Gaussian 16 GINC-BELVIS9 APULGAR Optimization pyrimisulfan CONF55 gas EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 109 109 738 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H19F2N3O6S)] C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 400.24950639999975 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6228,-.3513,-2.0968;-1.3842,-2.9189,-1.7032;-2.6266,-2.3191,-3.3913;1.3418,3.2551,-.2892;-3.05,-1.699,.7901;-.5625,-.3699,-3.0809;-2.7437,.5577,-2.1743;4.9275,1.3248,2.0473;2.7105,-2.3732,.326;-.9548,-.2464,-.5958;2.958,1.5949,.9099;1.8182,-.281,.0703;-.3862,1.8013,.5656;-1.2964,.7613,.344;.8852,1.9441,-.2683;-2.4759,.682,1.0908;-.6566,2.749,1.5428;-2.7176,1.6517,2.0552;-3.525,-.3851,.8882;-1.8202,2.6785,2.2858;1.9598,1.0171,.2743;-2.3252,-2.0497,-2.114;3.9104,.7996,1.3894;2.7816,-1.0729,.5305;3.8797,-.5753,1.2196;-2.3126,-2.1331,1.8993;4.964,2.7299,2.2394;1.5969,-2.8919,-.39;.6669,1.6265,-1.2955;.0342,3.5647,1.6991;.0336,-.518,-.573;-3.627,1.5935,2.6412;-4.0771,-.1872,-.0335;-4.25,-.3055,1.711;-2.0291,3.4228,3.0424;-3.2079,-2.1254,-1.4837;2.1506,3.2818,.2406;4.6612,-1.2188,1.5946;-2.0865,-3.1877,1.7481;-1.3692,-1.589,2.0174;-2.8789,-2.0319,2.8336;4.096,3.0856,2.7955;5.0195,3.2672,1.292;5.8648,2.9236,2.8153;.6675,-2.7547,.1637;1.7905,-3.9548,-.5036;1.4969,-2.4364,-1.3758; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880214/Gau-20835.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880214/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 pyrimisulfan CONF55 gas 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 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4467 1.4452 1.6462 1.838 1.3452 1.3398 1.3884 0.9673 1.4006 1.4009 1.3203 1.4187 1.3182 1.422 1.4196 1.0253 1.3169 1.3302 1.3217 1.3293 1.3997 1.5272 1.3879 1.3983 1.5193 1.0971 1.3888 1.51 1.3823 1.0803 1.383 1.0834 1.0925 1.0996 1.0818 1.0873 1.3858 1.3886 1.0796 1.0891 1.0954 1.0972 1.0905 1.0906 1.0865 1.0905 1.0863 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.6859 108.8852 105.1765 108.8785 106.5148 102.853 107.0206 114.438 118.7689 118.6996 123.4493 113.2403 113.9048 117.0232 117.0024 121.6286 119.4827 118.8681 118.409 121.0846 120.4032 111.7333 110.4208 108.9437 109.6814 108.57 107.3704 118.5623 123.6731 117.7495 120.503 119.5291 119.9378 121.4127 118.9595 119.6262 115.8961 106.3895 110.1157 109.6531 107.8571 106.5525 119.6331 120.2218 120.145 125.9179 116.1546 117.9274 109.0816 106.3009 111.6623 108.5769 110.2372 110.8556 119.5623 118.2126 122.2246 119.6587 118.2329 122.1067 115.7087 122.1989 122.0918 107.4219 112.6308 111.956 108.4916 108.34 107.8734 111.8114 111.8146 105.6447 108.8368 109.3626 109.2928 111.4602 105.6646 111.9987 109.1547 109.1622 109.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 125.4091 -18.9055 -10.6607 -154.9753 -123.3769 92.3085 64.0714 -52.825 -173.8401 -164.3191 78.7845 -42.2307 -49.8749 -166.7712 72.2136 109.1419 -13.2214 -130.9055 58.0298 -179.7963 -64.7105 174.5144 -66.0816 55.6933 0.8479 -179.3831 59.893 -62.4362 178.7696 0.1566 -179.3901 -65.9516 175.5981 56.678 -105.2681 78.4124 38.8375 -137.482 0.0353 -179.8428 -179.3005 0.9401 -1.1201 178.756 -178.274 1.2545 5.9343 -177.7203 -175.7339 0.6116 155.3549 -81.8594 35.1831 -22.9869 99.7987 -143.1587 -0.6102 -178.6133 177.7679 -0.2352 175.9954 -5.454 -0.251 178.2996 15.6344 -164.2538 -107.9251 72.1866 134.2823 -45.606 -0.1164 -179.6728 -178.7534 1.6902 46.8029 -73.6245 170.7249 -134.6356 104.937 -10.7136 0.2492 -179.6429 178.2441 -1.648 0.1195 -179.9883 179.673 -0.4348 179.4691 -0.8118 -0.7685 178.9507 179.1608 -0.5587 -0.3741 179.