Gaussian 16 GINC-ESTREMERA APULGAR Optimization bensulide CONF321 water EM64L-G16RevC.01 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 682 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C14H24NO4PS3)] C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 373.3228609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8629,.7563,1.0849;1.7628,1.9691,.6511;3.8257,-.5508,.8063;2.0037,-.0762,.3902;1.4679,-.4443,-1.0701;.8573,-.7475,1.2777;-3.842,1.8193,.9123;-3.164,-.3605,1.9685;-1.4981,1.4508,1.6848;-.9411,2.6334,1.045;.1091,2.3837,-.0244;2.2505,-.2197,-2.2744;1.0451,-1.9974,2.0022;-2.4888,.1029,-.5199;1.6834,.9651,-3.0243;2.2065,-1.5035,-3.0721;.9611,-3.1762,1.0577;-.0091,-2.0266,3.0829;-1.9163,-1.159,-.6116;-2.7232,.8773,-1.6492;-1.5624,-1.6475,-1.8586;-2.3634,.3751,-2.8909;-1.7821,-.8814,-2.9955;-.5312,3.2725,1.827;-1.7546,3.205,.5988;-.1938,1.6286,-.7474;.2649,3.3086,-.5796;3.2848,-.0112,-1.9857;2.0359,-1.9684,2.4622;-.8163,.7622,1.992;2.2488,1.1148,-3.9443;1.7566,1.8842,-2.4426;.6388,.8028,-3.2938;1.1871,-1.7509,-3.3732;2.8053,-1.3924,-3.9761;2.6138,-2.3386,-2.5015;1.0998,-4.098,1.623;1.7395,-3.1441,.2942;-.0096,-3.2298,.5633;-1.0153,-2.0586,2.6638;.1288,-2.9192,3.6927;.0701,-1.1598,3.7397;-1.7521,-1.7648,.2689;-3.1752,1.8568,-1.5738;-1.1118,-2.6276,-1.9395;-2.5406,.9677,-3.778;-1.5001,-1.2654,-3.9669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5097540/Gau-32832.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5097540/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/wate #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 bensulide CONF321 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4554 1.4556 1.6447 1.7726 2.0759 1.8339 1.9282 1.5984 1.5976 1.4537 1.4569 1.4554 1.0166 1.5195 1.0899 1.0898 1.0884 1.0899 1.5125 1.5121 1.0939 1.5128 1.5099 1.0928 1.3888 1.3892 1.0902 1.0902 1.091 1.0913 1.0899 1.0903 1.0902 1.0908 1.0907 1.0905 1.0899 1.0904 1.3853 1.0812 1.3869 1.0813 1.3883 1.0818 1.3885 1.0814 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 119.5479 107.042 107.6866 105.9154 108.087 108.1072 106.3281 108.9678 107.625 105.1227 117.2049 117.0512 99.7989 122.7419 122.9723 120.0247 112.3826 115.2442 116.1318 107.7599 108.6923 109.9578 108.2955 105.4822 113.6498 109.8 104.5102 112.9052 108.5381 106.864 109.2643 106.8722 108.6511 113.1192 109.6322 109.1828 110.537 106.4084 107.6585 113.1479 109.5037 109.407 118.7936 119.6624 121.4953 109.3612 111.7627 111.3988 107.4412 107.973 108.7536 111.4178 109.573 111.3044 107.9078 108.6422 107.8699 109.1477 111.9927 111.758 107.2802 107.8587 108.6221 111.6988 109.1454 111.4152 107.9182 108.776 107.7473 119.0193 121.1948 119.7837 118.8299 121.2466 119.9233 120.1457 119.547 120.3071 120.2466 119.5716 120.1816 120.2601 119.8783 119.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -49.7613 169.8212 -178.3529 41.2295 65.9955 -74.4221 -160.4516 22.0491 -30.0101 152.4906 84.2134 -93.2859 170.7851 42.7294 -62.9846 104.3418 -23.1937 -137.5031 79.2601 -43.886 -171.3097 -144.0678 -22.9997 104.5268 -106.0677 131.2048 13.5098 -77.4618 159.3135 42.1034 -91.9926 144.2039 30.3586 47.3608 -76.4427 169.712 -77.5571 48.3508 166.6356 45.1003 171.0081 -70.707 159.883 -74.2092 44.0757 -178.1588 63.0018 -58.885 -59.2438 -178.0832 60.0299 62.8712 -55.9682 -177.8551 62.2122 -178.4459 -59.2223 -58.0765 61.2654 -179.511 179.5575 -61.1006 58.123 -179.7383 61.6188 -60.5218 -60.5144 -179.1573 58.7021 61.8154 -56.8276 -178.9681 64.1047 -176.643 -57.7774 -57.4708 61.7815 -179.3529 -179.8545 -60.6022 58.2634 -176.8974 3.6426 0.5542 -178.9059 176.8649 -2.9776 -0.5649 179.5926 -0.1064 179.7327 179.3614 -0.7995 0.1294 179.9851 179.974 -0.1703 -0.3181 179.7433 179.844 -0.0946 0.3064 -179.755 -179.5484 0.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 705 A 682 A 1076 705 3043.4406653642 47 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= 1.08D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 Berny optimization. local minimum Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00453 0.00495 0.00558 0.00564 0.00620 0.00623 0.00821 0.01233 0.01373 0.01741 0.02041 0.02142 0.02245 0.02247 0.02255 0.02256 0.02280 0.02299 0.02491 0.02962 0.03311 0.03650 0.04017 0.04129 0.04441 0.05169 0.05317 0.05383 0.05442 0.05647 0.05750 0.05761 0.05786 0.05895 0.05932 0.05950 0.05963 0.06643 0.07849 0.08095 0.08849 0.10013 0.10069 0.11031 0.11787 0.13058 0.13155 0.13755 0.14158 0.15144 0.15417 0.15619 0.15869 0.15949 0.15968 0.15990 0.15995 0.16000 0.16002 0.16004 0.16007 0.16013 0.16021 0.16051 0.16093 0.16104 0.16206 0.16497 0.17044 0.18233 0.18566 0.18858 0.19711 0.20210 0.21568 0.22022 0.22153 0.23095 0.23341 0.23692 0.24310 0.24955 0.25998 0.26633 0.28454 0.29069 0.30309 0.30874 0.30966 0.31249 0.31584 0.32438 0.34239 0.34398 0.34502 0.34625 0.34676 0.34740 0.34769 0.34783 0.34789 0.34801 0.34812 0.34827 0.34835 0.34847 0.35013 0.35030 0.35125 0.35166 0.35527 0.35770 0.35814 0.35828 0.35894 0.36906 0.37857 0.38212 0.39652 0.41386 0.43333 0.43644 0.44887 0.47381 0.47577 0.47882 0.48321 0.50631 0.52220 0.55849 0.85041 0.93544 1.15077 2.68005 -3.51637663e-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 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78081 2.77895 3.15048 3.38835 3.98667 3.51019 3.70181 3.04050 3.04709 2.80177 2.81841 2.78991 1.93287 2.88064 2.06157 2.06180 2.05725 2.06178 2.86579 2.86462 2.06442 2.86790 2.85980 2.06322 2.63266 2.63557 2.06593 2.06248 2.06329 2.06485 2.06562 2.06378 2.06610 2.06246 2.06138 2.06217 2.06527 2.06377 2.62952 2.04307 2.63189 2.04514 2.63560 2.04684 2.63718 2.04729 2.04764 2.08132 1.86213 1.88238 1.84232 1.88314 1.90784 1.82226 1.92507 1.87471 1.82245 2.04125 2.03750 1.74113 2.15389 2.14776 2.07263 1.91619 1.99598 2.01942 1.87092 1.88680 1.92633 1.89513 1.85843 1.98953 1.89829 1.81447 1.96760 1.90266 1.88237 1.88938 1.85028 1.87989 1.99025 1.92781 1.92126 1.93256 1.83634 1.84979 1.98614 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-0.00032 -0.00031 -0.00033 -0.00019 -0.00018 -0.00017 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00017 -0.00008 -0.00007 -0.00002 -0.00001 0.00009 0.00007 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 2.78079 2.77894 3.15048 3.38834 3.98667 3.51019 3.70180 3.04050 3.04708 2.80180 2.81842 2.78991 1.93286 2.88063 2.06157 2.06180 2.05725 2.06178 2.86579 2.86461 2.06442 2.86790 2.85979 2.06322 2.63266 2.63557 2.06593 2.06248 2.06329 2.06485 2.06562 2.06378 2.06611 2.06246 2.06138 2.06217 2.06527 2.06377 2.62951 2.04308 2.63189 2.04514 2.63560 2.04684 2.63718 2.04729 2.04764 2.08132 1.86212 1.88239 1.84231 1.88312 1.90785 1.82225 1.92507 1.87471 1.82247 2.04123 2.03751 1.74113 2.15387 2.14777 2.07265 1.91622 1.99598 2.01945 1.87091 1.88680 1.92633 1.89512 1.85842 1.98956 1.89831 1.81444 1.96762 1.90263 1.88235 1.88940 1.85026 1.87988 1.99025 1.92781 1.92127 1.93257 1.83634 1.84979 1.98615 1.92609 1.92624 2.06739 2.08385 2.13105 1.90582 1.94096 1.92842 1.88958 1.89665 1.90150 1.92806 1.91122 1.93045 1.89555 1.90113 1.89681 1.89511 1.95083 1.93996 1.88401 1.89341 1.89887 1.93489 1.90210 1.93330 1.89760 1.90098 1.89418 2.07159 2.10270 2.10889 2.06756 2.10755 2.10808 2.09625 2.08610 2.10082 2.09831 2.08629 2.09857 2.10158 2.09106 2.09053 -0.83887 3.10163 -3.06953 0.87097 1.19223 -1.15045 -2.74006 0.44603 -0.47027 2.71582 1.52494 -1.57216 2.99195 0.74922 -1.08882 1.74186 -0.46995 -2.47206 1.38004 -0.79406 -3.00793 -2.65017 -0.52003 1.69636 -1.87714 2.26386 0.20762 -1.16568 2.96430 0.92331 -1.63663 2.48935 0.49216 0.67164 -1.48556 2.80043 -1.35036 0.82487 2.91459 0.77754 2.95277 -1.24069 2.80847 -1.29948 0.79024 -3.09993 1.09914 -1.01480 -1.04538 -3.12949 1.03975 1.12895 -0.95516 -3.06911 1.06899 -3.12725 -1.03727 -1.00791 1.07903 -3.11418 3.09745 -1.09879 0.99119 -3.12347 1.08333 -1.04206 -1.05934 -3.13572 1.02207 1.11714 -0.95925 -3.08464 1.12532 -3.06995 -0.98720 -0.99329 1.09463 -3.10581 3.11350 -1.08176 1.00098 -3.09063 0.05280 0.00520 -3.13456 3.09439 -0.04767 -0.00102 3.14011 -0.00471 3.13010 3.13504 -0.01333 -0.00364 3.14147 3.13841 0.00035 0.00017 3.13511 -3.13458 0.00036 0.00410 -3.13084 -3.14105 0.00720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000942 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.036266e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4715 1.4706 1.6672 1.793 2.1097 1.8575 1.9589 1.609 1.6125 1.4826 1.4914 1.4764 1.0228 1.5244 1.0909 1.0911 1.0887 1.091 1.5165 1.5159 1.0924 1.5176 1.5133 1.0918 1.3931 1.3947 1.0932 1.0914 1.0918 1.0927 1.0931 1.0921 1.0933 1.0914 1.0908 1.0913 1.0929 1.0921 1.3915 1.0811 1.3927 1.0822 1.3947 1.0831 1.3955 1.0834 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 119.2508 106.6923 107.8523 105.5571 107.8957 109.3109 104.408 110.2984 107.4129 104.4185 116.955 116.7403 99.7594 123.4085 123.0573 118.7529 109.7895 114.3611 115.7041 107.1961 108.1059 110.3703 108.5827 106.4799 113.9915 108.7642 103.9614 112.7355 109.0143 107.8517 108.2535 106.013 107.7095 114.0329 110.4554 110.0804 110.7276 105.2148 105.9852 113.7975 110.3579 110.3654 118.4529 119.3951 122.1006 109.1954 111.2082 110.4901 108.2655 108.6703 108.9474 110.4693 109.5047 110.6063 108.6071 108.9269 108.6791 108.5822 111.7746 111.1501 107.9463 108.4853 108.7969 110.8614 108.9815 110.7698 108.7245 108.9188 108.5291 118.6931 120.4751 120.8317 118.4626 120.7538 120.7836 120.1063 119.5249 120.3677 120.2244 119.5357 120.2396 120.4121 119.8086 119.7782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -48.0715 177.7056 -175.8792 49.898 68.3011 -65.9217 -156.9865 25.5664 -26.9369 155.616 87.3802 -90.0669 171.4219 42.9214 -62.3899 99.8058 -26.9185 -141.6319 79.0844 -45.4829 -172.329 -151.8452 -29.7977 97.1929 -107.5575 129.704 11.8896 -66.7857 169.8458 52.9054 -93.778 142.6242 28.1923 38.4722 -85.1256 160.4425 -77.3623 47.2658 166.9992 44.5573 169.1854 -71.0811 160.9219 -74.45 45.2835 -177.6232 62.9654 -58.1537 -59.9057 -179.3171 59.5638 64.674 -54.7374 -175.8566 61.2471 -179.1798 -59.4327 -57.7502 61.8229 -178.43 177.47 -62.9569 56.7902 -178.9427 62.088 -59.6861 -60.6771 -179.6465 58.5795 64.0258 -54.9436 -176.7176 64.4865 -175.8849 -56.5527 -56.8997 62.729 -177.9389 178.4014 -61.97 57.3622 -177.0756 3.0291 0.2987 -179.5966 177.2904 -2.7356 -0.06 179.9141 -0.2697 179.3411 179.6252 -0.7639 -0.2079 179.9941 179.818 0.02 0.0093 179.6278 -179.5982 0.0203 0.2347 -179.3838 -179.9687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0727627586 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8629,.7563,1.0849;1.7628,1.9691,.6511;3.8257,-.5508,.8063;2.0037,-.0763,.3902;1.4679,-.4443,-1.0701;.8573,-.7475,1.2777;-3.842,1.8193,.9123;-3.164,-.3605,1.9685;-1.4981,1.4508,1.6848;-.9411,2.6334,1.045;.1091,2.3837,-.0244;2.2505,-.2197,-2.2744;1.0451,-1.9975,2.0022;-2.4889,.1029,-.5199;1.6834,.9651,-3.0243;2.2065,-1.5035,-3.0721;.9611,-3.1762,1.0577;-.0091,-2.0266,3.0829;-1.9163,-1.159,-.6115;-2.7232,.8773,-1.6492;-1.5624,-1.6475,-1.8586;-2.3634,.3752,-2.8909;-1.7821,-.8814,-2.9955;-.5312,3.2725,1.827;-1.7546,3.205,.5988;-.1938,1.6286,-.7474;.2649,3.3086,-.5796;3.2848,-.0112,-1.9857;2.0359,-1.9683,2.4622;-.8163,.7623,1.992;2.2488,1.1148,-3.9443;1.7566,1.8843,-2.4426;.6387,.8028,-3.2938;1.1871,-1.7509,-3.3732;2.8053,-1.3924,-3.9761;2.6138,-2.3386,-2.5016;1.0998,-4.098,1.623;1.7395,-3.1441,.2942;-.0096,-3.2298,.5633;-1.0153,-2.0586,2.6638;.1288,-2.9192,3.6927;.0701,-1.1598,3.7397;-1.7521,-1.7648,.2689;-3.1752,1.8568,-1.5738;-1.1118,-2.6276,-1.9395;-2.5406,.9677,-3.778;-1.5001,-1.2654,-3.9669; 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0.2563278 0.1767806 0.1570290 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 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= 1.11D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 693 693 693 693 MxSgAt= 47 MxSgA2= 47. 