Gaussian 16 GINC-GALAPAGAR APULGAR Optimization thiazopyr CONF3 water EM64L-G16RevC.01 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 682 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H17F5N2O2S)] C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 379.24041599999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8964,-.8831,1.7364;1.5474,3.6881,-.091;2.8981,2.145,.5351;2.34,2.3139,-1.5378;-3.7233,1.6299,.9746;-3.4067,2.0772,-1.1413;-3.5441,-.8077,-.5532;-2.9993,-1.3864,1.5377;-.4697,2.0784,-.0691;2.9251,-.725,-.8772;-.1567,-2.1727,.4282;-.6996,-2.976,-.7667;-.2607,-.681,.2748;.8754,.1191,.1061;-1.5031,-.0374,.2658;.7069,1.4897,-.0637;-.6445,-4.4599,-.4297;.0683,-2.6816,-2.0468;2.229,-.4811,.1485;-1.5522,1.3404,.0951;4.5021,-1.1947,.9411;4.1719,-1.3849,-.5431;1.8819,2.4181,-.2865;-2.7595,-.8194,.502;-2.8289,2.1403,.0866;-4.7979,-1.4941,-.4521;.8831,-2.4629,.5813;-.6859,-2.4723,1.3343;-1.7475,-2.7151,-.9369;-1.2301,-4.6903,.4617;.3829,-4.7831,-.2477;-1.0394,-5.0607,-1.2502;-.3523,-3.2444,-2.8813;1.1162,-2.9714,-1.9504;.034,-1.6255,-2.3185;4.9682,-2.0763,1.3753;5.1496,-.3355,1.1102;4.977,-.9995,-1.1669;4.0606,-2.4444,-.7861;-2.6435,3.1847,.3356;-4.6478,-2.5583,-.2751;-5.2895,-1.3519,-1.4092;-5.4146,-1.0716,.3401; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807283/Gau-15154.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807283/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiazopyr CONF3 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7688 1.8187 1.3278 1.335 1.3366 1.3598 1.3585 1.315 1.433 1.2049 1.3156 1.3204 1.2633 1.4497 1.5388 1.5032 1.0903 1.0913 1.5227 1.5215 1.0932 1.3998 1.3992 1.3913 1.4813 1.3893 1.4986 1.514 1.0911 1.0923 1.0908 1.0909 1.0915 1.0911 1.5065 1.5323 1.0877 1.0891 1.089 1.0927 1.0896 1.0892 1.0853 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.8246 117.4641 118.8574 112.0077 114.48 107.8546 109.2896 110.1496 108.8804 105.8312 108.9133 111.9785 109.5418 110.884 107.5605 107.8551 121.5559 121.2369 117.1932 118.6513 120.4402 120.8842 119.2369 120.2258 120.4757 123.3406 114.776 121.8724 111.5412 111.0545 110.9258 107.8294 107.6892 107.6285 110.4396 111.0278 112.3896 107.5049 107.2682 108.0059 118.4906 117.5538 123.955 122.7188 113.4137 123.8664 104.7502 110.0372 108.7737 112.2324 112.1175 108.8226 110.6102 110.0465 107.6109 110.5865 110.9585 106.9195 107.2628 107.3794 111.6736 107.4212 112.0119 110.8522 125.1148 111.662 123.2225 107.0375 110.7608 108.8045 109.9338 108.8735 111.3135 111.0349 105.7464 111.1555 109.4973 109.8029 109.5141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 10.2115 -170.076 -18.3984 -139.228 101.6485 1.6925 -178.5902 -62.1513 179.1654 60.3978 0.0449 178.8561 -0.4057 179.2414 3.1514 -176.5413 -18.3894 -140.8771 102.9643 -175.139 61.8611 -57.7493 61.8836 -61.1164 179.2732 -52.7234 -175.7233 64.6663 -110.7172 67.8819 11.0125 -170.3884 126.6452 -54.7557 58.9558 -61.3544 179.0007 -177.3909 62.2989 -57.346 -59.6837 -179.9939 60.3612 -178.5976 62.2479 -58.8522 59.5249 -59.6296 179.2703 -58.0025 -177.157 61.7429 178.4115 -3.3686 -0.2418 177.978 -178.7454 4.093 -0.0874 -177.2491 0.2801 -178.4489 -177.9315 3.3395 -77.4446 102.2508 100.7351 -79.5696 0.4287 -179.1813 177.5831 -2.0269 -116.0916 63.632 66.7822 -113.4942 16.8655 137.2036 -102.8258 -164.304 -43.9659 76.0047 -143.4593 98.455 -22.2656 36.1831 -81.9026 157.3768 24.1187 146.2906 -95.2344 143.4842 -94.3439 24.1311 -93.6714 28.5005 146.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 708 A 682 A 1086 708 2823.3489564429 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= 682 RedAO= T EigKep= 1.99D-06 NBF= 682 NBsUse= 676 1.00D-06 EigRej= 9.71D-07 NBFU= 676 Berny optimization. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00261 0.00279 0.00466 0.00484 0.00700 0.00863 0.01149 0.01243 0.01286 0.01546 0.01627 0.01725 0.01827 0.01851 0.02067 0.02184 0.02577 0.02752 0.02865 0.03421 0.03720 0.04399 0.04484 0.04710 0.04935 0.05121 0.05448 0.05531 0.05574 0.05628 0.05654 0.05685 0.05929 0.06420 0.07530 0.09711 0.10121 0.10330 0.10534 0.10656 0.10767 0.10810 0.11498 0.11725 0.12263 0.13284 0.14489 0.15992 0.15997 0.16000 0.16002 0.16003 0.16004 0.16012 0.16085 0.16193 0.16603 0.16982 0.21292 0.22006 0.22497 0.22886 0.23373 0.24074 0.24542 0.24873 0.24922 0.24974 0.24994 0.24999 0.25015 0.25057 0.25280 0.25299 0.26011 0.26653 0.27546 0.28586 0.28760 0.30080 0.30216 0.30523 0.31347 0.32181 0.32568 0.33363 0.34287 0.34476 0.34540 0.34572 0.34644 0.34679 0.34689 0.34697 0.34716 0.34773 0.34841 0.34882 0.34905 0.34916 0.34940 0.35082 0.35175 0.35347 0.36564 0.38121 0.39133 0.41294 0.45041 0.48054 0.49928 0.52548 0.52843 0.54331 0.55746 0.57968 0.59964 0.61149 0.62125 0.63248 0.76144 1.01758 -8.42633999e-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 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.39621 3.48375 2.53920 2.55128 2.56447 2.60208 2.60990 2.51002 2.74644 2.29333 2.50635 2.51529 2.40297 2.77781 2.92958 2.85438 2.05957 2.06505 2.89441 2.89302 2.06758 2.66058 2.65720 2.64581 2.81512 2.63731 2.84235 2.88253 2.06742 2.07005 2.06696 2.06691 2.06806 2.06668 2.86009 2.89999 2.05754 2.06072 2.06015 2.06961 2.05683 2.06027 2.05357 2.06005 1.53806 2.03451 2.06558 1.95155 2.00209 1.88353 1.89887 1.91979 1.88896 1.86593 1.90183 1.95332 1.90161 1.93992 1.88017 1.88518 2.12597 2.11053 2.04647 2.06659 2.09917 2.11710 2.08375 2.09045 2.10833 2.15967 1.98925 2.13369 1.94275 1.93157 1.93119 1.88578 1.88729 1.88331 1.92645 1.93093 1.95224 1.88385 1.88201 1.88614 2.06111 2.05804 2.16404 2.14424 1.97424 2.16469 1.82128 1.91616 1.88712 1.96371 1.95586 1.91599 1.92113 1.91722 1.87037 1.93535 1.93788 1.88039 1.86425 1.86369 1.95759 1.86609 1.96988 1.93624 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0.00007 -0.00009 0.00004 -0.00012 0.00004 -0.00012 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00009 0.00009 0.00009 -0.00016 -0.00010 0.00000 0.00006 0.00016 0.00014 0.00001 -0.00001 -0.00001 0.00006 -0.00007 -0.00000 -0.00017 -0.00022 -0.00011 -0.00016 -0.00001 -0.00005 0.00001 -0.00003 0.00016 0.00005 0.00014 0.00003 0.00006 0.00006 0.00009 0.00000 -0.00000 0.00003 -0.00007 -0.00005 -0.00006 -0.00003 -0.00000 -0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00002 -0.00006 -0.00003 -0.00002 -0.00005 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00000 0.00007 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00003 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00006 0.00007 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00006 0.00005 0.00004 -0.00008 -0.00011 -0.00001 0.00000 0.00001 0.00006 -0.00002 0.00002 0.00005 -0.00004 -0.00002 0.00009 0.00014 0.00012 0.00002 0.00004 0.00001 0.00004 0.00005 0.00003 0.00006 0.00007 0.00005 -0.00004 -0.00013 -0.00008 -0.00018 -0.00008 -0.00017 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00006 0.00007 0.00006 -0.00007 0.00005 0.00001 0.00014 0.00015 0.00014 0.00006 0.00005 -0.00008 0.00001 -0.00021 -0.00012 -0.00016 -0.00018 -0.00003 -0.00005 -0.00009 -0.00011 -0.00007 -0.00010 0.00009 0.00005 0.00007 0.00004 0.00061 0.00062 0.00065 0.00053 0.00054 0.00057 0.00003 0.00008 0.00005 0.00006 0.00010 0.00007 -0.00010 -0.00013 -0.00013 -0.00012 -0.00015 -0.00015 -0.00008 -0.00011 -0.00011 3.39617 3.48378 2.53920 2.55123 2.56447 2.60212 2.60991 2.51002 2.74651 2.29331 2.50637 2.51529 2.40297 2.77778 2.92959 2.85438 2.05956 2.06505 2.89440 2.89302 2.06758 2.66060 2.65720 2.64581 2.81513 2.63730 2.84234 2.88248 2.06741 2.07005 2.06695 2.06690 2.06806 2.06668 2.86002 2.90002 2.05753 2.06070 2.06015 2.06958 2.05683 2.06027 2.05357 2.06004 1.53806 2.03450 2.06560 1.95157 2.00209 1.88349 1.89890 1.91981 1.88897 1.86592 1.90183 1.95331 1.90164 1.93992 1.88015 1.88519 2.12595 2.11055 2.04647 2.06660 2.09914 2.11713 2.08375 2.09045 2.10833 2.15965 1.98920 2.13376 1.94275 1.93158 1.93120 1.88578 1.88728 1.88331 1.92645 1.93093 1.95225 1.88384 1.88201 1.88614 2.06112 2.05805 2.16401 2.14424 1.97427 2.16466 1.82128 1.91614 1.88711 1.96373 1.95584 1.91602 1.92113 1.91721 1.87038 1.93531 1.93790 1.88040 1.86424 1.86369 1.95757 1.86611 1.96993 1.93621 2.18000 1.95103 2.15213 1.85483 1.94316 1.89519 1.92560 1.88782 1.95369 1.91521 1.83496 1.91487 1.93420 1.92798 1.93448 0.20842 -2.93386 -0.38126 -2.48966 1.70355 0.02389 -3.12592 -1.06597 3.13635 1.05533 0.00265 3.10843 -0.00947 3.12633 0.06648 -3.07438 -0.38295 -2.51875 1.72629 -3.06830 1.06233 -1.02128 1.06842 -1.08414 3.11543 -0.95015 -3.10271 1.09687 -1.98496 1.13349 0.14186 -3.02286 2.17465 -0.99008 1.02132 -1.07609 3.12036 -3.10134 1.08444 -1.00229 -1.03928 -3.13669 1.05976 -3.11502 1.08424 -1.01954 1.03725 -1.04667 3.13274 -1.02175 -3.10568 1.07373 3.10938 -0.05888 -0.00989 3.10504 -3.11576 0.06447 0.00372 -3.09924 0.00713 -3.09576 -3.10750 0.07279 -1.37402 1.76684 1.74012 -1.40221 0.00626 -3.12891 3.10882 -0.02635 -2.03408 1.09944 1.14670 -2.00296 0.36078 2.46763 -1.72167 -2.81604 -0.70919 1.38470 -2.52897 1.69918 -0.40402 0.60676 -1.44828 2.73170 0.50026 2.62534 -1.56794 2.57662 -1.58148 0.50842 -1.53746 0.58762 2.67752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001495 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.970571e-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 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7972 1.8435 1.3437 1.3501 1.3571 1.377 1.3811 1.3282 1.4534 1.2136 1.3263 1.331 1.2716 1.47 1.5503 1.5105 1.0899 1.0928 1.5317 1.5309 1.0941 1.4079 1.4061 1.4001 1.4897 1.3956 1.5041 1.5254 1.094 1.0954 1.0938 1.0938 1.0944 1.0936 1.5135 1.5346 1.0888 1.0905 1.0902 1.0952 1.0884 1.0902 1.0867 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.1241 116.5691 118.3492 111.8155 114.7112 107.9185 108.7973 109.9961 108.2296 106.9097 108.967 111.9169 108.954 111.1491 107.726 108.013 121.8088 120.9245 117.2541 118.4071 120.2735 121.3012 119.3899 119.7739 120.7985 123.7399 113.9757 122.2515 111.3113 110.6707 110.6489 108.0471 108.1338 107.9059 110.3775 110.634 111.855 107.9368 107.8315 108.0678 118.0928 117.917 123.9902 122.8561 113.1155 124.0275 104.3515 109.788 108.1242 112.5123 112.0625 109.778 110.0724 109.8486 107.1641 110.8872 111.0323 107.7382 106.8136 106.7818 112.1617 106.9193 112.8656 110.9384 124.9042 111.7858 123.3083 106.2751 111.3365 108.5868 110.329 108.1639 111.935 109.7354 105.1372 109.7151 110.8206 110.4631 110.