.871111 9.175229 2.149069 8.536249 3.385345 1.083566 2.147117 7.873071 9.953328 4.644719 9.955526 8.980189 8.002123 9.343098 6.800944 4.953030 10.237543 2.468900 9.179803 0.000000 2.514530 3.264661 3.961011 5.999455 6.045761 7.589333 7.618726 9.712117 11.437468 8.206274 5.384325 8.576553 6.195739 6.175369 3.900364 9.614485 8.537406 9.276504 3.409071 10.354800 3.400198 9.865647 2.157651 2.155224 1.082772 8.792781 10.649905 2.708128 10.953644 9.379888 8.171088 10.210971 8.233678 4.297939 11.431292 4.291213 10.613187 2.481887 0.000000 8.254017 8.513118 7.272542 2.867157 5.371593 2.730515 4.129193 2.065490 3.811203 3.437831 3.680871 2.794400 2.807415 4.306468 4.545964 4.116602 5.212925 2.161925 5.354003 5.207834 5.059091 5.694628 6.424884 6.189699 6.805641 1.084383 3.363958 7.514935 3.245037 3.807474 3.107490 4.127742 5.888871 5.405875 5.929396 4.858551 6.677930 6.794020 7.771199 0.000000 11.065619 10.894067 9.416391 5.256222 7.923588 4.037622 5.787529 3.808871 2.070955 4.429797 6.420721 2.742390 5.175195 6.744723 7.665659 3.888129 6.548531 2.155218 8.112804 4.962392 8.641124 6.235873 9.394389 9.857806 10.208433 3.361340 1.085595 10.113870 3.246996 2.429586 3.264026 2.887548 7.592741 7.614906 5.020413 8.575500 7.126741 10.650532 11.219058 4.290117 0.000000 12.085129 12.503440 11.023179 6.640999 9.073175 6.034443 7.356381 2.064040 2.063918 6.370514 7.695864 5.269624 6.697903 8.050841 8.664716 6.107015 8.025336 3.760733 9.420946 6.906004 9.097674 7.850184 10.465878 10.183353 10.831751 3.246534 3.244703 11.445979 1.084015 5.742606 5.714941 5.543613 8.878430 9.345537 7.014360 8.741367 8.613657 10.655248 11.737794 4.120080 4.124561 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0501,-1.7189,-.0851;-5.8121,-.0412,-1.4435;-4.5311,-1.7843,-1.6402;-.1563,-1.4919,-.3985;-.5713,3.0803,.704;1.5576,-.0304,-.8003;1.4082,2.2235,-.1392;3.8686,-2.4362,1.8827;5.4359,-2.7564,.1116;2.1427,1.1923,-.6636;-.5172,.7693,.1799;2.3443,-1.1567,-1.3393;.2425,-.3178,-.3335;-.0013,2.0623,.2919;-1.9088,.5186,.63;3.4772,1.4421,-1.0406;1.9551,3.4726,.0071;3.3119,-1.7446,-.341;-2.828,-.1097,-.2181;4.0182,2.6968,-.8896;-2.3332,.9051,1.9085;3.2423,3.7377,-.3545;-4.1317,-.3451,.2134;-3.6403,.673,2.3311;-4.5515,.0466,1.4859;3.0127,-1.8861,1.0117;4.5649,-2.1998,-.7399;-5.1162,-.9728,-.7261;5.0372,-2.8474,1.3829;2.8638,-.8339,-2.2402;1.6234,-1.9131,-1.6402;4.0779,.6453,-1.4472;1.2871,4.2074,.4264;-2.5234,-.4131,-1.2109;5.0454,2.8732,-1.1837;-1.6306,1.3857,2.5782;3.6388,4.7345,-.2218;-3.9477,.9752,3.3252;-5.5677,-.1389,1.8105;2.0648,-1.5458,1.4138;4.8787,-2.1095,-1.7752;5.7341,-3.2968,2.081; 0.2705798 0.0900555 0.0767565 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= 716 RedAO= T EigKep= 1.48D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.50D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855866294 -1439.42855866 1 1.433909683637e+03 -8.680488725146e+03 3.150871201779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830025384 LenY= 2829469614 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13042 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 3.99D+02 8.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 7.29D+01 1.38D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.78D-01 8.90D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.37D-03 4.73D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 9.45D-06 2.33D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.07D-08 1.40D-05. 68 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.15D-11 5.67D-07. 4 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 7.86D-14 3.34D-08. 2 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.43D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.26D-15 Solved reduced A of dimension 830 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.814 34.785 405.305 -46.836 28.642 329.014 489.437 32.588 439.675 -48.342 40.958 365.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152115.800S Thu Nov 9 17:56:09 2023 -24.72110 -24.72060 -24.71628 -19.10788 -19.10425 -14.42456 -14.39413 -14.33140 -14.33135 -10.43595 -10.30701 -10.29670 -10.29522 -10.24618 -10.24458 -10.23039 -10.23012 -10.22820 -10.21614 -10.20798 -10.20732 -10.20586 -10.20069 -10.19995 -10.19053 -10.19004 -10.18608 -10.18457 -10.18338 -1.32363 -1.23823 -1.23263 -1.07859 -1.05589 -1.02143 -0.99967 -0.96582 -0.90194 -0.88336 -0.85776 -0.83122 -0.81520 -0.79793 -0.78619 -0.75702 -0.73014 -0.71283 -0.68784 -0.67799 -0.67057 -0.66059 -0.64505 -0.63815 -0.62555 -0.60280 -0.59679 -0.58988 -0.57267 -0.55239 -0.54405 -0.54170 -0.53209 -0.50890 -0.50502 -0.50174 -0.49026 -0.48487 -0.48352 -0.48135 -0.47038 -0.46695 -0.46279 -0.45791 -0.44866 -0.44465 -0.44018 -0.43858 -0.42910 -0.42803 -0.42293 -0.42153 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24.11349 24.16736 24.18209 35.55092 35.60766 35.61941 35.64137 50.04885 50.06644 66.75130 66.76524 66.81392 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 F F F O O N N N N C 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 -0.138082 -0.101987 -0.137354 -0.427811 -0.451489 0.365853 0.109702 -0.177648 -0.169666 -0.146990 0.915109 -1.022978 -0.881493 -0.663710 1.264439 0.168404 0.336453 1.041945 -0.514340 -0.378121 -0.389991 -0.340608 -0.304511 -0.544412 -0.392316 -0.182700 -0.361257 0.940447 0.016473 0.236729 0.253501 0.210093 0.217489 0.174373 0.198577 0.170163 0.192527 0.172048 0.178206 0.204602 0.180764 0.179568 -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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.138082 -0.101987 -0.137354 -0.427811 -0.451489 0.365853 0.109702 -0.177648 -0.169666 -0.146990 0.915109 -0.532748 -0.881493 -0.663710 1.264439 0.378497 0.553942 1.041945 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107.8809 128.6025 133.8589 173.3831 192.0794 211.5231 219.8301 250.5456 280.2135 325.2970 330.8052 335.1078 350.6995 379.6251 404.3484 406.7551 414.0864 424.3549 443.8694 452.8330 464.6897 472.4020 523.9250 538.1888 555.7486 562.2875 573.1076 635.5145 640.6699 650.5230 660.3886 685.3543 692.2845 706.8359 716.5565 722.2067 737.5225 742.8443 759.1168 771.4971 783.5215 813.8169 830.4983 855.7431 870.1814 884.2620 912.1723 930.6354 945.9454 957.1577 987.1123 1004.3224 1009.5461 1013.7978 1014.3401 1024.2988 1032.4750 1040.2092 1065.9991 1068.1319 1077.6855 1087.5916 1091.5729 1101.0730 1129.6062 1131.0371 1165.1119 1195.8445 1201.3310 1209.4589 1216.8151 1235.5368 1261.0590 1276.3271 1300.0798 1304.3348 1316.8665 1340.3980 1347.2312 1352.4593 1376.1841 1391.4788 1413.0073 1423.8365 1452.1721 1456.8588 1469.0526 1478.3516 1496.2893 1519.6171 1523.3888 1569.7006 1607.8105 1612.5156 1621.9500 1627.0383 1642.2894 1657.8766 1680.1148 3102.9897 3145.0430 3172.2701 3181.9580 3183.4019 3195.9829 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0.000007180 -0.000003563 -0.000001652 -0.000001341 0.000005277 0.000000033 -0.000002570 0.000008013 0.000000734 -0.000001628 -0.000002594 0.000001183 -0.000002137 -0.000006573 0.000000961 -0.000005290 -0.000011728 0.000001690 