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 766 A 738 A 1174 766 3192.5955888704 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= 738 RedAO= T EigKep= 1.86D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 8.56D-07 NBFU= 734 Berny optimization. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00335 0.00733 0.01041 0.01226 0.01396 0.01445 0.01532 0.01565 0.01669 0.01710 0.02046 0.02127 0.02188 0.02255 0.02274 0.02288 0.02298 0.02317 0.02326 0.02338 0.02446 0.02598 0.02669 0.02739 0.02782 0.03108 0.03396 0.04649 0.04813 0.05984 0.06253 0.06587 0.07148 0.07425 0.08116 0.08494 0.09708 0.10177 0.10201 0.10325 0.10397 0.10657 0.10778 0.10804 0.12220 0.12333 0.14346 0.14523 0.15337 0.15833 0.15977 0.15998 0.15999 0.16000 0.16001 0.16002 0.16002 0.16009 0.16015 0.16028 0.16065 0.16156 0.16484 0.17564 0.18916 0.20766 0.21208 0.22194 0.22440 0.22885 0.23556 0.23703 0.23797 0.24388 0.24606 0.24765 0.24961 0.25013 0.25019 0.25191 0.25446 0.26830 0.27337 0.29103 0.30074 0.31507 0.31609 0.33358 0.33777 0.33998 0.34089 0.34317 0.34693 0.34747 0.34781 0.34811 0.34903 0.35039 0.35223 0.35292 0.35347 0.35611 0.35807 0.36009 0.36075 0.38884 0.39397 0.42430 0.42598 0.42999 0.43863 0.44122 0.44420 0.45432 0.45940 0.46535 0.47388 0.47490 0.48049 0.48552 0.52004 0.53993 0.54956 0.56401 0.56648 0.59858 0.60792 0.61945 0.62692 0.65224 0.88248 0.97644 0.98323 1.38436 -9.02142718e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.75611 2.75515 3.15008 3.53490 2.57115 2.54914 2.66549 1.83275 2.69398 2.68088 2.52559 2.71959 2.51991 2.72648 2.70630 1.94256 2.50833 2.53559 2.51879 2.53254 2.65861 2.90376 2.63380 2.65629 2.88998 2.07047 2.63790 2.86801 2.62585 2.04439 2.62801 2.05015 2.06294 2.07544 2.04819 2.05854 2.62742 2.63356 2.03976 2.06058 2.07223 2.07570 2.06260 2.06276 2.05556 2.06121 2.05468 2.06068 2.13886 1.90921 1.86659 1.90250 1.85545 1.75034 1.85675 1.99982 2.06617 2.06498 2.15215 1.95423 1.98197 2.03575 2.03735 2.12133 2.08368 2.07762 2.06838 2.10881 2.10440 1.94281 1.92800 1.89174 1.93619 1.89129 1.87146 2.06740 2.15258 2.06276 2.10309 2.07180 2.10743 2.11793 2.07572 2.08951 2.02066 1.83736 1.90792 1.91436 1.89337 1.88584 2.08960 2.09655 2.09701 2.20091 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0.00003 -0.00003 0.00003 -0.00007 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00005 0.00011 0.00002 -0.00007 -0.00002 0.00004 0.00015 0.00007 -0.00004 0.00006 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00010 -0.00009 0.00004 0.00018 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00000 -0.00000 0.00004 0.00005 -0.00004 0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00008 0.00006 0.00004 -0.00006 0.00003 -0.00006 -0.00000 0.00002 0.00001 -0.00003 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00004 -0.00005 -0.00002 0.00005 0.00003 0.00002 -0.00003 -0.00001 -0.00005 -0.00000 0.00009 0.00001 0.00006 -0.00018 0.00010 -0.00014 0.00010 -0.00014 -0.00005 -0.00013 -0.00012 -0.00013 -0.00022 -0.00020 -0.00010 -0.00018 -0.00017 0.00112 0.00102 0.00112 0.00008 0.00010 0.00005 -0.00027 -0.00025 -0.00027 0.00019 0.00015 -0.00025 -0.00026 -0.00025 0.00021 0.00020 -0.00004 -0.00001 0.00001 -0.00008 0.00003 0.00020 0.00031 -0.00005 0.00018 0.00001 0.00005 -0.00001 -0.00024 0.00005 0.00007 -0.00005 -0.00016 0.00008 -0.00003 0.00022 0.00016 0.00021 0.00008 0.00003 0.00008 