Gaussian 16 GINC-HAMILTON12 APULGAR Optimization trifloxysulfuron_Na CONF44 water EM64L-G16RevC.01 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 112 112 730 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C14H14F3N5O6S)] C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 423.2399095999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.742,.8841,2.6075;-.4953,-2.5028,-.7822;-.2617,-.8121,-2.094;-1.5138,-2.4624,-2.6801;-1.9267,-.3972,.1494;-.4728,1.993,3.4967;-.6947,-.4738,3.1216;-.1888,2.9533,.6043;4.167,-.2162,-3.5284;2.8018,-2.5431,.2508;.3525,.8868,1.3665;-3.0829,2.0165,2.529;1.3533,1.7605,-.5342;2.7664,.7851,-2.0246;2.0971,-.3963,-.0959;-2.3437,1.1601,1.862;-2.7853,.4335,.7541;-4.1025,.6452,.3563;-2.358,-1.062,-1.0214;-4.879,1.5449,1.0619;.4604,1.9313,.4924;-4.3317,2.2181,2.1421;-1.1429,-1.7115,-1.6403;2.1003,.6568,-.8928;3.4699,-.2723,-2.4057;2.7904,-1.4551,-.4999;3.5153,-1.4565,-1.6793;4.1694,.9959,-4.2801;2.1177,-2.5276,1.5038;.8711,.0195,1.1571;-4.5312,.1168,-.484;-3.1003,-1.8307,-.7894;-2.7852,-.3676,-1.7503;-5.9052,1.721,.7719;-4.913,2.9304,2.7119;1.4044,2.5419,-1.1755;4.0866,-2.313,-2.0059;4.5758,1.8262,-3.7033;3.1715,1.2551,-4.632;4.8123,.808,-5.1355;2.533,-1.7785,2.1779;1.0491,-2.355,1.3835;2.2697,-3.5148,1.9316; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5586344/Gau-2857372.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5586344/" chk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/water/CONF44/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization trifloxysulfuron_Na CONF44 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4466 1.4527 1.6547 1.7881 1.3348 1.3384 1.3352 1.339 1.4138 1.216 1.3228 1.4263 1.3219 1.4277 1.3663 1.032 1.3133 1.3228 1.3712 1.3801 1.0122 1.3195 1.3259 1.3206 1.3285 1.3965 1.3921 1.3822 1.0812 1.5104 1.0935 1.0937 1.3855 1.0808 1.0817 1.3899 1.3845 1.0802 1.0896 1.0894 1.0864 1.09 1.0892 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.5322 109.6735 107.7395 104.204 108.7229 106.2297 118.0433 118.9641 119.0363 122.2279 118.8966 118.2291 118.8258 130.2791 114.2743 115.1794 115.9024 116.799 113.1422 122.2583 124.347 118.5711 124.8874 116.5392 118.9905 121.5316 119.4759 107.225 111.2214 111.8656 109.3189 108.3167 108.8172 119.4954 120.1655 120.3392 122.7852 121.4161 115.7987 121.7994 116.975 121.2245 107.2722 107.5764 112.443 107.2698 112.3088 109.7225 114.7318 118.6622 126.603 119.3226 117.5453 123.1321 119.1995 118.5875 122.2103 115.2944 122.3393 122.3617 111.6677 111.7727 105.6036 109.3462 109.1352 109.2067 111.5748 112.0122 105.5842 109.4654 109.1302 108.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 37 -60.9283 128.4551 169.9867 -0.63 55.2445 -115.3721 -19.2095 166.3318 111.6994 -62.7593 -136.6777 48.8636 -176.0122 3.4177 169.3383 -71.1933 50.7217 1.6337 -178.4159 60.5926 -62.2637 179.0934 -2.8142 176.6147 -61.3595 61.7592 -179.7933 3.7709 -176.1523 174.4474 -5.4759 -174.2881 0.0357 0.4466 -179.9365 -174.507 5.4174 -0.819 179.1054 173.3743 -7.2074 -0.2674 179.1509 -178.6358 2.0001 -179.7923 0.2603 177.685 -2.9731 -178.9005 1.6923 -7.0471 173.4756 179.1268 -0.3505 -179.2538 1.2698 0.1866 -179.2898 0.2542 -179.7647 179.7415 -0.2773 54.346 -66.7658 174.0263 -66.3357 172.5525 53.3446 175.234 54.1222 -65.0857 -0.5946 179.8046 179.4242 -0.1766 178.7881 -0.4466 -1.2636 179.5016 -179.1761 0.0585 0.2346 179.4692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 759 A 730 A 1170 759 3371.6148653906 43 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= 730 RedAO= T EigKep= 1.10D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 Berny optimization. local minimum Step number 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00590 0.00706 0.01135 0.01162 0.01262 0.01409 0.01701 0.01795 0.01993 0.02111 0.02218 0.02267 0.02281 0.02303 0.02320 0.02396 0.02439 0.02471 0.02532 0.02610 0.02668 0.02726 0.02795 0.03414 0.03595 0.03979 0.04621 0.05441 0.05898 0.06504 0.08414 0.09280 0.10103 0.10176 0.10242 0.10735 0.10784 0.11038 0.11196 0.13310 0.13777 0.14308 0.15539 0.15729 0.15961 0.15976 0.16000 0.16003 0.16008 0.16032 0.16056 0.16134 0.16296 0.16487 0.21235 0.21966 0.22660 0.23247 0.23464 0.23678 0.23761 0.24310 0.24870 0.24953 0.24961 0.24999 0.25019 0.25044 0.25359 0.25551 0.25610 0.26604 0.28196 0.28388 0.30401 0.31215 0.32183 0.34348 0.34409 0.34703 0.34835 0.34896 0.34942 0.35225 0.35242 0.35644 0.35795 0.35909 0.35976 0.36376 0.37194 0.40927 0.41662 0.43140 0.43873 0.44005 0.44679 0.45620 0.46169 0.47122 0.47848 0.48409 0.49319 0.50360 0.52766 0.55645 0.56858 0.57466 0.58292 0.59066 0.59398 0.60005 0.60756 0.61153 0.61525 0.65216 0.66716 0.91131 0.91560 0.96443 0.98590 1.81896 -5.75802748e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.75994 2.77456 3.17139 3.43984 2.55008 2.55249 2.55415 2.56091 2.69462 2.31790 2.53524 2.73323 2.53155 2.73878 2.60727 1.95678 2.49409 2.52421 2.60856 2.63587 1.91530 2.51588 2.52802 2.51359 2.52877 2.65261 2.64085 2.62364 2.04332 2.85844 2.06399 2.06306 2.63065 2.04603 2.04644 2.63443 2.62303 2.04033 2.06079 2.06092 2.05591 2.06116 2.05903 2.05547 2.07051 1.91151 1.89052 1.80847 1.91340 1.85781 2.05575 2.07452 2.06509 2.15181 2.04169 2.03336 2.06369 2.27649 1.98413 2.01483 2.01231 2.03399 1.98813 2.11618 2.17689 2.06660 2.18167 2.03486 2.07484 2.11239 2.09595 1.87254 1.93994 1.95201 1.89413 1.87224 1.92989 2.08795 2.09764 2.09760 2.15078 2.11511 2.01728 2.12810 2.03805 2.11703 1.87054 1.87573 1.97213 1.87126 1.96132 1.90824 2.00506 2.06310 2.21503 2.08589 2.04335 2.15392 2.07833 2.07035 2.13450 2.01565 2.13254 2.13499 1.93105 1.93048 1.82948 1.92381 1.92340 1.92379 1.92874 1.93108 1.82946 1.92574 1.92332 1.92353 -1.21582 2.29301 2.84177 0.06742 0.82437 -1.94998 -0.26288 2.94330 2.02076 -1.05624 -2.31702 0.88917 3.08280 -0.07048 3.06299 -1.15192 1.01449 -0.00420 3.13110 1.07075 -1.06615 -3.13937 0.01244 -3.12994 -1.08904 1.04915 3.12237 0.21788 -2.92949 2.99384 -0.15353 -3.07005 0.00435 0.00449 -3.14133 -3.01629 0.13095 -0.01626 3.13097 2.98808 -0.15396 -0.00993 3.13121 -3.11284 0.02926 3.14009 0.00521 3.09089 -0.05122 -3.10333 0.03909 -0.09243 3.05986 3.12102 -0.00987 -3.12356 0.01950 0.00654 -3.13358 0.00134 -3.14125 3.14148 -0.00112 0.95778 -1.16171 3.04588 -1.13988 3.02381 0.94821 3.05776 0.93826 -1.13733 -0.00730 3.13872 3.13530 -0.00187 3.13451 -0.01147 -0.01364 3.12356 3.13271 -0.00449 -0.00971 3.13629 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00011 -0.00011 0.00007 -0.00004 0.00011 0.00000 -0.00007 0.00001 -0.00000 -0.00000 -0.00006 0.00004 -0.00005 0.00005 0.00001 -0.00003 -0.00000 -0.00004 -0.00003 0.00001 0.00004 -0.00000 0.00004 -0.00001 -0.00001 -0.00000 0.00009 0.00009 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00004 0.00003 0.00005 0.00005 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 2.75994 2.77456 3.17139 3.43982 2.55008 2.55250 2.55414 2.56092 2.69462 2.31790 2.53525 2.73322 2.53155 2.73877 2.60726 1.95677 2.49409 2.52421 2.60856 2.63587 1.91530 2.51587 2.52803 2.51359 2.52877 2.65260 2.64085 2.62363 2.04331 2.85843 2.06399 2.06305 2.63065 2.04603 2.04644 2.63442 2.62303 2.04033 2.06079 2.06092 2.05591 2.06116 2.05903 2.05547 2.07052 1.91151 1.89052 1.80846 1.91342 1.85779 2.05574 2.07452 2.06511 2.15182 2.04170 2.03336 2.06369 2.27648 1.98413 2.01483 2.01230 2.03399 1.98813 2.11619 2.17689 2.06661 2.18166 2.03486 2.07484 2.11239 2.09595 1.87255 1.93993 1.95202 1.89412 1.87222 1.92989 2.08795 2.09764 2.09760 2.15079 2.11511 2.01727 2.12810 2.03805 2.11703 1.87054 1.87573 1.97212 1.87127 1.96133 1.90825 2.00505 2.06310 2.21503 2.08589 2.04336 2.15392 2.07834 2.07034 2.13450 2.01565 2.13254 2.13499 1.93106 1.93048 1.82948 1.92380 1.92340 1.92379 1.92874 1.93110 1.82946 1.92574 1.92331 1.92352 -1.21577 2.29303 2.84183 0.06744 0.82441 -1.94997 -0.26277 2.94334 2.02090 -1.05618 -2.31690 0.88921 3.08308 -0.07019 3.06284 -1.15208 1.01434 -0.00419 3.13115 1.07076 -1.06614 -3.13936 0.01253 -3.12986 -1.08915 1.04905 3.12226 0.21794 -2.92952 2.99394 -0.15352 -3.07012 0.00436 0.00449 -3.14134 -3.01635 0.13098 -0.01631 3.13102 2.98810 -0.15399 -0.00993 3.13117 -3.11287 0.02927 3.14013 0.00520 3.09093 -0.05122 -3.10334 0.03908 -0.09234 3.05995 3.12102 -0.00987 -3.12358 0.01952 0.00653 -3.13356 0.00136 -3.14123 3.14146 -0.00113 0.95782 -1.16167 3.04590 -1.13984 3.02385 0.94824 3.05780 0.93831 -1.13730 -0.00730 3.13871 3.13529 -0.00188 3.13446 -0.01151 -0.01364 3.12356 3.13272 -0.00448 -0.00970 3.13629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000517 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.308697e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4605 1.4682 1.6782 1.8203 1.3494 1.3507 1.3516 1.3552 1.4259 1.2266 1.3416 1.4464 1.3396 1.4493 1.3797 1.0355 1.3198 1.3358 1.3804 1.3948 1.0135 1.3313 1.3378 1.3301 1.3382 1.4037 1.3975 1.3884 1.0813 1.5126 1.0922 1.0917 1.3921 1.0827 1.0829 1.3941 1.388 1.0797 1.0905 1.0906 1.0879 1.0907 1.0896 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.6316 109.5216 108.319 103.6179 109.6298 106.4446 117.7856 118.8614 118.3208 123.2896 116.9802 116.5031 118.2405 130.4333 113.6824 115.441 115.2966 116.5392 113.9112 121.2484 124.7267 118.4077 125.0002 116.5889 118.8795 121.0312 120.0893 107.2885 111.1502 111.8419 108.5254 107.2712 110.5746 119.6306 120.1858 120.1836 123.2306 121.1867 115.5818 121.9309 116.7717 121.2969 107.1741 107.4716 112.9946 107.2153 112.3753 109.3343 114.8813 118.207 126.9117 119.5128 117.0755 123.4106 119.0798 118.6223 122.2979 115.488 122.1855 122.326 110.6413 110.6081 104.8213 110.226 110.2027 110.225 110.5087 110.6429 104.8205 110.337 110.1978 110.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 -69.6615 131.38 162.8216 3.863 47.233 -111.7256 -15.0622 168.6387 115.7809 -60.5182 -132.7554 50.9455 176.6313 -4.0381 175.4965 -66.0004 58.1259 -0.2407 179.3989 61.3495 -61.0859 -179.8729 0.7129 -179.3326 -62.3972 60.1121 178.8988 12.4834 -167.8472 171.5342 -8.7964 -175.9009 0.2491 0.2575 -179.985 -172.8206 7.5027 -0.9318 179.3915 171.2046 -8.8214 -0.5688 179.4052 -178.3525 1.6762 179.9139 0.2984 177.0951 -2.9344 -177.8077 2.2395 -5.2959 175.3173 178.8213 -0.5655 -178.967 1.1174 0.3745 -179.5411 0.0771 -179.9804 179.9934 -0.064 54.877 -66.561 174.5163 -65.3105 173.2514 54.3287 175.1965 53.7585 -65.1642 -0.4182 179.8352 179.6393 -0.1073 179.5945 -0.6573 -0.7813 178.9669 179.4908 -0.2571 -0.5562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527912102 PCM SMD-Coulomb. 