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 11.9423 -168.0962 -21.8483 -142.6502 97.6043 1.3734 -179.0957 -61.075 179.6996 60.4658 0.1485 178.1008 -0.5443 179.1228 3.8115 -176.1474 -21.9465 -144.3218 98.9023 -175.8018 60.8648 -58.5158 61.2134 -62.1199 178.4995 -54.4429 -177.7763 62.8431 -113.7281 64.9516 8.133 -173.1873 124.603 -56.7173 58.518 -61.6542 178.785 -177.692 62.1358 -57.425 -59.5443 -179.7165 60.7227 -178.4785 62.1207 -58.4163 59.4287 -59.9722 179.4909 -58.5454 -177.9463 61.5168 178.1586 -3.3766 -0.5673 177.8975 -178.5285 3.6857 0.2094 -177.5764 0.4133 -177.3742 -178.035 4.1775 -78.7162 101.2428 99.7034 -80.3375 0.3639 -179.2667 178.1264 -1.5041 -116.5492 62.9904 65.6968 -114.7636 20.6361 141.3492 -98.6816 -161.3773 -40.6643 79.3049 -144.901 97.3515 -23.1516 34.7616 -82.9859 156.511 28.6688 150.4286 -89.8287 147.6364 -90.6038 29.1389 -88.0854 33.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0534774102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 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4.313505 2.466472 3.767516 3.150918 2.552396 0.000000 4.764413 7.011748 6.030308 5.543024 7.255048 6.781596 5.233315 5.554879 5.628004 3.184863 2.822413 2.173057 3.478970 3.766633 4.482305 4.896743 2.778876 1.094371 3.547032 5.444907 5.001778 3.876463 5.759541 4.994366 6.734196 6.171943 2.611090 3.796807 3.057133 3.794333 2.602935 3.101697 1.769526 0.000000 5.175760 6.060295 5.618433 4.748105 5.883690 5.115111 3.936912 4.807886 4.368790 3.510456 2.811293 2.187761 2.773672 3.169872 3.341105 3.953840 3.489137 1.093641 3.622741 4.094719 5.738811 4.693632 4.973566 3.938788 5.239468 5.043280 3.151860 3.814214 2.507480 4.339661 3.803544 3.770626 1.767752 1.770900 0.000000 2.437850 6.853232 4.735139 5.996044 9.569187 9.783201 8.941733 8.103080 7.046018 3.360928 5.341117 6.323415 5.611729 4.868357 6.964277 5.774942 6.562594 6.266808 3.440722 7.543872 1.088801 2.195454 5.718279 7.981918 9.033927 10.082033 4.323035 5.773504 7.311419 6.940949 5.778294 7.437922 7.194656 5.447806 6.424654 0.000000 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3.062178 1.765064 0.000000 7.075109 4.289185 5.730491 5.385890 2.009006 2.007321 4.202756 4.778724 2.492291 6.967004 5.933823 6.562005 4.566929 4.706135 3.434363 3.805223 7.963974 6.870031 6.144396 2.169348 8.455058 8.325161 4.662693 4.030444 1.088428 5.251974 6.697285 6.088028 6.097029 8.036755 8.570011 8.558653 7.518201 7.551366 6.070468 9.380554 8.569153 8.919495 8.864518 0.000000 8.014096 8.840195 8.967723 8.615314 4.474923 4.931598 2.090694 2.688147 6.259696 7.799924 4.527740 3.890355 4.789060 6.145881 4.060710 6.719964 4.351396 4.880708 7.188605 4.998782 9.371249 8.893184 8.221851 2.668379 5.075518 1.090250 5.557392 4.273874 2.845875 4.071978 5.428133 4.372373 4.877934 5.873517 5.023576 9.864726 10.135529 9.766452 8.669246 6.134323 0.000000 8.857995 8.678451 9.189301 8.489007 4.133784 3.985020 2.029289 3.739036 6.112974 8.293730 5.525061 4.857688 5.374238 6.557810 4.373509 6.815161 5.643052 5.432161 7.769394 4.882329 10.152472 9.549897 8.227756 3.230887 4.568766 1.086704 6.581279 5.510961 3.770864 5.603658 6.697530 5.570093 5.323583 6.514445 5.264964 10.786789 10.809717 10.309856 9.447401 5.574070 1.792154 0.000000 8.469694 8.497801 8.983849 8.678968 3.249070 4.082003 2.090351 2.695770 5.903441 8.446058 5.353730 5.118979 5.168014 6.418037 4.048090 6.667156 5.839753 6.065045 7.680306 4.575397 9.987434 9.650755 8.140699 2.663774 4.161407 1.090131 6.437829 5.028829 4.103447 5.513191 6.860916 6.029891 6.221642 7.065562 5.941586 10.579673 10.619255 10.515372 9.608963 5.103700 1.791103 1.792228 0.000000 C16H17F5N2O2S 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9493,.9884,-1.65;1.8164,-3.6964,.1093;3.1213,-2.029,-.3322;2.3777,-2.3235,1.6904;-3.6031,-1.9639,-1.1207;-3.3146,-2.4291,1.017;-3.6222,.4786,.4124;-3.0184,1.1346,-1.6581;-.3279,-2.2119,.0458;2.8469,.859,.9905;-.2882,2.0803,-.4416;-1.003,2.8441,.7025;-.2886,.577,-.2938;.8994,-.1479,-.0806;-1.4895,-.1531,-.3374;.8122,-1.5354,.0854;-1.017,4.3392,.3702;-.3446,2.5862,2.0603;2.2144,.5518,-.069;-1.4558,-1.5378,-.1665;4.5137,1.3648,-.7503;4.0686,1.6215,.6957;2.0352,-2.3984,.3795;-2.7857,.5571,-.6164;-2.68,-2.4266,-.2097;-4.9184,1.1145,.2462;.7357,2.4486,-.5021;-.7726,2.3308,-1.3886;-2.042,2.506,.7607;-1.5232,4.5304,-.5807;.0042,4.7282,.2952;-1.5352,4.9031,1.1511;-.884,3.1146,2.8517;.6899,2.9433,2.0613;-.3364,1.5223,2.3134;4.9969,2.2318,-1.1979;5.1679,.4959,-.8293;4.855,1.347,1.3991;3.8348,2.6799,.853;-2.4275,-3.4545,-.4632;-4.7852,2.183,.0755;-5.4443,.9351,1.1801;-5.4474,.6579,-.5905; 0.2545066 0.1565141 0.1124397 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= 705 705 705 705 705 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= 682 RedAO= T EigKep= 1.05D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.32D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 5.54125937e-01 2.14391264e+00 1.51350711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002070986 -0.001312824 0.013258098 -0.002041446 0.015168327 0.001724111 0.012525027 -0.001605049 0.008709875 0.006413826 0.000066375 -0.015418581 -0.010603806 -0.003919212 0.008334018 -0.008028763 0.000623840 -0.013482875 -0.000713566 0.003650689 -0.010387188 -0.003399281 -0.007798983 0.013298178 -0.001006287 0.012231352 -0.001746184 0.000271627 0.002033246 -0.012287849 0.002352676 -0.001470511 0.003709065 -0.002811354 -0.000966790 -0.000970782 0.000057392 -0.002755706 0.001214001 0.002185036 -0.001311498 -0.000348608 -0.001914996 -0.001347001 0.000856302 0.001802060 -0.003184338 0.000576188 -0.000814788 -0.004251795 0.000751890 0.001379131 0.000785026 -0.004503649 -0.008412286 0.002308611 0.002467284 -0.003165763 -0.001781132 0.000693827 0.008432681 -0.001195466 0.000800669 0.008239362 -0.004783890 -0.002158912 -0.009615493 -0.006155721 0.003222169 0.008236283 0.004051047 -0.002654739 0.012376195 0.005947301 0.005094506 -0.011152561 -0.005486094 -0.001244772 -0.000102203 0.000231368 -0.000823845 -0.001859859 0.000473154 0.000330897 -0.001422921 0.001383156 0.000811501 -0.001030661 -0.000052120 0.001872475 0.002213632 -0.000133743 0.000322331 -0.000711565 -0.000871527 -0.001882310 -0.001114941 -0.001356538 -0.001418126 0.001864718 -0.000212552 0.000863684 -0.000037204 0.001828363 0.000374191 0.000186155 -0.000948824 0.000398424 0.000050720 0.001461928 -0.000007236 0.000931973 0.000624405 -0.000862024 -0.000778087 -0.001914742 -0.000202119 -0.000713363 0.000309365 -0.000411551 0.002350763 -0.000807502 0.001005945 0.000251351 0.000870283 -0.001784816 0.001401571 0.001575721 0.001906539 0.015418581 0.004901255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.79036966528 -1777.79037145372 -0.000001788447 -1777.79037145805 -0.000000004326 -1777.79037147022 -0.000000012173 -1777.79037147174 -0.000000001516 -1777.79037147179 -0.000000000054 -1777.79037147188 -0.000000000084 -1777.79037147188 0.000000000001 -1777.79037147 8 1.772207365008e+03 -9.790375693215e+03 3.438988510561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323604959 LenY= 11323102987 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) PT49830S 2023-02-25T13:06:29.000 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.248203 -0.110312 -0.051002 -0.068901 -0.089778 -0.119487 0.070769 -0.221139 0.102535 -0.063930 -0.556600 0.205835 0.440926 0.905787 0.396515 -1.168384 -0.653702 -0.655584 -0.185640 -0.598860 -0.518087 -0.176998 0.778280 -0.461948 0.144752 -0.223613 0.147142 0.204736 0.179540 0.151315 0.147177 0.154015 0.157383 0.157818 0.152231 0.235186 0.241086 0.191930 0.196509 0.241583 0.189737 0.187622 0.191763 -0.00000 -88.86284 -24.72909 -24.72838 -24.72610 -24.70686 -24.70203 -19.19047 -19.13885 -14.35307 -14.32567 -10.44795 -10.35205 -10.33338 -10.26433 -10.26149 -10.25688 -10.23697 -10.23536 -10.23165 -10.22359 -10.20617 -10.20446 -10.17827 -10.17736 -10.15145 -10.15023 -7.94931 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2.71032 2.73565 2.74380 2.75693 2.76839 2.77425 2.79143 2.79765 2.80777 2.82302 2.82889 2.83626 2.84202 2.85810 2.86173 2.87372 2.89110 2.89391 2.90689 2.91734 2.92108 2.93524 2.95034 2.96016 2.97332 2.98580 2.99819 3.00620 3.01138 3.03224 3.04951 3.06197 3.08418 3.10384 3.11062 3.12129 3.13834 3.17725 3.19339 3.21596 3.22660 3.24241 3.25558 3.25789 3.27161 3.28622 3.33279 3.35281 3.38367 3.39314 3.49951 3.54988 3.57230 3.58023 3.61592 3.62455 3.66115 3.68975 3.70570 3.71752 3.74095 3.75070 3.76012 3.76921 3.77304 3.78969 3.79336 3.79793 3.79949 3.80778 3.82940 3.83729 3.84373 3.84709 3.85084 3.86711 3.87618 3.88540 3.89968 3.90664 3.92098 3.93862 3.96686 4.01983 4.03633 4.05046 4.06002 4.08961 4.11143 4.12097 4.12443 4.14752 4.16503 4.18238 4.20024 4.26186 4.31535 4.31759 4.34656 4.43122 4.49309 4.53594 4.69332 4.76534 4.90140 4.91484 4.92442 4.94182 5.08471 5.15073 5.21195 5.26232 5.40721 5.61492 5.86481 6.33273 6.36238 6.37274 6.37988 6.38569 6.39091 6.39927 6.41384 6.46073 6.47236 6.48858 6.56772 6.70881 6.74737 6.76749 8.03083 17.36437 17.48953 17.53236 23.50722 23.61388 23.69069 23.83096 23.83317 23.85144 23.86708 23.87538 23.88982 23.92266 23.94281 23.98263 24.00192 24.00559 24.04067 24.07472 35.60988 35.68553 49.91070 50.00809 66.75473 66.76621 66.77116 66.82268 66.83165 189.22329 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251056 -0.100171 -0.041025 -0.077867 -0.095622 -0.133642 0.077392 -0.202333 0.102988 -0.067053 -0.593260 0.231904 0.530243 0.891783 0.761685 -1.386456 -0.650038 -0.652204 -0.171293 -0.659501 -0.501888 -0.183321 1.232321 -1.104673 0.105697 -0.233141 0.159374 0.207553 0.183410 0.152352 0.148023 0.155342 0.158613 0.159560 0.152684 0.235217 0.242604 0.192405 0.198295 0.248102 0.192199 0.189859 0.194936 -0.00000 5.38415303e-01 