1 1.52910778e+00 3.05631060e+00 -1.88938010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007213843 -0.002901732 -0.006485997 0.005751079 0.009826574 0.003343535 0.015568507 -0.005033792 0.003282478 -0.004805540 0.002580722 -0.001004643 -0.006655575 -0.003664417 0.001126337 -0.006322216 0.005302537 0.000960247 -0.010969016 0.012260483 -0.001023223 -0.002894257 -0.012075799 0.011069044 0.002902181 0.000487475 0.009229798 0.001161876 0.008832374 -0.002129012 -0.003758909 0.000930406 -0.005333674 0.006340885 0.001376927 -0.009360159 0.000526269 -0.009339223 0.006331460 -0.001171831 -0.001958588 -0.002903368 -0.001791521 0.004223602 -0.001787506 0.000259719 -0.003860271 -0.002046739 0.000418122 -0.003597143 -0.003418945 -0.002995929 0.000387407 0.003108844 0.001198668 -0.005145572 0.004254254 -0.001887507 0.005596818 -0.001222241 0.001676341 -0.004082037 -0.000538158 -0.000605649 0.002090285 -0.003750179 0.001351803 -0.001858603 -0.004465912 0.000517449 0.000231912 0.001393111 -0.001875500 -0.000631124 -0.000479829 0.000517681 -0.001435980 0.000523962 0.000633398 0.001079581 -0.000242019 -0.000770706 -0.000188475 0.000905586 -0.000132529 0.001007588 -0.000262356 0.000754803 -0.003515629 -0.000826630 0.001516821 -0.000334520 -0.001690380 -0.000238401 0.000302429 0.001616060 -0.001363704 -0.001215493 0.000907832 -0.001891870 0.000673023 0.000848743 0.001307945 0.000844787 -0.001757472 0.000201743 -0.000498345 0.001987495 0.000260399 -0.001542026 0.001732303 0.000536029 0.001231272 -0.000914747 -0.001138657 0.001513598 -0.000365486 -0.000995545 0.000751230 -0.001932988 0.000557977 -0.002008478 0.000867585 0.000516134 0.001977532 -0.000226285 -0.000068289 0.001184150 0.001219859 -0.000318099 0.000522327 0.001530012 0.000634397 -0.000902145 0.000097063 -0.000168091 0.000992674 -0.001059174 0.000495275 -0.000418320 -0.001108487 0.015568507 0.003808222 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2439.98916139160 -2439.98916332443 -0.000001932827 -2439.98916331836 0.000000006067 -2439.98916333827 -0.000000019908 -2439.98916333922 -0.000000000957 -2439.98916333921 0.000000000012 -2439.98916333925 -0.000000000040 -2439.98916333929 -0.000000000042 -2439.98916333909 0.000000000208 -2439.98916334 9 2.433938550126e+03 -1.183071575156e+04 3.920812351735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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) PT164792.500S 2023-05-23T19:17:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.005777 0.251634 -0.310637 -0.405010 0.092695 0.082610 -0.276099 -0.278502 -0.143281 -0.630254 -0.159908 0.321516 -0.014998 0.592213 -0.644708 -0.647508 -0.568413 -0.537755 -0.460715 -0.013706 -0.323624 -0.415862 -0.217928 0.221782 0.216851 0.281981 0.251183 0.195830 0.203935 0.343478 0.166736 0.178295 0.184633 0.174197 0.169899 0.169966 0.169890 0.184144 0.168772 0.168267 0.169041 0.172124 0.204813 0.184610 0.183069 0.175032 0.175491 -0.00000 -89.08130 -88.86387 -88.81437 -77.19560 -19.16141 -19.15913 -19.13553 -19.13502 -14.35233 -10.23911 -10.23771 -10.22039 -10.21895 -10.21171 -10.19711 -10.19559 -10.18852 -10.18764 -10.18691 -10.15758 -10.15697 -10.15663 -10.15629 -8.14281 -7.95062 -7.90228 -6.67749 -6.10569 -6.10527 -6.10369 -5.91432 -5.91052 -5.90472 -5.86672 -5.85889 -5.85883 -4.83953 -4.83910 -4.83789 -1.13718 -1.08008 -1.03817 -1.02705 -0.93935 -0.88093 -0.81955 -0.79870 -0.78509 -0.78277 -0.76711 -0.74745 -0.71469 -0.69389 -0.69239 -0.67644 -0.63990 -0.62579 -0.62352 -0.60429 -0.59644 -0.56577 -0.55325 -0.53328 -0.53142 -0.50766 -0.49587 -0.49057 -0.47846 -0.47000 -0.46206 -0.45942 -0.45685 -0.45543 -0.44695 -0.44120 -0.43807 -0.42865 -0.41633 -0.40586 -0.39853 -0.39468 -0.38937 -0.38797 -0.38504 -0.38251 -0.38060 -0.37253 -0.36660 -0.36435 -0.36346 -0.35886 -0.34728 -0.34416 -0.33624 -0.33457 -0.33034 -0.32438 -0.32017 -0.30856 -0.30015 -0.27597 -0.27256 -0.26689 -0.25329 -0.24769 -0.04916 -0.03100 -0.01868 -0.00409 0.00101 0.01344 0.01464 0.01900 0.02100 0.02628 0.03040 0.03195 0.03391 0.03468 0.04301 0.04571 0.04868 0.04964 0.05268 0.05363 0.05781 0.06300 0.06644 0.07079 0.07397 0.07455 0.07984 0.08135 0.08214 0.08640 0.08888 0.09033 0.09145 0.09426 0.09690 0.09958 0.10249 0.10380 0.11128 0.11386 0.11843 0.11925 0.12368 0.12514 0.12650 0.12948 0.13236 0.13451 0.13510 0.13719 0.14283 0.14592 0.14663 0.14986 0.15229 0.15526 0.15709 0.15886 0.16243 0.16592 0.16897 0.17286 0.17441 0.17822 0.17999 0.18340 0.18702 0.18878 0.19021 0.19313 0.19508 0.19917 0.20123 0.20291 0.20615 0.20978 0.21295 0.21330 0.21646 0.21843 0.21963 0.22162 0.22522 0.22672 0.22853 0.22999 0.23332 0.23824 0.24044 0.24328 0.24404 0.25020 0.25464 0.25587 0.25768 0.25945 0.26210 0.26428 0.26550 0.26841 0.27262 0.27341 0.27627 0.27921 0.28153 0.28717 0.29145 0.29239 0.29374 0.29736 0.30246 0.30685 0.31040 0.31273 0.31682 0.31932 0.32497 0.32788 0.32932 0.33123 0.33376 0.33894 0.34074 0.34481 0.34530 0.35324 0.35373 0.35744 0.36324 0.36816 0.37128 0.37273 0.37463 0.37654 0.38449 0.38690 0.39211 0.39898 0.40866 0.40988 0.41712 0.42024 0.42256 0.42880 0.43063 0.43372 0.44125 0.45341 0.45620 0.46104 0.46747 0.47568 0.48287 0.49612 0.49782 0.50315 0.51211 0.51401 0.52245 0.53179 0.54415 0.54972 0.55013 0.55541 0.56548 0.56796 0.57164 0.57778 0.58932 0.59777 0.60778 0.61254 0.61638 0.61931 0.61963 0.62537 0.63828 0.64165 0.64694 0.65299 0.65602 0.65977 0.66154 0.66547 0.67137 0.68019 0.68035 0.68690 0.68856 0.68904 0.69461 0.69941 0.70730 0.70877 0.71620 0.71826 0.72176 0.72353 0.72501 0.72721 0.73205 0.73575 0.74347 0.74495 0.74873 0.75326 0.75593 0.76592 0.76860 0.77443 0.77779 0.78439 0.78808 0.79124 0.80059 0.80523 0.81469 0.81630 0.82803 0.83378 0.84573 0.85038 0.85896 0.85993 0.86592 0.87052 0.87388 0.88232 0.88552 0.89454 0.89952 0.90428 0.91223 0.92017 0.92279 0.93296 0.94127 0.94348 0.95878 0.96762 0.96969 0.98081 0.98471 0.99705 0.99940 1.00681 1.00844 1.02756 1.03106 1.03677 1.04277 1.04608 1.05303 1.07164 1.07806 1.08776 1.09257 1.10018 1.11702 1.11870 1.13111 1.13907 1.14896 1.15275 1.15958 1.17371 1.18339 1.18907 1.19099 1.19387 1.20821 1.21117 1.22150 1.22635 1.23550 1.24863 1.26086 1.26281 1.27079 1.28851 1.29921 1.31293 1.33089 1.35397 1.35912 1.36049 1.36976 1.39993 1.40964 1.43575 1.44791 1.45825 1.46386 1.47305 1.47569 1.47912 1.49550 1.50162 1.51158 1.52064 1.52736 1.52923 1.53860 1.54445 1.55288 1.56025 1.57233 1.58001 1.58116 1.59047 1.59948 1.60562 1.60947 1.61295 1.61647 1.62466 1.63191 1.63453 1.63985 1.64615 1.64892 1.66090 1.66188 1.66655 1.67112 1.67822 1.68116 1.68524 1.69796 1.70150 1.70802 1.71223 1.72165 1.73088 1.74000 1.75146 1.75948 1.76195 1.76840 1.77970 1.78236 1.79686 1.80153 1.80885 1.81540 1.81909 1.82440 1.82913 1.83638 1.85173 1.85956 1.86941 1.87774 1.88629 1.89697 1.90358 1.91605 1.92174 1.92963 1.93680 1.94036 1.94852 1.95872 1.96103 1.96577 1.97691 1.97971 1.98494 1.99461 2.00004 2.00663 2.01477 2.03194 2.03904 2.04325 2.05126 2.07634 2.07780 2.08759 2.09318 2.09727 2.10590 2.11983 2.12504 2.13502 2.14343 2.15898 2.16218 2.18264 2.18364 2.22593 2.26685 2.28500 2.29531 2.29922 2.30604 2.32093 2.32776 2.34110 2.36230 2.37737 2.38884 2.39903 2.40746 2.41861 2.44805 2.45516 2.46056 2.48477 2.50091 2.51254 2.51384 2.52065 2.52147 2.53100 2.53962 2.54647 2.54781 2.55440 2.55691 2.58264 2.59336 2.60546 2.60872 2.61673 2.62257 2.62535 2.64168 2.64901 2.65529 2.67604 2.67917 2.68969 2.69765 2.70746 2.71747 2.72247 2.73555 2.74625 2.75352 2.76401 2.76555 2.77549 2.78204 2.78774 2.79434 2.80604 2.81681 2.82079 2.83400 2.83651 2.84704 2.85233 2.85878 2.87197 2.87446 2.88306 2.89070 2.89920 2.90757 2.91693 2.92944 2.93256 2.93531 2.94788 2.95257 2.95764 2.96346 2.98476 2.99032 3.00790 3.01758 3.02996 3.03027 3.03480 3.04091 3.07876 3.09147 3.10645 3.11682 3.13282 3.17381 3.18499 3.20725 3.21682 3.23399 3.26905 3.27882 3.31217 3.39833 3.41873 3.43158 3.43883 3.45015 3.49216 3.53625 3.56159 3.56543 3.59694 3.65536 3.73087 3.79871 3.80327 3.80930 3.81067 3.81170 3.85167 3.85415 3.86226 3.87057 3.87763 3.95197 3.97196 4.00350 4.04204 4.04750 4.12094 4.15370 4.16572 4.17095 4.17761 4.30693 4.31392 4.35925 4.79954 4.83579 5.06941 5.07912 5.08270 5.12491 5.14383 5.15865 5.20354 5.22153 5.27023 5.31234 5.48431 5.53698 7.20953 7.94353 8.02506 8.20219 13.97497 14.02078 14.04821 17.36915 17.37142 17.38662 17.39449 17.43745 17.47457 17.50214 17.53181 17.56741 23.62374 23.81862 23.83378 23.87111 23.90792 23.96246 23.98818 23.99093 23.99514 24.00634 24.01276 24.06796 24.09403 24.18796 35.52541 49.89495 49.92738 49.93358 49.95996 163.35346 189.13451 189.22845 189.31817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.067449 0.246891 -0.229940 -0.518762 0.095124 0.008961 -0.262207 -0.278042 -0.186656 -0.567414 -0.205035 0.316581 -0.045243 0.590257 -0.649889 -0.633260 -0.502432 -0.544917 -0.366479 -0.029649 -0.346003 -0.448222 -0.194999 0.220902 0.215943 0.279238 0.249229 0.201659 0.217537 0.391721 0.169377 0.180581 0.192221 0.177201 0.172448 0.171852 0.173328 0.191024 0.165890 0.173056 0.172149 0.173606 0.200180 0.187525 0.184999 0.178841 0.178274 -0.00000 1.36593530e+00 3.43081094e+00 -1.20690847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4719 8.7203 -0.3068 9.3910 -223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477 -45.5457 22.6210 22.9247 -5.7034 -13.1984 5.0477 77.2412 63.3529 3.7704 19.0430 92.2125 -8.4196 -6.6873 -0.8264 -12.9339 13.3040 -6392.3790 -3127.5992 -2253.2542 1.8210 -42.3107 1.2038 33.2766 -125.9027 38.7322 -1505.5281 -1368.9778 -920.7263 49.9670 -69.4547 -4.5571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2439.9891633 3.386E-9 5.359E-6 -34.9681928,18.9241917,16.0440011,1.2304787,6.7985854,-4.6323657 C01 [X(C14H24N1O4P1S3)] 1.0793412 -0.3689221 -3.514218 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Gaussian 16 GINC-ESTREMERA APULGAR Optimization bensulide CONF321 water EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 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Optimization bensulide CONF321 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/unknown_herbicides/bensulide/gaussian/water/CONF321/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4715 1.4706 1.6672 1.793 2.1097 1.8575 1.9589 1.609 1.6125 1.4826 1.4914 1.4764 1.0228 1.5244 1.0909 1.0911 1.0887 1.091 1.5165 1.5159 1.0924 1.5176 1.5133 1.0918 1.3931 1.3947 1.0932 1.0914 1.0918 1.0927 1.0931 1.0921 1.0933 1.0914 1.0908 1.0913 1.0929 1.0921 1.3915 1.0811 1.3927 1.0822 1.3947 1.0831 1.3955 1.0834 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 119.2508 106.6923 107.8523 105.5571 107.8957 109.3109 104.408 110.2984 107.4129 104.4185 116.955 116.7403 99.7594 123.4085 123.0573 118.7529 109.7895 114.3611 115.7041 107.1961 108.1059 110.3703 108.5827 106.4799 113.9915 108.7642 103.9614 112.7355 109.0143 107.8517 108.2535 106.013 107.7095 114.0329 110.4554 110.0804 110.7276 105.2148 105.9852 113.7975 110.3579 110.3654 118.4529 119.3951 122.1006 109.1954 111.2082 110.4901 108.2655 108.6703 108.9474 110.4693 109.5047 110.6063 108.6071 108.9269 108.6791 108.5822 111.7746 111.1501 107.9463 108.4853 108.7969 110.8614 108.9815 110.7698 108.7245 108.9188 108.5291 118.6931 120.4751 120.8317 118.4626 120.7538 120.7836 120.1063 119.5249 120.3677 120.2244 119.5357 120.2396 120.4121 119.8086 119.7782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -48.0715 177.7056 -175.8792 49.898 68.3011 -65.9217 -156.9865 25.5664 -26.9369 155.616 87.3802 -90.0669 171.4219 42.9214 -62.3899 99.8058 -26.9185 -141.6319 79.0844 -45.4829 -172.329 -151.8452 -29.7977 97.1929 -107.5575 129.704 11.8896 -66.7857 169.8458 52.9054 -93.778 142.6242 28.1923 38.4722 -85.1256 160.4425 -77.3623 47.2658 166.9992 44.5573 169.1854 -71.0811 160.9219 -74.45 45.2835 -177.6232 62.9654 -58.1537 -59.9057 -179.3171 59.5638 64.674 -54.7374 -175.8566 61.2471 -179.1798 -59.4327 -57.7502 61.8229 -178.43 177.47 -62.9569 56.7902 -178.9427 62.088 -59.6861 -60.6771 -179.6465 58.5795 64.0258 -54.9436 -176.7176 64.4865 -175.8849 -56.5527 -56.8997 62.729 -177.9389 178.4014 -61.97 57.3622 -177.0756 3.0291 0.2987 -179.5966 177.2904 -2.7356 -0.06 179.9141 -0.2697 179.3411 179.6252 -0.7639 -0.2079 179.9941 179.818 0.02 0.0093 179.6278 -179.5982 0.0203 0.2347 -179.3838 -179.9687 0.4127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00227 0.00285 0.00292 0.00317 0.00417 0.00450 0.00525 0.00646 0.00757 0.01245 0.01665 0.01722 0.01768 0.01937 0.02192 0.02291 0.02366 0.02547 0.02807 0.02874 0.02988 0.03290 0.03631 0.03748 0.04013 0.04214 0.04298 0.04339 0.04349 0.04393 0.04416 0.04485 0.04521 0.04540 0.04777 0.05786 0.05838 0.06199 0.06860 0.07082 0.08184 0.08715 0.09110 0.10231 0.10739 0.11246 0.11356 0.11458 0.11517 0.11703 0.11930 0.12006 0.12188 0.12269 0.12277 0.12459 0.12515 0.12530 0.12800 0.12879 0.13112 0.13439 0.13700 0.14347 0.14409 0.14708 0.14783 0.15078 0.15512 0.15660 0.16742 0.17358 0.17727 0.17982 0.18268 0.18608 0.19089 0.19360 0.19771 0.20264 0.20789 0.21764 0.22039 0.23008 0.23611 0.24407 0.25267 0.26007 0.26453 0.27535 0.28389 0.28533 0.29343 0.29718 0.31305 0.31699 0.31870 0.32885 0.33537 0.33576 0.33606 0.33663 0.33722 0.33730 0.33795 0.33806 0.33937 0.33982 0.34009 0.34332 0.34403 0.34584 0.34636 0.34660 0.34739 0.35092 0.35815 0.35821 0.36027 0.36291 0.36526 0.37338 0.38991 0.41076 0.41373 0.41691 0.42286 0.46263 0.46565 0.50578 0.53482 0.55344 1.26600 2.13915 Angle between quadratic step and forces= 73.54 degrees. 