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10.852830 4.161644 4.509891 1.789129 0.000000 9.582635 7.607717 5.892540 7.322855 8.402435 10.401141 9.972688 7.984408 2.020056 6.697055 7.953521 11.008143 5.901147 3.757667 5.895839 9.939448 9.398448 10.137211 8.179324 11.230029 7.273266 11.604242 7.160666 5.082332 3.253568 5.572315 4.352750 1.087943 7.962798 7.498297 10.007454 9.129336 7.957213 11.906638 12.526740 5.585156 4.490041 1.786703 1.787001 0.000000 4.191408 4.140300 4.982190 6.200915 4.989688 4.964329 3.516994 5.683035 6.201875 2.097089 3.492542 6.775173 4.612751 4.966813 2.683859 5.668839 5.872084 7.240696 5.759058 8.166849 4.559333 7.932374 5.127886 3.952069 4.954791 2.721005 4.026746 7.307420 1.090720 2.622712 7.707316 6.250885 6.604361 9.211451 8.828130 5.595385 4.536966 7.306590 7.516389 8.171935 0.000000 3.838459 2.462877 3.785403 4.615100 3.660210 5.024849 2.972672 5.518170 6.180799 2.097883 3.328827 6.086137 4.546338 4.929539 2.664182 4.854791 4.705873 5.977739 4.211816 7.047902 4.421124 7.063063 3.579396 3.907877 4.930108 2.706987 4.011588 7.277677 1.089593 2.409887 6.294969 4.576562 5.156799 8.030323 8.046953 5.527689 4.528028 7.488979 7.266004 8.146115 1.789678 0.000000 5.308335 3.776749 5.199884 5.823963 5.429835 6.283423 4.277949 7.068153 6.699124 2.022386 4.831031 7.692287 5.916398 5.902707 3.738133 6.523200 6.459776 7.717598 5.861877 8.764508 5.930206 8.722014 5.031026 5.063931 5.578394 3.249634 4.367909 7.972639 1.087710 3.888853 8.010655 6.117080 6.819277 9.743863 9.667561 6.888164 4.532274 8.186169 8.168625 8.719058 1.786620 1.785830 0.000000 C14H14F3N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3369,-1.5097,.8092;-.6824,2.071,1.7038;-1.3633,1.802,-.3422;-1.0672,3.8074,.4468;1.3906,1.2661,.0992;3.0169,-2.7865,.6082;2.1426,-1.0243,2.1812;1.3456,-1.9163,-2.0017;-5.226,-.1177,-1.279;-2.6772,-.423,2.6308;.7765,-1.6032,.1985;4.3937,-.6118,-.593;-.8283,-1.4917,-1.4945;-3.0263,-.8274,-1.405;-1.7536,-1.011,.5988;3.1989,-.2416,-.1718;2.641,1.0314,-.3676;3.4295,1.9616,-1.0503;.8651,2.5842,-.0415;4.6883,1.5776,-1.4923;.4944,-1.684,-1.1497;5.1372,.2823,-1.2503;-.5656,2.5523,.4485;-1.9163,-1.0911,-.719;-4.0651,-.4093,-.673;-2.7999,-.5661,1.3044;-4.0132,-.2468,.7106;-5.3187,-.26,-2.7153;-1.403,-.7443,3.242;.0113,-1.27,.8115;3.0734,2.9659,-1.2341;1.4244,3.2985,.5667;.8432,2.9035,-1.0853;5.3171,2.2813,-2.0231;6.1131,-.0467,-1.5852;-1.0013,-1.5474,-2.4915;-4.8592,.1076,1.2802;-5.1434,-1.2948,-3.0113;-4.6076,.4002,-3.2132;-6.3379,.0329,-2.9587;-1.164,-1.7984,3.0958;-.6118,-.1163,2.8334;-1.5411,-.5337,4.3002; 0.2503405 0.1145413 0.1067507 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= 745 745 745 745 745 MxSgAt= 43 MxSgA2= 43. 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= 730 RedAO= T EigKep= 1.20D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 745 745 745 745 745 MxSgAt= 43 MxSgA2= 43. 1 -1.26753472e+00 4.44436799e+00 -1.41979331e+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 43 16 9 9 9 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004201457 0.002200184 -0.006415991 0.007227671 -0.007893285 0.009486719 0.008387038 0.009048749 -0.003100111 -0.005049144 -0.007637434 -0.011335431 0.009165878 -0.003897321 -0.000649756 0.005450343 0.010241711 0.012183475 0.002635764 -0.016412939 0.007230644 -0.009176405 0.016201514 0.000092594 0.008523269 -0.006351086 -0.009062988 0.004108828 -0.012941193 0.001392327 0.004524774 -0.005051351 0.002327386 0.003677546 0.005467208 0.008659466 -0.000787081 0.006364963 -0.001986736 -0.000377936 0.010278003 -0.007546582 -0.005514083 -0.000909954 0.009483481 -0.001736831 -0.001016034 -0.001309650 -0.003992376 0.003352272 0.000926720 -0.004050815 -0.002339858 -0.004190131 -0.007084317 -0.001612632 -0.004920908 -0.004649297 0.000502468 -0.002119414 0.005229661 -0.005467265 -0.003097629 -0.008161879 0.004327053 0.001012293 -0.007547207 0.005000701 0.004618680 0.000540675 -0.000359696 0.000929182 -0.002078392 -0.006099480 0.007020125 0.003464527 0.003594901 -0.007354444 0.002239197 -0.003990454 -0.001820640 0.001454244 0.009572388 -0.008241056 -0.005899897 -0.001770065 0.011122879 0.000602222 -0.001333036 -0.001053572 0.000902194 -0.000381200 -0.000063360 0.001880954 -0.001398176 0.000180329 0.002619772 -0.000145082 -0.000608517 -0.001353039 0.000250909 -0.000324690 -0.000742287 0.000884694 0.000532875 -0.000761339 0.001162806 -0.000213119 -0.000120622 0.000266496 0.000089489 0.000411563 -0.000100041 0.002127088 -0.001944859 -0.001033404 0.000590636 0.001078259 -0.001492267 -0.000874893 0.001380987 0.001681891 -0.000734407 -0.001205000 0.000785046 -0.002587350 0.000928898 -0.001550707 -0.000395013 0.016412939 0.005272800 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1965.25984922449 -1965.25985128977 -0.000002065281 -1965.25985128623 0.000000003533 -1965.25985131279 -0.000000026555 -1965.25985131497 -0.000000002177 -1965.25985131535 -0.000000000386 -1965.25985131495 0.000000000399 -1965.25985131509 -0.000000000138 -1965.25985132 8 1.959099977110e+03 -1.135519751904e+04 4.065077952993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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) PT291583.800S 2023-11-14T14:35:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.921205 -0.061666 -0.047571 -0.111386 -0.056363 -0.148281 -0.325000 -0.346694 -0.206517 -0.211656 -0.606657 0.058882 -0.414259 -0.164584 -0.189003 -1.851125 1.548478 -0.139777 -0.177298 -0.647815 0.254992 -0.029928 0.217667 -0.147231 0.354650 0.399400 -0.585406 -0.266601 -0.262969 0.485153 0.206603 0.243118 0.248489 0.188949 0.179422 0.410189 0.174642 0.180393 0.179362 0.185303 0.189389 0.185407 0.186097 -0.00000 -89.09908 -24.72872 -24.72751 -24.72621 -19.19605 -19.17777 -19.17604 -19.14771 -19.14697 -19.12524 -14.37619 -14.37296 -14.34785 -14.33094 -14.32666 -10.44331 -10.34510 -10.30987 -10.29523 -10.29373 -10.28269 -10.26312 -10.26239 -10.22294 -10.21915 -10.21882 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2.32557 2.33324 2.34610 2.35334 2.37242 2.38661 2.41679 2.42344 2.43444 2.45105 2.46755 2.47335 2.48506 2.50069 2.51707 2.52580 2.53052 2.53334 2.53763 2.54335 2.54673 2.55264 2.57561 2.58092 2.60437 2.62518 2.65525 2.67006 2.67471 2.68897 2.69666 2.70926 2.71350 2.72867 2.74937 2.75553 2.75870 2.76673 2.77623 2.78675 2.78747 2.79449 2.80219 2.81272 2.82135 2.82613 2.83139 2.83548 2.84032 2.84735 2.85260 2.85586 2.86013 2.87136 2.87996 2.88909 2.89358 2.91721 2.92318 2.92878 2.94106 2.94893 2.95116 2.95616 2.96998 2.97633 2.99432 3.01194 3.01703 3.03026 3.03456 3.04823 3.05042 3.06782 3.07540 3.10159 3.11261 3.12543 3.13562 3.14024 3.16290 3.16754 3.20840 3.21906 3.22288 3.22874 3.23894 3.26691 3.30090 3.32904 3.34718 3.35139 3.37733 3.39045 3.40138 3.42414 3.46823 3.48550 3.51360 3.52299 3.54360 3.57078 3.59005 3.60015 3.61993 3.67407 3.69667 3.70436 3.71210 3.72422 3.72703 3.73805 3.74844 3.75782 3.77406 3.78610 3.78944 3.79616 3.79897 3.82329 3.88475 3.89321 3.90006 3.91824 3.94018 3.96127 3.96728 3.97219 3.98935 4.00152 4.01951 4.02257 4.03359 4.07566 4.07805 4.10210 4.16607 4.17133 4.18561 4.18929 4.21734 4.29179 4.38172 4.38697 4.44061 4.46717 4.61143 4.67151 4.69206 4.74912 4.94407 4.95283 4.96934 5.01314 5.02781 5.04042 5.04810 5.07404 5.08718 5.09888 5.13239 5.15452 5.19839 5.20713 5.26966 5.31026 5.31715 5.36206 5.40676 5.49105 5.76441 5.80536 5.82746 5.83051 6.32212 6.37706 6.38739 6.41392 6.41990 6.49611 6.51062 6.75240 6.78825 8.19483 17.37763 17.42488 17.54914 23.55601 23.66389 23.75547 23.84630 23.87142 23.90074 23.90880 23.92123 23.93478 23.94044 23.98190 24.03029 24.10544 24.12485 35.55008 35.60457 35.64855 35.69622 35.73330 49.87355 49.92310 49.94686 49.96142 49.97716 50.02402 66.76624 66.77497 66.82416 189.30867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.815125 -0.063343 -0.033334 -0.112909 -0.069677 -0.123903 -0.355670 -0.343008 -0.219193 -0.208589 -0.499759 0.072473 -0.387295 -0.158214 -0.211307 -2.077656 1.706518 -0.077016 -0.168410 -0.632709 0.242572 0.005017 0.195859 -0.124696 0.262846 0.266187 -0.417870 -0.262256 -0.272011 0.460360 0.208990 0.248402 0.254810 0.192446 0.183860 0.404959 0.177886 0.182941 0.182504 0.187761 0.192000 0.187020 0.188286 -0.00000 -1.45670909e+00 4.55615949e+00 -1.91460612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7026 11.5806 -4.8664 13.0959 -163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439 5.0937 -6.2608 1.1671 46.1141 -2.1547 -9.0439 -15.0316 127.5192 0.3700 -19.4021 136.1419 -129.4391 -68.0787 28.2053 -10.8428 -24.5178 -8166.2844 -2775.9947 -2123.4215 427.7261 -16.1629 270.5586 -30.0174 118.5292 -12.0055 -2044.4474 -1644.9306 -825.3876 -58.0336 -32.6045 84.4970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1965.2598513 6.761E-9 4.168E-6 34.6462547,-14.8311353,-19.8151194,2.6321662,4.5255907,-17.5416198 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7679,.7827,2.707;-.4362,-2.6047,-.6327;-.0355,-.9804,-2.0194;-1.3652,-2.6003,-2.6024;-1.8061,-.348,.1092;-.5584,1.7931,3.7406;-.7107,-.6344,3.0866;-.1514,3.0194,.7923;4.016,-.2025,-3.5889;2.7679,-2.554,.2566;.4232,.9258,1.5334;-3.1247,1.974,2.537;1.3689,1.8261,-.4028;2.7028,.8388,-1.9923;2.1058,-.3607,-.0242;-2.3513,1.1308,1.8793;-2.7115,.4752,.6915;-3.99,.7407,.1936;-2.2109,-1.0636,-1.0558;-4.8083,1.6246,.884;.4983,1.988,.6561;-4.3425,2.2264,2.0496;-.9998,-1.8114,-1.5676;2.0914,.7072,-.817;3.37,-.2414,-2.4137;2.7589,-1.4357,-.4809;3.431,-1.4346,-1.6954;3.9671,1.0123,-4.3725;2.0517,-2.5526,1.5166;.91,.057,1.2498;-4.3444,.2689,-.7126;-2.9929,-1.789,-.8208;-2.5374,-.3918,-1.8521;-5.8029,1.8453,.5174;-4.9568,2.9219,2.6079;1.3941,2.6188,-1.0339;3.962,-2.3002,-2.0621;4.4122,1.8424,-3.8229;2.9391,1.2504,-4.6478;4.5536,.7933,-5.2622;2.4802,-1.8172,2.1988;.9933,-2.3491,1.3566;2.1856,-3.5562,1.9138; Gaussian 16 GINC-HAMILTON12 APULGAR Optimization trifloxysulfuron_Na CONF44 water EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7679,.7827,2.707;-.4362,-2.6047,-.6327;-.0355,-.9804,-2.0194;-1.3652,-2.6003,-2.6024;-1.8061,-.348,.1092;-.5584,1.7931,3.7406;-.7107,-.6344,3.0866;-.1514,3.0194,.7923;4.016,-.2025,-3.5889;2.7679,-2.554,.2566;.4232,.9258,1.5334;-3.1247,1.974,2.537;1.3689,1.8261,-.4028;2.7028,.8388,-1.9923;2.1058,-.3607,-.0242;-2.3513,1.1308,1.8793;-2.7115,.4752,.6915;-3.99,.7407,.1936;-2.2109,-1.0636,-1.0558;-4.8083,1.6246,.884;.4983,1.988,.6561;-4.3425,2.2264,2.0496;-.9998,-1.8114,-1.5676;2.0914,.7072,-.817;3.37,-.2414,-2.4137;2.7589,-1.4357,-.4809;3.431,-1.4346,-1.6954;3.9671,1.0123,-4.3725;2.0517,-2.5526,1.5166;.91,.057,1.2498;-4.3444,.2689,-.7126;-2.9929,-1.789,-.8208;-2.5374,-.3918,-1.8521;-5.8029,1.8453,.5173;-4.9568,2.9219,2.6079;1.3941,2.6188,-1.0339;3.962,-2.3002,-2.0621;4.4122,1.8424,-3.8229;2.9391,1.2504,-4.6478;4.5536,.7933,-5.2622;2.4802,-1.8172,2.1988;.9933,-2.3491,1.3566;2.1856,-3.5562,1.9138; Optimization trifloxysulfuron_Na CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/water/CONF44/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 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4605 1.4682 1.6782 1.8203 1.3494 1.3507 1.3516 1.3552 1.4259 1.2266 1.3416 1.4464 1.3396 1.4493 1.3797 1.0355 1.3198 1.3358 1.3804 1.3948 1.0135 1.3313 1.3378 1.3301 1.3382 1.4037 1.3975 1.3884 1.0813 1.5126 1.0922 1.0917 1.3921 1.0827 1.0829 1.3941 1.388 1.0797 1.0905 1.0906 1.0879 1.0907 1.0896 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.6316 109.5216 108.319 103.6179 109.6298 106.4446 117.7856 118.8614 118.3208 123.2896 116.9802 116.5031 118.2405 130.4333 113.6824 115.441 115.2966 116.5392 113.9112 121.2484 124.7267 118.4077 125.0002 116.5889 118.8795 121.0312 120.0893 107.2885 111.1502 111.8419 108.5254 107.2712 110.5746 119.6306 120.1858 120.1836 123.2306 121.1867 115.5818 121.9309 116.7717 121.2969 107.1741 107.4716 112.9946 107.2153 112.3753 109.3343 114.8813 118.207 126.9117 119.5128 117.0755 123.4106 119.0798 118.6223 122.2979 115.488 122.1855 122.326 110.6413 110.6081 104.8213 110.226 110.2027 110.225 110.5087 110.6429 104.8205 110.337 110.1978 110.2101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 37 -69.6615 131.38 162.8216 3.863 47.233 -111.7256 -15.0622 168.6387 115.7809 -60.5182 -132.7554 50.9455 176.6313 -4.0381 175.4965 -66.0004 58.1259 -0.2407 179.3989 61.3495 -61.0859 -179.8729 0.7129 -179.3326 -62.3972 60.1121 178.8988 12.4834 -167.8472 171.5342 -8.7964 -175.9009 0.2491 0.2575 -179.985 -172.8206 7.5027 -0.9318 179.3915 171.2046 -8.8214 -0.5688 179.4052 -178.3525 1.6762 179.9139 0.2984 177.0951 -2.9344 -177.8077 2.2395 -5.2959 175.3173 178.8213 -0.5655 -178.967 1.1174 0.3745 -179.5411 0.0771 -179.9804 179.9934 -0.064 54.877 -66.561 174.5163 -65.3105 173.2514 54.3287 175.1965 53.7585 -65.1642 -0.4182 179.8352 179.6393 -0.1073 179.5945 -0.6573 -0.7813 178.9669 179.4908 -0.2571 -0.5562 179.6959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00324 0.00379 0.00462 0.00482 0.00527 0.00560 0.00657 0.00990 0.01155 0.01258 0.01312 0.01464 0.01569 0.01710 0.01737 0.01898 0.01965 0.02051 0.02433 0.02469 0.02737 0.02968 0.03337 0.03512 0.04367 0.04441 0.04686 0.04798 0.05349 0.06130 0.06682 0.08230 0.08303 0.08370 0.08379 0.08849 0.09355 0.09946 0.10102 0.10619 0.10685 0.10929 0.11370 0.11903 0.12132 0.12362 0.12462 0.12609 0.12912 0.13666 0.14142 0.15968 0.17741 0.17981 0.18388 0.18500 0.18608 0.18735 0.18861 0.19298 0.19639 0.20048 0.20731 0.21134 0.21373 0.21977 0.22357 0.22972 0.23238 0.23387 0.24142 0.24507 0.24716 0.25696 0.26519 0.27266 0.28132 0.29131 0.30270 0.31584 0.31746 0.32295 0.32462 0.33109 0.33516 0.33937 0.34026 0.34188 0.34491 0.34631 0.34758 0.35171 0.35462 0.35633 0.35860 0.36051 0.36209 0.36515 0.36918 0.37093 0.37457 0.39062 0.39327 0.40717 0.42536 0.43120 0.45718 0.46023 0.46465 0.48253 0.50044 0.50588 0.51965 0.52292 0.54389 0.54951 0.55897 0.57527 0.57865 0.63112 0.76684 1.08074 1.98768 Angle between quadratic step and forces= 70.68 degrees. 1 2 0.00026320 0.00000016 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 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 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 2.75994 2.77456 3.17139 3.43984 2.55008 2.55249 2.55415 2.56091 2.69462 2.31790 2.53524 2.73323 2.53155 2.73878 2.60727 1.95678 2.49409 2.52421 2.60856 2.63587 1.91530 2.51588 2.52802 2.51359 2.52877 2.65261 2.64085 2.62364 2.04332 2.85844 2.06399 2.06306 2.63065 2.04603 2.04644 2.63443 2.62303 2.04033 2.06079 2.06092 2.05591 2.06116 2.05903 2.05547 2.07051 1.91151 1.89052 1.80847 1.91340 1.85781 2.05575 2.07452 2.06509 2.15181 2.04169 2.03336 2.06369 2.27649 1.98413 2.01483 2.01231 2.03399 1.98813 2.11618 2.17689 2.06660 2.18167 2.03486 2.07484 2.11239 2.09595 1.87254 1.93994 1.95201 1.89413 1.87224 1.92989 2.08795 2.09764 2.09760 2.15078 2.11511 2.01728 2.12810 2.03805 2.11703 1.87054 1.87573 1.97213 1.87126 1.96132 1.90824 2.00506 2.06310 2.21503 2.08589 2.04335 2.15392 2.07833 2.07035 2.13450 2.01565 2.13254 2.13499 1.93105 1.93048 1.82948 1.92381 1.92340 1.92379 1.92874 1.93108 1.82946 1.92574 1.92332 1.92353 -1.21582 2.29301 2.84177 0.06742 0.82437 -1.94998 -0.26288 2.94330 2.02076 -1.05624 -2.31702 0.88917 3.08280 -0.07048 3.06299 -1.15192 1.01449 -0.00420 3.13110 1.07075 -1.06615 -3.13937 0.01244 -3.12994 -1.08904 1.04915 3.12237 0.21788 -2.92949 2.99384 -0.15353 -3.07005 0.00435 0.00449 -3.14133 -3.01629 0.13095 -0.01626 3.13097 2.98808 -0.15396 -0.00993 3.13121 -3.11284 0.02926 3.14009 0.00521 3.09089 -0.05122 -3.10333 0.03909 -0.09243 3.05986 3.12102 -0.00987 -3.12356 0.01950 0.00654 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0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 0.00005 0.00006 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00000 -0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 0.00019 0.00011 0.00022 0.00015 0.00021 0.00013 0.00052 0.00054 -0.00044 -0.00047 -0.00046 0.00007 0.00014 -0.00005 -0.00005 -0.00005 0.00000 0.00002 -0.00006 -0.00005 -0.00006 0.00003 -0.00012 0.00003 -0.00011 -0.00006 0.00001 -0.00001 -0.00001 -0.00006 0.00008 -0.00010 0.00005 0.00005 -0.00001 0.00009 0.00003 -0.00006 0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00001 -0.00004 0.00010 0.00007 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 0.00005 0.00006 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00007 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 2.75994 2.77455 3.17141 3.43980 2.55008 2.55251 2.55412 2.56093 2.69463 2.31790 2.53525 2.73322 2.53156 2.73876 2.60726 1.95677 2.49411 2.52420 2.60856 2.63586 1.91530 2.51587 2.52802 2.51359 2.52876 2.65260 2.64086 2.62363 2.04331 2.85842 2.06400 2.06304 2.63066 2.04603 2.04644 2.63442 2.62303 2.04033 2.06079 2.06092 2.05591 2.06116 2.05903 2.05547 2.07052 1.91150 1.89053 1.80846 1.91342 1.85780 2.05575 2.07452 2.06511 2.15182 2.04170 2.03334 2.06369 2.27648 1.98413 2.01483 2.01230 2.03399 1.98813 2.11619 2.17689 2.06662 2.18166 2.03486 2.07485 2.11239 2.09595 1.87255 1.93992 1.95204 1.89410 1.87223 1.92989 2.08794 2.09764 2.09760 2.15080 2.11511 2.01726 2.12810 2.03806 2.11702 1.87054 1.87573 1.97211 1.87127 1.96132 1.90826 2.00505 2.06310 2.21503 2.08589 2.04336 2.15392 2.07834 2.07034 2.13450 2.01564 2.13254 2.13499 1.93106 1.93048 1.82948 1.92380 1.92340 1.92379 1.92875 1.93110 1.82947 1.92574 1.92331 1.92352 -1.21570 2.29314 2.84190 0.06755 0.82449 -1.94986 -0.26270 2.94341 2.02098 -1.05609 -2.31681 0.88930 3.08331 -0.06994 3.06255 -1.15239 1.01403 -0.00413 3.13124 1.07070 -1.06620 -3.13942 0.01244 -3.12992 -1.08910 1.04910 3.12232 0.21790 -2.92961 2.99387 -0.15364 -3.07011 0.00436 0.00449 -3.14134 -3.01635 0.13102 -0.01636 3.13102 2.98814 -0.15397 -0.00984 3.13124 -3.11290 0.02926 3.14014 0.00519 3.09098 -0.05119 -3.10334 0.03905 -0.09233 3.05994 3.12104 -0.00988 -3.12360 0.01951 0.00653 -3.13355 0.00136 -3.14123 3.14145 -0.00114 0.95779 -1.16168 3.04589 -1.13986 3.02385 0.94824 3.05780 0.93832 -1.13729 -0.00731 3.13871 3.13529 -0.00188 3.13445 -0.01151 -0.01363 3.12360 3.13271 -0.00452 -0.00968 3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000939 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.465222e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 5 5 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 19 20 20 22 25 26 27 28 28 28 29 29 29 6 7 11 16 23 23 23 17 19 21 25 28 26 29 21 30 16 22 21 24 36 24 25 24 26 17 18 20 31 23 32 33 22 34 35 27 27 37 38 39 40 41 42 43 1.4605 1.4682 1.6782 1.8203 1.3494 1.3507 1.3516 1.3552 1.4259 1.2266 1.3416 1.4464 1.3396 1.4493 1.3797 1.0355 1.3198 1.3358 1.3804 1.3948 1.0135 1.3313 1.3378 1.3301 1.3382 1.4037 1.3975 1.3884 1.0813 1.5126 1.0922 1.0917 1.3921 1.0827 1.0829 1.3941 1.388 1.0797 1.0905 1.0906 1.0879 1.0907 1.0896 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 11 17 25 26 1 1 21 16 21 21 24 24 24 1 1 12 5 5 16 17 17 20 5 5 5 23 23 32 18 18 22 8 8 11 12 12 20 2 2 2 3 3 4 13 13 14 9 9 14 10 10 15 25 25 26 9 9 9 38 38 39 10 10 10 41 41 42 1 1 1 1 1 1 5 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 11 16 11 16 16 19 28 29 21 30 30 22 24 36 36 25 26 12 17 17 16 18 18 20 31 31 23 32 33 32 33 33 22 34 34 11 13 13 20 35 35 3 4 19 4 19 19 14 15 15 14 27 27 15 27 27 26 37 37 38 39 40 39 40 40 41 42 43 42 43 43 118.6316 109.5216 108.319 103.6179 109.6298 106.4446 117.7856 118.8614 118.3208 123.2896 116.9802 116.5031 118.2405 130.4333 113.6824 115.441 115.2966 116.5392 113.9112 121.2484 124.7267 118.4077 125.0002 116.5889 118.8795 121.0312 120.0893 107.2885 111.1502 111.8419 108.5254 107.2712 110.5746 119.6306 120.1858 120.1836 123.2306 121.1867 115.5818 121.9309 116.7717 121.2969 107.1741 107.4716 112.9946 107.2153 112.3753 109.3343 114.8813 118.207 126.9117 119.5128 117.0755 123.4106 119.0798 118.6223 122.2979 115.488 122.1855 122.326 110.6413 110.6081 104.8213 110.226 110.2027 110.225 110.5087 110.6429 104.8205 110.337 110.1978 110.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 11 11 19 19 17 17 17 28 28 25 25 25 29 29 26 26 26 1 1 30 30 22 22 16 16 24 24 36 36 21 21 36 36 25 25 24 24 26 26 24 24 1 1 12 12 5 5 16 16 17 17 31 31 5 5 5 32 32 32 33 33 33 18 18 34 34 9 9 14 14 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 11 11 11 11 11 11 16 16 16 16 16 16 17 17 19 19 19 25 25 28 28 28 26 26 29 29 29 21 21 21 21 16 16 22 22 21 21 21 21 24 24 24 24 24 24 25 25 24 24 26 26 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 27 27 27 27 27 27 27 21 30 21 30 21 30 12 17 12 17 12 17 16 18 23 32 33 14 27 38 39 40 15 27 41 42 43 8 13 8 13 1 17 20 35 8 11 8 11 14 15 14 15 13 15 9 27 13 14 10 27 5 18 5 18 20 31 20 31 22 34 22 34 2 3 4 2 3 4 2 3 4 12 35 12 35 26 37 26 37 25 37 25 -69.6615 131.38 162.8216 3.863 47.233 -111.7256 -15.0622 168.6387 115.7809 -60.5182 -132.7554 50.9455 176.6313 -4.0381 175.4965 -66.0004 58.1259 -0.2407 179.3989 61.3495 -61.0859 -179.8729 0.7129 -179.3326 -62.3972 60.1121 178.8988 12.4834 -167.8472 171.5342 -8.7964 -175.9009 0.2491 0.2575 -179.985 -172.8206 7.5027 -0.9318 179.3915 171.2046 -8.8214 -0.5688 179.4052 -178.3525 1.6762 179.9139 0.2984 177.0951 -2.9344 -177.8077 2.2395 -5.2959 175.3173 178.8213 -0.5655 -178.967 1.1174 0.3745 -179.5411 0.0771 -179.9804 179.9934 -0.064 54.877 -66.561 174.5163 -65.3105 173.2514 54.3287 175.1965 53.7585 -65.1642 -0.4182 179.8352 179.6393 -0.1073 179.5945 -0.6573 -0.7813 178.9669 179.4908 -0.2571 -0.5562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 759 A 730 A 730 1170 759 112 112 3365.8007878989 43 43 43 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 -0.0539587867 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.768382 0.000000 5.097465 2.172981 0.000000 6.323828 2.177843 2.175290 0.000000 3.017392 2.742207 2.840097 3.552473 0.000000 1.460499 6.203247 6.414354 7.757958 4.396320 0.000000 1.468231 4.217770 5.162062 6.054484 3.185329 2.518690 0.000000 3.008137 5.808791 4.890641 6.676712 3.813639 3.219026 4.350553 0.000000 7.968297 5.859312 4.413936 5.973277 6.898796 8.867284 8.190861 6.851474 0.000000 5.444264 3.325551 3.938964 5.025771 5.080315 6.488452 4.877970 6.314501 4.677094 0.000000 1.678226 4.230148 4.057916 5.721550 2.936047 2.566630 2.476376 2.294104 6.357566 4.385967 0.000000 2.646291 6.183773 6.247643 7.101615 3.608932 2.840331 3.596295 3.602416 9.656756 7.773439 3.833267 0.000000 3.914732 4.789866 3.530222 5.648570 3.881875 4.569840 4.749204 2.272338 4.612322 4.645204 2.335343 5.371828 0.000000 5.842266 4.853826 3.287698 5.361795 5.114202 6.664264 6.294268 4.544865 2.314683 4.071006 4.199367 7.467492 2.297977 0.000000 4.126080 3.444886 2.991719 4.869389 3.914167 5.090209 4.205294 4.145719 4.047359 2.308219 2.629079 6.274453 2.338526 2.380932 0.000000 1.820284 4.891888 5.001976 5.914214 2.369990 2.667898 2.695331 3.096445 8.498232 6.512803 2.803473 1.319814 4.419360 6.373236 5.070796 0.000000 2.816869 4.051692 4.077890 4.703259 1.355178 3.958540 3.312242 3.610760 8.002519 6.276122 3.276985 2.413094 4.435328 6.053957 4.941433 1.403699 0.000000 4.086748 4.950139 4.847474 5.086146 2.441715 5.046314 4.584120 4.504039 8.904646 7.518561 4.615881 2.785951 5.500149 7.041466 6.198369 2.383131 1.397477 0.000000 4.432800 2.388257 2.380751 2.338501 1.425931 5.822089 4.426485 4.932344 6.777334 5.360261 4.195246 4.792700 4.646665 5.351744 4.493597 3.667328 2.381473 2.825146 0.000000 4.511930 6.269169 6.164082 6.469863 3.674884 5.123545 5.171540 4.862194 10.060467 8.674890 5.317830 2.385180 6.313007 8.081337 7.250613 2.696595 2.398884 1.388372 4.211347 0.000000 2.694775 4.860743 4.031794 5.928160 3.326552 3.266275 3.774384 1.226581 