0.00003 -0.00005 0.00016 0.00008 -0.00011 -0.00003 0.00000 0.00008 -0.00060 -0.00039 -0.00053 -0.00032 -0.00064 -0.00043 0.00002 0.00000 -0.00006 -0.00007 0.00007 0.00007 0.00007 0.00015 0.00015 0.00015 -0.00001 -0.00003 0.00008 0.00005 -0.00002 0.00001 -0.00000 0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00005 -0.00000 -0.00006 -0.00002 2.75612 2.75516 3.14993 3.53484 2.57109 2.54901 2.66558 1.83274 2.69404 2.68095 2.52554 2.71968 2.51989 2.72655 2.70628 1.94255 2.50828 2.53555 2.51882 2.53250 2.65865 2.90370 2.63377 2.65626 2.88995 2.07049 2.63793 2.86796 2.62587 2.04438 2.62798 2.05015 2.06294 2.07543 2.04819 2.05857 2.62743 2.63358 2.03976 2.06058 2.07222 2.07568 2.06258 2.06274 2.05556 2.06120 2.05468 2.06067 2.13882 1.90922 1.86658 1.90251 1.85540 1.75045 1.85677 1.99975 2.06615 2.06503 2.15229 1.95430 1.98193 2.03581 2.03737 2.12133 2.08365 2.07765 2.06837 2.10880 2.10441 1.94270 1.92791 1.89177 1.93638 1.89132 1.87140 2.06741 2.15256 2.06276 2.10310 2.07182 2.10740 2.11790 2.07574 2.08953 2.02062 1.83736 1.90792 1.91440 1.89342 1.88580 2.08961 2.09653 2.09702 2.20086 2.03228 2.05004 1.89188 1.89043 1.90590 1.89407 1.92166 1.95852 2.08727 2.05888 2.13704 2.08964 2.06030 2.13323 2.02203 2.13159 2.12953 1.86347 1.94632 1.94205 1.90799 1.90458 1.89870 1.93360 1.93285 1.83133 1.91157 1.92732 1.92618 1.93466 1.83288 1.93603 1.92380 1.91137 1.92412 2.10525 -0.36170 -0.27575 -2.74270 -2.21951 1.59672 0.96497 -1.08690 3.05865 -3.00631 1.22501 -0.91263 -1.02619 -3.07805 1.06749 1.99888 -0.16040 -2.20592 0.99105 3.10827 -1.15293 3.05072 -1.14934 0.97414 -0.00959 3.13006 1.05780 -1.06695 3.13788 0.02343 -3.11492 -1.09692 3.10891 1.03046 -1.84373 1.35831 0.61386 -2.46729 -0.00614 3.13306 -3.13903 0.00459 0.00198 -3.13720 -3.13435 0.00386 0.12316 -3.07872 -3.05445 0.02685 2.70943 -1.41929 0.63078 -0.39626 1.75819 -2.47492 -0.01831 -3.11553 3.08818 -0.00904 3.06213 -0.11241 -0.01777 3.09088 0.21422 -2.92955 -1.94870 1.19071 2.27229 -0.87148 0.00016 -3.13470 -3.11020 0.03813 0.85055 -1.22482 3.00217 -2.32390 1.88391 -0.17229 0.00098 -3.13337 3.09729 -0.03706 0.00826 -3.14058 -3.14012 -0.00578 -3.13902 -0.00595 0.00058 3.13365 3.13328 0.00020 -0.00499 -3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.001790 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.469878e-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 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4585 1.458 1.667 1.8706 1.3606 1.3489 1.4105 0.9698 1.4256 1.4187 1.3365 1.4391 1.3335 1.4428 1.4321 1.028 1.3273 1.3418 1.3329 1.3402 1.4069 1.5366 1.3937 1.4056 1.5293 1.0956 1.3959 1.5177 1.3895 1.0818 1.3907 1.0849 1.0917 1.0983 1.0839 1.0893 1.3904 1.3936 1.0794 1.0904 1.0966 1.0984 1.0915 1.0916 1.0878 1.0907 1.0873 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.5476 109.3899 106.9475 109.0051 106.3095 100.2871 106.3839 114.581 118.3828 118.3149 123.309 111.9693 113.5588 116.6398 116.7315 121.5435 119.3859 119.0387 118.5095 120.8257 120.5735 111.3147 110.4663 108.3886 110.9356 108.3628 107.2267 118.4531 123.3336 118.1872 120.4983 118.7052 120.7467 121.3484 118.9303 119.7202 115.7755 105.2731 109.316 109.6848 108.4822 108.0506 119.725 120.1237 120.1499 126.1028 116.4431 117.454 108.3935 108.3115 109.2034 108.5209 110.1062 112.2152 119.5906 117.9643 122.4451 119.7236 118.0504 122.2257 115.8539 122.1316 122.0127 106.7692 111.518 111.2726 109.3177 109.1238 108.7866 110.7897 110.7471 104.9288 109.5216 110.4254 110.361 110.85 105.0168 110.9288 110.2257 109.5083 110.