1 2 0.00031583 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78081 2.77895 3.15048 3.38835 3.98667 3.51019 3.70181 3.04050 3.04709 2.80177 2.81841 2.78991 1.93287 2.88064 2.06157 2.06180 2.05725 2.06178 2.86579 2.86462 2.06442 2.86790 2.85980 2.06322 2.63266 2.63557 2.06593 2.06248 2.06329 2.06485 2.06562 2.06378 2.06610 2.06246 2.06138 2.06217 2.06527 2.06377 2.62952 2.04307 2.63189 2.04514 2.63560 2.04684 2.63718 2.04729 2.04764 2.08132 1.86213 1.88238 1.84232 1.88314 1.90784 1.82226 1.92507 1.87471 1.82245 2.04125 2.03750 1.74113 2.15389 2.14776 2.07263 1.91619 1.99598 2.01942 1.87092 1.88680 1.92633 1.89513 1.85843 1.98953 1.89829 1.81447 1.96760 1.90266 1.88237 1.88938 1.85028 1.87989 1.99025 1.92781 1.92126 1.93256 1.83634 1.84979 1.98614 1.92611 1.92624 2.06739 2.08384 2.13106 1.90582 1.94095 1.92842 1.88959 1.89665 1.90149 1.92805 1.91122 1.93044 1.89555 1.90113 1.89681 1.89512 1.95083 1.93993 1.88402 1.89342 1.89886 1.93490 1.90209 1.93330 1.89760 1.90099 1.89419 2.07158 2.10269 2.10891 2.06756 2.10755 2.10807 2.09625 2.08610 2.10081 2.09831 2.08629 2.09858 2.10159 2.09105 2.09052 -0.83901 3.10155 -3.06967 0.87088 1.19208 -1.15055 -2.73993 0.44622 -0.47014 2.71601 1.52507 -1.57196 2.99188 0.74912 -1.08891 1.74194 -0.46982 -2.47194 1.38028 -0.79383 -3.00771 -2.65020 -0.52007 1.69634 -1.87723 2.26376 0.20751 -1.16563 2.96437 0.92337 -1.63674 2.48926 0.49205 0.67147 -1.48572 2.80025 -1.35023 0.82494 2.91469 0.77767 2.95284 -1.24060 2.80862 -1.29940 0.79035 -3.10011 1.09895 -1.01497 -1.04555 -3.12967 1.03958 1.12877 -0.95535 -3.06928 1.06896 -3.12728 -1.03730 -1.00793 1.07901 -3.11419 3.09744 -1.09880 0.99118 -3.12314 1.08364 -1.04172 -1.05902 -3.13542 1.02240 1.11746 -0.95895 -3.08430 1.12550 -3.06977 -0.98703 -0.99309 1.09483 -3.10562 3.11369 -1.08158 1.00116 -3.09055 0.05287 0.00521 -3.13455 3.09430 -0.04774 -0.00105 3.14009 -0.00471 3.13009 3.13505 -0.01333 -0.00363 3.14149 3.13842 0.00035 0.00016 3.13510 -3.13458 0.00035 0.00410 -3.13084 -3.14105 0.00720 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00004 -0.00004 0.00007 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00004 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 -0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00028 0.00016 0.00027 0.00016 0.00030 0.00018 -0.00010 -0.00015 -0.00011 -0.00015 -0.00011 -0.00016 0.00017 0.00020 0.00017 -0.00015 -0.00020 -0.00018 -0.00047 -0.00044 -0.00041 -0.00002 -0.00005 -0.00010 0.00029 0.00030 0.00033 -0.00002 -0.00004 -0.00004 0.00011 0.00011 0.00010 0.00025 0.00025 0.00024 -0.00021 -0.00014 -0.00017 -0.00022 -0.00015 -0.00018 -0.00020 -0.00013 -0.00016 0.00028 0.00029 0.00026 0.00026 0.00026 0.00023 0.00028 0.00028 0.00025 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00048 -0.00046 -0.00049 -0.00048 -0.00046 -0.00049 -0.00046 -0.00043 -0.00046 -0.00036 -0.00037 -0.00036 -0.00038 -0.00038 -0.00037 -0.00039 -0.00039 -0.00038 -0.00005 -0.00004 0.00000 0.00001 0.00007 0.00006 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 2.78079 2.77894 3.15045 3.38834 3.98666 3.51017 3.70180 3.04050 3.04708 2.80183 2.81845 2.78990 1.93286 2.88064 2.06157 2.06180 2.05726 2.06178 2.86579 2.86461 2.06442 2.86789 2.85978 2.06322 2.63266 2.63557 2.06593 2.06247 2.06329 2.06485 2.06562 2.06378 2.06611 2.06246 2.06138 2.06218 2.06527 2.06377 2.62952 2.04308 2.63189 2.04515 2.63560 2.04684 2.63719 2.04729 2.04764 2.08132 1.86214 1.88239 1.84232 1.88311 1.90784 1.82230 1.92503 1.87478 1.82248 2.04121 2.03751 1.74112 2.15388 2.14778 2.07268 1.91624 1.99598 2.01941 1.87092 1.88680 1.92634 1.89512 1.85844 1.98957 1.89832 1.81442 1.96760 1.90264 1.88235 1.88942 1.85023 1.87985 1.99024 1.92784 1.92127 1.93257 1.83633 1.84978 1.98616 1.92609 1.92625 2.06740 2.08385 2.13105 1.90581 1.94098 1.92840 1.88958 1.89665 1.90151 1.92806 1.91122 1.93044 1.89555 1.90114 1.89681 1.89510 1.95083 1.93997 1.88401 1.89341 1.89888 1.93488 1.90210 1.93331 1.89760 1.90099 1.89419 2.07159 2.10269 2.10890 2.06757 2.10754 2.10808 2.09625 2.08609 2.10082 2.09831 2.08629 2.09858 2.10158 2.09106 2.09053 -0.83873 3.10171 -3.06940 0.87104 1.19238 -1.15037 -2.74003 0.44607 -0.47024 2.71586 1.52496 -1.57212 2.99204 0.74932 -1.08874 1.74179 -0.47002 -2.47212 1.37982 -0.79427 -3.00812 -2.65022 -0.52012 1.69624 -1.87694 2.26406 0.20785 -1.16565 2.96433 0.92333 -1.63663 2.48937 0.49215 0.67172 -1.48547 2.80049 -1.35044 0.82481 2.91452 0.77745 2.95270 -1.24078 2.80841 -1.29953 0.79018 -3.09983 1.09924 -1.01472 -1.04530 -3.12941 1.03981 1.12905 -0.95507 -3.06902 1.06901 -3.12724 -1.03726 -1.00791 1.07904 -3.11417 3.09742 -1.09882 0.99116 -3.12362 1.08318 -1.04220 -1.05950 -3.13588 1.02192 1.11700 -0.95938 -3.08477 1.12514 -3.07014 -0.98739 -0.99346 1.09444 -3.10599 3.11331 -1.08197 1.00078 -3.09060 0.05283 0.00521 -3.13454 3.09437 -0.04768 -0.00103 3.14011 -0.00473 3.13009 3.13502 -0.01335 -0.00365 3.14147 3.13840 0.00033 0.00018 3.13511 -3.13458 0.00035 0.00411 -3.13083 -3.14104 0.00721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001122 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.086644e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4715 1.4706 1.6672 1.793 2.1097 1.8575 1.9589 1.609 1.6125 1.4826 1.4914 1.4764 1.0228 1.5244 1.0909 1.0911 1.0887 1.091 1.5165 1.5159 1.0924 1.5176 1.5133 1.0918 1.3931 1.3947 1.0932 1.0914 1.0918 1.0927 1.0931 1.0921 1.0933 1.0914 1.0908 1.0913 1.0929 1.0921 1.3915 1.0811 1.3927 1.0822 1.3947 1.0831 1.3955 1.0834 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 119.2508 106.6923 107.8523 105.5571 107.8957 109.3109 104.408 110.2984 107.4129 104.4185 116.955 116.7403 99.7594 123.4085 123.0573 118.7529 109.7895 114.3611 115.7041 107.1961 108.1059 110.3703 108.5827 106.4799 113.9915 108.7642 103.9614 112.7355 109.0143 107.8517 108.2535 106.013 107.7095 114.0329 110.4554 110.0804 110.7276 105.2148 105.9852 113.7975 110.3579 110.3654 118.4529 119.3951 122.1006 109.1954 111.2082 110.4901 108.2655 108.6703 108.9474 110.4693 109.5047 110.6063 108.6071 108.9269 108.6791 108.5822 111.7746 111.1501 107.9463 108.4853 108.7969 110.8614 108.9815 110.7698 108.7245 108.9188 108.5291 118.6931 120.4751 120.8317 118.4626 120.7538 120.7836 120.1063 119.5249 120.3677 120.2244 119.5357 120.2396 120.4121 119.8086 119.7782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -48.0715 177.7056 -175.8792 49.898 68.3011 -65.9217 -156.9865 25.5664 -26.9369 155.616 87.3802 -90.0669 171.4219 42.9214 -62.3899 99.8058 -26.9185 -141.6319 79.0844 -45.4829 -172.329 -151.8452 -29.7977 97.1929 -107.5575 129.704 11.8896 -66.7857 169.8458 52.9054 -93.778 142.6242 28.1923 38.4722 -85.1256 160.4425 -77.3623 47.2658 166.9992 44.5573 169.1854 -71.0811 160.9219 -74.45 45.2835 -177.6232 62.9654 -58.1537 -59.9057 -179.3171 59.5638 64.674 -54.7374 -175.8566 61.2471 -179.1798 -59.4327 -57.7502 61.8229 -178.43 177.47 -62.9569 56.7902 -178.9427 62.088 -59.6861 -60.6771 -179.6465 58.5795 64.0258 -54.9436 -176.7176 64.4865 -175.8849 -56.5527 -56.8997 62.729 -177.9389 178.4014 -61.97 57.3622 -177.0756 3.0291 0.2987 -179.5966 177.2904 -2.7356 -0.06 179.9141 -0.2697 179.3411 179.6252 -0.7639 -0.2079 179.9941 179.818 0.02 0.0093 179.6278 -179.5982 0.0203 0.2347 -179.3838 -179.9687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 705 A 682 A 682 1076 705 105 105 3036.0420308533 47 47 47 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 -0.0741222156 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.862234 0.000000 6.795905 3.339951 0.000000 4.927678 2.109653 1.958913 0.000000 4.852034 3.011803 3.046880 1.608963 0.000000 3.918622 2.957146 3.046276 1.612452 2.463394 0.000000 1.471539 5.650927 8.016218 6.116144 5.996870 5.267154 0.000000 1.470557 5.694975 7.057213 5.364318 5.414489 4.015550 2.538258 0.000000 1.667164 3.491119 5.707665 3.932599 4.324351 3.067648 2.520752 2.501407 0.000000 2.706848 2.841947 5.762627 4.012162 4.374906 3.726275 3.010648 3.875905 1.476358 0.000000 3.595541 1.857514 4.870402 3.138653 3.297175 3.451399 4.106755 4.767711 2.540773 1.524368 0.000000 6.081814 3.739428 3.539497 2.722849 1.482634 3.903596 7.084168 6.769549 5.603078 5.392593 4.067359 0.000000 4.715998 4.353284 3.430248 2.729102 3.443318 1.491437 6.155015 4.343572 4.132005 5.057077 4.931206 4.795332 0.000000 1.793038 4.904738 6.513417 4.605401 3.954032 3.924361 2.645405 2.645374 2.823385 3.426620 3.582372 4.963581 4.758958 0.000000 6.006189 3.865292 4.731549 3.623655 2.430334 4.730145 6.734183 6.966657 5.613766 5.099848 3.680100 1.516511 5.860484 4.808789 0.000000 6.763991 5.156583 4.324901 3.767369 2.395016 4.645155 7.839247 7.264444 6.568004 6.582068 5.377183 1.515890 5.170930 5.420926 2.543659 0.000000 5.314048 5.228870 3.843065 3.284209 3.360661 2.475837 6.778327 4.913738 5.095412 5.996678 5.665616 4.497305 1.517630 4.882879 5.703404 4.418184 0.000000 4.238381 5.136245 4.822166 3.937852 4.617500 2.387311 5.629271 3.475040 3.854566 5.085560 5.398390 6.056879 1.513339 4.721481 6.944265 6.442264 2.539064 0.000000 2.745192 5.213740 6.058392 4.322510 3.512952 3.562449 3.882825 2.977033 3.584452 4.379610 4.299518 4.554593 4.065539 1.393145 4.761221 4.687127 3.826213 4.174368 0.000000 2.759525 5.198527 7.136648 5.218380 4.345182 4.906430 2.990832 3.887700 3.623641 3.699178 3.616272 5.007559 5.916753 1.394682 4.441833 5.511555 5.976107 6.038257 2.439474 0.000000 4.039634 5.761642 6.270763 4.694947 3.471617 4.314378 5.019787 4.354778 4.792380 5.348116 4.929868 4.114614 4.770378 2.395520 4.293692 3.886661 4.146780 5.179018 1.391480 2.802643 0.000000 4.049155 5.751870 7.314118 5.528388 4.309082 5.471577 4.371116 5.016290 4.823215 4.813535 4.354812 4.610567 6.412695 2.395059 3.942516 4.844682 6.174851 6.762601 2.799116 1.392735 2.421415 0.000000 4.551988 6.010442 6.904991 5.286812 3.891534 5.214989 5.214750 5.203220 5.305105 5.529721 4.952807 4.144278 5.916042 2.759993 3.856740 3.980454 5.374794 6.396491 2.414194 2.417438 1.394699 1.395536 0.000000 3.522465 2.919721 5.924602 4.398397 5.066330 4.154707 3.712226 4.510312 2.078968 1.090936 2.161380 6.070433 5.430768 4.472304 5.834038 7.347597 6.553971 5.400900 5.371900 4.780355 6.377012 5.893915 6.601842 0.000000 2.718571 3.764246 6.763067 4.958014 5.080523 4.676171 2.484432 4.070094 2.090746 1.091057 2.138718 5.979571 5.976504 3.415692 5.453880 7.117810 6.809179 5.910953 4.609564 3.383814 5.536379 4.576433 5.521544 1.748101 0.000000 3.377666 2.436490 4.851254 2.991472 2.634991 3.291597 4.032120 4.537384 2.765767 2.188967 1.088651 3.383126 4.711970 2.852485 2.961188 4.548534 5.174233 5.266960 3.452227 2.813830 3.916498 3.374808 3.881233 3.078351 2.603428 0.000000 4.396814 2.370372 5.527696 3.960847 4.007849 4.494049 4.620212 5.683515 3.443675 2.144248 1.091046 4.456569 5.982863 4.312950 3.744302 5.829757 6.675296 6.485181 5.142061 4.019471 5.632544 4.642177 5.410804 2.555690 2.365217 1.761753 0.000000 6.813272 3.658105 2.964703 2.728740 2.092134 4.177847 7.827541 7.478157 6.109710 5.807652 4.431371 1.092442 5.026001 5.872624 2.156664 2.151396 4.854315 6.393147 5.493984 5.960866 5.153514 5.648561 5.235122 6.324849 6.492145 3.976787 4.748583 0.000000 5.627180 4.473314 2.959391 2.890465 3.928693 2.076848 7.024617 5.282173 4.817449 5.604663 5.413732 5.148291 1.091809 5.760211 6.312628 5.583800 2.155946 2.152265 5.120885 6.862992 5.761036 7.344791 6.855040 5.808073 6.605424 5.337355 6.412785 5.149827 0.000000 2.231652 3.143293 4.849782 3.153073 3.725383 2.094074 3.399812 2.640928 1.022828 2.114608 2.702112 5.111621 3.128988 3.042063 5.386630 6.024791 4.175083 2.975918 3.404354 4.024869 4.575231 5.052553 5.278815 2.592521 2.961469 2.828791 3.746569 5.551956 3.795586 0.000000 7.049475 4.758066 5.380461 4.551350 3.380935 5.753392 7.712945 8.025115 6.688305 6.102421 4.653195 2.141307 6.821062 5.779408 1.093241 2.786740 6.557714 7.967200 5.701139 5.281312 5.061927 4.590610 4.462927 6.801955 6.395941 3.992555 4.555977 2.511361 7.216488 6.476835 0.000000 5.828781 3.135861 4.650898 3.482088 2.712854 4.655516 6.447931 6.902939 5.211318 4.462761 2.965001 2.165300 5.949769 4.896516 1.091417 3.487641 6.067121 6.965364 5.096173 4.506987 4.896534 4.288584 4.493186 5.079859 4.825934 2.510703 2.841896 2.477674 6.334654 5.069379 1.770396 0.000000 5.432040 4.307263 5.418716 4.034566 2.663295 4.817722 6.085917 6.422881 5.326835 4.916583 3.667894 2.156651 5.927820 4.049970 1.091846 2.803357 5.696672 6.850529 4.059025 3.533126 3.501123 2.882544 2.859662 5.793754 5.113936 2.744926 3.787898 3.063107 6.546858 5.212491 1.775255 1.776847 0.000000 6.296783 5.536378 5.074708 4.185783 2.645291 4.755308 7.332376 6.773293 6.366683 6.490073 5.416694 2.156465 5.253918 4.790800 2.789527 1.092672 4.396201 6.353524 3.985563 4.843808 2.983263 4.053323 3.026654 7.365968 6.911850 4.455281 5.908466 3.060422 5.853104 5.906381 3.128170 3.793105 2.605500 0.000000 7.729486 5.873102 5.003201 4.663270 3.357434 5.679940 8.726920 8.299560 7.529180 7.416431 6.116335 2.144581 6.221289 