5.932335 5.093220 1.379707 4.082157 1.380392 3.632470 2.926320 3.217285 3.548649 4.681346 4.425237 5.323934 0.000000 3.910816 6.767069 6.737312 7.334993 4.101951 4.167346 4.738086 4.446908 10.370938 8.753597 4.966929 1.335756 6.228505 8.240101 7.250823 2.279149 2.751597 2.403450 5.001118 1.392082 5.043010 0.000000 5.005467 1.349442 1.350719 1.351596 2.367125 6.431431 4.809302 5.442914 5.641978 4.251370 4.374085 5.974257 4.494250 4.573090 3.759120 4.728970 3.641682 4.307695 1.512620 5.685159 4.650188 6.368792 0.000000 4.538679 4.170302 2.969511 5.106448 4.142683 5.382594 4.988985 3.600898 3.494983 3.499424 2.890498 6.329464 1.394841 1.331344 1.330132 5.214089 5.039636 6.164957 4.658653 7.165305 2.519640 7.205615 4.057361 0.000000 6.662746 4.821183 3.506968 5.293570 5.759167 7.579387 6.860016 5.771660 1.341594 3.583444 5.062156 8.461603 3.510416 1.337772 2.705981 7.283213 6.865909 7.869706 5.802262 9.013407 4.758259 9.246294 4.719664 2.254818 0.000000 5.246111 3.405539 3.222231 4.781732 4.729686 6.264997 5.040525 5.471643 3.572234 1.339638 3.884458 7.439768 3.546501 2.731459 1.338165 6.186304 5.911962 7.123136 5.016737 8.275900 4.257315 8.381159 3.930533 2.269477 2.352768 0.000000 6.475147 4.177705 3.511095 5.018469 5.644825 7.475488 6.376596 6.233833 2.333646 2.345808 5.004288 8.515207 4.068848 2.405600 2.387949 7.265912 6.861128 7.960622 5.690147 9.159586 5.083761 9.373105 4.448561 2.674597 1.394078 1.388048 0.000000 8.520071 6.815989 5.052603 6.679671 7.434095 9.322674 8.957202 6.904064 1.446362 5.965298 6.888115 9.947865 4.813686 2.700705 4.925182 8.889346 8.398623 9.178191 7.312859 10.247637 6.186430 10.572015 6.364796 4.031478 2.401062 4.753612 3.666289 0.000000 4.526729 3.288079 4.396749 5.351964 4.660846 5.535664 3.711514 6.035352 5.953728 1.449298 3.840700 6.951742 4.829411 4.923152 2.679734 5.751934 5.704117 7.007049 5.196571 8.056626 4.875470 8.000562 4.401442 4.009141 4.746172 2.395256 3.669953 7.145453 0.000000 2.337832 3.527037 3.557812 5.203538 2.973547 3.372617 2.545327 3.179968 5.755611 3.354913 1.035481 4.648777 2.464058 3.786362 1.796462 3.490745 3.688145 5.059023 4.038760 5.940612 2.061766 5.738931 3.882689 2.467815 4.422856 2.939634 4.153785 6.470575 2.860810 0.000000 4.974813 4.851600 4.672821 4.547429 2.738413 6.040481 5.334109 5.235538 8.853858 7.713155 5.310913 3.867094 5.929734 7.185101 6.517297 3.381238 2.163334 1.081276 2.538701 2.145226 5.317897 3.385461 4.030527 6.451563 7.916157 7.308577 8.020233 9.112009 7.337579 5.612884 0.000000 4.899983 2.690297 3.291919 2.545885 2.085691 6.290030 4.669988 5.813530 7.700891 5.910414 4.958034 5.045019 5.680553 6.381167 5.354583 4.028263 2.737279 2.902125 1.092219 4.225453 5.351220 5.117036 2.128566 5.664070 6.739329 5.772625 6.492828 8.300821 5.612030 4.788295 2.464378 0.000000 5.029508 3.286159 2.575682 2.610403 2.093678 6.322065 5.271210 4.931809 6.782298 6.104745 4.686470 5.020554 4.720047 5.384676 4.990180 4.034324 2.692900 2.752683 1.091723 4.087654 4.601145 5.033554 2.111976 4.868866 5.935956 5.569596 6.060852 7.115726 6.089071 4.659172 2.236094 1.795238 0.000000 5.592411 7.065866 6.905283 7.013479 4.577290 6.156035 6.219320 5.778691 10.838105 9.637456 6.375137 3.356788 7.230549 8.925167 8.228434 3.778762 3.385838 2.147437 4.882483 1.082713 6.304320 2.150754 6.386567 8.086776 9.853273 9.223064 10.045812 10.957082 9.057305 6.985543 2.474862 4.784844 4.613266 0.000000 4.704604 7.840917 7.801268 8.398847 5.182899 4.680123 5.559293 5.137908 11.343415 9.756315 5.838160 2.064006 7.090804 9.174503 8.220946 3.244686 3.834074 3.394301 6.070119 2.162607 5.868558 1.082929 7.449585 8.143257 10.225408 9.384078 10.385209 11.489542 8.959930 6.668752 4.294018 6.148576 6.060154 2.499017 0.000000 4.694633 5.549371 3.996195 6.108424 4.511043 5.224002 5.656175 2.425734 4.621876 5.505537 3.224919 5.795412 1.013535 2.408241 3.225460 4.972791 4.942500 5.832927 5.153302 6.567868 2.014115 6.524624 5.063769 2.046327 3.740179 4.313623 4.584396 4.510816 5.803480 3.465928 6.209283 6.222524 5.019005 7.402782 7.327285 0.000000 7.390567 4.634695 4.209991 5.363012 6.465064 8.417871 7.149709 7.305248 2.595100 2.620423 5.988122 9.467980 5.148242 3.382890 3.370522 8.195344 7.734463 8.807421 6.375539 10.050019 6.146145 10.313194 5.010298 3.754213 2.170876 2.166842 1.079696 4.038610 4.064446 5.083262 8.798773 7.083340 6.777114 10.917546 11.341311 5.643414 0.000000 8.402128 7.311714 5.568058 7.389605 7.676368 9.050769 8.951000 6.596401 2.096007 6.218886 6.741100 9.862620 4.578147 2.698211 4.960210 8.875030 8.543839 9.377854 7.743887 10.354762 5.949960 10.548909 6.908425 3.963619 2.722950 4.964727 4.028414 1.090524 7.307354 6.417587 9.424875 8.776998 7.561356 11.098942 11.414912 4.182160 4.523736 0.000000 8.249387 6.509629 4.553351 6.126890 6.906534 9.104480 8.757492 6.501910 2.095651 6.209322 6.681440 9.429412 4.562512 2.697540 4.966659 8.402625 7.812685 8.468238 6.691739 9.526937 5.884965 9.941270 5.863174 3.960857 2.720705 4.960890 4.020956 1.090592 7.297185 6.349994 8.336537 7.685839 6.364379 10.171245 10.852830 4.161644 4.509891 1.789129 0.000000 9.582635 7.607717 5.892540 7.322855 8.402435 10.401141 9.972688 7.984408 2.020056 6.697055 7.953521 11.008143 5.901147 3.757667 5.895839 9.939448 9.398448 10.137211 8.179324 11.230029 7.273266 11.604242 7.160666 5.082332 3.253568 5.572315 4.352750 1.087943 7.962798 7.498297 10.007454 9.129336 7.957213 11.906638 12.526740 5.585156 4.490041 1.786703 1.787001 0.000000 4.191408 4.140300 4.982190 6.200915 4.989688 4.964329 3.516994 5.683035 6.201875 2.097089 3.492542 6.775173 4.612751 4.966813 2.683859 5.668839 5.872084 7.240696 5.759058 8.166849 4.559333 7.932374 5.127886 3.952069 4.954791 2.721005 4.026746 7.307420 1.090720 2.622712 7.707316 6.250885 6.604361 9.211451 8.828130 5.595385 4.536966 7.306590 7.516389 8.171935 0.000000 3.838459 2.462877 3.785403 4.615100 3.660210 5.024849 2.972672 5.518170 6.180799 2.097883 3.328827 6.086137 4.546338 4.929539 2.664182 4.854791 4.705873 5.977739 4.211816 7.047902 4.421124 7.063063 3.579396 3.907877 4.930108 2.706987 4.011588 7.277677 1.089593 2.409887 6.294969 4.576562 5.156799 8.030323 8.046953 5.527689 4.528028 7.488979 7.266004 8.146115 1.789678 0.000000 5.308335 3.776749 5.199884 5.823963 5.429835 6.283423 4.277949 7.068153 6.699124 2.022386 4.831031 7.692287 5.916398 5.902707 3.738133 6.523200 6.459776 7.717598 5.861877 8.764508 5.930206 8.722014 5.031026 5.063931 5.578394 3.249634 4.367909 7.972639 1.087710 3.888853 8.010655 6.117080 6.819277 9.743863 9.667561 6.888164 4.532274 8.186169 8.168625 8.719058 1.786620 1.785830 0.000000 C14H14F3N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3369,-1.5097,.8092;-.6824,2.071,1.7038;-1.3633,1.802,-.3422;-1.0672,3.8074,.4468;1.3906,1.2661,.0992;3.0169,-2.7865,.6082;2.1426,-1.0243,2.1812;1.3456,-1.9163,-2.0017;-5.226,-.1177,-1.279;-2.6772,-.423,2.6308;.7765,-1.6032,.1985;4.3937,-.6118,-.593;-.8283,-1.4917,-1.4945;-3.0263,-.8274,-1.405;-1.7536,-1.011,.5988;3.1989,-.2416,-.1718;2.641,1.0314,-.3676;3.4295,1.9616,-1.0503;.8651,2.5842,-.0415;4.6883,1.5776,-1.4923;.4944,-1.684,-1.1497;5.1372,.2823,-1.2503;-.5656,2.5523,.4485;-1.9163,-1.0911,-.719;-4.0651,-.4093,-.673;-2.7999,-.5661,1.3044;-4.0132,-.2468,.7106;-5.3187,-.26,-2.7153;-1.403,-.7443,3.242;.0113,-1.27,.8115;3.0734,2.9659,-1.2341;1.4244,3.2985,.5667;.8432,2.9035,-1.0853;5.3171,2.2813,-2.0231;6.1131,-.0467,-1.5852;-1.0013,-1.5474,-2.4915;-4.8592,.1076,1.2802;-5.1434,-1.2948,-3.0113;-4.6076,.4002,-3.2132;-6.3379,.0329,-2.9587;-1.164,-1.7984,3.0958;-.6118,-.1163,2.8334;-1.5411,-.5337,4.3002; 0.2503405 0.1145413 0.1067507 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= 730 RedAO= T EigKep= 1.20D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 745 745 745 745 745 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.25985131467 -1965.25985131509 -0.000000000418 -1965.25985132 2 1.959099977031e+03 -1.135519751341e+04 4.065077947435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13361 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.92D-14 1.00D-09 XBig12= 2.91D+02 6.67D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.92D-14 1.00D-09 XBig12= 5.17D+01 1.50D+00. 129 vectors produced by pass 2 Test12= 6.92D-14 1.00D-09 XBig12= 4.41D-01 7.17D-02. 129 vectors produced by pass 3 Test12= 6.92D-14 1.00D-09 XBig12= 2.67D-03 4.63D-03. 129 vectors produced by pass 4 Test12= 6.92D-14 1.00D-09 XBig12= 9.76D-06 1.81D-04. 122 vectors produced by pass 5 Test12= 6.92D-14 1.00D-09 XBig12= 1.92D-08 7.57D-06. 67 vectors produced by pass 6 Test12= 6.92D-14 1.00D-09 XBig12= 3.03D-11 5.92D-07. 5 vectors produced by pass 7 Test12= 6.92D-14 1.00D-09 XBig12= 4.88D-14 3.07D-08. 1 vectors produced by pass 8 Test12= 6.92D-14 1.00D-09 XBig12= 6.43D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 840 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.666 -33.662 294.284 -21.557 -8.445 343.333 421.826 -41.002 316.147 -28.915 -6.006 366.521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143294.700S 2023-11-14T16:16:38.000 -89.09908 -24.72872 -24.72751 -24.72621 -19.19605 -19.17777 -19.17604 -19.14771 -19.14697 -19.12524 -14.37619 -14.37296 -14.34785 -14.33094 -14.32666 -10.44331 -10.34510 -10.30987 -10.29523 -10.29373 -10.28269 -10.26312 -10.26239 -10.22294 -10.21915 -10.21882 -10.20934 -10.20325 -10.18306 -8.16021 -6.12344 -6.12252 -6.12095 -1.33426 -1.24677 -1.24543 -1.15330 -1.11442 -1.10236 -1.09595 -1.09125 -1.03926 -1.02520 -0.98336 -0.96106 -0.93593 -0.90784 -0.84030 -0.81944 -0.80860 -0.78347 -0.74565 -0.73060 -0.70602 -0.70152 -0.69532 -0.67034 -0.65506 -0.63798 -0.62291 -0.61723 -0.61469 -0.58905 -0.58135 -0.57605 -0.56953 -0.55633 -0.54099 -0.53264 -0.52498 -0.51703 -0.51142 -0.50578 -0.50081 -0.49178 -0.48833 -0.48756 -0.48578 -0.48165 -0.47603 -0.47411 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17.54914 23.55601 23.66389 23.75547 23.84630 23.87142 23.90074 23.90880 23.92123 23.93478 23.94044 23.98190 24.03029 24.10544 24.12485 35.55008 35.60457 35.64855 35.69622 35.73330 49.87355 49.92310 49.94686 49.96142 49.97716 50.02402 66.76624 66.77497 66.82416 189.30867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.815125 -0.063343 -0.033334 -0.112909 -0.069677 -0.123903 -0.355670 -0.343008 -0.219193 -0.208589 -0.499759 0.072473 -0.387295 -0.158214 -0.211307 -2.077656 1.706518 -0.077016 -0.168410 -0.632709 0.242572 0.005017 0.195859 -0.124696 0.262846 0.266187 -0.417870 -0.262256 -0.272011 0.460360 0.208990 0.248402 0.254810 0.192446 0.183860 0.404959 0.177886 0.182941 0.182504 0.187761 0.192000 0.187020 0.188286 -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 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C 0.815125 -0.063343 -0.033334 -0.112909 -0.069677 -0.123903 -0.355670 -0.343008 -0.219193 -0.208589 -0.039399 0.072473 0.017664 -0.158214 -0.211307 -2.077656 1.706518 0.131974 0.334802 -0.440262 0.242572 0.188877 0.195859 -0.124696 0.262846 0.266187 -0.239984 0.290951 0.295295 -0.00000 -1.45670919e+00 4.55615948e+00 -1.91460617e+00 4.19665806e+02 -3.36622802e+01 2.94283697e+02 -2.15571103e+01 -8.44467425e+00 3.43332897e+02 -7.2036 -0.0016 -0.0004 0.0014 3.8428 9.8087 21.4102 26.9361 44.1065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7299 26.6880 43.9970 45.0399 51.0136 62.0732 70.3932 76.6959 95.8748 106.0956 