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7601,2.2613,-.5725;5.7381,.2672,-1.4325;4.2775,1.7404,-2.0761;-.0646,1.3005,-.765;.8273,-2.7379,1.5128;-1.5979,-.3976,-.7485;-1.2156,-2.3633,.4883;-4.2179,2.3602,1.2154;-5.7718,2.0205,-.564;-2.0475,-1.5975,-.2859;.5304,-.6705,.3922;-2.4919,.4495,-1.5616;-.333,.149,-.3861;.1578,-1.9365,.8491;1.8758,-.1549,.7476;-3.3379,-2.0864,-.5716;-1.6247,-3.5816,.9668;-3.5399,1.1693,-.7481;2.7386,.3242,-.2449;-3.7406,-3.3083,-.0872;2.3121,-.1377,2.0793;-2.8666,-4.0758,.6996;3.9986,.8103,.0973;3.576,.3433,2.4138;4.431,.8205,1.4247;-3.2878,1.6978,.5154;-4.8264,1.3589,-1.2435;4.9283,1.2719,-.9836;-5.4135,2.4902,.6337;-2.9528,-.1572,-2.3396;-1.8522,1.1745,-2.0592;-4.0136,-1.4988,-1.1708;-.8891,-4.099,1.5612;2.4241,.3167,-1.2801;-4.7353,-3.6703,-.315;1.6522,-.4985,2.8587;-3.1537,-5.0394,1.0965;3.893,.3526,3.4499;5.4132,1.1982,1.6797;-2.3172,1.585,.9857;-5.1056,.9621,-2.2146;-6.1708,3.028,1.1926; Gaussian 16 9-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7601,2.2613,-.5725;5.7381,.2672,-1.4325;4.2775,1.7404,-2.0761;-.0646,1.3005,-.765;.8273,-2.7379,1.5128;-1.5979,-.3976,-.7485;-1.2156,-2.3633,.4883;-4.2179,2.3602,1.2154;-5.7718,2.0205,-.564;-2.0475,-1.5975,-.2859;.5304,-.6705,.3922;-2.4919,.4495,-1.5616;-.333,.149,-.3861;.1578,-1.9365,.8491;1.8758,-.1549,.7476;-3.3379,-2.0864,-.5716;-1.6247,-3.5816,.9668;-3.5399,1.1693,-.7481;2.7386,.3242,-.2449;-3.7406,-3.3083,-.0872;2.3121,-.1377,2.0793;-2.8666,-4.0758,.6996;3.9986,.8103,.0973;3.576,.3433,2.4138;4.431,.8205,1.4247;-3.2878,1.6978,.5154;-4.8264,1.3589,-1.2435;4.9283,1.2719,-.9836;-5.4135,2.4902,.6337;-2.9528,-.1572,-2.3396;-1.8522,1.1745,-2.0592;-4.0136,-1.4988,-1.1708;-.8891,-4.099,1.5612;2.4241,.3167,-1.2801;-4.7353,-3.6703,-.315;1.6522,-.4985,2.8587;-3.1537,-5.0394,1.0965;3.893,.3526,3.4499;5.4132,1.1982,1.6797;-2.3173,1.585,.9857;-5.1056,.9621,-2.2146;-6.1708,3.028,1.1926; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6 #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2656.3137294253 42 42 42 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 -0.0458525930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171748 0.000000 2.174855 2.172076 0.000000 5.906508 5.931644 4.557000 0.000000 7.326161 6.466929 6.696237 4.721557 0.000000 7.825602 7.397718 6.391703 2.287976 4.058600 0.000000 8.436353 7.678712 7.320568 4.039689 2.315956 2.353642 0.000000 10.137423 10.512596 9.131855 4.721790 7.178713 4.280989 5.643933 0.000000 11.534433 11.675064 10.166346 5.756002 8.396708 4.827348 6.409695 2.386620 0.000000 8.713880 8.087519 7.372456 3.544081 3.577830 1.362374 1.370350 4.756931 5.199824 0.000000 6.072462 5.597169 5.093652 2.361772 2.370307 2.430092 2.433848 5.692943 6.919126 2.822309 0.000000 8.506231 8.233022 6.910588 2.692693 5.534325 1.475787 3.707084 3.787019 3.771131 2.452568 3.769093 0.000000 6.451510 6.161720 5.161923 1.241663 3.645032 1.424779 2.802662 4.748402 5.754618 2.449505 1.422209 2.476489 0.000000 7.143326 6.418787 6.248818 3.623927 1.237389 2.828917 1.482793 6.143530 7.267420 2.503350 1.396553 4.304069 2.472954 0.000000 4.761071 4.455102 4.163315 2.858534 2.890873 3.789932 3.808056 6.608956 8.058473 4.306073 1.483962 4.977377 2.501253 2.477077 0.000000 10.083395 9.415589 8.654595 4.714136 4.702982 2.431245 2.388288 4.872401 4.774031 1.409074 4.230558 2.850703 3.749746 3.776319 5.714324 0.000000 9.541699 8.647572 8.509962 5.410057 2.649986 3.616780 1.371401 6.487864 7.136277 2.384274 3.667401 4.836812 4.173277 2.428551 4.903519 2.745416 0.000000 9.365517 9.346838 7.949951 3.477834 6.280995 2.495316 4.405696 2.394437 2.395840 3.177456 4.610068 1.509350 3.384750 5.086258 5.772390 3.266756 5.401899 0.000000 3.604040 3.226579 2.779779 3.013516 4.014869 4.424842 4.836908 7.393955 8.683665 5.157681 2.504209 5.395084 3.079767 3.601061 1.399590 6.545278 5.980130 6.355030 0.000000 11.023516 10.219530 9.681682 5.934103 4.873481 3.674331 2.756724 5.835787 5.722756 2.415051 5.042767 4.225412 4.863499 4.237433 6.494968 1.374728 2.379578 4.530575 7.429606 0.000000 4.967467 4.922801 4.965601 3.975807 3.047369 4.832334 4.464203 7.044647 8.774639 5.170274 2.510825 6.056299 3.627198 3.064277 1.401452 6.538075 5.347578 6.629337 2.407717 7.168022 0.000000 10.779452 9.871583 9.621409 6.237110 4.012017 4.151634 2.388136 6.596551 6.870415 2.789982 4.819845 5.072663 5.044478 3.707597 6.153589 2.407463 1.363044 5.482761 7.188200 1.404254 6.650625 0.000000 2.378387 2.379357 2.380450 4.182492 4.964953 5.787475 6.116587 8.435834 9.867262 6.519249 3.782556 6.708839 4.408351 4.781372 2.420862 7.915939 7.187967 7.594231 1.393245 8.768791 2.769686 8.447965 0.000000 4.167343 4.412964 4.754271 4.927014 4.226234 6.108880 5.830371 8.139439 9.953045 6.533017 3.793448 7.254992 4.812248 4.396585 2.432141 7.913169 6.674333 7.830507 2.787574 8.551119 1.393155 7.998407 2.400567 0.000000 2.798378 3.190265 3.622841 5.023524 5.065239 6.523342 6.549638 8.787465 10.463910 7.123556 4.301564 7.548660 5.140587 5.117846 2.817604 8.531752 7.500678 8.269134 2.428627 9.279404 2.415907 8.817864 1.396026 1.391812 0.000000 9.130455 9.343859 7.996976 3.490904 6.132263 2.973859 4.559286 1.339376 2.727556 3.611052 4.494745 2.550591 3.455805 5.019124 5.490828 3.937558 5.553584 1.392600 6.227500 5.062519 6.097003 5.791893 7.352120 7.249214 7.821573 0.000000 10.646039 10.622430 9.149876 4.786146 7.506344 3.708565 5.467264 2.723748 1.339181 4.168837 5.957282 2.525477 4.731783 6.330901 7.153684 3.812745 6.288457 1.391533 7.700397 4.929345 8.014868 6.095254 8.943090 9.219984 9.649296 2.361297 0.000000 1.356403 1.366273 1.355144 4.997728 6.255293 6.740408 7.288917 9.469611 10.734480 7.575127 5.000657 7.487945 5.412837 6.034025 3.788164 8.931790 8.384646 8.472074 2.497730 9.845328 4.267653 9.601630 1.498620 3.772730 2.500183 8.362563 9.758525 0.000000 11.240885 11.557261 10.090695 5.655375 8.188674 4.980877 6.418728 1.335922 1.335432 5.374517 6.736395 4.185676 5.686272 7.119128 7.755265 5.167853 7.164753 2.676722 8.480584 6.077921 8.287388 7.042999 9.575896 9.412266 10.016464 2.271719 2.269034 10.538198 0.000000 9.213381 8.748430 7.479868 3.598073 5.982512 2.103620 3.985130 4.536019 3.980223 2.666730 4.456357 1.088950 3.282280 4.796790 5.731155 2.644936 4.941920 2.153360 6.083682 3.952618 6.873551 4.959795 7.429454 8.091429 8.345461 3.421113 2.647670 8.123588 4.680209 0.000000 7.831899 7.669997 6.155839 2.210538 5.936846 2.062536 4.405742 4.210179 4.279608 3.296468 3.884616 1.087385 2.481748 4.709164 4.852151 3.879868 5.641720 2.137111 5.008976 5.248809 6.015834 6.017110 6.246215 7.082719 7.193196 2.993890 3.089530 6.865969 4.654695 1.750224 0.000000 10.489086 9.913756 8.947330 4.857534 5.672006 2.688262 3.365782 4.541767 3.980648 2.158252 4.876209 2.502835 4.108264 4.655329 6.338095 1.077456 3.822861 2.742613 7.054943 2.126749 7.240836 3.384530 8.434179 8.593333 9.133853 3.686242 2.971908 9.363163 4.596568 2.071500 3.550665 0.000000 9.445492 8.482058 8.603630 5.936824 2.191116 4.420105 2.066508 7.274741 8.112080 3.318295 3.890572 5.745375 4.705984 2.505935 4.884972 3.820430 1.077986 6.333607 5.998897 3.387184 5.119354 2.157146 7.080542 6.355971 7.247321 6.360045 7.290844 8.316514 8.046619 5.917129 6.468712 4.897660 