2.24573853e+00 7.56430096e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3685 5.7081 0.1923 5.8730 -133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816 20.0696 -2.0327 -18.0369 8.1740 -10.0313 8.2816 31.0816 -34.4783 13.0742 -14.3641 73.6539 19.1057 3.5101 -24.5812 -2.7106 -20.6815 -5673.6229 -4031.4907 -1078.5739 13.2264 -121.6238 92.6372 28.3709 -25.4120 -11.9158 -1709.3136 -1390.8116 -859.6983 48.6616 2.7587 0.3621 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9471,-.8794,1.7878;1.5815,3.7265,-.014;2.975,2.1499,.4864;2.3109,2.4038,-1.5691;-3.7593,1.6208,.9492;-3.4011,2.1164,-1.1711;-3.5372,-.8089,-.5883;-2.9899,-1.4333,1.5075;-.4565,2.0986,-.0573;2.963,-.7429,-.8542;-.1462,-2.1834,.4222;-.7511,-2.9881,-.7567;-.2424,-.683,.2778;.9019,.1227,.1238;-1.4913,-.0369,.2649;.7279,1.5019,-.0433;-.6786,-4.4824,-.4286;-.0475,-2.6784,-2.0806;2.2608,-.4855,.1742;-1.5444,1.3478,.0988;4.575,-1.143,.9639;4.2185,-1.4217,-.5025;1.9014,2.4481,-.2761;-2.7476,-.8356,.4795;-2.8274,2.1505,.0848;-4.7933,-1.5328,-.4862;.8966,-2.4812,.5313;-.6571,-2.4716,1.3442;-1.8068,-2.7215,-.8642;-1.2155,-4.713,.4963;.3622,-4.8012,-.3053;-1.1188,-5.0762,-1.2349;-.5108,-3.2381,-2.8982;1.0079,-2.9639,-2.0324;-.1001,-1.6151,-2.3306;5.0945,-1.9773,1.4325;5.1636,-.2319,1.0763;5.0171,-1.0902,-1.1664;4.0657,-2.4927,-.6731;-2.6584,3.1919,.3524;-4.5954,-2.5906,-.3116;-5.2848,-1.3847,-1.4441;-5.3919,-1.118,.325; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization thiazopyr CONF3 water EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9471,-.8794,1.7878;1.5815,3.7265,-.014;2.975,2.1499,.4864;2.3109,2.4038,-1.5691;-3.7593,1.6208,.9492;-3.4011,2.1164,-1.1711;-3.5372,-.8089,-.5883;-2.9899,-1.4333,1.5075;-.4565,2.0986,-.0573;2.963,-.7429,-.8542;-.1462,-2.1834,.4222;-.7511,-2.9881,-.7567;-.2424,-.683,.2778;.9019,.1227,.1238;-1.4913,-.0369,.2649;.7279,1.5019,-.0433;-.6786,-4.4824,-.4286;-.0475,-2.6784,-2.0806;2.2608,-.4855,.1742;-1.5444,1.3478,.0988;4.575,-1.143,.9639;4.2185,-1.4217,-.5025;1.9014,2.4481,-.2761;-2.7476,-.8356,.4795;-2.8274,2.1505,.0848;-4.7933,-1.5328,-.4862;.8966,-2.4812,.5313;-.6571,-2.4716,1.3442;-1.8068,-2.7215,-.8642;-1.2155,-4.713,.4963;.3622,-4.8012,-.3053;-1.1188,-5.0762,-1.2349;-.5108,-3.2381,-2.8982;1.0079,-2.9639,-2.0324;-.1001,-1.6151,-2.3306;5.0945,-1.9773,1.4325;5.1636,-.2319,1.0763;5.0171,-1.0902,-1.1664;4.0657,-2.4927,-.6731;-2.6584,3.1919,.3524;-4.5954,-2.5906,-.3116;-5.2848,-1.3847,-1.4441;-5.3919,-1.118,.325; Optimization thiazopyr CONF3 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF3/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 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7972 1.8435 1.3437 1.3501 1.3571 1.377 1.3811 1.3282 1.4534 1.2136 1.3263 1.331 1.2716 1.47 1.5503 1.5105 1.0899 1.0928 1.5317 1.5309 1.0941 1.4079 1.4061 1.4001 1.4897 1.3956 1.5041 1.5254 1.094 1.0954 1.0938 1.0938 1.0944 1.0936 1.5135 1.5346 1.0888 1.0905 1.0902 1.0952 1.0884 1.0902 1.0867 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.1241 116.5691 118.3492 111.8155 114.7112 107.9185 108.7973 109.9961 108.2296 106.9097 108.967 111.9169 108.954 111.1491 107.726 108.013 121.8088 120.9245 117.2541 118.4071 120.2735 121.3012 119.3899 119.7739 120.7985 123.7399 113.9757 122.2515 111.3113 110.6707 110.6489 108.0471 108.1338 107.9059 110.3775 110.634 111.855 107.9368 107.8315 108.0678 118.0928 117.917 123.9902 122.8561 113.1155 124.0275 104.3515 109.788 108.1242 112.5123 112.0625 109.778 110.0724 109.8486 107.1641 110.8872 111.0323 107.7382 106.8136 106.7818 112.1617 106.9193 112.8656 110.9384 124.9042 111.7858 123.3083 106.2751 111.3365 108.5868 110.329 108.1639 111.935 109.7354 105.1372 109.7151 110.8206 110.4631 110.8366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 11.9423 -168.0962 -21.8483 -142.6502 97.6043 1.3734 -179.0957 -61.075 179.6996 60.4658 0.1485 178.1008 -0.5443 179.1228 3.8115 -176.1474 -21.9465 -144.3218 98.9023 -175.8018 60.8648 -58.5158 61.2134 -62.1199 178.4995 -54.4429 -177.7763 62.8431 -113.7281 64.9516 8.133 -173.1873 124.603 -56.7173 58.518 -61.6542 178.785 -177.692 62.1358 -57.425 -59.5443 -179.7165 60.7227 -178.4785 62.1207 -58.4163 59.4287 -59.9722 179.4909 -58.5454 -177.9463 61.5168 178.1586 -3.3766 -0.5673 177.8975 -178.5285 3.6857 0.2094 -177.5764 0.4133 -177.3742 -178.035 4.1775 -78.7162 101.2428 99.7034 -80.3375 0.3639 -179.2667 178.1264 -1.5041 -116.5492 62.9904 65.6968 -114.7636 20.6361 141.3492 -98.6816 -161.3773 -40.6643 79.3049 -144.901 97.3515 -23.1516 34.7616 -82.9859 156.511 28.6688 150.4286 -89.8287 147.6364 -90.6038 29.1389 -88.0854 33.6744 153.417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00251 0.00278 0.00287 0.00366 0.00371 0.00388 0.00659 0.00883 0.01046 0.01510 0.01878 0.01966 0.02100 0.02167 0.02333 0.02511 0.02680 0.02865 0.03051 0.03636 0.03786 0.04119 0.04152 0.04317 0.04454 0.04510 0.04517 0.04539 0.04622 0.04665 0.04735 0.04790 0.05517 0.06800 0.07060 0.07998 0.08111 0.08178 0.08194 0.09324 0.09874 0.11099 0.11169 0.11916 0.12156 0.12247 0.12425 0.12486 0.12598 0.12795 0.13215 0.13523 0.14299 0.14871 0.15110 0.16053 0.16490 0.17600 0.17773 0.17986 0.18053 0.18482 0.18746 0.19016 0.19335 0.19564 0.20131 0.20396 0.21250 0.21447 0.22288 0.22827 0.23148 0.23788 0.24061 0.24188 0.24537 0.25506 0.26300 0.27469 0.28457 0.28496 0.29094 0.29928 0.29962 0.30694 0.31531 0.32089 0.32334 0.32789 0.32850 0.33045 0.33058 0.33208 0.33214 0.33472 0.33521 0.33728 0.33846 0.33944 0.33985 0.34137 0.34165 0.34382 0.34626 0.34661 0.34844 0.35237 0.35805 0.37394 0.38557 0.40659 0.45814 0.46698 0.48639 0.50529 0.51252 0.54534 0.56006 0.56856 0.78204 0.81406 Angle between quadratic step and forces= 77.09 degrees. 1 2 0.00023819 0.00000005 0.00000005 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 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.39621 3.48375 2.53920 2.55128 2.56447 2.60208 2.60990 2.51002 2.74644 2.29333 2.50635 2.51529 2.40297 2.77781 2.92958 2.85438 2.05957 2.06505 2.89441 2.89302 2.06758 2.66058 2.65720 2.64581 2.81512 2.63731 2.84235 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0.00012 0.00008 0.00013 0.00015 0.00011 -0.00016 -0.00016 -0.00022 -0.00016 -0.00016 -0.00021 -0.00013 -0.00014 -0.00019 -0.00006 0.00002 -0.00001 -0.00005 -0.00001 0.00006 -0.00000 -0.00003 0.00011 -0.00002 0.00001 -0.00001 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00000 -0.00001 0.00002 -0.00003 -0.00006 0.00008 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00006 -0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00007 0.00003 -0.00005 -0.00005 0.00012 0.00010 0.00008 -0.00007 -0.00010 -0.00014 -0.00012 -0.00011 0.00006 -0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00012 0.00017 0.00016 -0.00003 -0.00002 -0.00004 -0.00001 -0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00004 -0.00009 -0.00008 -0.00013 -0.00009 -0.00014 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00010 0.00012 0.00010 0.00011 0.00012 0.00011 0.00015 0.00017 0.00015 -0.00008 -0.00001 -0.00003 0.00004 0.00013 0.00014 0.00008 0.00009 -0.00004 0.00007 -0.00012 -0.00001 -0.00017 -0.00017 -0.00010 -0.00010 -0.00007 -0.00010 -0.00008 -0.00011 0.00009 0.00005 0.00010 0.00006 0.00070 0.00072 0.00074 0.00060 0.00062 0.00064 0.00009 0.00012 0.00008 0.00013 0.00015 0.00011 -0.00016 -0.00016 -0.00022 -0.00016 -0.00016 -0.00021 -0.00013 -0.00014 -0.00019 3.39616 3.48377 2.53919 2.55123 2.56445 2.60214 2.60990 2.51000 2.74656 2.29331 2.50636 2.51528 2.40297 2.77773 2.92958 2.85438 2.05956 2.06505 2.89441 2.89302 2.06758 2.66060 2.65720 2.64581 2.81513 2.63731 2.84237 2.88251 2.06742 2.07005 2.06696 2.06691 2.06806 2.06668 2.86003 2.90005 2.05753 2.06071 2.06015 2.06959 2.05683 2.06026 2.05357 2.06003 1.53807 2.03450 2.06561 1.95158 2.00210 1.88349 1.89890 1.91980 1.88898 1.86591 1.90183 1.95332 1.90165 1.93991 1.88014 1.88518 2.12595 2.11055 2.04647 2.06660 2.09914 2.11713 2.08374 2.09044 2.10835 2.15964 1.98919 2.13377 1.94275 1.93159 1.93120 1.88577 1.88727 1.88330 1.92646 1.93094 1.95226 1.88383 1.88200 1.88614 2.06112 2.05801 2.16406 2.14424 1.97427 2.16466 1.82128 1.91616 1.88711 1.96373 1.95584 1.91601 1.92115 1.91723 1.87040 1.93529 1.93788 1.88037 1.86425 1.86371 1.95756 1.86611 1.96993 1.93619 2.18001 1.95103 2.15211 1.85484 1.94317 1.89517 1.92561 1.88781 1.95369 1.91518 1.83495 1.91486 1.93421 1.92801 1.93449 0.20839 -2.93388 -0.38121 -2.48962 1.70360 0.02390 -3.12591 -1.06610 3.13623 1.05521 0.00266 3.10841 -0.00951 3.12631 0.06649 -3.07439 -0.38291 -2.51872 1.72633 -3.06835 1.06227 -1.02134 1.06836 -1.08420 3.11537 -0.95019 -3.10276 1.09682 -1.98497 1.13353 0.14186 -3.02282 2.17464 -0.99004 1.02133 -1.07608 3.12037 -3.10131 1.08447 -1.00227 -1.03927 -3.13668 1.05977 -3.11493 1.08433 -1.01945 1.03733 -1.04659 3.13282 -1.02166 -3.10558 1.07382 3.10938 -0.05894 -0.00994 3.10494 -3.11578 0.06447 0.00374 -3.09920 0.00717 -3.09570 -3.10741 0.07290 -1.37403 1.76685 1.74006 -1.40225 0.00629 -3.12890 3.10882 -0.02637 -2.03408 1.09944 1.14672 -2.00294 0.36087 2.46773 -1.72158 -2.81597 -0.70911 1.38477 -2.52891 1.69922 -0.40399 0.60683 -1.44823 2.73175 0.50021 2.62531 -1.56802 2.57659 -1.58149 0.50836 -1.53752 0.58759 2.67744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001340 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151551e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7972 1.8435 1.3437 1.3501 1.3571 1.377 1.3811 1.3282 1.4534 1.2136 1.3263 1.331 1.2716 1.47 1.5503 1.5105 1.0899 1.0928 1.5317 1.5309 1.0941 1.4079 1.4061 1.4001 1.4897 1.3956 1.5041 1.5254 1.094 1.0954 1.0938 1.0938 1.0944 1.0936 1.5135 1.5346 1.0888 1.0905 1.0902 1.0952 1.0884 1.0902 1.0867 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.1241 116.5691 118.3492 111.8155 114.7112 107.9185 108.7973 109.9961 108.2296 106.9097 108.967 111.9169 108.954 111.1491 107.726 108.013 121.8088 120.9245 117.2541 118.4071 120.2735 121.3012 119.3899 119.7739 120.7985 123.7399 113.9757 122.2515 111.3113 110.6707 110.6489 108.0471 108.1338 107.9059 110.3775 110.634 111.855 107.9368 107.8315 108.0678 118.0928 117.917 123.9902 122.8561 113.1155 124.0275 104.3515 109.788 108.1242 112.5123 112.0625 109.778 110.0724 109.8486 107.1641 110.8872 111.0323 107.7382 106.8136 106.7818 112.1617 106.9193 112.8656 110.9384 124.9042 111.7858 123.3083 106.2751 111.3365 108.5868 110.329 108.1639 111.935 109.7354 105.1372 109.7151 110.8206 110.4631 110.