6.323921 2.806169 1.093079 5.449043 7.522473 5.653141 6.245415 4.734092 5.424734 4.597905 8.165932 7.899827 5.310913 6.420238 2.498454 6.565595 7.030564 2.604761 3.793934 3.176202 1.775092 0.000000 7.061006 5.421141 3.912369 3.707737 2.631879 4.474252 8.264442 7.365076 6.811900 6.991184 5.880424 2.157756 4.708356 5.845811 3.483330 1.092105 3.803890 6.054995 4.939674 6.163788 4.246424 5.616463 4.645597 7.695447 7.637228 5.124415 6.457067 2.475056 5.012743 6.133364 3.785528 4.307641 3.791215 1.777852 1.775432 0.000000 6.083990 6.220571 4.540610 4.279033 4.428239 3.411915 7.552825 5.463384 5.940195 6.946449 6.711304 5.486287 2.134499 5.748196 6.744289 5.252627 1.093335 2.778440 4.627386 6.903869 4.931103 7.098246 6.224203 7.454922 7.760596 6.247230 7.736512 5.786437 2.497291 5.013846 7.557248 7.140100 6.735141 5.221185 6.228087 4.508876 0.000000 5.951096 5.085694 3.230803 2.995702 2.928012 2.766515 7.381391 5.759195 5.616219 6.298754 5.706534 3.805126 2.173302 5.318586 5.161117 3.620428 1.091409 3.488284 4.271058 6.234156 4.310924 6.250987 5.380856 6.857657 7.132080 5.177597 6.629919 4.046521 2.486743 4.700598 5.908929 5.602473 5.302759 3.796628 4.588023 2.873024 1.766894 0.000000 4.732302 5.429649 4.582924 3.626235 3.302346 2.738118 6.169146 4.341103 4.832337 5.787629 5.507041 4.442358 2.165125 4.092422 5.472847 4.254482 1.090837 2.800596 2.899176 5.189075 3.179431 5.338356 4.484317 6.489294 6.466104 4.867551 6.507464 5.027415 3.067735 4.042873 6.344646 5.916914 5.264073 3.967973 5.309099 3.821158 1.772454 1.774353 0.000000 3.454796 5.356214 5.458197 4.253282 4.612920 2.665759 4.853599 2.545934 3.475688 4.829962 5.243606 6.060820 2.158057 3.902214 6.798596 6.380279 2.782672 1.091254 3.358125 5.273421 4.471040 6.033737 5.700805 5.309009 5.504641 4.985515 6.327052 6.569727 3.062881 2.764209 7.838641 6.872249 6.535652 6.112844 7.473309 6.114413 3.118502 3.790229 2.600643 0.000000 5.167947 6.135808 5.399196 4.805584 5.466077 3.348856 6.535061 4.210265 4.902617 6.164249 6.484535 6.849905 2.135538 5.627692 7.845528 7.077629 2.799545 1.092893 4.946496 6.975408 5.862923 7.641843 7.160187 6.442691 6.975541 6.331265 7.570583 7.149019 2.485658 4.055241 8.834575 7.933708 7.761972 6.990265 8.142403 6.559511 2.593119 3.789349 3.170664 1.775094 0.000000 4.192740 4.884621 4.972367 4.093821 5.031014 2.597556 5.456733 3.521511 3.509334 4.696453 5.202208 6.487533 2.157551 5.024213 7.266987 7.081737 3.481383 1.092099 4.760235 6.293082 5.882232 7.172236 6.994956 4.811819 5.559719 5.289776 6.255971 6.741630 2.482736 2.691502 8.316387 7.124018 7.224941 7.059470 8.148758 6.764184 3.778500 4.313694 3.790995 1.776603 1.773607 0.000000 2.869812 5.394954 5.873742 4.282238 3.767257 3.200490 4.195928 2.586068 3.599404 4.665846 4.740390 4.983365 3.355104 2.153488 5.448794 5.070169 3.134798 3.268346 1.081148 3.414987 2.155727 3.880190 3.399226 5.540951 5.047357 4.038480 5.700496 5.815540 4.444666 3.218689 6.419346 5.757199 4.886907 4.469625 6.105479 5.096190 3.806658 3.805415 2.212023 2.397684 3.944687 3.963730 0.000000 2.898521 5.366242 7.717465 5.778443 5.069726 5.506045 2.611883 4.213646 3.669793 3.474585 3.593492 5.694879 6.622546 2.158712 4.945570 6.363737 6.855883 6.654494 3.417681 1.082244 3.884851 2.157267 3.402729 4.484035 2.862823 3.039146 3.785178 6.572807 7.521957 4.301355 5.746053 4.808094 4.099202 5.771804 7.046625 7.064588 7.797759 7.130787 6.129603 5.910990 7.632679 6.754373 4.304733 0.000000 4.888039 6.301649 6.240925 4.916933 3.683044 4.545832 5.974887 4.967268 5.563486 6.207787 5.726782 4.233381 4.710475 3.378557 4.698737 3.654286 3.770124 5.223236 2.143566 3.885759 1.083140 3.403957 2.155410 7.190923 6.500098 4.729730 6.472168 5.216553 5.653751 5.190298 5.374040 5.433834 4.041199 2.727530 4.487724 3.803336 4.412724 3.861023 2.792609 4.600929 5.748353 6.070093 2.479432 4.967961 0.000000 4.903911 6.292203 8.012776 6.274795 5.018353 6.389651 4.989614 5.974418 5.614491 5.380100 4.834746 5.065228 7.406168 3.379211 4.121859 5.314456 7.170785 7.804064 3.882493 2.145008 3.403199 1.083381 2.155010 6.422742 5.005933 3.924739 4.887181 6.064197 8.299787 5.928516 4.566257 4.435039 3.058099 4.564047 5.712771 6.204744 8.111465 7.164847 6.361912 7.095466 8.702986 8.173238 4.963568 2.480727 4.299513 0.000000 5.635285 6.704267 7.335665 5.889976 4.365812 5.995208 6.268453 6.255341 6.340377 6.487991 5.764572 4.282910 6.631067 3.843535 3.966861 3.825764 5.916155 7.236378 3.394168 3.396785 2.149836 2.150265 1.083566 7.546709 6.481314 4.679928 6.129283 5.357855 7.518037 6.269218 4.326330 4.774285 3.011127 2.805945 4.223911 4.554682 6.716735 5.773575 5.057158 6.590449 7.943906 7.896850 4.293857 4.296192 2.480929 2.479305 0.000000 C14H24NO4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9484,-.8657,.0562;1.3083,-.7641,2.4039;3.8397,-1.1256,.2552;1.9596,-.596,.4043;1.5754,.8812,-.1046;.8928,-1.4619,-.4396;-4.1365,-.6467,.8963;-3.0543,-1.734,-1.126;-1.7971,-1.5758,1.0308;-1.5247,-.9835,2.3554;-.3766,.0178,2.4085;2.3633,2.0912,.232;1.2287,-2.1362,-1.7268;-2.3573,.737,-.4886;1.5718,2.9102,1.2332;2.6196,2.8022,-1.0821;1.5202,-1.113,-2.809;.0424,-3.0254,-2.0307;-1.5813,.8008,-1.6439;-2.639,1.8674,.2783;-1.0686,2.0331,-2.0371;-2.1221,3.0938,-.1324;-1.3382,3.1756,-1.284;-1.3417,-1.808,3.0459;-2.4342,-.4882,2.6989;-.4231,.7541,1.608;-.4156,.5534,3.3582;3.308,1.7613,.6704;2.1155,-2.7409,-1.5269;-.9598,-1.7848,.4818;2.1202,3.8282,1.4604;1.4245,2.3604,2.1645;.5966,3.1783,.8218;1.6759,3.0956,-1.5482;3.2134,3.7018,-.9005;3.1677,2.1541,-1.7693;1.7429,-1.6433,-3.7389;2.3842,-.4947,-2.5594;.6604,-.4635,-2.9786;-.8554,-2.4297,-2.2041;.2561,-3.608,-2.9303;-.1449,-3.7164,-1.206;-1.3847,-.0913,-2.2222;-3.2456,1.7931,1.1714;-.4546,2.0963,-2.9272;-2.3302,3.9831,.4503;-.9314,4.1317,-1.5913; 0.2563278 0.1767806 0.1570290 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= 1.11D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 694 693 693 694 694 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.98916333925 -2439.98916333918 0.000000000073 -2439.98916334 2 2.433938549895e+03 -1.183071575029e+04 3.920812350698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14511 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= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.06D-14 1.00D-09 XBig12= 2.53D+02 5.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.06D-14 1.00D-09 XBig12= 4.46D+01 1.14D+00. 141 vectors produced by pass 2 Test12= 6.06D-14 1.00D-09 XBig12= 3.98D-01 6.56D-02. 141 vectors produced by pass 3 Test12= 6.06D-14 1.00D-09 XBig12= 2.30D-03 5.02D-03. 141 vectors produced by pass 4 Test12= 6.06D-14 1.00D-09 XBig12= 1.18D-05 2.47D-04. 117 vectors produced by pass 5 Test12= 6.06D-14 1.00D-09 XBig12= 2.23D-08 8.85D-06. 39 vectors produced by pass 6 Test12= 6.06D-14 1.00D-09 XBig12= 2.79D-11 3.32D-07. 4 vectors produced by pass 7 Test12= 6.06D-14 1.00D-09 XBig12= 3.24D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 865 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 389.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.711 4.334 398.895 -42.116 2.861 385.986 408.695 -4.314 408.541 -49.255 7.742 406.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64804.300S 2023-05-23T21:32:32.000 -89.08130 -88.86387 -88.81437 -77.19560 -19.16141 -19.15913 -19.13553 -19.13502 -14.35233 -10.23911 -10.23771 -10.22039 -10.21895 -10.21171 -10.19711 -10.19559 -10.18852 -10.18764 -10.18691 -10.15758 -10.15697 -10.15663 -10.15629 -8.14281 -7.95062 -7.90228 -6.67749 -6.10569 -6.10527 -6.10369 -5.91432 -5.91052 -5.90472 -5.86672 -5.85889 -5.85883 -4.83953 -4.83910 -4.83789 -1.13718 -1.08008 -1.03817 -1.02705 -0.93935 -0.88093 -0.81955 -0.79870 -0.78509 -0.78277 -0.76711 -0.74745 -0.71469 -0.69389 -0.69239 -0.67644 -0.63990 -0.62579 -0.62352 -0.60429 -0.59644 -0.56577 -0.55325 -0.53328 -0.53142 -0.50766 -0.49587 -0.49057 -0.47846 -0.47000 -0.46206 -0.45942 -0.45685 -0.45543 -0.44695 -0.44120 -0.43807 -0.42865 -0.41633 -0.40586 -0.39853 -0.39468 -0.38937 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1.83638 1.85173 1.85956 1.86941 1.87774 1.88629 1.89697 1.90358 1.91605 1.92174 1.92963 1.93680 1.94036 1.94852 1.95872 1.96103 1.96577 1.97691 1.97971 1.98494 1.99461 2.00004 2.00663 2.01477 2.03194 2.03904 2.04325 2.05126 2.07634 2.07780 2.08759 2.09318 2.09727 2.10590 2.11983 2.12504 2.13502 2.14343 2.15898 2.16218 2.18264 2.18364 2.22593 2.26685 2.28500 2.29531 2.29922 2.30604 2.32093 2.32776 2.34110 2.36230 2.37737 2.38884 2.39903 2.40746 2.41861 2.44805 2.45516 2.46056 2.48477 2.50091 2.51254 2.51384 2.52065 2.52147 2.53100 2.53962 2.54647 2.54781 2.55440 2.55691 2.58264 2.59336 2.60546 2.60872 2.61673 2.62257 2.62535 2.64168 2.64901 2.65529 2.67604 2.67917 2.68969 2.69765 2.70746 2.71747 2.72247 2.73555 2.74625 2.75352 2.76401 2.76555 2.77549 2.78204 2.78774 2.79434 2.80604 2.81681 2.82079 2.83400 2.83651 2.84704 2.85233 2.85878 2.87197 2.87446 2.88306 2.89070 2.89920 2.90757 2.91693 2.92944 2.93256 2.93531 2.94788 2.95257 2.95764 2.96346 2.98476 2.99032 3.00790 3.01758 3.02996 3.03027 3.03480 3.04091 3.07876 3.09147 3.10645 3.11682 3.13282 3.17381 3.18499 3.20725 3.21682 3.23399 3.26905 3.27882 3.31217 3.39833 3.41873 3.43158 3.43883 3.45015 3.49216 3.53625 3.56159 3.56543 3.59694 3.65536 3.73087 3.79871 3.80327 3.80930 3.81067 3.81170 3.85167 3.85415 3.86226 3.87057 3.87763 3.95197 3.97196 4.00350 4.04204 4.04750 4.12094 4.15370 4.16572 4.17095 4.17761 4.30693 4.31392 4.35925 4.79954 4.83579 5.06941 5.07912 5.08270 5.12491 5.14383 5.15865 5.20354 5.22153 5.27023 5.31234 5.48431 5.53698 7.20953 7.94353 8.02506 8.20219 13.97497 14.02078 14.04821 17.36915 17.37142 17.38662 17.39449 17.43745 17.47457 17.50214 17.53181 17.56741 23.62374 23.81862 23.83378 23.87111 23.90792 23.96246 23.98818 23.99093 23.99514 24.00634 24.01276 24.06796 24.09403 24.18796 35.52541 49.89495 49.92738 49.93358 49.95996 163.35346 189.13451 189.22845 189.31817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.067449 0.246891 -0.229940 -0.518762 0.095124 0.008961 -0.262207 -0.278042 -0.186656 -0.567414 -0.205035 0.316580 -0.045243 0.590257 -0.649889 -0.633260 -0.502432 -0.544917 -0.366479 -0.029649 -0.346003 -0.448222 -0.194999 0.220902 0.215943 0.279238 0.249229 0.201659 0.217537 0.391721 0.169377 0.180581 0.192221 0.177201 0.172448 0.171852 0.173328 0.191024 0.165890 0.173056 0.172149 0.173606 0.200180 0.187525 0.184999 0.178841 0.178274 -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 S S S P O O O O N C C C C C C C C C C C C C C -0.067449 0.246891 -0.229940 -0.518762 0.095124 0.008961 -0.262207 -0.278042 0.205065 -0.130569 0.323432 0.518239 0.172294 0.590257 -0.107709 -0.111758 0.027810 -0.026105 -0.166300 0.157876 -0.161004 -0.269381 -0.016725 0.00000 1.36593532e+00 3.43081090e+00 -1.20690876e-01 3.83711339e+02 4.33357111e+00 3.98895207e+02 -4.21161582e+01 2.86126058e+00 3.85985924e+02 -8.4229 0.0005 0.0013 0.0016 1.5064 9.5194 26.7145 42.1487 43.6280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1781 41.8645 43.4865 52.7273 64.0307 69.3901 73.4622 83.9145 98.2685 100.4838 109.9105 136.3366 144.5610 157.8590 178.6111 197.7440 211.6385 221.8753 229.2192 236.0097 238.6650 248.5640 263.2512 273.3648 296.4655 310.2849 326.4226 332.4341 371.4703 376.1652 395.5708 407.9528 416.7783 420.8323 441.3043 465.6153 467.6246 477.0657 489.0579 527.4262 537.3245 547.8161 616.4373 616.9694 625.4636 638.3888 694.7855 721.6992 726.1678 753.9279 761.6731 800.7551 852.1694 878.4853 879.5205 893.0078 900.2325 943.4384 944.7290 946.6483 948.5281 954.4926 959.4231 983.2988 997.8416 1013.4718 1020.4908 1021.3804 1037.8680 1061.8509 1092.5336 1106.6724 1109.3307 1110.8888 1115.7205 1160.2917 1162.6377 1182.3338 1194.2958 1197.8666 1201.7459 1216.1277 1224.1898 1276.7146 1326.4070 1330.6043 1347.8225 1359.8278 1367.9738 1370.6161 1385.1347 1402.2280 1405.8922 1411.0088 1412.9568 1418.5860 1448.3989 1467.2376 1467.7822 1470.2746 1470.8576 1471.9146 1478.2840 1478.9365 1481.0431 1487.6370 1488.5439 1490.2378 1504.3037 1618.1799 1621.9435 3035.2806 3040.3076 3041.1025 3045.5467 3065.8060 3074.4563 3075.0295 3081.4208 3106.1756 3107.5054 3110.0042 3110.4948 3113.1570 3116.4639 3122.5363 3124.6166 3130.2363 3144.0174 3180.9890 3190.9318 3199.6699 3209.2828 3218.2986 3434.3729 5.1273 4.2864 4.6708 3.8120 3.8491 5.0776 4.6653 3.7314 3.9158 3.7302 5.7062 4.5719 5.1187 5.5726 4.6529 5.0541 6.2908 1.2304 2.7667 1.1352 1.5233 3.1426 1.4493 1.9446 3.4503 8.6195 3.2591 4.3029 3.2565 3.3403 3.9131 2.8456 3.4404 3.9953 4.2241 2.7479 3.0903 3.8875 3.1944 7.3795 4.6471 5.2962 7.0134 5.5758 6.4235 4.0430 2.1185 5.3787 4.1930 3.8447 1.6501 1.6504 1.2529 3.9312 3.2357 3.2568 2.9138 2.6712 1.3535 1.5422 1.3039 1.3332 1.5224 1.9784 