0.000000 3.925641 3.317836 2.468912 2.725238 4.436350 4.119393 4.853588 7.383805 8.401771 4.964745 2.712428 4.925864 2.903285 3.840101 2.152810 6.283109 6.052996 6.048106 1.081946 7.250329 3.391854 7.155803 2.149427 3.869478 3.405491 6.144710 7.325132 2.696484 8.355605 5.500786 4.430561 6.689717 6.208792 0.000000 12.058359 11.244797 10.658761 6.835776 5.929038 4.554384 3.839539 6.243156 5.789839 3.394328 6.101461 4.853857 5.828616 5.320183 7.562730 2.127813 3.365549 5.003870 8.474692 1.082847 8.238812 2.164738 9.824862 9.624686 10.354520 5.621537 5.114979 10.874648 6.269933 4.429239 5.901409 2.443106 4.300851 8.251418 0.000000 6.022020 5.974568 6.021413 4.394903 2.739805 4.856401 4.161771 6.732828 8.554292 4.978395 2.715030 6.132763 3.858593 2.887794 2.150587 6.260083 4.880853 6.538222 3.389631 6.756793 1.083144 6.154482 3.852791 2.146610 3.393881 5.892213 7.889823 5.350785 7.987943 6.953006 6.266217 7.024111 4.593998 4.288417 7.805940 0.000000 11.642198 10.659240 10.547701 7.293994 4.617219 5.231710 3.359712 7.476670 7.710648 3.870516 5.758174 6.134415 6.088798 4.544842 7.019718 3.396538 2.116532 6.488416 8.080000 2.177620 7.407240 1.080918 9.293710 8.717690 9.590306 6.763526 7.015032 10.463149 7.874996 5.973466 7.089721 4.291335 2.495741 8.090013 2.523514 6.842595 0.000000 4.827931 5.220121 5.710570 5.858927 4.764686 6.952653 6.499668 8.649357 10.597294 7.283560 4.658679 8.117375 5.711015 5.094716 3.410198 8.625964 7.217316 8.575488 3.871111 9.175229 2.149069 8.536249 3.385345 1.083566 2.147117 7.873071 9.953328 4.644719 9.955526 8.980189 8.002123 9.343098 6.800944 4.953030 10.237543 2.468900 9.179803 0.000000 2.514530 3.264661 3.961011 5.999455 6.045761 7.589333 7.618726 9.712117 11.437468 8.206274 5.384325 8.576553 6.195739 6.175369 3.900364 9.614485 8.537406 9.276504 3.409071 10.354800 3.400198 9.865647 2.157651 2.155224 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8.050841 8.664716 6.107015 8.025336 3.760733 9.420946 6.906004 9.097674 7.850184 10.465878 10.183353 10.831751 3.246534 3.244703 11.445979 1.084015 5.742606 5.714941 5.543613 8.878430 9.345537 7.014360 8.741367 8.613657 10.655248 11.737794 4.120080 4.124561 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0501,-1.7189,-.0851;-5.8121,-.0412,-1.4435;-4.5311,-1.7843,-1.6402;-.1563,-1.4919,-.3985;-.5713,3.0803,.704;1.5576,-.0304,-.8003;1.4082,2.2235,-.1392;3.8686,-2.4362,1.8827;5.4359,-2.7564,.1116;2.1427,1.1923,-.6636;-.5172,.7693,.1799;2.3443,-1.1567,-1.3393;.2425,-.3178,-.3335;-.0013,2.0623,.2919;-1.9088,.5186,.63;3.4772,1.4421,-1.0406;1.9551,3.4726,.0071;3.3119,-1.7446,-.341;-2.828,-.1097,-.2181;4.0182,2.6968,-.8896;-2.3332,.9051,1.9085;3.2423,3.7377,-.3545;-4.1317,-.3451,.2134;-3.6403,.673,2.3311;-4.5515,.0466,1.4859;3.0127,-1.8861,1.0117;4.5649,-2.1998,-.7399;-5.1162,-.9728,-.7261;5.0372,-2.8474,1.3829;2.8638,-.8339,-2.2402;1.6234,-1.9131,-1.6402;4.0779,.6453,-1.4472;1.2871,4.2074,.4264;-2.5234,-.4131,-1.2109;5.0454,2.8732,-1.1837;-1.6306,1.3857,2.5782;3.6388,4.7345,-.2218;-3.9477,.9752,3.3252;-5.5677,-.1389,1.8105;2.0648,-1.5458,1.4138;4.8787,-2.1095,-1.7752;5.7341,-3.2968,2.081; 0.2705798 0.0900555 0.0767565 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= 716 RedAO= T EigKep= 1.48D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.50D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855866320 -1439.42855866320 0.000000000007 -1439.42855866310 0.000000000095 -1439.42855866 3 1.433909682918e+03 -8.680488724224e+03 3.150871201577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830025384 LenY= 2829469614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.96478 1.96755 1.97190 1.98149 1.99387 1.99894 2.00816 2.01420 2.02073 2.02843 2.03048 2.05624 2.06041 2.06514 2.07400 2.07931 2.09967 2.10726 2.11671 2.11989 2.13057 2.15298 2.16546 2.17780 2.18069 2.18602 2.19349 2.21397 2.22260 2.23390 2.24734 2.26787 2.28572 2.29682 2.31554 2.32311 2.33626 2.36481 2.37110 2.37420 2.40496 2.41034 2.41491 2.41790 2.42392 2.44584 2.45074 2.45842 2.47741 2.49055 2.50667 2.52400 2.52621 2.55068 2.57528 2.60068 2.61321 2.63106 2.63507 2.65564 2.67386 2.68372 2.68987 2.69865 2.70656 2.71239 2.71918 2.73053 2.74065 2.74721 2.75339 2.75836 2.76681 2.77019 2.77498 2.78375 2.79425 2.79648 2.80985 2.81339 2.81820 2.82908 2.83078 2.84059 2.84271 2.84928 2.85381 2.86187 2.87039 2.88153 2.88632 2.89140 2.89506 2.90528 2.91007 2.91876 2.92148 2.93553 2.93993 2.94152 2.95472 2.96043 2.96425 2.97471 2.98613 3.00042 3.00199 3.01049 3.03940 3.04468 3.05303 3.07116 3.10700 3.12221 3.19808 3.21332 3.24107 3.25290 3.28507 3.28780 3.32644 3.34144 3.34836 3.35546 3.38235 3.39203 3.41318 3.42331 3.44449 3.48453 3.49202 3.50525 3.52825 3.56054 3.57614 3.57917 3.59639 3.60840 3.62415 3.63765 3.66512 3.67531 3.69142 3.71293 3.73147 3.74462 3.75202 3.75913 3.76684 3.77660 3.77700 3.78355 3.79675 3.82287 3.87341 3.88044 3.90974 3.91284 3.91863 3.92847 3.94333 3.95651 3.97476 3.99982 4.02233 4.02949 4.04746 4.10117 4.11851 4.15728 4.15871 4.17044 4.17311 4.19568 4.27661 4.28906 4.37921 4.40712 4.43076 4.49287 4.70079 4.84821 4.89480 4.90115 4.91897 4.92391 4.95221 5.08083 5.11830 5.13812 5.26400 5.26911 5.30122 5.35484 5.79215 5.81802 6.32091 6.34915 6.36359 6.38515 6.39425 6.41051 6.46459 6.71910 6.72794 23.50295 23.62990 23.69240 23.76149 23.80050 23.87549 23.91689 23.93764 23.94198 23.94675 23.95484 23.96835 23.99401 24.03853 24.08021 24.09248 24.10431 24.11349 24.16736 24.18209 35.55092 35.60766 35.61941 35.64137 50.04885 50.06644 66.75130 66.76524 66.81392 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 F F F O O N N N N C 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 -0.138082 -0.101987 -0.137354 -0.427811 -0.451488 0.365853 0.109702 -0.177648 -0.169666 -0.146990 0.915109 -1.022978 -0.881494 -0.663710 1.264439 0.168404 0.336453 1.041945 -0.514340 -0.378121 -0.389991 -0.340608 -0.304511 -0.544412 -0.392316 -0.182700 -0.361258 0.940447 0.016472 0.236729 0.253501 0.210093 0.217489 0.174373 0.198577 0.170163 0.192527 0.172048 0.178206 0.204602 0.180764 0.179568 -0.00000 13.0627 6.7728 -3.5004 15.1247 -165.2822 -170.9190 -158.2343 26.3162 -29.4611 0.1547 -0.4703 -6.1072 6.5775 26.3162 -29.4611 0.1547 56.6976 59.2929 -32.7098 60.8819 156.7459 0.7942 -27.5598 1.5554 -29.7147 1.7077 -13097.5025 -3549.0348 -1272.0430 662.2011 -437.2479 593.0788 -21.4783 -74.1180 110.9977 -2658.3331 -2110.6417 -864.7325 -71.6760 16.8701 -1.5518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2023-11-09T00:00:00.000 0 Wavefunction TriflumezopyrimCONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4285587 RMSD=1.018e-09 Dipole=-4.7830736,-3.4929803,-0.5743256 Quadrupole=-5.6346003,1.619947,4.0146533,24.5224176,15.5945268,3.8899097 PG=C01 [X(C20H13F3N4O2)] 0 5.7600927262 2.2612548005 -0.5725013689 0 5.7381002711 0.2671540405 -1.4324836979 0 4.2775332884 1.7404001525 -2.0760714692 0 -0.0645760836 1.3005222564 -0.7650235311 0 0.8273153665 -2.7379161723 1.512836994 0 -1.5978721652 -0.3975842333 -0.7484773783 0 -1.2156138005 -2.36328161 0.4882688259 0 -4.2179359238 2.3602090928 1.2153730008 0 -5.7718255856 2.020546816 -0.5639558882 0 -2.0475461741 -1.5975494936 -0.2859415194 0 0.530442961 -0.6704508541 0.3922083162 0 -2.4918901134 0.4494964864 -1.5615782688 0 -0.3329713016 0.1489542474 -0.3861027823 0 0.1578278841 -1.9364716926 0.8490559059 0 1.8758191315 -0.1548669364 0.7475653724 0 -3.337855001 -2.0864103586 -0.5716144706 0 -1.6246953941 -3.5816499016 0.966777859 0 -3.5398924938 1.1693102409 -0.7481301587 0 2.7385614678 0.3242115608 -0.2449120783 0 -3.7405620023 -3.3082958708 -0.0871553611 0 2.31208132 -0.1377087323 2.0792745655 0 -2.8665996681 -4.0758134486 0.6996332849 0 3.9985867728 0.8103481265 0.0973437789 0 3.5760493887 0.3432784457 2.4138126471 0 4.4310462711 0.8204532716 1.4246586687 0 -3.2877929254 1.6978050256 0.5153859019 0 -4.8263907717 1.3588624467 -1.2434658893 0 4.9282864471 1.2718639172 -0.9836383398 0 -5.4135418205 2.490203574 0.6337229426 0 -2.9528237494 -0.1572119518 -2.3395604201 0 -1.8522126768 1.1744592973 -2.0592196067 0 -4.0135885613 -1.4988136493 -1.1708024621 0 -0.8891154291 -4.0989870176 1.5611997417 0 2.4241340849 0.3166997906 -1.280134577 0 -4.7353416112 -3.670318809 -0.31499471 0 1.6521588153 -0.498537661 2.85870081 0 -3.1537180956 -5.0393784349 1.0964818927 0 3.8930209255 0.3526053559 3.4499385095 0 5.4132267899 1.1981727682 1.6796974698 0 -2.317249699 1.5850311359 0.9857208405 0 -5.1056121145 0.9620617277 -2.2145997311 0 -6.1708236712 3.0280200909 1.1926193795 Gaussian 16 9-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7601,2.2613,-.5725;5.7381,.2672,-1.4325;4.2775,1.7404,-2.0761;-.0646,1.3005,-.765;.8273,-2.7379,1.5128;-1.5979,-.3976,-.7485;-1.2156,-2.3633,.4883;-4.2179,2.3602,1.2154;-5.7718,2.0205,-.564;-2.0475,-1.5975,-.2859;.5304,-.6705,.3922;-2.4919,.4495,-1.5616;-.333,.149,-.3861;.1578,-1.9365,.8491;1.8758,-.1549,.7476;-3.3379,-2.0864,-.5716;-1.6247,-3.5816,.9668;-3.5399,1.1693,-.7481;2.7386,.3242,-.2449;-3.7406,-3.3083,-.0872;2.3121,-.1377,2.0793;-2.8666,-4.0758,.6996;3.9986,.8103,.0973;3.576,.3433,2.4138;4.431,.8205,1.4247;-3.2878,1.6978,.5154;-4.8264,1.3589,-1.2435;4.9283,1.2719,-.9836;-5.4135,2.4902,.6337;-2.9528,-.1572,-2.3396;-1.8522,1.1745,-2.0592;-4.0136,-1.4988,-1.1708;-.8891,-4.099,1.5612;2.4241,.3167,-1.2801;-4.7353,-3.6703,-.315;1.6522,-.4985,2.8587;-3.1537,-5.0394,1.0965;3.893,.3526,3.4499;5.4132,1.1982,1.6797;-2.3173,1.585,.9857;-5.1056,.9621,-2.2146;-6.1708,3.028,1.1926; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6 #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2656.3137294253 42 42 42 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 -0.0458525930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171748 0.000000 2.174855 2.172076 0.000000 5.906508 5.931644 4.557000 0.000000 7.326161 6.466929 6.696237 4.721557 0.000000 7.825602 7.397718 6.391703 2.287976 4.058600 0.000000 8.436353 7.678712 7.320568 4.039689 2.315956 2.353642 0.000000 10.137423 10.512596 9.131855 4.721790 7.178713 4.280989 5.643933 0.000000 11.534433 11.675064 10.166346 5.756002 8.396708 4.827348 6.409695 2.386620 0.000000 8.713880 8.087519 7.372456 3.544081 3.577830 1.362374 1.370350 4.756931 5.199824 0.000000 6.072462 5.597169 5.093652 2.361772 2.370307 2.430092 2.433848 5.692943 6.919126 2.822309 0.000000 8.506231 8.233022 6.910588 2.692693 5.534325 1.475787 3.707084 3.787019 3.771131 2.452568 3.769093 0.000000 6.451510 6.161720 5.161923 1.241663 3.645032 1.424779 2.802662 4.748402 5.754618 2.449505 1.422209 2.476489 0.000000 7.143326 6.418787 6.248818 3.623927 1.237389 2.828917 1.482793 6.143530 7.267420 2.503350 1.396553 4.304069 2.472954 0.000000 4.761071 4.455102 4.163315 2.858534 2.890873 3.789932 3.808056 6.608956 8.058473 4.306073 1.483962 4.977377 2.501253 2.477077 0.000000 10.083395 9.415589 8.654595 4.714136 4.702982 2.431245 2.388288 4.872401 4.774031 1.409074 4.230558 2.850703 3.749746 3.776319 5.714324 0.000000 9.541699 8.647572 8.509962 5.410057 2.649986 3.616780 1.371401 6.487864 7.136277 2.384274 3.667401 4.836812 4.173277 2.428551 4.903519 2.745416 0.000000 9.365517 9.346838 7.949951 3.477834 6.280995 2.495316 4.405696 2.394437 2.395840 3.177456 4.610068 1.509350 3.384750 5.086258 5.772390 3.266756 5.401899 0.000000 3.604040 3.226579 2.779779 3.013516 4.014869 4.424842 4.836908 7.393955 8.683665 5.157681 2.504209 5.395084 3.079767 3.601061 1.399590 6.545278 5.980130 6.355030 0.000000 11.023516 10.219530 9.681682 5.934103 4.873481 3.674331 2.756724 5.835787 5.722756 2.415051 5.042767 4.225412 4.863499 4.237433 6.494968 1.374728 2.379578 4.530575 7.429606 0.000000 4.967467 4.922801 4.965601 3.975807 3.047369 4.832334 4.464203 7.044647 8.774639 5.170274 2.510825 6.056299 3.627198 3.064277 1.401452 6.538075 5.347578 6.629337 2.407717 7.168022 0.000000 10.779452 9.871583 9.621409 6.237110 4.012017 4.151634 2.388136 6.596551 6.870415 2.789982 4.819845 5.072663 5.044478 3.707597 6.153589 2.407463 1.363044 5.482761 7.188200 1.404254 6.650625 0.000000 2.378387 2.379357 2.380450 4.182492 4.964953 5.787475 6.116587 8.435834 9.867262 6.519249 3.782556 6.708839 4.408351 4.781372 2.420862 7.915939 7.187967 7.594231 1.393245 8.768791 2.769686 8.447965 0.000000 4.167343 4.412964 4.754271 4.927014 4.226234 6.108880 5.830371 8.139439 9.953045 6.533017 3.793448 7.254992 4.812248 4.396585 2.432141 7.913169 6.674333 7.830507 2.787574 8.551119 1.393155 7.998407 2.400567 0.000000 2.798378 3.190265 3.622841 5.023524 5.065239 6.523342 6.549638 8.787465 10.463910 7.123556 4.301564 7.548660 5.140587 5.117846 2.817604 8.531752 7.500678 8.269134 2.428627 9.279404 2.415907 8.817864 1.396026 1.391812 0.000000 9.130455 9.343859 7.996976 3.490904 6.132263 2.973859 4.559286 1.339376 2.727556 3.611052 4.494745 2.550591 3.455805 5.019124 5.490828 3.937558 5.553584 1.392600 6.227500 5.062519 6.097003 5.791893 7.352120 7.249214 7.821573 0.000000 10.646039 10.622430 9.149876 4.786146 7.506344 3.708565 5.467264 2.723748 1.339181 4.168837 5.957282 2.525477 4.731783 6.330901 7.153684 3.812745 6.288457 1.391533 7.700397 4.929345 8.014868 6.095254 8.943090 9.219984 9.649296 2.361297 0.000000 1.356403 1.366273 1.355144 4.997728 6.255293 6.740408 7.288917 9.469611 10.734480 7.575127 5.000657 7.487945 5.412837 6.034025 3.788164 8.931790 8.384646 8.472074 2.497730 9.845328 4.267653 9.601630 1.498620 3.772730 2.500183 8.362563 9.758525 0.000000 11.240885 11.557261 10.090695 5.655375 8.188674 4.980877 6.418728 1.335922 1.335432 5.374517 6.736395 4.185676 5.686272 7.119128 7.755265 5.167853 7.164753 2.676722 8.480584 6.077921 8.287388 7.042999 9.575896 9.412266 10.016464 2.271719 2.269034 10.538198 0.000000 9.213381 8.748430 7.479868 3.598073 5.982512 2.103620 3.985130 4.536019 3.980223 2.666730 4.456357 1.088950 3.282280 4.796790 5.731155 2.644936 4.941920 2.153360 6.083682 3.952618 6.873551 4.959795 7.429454 8.091429 8.345461 3.421113 2.647670 8.123588 4.680209 0.000000 7.831899 7.669997 6.155839 2.210538 5.936846 2.062536 4.405742 4.210179 4.279608 3.296468 3.884616 1.087385 2.481748 4.709164 4.852151 3.879868 5.641720 2.137111 5.008976 5.248809 6.015834 6.017110 6.246215 7.082719 7.193196 2.993890 3.089530 6.865969 4.654695 1.750224 0.000000 10.489086 9.913756 8.947330 4.857534 5.672006 2.688262 