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 11.9423 -168.0962 -21.8483 -142.6502 97.6043 1.3734 -179.0957 -61.075 179.6996 60.4658 0.1485 178.1008 -0.5443 179.1228 3.8115 -176.1474 -21.9465 -144.3218 98.9023 -175.8018 60.8648 -58.5158 61.2134 -62.1199 178.4995 -54.4429 -177.7763 62.8431 -113.7281 64.9516 8.133 -173.1873 124.603 -56.7173 58.518 -61.6542 178.785 -177.692 62.1358 -57.425 -59.5443 -179.7165 60.7227 -178.4785 62.1207 -58.4163 59.4287 -59.9722 179.4909 -58.5454 -177.9463 61.5168 178.1586 -3.3766 -0.5673 177.8975 -178.5285 3.6857 0.2094 -177.5764 0.4133 -177.3742 -178.035 4.1775 -78.7162 101.2428 99.7034 -80.3375 0.3639 -179.2667 178.1264 -1.5041 -116.5492 62.9904 65.6968 -114.7636 20.6361 141.3492 -98.6816 -161.3773 -40.6643 79.3049 -144.901 97.3515 -23.1516 34.7616 -82.9859 156.511 28.6688 150.4286 -89.8287 147.6364 -90.6038 29.1389 -88.0854 33.6744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 708 A 682 A 682 1086 708 102 102 2801.4317452817 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 -0.0531904593 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.130815 0.000000 3.297119 2.162793 0.000000 4.738502 2.167962 2.175017 0.000000 7.206216 5.821109 6.770797 6.618319 0.000000 7.617641 5.362596 6.588005 5.733038 2.206666 0.000000 6.906280 6.862980 7.233066 6.744175 2.883859 2.985826 0.000000 5.969414 7.059500 7.032922 7.231083 3.198630 4.465850 2.254269 0.000000 4.884406 2.608745 3.474663 3.168207 3.485594 3.148179 4.269163 4.619644 0.000000 2.645601 4.752914 3.188381 3.292171 7.350418 6.984073 6.505978 6.441449 4.516910 0.000000 3.624041 6.172709 5.340716 5.571868 5.273018 5.623263 3.795994 3.134933 4.319954 3.656681 0.000000 4.959665 7.146931 6.467464 6.253726 5.762045 5.766206 3.541104 3.543513 5.142985 4.341118 1.550269 0.000000 3.534376 4.780721 4.291886 4.411271 4.257487 4.462322 3.409004 3.102241 2.809838 3.400020 1.510473 2.577340 0.000000 2.820654 3.669918 2.922119 3.170982 4.965049 4.915937 4.591294 4.413832 2.404614 2.440120 2.550607 3.631074 1.407920 0.000000 4.767428 4.866539 4.977817 4.876261 2.891362 3.216484 2.347233 2.395801 2.394780 4.646710 2.538056 3.209527 1.406129 2.402626 0.000000 3.734722 2.382973 2.397891 2.376521 4.597121 4.324069 4.881316 4.984203 1.326304 3.269939 3.816018 4.780809 2.412071 1.400103 2.718006 0.000000 5.571377 8.524466 7.627156 7.593323 6.974166 7.176848 4.657486 4.288180 6.595233 5.237020 2.508549 1.531654 3.889127 4.900019 4.572117 6.159416 0.000000 5.212357 6.924427 6.247987 5.626100 6.437458 5.921474 4.230893 4.804505 5.203941 3.783290 2.553195 1.530921 3.095504 3.688758 3.816257 4.714520 2.526204 0.000000 1.797199 4.270538 2.748205 3.374877 6.424842 6.374647 5.856868 5.499710 3.756987 1.271599 2.956040 4.025128 2.513191 1.489698 3.779939 2.519268 4.997926 3.901461 0.000000 5.290229 3.929704 4.606341 4.331404 2.388138 2.377074 3.015675 3.436303 1.331033 5.059271 3.811697 4.490084 2.418886 2.735998 1.395605 2.281943 5.917692 4.816746 4.224490 0.000000 1.843520 5.799087 3.692087 4.911477 8.780640 8.876916 8.266145 7.590056 6.071858 2.462560 4.864737 5.893478 4.887794 3.974926 6.205852 4.776024 6.378991 5.744047 2.532110 6.663338 0.000000 2.675086 5.804864 3.909060 4.405851 8.660795 8.427504 7.780351 7.483465 5.869131 1.469952 4.526106 5.216865 4.588554 3.711825 5.925255 4.576322 5.775383 4.718944 2.273098 6.422070 1.534609 0.000000 4.052763 1.343685 1.350077 1.357057 5.850572 5.387719 6.346947 6.493984 2.393744 3.412245 5.111844 6.067854 3.834887 2.562496 4.240105 1.525370 7.396719 5.773678 2.989556 3.636648 4.645573 4.516096 0.000000 5.843266 6.308543 6.454562 6.346645 2.697766 3.444600 1.328247 1.213579 3.761224 5.865082 2.930492 3.185535 2.517941 3.789952 1.504105 4.220926 4.290148 4.152266 5.029978 2.521834 7.345137 7.059418 5.741715 0.000000 6.739835 4.683190 5.816255 5.403911 1.376960 1.381102 3.116829 3.859270 2.375721 6.540852 5.107436 5.605721 3.840286 4.245114 2.569505 3.616248 6.991197 5.977931 5.731189 1.513493 8.149624 7.921538 4.751945 3.013096 0.000000 8.093937 8.277742 8.651803 8.193861 3.615916 3.965278 1.453356 2.690157 5.672590 7.805109 4.779593 4.304670 4.692138 5.962166 3.702017 6.315730 5.063081 5.135909 7.161956 4.381195 9.487915 9.012513 7.791701 2.367138 4.213912 0.000000 2.889530 6.269122 5.076298 5.502339 6.219167 6.519590 4.869109 4.142000 4.811627 3.035041 1.089876 2.151933 2.143649 2.635587 3.427450 4.027819 2.721670 2.784249 2.443700 4.561396 3.938164 3.636832 5.095012 3.998883 5.959860 5.857419 0.000000 3.965173 6.728518 5.940242 6.408350 5.150497 5.908068 3.846277 2.558697 4.784499 4.574587 1.092778 2.165467 2.123300 3.263480 2.790796 4.430798 2.680777 3.484747 3.718630 4.114119 5.411612 5.318305 5.777106 2.791885 5.259302 4.619487 1.753518 0.000000 5.746882 7.333533 6.958475 6.612256 5.094767 5.103017 2.593941 2.946965 5.070297 5.163950 2.168476 1.094115 2.811996 4.050028 2.929453 4.993557 2.136236 2.139331 4.756474 4.189916 6.823637 6.174553 6.389182 2.499520 5.067423 3.236522 3.051810 2.502253 0.000000 5.804498 8.905541 8.041115 8.206758 6.840546 7.361823 4.669946 3.863636 6.876056 5.919928 2.747307 2.181941 4.151591 5.292058 4.689913 6.533932 1.094029 3.484820 5.482767 6.082662 6.818671 6.431086 7.848093 4.169170 7.062208 4.886664 3.072958 2.460566 2.483245 0.000000 5.142306 8.619310 7.467973 7.570126 7.733172 7.922337 5.587789 5.085821 6.952572 4.851294 2.764077 2.174959 4.202989 4.971889 5.143789 6.319051 1.095425 2.797403 4.739194 6.450393 5.721995 5.131368 7.410886 5.100267 7.658396 6.106879 2.523420 3.030891 3.056442 1.771835 0.000000 6.578861 9.288124 8.481615 8.235600 7.522776 7.546200 4.947371 4.928757 7.300854 5.965173 3.472742 2.173452 4.728276 5.740844 5.270895 6.935460 1.093786 2.759004 5.872133 6.574709 7.261156 6.509877 8.164255 4.855401 7.542249 5.159276 3.730278 3.694351 2.480950 1.771479 1.770052 0.000000 6.283233 7.823161 7.255080 6.446674 6.997436 6.325085 4.516179 5.367851 6.045960 4.740358 3.502885 2.169363 4.085063 4.735272 4.605887 5.670261 2.770412 1.093760 4.969728 5.574988 6.720909 5.604007 6.710169 4.710036 6.580410 5.202466 3.783483 4.313505 2.466472 3.767516 3.150918 2.552396 0.000000 4.764413 7.011748 6.030308 5.543024 7.255048 6.781596 5.233315 5.554879 5.628004 3.184863 2.822413 2.173057 3.478970 3.766633 4.482305 4.896743 2.778876 1.094371 3.547032 5.444907 5.001778 3.876463 5.759541 4.994366 6.734196 6.171943 2.611090 3.796807 3.057133 3.794333 2.602935 3.101697 1.769526 0.000000 5.175760 6.060295 5.618433 4.748105 5.883690 5.115111 3.936912 4.807886 4.368790 3.510456 2.811293 2.187761 2.773672 3.169872 3.341105 3.953840 3.489137 1.093641 3.622741 4.094719 5.738811 4.693632 4.973566 3.938788 5.239468 5.043280 3.151860 3.814214 2.507480 4.339661 3.803544 3.770626 1.767752 1.770900 0.000000 2.437850 6.853232 4.735139 5.996044 9.569187 9.783201 8.941733 8.103080 7.046018 3.360928 5.341117 6.323415 5.611729 4.868357 6.964277 5.774942 6.562594 6.266808 3.440722 7.543872 1.088801 2.195454 5.718279 7.981918 9.033927 10.082033 4.323035 5.773504 7.311419 6.940949 5.778294 7.437922 7.194656 5.447806 6.424654 0.000000 2.416291 5.448758 3.288036 4.699286 9.114080 9.160703 8.877365 8.252874 6.188876 2.971630 5.694733 6.777966 5.483292 4.381272 6.707034 4.892356 7.379912 6.565579 3.050287 6.960494 1.090485 2.191199 4.433149 7.956679 8.397349 10.162369 4.854287 6.242539 7.651854 7.817297 6.770580 8.263008 7.551976 5.864943 6.420841 1.782741 0.000000 3.613453 6.027636 4.171418 4.437817 9.426067 9.008222 8.578449 8.448732 6.431140 2.106532 5.511661 6.086274 5.469453 4.480105 6.746701 5.135960 6.670275 5.385934 3.124130 7.113269 2.176343 1.090182 4.797870 7.941400 8.579324 9.843934 4.668631 6.356778 7.022736 7.398314 6.015085 7.317252 6.178200 4.509371 5.274192 2.747203 2.405810 0.000000 3.148047 6.729320 4.907927 5.278064 8.987931 8.788834 7.787573 7.460545 6.473752 2.076143 4.362924 4.842973 4.768596 4.181525 6.147441 5.243482 5.150448 4.351282 2.829201 6.842391 2.181935 1.095188 5.408550 7.106076 8.345572 8.912812 3.390301 5.135659 5.880089 5.847106 4.379557 5.819719 5.143030 3.379309 4.568549 2.399465 3.062178 1.765064 0.000000 7.075109 4.289185 5.730491 5.385890 2.009006 2.007321 4.202756 4.778724 2.492291 6.967004 5.933823 6.562005 4.566929 4.706135 3.434363 3.805223 7.963974 6.870031 6.144396 2.169348 8.455058 8.325161 4.662693 4.030444 1.088428 5.251974 6.697285 6.088028 6.097029 8.036755 8.570011 8.558653 7.518201 7.551366 6.070468 9.380554 8.569153 8.919495 8.864518 0.000000 8.014096 8.840195 8.967723 8.615314 4.474923 4.931598 2.090694 2.688147 6.259696 7.799924 4.527740 3.890355 4.789060 6.145881 4.060710 6.719964 4.351396 4.880708 7.188605 4.998782 9.371249 8.893184 8.221851 2.668379 5.075518 1.090250 5.557392 4.273874 2.845875 4.071978 5.428133 4.372373 4.877934 5.873517 5.023576 9.864726 10.135529 9.766452 8.669246 6.134323 0.000000 8.857995 8.678451 9.189301 8.489007 4.133784 3.985020 2.029289 3.739036 6.112974 8.293730 5.525061 4.857688 5.374238 6.557810 4.373509 6.815161 5.643052 5.432161 7.769394 4.882329 10.152472 9.549897 8.227756 3.230887 4.568766 1.086704 6.581279 5.510961 3.770864 5.603658 6.697530 5.570093 5.323583 6.514445 5.264964 10.786789 10.809717 10.309856 9.447401 5.574070 1.792154 0.000000 8.469694 8.497801 8.983849 8.678968 3.249070 4.082003 2.090351 2.695770 5.903441 8.446058 5.353730 5.118979 5.168014 6.418037 4.048090 6.667156 5.839753 6.065045 7.680306 4.575397 9.987434 9.650755 8.140699 2.663774 4.161407 1.090131 6.437829 5.028829 4.103447 5.513191 6.860916 6.029891 6.221642 7.065562 5.941586 10.579673 10.619255 10.515372 9.608963 5.103700 1.791103 1.792228 0.000000 C16H17F5N2O2S 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9493,.9884,-1.65;1.8164,-3.6964,.1093;3.1213,-2.029,-.3322;2.3777,-2.3235,1.6904;-3.6031,-1.9639,-1.1207;-3.3146,-2.4291,1.017;-3.6222,.4786,.4124;-3.0184,1.1346,-1.6581;-.3279,-2.2119,.0458;2.8469,.859,.9905;-.2882,2.0803,-.4416;-1.003,2.8441,.7025;-.2886,.577,-.2938;.8994,-.1479,-.0806;-1.4895,-.1531,-.3374;.8122,-1.5354,.0854;-1.017,4.3392,.3702;-.3446,2.5862,2.0603;2.2144,.5518,-.069;-1.4558,-1.5378,-.1665;4.5137,1.3648,-.7503;4.0686,1.6215,.6957;2.0352,-2.3984,.3795;-2.7857,.5571,-.6164;-2.68,-2.4266,-.2097;-4.9184,1.1145,.2462;.7357,2.4486,-.5021;-.7726,2.3308,-1.3886;-2.042,2.506,.7607;-1.5232,4.5304,-.5807;.0042,4.7282,.2952;-1.5352,4.9031,1.1511;-.884,3.1146,2.8517;.6899,2.9433,2.0613;-.3364,1.5223,2.3134;4.9969,2.2318,-1.1979;5.1679,.4959,-.8293;4.855,1.347,1.3991;3.8348,2.6799,.853;-2.4275,-3.4545,-.4632;-4.7852,2.183,.0755;-5.4443,.9351,1.1801;-5.4474,.6579,-.5905; 0.2545066 0.1565141 0.1124397 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= 682 RedAO= T EigKep= 1.05D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.32D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.79037147204 -1777.79037147 1 1.772207365390e+03 -9.790375690112e+03 3.438988507076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323604959 LenY= 11323102987 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. 