115.4411 124.4887 142.7710 155.2886 160.0576 168.3317 194.6087 201.4755 212.3061 222.9517 225.8042 235.5182 254.4979 259.3697 279.7209 290.5006 321.1881 334.1543 344.0334 365.5178 368.2481 391.3967 426.5890 449.9638 495.7833 508.1816 517.8677 532.7656 542.1239 559.1269 569.5439 571.4051 582.9136 616.1751 627.7442 654.1531 667.9878 694.7362 698.4268 705.8121 718.2972 750.5967 751.8983 773.7108 785.4076 816.0135 825.0504 836.0140 862.1062 874.1226 918.2739 941.8734 961.4426 989.5528 1008.2447 1010.8560 1021.7960 1049.6246 1054.0142 1076.2686 1088.5772 1105.4099 1112.5939 1118.9389 1135.7842 1167.1991 1167.2900 1168.9307 1170.7082 1206.1904 1217.9921 1235.9021 1246.2049 1258.5728 1264.6379 1304.5410 1318.7549 1326.4103 1329.3246 1364.4563 1370.8499 1436.1865 1438.6083 1470.1480 1471.6117 1474.7492 1476.5097 1478.6339 1479.7647 1481.6258 1485.5192 1492.6547 1500.4006 1517.1722 1585.8474 1596.6468 1619.7082 1622.8796 1676.1214 3053.7977 3058.1196 3068.5482 3132.4337 3135.1122 3142.5049 3160.6053 3164.8150 3180.1142 3195.5731 3208.9542 3223.3648 3235.2152 3579.4126 9.1997 7.1548 8.7833 6.6749 8.8000 8.2375 8.1538 9.6244 3.7773 7.4336 6.4532 4.7316 3.2962 5.7157 7.2638 7.6531 1.4617 3.7075 7.0434 4.1332 6.0375 2.5949 7.8240 4.0256 1.7118 11.2127 6.6121 5.5734 8.2736 3.6926 5.3692 9.9594 8.9297 7.1665 5.9907 8.8568 7.0758 7.8652 13.2398 3.2033 1.3213 6.1656 8.0730 6.1199 5.8129 8.6638 1.2252 2.9661 4.8540 10.0111 8.4103 5.4248 6.4977 6.3014 3.1268 1.4282 2.7531 7.5636 6.2903 5.3768 7.0006 1.3865 2.2877 7.9327 1.3655 8.7967 7.1341 8.6787 9.0310 2.4206 3.4690 9.8816 3.2818 3.6600 2.7540 1.3791 1.3151 1.2643 2.2804 1.5672 1.5633 8.3036 2.8201 3.1159 2.9911 4.6865 1.2407 8.6613 2.6259 4.0563 2.3445 2.5546 2.1490 1.5935 1.5905 1.4510 1.0491 1.4078 1.0494 1.0850 1.5838 1.1977 1.7714 2.1041 9.7767 4.9380 6.8346 6.2403 6.3435 1.0293 1.0297 1.0568 1.1110 1.1090 1.1073 1.1068 1.1064 1.0823 1.0896 1.0949 1.0956 1.0950 1.0782 0.0023 0.0030 0.0100 0.0080 0.0135 0.0187 0.0238 0.0334 0.0205 0.0493 0.0507 0.0432 0.0396 0.0812 0.1096 0.1278 0.0326 0.0887 0.1871 0.1210 0.1814 0.0848 0.2986 0.1596 0.0789 0.5575 0.4019 0.3667 0.5770 0.2907 0.4290 0.8989 0.9574 0.8549 0.8676 1.3476 1.1181 1.3153 2.2926 0.5900 0.2525 1.1861 1.6162 1.3690 1.3496 2.1843 0.3221 0.8435 1.3951 2.9384 2.5566 1.8007 2.1644 2.2225 1.1364 0.5603 1.1042 3.1146 2.7545 2.4206 3.4780 0.7247 1.2459 4.5767 0.8178 5.2960 4.3885 5.6334 5.9113 1.6520 2.4220 7.1142 2.3935 2.6999 2.0932 1.1070 1.0557 1.0178 1.8415 1.3434 1.3664 7.4728 2.5805 2.9080 2.8185 4.6991 1.2713 8.9782 2.7339 4.4494 2.5959 3.1045 2.6205 2.0292 2.0295 1.8593 1.3475 1.8135 1.3539 1.4034 2.0592 1.5722 2.3495 2.8536 14.4865 7.4169 10.5641 9.6834 10.4999 5.6556 5.6737 5.8627 6.4231 6.4222 6.4426 6.5143 6.5294 6.4490 6.5559 6.6428 6.7070 6.7529 8.1391 4.3009 0.6752 0.5663 4.3258 0.6612 1.7941 0.8860 2.0474 5.2276 7.1479 3.0212 6.0189 2.3958 0.8119 2.2755 1.9018 0.4624 7.2985 7.2774 24.3754 7.7591 6.8335 11.0488 4.2220 0.1870 5.1728 0.5544 6.7617 5.2559 3.2452 1.8780 10.5025 0.7747 125.1040 49.3292 75.0407 24.2632 3.7511 223.8819 22.2116 250.6354 21.6379 24.7962 41.8125 15.6267 84.8196 61.7887 20.2524 32.6373 8.9747 4.0314 22.0671 43.8179 54.5036 3.3103 77.8584 125.9057 5.4792 76.6372 154.2376 8.5165 6.4635 181.2146 105.5765 3.6965 23.0195 100.0578 76.6939 392.1907 54.4876 227.2039 428.6378 200.8456 21.3311 224.7759 69.2071 70.0055 0.6342 802.8661 245.1319 55.0774 290.8283 389.8521 490.1819 510.6480 172.1507 75.5657 52.6571 69.1912 1265.8705 118.2637 52.7232 140.3777 272.6349 642.5649 155.1558 18.7384 51.6205 20.8795 17.8104 52.9097 79.9741 231.1069 408.4911 1212.2832 41.4220 28.7976 1119.5770 976.8538 43.8796 41.0987 20.4257 1.9019 27.7384 17.9471 23.9720 113.4910 1448.2995 1.2275 11.0064 1.0061 4.5713 200.2338 0.01 0.03 0.04 0.15 0.08 0.20 -0.07 0.05 0.27 0.06 0.06 0.20 -0.03 -0.00 0.01 0.04 0.04 0.11 -0.01 0.10 0.02 0.04 -0.13 0.06 0.06 0.00 -0.14 -0.05 0.03 -0.07 0.01 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oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/water/CONF #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 trifloxysulfuron_Na CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 759 A 730 A 730 1170 759 112 112 3365.8007878989 43 43 43 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 -0.0539587867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.768382 0.000000 5.097465 2.172981 0.000000 6.323828 2.177843 2.175290 0.000000 3.017392 2.742207 2.840097 3.552473 0.000000 1.460499 6.203247 6.414354 7.757958 4.396320 0.000000 1.468231 4.217770 5.162062 6.054484 3.185329 2.518690 0.000000 3.008137 5.808791 4.890641 6.676712 3.813639 3.219026 4.350553 0.000000 7.968297 5.859312 4.413936 5.973277 6.898796 8.867284 8.190861 6.851474 0.000000 5.444264 3.325551 3.938964 5.025771 5.080315 6.488452 4.877970 6.314501 4.677094 0.000000 1.678226 4.230148 4.057916 5.721550 2.936047 2.566630 2.476376 2.294104 6.357566 4.385967 0.000000 2.646291 6.183773 6.247643 7.101615 3.608932 2.840331 3.596295 3.602416 9.656756 7.773439 3.833267 0.000000 3.914732 4.789866 3.530222 5.648570 3.881875 4.569840 4.749204 2.272338 4.612322 4.645204 2.335343 5.371828 0.000000 5.842266 4.853826 3.287698 5.361795 5.114202 6.664264 6.294268 4.544865 2.314683 4.071006 4.199367 7.467492 2.297977 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3.266275 3.774384 1.226581 5.932335 5.093220 1.379707 4.082157 1.380392 3.632470 2.926320 3.217285 3.548649 4.681346 4.425237 5.323934 0.000000 3.910816 6.767069 6.737312 7.334993 4.101951 4.167346 4.738086 4.446908 10.370938 8.753597 4.966929 1.335756 6.228505 8.240101 7.250823 2.279149 2.751597 2.403450 5.001118 1.392082 5.043010 0.000000 5.005467 1.349442 1.350719 1.351596 2.367125 6.431431 4.809302 5.442914 5.641978 4.251370 4.374085 5.974257 4.494250 4.573090 3.759120 4.728970 3.641682 4.307695 1.512620 5.685159 4.650188 6.368792 0.000000 4.538679 4.170302 2.969511 5.106448 4.142683 5.382594 4.988985 3.600898 3.494983 3.499424 2.890498 6.329464 1.394841 1.331344 1.330132 5.214089 5.039636 6.164957 4.658653 7.165305 2.519640 7.205615 4.057361 0.000000 6.662746 4.821183 3.506968 5.293570 5.759167 7.579387 6.860016 5.771660 1.341594 3.583444 5.062156 8.461603 3.510416 1.337772 2.705981 7.283213 6.865909 7.869706 5.802262 9.013407 4.758259 9.246294 4.719664 2.254818 0.000000 5.246111 3.405539 3.222231 4.781732 4.729686 6.264997 5.040525 5.471643 3.572234 1.339638 3.884458 7.439768 3.546501 2.731459 1.338165 6.186304 5.911962 7.123136 5.016737 8.275900 4.257315 8.381159 3.930533 2.269477 2.352768 0.000000 6.475147 4.177705 3.511095 5.018469 5.644825 7.475488 6.376596 6.233833 2.333646 2.345808 5.004288 8.515207 4.068848 2.405600 2.387949 7.265912 6.861128 7.960622 5.690147 9.159586 5.083761 9.373105 4.448561 2.674597 1.394078 1.388048 0.000000 8.520071 6.815989 5.052603 6.679671 7.434095 9.322674 8.957202 6.904064 1.446362 5.965298 6.888115 9.947865 4.813686 2.700705 4.925182 8.889346 8.398623 9.178191 7.312859 10.247637 6.186430 10.572015 6.364796 4.031478 2.401062 4.753612 3.666289 0.000000 4.526729 3.288079 4.396749 5.351964 4.660846 5.535664 3.711514 6.035352 5.953728 1.449298 3.840700 6.951742 4.829411 4.923152 2.679734 5.751934 5.704117 7.007049 5.196571 8.056626 4.875470 8.000562 4.401442 4.009141 4.746172 2.395256 3.669953 7.145453 0.000000 2.337832 3.527037 3.557812 5.203538 2.973547 3.372617 2.545327 3.179968 5.755611 3.354913 1.035481 4.648777 2.464058 3.786362 1.796462 3.490745 3.688145 5.059023 4.038760 5.940612 2.061766 5.738931 3.882689 2.467815 4.422856 2.939634 4.153785 6.470575 2.860810 0.000000 4.974813 4.851600 4.672821 4.547429 2.738413 6.040481 5.334109 5.235538 8.853858 7.713155 5.310913 3.867094 5.929734 7.185101 6.517297 3.381238 2.163334 1.081276 2.538701 2.145226 5.317897 3.385461 4.030527 6.451563 7.916157 7.308577 8.020233 9.112009 7.337579 5.612884 0.000000 4.899983 2.690297 3.291919 2.545885 2.085691 6.290030 4.669988 5.813530 7.700891 5.910414 4.958034 5.045019 5.680553 6.381167 5.354583 4.028263 2.737279 2.902125 1.092219 4.225453 5.351220 5.117036 2.128566 5.664070 6.739329 5.772625 6.492828 8.300821 5.612030 4.788295 2.464378 0.000000 5.029508 3.286159 2.575682 2.610403 2.093678 6.322065 5.271210 4.931809 6.782298 6.104745 4.686470 5.020554 4.720047 5.384676 4.990180 4.034324 2.692900 2.752683 1.091723 4.087654 4.601145 5.033554 2.111976 4.868866 5.935956 5.569596 6.060852 7.115726 6.089071 4.659172 2.236094 1.795238 0.000000 5.592411 7.065866 6.905283 7.013479 4.577290 6.156035 6.219320 5.778691 10.838105 9.637456 6.375137 3.356788 7.230549 8.925167 8.228434 3.778762 3.385838 2.147437 4.882483 1.082713 6.304320 2.150754 6.386567 8.086776 9.853273 9.223064 10.045812 10.957082 9.057305 6.985543 2.474862 4.784844 4.613266 0.000000 4.704604 7.840917 7.801268 8.398847 5.182899 4.680123 5.559293 5.137908 11.343415 9.756315 5.838160 2.064006 7.090804 9.174503 8.220946 3.244686 3.834074 3.394301 6.070119 2.162607 5.868558 1.082929 7.449585 8.143257 10.225408 9.384078 10.385209 11.489542 8.959930 6.668752 4.294018 6.148576 6.060154 2.499017 0.000000 4.694633 5.549371 3.996195 6.108424 4.511043 5.224002 5.656175 2.425734 4.621876 5.505537 3.224919 5.795412 1.013535 2.408241 3.225460 4.972791 4.942500 5.832927 5.153302 6.567868 2.014115 6.524624 5.063769 2.046327 3.740179 4.313623 4.584396 4.510816 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5.977739 4.211816 7.047902 4.421124 7.063063 3.579396 3.907877 4.930108 2.706987 4.011588 7.277677 1.089593 2.409887 6.294969 4.576562 5.156799 8.030323 8.046953 5.527689 4.528028 7.488979 7.266004 8.146115 1.789678 0.000000 5.308335 3.776749 5.199884 5.823963 5.429835 6.283423 4.277949 7.068153 6.699124 2.022386 4.831031 7.692287 5.916398 5.902707 3.738133 6.523200 6.459776 7.717598 5.861877 8.764508 5.930206 8.722014 5.031026 5.063931 5.578394 3.249634 4.367909 7.972639 1.087710 3.888853 8.010655 6.117080 6.819277 9.743863 9.667561 6.888164 4.532274 8.186169 8.168625 8.719058 1.786620 1.785830 0.000000 C14H14F3N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3369,-1.5097,.8092;-.6824,2.071,1.7038;-1.3633,1.802,-.3422;-1.0672,3.8074,.4468;1.3906,1.2661,.0992;3.0169,-2.7865,.6082;2.1426,-1.0243,2.1812;1.3456,-1.9163,-2.0017;-5.226,-.1177,-1.279;-2.6772,-.423,2.6308;.7765,-1.6032,.1985;4.3937,-.6118,-.593;-.8283,-1.4917,-1.4945;-3.0263,-.8274,-1.405;-1.7536,-1.011,.5988;3.1989,-.2416,-.1718;2.641,1.0314,-.3676;3.4295,1.9616,-1.0503;.8651,2.5842,-.0415;4.6883,1.5776,-1.4923;.4944,-1.684,-1.1497;5.1372,.2823,-1.2503;-.5656,2.5523,.4485;-1.9163,-1.0911,-.719;-4.0651,-.4093,-.673;-2.7999,-.5661,1.3044;-4.0132,-.2468,.7106;-5.3187,-.26,-2.7153;-1.403,-.7443,3.242;.0113,-1.27,.8115;3.0734,2.9659,-1.2341;1.4244,3.2985,.5667;.8432,2.9035,-1.0853;5.3171,2.2813,-2.0231;6.1131,-.0467,-1.5852;-1.0013,-1.5474,-2.4915;-4.8592,.1076,1.2802;-5.1434,-1.2948,-3.0113;-4.6076,.4002,-3.2132;-6.3379,.0329,-2.9587;-1.164,-1.7984,3.0958;-.6118,-.1163,2.8334;-1.5411,-.5337,4.3002; 0.2503405 0.1145413 0.1067507 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= 730 RedAO= T EigKep= 1.20D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 745 745 745 745 745 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.25985131500 -1965.25985131504 -0.000000000037 -1965.25985132 2 