3.365782 4.541767 3.980648 2.158252 4.876209 2.502835 4.108264 4.655329 6.338095 1.077456 3.822861 2.742613 7.054943 2.126749 7.240836 3.384530 8.434179 8.593333 9.133853 3.686242 2.971908 9.363163 4.596568 2.071500 3.550665 0.000000 9.445492 8.482058 8.603630 5.936824 2.191116 4.420105 2.066508 7.274741 8.112080 3.318295 3.890572 5.745375 4.705984 2.505935 4.884972 3.820430 1.077986 6.333607 5.998897 3.387184 5.119354 2.157146 7.080542 6.355971 7.247321 6.360045 7.290844 8.316514 8.046619 5.917129 6.468712 4.897660 0.000000 3.925641 3.317836 2.468912 2.725238 4.436350 4.119393 4.853588 7.383805 8.401771 4.964745 2.712428 4.925864 2.903285 3.840101 2.152810 6.283109 6.052996 6.048106 1.081946 7.250329 3.391854 7.155803 2.149427 3.869478 3.405491 6.144710 7.325132 2.696484 8.355605 5.500786 4.430561 6.689717 6.208792 0.000000 12.058359 11.244797 10.658761 6.835776 5.929038 4.554384 3.839539 6.243156 5.789839 3.394328 6.101461 4.853857 5.828616 5.320183 7.562730 2.127813 3.365549 5.003870 8.474692 1.082847 8.238812 2.164738 9.824862 9.624686 10.354520 5.621537 5.114979 10.874648 6.269933 4.429239 5.901409 2.443106 4.300851 8.251418 0.000000 6.022020 5.974568 6.021413 4.394903 2.739805 4.856401 4.161771 6.732828 8.554292 4.978395 2.715030 6.132763 3.858593 2.887794 2.150587 6.260083 4.880853 6.538222 3.389631 6.756793 1.083144 6.154482 3.852791 2.146610 3.393881 5.892213 7.889823 5.350785 7.987943 6.953006 6.266217 7.024111 4.593998 4.288417 7.805940 0.000000 11.642198 10.659240 10.547701 7.293994 4.617219 5.231710 3.359712 7.476670 7.710648 3.870516 5.758174 6.134415 6.088798 4.544842 7.019718 3.396538 2.116532 6.488416 8.080000 2.177620 7.407240 1.080918 9.293710 8.717690 9.590306 6.763526 7.015032 10.463149 7.874996 5.973466 7.089721 4.291335 2.495741 8.090013 2.523514 6.842595 0.000000 4.827931 5.220121 5.710570 5.858927 4.764686 6.952653 6.499668 8.649357 10.597294 7.283560 4.658679 8.117375 5.711015 5.094716 3.410198 8.625964 7.217316 8.575488 3.871111 9.175229 2.149069 8.536249 3.385345 1.083566 2.147117 7.873071 9.953328 4.644719 9.955526 8.980189 8.002123 9.343098 6.800944 4.953030 10.237543 2.468900 9.179803 0.000000 2.514530 3.264661 3.961011 5.999455 6.045761 7.589333 7.618726 9.712117 11.437468 8.206274 5.384325 8.576553 6.195739 6.175369 3.900364 9.614485 8.537406 9.276504 3.409071 10.354800 3.400198 9.865647 2.157651 2.155224 1.082772 8.792781 10.649905 2.708128 10.953644 9.379888 8.171088 10.210971 8.233678 4.297939 11.431292 4.291213 10.613187 2.481887 0.000000 8.254017 8.513118 7.272542 2.867157 5.371593 2.730515 4.129193 2.065490 3.811203 3.437831 3.680871 2.794400 2.807415 4.306468 4.545964 4.116602 5.212925 2.161925 5.354003 5.207834 5.059091 5.694628 6.424884 6.189699 6.805641 1.084383 3.363958 7.514935 3.245037 3.807474 3.107490 4.127742 5.888871 5.405875 5.929396 4.858551 6.677930 6.794020 7.771199 0.000000 11.065619 10.894067 9.416391 5.256222 7.923588 4.037622 5.787529 3.808871 2.070955 4.429797 6.420721 2.742390 5.175195 6.744723 7.665659 3.888129 6.548531 2.155218 8.112804 4.962392 8.641124 6.235873 9.394389 9.857806 10.208433 3.361340 1.085595 10.113870 3.246996 2.429586 3.264026 2.887548 7.592741 7.614906 5.020413 8.575500 7.126741 10.650532 11.219058 4.290117 0.000000 12.085129 12.503440 11.023179 6.640999 9.073175 6.034443 7.356381 2.064040 2.063918 6.370514 7.695864 5.269624 6.697903 8.050841 8.664716 6.107015 8.025336 3.760733 9.420946 6.906004 9.097674 7.850184 10.465878 10.183353 10.831751 3.246534 3.244703 11.445979 1.084015 5.742606 5.714941 5.543613 8.878430 9.345537 7.014360 8.741367 8.613657 10.655248 11.737794 4.120080 4.124561 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0501,-1.7189,-.0851;-5.8121,-.0412,-1.4435;-4.5311,-1.7843,-1.6402;-.1563,-1.4919,-.3985;-.5713,3.0803,.704;1.5576,-.0304,-.8003;1.4082,2.2235,-.1392;3.8686,-2.4362,1.8827;5.4359,-2.7564,.1116;2.1427,1.1923,-.6636;-.5172,.7693,.1799;2.3443,-1.1567,-1.3393;.2425,-.3178,-.3335;-.0013,2.0623,.2919;-1.9088,.5186,.63;3.4772,1.4421,-1.0406;1.9551,3.4726,.0071;3.3119,-1.7446,-.341;-2.828,-.1097,-.2181;4.0182,2.6968,-.8896;-2.3332,.9051,1.9085;3.2423,3.7377,-.3545;-4.1317,-.3451,.2134;-3.6403,.673,2.3311;-4.5515,.0466,1.4859;3.0127,-1.8861,1.0117;4.5649,-2.1998,-.7399;-5.1162,-.9728,-.7261;5.0372,-2.8474,1.3829;2.8638,-.8339,-2.2402;1.6234,-1.9131,-1.6402;4.0779,.6453,-1.4472;1.2871,4.2074,.4264;-2.5234,-.4131,-1.2109;5.0454,2.8732,-1.1837;-1.6306,1.3857,2.5782;3.6388,4.7345,-.2218;-3.9477,.9752,3.3252;-5.5677,-.1389,1.8105;2.0648,-1.5458,1.4138;4.8787,-2.1095,-1.7752;5.7341,-3.2968,2.081; 0.2705798 0.0900555 0.0767565 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= 716 RedAO= T EigKep= 1.48D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.50D-07 NBFU= 712 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42855866320 -1439.42855866 1 1.433909681233e+03 -8.680488722914e+03 3.150871201952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830025384 LenY= 2829469614 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 3.3277 372.58 0.2009 0.000 102 103 0.70238 -1439.30626753 2 Singlet-A 4.0732 304.39 0.0006 0.000 102 104 0.69035 102 105 -0.10318 3 Singlet-A 4.1056 301.99 0.0298 0.000 101 103 0.49004 102 104 0.14433 102 105 0.47246 4 Singlet-A 4.3388 285.76 0.0839 0.000 99 103 0.11957 101 103 0.25017 102 105 -0.30151 102 106 0.10804 102 107 0.54482 5 Singlet-A 4.3928 282.25 0.0858 0.000 101 103 -0.37374 102 105 0.38323 102 106 -0.10107 102 107 0.38475 102 108 0.15126 6 Singlet-A 4.4179 280.64 0.0039 0.000 99 104 -0.11352 100 103 0.11083 100 104 0.67728 7 Singlet-A 4.5095 274.94 0.0290 0.000 99 103 -0.14997 101 103 -0.13858 102 106 0.65615 8 Singlet-A 4.5289 273.76 0.0068 0.000 96 103 -0.15156 97 103 0.17196 98 103 0.48206 99 103 -0.29414 100 103 -0.24520 102 106 -0.18349 102 108 -0.14086 9 Singlet-A 4.5575 272.05 0.0004 0.000 98 103 0.11042 99 103 -0.27831 100 103 0.60807 100 104 -0.10580 100 106 -0.13862 10 Singlet-A 4.5706 271.27 0.0083 0.000 95 103 0.13752 96 103 -0.17419 97 103 0.14049 98 103 0.33501 99 103 0.46946 100 103 0.16074 102 107 -0.16802 102 108 0.16710 PT58669.800S Thu Nov 9 19:00:32 2023 -24.72110 -24.72060 -24.71628 -19.10788 -19.10425 -14.42456 -14.39413 -14.33140 -14.33135 -10.43595 -10.30701 -10.29670 -10.29522 -10.24618 -10.24458 -10.23039 -10.23012 -10.22820 -10.21614 -10.20798 -10.20732 -10.20586 -10.20069 -10.19995 -10.19053 -10.19004 -10.18608 -10.18457 -10.18338 -1.32363 -1.23823 -1.23263 -1.07859 -1.05589 -1.02143 -0.99967 -0.96582 -0.90194 -0.88336 -0.85776 -0.83122 -0.81520 -0.79793 -0.78619 -0.75702 -0.73014 -0.71283 -0.68784 -0.67799 -0.67057 -0.66059 -0.64505 -0.63815 -0.62555 -0.60280 -0.59679 -0.58988 -0.57267 -0.55239 -0.54405 -0.54170 -0.53209 -0.50890 -0.50502 -0.50174 -0.49026 -0.48487 -0.48352 -0.48135 -0.47038 -0.46695 -0.46279 -0.45791 -0.44866 -0.44465 -0.44018 -0.43858 -0.42910 -0.42803 -0.42293 -0.42153 -0.41648 -0.41457 -0.41129 -0.40857 -0.40107 -0.38907 -0.38191 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0.87985 0.88181 0.88589 0.89515 0.89885 0.90329 0.91384 0.92033 0.92068 0.92834 0.93504 0.94176 0.94910 