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/w #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 bensulide CONF321 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 705 A 682 A 682 1076 705 105 105 3036.0420308533 47 47 47 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 -0.0741222156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.862234 0.000000 6.795905 3.339951 0.000000 4.927678 2.109653 1.958913 0.000000 4.852034 3.011803 3.046880 1.608963 0.000000 3.918622 2.957146 3.046276 1.612452 2.463394 0.000000 1.471539 5.650927 8.016218 6.116144 5.996870 5.267154 0.000000 1.470557 5.694975 7.057213 5.364318 5.414489 4.015550 2.538258 0.000000 1.667164 3.491119 5.707665 3.932599 4.324351 3.067648 2.520752 2.501407 0.000000 2.706848 2.841947 5.762627 4.012162 4.374906 3.726275 3.010648 3.875905 1.476358 0.000000 3.595541 1.857514 4.870402 3.138653 3.297175 3.451399 4.106755 4.767711 2.540773 1.524368 0.000000 6.081814 3.739428 3.539497 2.722849 1.482634 3.903596 7.084168 6.769549 5.603078 5.392593 4.067359 0.000000 4.715998 4.353284 3.430248 2.729102 3.443318 1.491437 6.155015 4.343572 4.132005 5.057077 4.931206 4.795332 0.000000 1.793038 4.904738 6.513417 4.605401 3.954032 3.924361 2.645405 2.645374 2.823385 3.426620 3.582372 4.963581 4.758958 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9484,-.8657,.0562;1.3083,-.7641,2.4039;3.8397,-1.1256,.2552;1.9596,-.596,.4043;1.5754,.8812,-.1046;.8928,-1.4619,-.4396;-4.1365,-.6467,.8963;-3.0543,-1.734,-1.126;-1.7971,-1.5758,1.0308;-1.5247,-.9835,2.3554;-.3766,.0178,2.4085;2.3633,2.0912,.232;1.2287,-2.1362,-1.7268;-2.3573,.737,-.4886;1.5718,2.9102,1.2332;2.6196,2.8022,-1.0821;1.5202,-1.113,-2.809;.0424,-3.0254,-2.0307;-1.5813,.8008,-1.6439;-2.639,1.8674,.2783;-1.0686,2.0331,-2.0371;-2.1221,3.0938,-.1324;-1.3382,3.1756,-1.284;-1.3417,-1.808,3.0459;-2.4342,-.4882,2.6989;-.4231,.7541,1.608;-.4156,.5534,3.3582;3.308,1.7613,.6704;2.1155,-2.7409,-1.5269;-.9598,-1.7848,.4818;2.1202,3.8282,1.4604;1.4245,2.3604,2.1645;.5966,3.1783,.8218;1.6759,3.0956,-1.5482;3.2134,3.7018,-.9005;3.1677,2.1541,-1.7693;1.7429,-1.6433,-3.7389;2.3842,-.4947,-2.5594;.6604,-.4635,-2.9786;-.8554,-2.4297,-2.2041;.2561,-3.608,-2.9303;-.1449,-3.7164,-1.206;-1.3847,-.0913,-2.2222;-3.2456,1.7931,1.1714;-.4546,2.0963,-2.9272;-2.3302,3.9831,.4503;-.9314,4.1317,-1.5913; 0.2563278 0.1767806 0.1570290 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= 1.11D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 696 694 694 695 696 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.98916333931 -2439.98916333889 0.000000000415 -2439.98916334 2 2.433938549940e+03 -1.183071575062e+04 3.920812350984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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. PT807.300S 2023-05-23T21:34:16.000 -89.08130 -88.86387 -88.81437 -77.19560 -19.16141 -19.15913 -19.13553 -19.13502 -14.35233 -10.23911 -10.23771 -10.22039 -10.21895 -10.21171 -10.19711 -10.19559 -10.18852 -10.18764 -10.18691 -10.15758 -10.15697 -10.15663 -10.15629 -8.14281 -7.95062 -7.90228 -6.67749 -6.10569 -6.10527 -6.10369 -5.91432 -5.91052 -5.90472 -5.86672 -5.85889 -5.85883 -4.83953 -4.83910 -4.83789 -1.13718 -1.08008 -1.03817 -1.02705 -0.93935 -0.88093 -0.81955 -0.79870 -0.78509 -0.78277 -0.76711 -0.74745 -0.71469 -0.69389 -0.69239 -0.67644 -0.63990 -0.62579 -0.62352 -0.60429 -0.59644 -0.56577 -0.55325 -0.53328 -0.53142 -0.50766 -0.49587 -0.49057 -0.47846 -0.47000 -0.46206 -0.45942 -0.45685 -0.45543 -0.44695 -0.44120 -0.43807 -0.42865 -0.41633 -0.40586 -0.39853 -0.39468 -0.38937 -0.38797 -0.38504 -0.38251 -0.38060 -0.37253 -0.36660 -0.36435 -0.36346 -0.35886 -0.34728 -0.34416 -0.33624 -0.33457 -0.33034 -0.32438 -0.32017 -0.30856 -0.30015 -0.27597 -0.27256 -0.26689 -0.25329 -0.24769 -0.04916 -0.03100 -0.01868 -0.00409 0.00101 0.01344 0.01464 0.01900 0.02100 0.02628 0.03040 0.03195 0.03391 0.03468 0.04301 0.04571 0.04868 0.04964 0.05268 0.05363 0.05781 0.06300 0.06644 0.07079 0.07397 0.07455 0.07984 0.08135 0.08214 0.08640 0.08888 0.09033 0.09145 0.09426 0.09690 0.09958 0.10249 0.10380 0.11128 0.11386 0.11843 0.11925 0.12368 0.12514 0.12650 0.12948 0.13236 0.13451 0.13510 0.13719 0.14283 0.14592 0.14663 0.14986 0.15229 0.15526 0.15709 0.15886 0.16243 0.16592 0.16897 0.17286 0.17441 0.17822 0.17999 0.18340 0.18702 0.18878 0.19021 0.19313 0.19508 0.19917 0.20123 0.20291 0.20615 0.20978 0.21295 0.21330 0.21646 0.21843 0.21963 0.22162 0.22522 0.22672 0.22853 0.22999 0.23332 0.23824 0.24044 0.24328 0.24404 0.25020 0.25464 0.25587 0.25768 0.25945 0.26210 0.26428 0.26550 0.26841 0.27262 0.27341 0.27627 0.27921 0.28153 0.28717 0.29145 0.29239 0.29374 0.29736 0.30246 0.30685 0.31040 0.31273 0.31682 0.31932 0.32497 0.32788 0.32932 0.33123 0.33376 0.33894 0.34074 0.34481 0.34530 0.35324 0.35373 0.35744 0.36324 0.36816 0.37128 0.37273 0.37463 0.37654 0.38449 0.38690 0.39211 0.39898 0.40866 0.40988 0.41712 0.42024 0.42256 0.42880 0.43063 0.43372 0.44125 0.45341 0.45620 0.46104 0.46747 0.47568 0.48287 0.49612 0.49782 0.50315 0.51211 0.51401 0.52245 0.53179 0.54415 0.54972 0.55013 0.55541 0.56548 0.56796 0.57164 0.57778 0.58932 0.59777 0.60778 0.61254 0.61638 0.61931 0.61963 0.62537 0.63828 0.64165 0.64694 0.65299 0.65602 0.65977 0.66154 0.66547 0.67137 0.68019 0.68035 0.68690 0.68856 0.68904 0.69461 0.69941 0.70730 0.70877 0.71620 0.71826 0.72176 0.72353 0.72501 0.72721 0.73205 0.73575 0.74347 0.74495 0.74873 0.75326 0.75593 0.76592 0.76860 0.77443 0.77779 0.78439 0.78808 0.79124 0.80059 0.80523 0.81469 0.81630 0.82803 0.83378 0.84573 0.85038 0.85896 0.85993 0.86592 0.87052 0.87388 0.88232 0.88552 0.89454 0.89952 0.90428 0.91223 0.92017 0.92279 0.93296 0.94127 0.94348 0.95878 0.96762 0.96969 0.98081 0.98471 0.99705 0.99940 1.00681 1.00844 1.02756 1.03106 1.03677 1.04277 1.04608 1.05303 1.07164 1.07806 1.08776 1.09257 1.10018 1.11702 1.11870 1.13111 1.13907 1.14896 1.15275 1.15958 1.17371 1.18339 1.18907 1.19099 1.19387 1.20821 1.21117 1.22150 1.22635 1.23550 1.24863 1.26086 1.26281 1.27079 1.28851 1.29921 1.31293 1.33089 1.35397 1.35912 1.36049 1.36976 1.39993 1.40964 1.43575 1.44791 1.45825 1.46386 1.47305 1.47569 1.47912 1.49550 1.50162 1.51158 1.52064 1.52736 1.52923 1.53860 1.54445 1.55288 1.56025 1.57233 1.58001 1.58116 1.59047 1.59948 1.60562 1.60947 1.61295 1.61647 1.62466 1.63191 1.63453 1.63985 1.64615 1.64892 1.66090 1.66188 1.66655 1.67112 1.67822 1.68116 1.68524 1.69796 1.70150 1.70802 1.71223 1.72165 1.73088 1.74000 1.75146 1.75948 1.76195 1.76840 1.77970 1.78236 1.79686 1.80153 1.80885 1.81540 1.81909 1.82440 1.82913 1.83638 1.85173 1.85956 1.86941 1.87774 1.88629 1.89697 1.90358 1.91605 1.92174 1.92963 1.93680 1.94036 1.94852 1.95872 1.96103 1.96577 1.97691 1.97971 1.98494 1.99461 2.00004 2.00663 2.01477 2.03194 2.03904 2.04325 2.05126 2.07634 2.07780 2.08759 2.09318 2.09727 2.10590 2.11983 2.12504 2.13502 2.14343 2.15898 2.16218 2.18264 2.18364 2.22593 2.26685 2.28500 2.29531 2.29922 2.30604 2.32093 2.32776 2.34110 2.36230 2.37737 2.38884 2.39903 2.40746 2.41861 2.44805 2.45516 2.46056 2.48477 2.50091 2.51254 2.51384 2.52065 2.52147 2.53100 2.53962 2.54647 2.54781 2.55440 2.55691 2.58264 2.59336 2.60546 2.60872 2.61673 2.62257 2.62535 2.64168 2.64901 2.65529 2.67604 2.67917 2.68969 2.69765 2.70746 2.71747 2.72247 2.73555 2.74625 2.75352 2.76401 2.76555 2.77549 2.78204 2.78774 2.79434 2.80604 2.81681 2.82079 2.83400 2.83651 2.84704 2.85233 2.85878 2.87197 2.87446 2.88306 2.89070 2.89920 2.90757 2.91693 2.92944 2.93256 2.93531 2.94788 2.95257 2.95764 2.96346 2.98476 2.99032 3.00790 3.01758 3.02996 3.03027 3.03480 3.04091 3.07876 3.09147 3.10645 3.11682 3.13282 3.17381 3.18499 3.20725 3.21682 3.23399 3.26905 3.27882 3.31217 3.39833 3.41873 3.43158 3.43883 3.45015 3.49216 3.53625 3.56159 3.56543 3.59694 3.65536 3.73087 3.79871 3.80327 3.80930 3.81067 3.81170 3.85167 3.85415 3.86226 3.87057 3.87763 3.95197 3.97196 4.00350 4.04204 4.04750 4.12094 4.15370 4.16572 4.17095 4.17761 4.30693 4.31392 4.35925 4.79954 4.83579 5.06941 5.07912 5.08270 5.12491 5.14383 5.15865 5.20354 5.22153 5.27023 5.31234 5.48431 5.53698 7.20953 7.94353 8.02506 8.20219 13.97497 14.02078 14.04821 17.36915 17.37142 17.38662 17.39449 17.43745 17.47457 17.50214 17.53181 17.56741 23.62374 23.81862 23.83378 23.87111 23.90792 23.96246 23.98818 23.99093 23.99514 24.00634 24.01276 24.06796 24.09403 24.18796 35.52541 49.89495 49.92738 49.93358 49.95996 163.35346 189.13451 189.22845 189.31817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.067449 0.246891 -0.229940 -0.518762 0.095124 0.008961 -0.262207 -0.278042 -0.186656 -0.567414 -0.205035 0.316581 -0.045243 0.590257 -0.649889 -0.633260 -0.502432 -0.544917 -0.366479 -0.029650 -0.346003 -0.448222 -0.194999 0.220902 0.215943 0.279238 0.249229 0.201659 0.217537 0.391721 0.169377 0.180581 0.192221 0.177201 0.172448 0.171852 0.173328 0.191024 0.165890 0.173056 0.172149 0.173606 0.200180 0.187525 0.184999 0.178841 0.178274 -0.00000 3.4719 8.7203 -0.3068 9.3910 -223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477 -45.5457 22.6210 22.9247 -5.7034 -13.1984 5.0477 77.2412 63.3529 3.7704 19.0430 92.2125 -8.4196 -6.6873 -0.8264 -12.9339 13.3040 -6392.3790 -3127.5992 -2253.2542 1.8210 -42.3107 1.2038 33.2766 -125.9027 38.7322 -1505.5281 -1368.9778 -920.7263 49.9670 -69.4547 -4.5571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Wavefunction bensulide CONF321 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9891633 RMSD=3.050e-10 Dipole=1.0793413,-0.3689221,-3.514218 Quadrupole=-34.9681932,18.9241924,16.0440009,1.2304792,6.7985851,-4.6323654 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7867817417 0.6892503338 1.0639223268 0 1.8537742402 2.0860306702 0.6695114139 0 3.8918098608 -0.552609413 0.8676577461 0 2.054954429 -0.0040021611 0.4647533295 0 1.4749279863 -0.4041380901 -0.9816982108 0 0.8935462545 -0.6129874292 1.4029798355 0 -3.7822870587 1.763640765 0.922212185 0 -3.0825575356 -0.4532718039 1.9412468002 0 -1.4110706132 1.3909231359 1.6920213821 0 -0.9045926016 2.6345475431 1.078416377 0 0.1599509685 2.454895454 0.0022339926 0 2.2343108599 -0.2283482817 -2.2429037374 0 0.9935644857 -1.949375205 2.0575403232 0 -2.4316775781 0.0495003742 -0.5730283687 0 1.6198952959 0.9263835571 -3.0102984864 0 2.1592863662 -1.5590177336 -2.9651314417 0 0.9813253478 -3.057563421 1.0207331099 0 -0.1686057928 -2.0056277596 3.0252125488 0 -1.9234910893 -1.2428295336 -0.6847556405 0 -2.6191000279 0.8708525519 -1.6845097931 0 -1.5882084944 -1.7220181507 -1.9473639997 0 -2.283090871 0.3737698823 -2.9413775388 0 -1.76751751 -0.9164705353 -3.0716981125 0 -0.5255606863 3.2617908428 1.8865261967 0 -1.7516199339 3.1677097781 0.6440347283 0 -0.1034402052 1.6903485279 -0.7266379448 0 0.2872256933 3.397256726 -0.5326842407 0 3.2700373754 -0.0029532217 -1.9785218891 0 1.9406124572 -1.9479588775 2.6008121311 0 -0.6967832962 0.6752444907 1.8462135557 0 2.1419614245 1.0425830143 -3.9637761121 0 1.709590332 1.8616790276 -2.4549889801 0 0.5642141468 0.7331534473 -3.2111167454 0 1.1210432276 -1.8120857027 -3.1930360243 0 2.7171590966 -1.4971501897 -3.9030928849 0 2.5913664447 -2.353510968 -2.3529376799 0 1.0369041774 -4.0192157334 1.5379540703 0 1.8356880266 -2.9892690047 0.3450298357 0 0.0639942111 -3.034598015 0.4309006811 0 -1.1201661355 -1.9789927068 2.4916788036 0 -0.1118810187 -2.9364111661 3.5951596235 0 -0.1311809615 -1.1676338316 3.7245304634 0 -1.7949705721 -1.8593589622 0.1940244086 0 -3.016847229 1.8711240878 -1.5726795105 0 -1.1819258389 -2.7209553511 -2.0486107068 0 -2.4216980316 0.9969298241 -3.816691115 0 -1.4991550649 -1.2922905983 -4.0519304411 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7868,.6893,1.0639;1.8538,2.086,.6695;3.8918,-.5526,.8677;2.055,-.004,.4648;1.4749,-.4041,-.9817;.8935,-.613,1.403;-3.7823,1.7636,.9222;-3.0826,-.4533,1.9412;-1.4111,1.3909,1.692;-.9046,2.6345,1.0784;.16,2.4549,.0022;2.2343,-.2283,-2.2429;.9936,-1.9494,2.0575;-2.4317,.0495,-.573;1.6199,.9264,-3.0103;2.1593,-1.559,-2.9651;.9813,-3.0576,1.0207;-.1686,-2.0056,3.0252;-1.9235,-1.2428,-.6848;-2.6191,.8709,-1.6845;-1.5882,-1.722,-1.9474;-2.2831,.3738,-2.9414;-1.7675,-.9165,-3.0717;-.5256,3.2618,1.8865;-1.7516,3.1677,.644;-.1034,1.6903,-.7266;.2872,3.3973,-.5327;3.27,-.003,-1.9785;1.9406,-1.948,2.6008;-.6968,.6752,1.8462;2.142,1.0426,-3.9638;1.7096,1.8617,-2.455;.5642,.7332,-3.2111;1.121,-1.8121,-3.193;2.7172,-1.4971,-3.9031;2.5914,-2.3535,-2.3529;1.0369,-4.0192,1.538;1.8357,-2.9893,.345;.064,-3.0346,.4309;-1.1202,-1.979,2.4917;-.1119,-2.9364,3.5952;-.1312,-1.1676,3.7245;-1.795,-1.8594,.194;-3.0168,1.8711,-1.5727;-1.1819,-2.721,-2.0486;-2.4217,.9969,-3.8167;-1.4992,-1.2923,-4.0519; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/w #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 bensulide CONF321 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 705 A 682 A 682 1076 705 105 105 3036.0420308533 47 47 47 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 -0.0741222156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.862234 0.000000 6.795905 3.339951 0.000000 4.927678 2.109653 1.958913 0.000000 4.852034 3.011803 3.046880 1.608963 0.000000 3.918622 2.957146 3.046276 1.612452 2.463394 0.000000 1.471539 5.650927 8.016218 6.116144 5.996870 5.267154 0.000000 1.470557 5.694975 7.057213 5.364318 5.414489 4.015550 2.538258 0.000000 1.667164 3.491119 5.707665 3.932599 4.324351 3.067648 2.520752 2.501407 0.000000 2.706848 2.841947 5.762627 4.012162 4.374906 3.726275 3.010648 3.875905 1.476358 0.000000 3.595541 1.857514 4.870402 3.138653 3.297175 3.451399 4.106755 4.767711 2.540773 1.524368 0.000000 6.081814 3.739428 3.539497 2.722849 1.482634 3.903596 7.084168 6.769549 5.603078 5.392593 4.067359 0.000000 4.715998 4.353284 3.430248 2.729102 3.443318 1.491437 6.155015 4.343572 4.132005 5.057077 4.931206 4.795332 0.000000 1.793038 4.904738 6.513417 4.605401 3.954032 3.924361 2.645405 2.645374 2.823385 3.426620 3.582372 4.963581 4.758958 0.000000 6.006189 3.865292 4.731549 3.623655 2.430334 4.730145 6.734183 6.966657 5.613766 5.099848 3.680100 1.516511 5.860484 4.808789 0.000000 6.763991 5.156583 4.324901 3.767369 2.395016 4.645155 7.839247 7.264444 6.568004 6.582068 5.377183 1.515890 5.170930 5.420926 2.543659 0.000000 5.314048 5.228870 3.843065 3.284209 3.360661 2.475837 6.778327 4.913738 5.095412 5.996678 5.665616 4.497305 1.517630 4.882879 5.703404 4.418184 0.000000 4.238381 5.136245 4.822166 3.937852 4.617500 2.387311 5.629271 3.475040 3.854566 5.085560 5.398390 6.056879 1.513339 4.721481 6.944265 6.442264 2.539064 0.000000 2.745192 5.213740 6.058392 4.322510 3.512952 3.562449 3.882825 2.977033 3.584452 4.379610 4.299518 4.554593 4.065539 1.393145 4.761221 4.687127 3.826213 4.174368 0.000000 2.759525 5.198527 7.136648 5.218380 4.345182 4.906430 2.990832 3.887700 3.623641 3.699178 3.616272 5.007559 5.916753 1.394682 4.441833 5.511555 5.976107 6.038257 2.439474 0.000000 4.039634 5.761642 6.270763 4.694947 3.471617 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4.849782 3.153073 3.725383 2.094074 3.399812 2.640928 1.022828 2.114608 2.702112 5.111621 3.128988 3.042063 5.386630 6.024791 4.175083 2.975918 3.404354 4.024869 4.575231 5.052553 5.278815 2.592521 2.961469 2.828791 3.746569 5.551956 3.795586 0.000000 7.049475 4.758066 5.380461 4.551350 3.380935 5.753392 7.712945 8.025115 6.688305 6.102421 4.653195 2.141307 6.821062 5.779408 1.093241 2.786740 6.557714 7.967200 5.701139 5.281312 5.061927 4.590610 4.462927 6.801955 6.395941 3.992555 4.555977 2.511361 7.216488 6.476835 0.000000 5.828781 3.135861 4.650898 3.482088 2.712854 4.655516 6.447931 6.902939 5.211318 4.462761 2.965001 2.165300 5.949769 4.896516 1.091417 3.487641 6.067121 6.965364 5.096173 4.506987 4.896534 4.288584 4.493186 5.079859 4.825934 2.510703 2.841896 2.477674 6.334654 5.069379 1.770396 0.000000 5.432040 4.307263 5.418716 4.034566 2.663295 4.817722 6.085917 6.422881 5.326835 4.916583 3.667894 2.156651 5.927820 4.049970 1.091846 2.803357 5.696672 6.850529 4.059025 3.533126 3.501123 2.882544 2.859662 5.793754 5.113936 2.744926 3.787898 3.063107 6.546858 5.212491 1.775255 1.776847 0.000000 6.296783 5.536378 5.074708 4.185783 2.645291 4.755308 7.332376 6.773293 6.366683 6.490073 5.416694 2.156465 5.253918 4.790800 2.789527 1.092672 4.396201 6.353524 3.985563 4.843808 2.983263 4.053323 3.026654 7.365968 6.911850 4.455281 5.908466 3.060422 5.853104 5.906381 3.128170 3.793105 2.605500 0.000000 7.729486 5.873102 5.003201 4.663270 3.357434 5.679940 8.726920 8.299560 7.529180 7.416431 6.116335 2.144581 6.221289 6.323921 2.806169 1.093079 5.449043 7.522473 5.653141 6.245415 4.734092 5.424734 4.597905 8.165932 7.899827 5.310913 6.420238 2.498454 6.565595 7.030564 2.604761 3.793934 3.176202 1.775092 0.000000 7.061006 5.421141 3.912369 3.707737 2.631879 4.474252 8.264442 7.365076 6.811900 6.991184 5.880424 2.157756 4.708356 5.845811 3.483330 1.092105 3.803890 6.054995 4.939674 6.163788 4.246424 5.616463 4.645597 7.695447 7.637228 5.124415 6.457067 2.475056 5.012743 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6.240925 4.916933 3.683044 4.545832 5.974887 4.967268 5.563486 6.207787 5.726782 4.233381 4.710475 3.378557 4.698737 3.654286 3.770124 5.223236 2.143566 3.885759 1.083140 3.403957 2.155410 7.190923 6.500098 4.729730 6.472168 5.216553 5.653751 5.190298 5.374040 5.433834 4.041199 2.727530 4.487724 3.803336 4.412724 3.861023 2.792609 4.600929 5.748353 6.070093 2.479432 4.967961 0.000000 4.903911 6.292203 8.012776 6.274795 5.018353 6.389651 4.989614 5.974418 5.614491 5.380100 4.834746 5.065228 7.406168 3.379211 4.121859 5.314456 7.170785 7.804064 3.882493 2.145008 3.403199 1.083381 2.155010 6.422742 5.005933 3.924739 4.887181 6.064197 8.299787 5.928516 4.566257 4.435039 3.058099 4.564047 5.712771 6.204744 8.111465 7.164847 6.361912 7.095466 8.702986 8.173238 4.963568 2.480727 4.299513 0.000000 5.635285 6.704267 7.335665 5.889976 4.365812 5.995208 6.268453 6.255341 6.340377 6.487991 5.764572 4.282910 6.631067 3.843535 3.966861 3.825764 5.916155 7.236378 3.394168 3.396785 2.149836 2.150265 1.083566 7.546709 6.481314 4.679928 6.129283 5.357855 7.518037 6.269218 4.326330 4.774285 3.011127 2.805945 4.223911 4.554682 6.716735 5.773575 5.057158 6.590449 7.943906 7.896850 4.293857 4.296192 2.480929 2.479305 0.000000 C14H24NO4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9484,-.8657,.0562;1.3083,-.7641,2.4039;3.8397,-1.1256,.2552;1.9596,-.596,.4043;1.5754,.8812,-.1046;.8928,-1.4619,-.4396;-4.1365,-.6467,.8963;-3.0543,-1.734,-1.126;-1.7971,-1.5758,1.0308;-1.5247,-.9835,2.3554;-.3766,.0178,2.4085;2.3633,2.0912,.232;1.2287,-2.1362,-1.7268;-2.3573,.737,-.4886;1.5718,2.9102,1.2332;2.6196,2.8022,-1.0821;1.5202,-1.113,-2.809;.0424,-3.0254,-2.0307;-1.5813,.8008,-1.6439;-2.639,1.8674,.2783;-1.0686,2.0331,-2.0371;-2.1221,3.0938,-.1324;-1.3382,3.1756,-1.284;-1.3417,-1.808,3.0459;-2.4342,-.4882,2.6989;-.4231,.7541,1.608;-.4156,.5534,3.3582;3.308,1.7613,.6704;2.1155,-2.7409,-1.5269;-.9598,-1.7848,.4818;2.1202,3.8282,1.4604;1.4245,2.3604,2.1645;.5966,3.1783,.8218;1.6759,3.0956,-1.5482;3.2134,3.7018,-.9005;3.1677,2.1541,-1.7693;1.7429,-1.6433,-3.7389;2.3842,-.4947,-2.5594;.6604,-.4635,-2.9786;-.8554,-2.4297,-2.2041;.2561,-3.608,-2.9303;-.1449,-3.7164,-1.206;-1.3847,-.0913,-2.2222;-3.2456,1.7931,1.1714;-.4546,2.0963,-2.9272;-2.3302,3.9831,.4503;-.9314,4.1317,-1.5913; 0.2563278 0.1767806 0.1570290 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= 1.11D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 696 694 694 695 696 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.98916333931 -2439.98916333921 0.000000000108 -2439.98916334 2 2.433938549940e+03 -1.183071575062e+04 3.920812350984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8990 253.08 0.0075 0.000 105 106 0.69958 -2439.80912782 2 Singlet-A 5.0838 243.88 0.0010 0.000 102 106 -0.14188 104 106 0.67632 3 Singlet-A 5.1347 241.46 0.0120 0.000 101 107 -0.16077 102 106 0.49425 103 107 -0.31320 104 106 0.19670 105 107 0.21633 105 108 0.15143 4 Singlet-A 5.1726 239.69 0.0014 0.000 102 106 -0.17931 105 107 0.16502 105 108 0.61777 5 Singlet-A 5.3950 229.81 0.0627 0.000 102 107 0.10089 103 106 0.53973 104 108 0.23254 105 107 0.29927 105 108 -0.14871 6 Singlet-A 5.4058 229.35 0.0138 0.000 104 107 0.21707 104 108 0.57888 105 107 -0.28139 7 Singlet-A 5.4152 228.96 0.0457 0.000 102 106 -0.11637 103 106 -0.40242 104 108 0.15705 105 107 0.46097 105 108 -0.20710 105 109 0.10501 8 Singlet-A 5.5801 222.19 0.0056 0.000 101 106 -0.10685 104 107 0.63625 104 108 -0.22566 9 Singlet-A 5.6248 220.42 0.0188 0.000 101 106 -0.40268 101 108 0.19130 103 108 -0.19015 104 107 -0.15892 105 107 -0.15462 105 109 0.40726 10 Singlet-A 5.6509 219.41 0.0581 0.000 101 106 0.52333 101 108 0.11812 102 106 0.10830 102 107 0.13401 103 108 -0.13395 105 107 -0.10710 105 109 0.36748 PT23383.400S 2023-05-23T22:23:05.000 -89.08130 -88.86387 -88.81437 -77.19560 -19.16141 -19.15913 -19.13553 -19.13502 -14.35233 -10.23911 -10.23771 -10.22039 -10.21895 -10.21171 -10.19711 -10.19559 -10.18852 -10.18764 -10.18691 -10.15758 -10.15697 -10.15663 -10.15629 -8.14281 -7.95062 -7.90228 -6.67749 -6.10569 -6.10527 -6.10369 -5.91432 -5.91052 -5.90472 -5.86672 -5.85889 -5.85883 -4.83953 -4.83910 -4.83789 -1.13718 -1.08008 -1.03817 -1.02705 -0.93935 -0.88093 -0.81955 -0.79870 -0.78509 -0.78277 -0.76711 -0.74745 -0.71469 -0.69389 -0.69239 -0.67644 -0.63990 -0.62579 -0.62352 -0.60429 -0.59644 -0.56577 -0.55325 -0.53328 -0.53142 -0.50766 -0.49587 -0.49057 -0.47846 -0.47000 -0.46206 -0.45942 -0.45685 -0.45543 -0.44695 -0.44120 -0.43807 -0.42865 -0.41633 -0.40586 -0.39853 -0.39468 -0.38937 -0.38797 -0.38504 -0.38251 -0.38060 -0.37253 -0.36660 -0.36435 -0.36346 -0.35886 -0.34728 -0.34416 -0.33624 -0.33457 -0.33034 -0.32438 -0.32017 -0.30856 -0.30015 -0.27597 -0.27256 -0.26689 -0.25329 -0.24769 -0.04916 -0.03100 -0.01868 -0.00409 0.00101 0.01344 0.01464 0.01900 0.02100 0.02628 0.03040 0.03195 0.03391 0.03468 0.04301 0.04571 0.04868 0.04964 0.05268 0.05363 0.05781 0.06300 0.06644 0.07079 0.07397 0.07455 0.07984 0.08135 0.08214 0.08640 0.08888 0.09033 0.09145 0.09426 0.09690 0.09958 0.10249 0.10380 0.11128 0.11386 0.11843 0.11925 0.12368 0.12514 0.12650 0.12948 0.13236 0.13451 0.13510 0.13719 0.14283 0.14592 0.14663 0.14986 0.15229 0.15526 0.15709 0.15886 0.16243 0.16592 0.16897 0.17286 0.17441 0.17822 0.17999 0.18340 0.18702 0.18878 0.19021 0.19313 0.19508 0.19917 0.20123 0.20291 0.20615 0.20978 0.21295 0.21330 0.21646 0.21843 0.21963 0.22162 0.22522 0.22672 0.22853 0.22999 0.23332 0.23824 0.24044 0.24328 0.24404 0.25020 0.25464 0.25587 0.25768 0.25945 0.26210 0.26428 0.26550 0.26841 0.27262 0.27341 0.27627 0.27921 0.28153 0.28717 0.29145 0.29239 0.29374 0.29736 0.30246 0.30685 0.31040 0.31273 0.31682 0.31932 0.32497 0.32788 0.32932 0.33123 0.33376 0.33894 0.34074 0.34481 0.34530 0.35324 0.35373 0.35744 0.36324 0.36816 0.37128 0.37273 0.37463 0.37654 0.38449 0.38690 0.39211 0.39898 0.40866 0.40988 0.41712 0.42024 0.42256 0.42880 0.43063 0.43372 0.44125 0.45341 0.45620 0.46104 0.46747 0.47568 0.48287 0.49612 0.49782 0.50315 0.51211 0.51401 0.52245 0.53179 0.54415 0.54972 0.55013 0.55541 0.56548 0.56796 0.57164 0.57778 0.58932 0.59777 0.60778 0.61254 0.61638 0.61931 0.61963 0.62537 0.63828 0.64165 0.64694 0.65299 0.65602 0.65977 0.66154 0.66547 0.67137 0.68019 0.68035 0.68690 0.68856 0.68904 0.69461 0.69941 0.70730 0.70877 0.71620 0.71826 0.72176 0.72353 0.72501 0.72721 0.73205 0.73575 0.74347 0.74495 0.74873 0.75326 0.75593 0.76592 0.76860 0.77443 0.77779 0.78439 0.78808 0.79124 0.80059 0.80523 0.81469 0.81630 0.82803 0.83378 0.84573 0.85038 0.85896 0.85993 0.86592 0.87052 0.87388 0.88232 0.88552 0.89454 0.89952 0.90428 0.91223 0.92017 0.92279 0.93296 0.94127 0.94348 0.95878 0.96762 0.96969 0.98081 0.98471 0.99705 0.99940 1.00681 1.00844 1.02756 1.03106 1.03677 1.04277 1.04608 1.05303 1.07164 1.07806 1.08776 1.09257 1.10018 1.11702 1.11870 1.13111 1.13907 1.14896 1.15275 1.15958 1.17371 1.18339 1.18907 1.19099 1.19387 1.20821 1.21117 1.22150 1.22635 1.23550 1.24863 1.26086 1.26281 1.27079 1.28851 1.29921 1.31293 1.33089 1.35397 1.35912 1.36049 1.36976 1.39993 1.40964 1.43575 1.44791 1.45825 1.46386 1.47305 1.47569 1.47912 1.49550 1.50162 1.51158 1.52064 1.52736 1.52923 1.53860 1.54445 1.55288 1.56025 1.57233 1.58001 1.58116 1.59047 1.59948 1.60562 1.60947 1.61295 1.61647 1.62466 1.63191 1.63453 1.63985 1.64615 1.64892 1.66090 1.66188 1.66655 1.67112 1.67822 1.68116 1.68524 1.69796 1.70150 1.70802 1.71223 1.72165 1.73088 1.74000 1.75146 1.75948 1.76195 1.76840 1.77970 1.78236 1.79686 1.80153 1.80885 1.81540 1.81909 1.82440 1.82913 1.83638 1.85173 1.85956 1.86941 1.87774 1.88629 1.89697 1.90358 1.91605 1.92174 1.92963 1.93680 1.94036 1.94852 1.95872 1.96103 1.96577 1.97691 1.97971 1.98494 1.99461 2.00004 2.00663 2.01477 2.03194 2.03904 2.04325 2.05126 2.07634 2.07780 2.08759 2.09318 2.09727 2.10590 2.11983 2.12504 2.13502 2.14343 2.15898 2.16218 2.18264 2.18364 2.22593 2.26685 2.28500 2.29531 2.29922 2.30604 2.32093 2.32776 2.34110 2.36230 2.37737 2.38884 2.39903 2.40746 2.41861 2.44805 2.45516 2.46056 2.48477 2.50091 2.51254 2.51384 2.52065 2.52147 2.53100 2.53962 2.54647 2.54781 2.55440 2.55691 2.58264 2.59336 2.60546 2.60872 2.61673 2.62257 2.62535 2.64168 2.64901 2.65529 2.67604 2.67917 2.68969 2.69765 2.70746 2.71747 2.72247 2.73555 2.74625 2.75352 2.76401 2.76555 2.77549 2.78204 2.78774 2.79434 