13340 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 5.86D-14 1.00D-09 XBig12= 2.30D+02 5.34D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.86D-14 1.00D-09 XBig12= 6.15D+01 1.64D+00. 129 vectors produced by pass 2 Test12= 5.86D-14 1.00D-09 XBig12= 6.69D-01 6.10D-02. 129 vectors produced by pass 3 Test12= 5.86D-14 1.00D-09 XBig12= 2.57D-03 4.18D-03. 129 vectors produced by pass 4 Test12= 5.86D-14 1.00D-09 XBig12= 7.01D-06 2.86D-04. 117 vectors produced by pass 5 Test12= 5.86D-14 1.00D-09 XBig12= 1.33D-08 7.44D-06. 56 vectors produced by pass 6 Test12= 5.86D-14 1.00D-09 XBig12= 2.21D-11 4.04D-07. 3 vectors produced by pass 7 Test12= 5.86D-14 1.00D-09 XBig12= 3.22D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 821 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.168 10.638 323.071 8.194 -9.375 284.336 368.446 10.193 337.033 11.460 -14.616 321.580 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48090.100S 2023-02-25T14:46:50.000 -88.86284 -24.72909 -24.72838 -24.72610 -24.70686 -24.70203 -19.19047 -19.13885 -14.35307 -14.32567 -10.44795 -10.35205 -10.33338 -10.26433 -10.26149 -10.25688 -10.23697 -10.23536 -10.23165 -10.22359 -10.20617 -10.20446 -10.17827 -10.17736 -10.15145 -10.15023 -7.94931 -5.91284 -5.90934 -5.90357 -1.33589 -1.27080 -1.24803 -1.24455 -1.21379 -1.13417 -1.04704 -0.99950 -0.96282 -0.86923 -0.84667 -0.80479 -0.78939 -0.77153 -0.75733 -0.74187 -0.71484 -0.71258 -0.68044 -0.67454 -0.64493 -0.61842 -0.61514 -0.61378 -0.60550 -0.59608 -0.58001 -0.56881 -0.56447 -0.55557 -0.54872 -0.53687 -0.51187 -0.50606 -0.49607 -0.49238 -0.48978 -0.48463 -0.47914 -0.46707 -0.45981 -0.45247 -0.45227 -0.44979 -0.44396 -0.43804 -0.43453 -0.43104 -0.43028 -0.42826 -0.41876 -0.41312 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1.98855 2.00060 2.01617 2.03570 2.04530 2.04919 2.05495 2.07428 2.08933 2.09792 2.10030 2.11103 2.11534 2.12455 2.13333 2.13755 2.16163 2.16213 2.17669 2.18360 2.20097 2.20969 2.22954 2.24009 2.24753 2.25325 2.27007 2.27645 2.30230 2.33787 2.35081 2.37063 2.38312 2.39687 2.40783 2.43565 2.45545 2.45700 2.46549 2.47581 2.49337 2.50191 2.51431 2.51967 2.52396 2.52723 2.53154 2.54797 2.55458 2.55916 2.57241 2.57846 2.59313 2.61006 2.62045 2.62400 2.63348 2.64236 2.65007 2.65385 2.65534 2.67533 2.70151 2.71032 2.73565 2.74380 2.75693 2.76839 2.77425 2.79143 2.79765 2.80777 2.82302 2.82889 2.83626 2.84202 2.85810 2.86173 2.87372 2.89110 2.89391 2.90689 2.91734 2.92108 2.93524 2.95034 2.96016 2.97332 2.98580 2.99819 3.00620 3.01138 3.03224 3.04951 3.06197 3.08418 3.10384 3.11062 3.12129 3.13834 3.17725 3.19339 3.21596 3.22660 3.24241 3.25558 3.25789 3.27161 3.28622 3.33279 3.35281 3.38367 3.39314 3.49951 3.54988 3.57230 3.58023 3.61592 3.62455 3.66115 3.68975 3.70570 3.71752 3.74095 3.75070 3.76012 3.76921 3.77304 3.78969 3.79336 3.79793 3.79949 3.80778 3.82940 3.83729 3.84373 3.84709 3.85084 3.86711 3.87618 3.88540 3.89968 3.90664 3.92098 3.93862 3.96686 4.01983 4.03633 4.05046 4.06002 4.08961 4.11143 4.12097 4.12443 4.14752 4.16503 4.18238 4.20024 4.26186 4.31535 4.31759 4.34656 4.43122 4.49309 4.53594 4.69332 4.76534 4.90140 4.91484 4.92442 4.94182 5.08471 5.15073 5.21195 5.26232 5.40721 5.61492 5.86481 6.33273 6.36238 6.37274 6.37988 6.38569 6.39091 6.39927 6.41384 6.46073 6.47236 6.48858 6.56772 6.70881 6.74737 6.76749 8.03083 17.36437 17.48953 17.53236 23.50722 23.61388 23.69069 23.83096 23.83317 23.85144 23.86708 23.87538 23.88982 23.92266 23.94281 23.98263 24.00192 24.00559 24.04067 24.07472 35.60988 35.68553 49.91070 50.00809 66.75473 66.76621 66.77116 66.82268 66.83165 189.22329 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251056 -0.100171 -0.041025 -0.077867 -0.095622 -0.133642 0.077392 -0.202333 0.102987 -0.067053 -0.593260 0.231904 0.530244 0.891783 0.761685 -1.386456 -0.650038 -0.652204 -0.171293 -0.659501 -0.501888 -0.183321 1.232321 -1.104673 0.105697 -0.233141 0.159374 0.207553 0.183410 0.152352 0.148023 0.155342 0.158613 0.159560 0.152684 0.235217 0.242604 0.192405 0.198295 0.248102 0.192199 0.189859 0.194936 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 S F F F F F O O N N C C C C C C C C C C C C C C C C -0.251056 -0.100171 -0.041025 -0.077867 -0.095622 -0.133642 0.077392 -0.202333 0.102987 -0.067053 -0.226333 0.415314 0.530244 0.891783 0.761685 -1.386456 -0.194320 -0.181346 -0.171293 -0.659501 -0.024067 0.207380 1.232321 -1.104673 0.353799 0.343853 -0.00000 5.38415304e-01 2.24573919e+00 7.56431682e-02 3.68168254e+02 1.06377204e+01 3.23071346e+02 8.19431488e+00 -9.37510343e+00 2.84336018e+02 -6.4636 -5.0317 -0.0018 -0.0010 -0.0003 7.4892 26.5242 35.1258 36.2568 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 26.4981 35.1024 36.2383 47.7712 53.7300 62.9976 67.6863 71.2051 78.6233 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiazopyr CONF3 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 708 A 682 A 682 1086 708 102 102 2801.4317452817 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 -0.0531904593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.130815 0.000000 3.297119 2.162793 0.000000 4.738502 2.167962 2.175017 0.000000 7.206216 5.821109 6.770797 6.618319 0.000000 7.617641 5.362596 6.588005 5.733038 2.206666 0.000000 6.906280 6.862980 7.233066 6.744175 2.883859 2.985826 0.000000 5.969414 7.059500 7.032922 7.231083 3.198630 4.465850 2.254269 0.000000 4.884406 2.608745 3.474663 3.168207 3.485594 3.148179 4.269163 4.619644 0.000000 2.645601 4.752914 3.188381 3.292171 7.350418 6.984073 6.505978 6.441449 4.516910 0.000000 3.624041 6.172709 5.340716 5.571868 5.273018 5.623263 3.795994 3.134933 4.319954 3.656681 0.000000 4.959665 7.146931 6.467464 6.253726 5.762045 5.766206 3.541104 3.543513 5.142985 4.341118 1.550269 0.000000 3.534376 4.780721 4.291886 4.411271 4.257487 4.462322 3.409004 3.102241 2.809838 3.400020 1.510473 2.577340 0.000000 2.820654 3.669918 2.922119 3.170982 4.965049 4.915937 4.591294 4.413832 2.404614 2.440120 2.550607 3.631074 1.407920 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0.2545066 0.1565141 0.1124397 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= 682 RedAO= T EigKep= 1.05D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.32D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.79037147191 -1777.79037147 1 1.772207365084e+03 -9.790375690753e+03 3.438988508023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323604959 LenY= 11323102987 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. PT386S 2023-02-25T14:47:40.000 -88.86284 -24.72909 -24.72838 -24.72610 -24.70686 -24.70203 -19.19047 -19.13885 -14.35307 -14.32567 -10.44795 -10.35205 -10.33338 -10.26433 -10.26149 -10.25688 -10.23697 -10.23536 -10.23165 -10.22359 -10.20617 -10.20446 -10.17827 -10.17736 -10.15145 -10.15023 -7.94931 -5.91284 -5.90934 -5.90357 -1.33589 -1.27080 -1.24803 -1.24455 -1.21379 -1.13417 -1.04704 -0.99950 -0.96282 -0.86923 -0.84667 -0.80479 -0.78939 -0.77153 -0.75733 -0.74187 -0.71484 -0.71258 -0.68044 -0.67454 -0.64493 -0.61842 -0.61514 -0.61378 -0.60550 -0.59608 -0.58001 -0.56881 -0.56447 -0.55557 -0.54872 -0.53687 -0.51187 -0.50606 -0.49607 -0.49238 -0.48978 -0.48463 -0.47914 -0.46707 -0.45981 -0.45247 -0.45227 -0.44979 -0.44396 -0.43804 -0.43453 -0.43104 -0.43028 -0.42826 -0.41876 -0.41312 -0.40864 -0.40380 -0.39521 -0.38999 -0.38136 -0.37767 -0.36966 -0.36599 -0.35075 -0.34690 -0.33766 -0.33333 -0.33264 -0.32703 -0.31882 -0.30565 -0.29915 -0.29482 -0.28573 -0.24271 -0.07896 -0.06951 -0.03161 -0.01676 -0.00624 0.00249 0.01289 0.01680 0.02298 0.02786 0.02898 0.03254 0.03553 0.03979 0.04274 0.04716 0.05037 0.05462 0.05880 0.05997 0.06119 0.06613 0.06792 0.07693 0.07890 0.08319 0.08672 0.08717 0.08991 0.09737 0.10034 0.10451 0.10606 0.10651 0.10858 0.11337 0.11826 0.11835 0.12245 0.12382 0.12694 0.12950 0.13338 0.14144 0.14307 0.14403 0.14588 0.14691 0.15337 0.15511 0.15964 0.16185 0.16343 0.16657 0.16889 0.17253 0.17619 0.17965 0.18273 0.18431 0.18822 0.18883 0.19004 0.19430 0.19676 0.20114 0.20316 0.20483 0.20836 0.21190 0.21198 0.21880 0.22131 0.22260 0.22557 0.22886 0.23271 0.23489 0.23688 0.24217 0.24550 0.24816 0.24957 0.25193 0.25350 0.25842 0.25876 0.26463 0.26691 0.26735 0.27122 0.27573 0.28163 0.28456 0.28739 0.28847 0.29135 0.29401 0.29588 0.30131 0.30317 0.30656 0.31194 0.31297 0.31625 0.32166 0.32187 0.32864 0.33172 0.33827 0.33898 0.34013 0.35078 0.35261 0.35532 0.35843 0.35892 0.36236 0.36373 0.36866 0.37176 0.37923 0.38143 0.38192 0.38548 0.39037 0.39169 0.39432 0.40029 0.40266 0.41080 0.41448 0.41889 0.42373 0.43096 0.43760 0.43802 0.44233 0.44352 0.44988 0.45239 0.46048 0.47288 0.47524 0.48316 0.48612 0.49709 0.50193 0.50453 0.50827 0.51834 0.52094 0.52701 0.52998 0.53594 0.54069 0.54341 