0.95216 0.95586 0.95922 0.96526 0.97483 0.97976 0.99127 0.99524 1.00396 1.00941 1.02151 1.02769 1.03826 1.04414 1.04782 1.04967 1.05926 1.06517 1.07511 1.07936 1.08085 1.08632 1.08827 1.08909 1.10275 1.10790 1.11342 1.13533 1.13615 1.13913 1.15419 1.15680 1.16374 1.16723 1.17486 1.18590 1.20425 1.21170 1.22771 1.23354 1.24954 1.25951 1.26688 1.28356 1.28578 1.30638 1.31992 1.32775 1.33946 1.35409 1.35472 1.36491 1.37286 1.38617 1.39111 1.39881 1.40855 1.41340 1.42070 1.42742 1.43661 1.44877 1.46217 1.46735 1.47283 1.48080 1.48414 1.49419 1.49513 1.50214 1.50858 1.51814 1.52447 1.52772 1.53213 1.53935 1.54899 1.55193 1.55719 1.56056 1.56454 1.57469 1.58012 1.58070 1.59093 1.59490 1.60423 1.61028 1.62162 1.62454 1.63227 1.64698 1.65552 1.66638 1.67312 1.68699 1.69676 1.70790 1.71477 1.72145 1.72923 1.73119 1.74376 1.75101 1.75750 1.76257 1.77225 1.78318 1.78473 1.79334 1.79849 1.79956 1.80710 1.82089 1.82563 1.83180 1.83497 1.84722 1.85301 1.85759 1.88221 1.88519 1.89423 1.91380 1.92216 1.92723 1.93204 1.93540 1.94323 1.94899 1.96478 1.96755 1.97190 1.98149 1.99387 1.99894 2.00816 2.01420 2.02073 2.02843 2.03048 2.05624 2.06041 2.06514 2.07400 2.07931 2.09967 2.10726 2.11671 2.11989 2.13057 2.15298 2.16546 2.17780 2.18069 2.18602 2.19349 2.21397 2.22260 2.23390 2.24734 2.26787 2.28572 2.29682 2.31554 2.32311 2.33626 2.36481 2.37110 2.37420 2.40496 2.41034 2.41491 2.41790 2.42392 2.44584 2.45074 2.45842 2.47741 2.49055 2.50667 2.52400 2.52621 2.55068 2.57528 2.60068 2.61321 2.63106 2.63507 2.65564 2.67386 2.68372 2.68987 2.69865 2.70656 2.71239 2.71918 2.73053 2.74065 2.74721 2.75339 2.75836 2.76681 2.77019 2.77498 2.78375 2.79425 2.79648 2.80985 2.81339 2.81820 2.82908 2.83078 2.84059 2.84271 2.84928 2.85381 2.86187 2.87039 2.88153 2.88632 2.89140 2.89506 2.90528 2.91007 2.91876 2.92148 2.93553 2.93993 2.94152 2.95472 2.96043 2.96425 2.97471 2.98613 3.00042 3.00199 3.01049 3.03940 3.04468 3.05303 3.07116 3.10700 3.12221 3.19808 3.21332 3.24107 3.25290 3.28507 3.28780 3.32644 3.34144 3.34836 3.35546 3.38235 3.39203 3.41318 3.42331 3.44449 3.48453 3.49202 3.50525 3.52825 3.56054 3.57614 3.57917 3.59639 3.60840 3.62415 3.63765 3.66512 3.67531 3.69142 3.71293 3.73147 3.74462 3.75202 3.75913 3.76684 3.77660 3.77700 3.78355 3.79675 3.82287 3.87341 3.88044 3.90974 3.91284 3.91863 3.92847 3.94333 3.95651 3.97476 3.99982 4.02233 4.02949 4.04746 4.10117 4.11851 4.15728 4.15871 4.17044 4.17311 4.19568 4.27661 4.28906 4.37921 4.40712 4.43076 4.49287 4.70079 4.84821 4.89480 4.90115 4.91897 4.92391 4.95221 5.08083 5.11830 5.13812 5.26400 5.26911 5.30122 5.35484 5.79215 5.81802 6.32091 6.34915 6.36359 6.38515 6.39425 6.41051 6.46459 6.71910 6.72794 23.50295 23.62990 23.69240 23.76149 23.80050 23.87549 23.91689 23.93764 23.94198 23.94675 23.95484 23.96835 23.99401 24.03853 24.08021 24.09248 24.10431 24.11349 24.16736 24.18209 35.55092 35.60766 35.61941 35.64137 50.04886 50.06644 66.75130 66.76524 66.81392 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 F F F O O N N N N C 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 -0.138082 -0.101987 -0.137354 -0.427811 -0.451488 0.365854 0.109702 -0.177648 -0.169666 -0.146990 0.915109 -1.022978 -0.881494 -0.663710 1.264439 0.168404 0.336453 1.041945 -0.514340 -0.378121 -0.389991 -0.340608 -0.304511 -0.544412 -0.392316 -0.182700 -0.361258 0.940447 0.016472 0.236729 0.253501 0.210093 0.217489 0.174373 0.198577 0.170163 0.192527 0.172048 0.178206 0.204602 0.180764 0.179568 -0.00000 13.0627 6.7728 -3.5004 15.1247 -165.2821 -170.9190 -158.2343 26.3162 -29.4611 0.1547 -0.4703 -6.1072 6.5775 26.3162 -29.4611 0.1547 56.6975 59.2929 -32.7098 60.8818 156.7459 0.7942 -27.5598 1.5554 -29.7146 1.7077 -13097.5019 -3549.0348 -1272.0430 662.2008 -437.2480 593.0787 -21.4783 -74.1181 110.9977 -2658.3331 -2110.6418 -864.7325 -71.6759 16.8701 -1.5518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2023-11-09T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4285587 RMSD=9.562e-09 PG=C01 [X(C20H13F3N4O2)] 0 5.7600927262 2.2612548005 -0.5725013689 0 5.7381002711 0.2671540405 -1.4324836979 0 4.2775332884 1.7404001525 -2.0760714692 0 -0.0645760836 1.3005222564 -0.7650235311 0 0.8273153665 -2.7379161723 1.512836994 0 -1.5978721652 -0.3975842333 -0.7484773783 0 -1.2156138005 -2.36328161 0.4882688259 0 -4.2179359238 2.3602090928 1.2153730008 0 -5.7718255856 2.020546816 -0.5639558882 0 -2.0475461741 -1.5975494936 -0.2859415194 0 0.530442961 -0.6704508541 0.3922083162 0 -2.4918901134 0.4494964864 -1.5615782688 0 -0.3329713016 0.1489542474 -0.3861027823 0 0.1578278841 -1.9364716926 0.8490559059 0 1.8758191315 -0.1548669364 0.7475653724 0 -3.337855001 -2.0864103586 -0.5716144706 0 -1.6246953941 -3.5816499016 0.966777859 0 -3.5398924938 1.1693102409 -0.7481301587 0 2.7385614678 0.3242115608 -0.2449120783 0 -3.7405620023 -3.3082958708 -0.0871553611 0 2.31208132 -0.1377087323 2.0792745655 0 -2.8665996681 -4.0758134486 0.6996332849 0 3.9985867728 0.8103481265 0.0973437789 0 3.5760493887 0.3432784457 2.4138126471 0 4.4310462711 0.8204532716 1.4246586687 0 -3.2877929254 1.6978050256 0.5153859019 0 -4.8263907717 1.3588624467 -1.2434658893 0 4.9282864471 1.2718639172 -0.9836383398 0 -5.4135418205 2.490203574 0.6337229426 0 -2.9528237494 -0.1572119518 -2.3395604201 0 -1.8522126768 1.1744592973 -2.0592196067 0 -4.0135885613 -1.4988136493 -1.1708024621 0 -0.8891154291 -4.0989870176 1.5611997417 0 2.4241340849 0.3166997906 -1.280134577 0 -4.7353416112 -3.670318809 -0.31499471 0 1.6521588153 -0.498537661 2.85870081 0 -3.1537180956 -5.0393784349 1.0964818927 0 3.8930209255 0.3526053559 3.4499385095 0 5.4132267899 1.1981727682 1.6796974698 0 -2.317249699 1.5850311359 0.9857208405 0 -5.1056121145 0.9620617277 -2.2145997311 0 -6.1708236712 3.0280200909 1.1926193795 Gaussian 16 9-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7601,2.2613,-.5725;5.7381,.2672,-1.4325;4.2775,1.7404,-2.0761;-.0646,1.3005,-.765;.8273,-2.7379,1.5128;-1.5979,-.3976,-.7485;-1.2156,-2.3633,.4883;-4.2179,2.3602,1.2154;-5.7718,2.0205,-.564;-2.0475,-1.5975,-.2859;.5304,-.6705,.3922;-2.4919,.4495,-1.5616;-.333,.149,-.3861;.1578,-1.9365,.8491;1.8758,-.1549,.7476;-3.3379,-2.0864,-.5716;-1.6247,-3.5816,.9668;-3.5399,1.1693,-.7481;2.7386,.3242,-.2449;-3.7406,-3.3083,-.0872;2.3121,-.1377,2.0793;-2.8666,-4.0758,.6996;3.9986,.8103,.0973;3.576,.3433,2.4138;4.431,.8205,1.4247;-3.2878,1.6978,.5154;-4.8264,1.3589,-1.2435;4.9283,1.2719,-.9836;-5.4135,2.4902,.6337;-2.9528,-.1572,-2.3396;-1.8522,1.1745,-2.0592;-4.0136,-1.4988,-1.1708;-.8891,-4.099,1.5612;2.4241,.3167,-1.2801;-4.7353,-3.6703,-.315;1.6522,-.4985,2.8587;-3.1537,-5.0394,1.0965;3.893,.3526,3.4499;5.4132,1.1982,1.6797;-2.3173,1.585,.9857;-5.1056,.9621,-2.2146;-6.1708,3.028,1.1926; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/water/CONF6 #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 Triflumezopyrim CONF6 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 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2656.3137294253 42 42 42 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 -0.0458525930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.171748 