2.80604 2.81681 2.82079 2.83400 2.83651 2.84704 2.85233 2.85878 2.87197 2.87446 2.88306 2.89070 2.89920 2.90757 2.91693 2.92944 2.93256 2.93531 2.94788 2.95257 2.95764 2.96346 2.98476 2.99032 3.00790 3.01758 3.02996 3.03027 3.03480 3.04091 3.07876 3.09147 3.10645 3.11682 3.13282 3.17381 3.18499 3.20725 3.21682 3.23399 3.26905 3.27882 3.31217 3.39833 3.41873 3.43158 3.43883 3.45015 3.49216 3.53625 3.56159 3.56543 3.59694 3.65536 3.73087 3.79871 3.80327 3.80930 3.81067 3.81170 3.85167 3.85415 3.86226 3.87057 3.87763 3.95197 3.97196 4.00350 4.04204 4.04750 4.12094 4.15370 4.16572 4.17095 4.17761 4.30693 4.31392 4.35925 4.79954 4.83579 5.06941 5.07912 5.08270 5.12491 5.14383 5.15865 5.20354 5.22153 5.27023 5.31234 5.48431 5.53698 7.20953 7.94353 8.02506 8.20219 13.97497 14.02078 14.04821 17.36915 17.37142 17.38662 17.39449 17.43745 17.47457 17.50214 17.53181 17.56741 23.62374 23.81862 23.83378 23.87111 23.90792 23.96246 23.98818 23.99093 23.99514 24.00634 24.01276 24.06796 24.09403 24.18796 35.52541 49.89495 49.92738 49.93358 49.95996 163.35346 189.13451 189.22845 189.31817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.067449 0.246891 -0.229940 -0.518762 0.095124 0.008961 -0.262207 -0.278042 -0.186656 -0.567414 -0.205035 0.316581 -0.045243 0.590257 -0.649889 -0.633260 -0.502432 -0.544917 -0.366479 -0.029649 -0.346003 -0.448222 -0.194999 0.220902 0.215943 0.279238 0.249229 0.201659 0.217537 0.391721 0.169377 0.180581 0.192221 0.177201 0.172448 0.171852 0.173328 0.191024 0.165890 0.173056 0.172149 0.173606 0.200180 0.187525 0.184999 0.178841 0.178274 -0.00000 3.4719 8.7203 -0.3068 9.3910 -223.3101 -155.1434 -154.8397 -5.7034 -13.1984 5.0477 -45.5457 22.6210 22.9247 -5.7034 -13.1984 5.0477 77.2412 63.3529 3.7704 19.0430 92.2125 -8.4196 -6.6873 -0.8264 -12.9339 13.3040 -6392.3790 -3127.5992 -2253.2542 1.8210 -42.3107 1.2038 33.2766 -125.9027 38.7322 -1505.5281 -1368.9778 -920.7263 49.9670 -69.4547 -4.5571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Electronic spectrum bensulide CONF321 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9891633 RMSD=2.541e-10 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7867817417 0.6892503338 1.0639223268 0 1.8537742402 2.0860306702 0.6695114139 0 3.8918098608 -0.552609413 0.8676577461 0 2.054954429 -0.0040021611 0.4647533295 0 1.4749279863 -0.4041380901 -0.9816982108 0 0.8935462545 -0.6129874292 1.4029798355 0 -3.7822870587 1.763640765 0.922212185 0 -3.0825575356 -0.4532718039 1.9412468002 0 -1.4110706132 1.3909231359 1.6920213821 0 -0.9045926016 2.6345475431 1.078416377 0 0.1599509685 2.454895454 0.0022339926 0 2.2343108599 -0.2283482817 -2.2429037374 0 0.9935644857 -1.949375205 2.0575403232 0 -2.4316775781 0.0495003742 -0.5730283687 0 1.6198952959 0.9263835571 -3.0102984864 0 2.1592863662 -1.5590177336 -2.9651314417 0 0.9813253478 -3.057563421 1.0207331099 0 -0.1686057928 -2.0056277596 3.0252125488 0 -1.9234910893 -1.2428295336 -0.6847556405 0 -2.6191000279 0.8708525519 -1.6845097931 0 -1.5882084944 -1.7220181507 -1.9473639997 0 -2.283090871 0.3737698823 -2.9413775388 0 -1.76751751 -0.9164705353 -3.0716981125 0 -0.5255606863 3.2617908428 1.8865261967 0 -1.7516199339 3.1677097781 0.6440347283 0 -0.1034402052 1.6903485279 -0.7266379448 0 0.2872256933 3.397256726 -0.5326842407 0 3.2700373754 -0.0029532217 -1.9785218891 0 1.9406124572 -1.9479588775 2.6008121311 0 -0.6967832962 0.6752444907 1.8462135557 0 2.1419614245 1.0425830143 -3.9637761121 0 1.709590332 1.8616790276 -2.4549889801 0 0.5642141468 0.7331534473 -3.2111167454 0 1.1210432276 -1.8120857027 -3.1930360243 0 2.7171590966 -1.4971501897 -3.9030928849 0 2.5913664447 -2.353510968 -2.3529376799 0 1.0369041774 -4.0192157334 1.5379540703 0 1.8356880266 -2.9892690047 0.3450298357 0 0.0639942111 -3.034598015 0.4309006811 0 -1.1201661355 -1.9789927068 2.4916788036 0 -0.1118810187 -2.9364111661 3.5951596235 0 -0.1311809615 -1.1676338316 3.7245304634 0 -1.7949705721 -1.8593589622 0.1940244086 0 -3.016847229 1.8711240878 -1.5726795105 0 -1.1819258389 -2.7209553511 -2.0486107068 0 -2.4216980316 0.9969298241 -3.816691115 0 -1.4991550649 -1.2922905983 -4.0519304411 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7868,.6893,1.0639;1.8538,2.086,.6695;3.8918,-.5526,.8677;2.055,-.004,.4648;1.4749,-.4041,-.9817;.8935,-.613,1.403;-3.7823,1.7636,.9222;-3.0826,-.4533,1.9412;-1.4111,1.3909,1.692;-.9046,2.6345,1.0784;.16,2.4549,.0022;2.2343,-.2283,-2.2429;.9936,-1.9494,2.0575;-2.4317,.0495,-.573;1.6199,.9264,-3.0103;2.1593,-1.559,-2.9651;.9813,-3.0576,1.0207;-.1686,-2.0056,3.0252;-1.9235,-1.2428,-.6848;-2.6191,.8709,-1.6845;-1.5882,-1.722,-1.9474;-2.2831,.3738,-2.9414;-1.7675,-.9165,-3.0717;-.5256,3.2618,1.8865;-1.7516,3.1677,.644;-.1034,1.6903,-.7266;.2872,3.3973,-.5327;3.27,-.003,-1.9785;1.9406,-1.948,2.6008;-.6968,.6752,1.8462;2.142,1.0426,-3.9638;1.7096,1.8617,-2.455;.5642,.7332,-3.2111;1.121,-1.8121,-3.193;2.7172,-1.4971,-3.9031;2.5914,-2.3535,-2.3529;1.0369,-4.0192,1.538;1.8357,-2.9893,.345;.064,-3.0346,.4309;-1.1202,-1.979,2.4917;-.1119,-2.9364,3.5952;-.1312,-1.1676,3.7245;-1.795,-1.8594,.194;-3.0168,1.8711,-1.5727;-1.1819,-2.721,-2.0486;-2.4217,.9969,-3.8167;-1.4992,-1.2923,-4.0519; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/w #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 bensulide CONF321 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1283 A 1145 A 1145 1654 1283 105 105 3036.0420308533 47 47 47 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 -0.0741222156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.862234 0.000000 6.795905 3.339951 0.000000 4.927678 2.109653 1.958913 0.000000 4.852034 3.011803 3.046880 1.608963 0.000000 3.918622 2.957146 3.046276 1.612452 2.463394 0.000000 1.471539 5.650927 8.016218 6.116144 5.996870 5.267154 0.000000 1.470557 5.694975 7.057213 5.364318 5.414489 4.015550 2.538258 0.000000 1.667164 3.491119 5.707665 3.932599 4.324351 3.067648 2.520752 2.501407 0.000000 2.706848 2.841947 5.762627 4.012162 4.374906 3.726275 3.010648 3.875905 1.476358 0.000000 3.595541 1.857514 4.870402 3.138653 3.297175 3.451399 4.106755 4.767711 2.540773 1.524368 0.000000 6.081814 3.739428 3.539497 2.722849 1.482634 3.903596 7.084168 6.769549 5.603078 5.392593 4.067359 0.000000 4.715998 4.353284 3.430248 2.729102 3.443318 1.491437 6.155015 4.343572 4.132005 5.057077 4.931206 4.795332 0.000000 1.793038 4.904738 6.513417 4.605401 3.954032 3.924361 2.645405 2.645374 2.823385 3.426620 3.582372 4.963581 4.758958 0.000000 6.006189 3.865292 4.731549 3.623655 2.430334 4.730145 6.734183 6.966657 5.613766 5.099848 3.680100 1.516511 5.860484 4.808789 0.000000 6.763991 5.156583 4.324901 3.767369 2.395016 4.645155 7.839247 7.264444 6.568004 6.582068 5.377183 1.515890 5.170930 5.420926 2.543659 0.000000 5.314048 5.228870 3.843065 3.284209 3.360661 2.475837 6.778327 4.913738 5.095412 5.996678 5.665616 4.497305 1.517630 4.882879 5.703404 4.418184 0.000000 4.238381 5.136245 4.822166 3.937852 4.617500 2.387311 5.629271 3.475040 3.854566 5.085560 5.398390 6.056879 1.513339 4.721481 6.944265 6.442264 2.539064 0.000000 2.745192 5.213740 6.058392 4.322510 3.512952 3.562449 3.882825 2.977033 3.584452 4.379610 4.299518 4.554593 4.065539 1.393145 4.761221 4.687127 3.826213 4.174368 0.000000 2.759525 5.198527 7.136648 5.218380 4.345182 4.906430 2.990832 3.887700 3.623641 3.699178 3.616272 5.007559 5.916753 1.394682 4.441833 5.511555 5.976107 6.038257 2.439474 0.000000 4.039634 5.761642 6.270763 4.694947 3.471617 4.314378 5.019787 4.354778 4.792380 5.348116 4.929868 4.114614 4.770378 2.395520 4.293692 3.886661 4.146780 5.179018 1.391480 2.802643 0.000000 4.049155 5.751870 7.314118 5.528388 4.309082 5.471577 4.371116 5.016290 4.823215 4.813535 4.354812 4.610567 6.412695 2.395059 3.942516 4.844682 6.174851 6.762601 2.799116 1.392735 2.421415 0.000000 4.551988 6.010442 6.904991 5.286812 3.891534 5.214989 5.214750 5.203220 5.305105 5.529721 4.952807 4.144278 5.916042 2.759993 3.856740 3.980454 5.374794 6.396491 2.414194 2.417438 1.394699 1.395536 0.000000 3.522465 2.919721 5.924602 4.398397 5.066330 4.154707 3.712226 4.510312 2.078968 1.090936 2.161380 6.070433 5.430768 4.472304 5.834038 7.347597 6.553971 5.400900 5.371900 4.780355 6.377012 5.893915 6.601842 0.000000 2.718571 3.764246 6.763067 4.958014 5.080523 4.676171 2.484432 4.070094 2.090746 1.091057 2.138718 5.979571 5.976504 3.415692 5.453880 7.117810 6.809179 5.910953 4.609564 3.383814 5.536379 4.576433 5.521544 1.748101 0.000000 3.377666 2.436490 4.851254 2.991472 2.634991 3.291597 4.032120 4.537384 2.765767 2.188967 1.088651 3.383126 4.711970 2.852485 2.961188 4.548534 5.174233 5.266960 3.452227 2.813830 3.916498 3.374808 3.881233 3.078351 2.603428 0.000000 4.396814 2.370372 5.527696 3.960847 4.007849 4.494049 4.620212 5.683515 3.443675 2.144248 1.091046 4.456569 5.982863 4.312950 3.744302 5.829757 6.675296 6.485181 5.142061 4.019471 5.632544 4.642177 5.410804 2.555690 2.365217 1.761753 0.000000 6.813272 3.658105 2.964703 2.728740 2.092134 4.177847 7.827541 7.478157 6.109710 5.807652 4.431371 1.092442 5.026001 5.872624 2.156664 2.151396 4.854315 6.393147 5.493984 5.960866 5.153514 5.648561 5.235122 6.324849 6.492145 3.976787 4.748583 0.000000 5.627180 4.473314 2.959391 2.890465 3.928693 2.076848 7.024617 5.282173 4.817449 5.604663 5.413732 5.148291 1.091809 5.760211 6.312628 5.583800 2.155946 2.152265 5.120885 6.862992 5.761036 7.344791 6.855040 5.808073 6.605424 5.337355 6.412785 5.149827 0.000000 2.231652 3.143293 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3.501123 2.882544 2.859662 5.793754 5.113936 2.744926 3.787898 3.063107 6.546858 5.212491 1.775255 1.776847 0.000000 6.296783 5.536378 5.074708 4.185783 2.645291 4.755308 7.332376 6.773293 6.366683 6.490073 5.416694 2.156465 5.253918 4.790800 2.789527 1.092672 4.396201 6.353524 3.985563 4.843808 2.983263 4.053323 3.026654 7.365968 6.911850 4.455281 5.908466 3.060422 5.853104 5.906381 3.128170 3.793105 2.605500 0.000000 7.729486 5.873102 5.003201 4.663270 3.357434 5.679940 8.726920 8.299560 7.529180 7.416431 6.116335 2.144581 6.221289 6.323921 2.806169 1.093079 5.449043 7.522473 5.653141 6.245415 4.734092 5.424734 4.597905 8.165932 7.899827 5.310913 6.420238 2.498454 6.565595 7.030564 2.604761 3.793934 3.176202 1.775092 0.000000 7.061006 5.421141 3.912369 3.707737 2.631879 4.474252 8.264442 7.365076 6.811900 6.991184 5.880424 2.157756 4.708356 5.845811 3.483330 1.092105 3.803890 6.054995 4.939674 6.163788 4.246424 5.616463 4.645597 7.695447 7.637228 5.124415 6.457067 2.475056 5.012743 6.133364 3.785528 4.307641 3.791215 1.777852 1.775432 0.000000 6.083990 6.220571 4.540610 4.279033 4.428239 3.411915 7.552825 5.463384 5.940195 6.946449 6.711304 5.486287 2.134499 5.748196 6.744289 5.252627 1.093335 2.778440 4.627386 6.903869 4.931103 7.098246 6.224203 7.454922 7.760596 6.247230 7.736512 5.786437 2.497291 5.013846 7.557248 7.140100 6.735141 5.221185 6.228087 4.508876 0.000000 5.951096 5.085694 3.230803 2.995702 2.928012 2.766515 7.381391 5.759195 5.616219 6.298754 5.706534 3.805126 2.173302 5.318586 5.161117 3.620428 1.091409 3.488284 4.271058 6.234156 4.310924 6.250987 5.380856 6.857657 7.132080 5.177597 6.629919 4.046521 2.486743 4.700598 5.908929 5.602473 5.302759 3.796628 4.588023 2.873024 1.766894 0.000000 4.732302 5.429649 4.582924 3.626235 3.302346 2.738118 6.169146 4.341103 4.832337 5.787629 5.507041 4.442358 2.165125 4.092422 5.472847 4.254482 1.090837 2.800596 2.899176 5.189075 3.179431 5.338356 4.484317 6.489294 6.466104 4.867551 6.507464 5.027415 3.067735 4.042873 6.344646 5.916914 5.264073 3.967973 5.309099 3.821158 1.772454 1.774353 0.000000 3.454796 5.356214 5.458197 4.253282 4.612920 2.665759 4.853599 2.545934 3.475688 4.829962 5.243606 6.060820 2.158057 3.902214 6.798596 6.380279 2.782672 1.091254 3.358125 5.273421 4.471040 6.033737 5.700805 5.309009 5.504641 4.985515 6.327052 6.569727 3.062881 2.764209 7.838641 6.872249 6.535652 6.112844 7.473309 6.114413 3.118502 3.790229 2.600643 0.000000 5.167947 6.135808 5.399196 4.805584 5.466077 3.348856 6.535061 4.210265 4.902617 6.164249 6.484535 6.849905 2.135538 5.627692 7.845528 7.077629 2.799545 1.092893 4.946496 6.975408 5.862923 7.641843 7.160187 6.442691 6.975541 6.331265 7.570583 7.149019 2.485658 4.055241 8.834575 7.933708 7.761972 6.990265 8.142403 6.559511 2.593119 3.789349 3.170664 1.775094 0.000000 4.192740 4.884621 4.972367 4.093821 5.031014 2.597556 5.456733 3.521511 3.509334 4.696453 5.202208 6.487533 2.157551 5.024213 7.266987 7.081737 3.481383 1.092099 4.760235 6.293082 5.882232 7.172236 6.994956 4.811819 5.559719 5.289776 6.255971 6.741630 2.482736 2.691502 8.316387 7.124018 7.224941 7.059470 8.148758 6.764184 3.778500 4.313694 