1.959099977064e+03 -1.135519751351e+04 4.065077947509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 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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1.92163 1.93659 1.93799 1.94241 1.95527 1.95792 1.98989 1.99309 1.99814 2.01410 2.02607 2.03509 2.04097 2.05199 2.05359 2.06046 2.08269 2.08385 2.09424 2.10279 2.11035 2.11484 2.12176 2.13947 2.14625 2.15090 2.16246 2.16833 2.17916 2.20045 2.20429 2.22640 2.25182 2.25348 2.26763 2.29357 2.31042 2.32557 2.33324 2.34610 2.35334 2.37242 2.38661 2.41679 2.42344 2.43444 2.45105 2.46755 2.47335 2.48506 2.50069 2.51707 2.52580 2.53052 2.53334 2.53763 2.54335 2.54673 2.55264 2.57561 2.58092 2.60437 2.62518 2.65525 2.67006 2.67471 2.68897 2.69666 2.70926 2.71350 2.72867 2.74937 2.75553 2.75870 2.76673 2.77623 2.78675 2.78747 2.79449 2.80219 2.81272 2.82135 2.82613 2.83139 2.83548 2.84032 2.84735 2.85260 2.85586 2.86013 2.87136 2.87996 2.88909 2.89358 2.91721 2.92318 2.92878 2.94106 2.94893 2.95116 2.95616 2.96998 2.97633 2.99432 3.01194 3.01703 3.03026 3.03456 3.04823 3.05042 3.06782 3.07540 3.10159 3.11261 3.12543 3.13562 3.14024 3.16290 3.16754 3.20840 3.21906 3.22288 3.22874 3.23894 3.26691 3.30090 3.32904 3.34718 3.35139 3.37733 3.39045 3.40138 3.42414 3.46823 3.48550 3.51360 3.52299 3.54360 3.57078 3.59005 3.60015 3.61993 3.67407 3.69667 3.70436 3.71210 3.72422 3.72703 3.73805 3.74844 3.75782 3.77406 3.78610 3.78944 3.79616 3.79897 3.82329 3.88475 3.89321 3.90006 3.91824 3.94018 3.96127 3.96728 3.97219 3.98935 4.00152 4.01951 4.02257 4.03359 4.07566 4.07805 4.10210 4.16607 4.17133 4.18561 4.18929 4.21734 4.29179 4.38172 4.38697 4.44061 4.46717 4.61143 4.67151 4.69206 4.74912 4.94407 4.95283 4.96934 5.01314 5.02781 5.04042 5.04810 5.07404 5.08718 5.09888 5.13239 5.15452 5.19839 5.20713 5.26966 5.31026 5.31715 5.36206 5.40676 5.49105 5.76441 5.80536 5.82746 5.83051 6.32212 6.37706 6.38739 6.41392 6.41990 6.49611 6.51062 6.75240 6.78825 8.19483 17.37763 17.42488 17.54914 23.55601 23.66389 23.75547 23.84630 23.87142 23.90074 23.90880 23.92123 23.93478 23.94044 23.98190 24.03029 24.10544 24.12485 35.55008 35.60457 35.64855 35.69622 35.73330 49.87355 49.92310 49.94686 49.96142 49.97716 50.02402 66.76624 66.77497 66.82416 189.30867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.815125 -0.063343 -0.033334 -0.112909 -0.069677 -0.123903 -0.355670 -0.343008 -0.219193 -0.208589 -0.499759 0.072473 -0.387295 -0.158214 -0.211307 -2.077656 1.706518 -0.077016 -0.168410 -0.632709 0.242572 0.005017 0.195859 -0.124696 0.262846 0.266187 -0.417870 -0.262256 -0.272011 0.460360 0.208989 0.248402 0.254810 0.192446 0.183860 0.404959 0.177886 0.182941 0.182504 0.187761 0.192000 0.187020 0.188286 -0.00000 -3.7026 11.5806 -4.8664 13.0959 -163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439 5.0937 -6.2608 1.1671 46.1141 -2.1547 -9.0439 -15.0316 127.5192 0.3700 -19.4021 136.1419 -129.4391 -68.0787 28.2053 -10.8428 -24.5178 -8166.2844 -2775.9947 -2123.4215 427.7261 -16.1629 270.5586 -30.0174 118.5292 -12.0055 -2044.4474 -1644.9306 -825.3876 -58.0336 -32.6045 84.4970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2023-11-14T00:00:00.000 0 Wavefunction trifloxysulfuron_Na CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.2598513 RMSD=6.029e-10 Dipole=-1.8878617,-1.22406,-4.6350797 Quadrupole=34.6462556,-14.8311353,-19.8151203,2.6321664,4.5255916,-17.5416209 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.7678566304 0.7827183051 2.7069778501 0 -0.4361764501 -2.6046607677 -0.6326506131 0 -0.0355041715 -0.9804369439 -2.0194472127 0 -1.3652360512 -2.60028033 -2.6023783775 0 -1.8060685349 -0.3479548679 0.1092194121 0 -0.5583902814 1.7930585254 3.7406088921 0 -0.7107459422 -0.6344498383 3.0865518153 0 -0.1514031129 3.0194356208 0.7923056815 0 4.0159618149 -0.2024706058 -3.5889132157 0 2.7678887646 -2.5540398009 0.2565574621 0 0.4232286846 0.9257544819 1.5333934628 0 -3.124715183 1.9740101109 2.5369832356 0 1.3688551593 1.8261244473 -0.402827635 0 2.7028385143 0.8388213011 -1.9922987927 0 2.1058039428 -0.3607070849 -0.0241733924 0 -2.3512654372 1.1307540235 1.8792564154 0 -2.7115457189 0.475209315 0.6914726319 0 -3.9900407386 0.7406794709 0.1935600119 0 -2.210924956 -1.0635637565 -1.0558021643 0 -4.808328025 1.6245974903 0.8839738302 0 0.4982997467 1.9880067204 0.6561387831 0 -4.3425007633 2.2264183116 2.0496104207 0 -0.9997615991 -1.8113665346 -1.5675564223 0 2.0914366135 0.707228657 -0.8169906341 0 3.3699690701 -0.2414401014 -2.4137328634 0 2.7588507189 -1.4356983268 -0.4809115489 0 3.4309745102 -1.4346273744 -1.6953765787 0 3.9671376689 1.012272109 -4.3724810805 0 2.0517315288 -2.5525600527 1.5165501047 0 0.910024747 0.0569557842 1.2497752886 0 -4.3443749586 0.2689474088 -0.7125714369 0 -2.9929195752 -1.7889667683 -0.8208208286 0 -2.5374404956 -0.3918465817 -1.8520700251 0 -5.802877173 1.8453376369 0.5173501826 0 -4.9568372252 2.9218595674 2.607900507 0 1.3941012359 2.6188039068 -1.033918844 0 3.9620478623 -2.3002015745 -2.0620990977 0 4.4122420255 1.8423895331 -3.8229093198 0 2.9390859591 1.2504335842 -4.647762191 0 4.5536438214 0.7932734638 -5.2622390784 0 2.4801881372 -1.8172470135 2.1987588571 0 0.9933208932 -2.3491218867 1.3565705464 0 2.1855994726 -3.556227857 1.9138451551 Gaussian 16 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7679,.7827,2.707;-.4362,-2.6047,-.6327;-.0355,-.9804,-2.0194;-1.3652,-2.6003,-2.6024;-1.8061,-.348,.1092;-.5584,1.7931,3.7406;-.7107,-.6344,3.0866;-.1514,3.0194,.7923;4.016,-.2025,-3.5889;2.7679,-2.554,.2566;.4232,.9258,1.5334;-3.1247,1.974,2.537;1.3689,1.8261,-.4028;2.7028,.8388,-1.9923;2.1058,-.3607,-.0242;-2.3513,1.1308,1.8793;-2.7115,.4752,.6915;-3.99,.7407,.1936;-2.2109,-1.0636,-1.0558;-4.8083,1.6246,.884;.4983,1.988,.6561;-4.3425,2.2264,2.0496;-.9998,-1.8114,-1.5676;2.0914,.7072,-.817;3.37,-.2414,-2.4137;2.7589,-1.4357,-.4809;3.431,-1.4346,-1.6954;3.9671,1.0123,-4.3725;2.0517,-2.5526,1.5166;.91,.057,1.2498;-4.3444,.2689,-.7126;-2.9929,-1.789,-.8208;-2.5374,-.3918,-1.8521;-5.8029,1.8453,.5173;-4.9568,2.9219,2.6079;1.3941,2.6188,-1.0339;3.962,-2.3002,-2.0621;4.4122,1.8424,-3.8229;2.9391,1.2504,-4.6478;4.5536,.7933,-5.2622;2.4802,-1.8172,2.1988;.9933,-2.3491,1.3566;2.1856,-3.5562,1.9138; oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/water/CONF #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 trifloxysulfuron_Na CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 759 A 730 A 730 1170 759 112 112 3365.8007878989 43 43 43 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 -0.0539587867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.768382 0.000000 5.097465 2.172981 0.000000 6.323828 2.177843 2.175290 0.000000 3.017392 2.742207 2.840097 3.552473 0.000000 1.460499 6.203247 6.414354 7.757958 4.396320 0.000000 1.468231 4.217770 5.162062 6.054484 3.185329 2.518690 0.000000 3.008137 5.808791 4.890641 6.676712 3.813639 3.219026 4.350553 0.000000 7.968297 5.859312 4.413936 5.973277 6.898796 8.867284 8.190861 6.851474 0.000000 5.444264 3.325551 3.938964 5.025771 5.080315 6.488452 4.877970 6.314501 4.677094 0.000000 1.678226 4.230148 4.057916 5.721550 2.936047 2.566630 2.476376 2.294104 6.357566 4.385967 0.000000 2.646291 6.183773 6.247643 7.101615 3.608932 2.840331 3.596295 3.602416 9.656756 7.773439 3.833267 0.000000 3.914732 4.789866 3.530222 5.648570 3.881875 4.569840 4.749204 2.272338 4.612322 4.645204 2.335343 5.371828 0.000000 5.842266 4.853826 3.287698 5.361795 5.114202 6.664264 6.294268 4.544865 2.314683 4.071006 4.199367 7.467492 2.297977 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0.2503405 0.1145413 0.1067507 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= 730 RedAO= T EigKep= 1.20D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 745 745 745 745 745 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.25985131501 -1965.25985131543 -0.000000000427 -1965.25985132 2 1.959099977064e+03 -1.135519751351e+04 4.065077947509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245554413 LenY= 4244977573 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4825 276.59 0.0409 0.000 112 113 0.69985 -1965.09512093 2 Singlet-A 4.7568 260.65 0.1449 0.000 106 115 -0.14139 111 113 0.67081 3 Singlet-A 4.9028 252.89 0.0063 0.000 108 113 0.40477 109 113 0.51712 110 113 0.21438 4 Singlet-A 5.0292 246.53 0.2413 0.000 112 114 0.67861 112 116 0.10526 5 Singlet-A 5.2469 236.30 0.0914 0.000 110 114 0.25951 112 114 -0.14671 112 115 -0.25434 112 116 0.55672 6 Singlet-A 5.2893 234.40 0.0395 0.000 110 114 0.10608 112 115 0.65114 112 116 0.23303 7 Singlet-A 5.4332 228.20 0.0037 0.000 111 114 0.68988 8 Singlet-A 5.5109 224.98 0.0025 0.000 108 113 -0.26339 108 114 -0.34759 109 113 0.28339 109 114 0.38205 110 113 -0.19752 110 114 -0.10782 9 Singlet-A 5.6235 220.47 0.0155 0.000 106 113 0.19675 108 113 -0.10504 109 114 0.18351 110 113 0.53799 111 115 0.25016 10 Singlet-A 5.6796 218.30 0.0558 0.000 106 113 0.22145 107 113 -0.16789 108 114 0.10102 108 115 0.10621 109 113 0.10197 109 115 0.16766 110 113 -0.27869 111 115 0.50764 PT64698.300S 2023-11-14T17:03:53.000 -89.09908 -24.72872 -24.72751 -24.72621 -19.19605 -19.17777 -19.17604 -19.14771 -19.14697 -19.12524 -14.37619 -14.37296 -14.34785 -14.33094 -14.32666 -10.44331 -10.34510 -10.30987 -10.29523 -10.29373 -10.28269 -10.26312 -10.26239 -10.22294 -10.21915 -10.21882 -10.20934 -10.20325 -10.18306 -8.16021 -6.12344 -6.12252 -6.12095 -1.33426 -1.24677 -1.24543 -1.15330 -1.11442 -1.10236 -1.09595 -1.09125 -1.03926 -1.02520 -0.98336 -0.96106 -0.93593 -0.90784 -0.84030 -0.81944 -0.80860 -0.78347 -0.74565 -0.73060 -0.70602 -0.70152 -0.69532 -0.67034 -0.65506 -0.63798 -0.62291 -0.61723 -0.61469 -0.58905 -0.58135 -0.57605 -0.56953 -0.55633 -0.54099 -0.53264 -0.52498 -0.51703 -0.51142 -0.50578 -0.50081 -0.49178 -0.48833 -0.48756 -0.48578 -0.48165 -0.47603 -0.47411 -0.46571 -0.45270 -0.44968 -0.44417 -0.44091 -0.43807 -0.43254 -0.42846 -0.42674 -0.42137 -0.41249 -0.38854 -0.38321 -0.37543 -0.37402 -0.37354 -0.36787 -0.36525 -0.36166 -0.35257 -0.34478 -0.33987 -0.32356 -0.31371 -0.30859 -0.30546 -0.29678 -0.29416 -0.29140 -0.26695 -0.24937 -0.06842 -0.04517 -0.03953 -0.02683 -0.00110 0.00846 0.00928 0.01606 0.01750 0.01847 0.02613 0.02847 0.03373 0.03681 0.04159 0.04375 0.04507 0.05109 0.05139 0.05444 0.05584 0.06124 0.06308 0.06735 0.06806 0.07288 0.07588 0.08072 0.08318 0.08630 0.08948 0.09358 0.09853 0.09858 0.10330 0.10703 0.10992 0.11264 0.11565 0.11752 0.12347 0.12479 0.12621 0.13265 0.13367 0.13599 0.13711 0.14260 0.14424 0.14620 0.14725 0.14983 0.15354 0.15558 0.16159 0.16369 0.16523 0.16641 0.16887 0.17063 0.17582 0.17833 0.18136 0.18249 0.18720 0.18881 0.19125 0.19348 0.19703 0.19859 0.20186 0.20295 0.20568 0.20961 0.21232 0.21458 0.21651 0.22077 0.22363 0.22807 0.22857 0.23249 0.23334 0.23890 0.24042 0.24517 0.24629 0.24884 0.24989 0.25430 0.25632 0.25836 0.26023 0.26506 0.26702 0.27079 0.27147 0.27317 0.27714 0.27810 0.28400 0.28604 0.28831 0.29091 0.29276 0.29602 0.30187 0.30351 0.30581 0.30883 0.31073 0.31395 0.31454 0.31927 0.32022 0.32398 0.32558 0.32784 0.33210 0.33518 0.34135 0.34361 0.34461 0.34658 0.35145 0.35199 0.35520 0.35685 0.36080 0.36383 0.36828 0.37003 0.37476 0.37811 0.38337 0.38812 0.39062 0.39358 0.39632 0.40100 0.40562 0.40845 0.41164 0.41517 0.41536 0.42855 