0.000000 2.174855 2.172076 0.000000 5.906508 5.931644 4.557000 0.000000 7.326161 6.466929 6.696237 4.721557 0.000000 7.825602 7.397718 6.391703 2.287976 4.058600 0.000000 8.436353 7.678712 7.320568 4.039689 2.315956 2.353642 0.000000 10.137423 10.512596 9.131855 4.721790 7.178713 4.280989 5.643933 0.000000 11.534433 11.675064 10.166346 5.756002 8.396708 4.827348 6.409695 2.386620 0.000000 8.713880 8.087519 7.372456 3.544081 3.577830 1.362374 1.370350 4.756931 5.199824 0.000000 6.072462 5.597169 5.093652 2.361772 2.370307 2.430092 2.433848 5.692943 6.919126 2.822309 0.000000 8.506231 8.233022 6.910588 2.692693 5.534325 1.475787 3.707084 3.787019 3.771131 2.452568 3.769093 0.000000 6.451510 6.161720 5.161923 1.241663 3.645032 1.424779 2.802662 4.748402 5.754618 2.449505 1.422209 2.476489 0.000000 7.143326 6.418787 6.248818 3.623927 1.237389 2.828917 1.482793 6.143530 7.267420 2.503350 1.396553 4.304069 2.472954 0.000000 4.761071 4.455102 4.163315 2.858534 2.890873 3.789932 3.808056 6.608956 8.058473 4.306073 1.483962 4.977377 2.501253 2.477077 0.000000 10.083395 9.415589 8.654595 4.714136 4.702982 2.431245 2.388288 4.872401 4.774031 1.409074 4.230558 2.850703 3.749746 3.776319 5.714324 0.000000 9.541699 8.647572 8.509962 5.410057 2.649986 3.616780 1.371401 6.487864 7.136277 2.384274 3.667401 4.836812 4.173277 2.428551 4.903519 2.745416 0.000000 9.365517 9.346838 7.949951 3.477834 6.280995 2.495316 4.405696 2.394437 2.395840 3.177456 4.610068 1.509350 3.384750 5.086258 5.772390 3.266756 5.401899 0.000000 3.604040 3.226579 2.779779 3.013516 4.014869 4.424842 4.836908 7.393955 8.683665 5.157681 2.504209 5.395084 3.079767 3.601061 1.399590 6.545278 5.980130 6.355030 0.000000 11.023516 10.219530 9.681682 5.934103 4.873481 3.674331 2.756724 5.835787 5.722756 2.415051 5.042767 4.225412 4.863499 4.237433 6.494968 1.374728 2.379578 4.530575 7.429606 0.000000 4.967467 4.922801 4.965601 3.975807 3.047369 4.832334 4.464203 7.044647 8.774639 5.170274 2.510825 6.056299 3.627198 3.064277 1.401452 6.538075 5.347578 6.629337 2.407717 7.168022 0.000000 10.779452 9.871583 9.621409 6.237110 4.012017 4.151634 2.388136 6.596551 6.870415 2.789982 4.819845 5.072663 5.044478 3.707597 6.153589 2.407463 1.363044 5.482761 7.188200 1.404254 6.650625 0.000000 2.378387 2.379357 2.380450 4.182492 4.964953 5.787475 6.116587 8.435834 9.867262 6.519249 3.782556 6.708839 4.408351 4.781372 2.420862 7.915939 7.187967 7.594231 1.393245 8.768791 2.769686 8.447965 0.000000 4.167343 4.412964 4.754271 4.927014 4.226234 6.108880 5.830371 8.139439 9.953045 6.533017 3.793448 7.254992 4.812248 4.396585 2.432141 7.913169 6.674333 7.830507 2.787574 8.551119 1.393155 7.998407 2.400567 0.000000 2.798378 3.190265 3.622841 5.023524 5.065239 6.523342 6.549638 8.787465 10.463910 7.123556 4.301564 7.548660 5.140587 5.117846 2.817604 8.531752 7.500678 8.269134 2.428627 9.279404 2.415907 8.817864 1.396026 1.391812 0.000000 9.130455 9.343859 7.996976 3.490904 6.132263 2.973859 4.559286 1.339376 2.727556 3.611052 4.494745 2.550591 3.455805 5.019124 5.490828 3.937558 5.553584 1.392600 6.227500 5.062519 6.097003 5.791893 7.352120 7.249214 7.821573 0.000000 10.646039 10.622430 9.149876 4.786146 7.506344 3.708565 5.467264 2.723748 1.339181 4.168837 5.957282 2.525477 4.731783 6.330901 7.153684 3.812745 6.288457 1.391533 7.700397 4.929345 8.014868 6.095254 8.943090 9.219984 9.649296 2.361297 0.000000 1.356403 1.366273 1.355144 4.997728 6.255293 6.740408 7.288917 9.469611 10.734480 7.575127 5.000657 7.487945 5.412837 6.034025 3.788164 8.931790 8.384646 8.472074 2.497730 9.845328 4.267653 9.601630 1.498620 3.772730 2.500183 8.362563 9.758525 0.000000 11.240885 11.557261 10.090695 5.655375 8.188674 4.980877 6.418728 1.335922 1.335432 5.374517 6.736395 4.185676 5.686272 7.119128 7.755265 5.167853 7.164753 2.676722 8.480584 6.077921 8.287388 7.042999 9.575896 9.412266 10.016464 2.271719 2.269034 10.538198 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8.050841 8.664716 6.107015 8.025336 3.760733 9.420946 6.906004 9.097674 7.850184 10.465878 10.183353 10.831751 3.246534 3.244703 11.445979 1.084015 5.742606 5.714941 5.543613 8.878430 9.345537 7.014360 8.741367 8.613657 10.655248 11.737794 4.120080 4.124561 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0501,-1.7189,-.0851;-5.8121,-.0412,-1.4435;-4.5311,-1.7843,-1.6402;-.1563,-1.4919,-.3985;-.5713,3.0803,.704;1.5576,-.0304,-.8003;1.4082,2.2235,-.1392;3.8686,-2.4362,1.8827;5.4359,-2.7564,.1116;2.1427,1.1923,-.6636;-.5172,.7693,.1799;2.3443,-1.1567,-1.3393;.2425,-.3178,-.3335;-.0013,2.0623,.2919;-1.9088,.5186,.63;3.4772,1.4421,-1.0406;1.9551,3.4726,.0071;3.3119,-1.7446,-.341;-2.828,-.1097,-.2181;4.0182,2.6968,-.8896;-2.3332,.9051,1.9085;3.2423,3.7377,-.3545;-4.1317,-.3451,.2134;-3.6403,.673,2.3311;-4.5515,.0466,1.4859;3.0127,-1.8861,1.0117;4.5649,-2.1998,-.7399;-5.1162,-.9728,-.7261;5.0372,-2.8474,1.3829;2.8638,-.8339,-2.2402;1.6234,-1.9131,-1.6402;4.0779,.6453,-1.4472;1.2871,4.2074,.4264;-2.5234,-.4131,-1.2109;5.0454,2.8732,-1.1837;-1.6306,1.3857,2.5782;3.6388,4.7345,-.2218;-3.9477,.9752,3.3252;-5.5677,-.1389,1.8105;2.0648,-1.5458,1.4138;4.8787,-2.1095,-1.7752;5.7341,-3.2968,2.081; 0.2705798 0.0900555 0.0767565 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= 1248 RedAO= T EigKep= 1.13D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 9.10D-07 NBFU= 1243 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= 1365 1365 1365 1365 1365 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43251900296 -1439.52592468830 -0.093405685345 -1439.52590892000 0.000015768299 -1439.52653085319 -0.000621933184 -1439.52658960069 -0.000058747497 -1439.52659513877 -0.000005538081 -1439.52659628082 -0.000001142050 -1439.52659630570 -0.000000024886 -1439.52659631513 -0.000000009427 -1439.52659631504 0.000000000093 -1439.52659631542 -0.000000000377 -1439.52659632 11 1.433404628483e+03 -8.680703451090e+03 3.151492945226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827075740 LenY= 2825052234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.95269 1.95445 1.96526 1.96775 1.97367 1.98296 1.99050 2.00396 2.00823 2.01300 2.02156 2.02673 2.04049 2.04059 2.05389 2.06307 2.06364 2.07128 2.08652 2.09348 2.09690 2.09789 2.11555 2.12095 2.12526 2.13498 2.14625 2.14989 2.15599 2.16131 2.16530 2.17794 2.18232 2.19024 2.20892 2.21379 2.21688 2.23648 2.24327 2.24612 2.24843 2.25688 2.26878 2.29535 2.30715 2.31837 2.32829 2.33244 2.34239 2.34844 2.36989 2.37376 2.38457 2.39342 2.40256 2.40667 2.42438 2.43462 2.43662 2.45806 2.46852 2.47411 2.48197 2.48428 2.49437 2.50708 2.51252 2.52969 2.54107 2.54473 2.55127 2.56297 2.56863 2.57813 2.59410 2.59947 2.60298 2.61996 2.63055 2.63315 2.64024 2.66135 2.66189 2.67331 2.68033 2.69746 2.69829 2.71132 2.73095 2.73729 2.74283 2.75190 2.76042 2.76972 2.77975 2.78853 2.79503 2.79957 2.81408 2.81545 2.82145 2.82839 2.83443 2.84038 2.84507 2.85515 2.85973 2.86483 2.87132 2.87493 2.88156 2.88429 2.88852 2.89623 2.90020 2.90159 2.91118 2.91163 2.92047 2.92104 2.92737 2.93515 2.93662 2.94695 2.95603 2.96267 2.96542 2.97623 2.97776 2.98609 2.99239 2.99498 2.99876 