3.790995 1.776603 1.773607 0.000000 2.869812 5.394954 5.873742 4.282238 3.767257 3.200490 4.195928 2.586068 3.599404 4.665846 4.740390 4.983365 3.355104 2.153488 5.448794 5.070169 3.134798 3.268346 1.081148 3.414987 2.155727 3.880190 3.399226 5.540951 5.047357 4.038480 5.700496 5.815540 4.444666 3.218689 6.419346 5.757199 4.886907 4.469625 6.105479 5.096190 3.806658 3.805415 2.212023 2.397684 3.944687 3.963730 0.000000 2.898521 5.366242 7.717465 5.778443 5.069726 5.506045 2.611883 4.213646 3.669793 3.474585 3.593492 5.694879 6.622546 2.158712 4.945570 6.363737 6.855883 6.654494 3.417681 1.082244 3.884851 2.157267 3.402729 4.484035 2.862823 3.039146 3.785178 6.572807 7.521957 4.301355 5.746053 4.808094 4.099202 5.771804 7.046625 7.064588 7.797759 7.130787 6.129603 5.910990 7.632679 6.754373 4.304733 0.000000 4.888039 6.301649 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1.083566 7.546709 6.481314 4.679928 6.129283 5.357855 7.518037 6.269218 4.326330 4.774285 3.011127 2.805945 4.223911 4.554682 6.716735 5.773575 5.057158 6.590449 7.943906 7.896850 4.293857 4.296192 2.480929 2.479305 0.000000 C14H24NO4PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9484,-.8657,.0562;1.3083,-.7641,2.4039;3.8397,-1.1256,.2552;1.9596,-.596,.4043;1.5754,.8812,-.1046;.8928,-1.4619,-.4396;-4.1365,-.6467,.8963;-3.0543,-1.734,-1.126;-1.7971,-1.5758,1.0308;-1.5247,-.9835,2.3554;-.3766,.0178,2.4085;2.3633,2.0912,.232;1.2287,-2.1362,-1.7268;-2.3573,.737,-.4886;1.5718,2.9102,1.2332;2.6196,2.8022,-1.0821;1.5202,-1.113,-2.809;.0424,-3.0254,-2.0307;-1.5813,.8008,-1.6439;-2.639,1.8674,.2783;-1.0686,2.0331,-2.0371;-2.1221,3.0938,-.1324;-1.3382,3.1756,-1.284;-1.3417,-1.808,3.0459;-2.4342,-.4882,2.6989;-.4231,.7541,1.608;-.4156,.5534,3.3582;3.308,1.7613,.6704;2.1155,-2.7409,-1.5269;-.9598,-1.7848,.4818;2.1202,3.8282,1.4604;1.4245,2.3604,2.1645;.5966,3.1783,.8218;1.6759,3.0956,-1.5482;3.2134,3.7018,-.9005;3.1677,2.1541,-1.7693;1.7429,-1.6433,-3.7389;2.3842,-.4947,-2.5594;.6604,-.4635,-2.9786;-.8554,-2.4297,-2.2041;.2561,-3.608,-2.9303;-.1449,-3.7164,-1.206;-1.3847,-.0913,-2.2222;-3.2456,1.7931,1.1714;-.4546,2.0963,-2.9272;-2.3302,3.9831,.4503;-.9314,4.1317,-1.5913; 0.2563278 0.1767806 0.1570290 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= 1145 RedAO= T EigKep= 1.09D-06 NBF= 1145 NBsUse= 1144 1.00D-06 EigRej= 5.77D-07 NBFU= 1144 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= 1254 1249 1251 1254 1254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.99551130611 -2440.13281903614 -0.137307730031 -2440.12690936352 0.005909672619 -2440.13722272027 -0.010313356742 -2440.13740877357 -0.000186053299 -2440.13742705558 -0.000018282017 -2440.13742997892 -0.000002923341 -2440.13743010790 -0.000000128975 -2440.13743012652 -0.000000018623 -2440.13743012707 -0.000000000553 -2440.13743012723 -0.000000000154 -2440.13743012745 -0.000000000225 -2440.13743013 12 2.433443271771e+03 -1.183143371760e+04 3.921877329345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321306456 LenY= 11319659084 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. PT22265.700S 2023-05-23T23:09:32.000 -89.06062 -88.86102 -88.81124 -77.18212 -19.15891 -19.15676 -19.13291 -19.13247 -14.34985 -10.23668 -10.23523 -10.21614 -10.21613 -10.20868 -10.19430 -10.19278 -10.18653 -10.18546 -10.18469 -10.15579 -10.15535 -10.15499 -10.15460 -8.11596 -7.94680 -7.89863 -6.66042 -6.07927 -6.07861 -6.07794 -5.91001 -5.90672 -5.90180 -5.86209 -5.85588 -5.85580 -4.82274 -4.82243 -4.82113 -1.12193 -1.07259 -1.03230 -1.01577 -0.93339 -0.87751 -0.81425 -0.79516 -0.78298 -0.77855 -0.76458 -0.74085 -0.70863 -0.69256 -0.69147 -0.67080 -0.63518 -0.62315 -0.61955 -0.60012 -0.59372 -0.56061 -0.55032 -0.52897 -0.52683 -0.50345 -0.49097 -0.48552 -0.47506 -0.46808 -0.45877 -0.45626 -0.45472 -0.45390 -0.44497 -0.43902 -0.43617 -0.42619 -0.41460 -0.40399 -0.39743 -0.39350 -0.38863 -0.38688 -0.38287 -0.38016 -0.37920 -0.37094 -0.36551 -0.36309 -0.36148 -0.35683 -0.34584 -0.34267 -0.33470 -0.33280 -0.32911 -0.32305 -0.31898 -0.30693 -0.29910 -0.27455 -0.27156 -0.26559 -0.25214 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1.31821 1.32523 1.32750 1.32888 1.33164 1.33410 1.34281 1.34544 1.35102 1.35785 1.35876 1.36266 1.36350 1.36944 1.37191 1.37349 1.37913 1.38148 1.38980 1.39467 1.39866 1.40185 1.40666 1.41054 1.41487 1.41546 1.42073 1.42408 1.42720 1.42920 1.43419 1.43966 1.44003 1.44626 1.45266 1.45590 1.46330 1.46646 1.47117 1.47628 1.48184 1.48254 1.48796 1.49228 1.49317 1.50160 1.50258 1.50676 1.51313 1.51615 1.52215 1.52522 1.52765 1.53524 1.53824 1.54353 1.55421 1.55933 1.56380 1.57292 1.57722 1.58029 1.58613 1.59550 1.59783 1.60039 1.60870 1.61723 1.62012 1.63030 1.63601 1.63711 1.64162 1.65531 1.65915 1.66337 1.66849 1.68063 1.68579 1.68855 1.69230 1.70185 1.70872 1.71460 1.72223 1.73060 1.73641 1.73732 1.74822 1.75419 1.75544 1.76601 1.77401 1.77805 1.78071 1.78837 1.79401 1.80970 1.81848 1.82280 1.82978 1.83325 1.84627 1.85427 1.85808 1.86530 1.86840 1.88166 1.88742 1.89539 1.90499 1.90908 1.91189 1.92830 1.93540 1.94289 1.94799 1.95631 1.95909 1.97189 1.98240 1.98909 1.99037 2.00316 2.00538 2.01388 2.02856 2.02966 2.03303 2.03791 2.04043 2.04498 2.05719 2.06090 2.06237 2.07397 2.08499 2.08776 2.08880 2.09741 2.10397 2.10762 2.10979 2.12072 2.13134 2.13875 2.14378 2.14911 2.15506 2.16554 2.17091 2.17477 2.18816 2.20252 2.20383 2.21045 2.22381 2.23009 2.23685 2.24660 2.25122 2.27017 2.27761 2.28556 2.29359 2.30639 2.31086 2.31685 2.33245 2.33418 2.34081 2.35081 2.35495 2.36579 2.37146 2.37941 2.38944 2.39434 2.39587 2.40067 2.41184 2.42651 2.43386 2.45089 2.46175 2.47351 2.48831 2.49717 2.50022 2.50480 2.51980 2.53278 2.54480 2.55566 2.56660 2.58353 2.59949 2.61990 2.65329 2.66099 2.68588 2.70642 2.72049 2.74532 2.75794 2.77757 2.78513 2.79126 2.80929 2.81199 2.81596 2.83141 2.83986 2.84071 2.84433 2.85001 2.85890 2.86520 2.87783 2.88314 2.89191 2.90003 2.90989 2.91515 2.91890 2.92913 2.93876 2.94208 2.96563 2.97366 2.98291 2.99167 2.99621 3.00765 3.01693 3.02408 3.02548 3.03462 3.04075 3.04142 3.05491 3.06226 3.06428 3.07892 3.08371 3.09452 3.10700 3.10860 3.11892 3.12733 3.13518 3.14264 3.14972 3.16153 3.16549 3.16973 3.17739 3.19006 3.20690 3.21214 3.21574 3.22288 3.23582 3.23826 3.24218 3.24986 3.25350 3.26116 3.26490 3.27367 3.28034 3.28601 3.28827 3.29420 3.30217 3.31029 3.31891 3.33154 3.33681 3.33998 3.35725 3.35897 3.36433 3.37511 3.38321 3.38896 3.40261 3.41499 3.41826 3.42460 3.43125 3.43802 3.44055 3.44888 3.45883 3.46663 3.47812 3.48330 3.48580 3.49933 3.50652 3.52699 3.53317 3.54187 3.54821 3.56647 3.57777 3.58126 3.58580 3.59470 3.59895 3.61552 3.62621 3.64489 3.64895 3.65293 3.65764 3.67588 3.68164 3.68304 3.69421 3.69894 3.70533 3.71541 3.72557 3.73345 3.74450 3.75272 3.75882 3.76160 3.76216 3.78157 3.79021 3.80080 3.80583 3.81510 3.82116 3.83118 3.83963 3.84820 3.86410 3.87225 3.88031 3.89489 3.90585 3.91308 3.93062 3.93581 3.94084 3.94878 3.95822 3.96962 3.97984 4.00117 4.01676 4.03384 4.04359 4.05395 4.06043 4.07997 4.10589 4.13706 4.14359 4.15585 4.16290 4.18145 4.19953 4.21639 4.22269 4.23362 4.24374 4.25304 4.26652 4.27450 4.27949 4.28809 4.29325 4.30958 4.32378 4.32653 4.33781 4.33845 4.34852 4.35300 4.35873 4.36370 4.36717 4.37188 4.37607 4.38639 4.39459 4.40301 4.40685 4.40897 4.41469 4.42137 4.42741 4.42880 4.44609 4.45405 4.46662 4.47939 4.48360 4.49385 4.50050 4.51448 4.51512 4.53954 4.55179 4.55988 4.56501 4.57075 4.57786 4.57846 4.58541 4.58616 4.58949 4.59945 4.60406 4.61107 4.61888 4.62358 4.62968 4.63513 4.64627 4.65264 4.66623 4.68126 4.68417 4.69684 4.70309 4.72510 4.72672 4.72736 4.74112 4.74349 4.76110 4.76457 4.78007 4.78468 4.79782 4.80200 4.82083 4.82902 4.83796 4.84359 4.85571 4.86023 4.87207 4.87710 4.88998 4.92878 4.94768 4.97059 4.98051 5.00610 5.01890 5.03575 5.03992 5.05789 5.06414 5.07462 5.10518 5.13343 5.14922 5.15108 5.17142 5.18426 5.19953 5.22275 5.24286 5.24797 5.26405 5.28050 5.29183 5.29716 5.31358 5.32292 5.33376 5.36643 5.37904 5.38983 5.40729 5.42476 5.48290 5.50297 5.50974 5.52501 5.53175 5.53374 5.54867 5.57835 5.59472 5.61298 5.63000 5.66617 5.68280 5.69453 5.69865 5.70394 5.73653 5.75412 5.79176 5.79642 5.80432 5.81471 5.82114 5.82447 5.82836 5.83564 5.83981 5.84762 5.85768 5.86433 5.88444 5.90902 5.91584 5.93640 5.95462 5.97012 5.98937 6.00646 6.04408 6.06876 6.21576 6.25826 6.28929 6.32404 6.37905 6.54548 6.61053 6.72164 7.11896 7.14303 7.17020 7.18365 7.19003 7.19444 7.20769 7.21396 7.23500 7.26841 7.27101 7.27400 7.30311 7.31132 7.31839 7.32997 7.34380 7.34823 7.38112 7.39047 7.41505 7.44387 7.44963 7.46374 7.47375 7.49040 7.49571 7.51581 7.52551 7.53557 7.59896 7.64208 7.65281 7.67389 7.70671 7.72088 7.73290 7.78614 7.80981 7.86164 7.87984 7.88992 7.90134 7.92387 7.92951 7.96145 7.96964 7.97504 7.98121 8.00945 8.01545 8.06971 8.08532 8.13642 8.16033 8.17944 8.18770 8.20406 8.25555 8.26757 8.27909 8.28301 8.35846 8.37338 8.37923 8.38871 8.44509 8.48575 8.52088 8.52831 8.54142 8.55457 9.16192 9.37185 10.36270 10.47442 10.63567 10.92029 11.08925 14.28420 14.32806 14.35046 14.36823 14.37916 14.38630 14.40135 14.46017 14.46833 14.47743 14.47922 14.50253 14.51599 14.51959 14.53400 14.57028 14.61227 14.67506 14.76036 14.77443 14.82466 14.89755 14.93478 17.46714 17.53240 17.56203 17.81743 17.83485 17.88911 17.93914 17.97311 18.26705 23.96090 24.18031 24.23918 24.25161 24.44964 24.45283 24.47407 24.56146 24.56452 24.94907 24.96075 25.37594 25.39793 25.79963 35.86785 50.10083 50.18093 50.20351 50.23236 164.18019 189.36422 189.44353 190.19805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.487074 -0.481634 -0.841107 0.838413 -0.210392 -0.334195 -0.606291 -0.520021 -0.577062 0.242543 -0.304758 0.476262 0.532004 0.312805 -0.748999 -0.662934 -0.760258 -0.616953 -0.338083 -0.002659 -0.127716 -0.299055 -0.262183 0.169675 0.192354 0.441348 0.175381 0.167442 0.173653 0.331698 0.167668 0.190731 0.273693 0.205305 0.166628 0.163172 0.174815 0.195176 0.227978 0.216456 0.168792 0.159162 0.202723 0.165834 0.155026 0.163037 0.157451 -0.00000 3.1402 8.4541 -0.3052 9.0236 -221.5557 -154.3465 -154.0977 -5.2282 -13.1159 4.8599 -44.8891 22.3201 22.5690 -5.2282 -13.1159 4.8599 69.0388 58.6124 4.8408 17.2939 89.6273 -7.5006 -8.0731 -1.7932 -12.4063 12.9790 -6337.2044 -3125.9554 -2252.5662 6.8816 -48.8771 5.0516 30.8708 -121.5149 37.3274 -1498.5473 -1358.0750 -919.6234 49.3588 -67.4540 -1.8764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Single Point bensulide CONF321water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2440.1374301 RMSD=4.036e-09 Dipole=0.9591588,-0.3419044,-3.4009982 Quadrupole=-34.5331954,18.6633523,15.8698431,1.1485819,6.4382541,-4.4157757 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.7867817417 0.6892503338 1.0639223268 0 1.8537742402 2.0860306702 0.6695114139 0 3.8918098608 -0.552609413 0.8676577461 0 2.054954429 -0.0040021611 0.4647533295 0 1.4749279863 -0.4041380901 -0.9816982108 0 0.8935462545 -0.6129874292 1.4029798355 0 -3.7822870587 1.763640765 0.922212185 0 -3.0825575356 -0.4532718039 1.9412468002 0 -1.4110706132 1.3909231359 1.6920213821 0 -0.9045926016 2.6345475431 1.078416377 0 0.1599509685 2.454895454 0.0022339926 0 2.2343108599 -0.2283482817 -2.2429037374 0 0.9935644857 -1.949375205 2.0575403232 0 -2.4316775781 0.0495003742 -0.5730283687 0 1.6198952959 0.9263835571 -3.0102984864 0 2.1592863662 -1.5590177336 -2.9651314417 0 0.9813253478 -3.057563421 1.0207331099 0 -0.1686057928 -2.0056277596 3.0252125488 0 -1.9234910893 -1.2428295336 -0.6847556405 0 -2.6191000279 0.8708525519 -1.6845097931 0 -1.5882084944 -1.7220181507 -1.9473639997 0 -2.283090871 0.3737698823 -2.9413775388 0 -1.76751751 -0.9164705353 -3.0716981125 0 -0.5255606863 3.2617908428 1.8865261967 0 -1.7516199339 3.1677097781 0.6440347283 0 -0.1034402052 1.6903485279 -0.7266379448 0 0.2872256933 3.397256726 -0.5326842407 0 3.2700373754 -0.0029532217 -1.9785218891 0 1.9406124572 -1.9479588775 2.6008121311 0 -0.6967832962 0.6752444907 1.8462135557 0 2.1419614245 1.0425830143 -3.9637761121 0 1.709590332 1.8616790276 -2.4549889801 0 0.5642141468 0.7331534473 -3.2111167454 0 1.1210432276 -1.8120857027 -3.1930360243 0 2.7171590966 -1.4971501897 -3.9030928849 0 2.5913664447 -2.353510968 -2.3529376799 0 1.0369041774 -4.0192157334 1.5379540703 0 1.8356880266 -2.9892690047 0.3450298357 0 0.0639942111 -3.034598015 0.4309006811 0 -1.1201661355 -1.9789927068 2.4916788036 0 -0.1118810187 -2.9364111661 3.5951596235 0 -0.1311809615 -1.1676338316 3.7245304634 0 -1.7949705721 -1.8593589622 0.1940244086 0 -3.016847229 1.8711240878 -1.5726795105 0 -1.1819258389 -2.7209553511 -2.0486107068 0 -2.4216980316 0.9969298241 -3.816691115 0 -1.4991550649 -1.2922905983 -4.0519304411