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 120.6186 -20.7136 -15.8051 -157.1373 -127.1747 91.4931 55.2916 -62.267 175.2542 -172.241 70.2004 -52.2784 -58.7905 -176.349 61.1722 114.4631 -9.2487 -126.4544 56.7788 178.0854 -66.061 174.809 -65.8379 55.8294 -0.5608 179.3308 60.6215 -61.1168 179.8016 1.3303 -178.4833 -62.8463 178.1284 59.0405 -105.6333 77.8236 35.16 -141.3831 -0.3487 179.501 -179.8535 0.26 0.1141 -179.7344 -179.588 0.2176 7.0593 -176.3885 -175.0119 1.5403 155.2267 -81.3287 36.1287 -22.7091 100.7356 -141.8071 -1.0506 -178.5038 176.9304 -0.5227 175.4536 -6.4388 -1.0182 177.0894 12.3084 -167.8284 -111.622 68.2412 130.2291 -49.9077 0.0079 -179.6051 -178.1983 2.1887 48.7293 -70.1808 172.0078 -133.1584 107.9315 -9.8799 0.0564 -179.5268 177.4571 -2.126 0.4743 -179.9426 -179.9157 -0.3327 -179.8552 -0.3413 0.0331 179.547 179.5262 0.0117 -0.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0628963513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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0.2423215 0.1255033 0.1060557 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= 755 755 755 755 755 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 1.74077572e+00 4.16540062e-01 2.31538018e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 9 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003695475 0.001034643 0.003725677 0.008068857 -0.007214542 0.003931099 -0.004133934 -0.004315455 -0.010780253 0.002104112 0.014163981 -0.002970132 -0.000882098 -0.008381753 -0.008512895 0.010763472 0.000653262 -0.009089155 -0.012320543 0.008630711 -0.000578984 0.011175344 -0.003137214 0.006356187 0.006381744 -0.010886260 0.002473964 0.003518408 -0.005108919 0.002669701 0.000621506 0.011413783 0.001409293 -0.010068060 -0.004457531 -0.005972736 0.000286741 0.001972053 -0.000751299 -0.000589961 0.001366910 0.002973578 -0.004023052 -0.009408244 -0.003015292 -0.001845208 -0.000489576 0.000195757 0.003011483 0.003635564 0.001973586 -0.004746141 0.000215259 0.003010698 -0.008364920 0.009738971 -0.000247809 -0.001205021 0.003261197 0.003526707 -0.002749497 0.002970826 -0.003287269 -0.008106971 -0.001431759 0.004100074 -0.002734885 -0.007295116 -0.002259642 0.004865249 0.005071516 0.003539987 0.004059333 -0.003343198 0.002065559 0.006058221 -0.006130567 0.008627714 0.002360571 0.012412930 0.002737259 -0.009252328 -0.006546455 -0.006093811 0.000274994 0.000755590 0.000667988 0.001485179 0.000423831 -0.001072585 0.001345017 -0.000389325 -0.001556712 -0.000977196 -0.000205170 0.000645444 0.000991619 -0.000545815 -0.001854219 -0.000041835 -0.000976568 0.000716375 -0.000200093 0.001147163 0.001067301 0.000078505 0.001280671 0.002287223 0.002041220 -0.000128725 0.001146660 -0.000025538 0.000037622 -0.000073219 -0.000139011 -0.001092902 -0.001135719 0.000934591 0.001769540 -0.001370255 -0.001917382 0.000771207 0.000758287 -0.001833539 -0.001074270 0.000330527 -0.000435949 -0.000813796 -0.001976497 0.001455762 -0.000832201 0.000741912 -0.000664867 0.001226867 0.000809901 0.000976526 -0.001200693 0.000418463 0.000704101 0.001451958 -0.000308441 0.014163981 0.004589691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1835.01928315662 -1835.01928894982 -0.000005793203 -1835.01928870903 0.000000240796 -1835.01928907594 -0.000000366919 -1835.01928908036 -0.000000004411 -1835.01928908215 -0.000000001799 -1835.01928908227 -0.000000000115 -1835.01928908251 -0.000000000242 -1835.01928908230 0.000000000206 -1835.01928908 9 1.829227716342e+03 -1.065421601672e+04 3.819291171080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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) PT236783.100S 2022-06-14T19:50:09.000 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.385589 -0.053357 -0.058190 -0.184963 -0.014967 0.011765 -0.014971 -0.164460 -0.163329 -0.139902 -0.085250 -0.093838 1.120653 -0.215510 -0.418992 0.228144 -0.517848 -0.241254 -0.736663 -0.577976 -0.579124 -0.297014 0.088640 0.141500 -0.107498 -0.314313 -0.238549 -0.272690 0.249630 0.131978 0.435405 0.114667 0.218293 0.140892 0.126143 0.257278 0.243758 0.140995 0.157383 0.141447 0.137464 0.158438 0.160631 0.165242 0.175499 0.166096 0.193126 -0.00000 -89.07787 -24.72182 -24.71877 -19.19322 -19.19133 -19.14565 -19.13594 -19.13459 -19.13163 -14.35498 -14.34488 -14.34465 -10.37049 -10.30955 -10.30933 -10.28468 -10.25425 -10.24693 -10.24059 -10.23870 -10.23550 -10.22620 -10.20396 -10.20374 -10.20093 -10.19056 -10.18878 -10.18709 -8.14001 -6.10286 -6.10228 -6.10088 -1.29224 -1.23405 -1.13731 -1.12020 -1.11522 -1.05458 -1.05057 -1.02954 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78147 -0.76497 -0.75758 -0.73330 -0.72949 -0.72070 -0.67708 -0.66770 -0.65339 -0.64307 -0.61346 -0.60152 -0.58830 -0.58616 -0.58407 -0.57957 -0.57299 -0.54979 -0.52934 -0.52548 -0.52047 -0.51666 -0.50913 -0.50137 -0.50015 -0.49798 -0.49511 -0.48038 -0.47511 -0.46994 -0.46569 -0.46215 -0.45876 -0.45495 -0.44772 -0.44256 -0.43798 -0.43651 -0.42181 -0.41634 -0.41182 -0.39469 -0.39193 -0.38958 -0.38657 -0.38165 -0.37985 -0.37150 -0.36559 -0.36217 -0.34532 -0.34436 -0.33904 -0.32832 -0.32115 -0.31774 -0.31000 -0.30400 -0.29679 -0.28081 -0.27388 -0.26480 -0.25440 -0.05942 -0.04366 -0.03551 -0.02877 -0.01354 -0.00503 0.00129 0.00659 0.01153 0.01539 0.01852 0.02349 0.02474 0.03148 0.03468 0.03905 0.04208 0.04428 0.04504 0.04828 0.05369 0.05494 0.06145 0.06268 0.06549 0.06782 0.07275 0.07411 0.07923 0.08303 0.08464 0.08837 0.09108 0.09679 0.09717 0.10230 0.10241 0.10553 0.10715 0.11077 0.11326 0.11791 0.12149 0.12660 0.12830 0.13159 0.13252 0.13598 0.13761 0.13928 0.14129 0.14604 0.15023 0.15385 0.15514 0.15707 0.16221 0.16501 0.16581 0.16947 0.17025 0.17158 0.17373 0.17673 0.17937 0.18164 0.18314 0.18556 0.18778 0.19041 0.19288 0.19560 0.20248 0.20314 0.20610 0.20884 0.21032 0.21191 0.21451 0.21909 0.22024 0.22182 0.22637 0.22903 0.23107 0.23458 0.23800 0.24023 0.24308 0.24638 0.24923 0.25325 0.25639 0.25999 0.26399 0.26527 0.26626 0.26933 0.27168 0.27690 0.27759 0.28078 0.28557 0.28639 0.28965 0.29156 0.29593 0.29909 0.30089 0.30581 0.30808 0.31134 0.31627 0.31936 0.32387 0.32592 0.32822 0.32933 0.33330 0.33358 0.33720 0.34118 0.34221 0.34721 0.35060 0.35299 0.35632 0.35742 0.35910 0.36385 0.36704 0.36966 0.37103 0.37473 0.37889 0.38534 0.38898 0.39457 0.39601 0.39778 0.40366 0.40841 0.41241 0.41591 0.41908 0.41974 0.42532 0.42806 0.43358 0.43735 0.43971 0.44179 0.44851 0.45006 0.45512 0.45924 0.46278 0.46539 0.48472 0.49105 0.49532 0.49839 0.51204 0.51482 0.51737 0.52841 0.53094 0.53584 0.53965 0.54850 0.55195 0.55734 0.56222 0.56780 0.56995 0.57376 0.58073 0.58964 0.59196 0.59899 0.60263 0.60961 0.61791 0.62203 0.62308 0.62559 0.63086 0.63890 0.64451 0.64649 0.65390 0.66172 0.66583 0.67293 0.67684 0.68560 0.68902 0.69289 0.69913 0.70558 0.70943 0.71591 0.72280 0.72499 0.72762 0.73222 0.73824 0.74308 0.74722 0.75064 0.75308 0.76062 0.76162 0.77206 0.77489 0.77673 0.78625 0.78977 