3.00461 3.01233 3.02374 3.02661 3.04025 3.05035 3.05581 3.06443 3.06974 3.07167 3.08482 3.09289 3.09584 3.10549 3.11686 3.12886 3.13718 3.14291 3.14654 3.15737 3.16046 3.16930 3.17419 3.18112 3.19270 3.20016 3.20764 3.21456 3.21738 3.22507 3.23365 3.23909 3.24801 3.25266 3.26550 3.27040 3.28291 3.28457 3.29750 3.29775 3.30395 3.30828 3.31283 3.31833 3.32204 3.32767 3.33718 3.33951 3.34712 3.35694 3.36286 3.36635 3.37257 3.38966 3.39165 3.39704 3.40218 3.40929 3.41116 3.41541 3.43209 3.44406 3.45290 3.45830 3.46321 3.46831 3.47740 3.48522 3.48922 3.50624 3.51519 3.52454 3.52681 3.53043 3.53892 3.54709 3.55807 3.56130 3.56475 3.57479 3.58137 3.58812 3.59492 3.60325 3.60638 3.61464 3.62158 3.62971 3.64377 3.65081 3.66275 3.66912 3.67565 3.68327 3.68478 3.69787 3.70438 3.70656 3.72052 3.73068 3.73240 3.73883 3.75552 3.75979 3.77175 3.77309 3.78391 3.79703 3.80295 3.81875 3.82328 3.83262 3.83374 3.86147 3.86564 3.89229 3.89988 3.91250 3.91878 3.92415 3.93618 3.94564 3.95323 3.96264 3.97107 3.98857 3.99736 4.01662 4.02164 4.03379 4.04621 4.05546 4.06687 4.07252 4.08975 4.09315 4.09728 4.12488 4.12870 4.13400 4.14679 4.15485 4.16948 4.17208 4.17977 4.18666 4.19991 4.20475 4.21045 4.21306 4.22706 4.22935 4.24171 4.24830 4.25687 4.27354 4.27718 4.28500 4.29078 4.29249 4.30874 4.31880 4.33335 4.33784 4.34688 4.36297 4.36658 4.37128 4.38372 4.38562 4.39480 4.40387 4.41526 4.41770 4.42190 4.43438 4.44026 4.44408 4.45156 4.46372 4.47038 4.48311 4.49160 4.49940 4.50857 4.51553 4.52030 4.52718 4.53965 4.54596 4.56073 4.57493 4.58155 4.60251 4.60715 4.63102 4.63628 4.63870 4.65280 4.65432 4.66125 4.66741 4.67417 4.68206 4.68627 4.68900 4.70658 4.70785 4.71540 4.71792 4.72664 4.73906 4.74940 4.76084 4.76650 4.77674 4.78096 4.78761 4.80371 4.80959 4.81063 4.81730 4.83324 4.84597 4.86545 4.88862 4.90286 4.90301 4.91454 4.91947 4.92309 4.92978 4.94522 4.96663 4.97844 5.00109 5.00538 5.03340 5.04845 5.08903 5.11778 5.12036 5.13488 5.14236 5.16194 5.16346 5.18028 5.18842 5.19240 5.21034 5.23956 5.25171 5.27603 5.31498 5.32608 5.37250 5.38567 5.39839 5.40223 5.45442 5.48086 5.50033 5.51300 5.52133 5.55177 5.57836 5.62204 5.63385 5.63985 5.65332 5.67182 5.72165 5.76999 5.77592 5.79731 5.81853 5.85641 5.88560 5.90448 5.91194 5.92830 5.94858 5.95039 5.96814 5.98751 6.01262 6.03605 6.05373 6.08350 6.09151 6.18597 6.22621 6.24325 6.27683 6.30084 6.32787 6.40381 6.47911 6.48695 6.49742 6.51833 6.52860 6.53098 6.57924 6.58714 6.58970 6.59141 6.60073 6.61049 6.62337 6.63223 6.66961 6.67224 6.72378 6.73321 6.73620 6.75705 6.77760 6.82840 6.83535 6.84633 6.89608 6.90448 6.91828 6.94045 7.03273 7.03974 7.06322 7.06592 7.09901 7.09990 7.10723 7.11798 7.14950 7.16388 7.17206 7.17853 7.19348 7.21110 7.22511 7.24870 7.26336 7.27629 7.28355 7.29097 7.29219 7.30748 7.32249 7.33530 7.34040 7.34336 7.35660 7.35892 7.36039 7.36335 7.37207 7.38254 7.38517 7.41395 7.41910 7.43056 7.43621 7.43726 7.45598 7.46021 7.46922 7.47789 7.48220 7.49230 7.50451 7.51575 7.53625 7.53902 7.54893 7.56483 7.59891 7.61494 7.63513 7.63714 7.65557 7.66643 7.67326 7.68467 7.69412 7.70877 7.74542 7.75614 7.76687 7.78065 7.81393 7.83361 7.85632 7.87783 7.91888 7.92788 7.93743 7.95633 7.95798 7.96754 7.97806 7.98102 8.01185 8.02951 8.04415 8.06819 8.09016 8.10001 8.12489 8.15665 8.16735 8.18150 8.19916 8.23760 8.27506 8.30001 8.31527 8.31773 8.32686 8.35051 8.38933 8.41135 8.45539 8.48362 8.49539 8.51230 8.54047 8.61742 8.65752 8.87030 8.88877 8.98336 9.09301 9.12595 9.39456 10.36619 10.39294 10.47149 10.48361 10.52047 10.53426 10.56786 10.64757 10.66239 10.69427 10.84459 10.95673 10.99602 11.08331 11.17464 11.25427 11.41587 11.52830 11.60916 11.65809 14.43010 14.47641 14.50771 14.53457 14.66569 14.67775 14.82894 14.87012 15.08848 15.13009 19.28763 19.29704 19.31511 19.34989 19.35180 19.35611 19.36967 19.37353 19.39833 19.45299 19.45503 19.45954 19.61552 19.84053 19.85687 24.07469 24.29551 24.41790 24.45532 24.56266 24.74429 24.88684 24.96550 25.01437 25.06970 25.17373 25.19523 25.20097 25.36702 25.41531 25.47888 25.55276 25.55536 25.75901 25.79192 36.13150 36.21472 36.26567 36.33648 50.44745 50.47154 66.95860 67.03338 67.05179 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 F F F O O N N N N C 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 -0.520701 -0.471380 -0.526245 -0.899614 -0.922026 -0.490112 -0.990606 -1.001041 -0.970728 0.699980 0.766029 -0.417457 0.104300 0.343877 1.094981 0.134333 0.327664 0.636133 -0.825217 -0.042515 -0.342765 -0.238184 0.285326 -0.389734 -0.481068 0.306829 0.078355 1.675345 0.653542 0.207498 0.217737 0.202732 0.214221 0.152540 0.173836 0.159839 0.175116 0.158508 0.159580 0.241556 0.186409 0.173127 -0.00000 12.9207 6.6517 -3.5266 14.9541 -164.2534 -170.2072 -157.6636 26.0371 -28.8123 -0.0400 -0.2120 -6.1658 6.3778 26.0371 -28.8123 -0.0400 53.6033 57.0587 -33.3824 59.1363 153.4665 -0.7362 -27.2786 1.0782 -29.8447 1.9139 -13011.5232 -3543.9141 -1270.1552 653.5164 -424.3326 587.5330 -21.6407 -67.0312 108.8082 -2641.5734 -2103.9779 -860.9447 -73.7448 17.7443 -0.7575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2023-11-09T00:00:00.000 0 Single Point Triflumezopyrim CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5265963 RMSD=9.733e-09 Dipole=-4.7326034,-3.4438536,-0.5974182 Quadrupole=-5.378465,1.5724091,3.8060558,24.2209017,15.172959,3.9430191 PG=C01 [X(C20H13F3N4O2)] 0 5.7600927262 2.2612548005 -0.5725013689 0 5.7381002711 0.2671540405 -1.4324836979 0 4.2775332884 1.7404001525 -2.0760714692 0 -0.0645760836 1.3005222564 -0.7650235311 0 0.8273153665 -2.7379161723 1.512836994 0 -1.5978721652 -0.3975842333 -0.7484773783 0 -1.2156138005 -2.36328161 0.4882688259 0 -4.2179359238 2.3602090928 1.2153730008 0 -5.7718255856 2.020546816 -0.5639558882 0 -2.0475461741 -1.5975494936 -0.2859415194 0 0.530442961 -0.6704508541 0.3922083162 0 -2.4918901134 0.4494964864 -1.5615782688 0 -0.3329713016 0.1489542474 -0.3861027823 0 0.1578278841 -1.9364716926 0.8490559059 0 1.8758191315 -0.1548669364 0.7475653724 0 -3.337855001 -2.0864103586 -0.5716144706 0 -1.6246953941 -3.5816499016 0.966777859 0 -3.5398924938 1.1693102409 -0.7481301587 0 2.7385614678 0.3242115608 -0.2449120783 0 -3.7405620023 -3.3082958708 -0.0871553611 0 2.31208132 -0.1377087323 2.0792745655 0 -2.8665996681 -4.0758134486 0.6996332849 0 3.9985867728 0.8103481265 0.0973437789 0 3.5760493887 0.3432784457 2.4138126471 0 4.4310462711 0.8204532716 1.4246586687 0 -3.2877929254 1.6978050256 0.5153859019 0 -4.8263907717 1.3588624467 -1.2434658893 0 4.9282864471 1.2718639172 -0.9836383398 0 -5.4135418205 2.490203574 0.6337229426 0 -2.9528237494 -0.1572119518 -2.3395604201 0 -1.8522126768 1.1744592973 -2.0592196067 0 -4.0135885613 -1.4988136493 -1.1708024621 0 -0.8891154291 -4.0989870176 1.5611997417 0 2.4241340849 0.3166997906 -1.280134577 0 -4.7353416112 -3.670318809 -0.31499471 0 1.6521588153 -0.498537661 2.85870081 0 -3.1537180956 -5.0393784349 1.0964818927 0 3.8930209255 0.3526053559 3.4499385095 0 5.4132267899 1.1981727682 1.6796974698 0 -2.317249699 1.5850311359 0.9857208405 0 -5.1056121145 0.9620617277 -2.2145997311 0 -6.1708236712 3.0280200909 1.1926193795