0.55406 0.56036 0.56385 0.56840 0.57506 0.57964 0.58563 0.59203 0.59521 0.59865 0.60778 0.60941 0.61857 0.62775 0.63217 0.64313 0.64874 0.65419 0.65617 0.66035 0.66905 0.67462 0.67690 0.68324 0.68742 0.68896 0.69673 0.69972 0.70637 0.70956 0.71223 0.71498 0.72131 0.72507 0.72869 0.73890 0.74170 0.74805 0.75242 0.75424 0.75797 0.76467 0.77086 0.77660 0.78025 0.78800 0.79332 0.79812 0.81243 0.81680 0.82665 0.83240 0.83928 0.84409 0.85615 0.86618 0.87735 0.89292 0.89453 0.90600 0.91165 0.91463 0.92913 0.93569 0.94491 0.95274 0.96388 0.97536 0.98270 0.98970 1.00195 1.00972 1.01717 1.02495 1.03500 1.04615 1.04921 1.05418 1.06756 1.07696 1.08527 1.09797 1.10192 1.11281 1.12102 1.12689 1.13197 1.14412 1.15290 1.17155 1.17497 1.17774 1.19261 1.20064 1.20527 1.23191 1.23828 1.25475 1.26126 1.26815 1.27233 1.28692 1.30756 1.32708 1.34314 1.34868 1.35137 1.35912 1.37209 1.38586 1.39604 1.40608 1.40836 1.41615 1.42648 1.43352 1.44171 1.44484 1.45028 1.45720 1.46214 1.47148 1.47439 1.47985 1.48504 1.48971 1.49548 1.49875 1.50603 1.50907 1.51427 1.52013 1.52439 1.53407 1.54239 1.54954 1.55240 1.56153 1.56421 1.57311 1.57786 1.58179 1.58682 1.59381 1.60318 1.60659 1.60954 1.61291 1.61924 1.62106 1.63296 1.63605 1.63814 1.64563 1.64823 1.65517 1.66199 1.66518 1.67194 1.68703 1.69263 1.69404 1.69969 1.70665 1.71213 1.72732 1.74153 1.74256 1.75454 1.76834 1.77494 1.77939 1.79030 1.79370 1.80191 1.81421 1.82087 1.82704 1.82980 1.83025 1.84997 1.86764 1.87882 1.88448 1.89063 1.90055 1.91348 1.92184 1.92752 1.94777 1.95072 1.95739 1.96719 1.97839 1.98359 1.98855 2.00060 2.01617 2.03570 2.04530 2.04919 2.05495 2.07428 2.08933 2.09792 2.10030 2.11103 2.11534 2.12455 2.13333 2.13755 2.16163 2.16213 2.17669 2.18360 2.20097 2.20969 2.22954 2.24009 2.24753 2.25325 2.27007 2.27645 2.30230 2.33787 2.35081 2.37063 2.38312 2.39687 2.40783 2.43565 2.45545 2.45700 2.46549 2.47581 2.49337 2.50191 2.51431 2.51967 2.52396 2.52723 2.53154 2.54797 2.55458 2.55916 2.57241 2.57846 2.59313 2.61006 2.62045 2.62400 2.63348 2.64236 2.65007 2.65385 2.65534 2.67533 2.70151 2.71032 2.73565 2.74380 2.75693 2.76839 2.77425 2.79143 2.79765 2.80777 2.82302 2.82889 2.83626 2.84202 2.85810 2.86173 2.87372 2.89110 2.89391 2.90689 2.91734 2.92108 2.93524 2.95034 2.96016 2.97332 2.98580 2.99819 3.00620 3.01138 3.03224 3.04951 3.06197 3.08418 3.10384 3.11062 3.12129 3.13834 3.17725 3.19339 3.21596 3.22660 3.24241 3.25558 3.25789 3.27161 3.28622 3.33279 3.35281 3.38367 3.39314 3.49951 3.54988 3.57230 3.58023 3.61592 3.62455 3.66115 3.68975 3.70570 3.71752 3.74095 3.75070 3.76012 3.76921 3.77304 3.78969 3.79336 3.79793 3.79949 3.80778 3.82940 3.83729 3.84373 3.84709 3.85084 3.86711 3.87618 3.88540 3.89968 3.90664 3.92098 3.93862 3.96686 4.01983 4.03633 4.05046 4.06002 4.08961 4.11143 4.12097 4.12443 4.14752 4.16503 4.18238 4.20024 4.26186 4.31535 4.31759 4.34656 4.43122 4.49309 4.53594 4.69332 4.76534 4.90140 4.91484 4.92442 4.94182 5.08471 5.15073 5.21195 5.26232 5.40721 5.61492 5.86481 6.33273 6.36238 6.37274 6.37988 6.38569 6.39091 6.39927 6.41384 6.46073 6.47236 6.48858 6.56772 6.70881 6.74737 6.76749 8.03083 17.36437 17.48953 17.53236 23.50722 23.61388 23.69069 23.83096 23.83317 23.85144 23.86708 23.87538 23.88982 23.92266 23.94281 23.98263 24.00192 24.00559 24.04067 24.07472 35.60988 35.68553 49.91070 50.00809 66.75473 66.76621 66.77116 66.82268 66.83165 189.22329 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251056 -0.100171 -0.041025 -0.077867 -0.095622 -0.133642 0.077392 -0.202333 0.102988 -0.067053 -0.593260 0.231904 0.530243 0.891783 0.761685 -1.386456 -0.650038 -0.652204 -0.171293 -0.659501 -0.501888 -0.183321 1.232321 -1.104673 0.105697 -0.233141 0.159374 0.207553 0.183410 0.152352 0.148023 0.155342 0.158613 0.159560 0.152684 0.235217 0.242604 0.192405 0.198295 0.248102 0.192199 0.189859 0.194936 -0.00000 1.3685 5.7081 0.1923 5.8730 -133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816 20.0696 -2.0327 -18.0369 8.1740 -10.0313 8.2816 31.0816 -34.4783 13.0742 -14.3641 73.6539 19.1057 3.5101 -24.5812 -2.7106 -20.6815 -5673.6229 -4031.4907 -1078.5739 13.2264 -121.6239 92.6372 28.3709 -25.4120 -11.9158 -1709.3136 -1390.8116 -859.6983 48.6616 2.7587 0.3621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-25T00:00:00.000 0 Wavefunction thiazopyr CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7903715 RMSD=6.729e-09 Dipole=0.6941227,-2.203222,-0.0543881 Quadrupole=14.9358631,-2.3363924,-12.5994707,-5.2541977,8.351956,6.4682428 PG=C01 [X(C16H17F5N2O2S1)] 0 2.9470977698 -0.8793685558 1.7878258904 0 1.5815136484 3.7265007926 -0.0139548807 0 2.9749529834 2.149910256 0.4864095913 0 2.3109190721 2.4038412256 -1.5691387643 0 -3.7592581193 1.6208391517 0.9491952766 0 -3.4010520997 2.1163576595 -1.1710701887 0 -3.5371805664 -0.8088733719 -0.5882778748 0 -2.9899481171 -1.4332842871 1.5075218015 0 -0.4565222546 2.0985945018 -0.0573098054 0 2.9630255597 -0.7429060877 -0.8542048768 0 -0.1461510794 -2.1834297547 0.4222079828 0 -0.7511311444 -2.9880877889 -0.7567145683 0 -0.2424427178 -0.6829587273 0.2778365259 0 0.9018600937 0.1226988045 0.1238089575 0 -1.4913020642 -0.0369068026 0.2649233609 0 0.727875843 1.5018652374 -0.0432734151 0 -0.6785694814 -4.4824322334 -0.4286372158 0 -0.0474535977 -2.6784306075 -2.0805983591 0 2.2608312155 -0.4854612577 0.1741967132 0 -1.5444187463 1.3477615213 0.0988324111 0 4.5750478168 -1.1429919273 0.9639029522 0 4.2185234847 -1.421701372 -0.5024657735 0 1.9014473642 2.4480575566 -0.2760874037 0 -2.7476494977 -0.8355778186 0.4795083809 0 -2.8274206468 2.1504890008 0.0848055222 0 -4.793290207 -1.532762934 -0.4862198813 0 0.8965699184 -2.4811924528 0.5312900938 0 -0.657125636 -2.4716412547 1.3441644705 0 -1.806814748 -2.7215184988 -0.8642387436 0 -1.2155241877 -4.7129857671 0.4962543966 0 0.3621804052 -4.8011513001 -0.3052895987 0 -1.1187929742 -5.0761632478 -1.2348968579 0 -0.5107693415 -3.238085822 -2.8981775917 0 1.0079257631 -2.9639088944 -2.0323748119 0 -0.1001045419 -1.615061267 -2.3306456593 0 5.0945002458 -1.9773199047 1.4324686564 0 5.1636172848 -0.2318880277 1.0762982697 0 5.0171395175 -1.0902113392 -1.166411241 0 4.0657095635 -2.4926667828 -0.6731045527 0 -2.6584199316 3.1918740437 0.3524457324 0 -4.5954419478 -2.5905930567 -0.3115879765 0 -5.2847691094 -1.3847100714 -1.444058305 0 -5.3918968718 -1.1180106037 0.3249745517 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9471,-.8794,1.7878;1.5815,3.7265,-.014;2.975,2.1499,.4864;2.3109,2.4038,-1.5691;-3.7593,1.6208,.9492;-3.4011,2.1164,-1.1711;-3.5372,-.8089,-.5883;-2.9899,-1.4333,1.5075;-.4565,2.0986,-.0573;2.963,-.7429,-.8542;-.1462,-2.1834,.4222;-.7511,-2.9881,-.7567;-.2424,-.683,.2778;.9019,.1227,.1238;-1.4913,-.0369,.2649;.7279,1.5019,-.0433;-.6786,-4.4824,-.4286;-.0475,-2.6784,-2.0806;2.2608,-.4855,.1742;-1.5444,1.3478,.0988;4.575,-1.143,.9639;4.2185,-1.4217,-.5025;1.9014,2.4481,-.2761;-2.7476,-.8356,.4795;-2.8274,2.1505,.0848;-4.7933,-1.5328,-.4862;.8966,-2.4812,.5313;-.6571,-2.4716,1.3442;-1.8068,-2.7215,-.8642;-1.2155,-4.713,.4963;.3622,-4.8012,-.3053;-1.1188,-5.0762,-1.2349;-.5108,-3.2381,-2.8982;1.0079,-2.9639,-2.0324;-.1001,-1.6151,-2.3306;5.0945,-1.9773,1.4325;5.1636,-.2319,1.0763;5.0171,-1.0902,-1.1664;4.0657,-2.4927,-.6731;-2.6584,3.1919,.3524;-4.5954,-2.5906,-.3116;-5.2848,-1.3847,-1.4441;-5.3919,-1.118,.325; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thiazopyr CONF3 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 708 A 682 A 682 1086 708 102 102 2801.4317452817 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 -0.0531904593 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.130815 0.000000 3.297119 2.162793 0.000000 4.738502 2.167962 2.175017 0.000000 7.206216 5.821109 6.770797 6.618319 0.000000 7.617641 5.362596 6.588005 5.733038 2.206666 0.000000 6.906280 6.862980 7.233066 6.744175 2.883859 2.985826 0.000000 5.969414 7.059500 7.032922 7.231083 3.198630 4.465850 2.254269 0.000000 4.884406 2.608745 3.474663 3.168207 3.485594 3.148179 4.269163 4.619644 0.000000 2.645601 4.752914 3.188381 3.292171 7.350418 6.984073 6.505978 6.441449 4.516910 0.000000 3.624041 6.172709 5.340716 5.571868 5.273018 5.623263 3.795994 3.134933 4.319954 3.656681 0.000000 4.959665 7.146931 6.467464 6.253726 5.762045 5.766206 3.541104 3.543513 5.142985 4.341118 1.550269 0.000000 3.534376 4.780721 4.291886 4.411271 4.257487 4.462322 3.409004 3.102241 2.809838 3.400020 1.510473 2.577340 0.000000 2.820654 3.669918 2.922119 3.170982 4.965049 4.915937 4.591294 4.413832 2.404614 2.440120 2.550607 3.631074 1.407920 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0.2545066 0.1565141 0.1124397 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= 682 RedAO= T EigKep= 1.05D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.32D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.79037147191 -1777.79037147 1 1.772207365084e+03 -9.790375690753e+03 3.438988508023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323604959 LenY= 11323102987 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7674 329.10 0.0023 0.000 102 103 0.70440 -1777.65192335 2 Singlet-A 4.0178 308.58 0.0082 0.000 102 104 0.70328 3 Singlet-A 4.7538 260.81 0.0025 0.000 98 103 -0.32616 100 103 -0.29068 101 103 0.53573 4 Singlet-A 4.9178 252.11 0.0082 0.000 98 103 0.21545 98 104 -0.10873 100 103 0.30016 101 103 0.21553 101 104 0.34093 102 105 0.39059 5 Singlet-A 4.9669 249.62 0.0076 0.000 98 103 0.20120 99 103 0.18926 100 103 0.29643 100 104 0.20025 101 103 0.36809 101 104 -0.30789 102 105 -0.19074 6 Singlet-A 5.0187 247.05 0.0314 0.000 99 103 0.33048 100 103 -0.14470 100 104 0.35631 101 103 -0.12230 101 104 -0.14976 102 105 0.38554 102 107 -0.15041 7 Singlet-A 5.0897 243.60 0.0224 0.000 98 104 -0.32524 99 103 0.38582 100 104 0.16070 101 104 0.33751 102 105 -0.26728 102 107 0.11908 8 Singlet-A 5.1641 240.09 0.0099 0.000 102 105 0.17906 102 106 -0.12146 102 107 0.64539 9 Singlet-A 5.2207 237.49 0.0110 0.000 98 104 0.43138 99 103 -0.14127 100 104 0.31759 101 104 0.33073 101 105 0.19958 102 105 -0.12201 10 