0.43188 0.43700 0.43933 0.44438 0.44779 0.44966 0.45320 0.45996 0.46338 0.47432 0.47513 0.48277 0.48523 0.49039 0.49726 0.50441 0.50617 0.50884 0.51799 0.52762 0.53031 0.53314 0.53517 0.53858 0.54904 0.54997 0.55810 0.56696 0.57766 0.58433 0.58905 0.59037 0.59891 0.60362 0.60768 0.61263 0.61924 0.63264 0.63321 0.63705 0.64574 0.64959 0.65625 0.66022 0.66513 0.66805 0.67390 0.67822 0.68867 0.69237 0.69870 0.70670 0.70973 0.71602 0.71665 0.72509 0.73217 0.73414 0.74212 0.74596 0.75051 0.75516 0.76159 0.76716 0.77094 0.77978 0.78746 0.79078 0.79483 0.79920 0.80857 0.81163 0.82857 0.84472 0.84568 0.85466 0.86046 0.87100 0.88790 0.89046 0.90347 0.90551 0.91079 0.91814 0.92582 0.93136 0.93569 0.94438 0.94598 0.95130 0.95741 0.96300 0.97033 0.97406 0.97979 0.98878 0.99914 1.00161 1.01409 1.01971 1.02322 1.02835 1.03043 1.03422 1.03795 1.04715 1.05323 1.05730 1.06425 1.07130 1.08116 1.08869 1.09058 1.09887 1.10579 1.11210 1.12164 1.12909 1.13384 1.14391 1.15155 1.15883 1.16281 1.17009 1.17306 1.18147 1.19681 1.20539 1.21106 1.22136 1.22896 1.23455 1.23771 1.24263 1.25016 1.26814 1.26986 1.27388 1.27744 1.28771 1.30398 1.30685 1.30919 1.32519 1.32725 1.33685 1.34680 1.35091 1.35520 1.35822 1.38559 1.39059 1.40022 1.41202 1.41737 1.41912 1.43004 1.43946 1.45079 1.45902 1.46952 1.48205 1.48659 1.49762 1.50697 1.51680 1.52238 1.52873 1.53135 1.54400 1.54563 1.55790 1.56264 1.56680 1.57820 1.58100 1.58310 1.59570 1.60342 1.61268 1.61358 1.61552 1.62875 1.63397 1.64782 1.65002 1.65795 1.66546 1.66601 1.67334 1.67728 1.68956 1.70127 1.70852 1.71296 1.71423 1.72273 1.72683 1.73380 1.73793 1.74796 1.75097 1.76439 1.76653 1.77938 1.79136 1.80616 1.80959 1.81853 1.82520 1.82859 1.83434 1.84278 1.87444 1.87928 1.88395 1.89634 1.90766 1.91451 1.92163 1.93659 1.93799 1.94241 1.95527 1.95792 1.98989 1.99309 1.99814 2.01410 2.02607 2.03509 2.04097 2.05199 2.05359 2.06046 2.08269 2.08385 2.09424 2.10279 2.11035 2.11484 2.12176 2.13947 2.14625 2.15090 2.16246 2.16833 2.17916 2.20045 2.20429 2.22640 2.25182 2.25348 2.26763 2.29357 2.31042 2.32557 2.33324 2.34610 2.35334 2.37242 2.38661 2.41679 2.42344 2.43444 2.45105 2.46755 2.47335 2.48506 2.50069 2.51707 2.52580 2.53052 2.53334 2.53763 2.54335 2.54673 2.55264 2.57561 2.58092 2.60437 2.62518 2.65525 2.67006 2.67471 2.68897 2.69666 2.70926 2.71350 2.72867 2.74937 2.75553 2.75870 2.76673 2.77623 2.78675 2.78747 2.79449 2.80219 2.81272 2.82135 2.82613 2.83139 2.83548 2.84032 2.84735 2.85260 2.85586 2.86013 2.87136 2.87996 2.88909 2.89358 2.91721 2.92318 2.92878 2.94106 2.94893 2.95116 2.95616 2.96998 2.97633 2.99432 3.01194 3.01703 3.03026 3.03456 3.04823 3.05042 3.06782 3.07540 3.10159 3.11261 3.12543 3.13562 3.14024 3.16290 3.16754 3.20840 3.21906 3.22288 3.22874 3.23894 3.26691 3.30090 3.32904 3.34718 3.35139 3.37733 3.39045 3.40138 3.42414 3.46823 3.48550 3.51360 3.52299 3.54360 3.57078 3.59005 3.60015 3.61993 3.67407 3.69667 3.70436 3.71210 3.72422 3.72703 3.73805 3.74844 3.75782 3.77406 3.78610 3.78944 3.79616 3.79897 3.82329 3.88475 3.89321 3.90006 3.91824 3.94018 3.96127 3.96728 3.97219 3.98935 4.00152 4.01951 4.02257 4.03359 4.07566 4.07805 4.10210 4.16607 4.17133 4.18561 4.18929 4.21734 4.29179 4.38172 4.38697 4.44061 4.46717 4.61143 4.67151 4.69206 4.74912 4.94407 4.95283 4.96934 5.01314 5.02781 5.04042 5.04810 5.07404 5.08718 5.09888 5.13239 5.15452 5.19839 5.20713 5.26966 5.31026 5.31715 5.36206 5.40676 5.49105 5.76441 5.80536 5.82746 5.83051 6.32212 6.37706 6.38739 6.41392 6.41990 6.49611 6.51062 6.75240 6.78825 8.19483 17.37763 17.42488 17.54914 23.55601 23.66389 23.75547 23.84630 23.87142 23.90074 23.90880 23.92123 23.93478 23.94044 23.98190 24.03029 24.10544 24.12485 35.55008 35.60457 35.64855 35.69622 35.73330 49.87355 49.92310 49.94686 49.96142 49.97716 50.02402 66.76624 66.77497 66.82416 189.30867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.815125 -0.063343 -0.033334 -0.112909 -0.069677 -0.123903 -0.355670 -0.343008 -0.219193 -0.208589 -0.499759 0.072473 -0.387295 -0.158214 -0.211307 -2.077656 1.706518 -0.077016 -0.168410 -0.632709 0.242572 0.005017 0.195859 -0.124696 0.262846 0.266187 -0.417870 -0.262256 -0.272011 0.460360 0.208989 0.248402 0.254810 0.192446 0.183860 0.404959 0.177886 0.182941 0.182504 0.187761 0.192000 0.187020 0.188286 -0.00000 -3.7026 11.5806 -4.8664 13.0959 -163.6915 -175.0459 -167.6180 46.1141 -2.1547 -9.0439 5.0937 -6.2608 1.1671 46.1141 -2.1547 -9.0439 -15.0316 127.5192 0.3700 -19.4021 136.1419 -129.4391 -68.0787 28.2053 -10.8428 -24.5178 -8166.2844 -2775.9947 -2123.4215 427.7261 -16.1629 270.5586 -30.0174 118.5292 -12.0055 -2044.4474 -1644.9306 -825.3876 -58.0336 -32.6045 84.4970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2023-11-14T00:00:00.000 0 Electronic spectrum trifloxysulfuron_Na CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.2598513 RMSD=6.562e-10 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.7678566304 0.7827183051 2.7069778501 0 -0.4361764501 -2.6046607677 -0.6326506131 0 -0.0355041715 -0.9804369439 -2.0194472127 0 -1.3652360512 -2.60028033 -2.6023783775 0 -1.8060685349 -0.3479548679 0.1092194121 0 -0.5583902814 1.7930585254 3.7406088921 0 -0.7107459422 -0.6344498383 3.0865518153 0 -0.1514031129 3.0194356208 0.7923056815 0 4.0159618149 -0.2024706058 -3.5889132157 0 2.7678887646 -2.5540398009 0.2565574621 0 0.4232286846 0.9257544819 1.5333934628 0 -3.124715183 1.9740101109 2.5369832356 0 1.3688551593 1.8261244473 -0.402827635 0 2.7028385143 0.8388213011 -1.9922987927 0 2.1058039428 -0.3607070849 -0.0241733924 0 -2.3512654372 1.1307540235 1.8792564154 0 -2.7115457189 0.475209315 0.6914726319 0 -3.9900407386 0.7406794709 0.1935600119 0 -2.210924956 -1.0635637565 -1.0558021643 0 -4.808328025 1.6245974903 0.8839738302 0 0.4982997467 1.9880067204 0.6561387831 0 -4.3425007633 2.2264183116 2.0496104207 0 -0.9997615991 -1.8113665346 -1.5675564223 0 2.0914366135 0.707228657 -0.8169906341 0 3.3699690701 -0.2414401014 -2.4137328634 0 2.7588507189 -1.4356983268 -0.4809115489 0 3.4309745102 -1.4346273744 -1.6953765787 0 3.9671376689 1.012272109 -4.3724810805 0 2.0517315288 -2.5525600527 1.5165501047 0 0.910024747 0.0569557842 1.2497752886 0 -4.3443749586 0.2689474088 -0.7125714369 0 -2.9929195752 -1.7889667683 -0.8208208286 0 -2.5374404956 -0.3918465817 -1.8520700251 0 -5.802877173 1.8453376369 0.5173501826 0 -4.9568372252 2.9218595674 2.607900507 0 1.3941012359 2.6188039068 -1.033918844 0 3.9620478623 -2.3002015745 -2.0620990977 0 4.4122420255 1.8423895331 -3.8229093198 0 2.9390859591 1.2504335842 -4.647762191 0 4.5536438214 0.7932734638 -5.2622390784 0 2.4801881372 -1.8172470135 2.1987588571 0 0.9933208932 -2.3491218867 1.3565705464 0 2.1855994726 -3.556227857 1.9138451551 Gaussian 16 14-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C14H14F3N5O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.2399095999998 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oldchk=/home/apulgar/almacen/pesticidas/trifloxysulfuron_Na/gaussian/water/CONF #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 trifloxysulfuron_Na CONF44 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1439 A 1265 A 1265 1850 1439 112 112 3365.8007878989 43 43 43 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 -0.0539587867 PCM SMD-Coulomb. 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;11;12;13;14;15;5;6;7;8;9;10;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3369,-1.5097,.8092;-.6824,2.071,1.7038;-1.3633,1.802,-.3422;-1.0672,3.8074,.4468;1.3906,1.2661,.0992;3.0169,-2.7865,.6082;2.1426,-1.0243,2.1812;1.3456,-1.9163,-2.0017;-5.226,-.1177,-1.279;-2.6772,-.423,2.6308;.7765,-1.6032,.1985;4.3937,-.6118,-.593;-.8283,-1.4917,-1.4945;-3.0263,-.8274,-1.405;-1.7536,-1.011,.5988;3.1989,-.2416,-.1718;2.641,1.0314,-.3676;3.4295,1.9616,-1.0503;.8651,2.5842,-.0415;4.6883,1.5776,-1.4923;.4944,-1.684,-1.1497;5.1372,.2823,-1.2503;-.5656,2.5523,.4485;-1.9163,-1.0911,-.719;-4.0651,-.4093,-.673;-2.7999,-.5661,1.3044;-4.0132,-.2468,.7106;-5.3187,-.26,-2.7153;-1.403,-.7443,3.242;.0113,-1.27,.8115;3.0734,2.9659,-1.2341;1.4244,3.2985,.5667;.8432,2.9035,-1.0853;5.3171,2.2813,-2.0231;6.1131,-.0467,-1.5852;-1.0013,-1.5474,-2.4915;-4.8592,.1076,1.2802;-5.1434,-1.2948,-3.0113;-4.6076,.4002,-3.2132;-6.3379,.0329,-2.9587;-1.164,-1.7984,3.0958;-.6118,-.1163,2.8334;-1.5411,-.5337,4.3002; 0.2503405 0.1145413 0.1067507 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= 1265 RedAO= T EigKep= 1.52D-06 NBF= 1265 NBsUse= 1263 1.00D-06 EigRej= 9.29D-07 NBFU= 1263 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= 1395 1395 1395 1395 1395 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1965.26425928943 -1965.34057803370 -0.076318744264 -1965.41343092609 -0.072852892396 -1965.41869937990 -0.005268453802 -1965.41896174386 -0.000262363963 -1965.41898108394 -0.000019340080 -1965.41898323182 -0.000002147883 -1965.41898340365 -0.000000171833 -1965.41898343077 -0.000000027117 -1965.41898343246 -0.000000001691 -1965.41898343258 -0.000000000118 -1965.41898343244 0.000000000139 -1965.41898343 12 1.958445628626e+03 -1.135580870627e+04 4.066184356583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242544097 LenY= 4240471937 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. PT59053.300S 2023-11-14T17:45:39.000 -89.07808 -24.72632 -24.72521 -24.72388 -19.19404 -19.17679 -19.17511 -19.14471 -19.14446 -19.12298 -14.37376 -14.36936 -14.34464 -14.32787 -14.32388 -10.43757 -10.34051 -10.30610 -10.29159 -10.29031 -10.27846 -10.25908 -10.25736 -10.21968 -10.21698 -10.21669 -10.20628 -10.20053 -10.18003 -8.13316 -6.09729 -6.09520 -6.09494 -1.32817 -1.24201 -1.24078 -1.13836 -1.10950 -1.09847 -1.09226 -1.08597 -1.02790 -1.02082 -0.97827 -0.95594 -0.93122 -0.90348 -0.83618 -0.81515 -0.80518 -0.77875 -0.74265 -0.72453 -0.70291 -0.69769 -0.69136 -0.66517 -0.65120 -0.63419 -0.61856 -0.61353 -0.61076 -0.58549 -0.57721 -0.57238 -0.56585 -0.55198 -0.53625 -0.52840 -0.52135 -0.51329 -0.50866 -0.50409 -0.49781 -0.48779 -0.48615 -0.48437 -0.48208 -0.47955 -0.47480 -0.47206 -0.46280 -0.45098 -0.44800 -0.44189 -0.43946 -0.43667 -0.43064 -0.42652 -0.42451 -0.41954 -0.40977 -0.38652 -0.38106 -0.37415 -0.37274 -0.37179 -0.36672 -0.36437 -0.36045 -0.35076 -0.34373 -0.33776 -0.32200 -0.31193 -0.30700 -0.30448 -0.29472 -0.29177 -0.28999 -0.26491 -0.24818 -0.06755 -0.04365 -0.03808 -0.02526 -0.00174 0.00843 0.01007 0.01596 0.01664 0.01968 0.02585 0.02768 0.03302 0.03581 0.04208 0.04382 0.04613 0.05037 0.05179 0.05376 0.05671 0.06048 0.06250 0.06756 0.06839 0.07219 0.07487 0.07993 0.08265 0.08582 0.08836 0.09215 0.09667 0.09758 0.10303 0.10628 0.10901 0.11120 0.11403 0.11635 0.12115 0.12342 0.12517 0.13134 0.13332 0.13503 0.13527 0.14071 0.14207 0.14384 0.14576 0.14731 0.15081 0.15373 0.15877 0.16132 0.16245 0.16279 0.16709 0.16955 0.17369 0.17660 0.18002 0.18259 0.18321 0.18712 0.18883 0.18916 0.19476 0.19651 0.19869 0.19953 0.20237 0.20584 0.20747 0.21043 0.21224 0.21655 0.21859 0.22322 0.22520 0.22734 0.22945 0.23238 0.23480 0.23841 0.23936 0.24063 0.24391 0.24670 0.24780 0.25185 0.25477 0.25870 0.26043 0.26311 0.26629 0.26873 0.26992 0.27326 0.27762 0.28087 0.28198 0.28546 0.28682 0.29078 0.29300 0.29490 0.29564 0.29884 0.30367 0.30581 0.30779 0.31064 0.31224 0.31464 0.31555 0.32005 0.32273 0.32434 0.32658 0.32699 0.32975 0.33336 0.33521 