0.79816 0.80187 0.80887 0.82575 0.83035 0.83311 0.84275 0.85024 0.85363 0.86007 0.88063 0.88238 0.89750 0.90531 0.91168 0.91881 0.92223 0.93289 0.94372 0.94594 0.95165 0.95343 0.96301 0.97643 0.98092 0.98564 0.99096 0.99384 1.00175 1.00539 1.01061 1.02003 1.02723 1.03037 1.03750 1.04604 1.05092 1.05457 1.06154 1.06803 1.07575 1.07976 1.08045 1.09059 1.09840 1.11284 1.12337 1.12651 1.13320 1.14480 1.15103 1.16171 1.16878 1.17332 1.18352 1.18881 1.19602 1.20203 1.21329 1.21874 1.22533 1.22925 1.24272 1.24563 1.25730 1.27093 1.27679 1.27804 1.28845 1.29405 1.30621 1.30917 1.31638 1.32531 1.33124 1.33394 1.34176 1.35750 1.36550 1.36687 1.38199 1.39551 1.40426 1.41188 1.42132 1.42861 1.44045 1.44640 1.45392 1.45957 1.46776 1.47726 1.48959 1.49541 1.49626 1.50340 1.51547 1.51875 1.52333 1.52592 1.53281 1.53917 1.54505 1.55033 1.55902 1.56773 1.56988 1.57627 1.58073 1.58475 1.58962 1.59855 1.60833 1.61480 1.61824 1.62406 1.63314 1.64095 1.64324 1.64587 1.66003 1.67008 1.67931 1.68312 1.69067 1.69513 1.70437 1.71228 1.71892 1.73044 1.73131 1.73661 1.73749 1.74713 1.75576 1.75949 1.76438 1.76810 1.77269 1.78065 1.78559 1.80359 1.81353 1.81673 1.82440 1.83103 1.84164 1.84438 1.86149 1.87701 1.88934 1.90078 1.90815 1.92052 1.92290 1.92334 1.92874 1.93098 1.93973 1.94719 1.95288 1.96352 1.97477 1.98077 1.99503 2.00471 2.01299 2.02096 2.03033 2.04459 2.05411 2.06691 2.08024 2.08307 2.08660 2.09179 2.09857 2.10581 2.11840 2.12433 2.13487 2.15522 2.15950 2.16661 2.17203 2.17913 2.18382 2.19544 2.23105 2.23225 2.24997 2.25200 2.26071 2.26575 2.29584 2.31480 2.33162 2.34914 2.37296 2.38488 2.40737 2.42187 2.42598 2.43135 2.44332 2.45715 2.47317 2.47795 2.48221 2.48961 2.50086 2.50564 2.51022 2.51501 2.52252 2.53229 2.55006 2.56485 2.57354 2.58046 2.59454 2.60738 2.61624 2.62178 2.63566 2.66087 2.67135 2.68343 2.69359 2.70750 2.70939 2.71319 2.72600 2.73694 2.74863 2.75567 2.76441 2.76863 2.77150 2.77711 2.78413 2.79457 2.79740 2.80152 2.81183 2.82479 2.82616 2.83768 2.84797 2.85332 2.85898 2.86893 2.87536 2.88640 2.88911 2.89655 2.89991 2.91290 2.92590 2.93993 2.95278 2.96172 2.96566 2.98513 2.98949 2.99939 3.00420 3.02751 3.03389 3.03708 3.05162 3.05952 3.06795 3.07728 3.10802 3.11002 3.13259 3.13906 3.14710 3.16168 3.16697 3.18408 3.19379 3.19944 3.21117 3.21776 3.22578 3.23435 3.25200 3.26577 3.30429 3.31708 3.33540 3.35379 3.36675 3.37941 3.42653 3.43509 3.45339 3.48797 3.50938 3.52207 3.56226 3.58061 3.60284 3.68787 3.69348 3.71474 3.75223 3.75254 3.75653 3.77067 3.77970 3.78570 3.79941 3.80442 3.80784 3.81626 3.82162 3.85898 3.87857 3.89824 3.94586 3.95753 3.97213 3.98099 4.00055 4.00704 4.03134 4.03850 4.06023 4.06485 4.07017 4.08922 4.10237 4.12470 4.14300 4.15202 4.20498 4.28590 4.29658 4.34516 4.46100 4.49717 4.61659 4.67265 4.85533 4.90572 4.92131 4.93679 4.98921 5.01527 5.05950 5.08403 5.11223 5.13648 5.14575 5.15203 5.20961 5.27227 5.32418 5.36068 5.37302 5.42657 5.48791 5.66506 5.71367 5.76454 5.82543 6.33122 6.35631 6.37156 6.43474 6.52443 6.74155 8.21835 17.40622 17.42861 17.55953 23.58826 23.64337 23.70619 23.80635 23.86509 23.89248 23.91490 23.91756 23.92002 23.92441 23.95639 23.98009 24.05148 24.08018 24.09338 24.18067 35.60734 35.63273 35.69963 49.88248 49.92615 49.92948 49.95048 49.96051 49.97514 66.76035 66.79294 189.33660 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379451 -0.058868 -0.053596 -0.212212 -0.050289 0.040901 -0.063469 -0.172693 -0.175770 -0.154084 -0.073249 -0.105085 1.093859 -0.224026 -0.571426 