Singlet-A 5.3324 232.51 0.0403 0.000 96 103 0.20076 97 103 -0.22281 98 103 0.43175 98 104 -0.11341 99 104 0.18393 100 103 -0.32048 100 106 0.15593 101 103 0.10632 PT17901.500S 2023-02-25T15:25:38.000 -88.86284 -24.72909 -24.72838 -24.72610 -24.70686 -24.70203 -19.19047 -19.13885 -14.35307 -14.32567 -10.44795 -10.35205 -10.33338 -10.26433 -10.26149 -10.25688 -10.23697 -10.23536 -10.23165 -10.22359 -10.20617 -10.20446 -10.17827 -10.17736 -10.15145 -10.15023 -7.94931 -5.91284 -5.90934 -5.90357 -1.33589 -1.27080 -1.24803 -1.24455 -1.21379 -1.13417 -1.04704 -0.99950 -0.96282 -0.86923 -0.84667 -0.80479 -0.78939 -0.77153 -0.75733 -0.74187 -0.71484 -0.71258 -0.68044 -0.67454 -0.64493 -0.61842 -0.61514 -0.61378 -0.60550 -0.59608 -0.58001 -0.56881 -0.56447 -0.55557 -0.54872 -0.53687 -0.51187 -0.50606 -0.49607 -0.49238 -0.48978 -0.48463 -0.47914 -0.46707 -0.45981 -0.45247 -0.45227 -0.44979 -0.44396 -0.43804 -0.43453 -0.43104 -0.43028 -0.42826 -0.41876 -0.41312 -0.40864 -0.40380 -0.39521 -0.38999 -0.38136 -0.37767 -0.36966 -0.36599 -0.35075 -0.34690 -0.33766 -0.33333 -0.33264 -0.32703 -0.31882 -0.30565 -0.29915 -0.29482 -0.28573 -0.24271 -0.07896 -0.06951 -0.03161 -0.01676 -0.00624 0.00249 0.01289 0.01680 0.02298 0.02786 0.02898 0.03254 0.03553 0.03979 0.04274 0.04716 0.05037 0.05462 0.05880 0.05997 0.06119 0.06613 0.06792 0.07693 0.07890 0.08319 0.08672 0.08717 0.08991 0.09737 0.10034 0.10451 0.10606 0.10651 0.10858 0.11337 0.11826 0.11835 0.12245 0.12382 0.12694 0.12950 0.13338 0.14144 0.14307 0.14403 0.14588 0.14691 0.15337 0.15511 0.15964 0.16185 0.16343 0.16657 0.16889 0.17253 0.17619 0.17965 0.18273 0.18431 0.18822 0.18883 0.19004 0.19430 0.19676 0.20114 0.20316 0.20483 0.20836 0.21190 0.21198 0.21880 0.22131 0.22260 0.22557 0.22886 0.23271 0.23489 0.23688 0.24217 0.24550 0.24816 0.24957 0.25193 0.25350 0.25842 0.25876 0.26463 0.26691 0.26735 0.27122 0.27573 0.28163 0.28456 0.28739 0.28847 0.29135 0.29401 0.29588 0.30131 0.30317 0.30656 0.31194 0.31297 0.31625 0.32166 0.32187 0.32864 0.33172 0.33827 0.33898 0.34013 0.35078 0.35261 0.35532 0.35843 0.35892 0.36236 0.36373 0.36866 0.37176 0.37923 0.38143 0.38192 0.38548 0.39037 0.39169 0.39432 0.40029 0.40266 0.41080 0.41448 0.41889 0.42373 0.43096 0.43760 0.43802 0.44233 0.44352 0.44988 0.45239 0.46048 0.47288 0.47524 0.48316 0.48612 0.49709 0.50193 0.50453 0.50827 0.51834 0.52094 0.52701 0.52998 0.53594 0.54069 0.54341 0.55406 0.56036 0.56385 0.56840 0.57506 0.57964 0.58563 0.59203 0.59521 0.59865 0.60778 0.60941 0.61857 0.62775 0.63217 0.64313 0.64874 0.65419 0.65617 0.66035 0.66905 0.67462 0.67690 0.68324 0.68742 0.68896 0.69673 0.69972 0.70637 0.70956 0.71223 0.71498 0.72131 0.72507 0.72869 0.73890 0.74170 0.74805 0.75242 0.75424 0.75797 0.76467 0.77086 0.77660 0.78025 0.78800 0.79332 0.79812 0.81243 0.81680 0.82665 0.83240 0.83928 0.84409 0.85615 0.86618 0.87735 0.89292 0.89453 0.90600 0.91165 0.91463 0.92913 0.93569 0.94491 0.95274 0.96388 0.97536 0.98270 0.98970 1.00195 1.00972 1.01717 1.02495 1.03500 1.04615 1.04921 1.05418 1.06756 1.07696 1.08527 1.09797 1.10192 1.11281 1.12102 1.12689 1.13197 1.14412 1.15290 1.17155 1.17497 1.17774 1.19261 1.20064 1.20527 1.23191 1.23828 1.25475 1.26126 1.26815 1.27233 1.28692 1.30756 1.32708 1.34314 1.34868 1.35137 1.35912 1.37209 1.38586 1.39604 1.40608 1.40836 1.41615 1.42648 1.43352 1.44171 1.44484 1.45028 1.45720 1.46214 1.47148 1.47439 1.47985 1.48504 1.48971 1.49548 1.49875 1.50603 1.50907 1.51427 1.52013 1.52439 1.53407 1.54239 1.54954 1.55240 1.56153 1.56421 1.57311 1.57786 1.58179 1.58682 1.59381 1.60318 1.60659 1.60954 1.61291 1.61924 1.62106 1.63296 1.63605 1.63814 1.64563 1.64823 1.65517 1.66199 1.66518 1.67194 1.68703 1.69263 1.69404 1.69969 1.70665 1.71213 1.72732 1.74153 1.74256 1.75454 1.76834 1.77494 1.77939 1.79030 1.79370 1.80191 1.81421 1.82087 1.82704 1.82980 1.83025 1.84997 1.86764 1.87882 1.88448 1.89063 1.90055 1.91348 1.92184 1.92752 1.94777 1.95072 1.95739 1.96719 1.97839 1.98359 1.98855 2.00060 2.01617 2.03570 2.04530 2.04919 2.05495 2.07428 2.08933 2.09792 2.10030 2.11103 2.11534 2.12455 2.13333 2.13755 2.16163 2.16213 2.17669 2.18360 2.20097 2.20969 2.22954 2.24009 2.24753 2.25325 2.27007 2.27645 2.30230 2.33787 2.35081 2.37063 2.38312 2.39687 2.40783 2.43565 2.45545 2.45700 2.46549 2.47581 2.49337 2.50191 2.51431 2.51967 2.52396 2.52723 2.53154 2.54797 2.55458 2.55916 2.57241 2.57846 2.59313 2.61006 2.62045 2.62400 2.63348 2.64236 2.65007 2.65385 2.65534 2.67533 2.70151 2.71032 2.73565 2.74380 2.75693 2.76839 2.77425 2.79143 2.79765 2.80777 2.82302 2.82889 2.83626 2.84202 2.85810 2.86173 2.87372 2.89110 2.89391 2.90689 2.91734 2.92108 2.93524 2.95034 2.96016 2.97332 2.98580 2.99819 3.00620 3.01138 3.03224 3.04951 3.06197 3.08418 3.10384 3.11062 3.12129 3.13834 3.17725 3.19339 3.21596 3.22660 3.24241 3.25558 3.25789 3.27161 3.28622 3.33279 3.35281 3.38367 3.39314 3.49951 3.54988 3.57230 3.58023 3.61592 3.62455 3.66115 3.68975 3.70570 3.71752 3.74095 3.75070 3.76012 3.76921 3.77304 3.78969 3.79336 3.79793 3.79949 3.80778 3.82940 3.83729 3.84373 3.84709 3.85084 3.86711 3.87618 3.88540 3.89968 3.90664 3.92098 3.93862 3.96686 4.01983 4.03633 4.05046 4.06002 4.08961 4.11143 4.12097 4.12443 4.14752 4.16503 4.18238 4.20024 4.26186 4.31535 4.31759 4.34656 4.43122 4.49309 4.53594 4.69332 4.76534 4.90140 4.91484 4.92442 4.94182 5.08471 5.15073 5.21195 5.26232 5.40721 5.61492 5.86481 6.33273 6.36238 6.37274 6.37988 6.38569 6.39091 6.39927 6.41384 6.46073 6.47236 6.48858 6.56772 6.70881 6.74737 6.76749 8.03083 17.36437 17.48953 17.53236 23.50722 23.61388 23.69069 23.83096 23.83317 23.85144 23.86708 23.87538 23.88982 23.92266 23.94281 23.98263 24.00192 24.00559 24.04067 24.07472 35.60988 35.68553 49.91070 50.00809 66.75473 66.76621 66.77116 66.82268 66.83165 189.22329 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.251056 -0.100171 -0.041025 -0.077867 -0.095622 -0.133642 0.077392 -0.202333 0.102988 -0.067053 -0.593260 0.231904 0.530243 0.891783 0.761685 -1.386456 -0.650038 -0.652204 -0.171293 -0.659501 -0.501888 -0.183321 1.232321 -1.104673 0.105697 -0.233141 0.159374 0.207553 0.183410 0.152352 0.148023 0.155342 0.158613 0.159560 0.152684 0.235217 0.242604 0.192405 0.198295 0.248102 0.192199 0.189859 0.194936 -0.00000 1.3685 5.7081 0.1923 5.8730 -133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816 20.0696 -2.0327 -18.0369 8.1740 -10.0313 8.2816 31.0816 -34.4783 13.0742 -14.3641 73.6539 19.1057 3.5101 -24.5812 -2.7106 -20.6815 -5673.6229 -4031.4907 -1078.5739 13.2264 -121.6239 92.6372 28.3709 -25.4120 -11.9158 -1709.3136 -1390.8116 -859.6983 48.6616 2.7587 0.3621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-25T00:00:00.000 0 Electronic spectrum thiazopyr CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7903715 RMSD=6.575e-09 PG=C01 [X(C16H17F5N2O2S1)] 0 2.9470977698 -0.8793685558 1.7878258904 0 1.5815136484 3.7265007926 -0.0139548807 0 2.9749529834 2.149910256 0.4864095913 0 2.3109190721 2.4038412256 -1.5691387643 0 -3.7592581193 1.6208391517 0.9491952766 0 -3.4010520997 2.1163576595 -1.1710701887 0 -3.5371805664 -0.8088733719 -0.5882778748 0 -2.9899481171 -1.4332842871 1.5075218015 0 -0.4565222546 2.0985945018 -0.0573098054 0 2.9630255597 -0.7429060877 -0.8542048768 0 -0.1461510794 -2.1834297547 0.4222079828 0 -0.7511311444 -2.9880877889 -0.7567145683 0 -0.2424427178 -0.6829587273 0.2778365259 0 0.9018600937 0.1226988045 0.1238089575 0 -1.4913020642 -0.0369068026 0.2649233609 0 0.727875843 1.5018652374 -0.0432734151 0 -0.6785694814 -4.4824322334 -0.4286372158 0 -0.0474535977 -2.6784306075 -2.0805983591 0 2.2608312155 -0.4854612577 0.1741967132 0 -1.5444187463 1.3477615213 0.0988324111 0 4.5750478168 -1.1429919273 0.9639029522 0 4.2185234847 -1.421701372 -0.5024657735 0 1.9014473642 2.4480575566 -0.2760874037 0 -2.7476494977 -0.8355778186 0.4795083809 0 -2.8274206468 2.1504890008 0.0848055222 0 -4.793290207 -1.532762934 -0.4862198813 0 0.8965699184 -2.4811924528 0.5312900938 0 -0.657125636 -2.4716412547 1.3441644705 0 -1.806814748 -2.7215184988 -0.8642387436 0 -1.2155241877 -4.7129857671 0.4962543966 0 0.3621804052 -4.8011513001 -0.3052895987 0 -1.1187929742 -5.0761632478 -1.2348968579 0 -0.5107693415 -3.238085822 -2.8981775917 0 1.0079257631 -2.9639088944 -2.0323748119 0 -0.1001045419 -1.615061267 -2.3306456593 0 5.0945002458 -1.9773199047 1.4324686564 0 5.1636172848 -0.2318880277 1.0762982697 0 5.0171395175 -1.0902113392 -1.166411241 0 4.0657095635 -2.4926667828 -0.6731045527 0 -2.6584199316 3.1918740437 0.3524457324 0 -4.5954419478 -2.5905930567 -0.3115879765 0 -5.2847691094 -1.3847100714 -1.444058305 0 -5.3918968718 -1.1180106037 0.3249745517 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] 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 0 379.24041599999975 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiazopyr CONF3 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1331 A 1175 A 1175 1709 1331 102 102 2801.4317452817 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 -0.0531904593 PCM SMD-Coulomb. 