0.33812 0.34041 0.34413 0.34682 0.35082 0.35384 0.35527 0.35888 0.35946 0.36597 0.36730 0.37037 0.37626 0.37738 0.38000 0.38359 0.38430 0.38627 0.39133 0.39300 0.39734 0.39828 0.40528 0.40850 0.41091 0.41513 0.41691 0.41948 0.42092 0.42543 0.43019 0.43352 0.43495 0.43877 0.44314 0.44559 0.45022 0.45803 0.46043 0.46103 0.46474 0.46861 0.46910 0.47618 0.47881 0.48042 0.48679 0.48752 0.49146 0.49667 0.50047 0.50361 0.50618 0.50982 0.51452 0.51749 0.51908 0.52096 0.52974 0.53126 0.53735 0.54057 0.54142 0.54794 0.55729 0.56426 0.56697 0.56772 0.57297 0.57422 0.57757 0.57911 0.58246 0.58481 0.58922 0.59514 0.59945 0.60109 0.60464 0.61112 0.61204 0.61586 0.62295 0.62519 0.62619 0.62981 0.63409 0.63730 0.64140 0.64640 0.64905 0.65145 0.65822 0.66016 0.66505 0.66794 0.67373 0.67623 0.67853 0.68148 0.68402 0.68885 0.69225 0.69434 0.69662 0.70371 0.70675 0.71238 0.71578 0.71995 0.72482 0.72763 0.73086 0.73843 0.74045 0.74184 0.74366 0.74846 0.75794 0.75935 0.76034 0.76392 0.77059 0.77623 0.78314 0.78752 0.79102 0.79356 0.79843 0.80055 0.80494 0.80764 0.80934 0.81419 0.81611 0.82376 0.82987 0.83342 0.84017 0.84189 0.84692 0.85251 0.85849 0.86378 0.86523 0.87287 0.87617 0.87868 0.88138 0.88258 0.88968 0.89115 0.89736 0.90395 0.91032 0.91293 0.91658 0.92313 0.92586 0.92926 0.93676 0.94205 0.94356 0.95179 0.95515 0.96250 0.96683 0.96747 0.97023 0.97808 0.98052 0.98592 0.99081 0.99173 0.99366 0.99993 1.00871 1.01554 1.01644 1.02317 1.02437 1.02675 1.03737 1.04163 1.04842 1.04928 1.05104 1.06053 1.06422 1.06560 1.07635 1.08018 1.08097 1.08790 1.09314 1.09405 1.10174 1.10298 1.11018 1.11195 1.11533 1.12069 1.12337 1.13167 1.13309 1.13451 1.14385 1.14495 1.14906 1.15601 1.15847 1.16040 1.16543 1.17578 1.17868 1.18286 1.18806 1.18902 1.19106 1.19294 1.20325 1.20910 1.21024 1.21365 1.21742 1.21848 1.22324 1.22851 1.23097 1.23538 1.23657 1.23949 1.24456 1.24646 1.24850 1.25131 1.25367 1.26398 1.26533 1.26719 1.27422 1.27951 1.28449 1.28571 1.28706 1.29006 1.29659 1.30010 1.30384 1.31017 1.31354 1.31784 1.32449 1.32972 1.33508 1.34263 1.34347 1.35041 1.35316 1.35468 1.35603 1.36114 1.36863 1.37214 1.37725 1.38183 1.38332 1.39347 1.39532 1.39933 1.40330 1.40688 1.41239 1.41712 1.42268 1.42486 1.42794 1.43197 1.43675 1.43969 1.44610 1.45257 1.46037 1.46196 1.46679 1.47115 1.47603 1.48089 1.48814 1.49201 1.49458 1.49958 1.50296 1.50575 1.51258 1.51777 1.52455 1.52789 1.53255 1.53454 1.54399 1.55319 1.55736 1.55973 1.56286 1.56965 1.57868 1.58526 1.59371 1.59655 1.59999 1.61196 1.61955 1.62321 1.62851 1.63240 1.64009 1.64887 1.65447 1.66467 1.66689 1.67059 1.67725 1.68061 1.69074 1.69716 1.69830 1.70658 1.71164 1.71551 1.71977 1.72666 1.73243 1.73991 1.74388 1.75901 1.76214 1.77094 1.77576 1.78357 1.79686 1.80416 1.81265 1.81369 1.81670 1.82567 1.83300 1.84081 1.84522 1.86264 1.86992 1.87524 1.87789 1.88512 1.88821 1.89673 1.90714 1.92195 1.92900 1.93132 1.93835 1.94652 1.95105 1.95903 1.97064 1.98048 1.98272 1.98497 1.99839 2.00365 2.00786 2.01169 2.01779 2.02303 2.02499 2.02984 2.03460 2.03932 2.05990 2.06705 2.07117 2.07603 2.08158 2.08722 2.09125 2.09446 2.09927 2.11170 2.12434 2.12832 2.13493 2.13602 2.14759 2.15615 2.15708 2.17475 2.18114 2.18943 2.19175 2.20118 2.20274 2.20585 2.21278 2.22457 2.23091 2.23754 2.24967 2.25392 2.26394 2.27437 2.28185 2.28833 2.30785 2.31323 2.31924 2.33313 2.33431 2.36776 2.37178 2.38550 2.38685 2.40253 2.41505 2.42500 2.43416 2.44391 2.45758 2.45851 2.46091 2.47634 2.48582 2.48943 2.50279 2.51411 2.52573 2.53130 2.54342 2.55226 2.56701 2.58146 2.59919 2.61040 2.62968 2.63325 2.63834 2.64275 2.64974 2.66630 2.67354 2.68139 2.69393 2.71171 2.72612 2.73989 2.74044 2.75780 2.77048 2.77320 2.78446 2.79208 2.79848 2.80277 2.80774 2.81057 2.82136 2.83010 2.84318 2.85018 2.86437 2.87185 2.88089 2.88690 2.89429 2.90721 2.91050 2.91209 2.92095 2.92575 2.93276 2.93536 2.94332 2.94589 2.95609 2.96095 2.96944 2.97860 2.98786 2.99199 2.99501 3.00064 3.00687 3.01589 3.02159 3.03188 3.03620 3.04334 3.04689 3.05631 3.06403 3.06752 3.07084 3.07510 3.08892 3.09543 3.10059 3.10888 3.11364 3.12194 3.12600 3.13025 3.14196 3.15561 3.17588 3.18975 3.20064 3.20168 3.22687 3.23248 3.23858 3.24416 3.25241 3.25713 3.26347 3.27004 3.27980 3.28713 3.29171 3.29881 3.30739 3.31287 3.32243 3.33243 3.33746 3.34021 3.34690 3.35231 3.36149 3.36807 3.37161 3.38177 3.38879 3.39383 3.39858 3.40693 3.42171 3.43074 3.43285 3.44578 3.45360 3.45867 3.46423 3.48158 3.48859 3.49885 3.50792 3.51387 3.51729 3.52714 3.53273 3.54337 3.54431 3.55435 3.55696 3.56540 3.56590 3.57699 3.58423 3.58976 3.59136 3.59768 3.60225 3.61126 3.61462 3.62103 3.62930 3.63207 3.64371 3.65014 3.65378 3.66180 3.66817 3.67412 3.67787 3.68747 3.69405 3.70170 3.70994 3.71555 3.72463 3.73121 3.73863 3.74253 3.75332 3.77077 3.78733 3.79068 3.80697 3.81114 3.81852 3.82630 3.83106 3.84200 3.84775 3.85199 3.86207 3.87436 3.87594 3.89475 3.92162 3.92699 3.93819 3.94602 3.95621 3.96490 3.96643 3.97584 3.98708 4.00026 4.01443 4.02388 4.04918 4.06653 4.08716 4.08986 4.10165 4.11125 4.12222 4.14135 4.15532 4.15900 4.16789 4.17357 4.18543 4.19035 4.19469 4.20061 4.21122 4.21604 4.22716 4.22856 4.23645 4.23890 4.25342 4.25936 4.26296 4.28421 4.28759 4.29736 4.30228 4.30612 4.33518 4.33843 4.34316 4.34988 4.35973 4.36189 4.36960 4.37936 4.38524 4.39488 4.40484 4.40727 4.41370 4.41911 4.43545 4.44369 4.45709 4.46884 4.47983 4.48412 4.49451 4.49812 4.49839 4.50783 4.53037 4.54034 4.54624 4.55582 4.56048 4.56895 4.58301 4.58761 4.59141 4.60841 4.61568 4.63296 4.64074 4.65144 4.66009 4.66976 4.67313 4.68354 4.68927 4.69622 4.70690 4.71062 4.71319 4.72914 4.73373 4.74262 4.75499 4.76892 4.77576 4.78104 4.80287 4.80480 4.82237 4.83053 4.85030 4.87018 4.87811 4.89175 4.91363 4.92877 4.94381 4.95525 4.95818 4.96620 4.96919 4.98797 4.99111 5.01511 5.02435 5.03110 5.03989 5.05082 5.06021 5.08497 5.10311 5.10873 5.12194 5.13198 5.15674 5.16358 5.16661 5.17809 5.18394 5.19761 5.21850 5.22790 5.23716 5.24584 5.25487 5.26007 5.27140 5.29655 5.30158 5.31045 5.31462 5.31693 5.32643 5.34461 5.35353 5.37756 5.38012 5.39367 5.39803 5.41313 5.43138 5.44261 5.46697 5.49282 5.50371 5.51521 5.52709 5.53664 5.55176 5.56748 5.59801 5.61597 5.63750 5.64845 5.66337 5.67422 5.67779 5.68166 5.68764 5.69548 5.70516 5.72918 5.75339 5.77038 5.80431 5.82756 5.83167 5.85103 5.85893 5.87235 5.87940 5.90106 5.91274 5.92656 5.93496 5.94330 5.94885 5.96395 5.97697 5.98271 5.98690 6.00833 6.08011 6.10761 6.14181 6.19446 6.26744 6.29029 6.34825 6.35765 6.38649 6.41614 6.43257 6.48737 6.50614 6.51572 6.54232 6.54984 6.56514 6.57462 6.58455 6.58792 6.59228 6.60480 6.61092 6.62350 6.63052 6.63870 6.64177 6.67116 6.68143 6.70863 6.73525 6.74910 6.76105 6.83108 6.83412 6.84389 6.86348 6.87184 6.87427 6.88720 6.89458 6.93695 6.94963 7.00918 7.04281 7.07017 7.08028 7.12395 7.14948 7.15624 7.17741 7.18768 7.22309 7.24434 7.26317 7.26963 7.27627 7.28568 7.30156 7.31122 7.31628 7.32665 7.33182 7.35315 7.35957 7.36485 7.38815 7.39556 7.41255 7.42746 7.45485 7.45832 7.46716 7.48109 7.48291 7.50122 7.51264 7.53257 7.54126 7.55450 7.59080 7.60299 7.62198 7.63826 7.66582 7.69395 7.69600 7.70961 7.75090 7.84863 7.88647 7.90492 7.91923 7.93340 7.93978 7.94850 7.95286 7.96478 7.97799 7.98232 8.01498 8.03328 8.05101 8.09989 8.11454 8.14846 8.15837 8.18239 8.20450 8.22388 8.29340 8.30589 8.35273 8.36239 8.38774 8.47991 8.54810 8.56259 8.62422 8.78162 8.93362 9.11788 9.13029 9.14983 10.32278 10.33657 10.37846 10.40436 10.46075 10.48535 10.50421 10.56691 10.59253 10.67346 10.68743 10.70219 10.72370 10.73610 10.76727 10.95769 10.99507 11.10544 11.14655 11.17729 11.29717 11.47146 11.48674 11.51978 11.71289 14.33830 14.34998 14.37109 14.38840 14.40850 14.42385 14.42648 14.43581 14.45770 14.46397 14.48077 14.48462 14.48773 14.49870 14.50754 14.52745 14.54394 14.55512 14.57180 14.65528 14.67246 14.77443 14.85442 15.00876 15.02179 15.02928 15.07635 15.10013 15.10845 15.16504 17.88701 17.99888 18.23113 19.28996 19.30696 19.32441 19.35696 19.36274 19.36450 19.38990 19.41897 19.43012 19.45383 19.47286 19.50096 19.63171 19.85702 19.87093 24.28426 24.30181 24.30513 24.35902 24.51522 24.62715 24.89850 25.17091 25.17451 25.23444 25.23968 25.37022 25.60427 25.66323 35.97547 36.15563 36.32240 36.33273 36.41440 50.06685 50.19163 50.26169 50.27134 50.27767 50.46638 66.98626 67.02626 67.04476 190.19370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.708079 -0.441287 -0.411415 -0.494749 -0.763171 -0.493055 -0.584958 -0.834082 -0.684884 -0.722506 -0.490340 -1.078715 -0.990155 -1.068240 -0.878277 0.430775 1.085574 -0.209939 -0.084882 -0.330364 1.392062 0.046606 1.482509 1.360969 0.948380 0.924390 -0.435100 -0.114552 -0.209773 0.438353 0.174037 0.209393 0.228144 0.165669 0.172495 0.281368 0.166235 0.178563 0.180314 0.161768 0.194525 0.223865 0.166372 -0.00000 -4.0308 11.2908 -4.5226 12.8134 -162.6822 -173.9348 -166.4764 44.8995 -2.1278 -8.8311 5.0156 -6.2370 1.2214 44.8995 -2.1278 -8.8311 -24.4910 123.0984 4.8626 -18.7291 132.8122 -124.5855 -67.1894 27.7795 -9.9471 -23.7167 -8131.2351 -2752.3052 -2116.4234 409.1018 -10.1646 253.1975 -28.6653 113.2846 -12.4995 -2031.1536 -1643.8134 -822.6912 -57.3752 -31.1323 81.2112 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2023-11-14T00:00:00.000 0 Single Point trifloxysulfuron_Na CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1965.4189834 RMSD=3.666e-09 Dipole=-1.6982378,-1.3067582,-4.5631037 Quadrupole=33.73065,-14.4322843,-19.2983657,2.4909288,4.3713736,-17.1322111 PG=C01 [X(C14H14F3N5O6S1)] 0 -0.7678566304 0.7827183051 2.7069778501 0 -0.4361764501 -2.6046607677 -0.6326506131 0 -0.0355041715 -0.9804369439 -2.0194472127 0 -1.3652360512 -2.60028033 -2.6023783775 0 -1.8060685349 -0.3479548679 0.1092194121 0 -0.5583902814 1.7930585254 3.7406088921 0 -0.7107459422 -0.6344498383 3.0865518153 0 -0.1514031129 3.0194356208 0.7923056815 0 4.0159618149 -0.2024706058 -3.5889132157 0 2.7678887646 -2.5540398009 0.2565574621 0 0.4232286846 0.9257544819 1.5333934628 0 -3.124715183 1.9740101109 2.5369832356 0 1.3688551593 1.8261244473 -0.402827635 0 2.7028385143 0.8388213011 -1.9922987927 0 2.1058039428 -0.3607070849 -0.0241733924 0 -2.3512654372 1.1307540235 1.8792564154 0 -2.7115457189 0.475209315 0.6914726319 0 -3.9900407386 0.7406794709 0.1935600119 0 -2.210924956 -1.0635637565 -1.0558021643 0 -4.808328025 1.6245974903 0.8839738302 0 0.4982997467 1.9880067204 0.6561387831 0 -4.3425007633 2.2264183116 2.0496104207 0 -0.9997615991 -1.8113665346 -1.5675564223 0 2.0914366135 0.707228657 -0.8169906341 0 3.3699690701 -0.2414401014 -2.4137328634 0 2.7588507189 -1.4356983268 -0.4809115489 0 3.4309745102 -1.4346273744 -1.6953765787 0 3.9671376689 1.012272109 -4.3724810805 0 2.0517315288 -2.5525600527 1.5165501047 0 0.910024747 0.0569557842 1.2497752886 0 -4.3443749586 0.2689474088 -0.7125714369 0 -2.9929195752 -1.7889667683 -0.8208208286 0 -2.5374404956 -0.3918465817 -1.8520700251 0 -5.802877173 1.8453376369 0.5173501826 0 -4.9568372252 2.9218595674 2.607900507 0 1.3941012359 2.6188039068 -1.033918844 0 3.9620478623 -2.3002015745 -2.0620990977 0 4.4122420255 1.8423895331 -3.8229093198 0 2.9390859591 1.2504335842 -4.647762191 0 4.5536438214 0.7932734638 -5.2622390784 0 2.4801881372 -1.8172470135 2.1987588571 0 0.9933208932 -2.3491218867 1.3565705464 0 2.1855994726 -3.556227857 1.9138451551