0.268835 -0.452235 -0.231240 -0.708664 -0.502547 -0.576249 -0.317278 0.091763 0.148819 -0.109493 -0.293998 -0.232530 -0.283398 0.253131 0.140392 0.448655 0.117018 0.219084 0.145673 0.128467 0.280404 0.251107 0.143497 0.156598 0.143861 0.139961 0.160537 0.162463 0.167062 0.178486 0.168358 0.194016 -0.00000 1.77734155e+00 4.02423218e-01 2.33685980e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5176 1.0229 5.9397 7.5322 -157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319 11.0059 1.7113 -12.7172 0.2605 -14.5428 2.8319 128.2323 -18.9770 33.8243 -10.4970 29.2979 7.6154 -9.4332 -19.7644 35.0194 2.7044 -7284.3150 -3513.0595 -1890.6463 251.5958 -194.1148 82.5119 52.4352 -31.6907 0.3163 -1971.8080 -1720.9265 -952.2659 1.0526 -40.3698 -6.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS9 APULGAR Optimization pyrimisulfan CONF55 gas EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] 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 0 400.24950639999975 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Optimization pyrimisulfan CONF55 gas 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 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF55/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 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4585 1.458 1.667 1.8706 1.3606 1.3489 1.4105 0.9698 1.4256 1.4187 1.3365 1.4391 1.3335 1.4428 1.4321 1.028 1.3273 1.3418 1.3329 1.3402 1.4069 1.5366 1.3937 1.4056 1.5293 1.0956 1.3959 1.5177 1.3895 1.0818 1.3907 1.0849 1.0917 1.0983 1.0839 1.0893 1.3904 1.3936 1.0794 1.0904 1.0966 1.0984 1.0915 1.0916 1.0878 1.0907 1.0873 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.5476 109.3899 106.9475 109.0051 106.3095 100.2871 106.3839 114.581 118.3828 118.3149 123.309 111.9693 113.5588 116.6398 116.7315 121.5435 119.3859 119.0387 118.5095 120.8257 120.5735 111.3147 110.4663 108.3886 110.9356 108.3628 107.2267 118.4531 123.3336 118.1872 120.4983 118.7052 120.7467 121.3484 118.9303 119.7202 115.7755 105.2731 109.316 109.6848 108.4822 108.0506 119.725 120.1237 120.1499 126.1028 116.4431 117.454 108.3935 108.3115 109.2034 108.5209 110.1062 112.2152 119.5906 117.9643 122.4451 119.7236 118.0504 122.2257 115.8539 122.1316 122.0127 106.7692 111.518 111.2726 109.3177 109.1238 108.7866 110.7897 110.7471 104.9288 109.5216 110.4254 110.361 110.85 105.0168 110.9288 110.2257 109.5083 110.2439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 120.6186 -20.7136 -15.8051 -157.1373 -127.1747 91.4931 55.2916 -62.267 175.2542 -172.241 70.2004 -52.2784 -58.7905 -176.349 61.1722 114.4631 -9.2487 -126.4544 56.7788 178.0854 -66.061 174.809 -65.8379 55.8294 -0.5608 179.3308 60.6215 -61.1168 179.8016 1.3303 -178.4833 -62.8463 178.1284 59.0405 -105.6333 77.8236 35.16 -141.3831 -0.3487 179.501 -179.8535 0.26 0.1141 -179.7344 -179.588 0.2176 7.0593 -176.3885 -175.0119 1.5403 155.2267 -81.3287 36.1287 -22.7091 100.7356 -141.8071 -1.0506 -178.5038 176.9304 -0.5227 175.4536 -6.4388 -1.0182 177.0894 12.3084 -167.8284 -111.622 68.2412 130.2291 -49.9077 0.0079 -179.6051 -178.1983 2.1887 48.7293 -70.1808 172.0078 -133.1584 107.9315 -9.8799 0.0564 -179.5268 177.4571 -2.126 0.4743 -179.9426 -179.9157 -0.3327 -179.8552 -0.3413 0.0331 179.547 179.5262 0.0117 -0.2824 -179.7969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00208 0.00418 0.00450 0.00479 0.00524 0.00764 0.00824 0.01011 0.01072 0.01234 0.01278 0.01542 0.01722 0.01728 0.01774 0.01865 0.01934 0.01983 0.02365 0.02409 0.02695 