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9493,.9884,-1.65;1.8164,-3.6964,.1093;3.1213,-2.029,-.3322;2.3777,-2.3235,1.6904;-3.6031,-1.9639,-1.1207;-3.3146,-2.4291,1.017;-3.6222,.4786,.4124;-3.0184,1.1346,-1.6581;-.3279,-2.2119,.0458;2.8469,.859,.9905;-.2882,2.0803,-.4416;-1.003,2.8441,.7025;-.2886,.577,-.2938;.8994,-.1479,-.0806;-1.4895,-.1531,-.3374;.8122,-1.5354,.0854;-1.017,4.3392,.3702;-.3446,2.5862,2.0603;2.2144,.5518,-.069;-1.4558,-1.5378,-.1665;4.5137,1.3648,-.7503;4.0686,1.6215,.6957;2.0352,-2.3984,.3795;-2.7857,.5571,-.6164;-2.68,-2.4266,-.2097;-4.9184,1.1145,.2462;.7357,2.4486,-.5021;-.7726,2.3308,-1.3886;-2.042,2.506,.7607;-1.5232,4.5304,-.5807;.0042,4.7282,.2952;-1.5352,4.9031,1.1511;-.884,3.1146,2.8517;.6899,2.9433,2.0613;-.3364,1.5223,2.3134;4.9969,2.2318,-1.1979;5.1679,.4959,-.8293;4.855,1.347,1.3991;3.8348,2.6799,.853;-2.4275,-3.4545,-.4632;-4.7852,2.183,.0755;-5.4443,.9351,1.1801;-5.4474,.6579,-.5905; 0.2545066 0.1565141 0.1124397 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= 1175 RedAO= T EigKep= 1.24D-06 NBF= 1175 NBsUse= 1169 1.00D-06 EigRej= 6.55D-07 NBFU= 1169 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= 1320 1320 1320 1320 1320 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.79461512930 -1777.83958694172 -0.044971812415 -1777.88469701478 -0.045110073064 -1777.88543498668 -0.000737971895 -1777.88550702748 -0.000072040801 -1777.88551294410 -0.000005916620 -1777.88551493951 -0.000001995414 -1777.88551497767 -0.000000038154 -1777.88551498878 -0.000000011111 -1777.88551498916 -0.000000000379 -1777.88551498934 -0.000000000182 -1777.88551498944 -0.000000000099 -1777.88551499 12 1.771741901024e+03 -9.790610547138e+03 3.439593684950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321055055 LenY= 11319282163 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. PT19156.100S 2023-02-25T16:05:35.000 -88.86180 -24.72667 -24.72594 -24.72384 -24.70552 -24.70095 -19.18917 -19.13637 -14.35014 -14.32373 -10.44241 -10.34824 -10.32919 -10.26035 -10.25890 -10.25318 -10.23424 -10.23221 -10.22849 -10.22134 -10.20421 -10.20245 -10.17646 -10.17616 -10.15030 -10.14907 -7.94718 -5.91046 -5.90715 -5.90219 -1.32954 -1.26638 -1.24307 -1.23974 -1.21035 -1.12960 -1.04274 -0.99496 -0.95884 -0.86600 -0.84281 -0.80336 -0.78637 -0.76825 -0.75426 -0.73880 -0.71187 -0.71045 -0.67988 -0.67088 -0.64191 -0.61620 -0.61140 -0.61003 -0.60278 -0.59294 -0.57767 -0.56634 -0.56203 -0.55336 -0.54602 -0.53387 -0.50946 -0.50384 -0.49413 -0.49047 -0.48752 -0.48291 -0.47737 -0.46582 -0.45814 -0.45068 -0.45060 -0.44848 -0.44273 -0.43623 -0.43326 -0.42963 -0.42841 -0.42701 -0.41751 -0.41096 -0.40682 -0.40208 -0.39417 -0.38836 -0.38095 -0.37632 -0.36903 -0.36406 -0.34928 -0.34595 -0.33629 -0.33276 -0.33174 -0.32569 -0.31775 -0.30362 -0.29753 -0.29292 -0.28430 -0.24228 -0.07703 -0.06794 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0.84727 0.85345 0.85789 0.86725 0.87550 0.88010 0.88432 0.89081 0.89193 0.89591 0.90649 0.91240 0.91548 0.92021 0.92628 0.93412 0.93810 0.94310 0.94706 0.95310 0.95625 0.96980 0.97351 0.97833 0.98138 0.99053 0.99772 1.00302 1.00857 1.01476 1.01684 1.02441 1.02581 1.03356 1.04379 1.04973 1.05615 1.06197 1.06819 1.07332 1.07640 1.08216 1.08898 1.09472 1.09602 1.09959 1.10365 1.10652 1.11349 1.11865 1.12232 1.12413 1.12732 1.13334 1.13619 1.13921 1.14151 1.15134 1.15426 1.15900 1.16398 1.16907 1.17233 1.17916 1.18289 1.18946 1.19440 1.19578 1.19989 1.20509 1.21257 1.21739 1.22139 1.22815 1.23071 1.23575 1.23637 1.24116 1.24798 1.25130 1.25634 1.26015 1.26143 1.27063 1.27206 1.27732 1.28277 1.28768 1.29221 1.29711 1.30758 1.30865 1.31311 1.31779 1.32322 1.32886 1.32989 1.33379 1.33946 1.34162 1.34738 1.35133 1.35503 1.35999 1.36778 1.37068 1.37162 1.37734 1.38280 1.38424 1.39290 1.39676 1.40221 1.40556 1.40606 1.41497 1.41718 1.42380 1.42556 1.42869 1.43161 1.43588 1.44250 1.44667 1.44756 1.45301 1.45638 1.45868 1.46086 1.46701 1.47159 1.47316 1.48079 1.48487 1.48584 1.49584 1.49707 1.49953 1.51081 1.51207 1.51578 1.51866 1.52068 1.52629 1.53328 1.53406 1.54345 1.54661 1.55218 1.55394 1.56141 1.56493 1.57125 1.57397 1.57772 1.58481 1.58996 1.59955 1.60068 1.61013 1.61640 1.61838 1.62377 1.62888 1.63649 1.64135 1.64267 1.65089 1.65906 1.66366 1.66967 1.68264 1.68478 1.69575 1.70055 1.70360 1.71093 1.71224 1.71804 1.72728 1.73592 1.74550 1.75115 1.75479 1.76481 1.76942 1.77133 1.78637 1.79014 1.79998 1.80814 1.82114 1.83155 1.83825 1.84073 1.85244 1.85504 1.85805 1.86257 1.86997 1.87424 1.88426 1.89207 1.89421 1.90611 1.90983 1.92197 1.92374 1.93583 1.94339 1.95030 1.95498 1.96156 1.96569 1.97235 1.97825 1.98630 1.99167 2.00548 2.01223 2.01755 2.02416 2.03259 2.03821 2.04202 2.05524 2.06237 2.06917 2.07834 2.08797 2.09131 2.10031 2.10516 2.10970 2.11928 2.13001 2.13449 2.13766 2.14208 2.15013 2.15886 2.16891 2.17342 2.18368 2.18742 2.18822 2.20176 2.21173 2.21784 2.23314 2.23487 2.24024 2.25219 2.26376 2.26774 2.28088 2.29002 2.29638 2.29908 2.31305 2.31477 2.31852 2.33358 2.33969 2.35326 2.36439 2.36605 2.38421 2.38901 2.41020 2.41647 2.42140 2.43636 2.43843 2.45576 2.47370 2.47967 2.48914 2.50717 2.52770 2.53447 2.55006 2.55256 2.56954 2.58435 2.59495 2.61351 2.61750 2.63604 2.65788 2.66582 2.67631 2.70291 2.72480 2.73030 2.73941 2.74749 2.75903 2.77991 2.78449 2.79047 2.79869 2.80754 2.81383 2.81578 2.82997 2.83525 2.85124 2.85991 2.86778 2.88010 2.89181 2.90096 2.90384 2.91417 2.92368 2.92985 2.93118 2.93982 2.95409 2.95499 2.96590 2.96755 2.97871 2.98241 2.98737 2.99596 3.01077 3.02754 3.03275 3.03351 3.04857 3.05174 3.05936 3.06622 3.07131 3.08145 3.08394 3.09614 3.10529 3.10820 3.11172 3.12196 3.13035 3.13202 3.14562 3.14985 3.15286 3.16893 3.17154 3.17820 3.18108 3.19189 3.19603 3.20045 3.20694 3.21384 3.22421 3.22749 3.23211 3.23670 3.24292 3.24940 3.25402 3.26602 3.27039 3.27919 3.28439 3.28874 3.29030 3.30340 3.30926 3.31998 3.32497 3.32570 3.34087 3.35007 3.35616 3.36536 3.37248 3.38672 3.39317 3.39985 3.40583 3.41620 3.42311 3.43198 3.44750 3.45231 3.45948 3.46710 3.48299 3.48813 3.49514 3.50576 3.51068 3.51872 3.53056 3.53460 3.53892 3.54506 3.55661 3.56273 3.57353 3.57900 3.59113 3.60191 3.61511 3.61887 3.62407 3.63442 3.64125 3.64873 3.66444 3.67211 3.68307 3.69618 3.70260 3.70868 3.71763 3.72833 3.74484 3.74980 3.75494 3.76648 3.78731 3.79450 3.80265 3.81550 3.83644 3.85681 3.86084 3.86929 3.88427 3.88886 3.90168 3.90734 3.91799 3.92246 3.93982 3.94250 3.95919 3.96579 3.97155 3.99361 4.01316 4.02222 4.04145 4.04570 4.05033 4.06527 4.10086 4.10947 4.11637 4.12614 4.14365 4.15756 4.17581 4.17968 4.18996 4.19494 4.20906 4.22823 4.24398 4.26135 4.28021 4.28418 4.29000 4.29979 4.30705 4.31550 4.31941 4.32975 4.34008 4.35920 4.37075 4.37413 4.37748 4.38645 4.38782 4.39316 4.42071 4.42487 4.42622 4.43364 4.44017 4.44840 4.46023 4.46940 4.47678 4.48044 4.49492 4.51437 4.51755 4.53098 4.54193 4.54522 4.55080 4.55594 4.57822 4.58298 4.59280 4.59752 4.60218 4.61117 4.61869 4.62966 4.64922 4.65590 4.66572 4.67175 4.67375 4.68792 4.69720 4.70642 4.71122 4.72017 4.72427 4.72794 4.73618 4.73977 4.74369 4.75482 4.75699 4.76496 4.76927 4.77988 4.78795 4.79704 4.80605 4.81370 4.81995 4.82745 4.83594 4.84218 4.86222 4.86440 4.87641 4.87792 4.89288 4.90966 4.91272 4.91535 4.92216 4.93632 4.94677 4.97880 4.98070 5.00011 5.01413 5.02746 5.06623 5.09018 5.10842 5.11522 5.12342 5.14053 5.14747 5.15178 5.17462 5.18190 5.19258 5.21126 5.22461 5.26878 5.29315 5.34891 5.35355 5.38555 5.39745 5.42998 5.44825 5.46052 5.48507 5.50856 5.52098 5.54154 5.55190 5.56692 5.60029 5.62474 5.63184 5.65243 5.66748 5.68642 5.70883 5.71987 5.75356 5.76986 5.78828 5.80904 5.81652 5.82931 5.83222 5.84461 5.85202 5.85313 5.88012 5.89898 5.91128 5.96305 6.05735 6.13626 6.17632 6.20367 6.35704 6.37435 6.42512 6.49293 6.50235 6.52715 6.53429 6.53998 6.54133 6.54508 6.55881 6.56878 6.59077 6.59609 6.60218 6.61418 6.61984 6.62402 6.62531 6.63507 6.63876 6.65628 6.66303 6.67300 6.70295 6.70487 6.72261 6.73003 6.74344 6.75190 6.76669 6.77446 6.79413 6.80778 6.82405 6.84875 6.85278 6.86554 6.88641 6.89898 6.90840 6.92889 6.95026 6.99111 7.05968 7.07237 7.09779 7.14441 7.18532 7.20048 7.20834 7.22958 7.25681 7.26975 7.27489 7.28240 7.29391 7.31061 7.31680 7.31854 7.33553 7.33664 7.35875 7.36319 7.37279 7.38121 7.40059 7.42012 7.43119 7.43506 7.44191 7.44827 7.45682 7.47949 7.49016 7.49716 7.52142 7.53373 7.54645 7.57112 7.59691 7.61213 7.61843 7.63833 7.64846 7.66306 7.67336 7.69473 7.70920 7.71038 7.73676 7.74293 7.76429 7.77996 7.78937 7.81810 7.83286 7.85506 7.88771 7.89532 7.90878 7.93378 7.94460 7.95766 7.96297 7.97101 8.00523 8.01976 8.02766 8.06917 8.11344 8.12283 8.13879 8.15982 8.18610 8.21735 8.24211 8.26133 8.26788 8.29172 8.32003 8.36905 8.38400 8.40133 8.46293 8.49870 8.52705 8.57322 8.61620 8.71090 8.89484 8.92046 8.96057 8.99779 9.01114 9.09829 9.16154 10.38789 10.43400 10.51487 10.54083 10.70231 10.72829 11.12751 11.20687 11.34277 11.51742 14.40755 14.44048 14.45814 14.47594 14.55637 14.68252 14.77919 14.94454 15.08738 15.23437 17.57345 17.94480 17.98753 19.29639 19.31465 19.32323 19.32793 19.34948 19.35335 19.36019 19.36896 19.36962 19.38149 19.38974 19.39546 19.40599 19.40887 19.43613 19.45188 19.45755 19.46171 19.47051 19.47464 19.62623 19.68496 19.79075 19.85258 19.88074 24.24607 24.30568 24.31925 24.33825 24.39208 24.42041 24.43525 24.44564 24.52817 24.54641 24.88630 25.02555 25.12182 25.13795 25.38491 25.58771 36.34393 36.34948 50.25721 50.51000 66.99842 67.02132 67.03721 67.05819 67.06581 189.57263 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 F F O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.521498 -0.505280 -0.452019 -0.468122 -0.458022 -0.460868 -0.465026 -0.797659 -1.312426 -0.898989 -0.314013 -0.418691 0.727644 0.921743 0.100697 -0.581763 -0.370572 -0.586597 0.323933 0.270652 -0.250225 0.198392 1.925918 0.529332 0.930922 -0.099944 0.202762 0.196853 0.236966 0.154884 0.157363 0.155981 0.159399 0.177493 0.150635 0.182166 0.193237 0.165621 0.175173 0.193420 0.182872 0.172304 0.175351 -0.00000 1.3368 5.5364 0.2689 5.7019 -132.8392 -155.0338 -170.2523 8.1327 -10.3077 8.1615 19.8693 -2.3254 -17.5439 8.1327 -10.3077 8.1615 29.9006 -36.8873 13.0188 -13.7466 69.4411 19.6826 3.4508 -25.5456 -2.5866 -20.5232 -5673.1392 -4022.3351 -1073.8511 16.2059 -124.8975 88.8212 26.9014 -24.2106 -13.7439 -1708.6072 -1382.3133 -856.3845 48.5050 1.8563 0.5991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-25T00:00:00.000 0 Single Point thiazopyr CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.885515 RMSD=4.689e-09 Dipole=0.6784961,-2.1365253,-0.084964 Quadrupole=14.7633546,-2.5486877,-12.214667,-5.2165279,8.5373388,6.3917621 PG=C01 [X(C16H17F5N2O2S1)] 0 2.9470977698 -0.8793685558 1.7878258904 0 1.5815136484 3.7265007926 -0.0139548807 0 2.9749529834 2.149910256 0.4864095913 0 2.3109190721 2.4038412256 -1.5691387643 0 -3.7592581193 1.6208391517 0.9491952766 0 -3.4010520997 2.1163576595 -1.1710701887 0 -3.5371805664 -0.8088733719 -0.5882778748 0 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