0.02734 0.02785 0.02945 0.03409 0.04214 0.04423 0.04670 0.04945 0.05783 0.06165 0.06935 0.07068 0.07537 0.07570 0.08389 0.08488 0.08514 0.08548 0.08604 0.08629 0.08695 0.09687 0.10003 0.10425 0.10620 0.11310 0.12168 0.12285 0.12421 0.12660 0.12839 0.13049 0.13158 0.13877 0.14541 0.14965 0.17305 0.17470 0.17874 0.17957 0.18175 0.18361 0.18420 0.18470 0.18627 0.18685 0.18694 0.18926 0.19181 0.19269 0.20170 0.20486 0.21100 0.21715 0.23108 0.23240 0.23603 0.23980 0.25158 0.25538 0.26514 0.26955 0.27867 0.28573 0.29041 0.30526 0.30836 0.31409 0.31519 0.31891 0.32414 0.32487 0.32937 0.33355 0.33556 0.33562 0.33786 0.33882 0.34000 0.34259 0.34408 0.34578 0.35248 0.35481 0.35581 0.35825 0.35942 0.36217 0.36548 0.36986 0.37228 0.37340 0.38882 0.39907 0.40796 0.41133 0.41556 0.43244 0.43930 0.45182 0.46442 0.47677 0.49648 0.49790 0.50547 0.52310 0.53751 0.58359 0.58870 0.59719 0.62058 0.75349 1.10944 Angle between quadratic step and forces= 77.72 degrees. 1 2 3 0.00146172 0.00000114 0.00000000 0.00000062 0.00000003 0.00000003 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 R48 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 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 2.75611 2.75515 3.15008 3.53490 2.57115 2.54914 2.66549 1.83275 2.69398 2.68088 2.52559 2.71959 2.51991 2.72648 2.70630 1.94256 2.50833 2.53559 2.51879 2.53254 2.65861 2.90376 2.63380 2.65629 2.88998 2.07047 2.63790 2.86801 2.62585 2.04439 2.62801 2.05015 2.06294 2.07544 2.04819 2.05854 2.62742 2.63356 2.03976 2.06058 2.07223 2.07570 2.06260 2.06276 2.05556 2.06121 2.05468 2.06068 2.13886 1.90921 1.86659 1.90250 1.85545 1.75034 1.85675 1.99982 2.06617 2.06498 2.15215 1.95423 1.98197 2.03575 2.03735 2.12133 2.08368 2.07762 2.06838 2.10881 2.10440 1.94281 1.92800 1.89174 1.93619 1.89129 1.87146 2.06740 2.15258 2.06276 2.10309 2.07180 2.10743 2.11793 2.07572 2.08951 2.02066 1.83736 1.90792 1.91436 1.89337 1.88584 2.08960 2.09655 2.09701 2.20091 2.03232 2.04996 1.89182 1.89039 1.90596 1.89405 1.92172 1.95853 2.08725 2.05886 2.13707 2.08957 2.06037 2.13324 2.02203 2.13160 2.12952 1.86347 1.94636 1.94207 1.90795 1.90457 1.89868 1.93365 1.93290 1.83135 1.91151 1.92729 1.92616 1.93470 1.83289 1.93607 1.92380 1.91128 1.92412 2.10519 -0.36152 -0.27585 -2.74256 -2.21962 1.59686 0.96502 -1.08676 3.05876 -3.00617 1.22523 -0.91243 -1.02609 -3.07787 1.06766 1.99776 -0.16142 -2.20704 0.99098 3.10818 -1.15298 3.05099 -1.14909 0.97441 -0.00979 3.12991 1.05804 -1.06669 3.13813 0.02322 -3.11512 -1.09687 3.10893 1.03045 -1.84365 1.35828 0.61366 -2.46760 -0.00609 3.13288 -3.13904 0.00454 0.00199 -3.13696 -3.13440 0.00380 0.12321 -3.07856 -3.05453 0.02688 2.70922 -1.41945 0.63056 -0.39635 1.75817 -2.47500 -0.01834 -3.11548 3.08802 -0.00912 3.06224 -0.11238 -0.01777 3.09079 0.21482 -2.92916 -1.94817 1.19103 2.27293 -0.87105 0.00014 -3.13470 -3.11015 0.03820 0.85049 -1.22489 3.00210 -2.32405 1.88376 -0.17244 0.00098 -3.13333 3.09721 -0.03711 0.00828 -3.14059 -3.14012 -0.00581 -3.13906 -0.00596 0.00058 3.13369 3.13332 0.00020 -0.00493 -3.13805 -0.00001 -0.00001 -0.00003 -0.00001 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0.63056 -0.39627 1.75826 -2.47497 -0.01834 -3.11553 3.08798 -0.00921 3.06202 -0.11236 -0.01787 3.09093 0.21331 -2.93026 -1.94959 1.19002 2.27144 -0.87213 0.00017 -3.13471 -3.11034 0.03797 0.85163 -1.22377 3.00324 -2.32268 1.88511 -0.17106 0.00092 -3.13337 3.09719 -0.03709 0.00833 -3.14057 -3.14003 -0.00574 -3.13902 -0.00602 0.00057 3.13357 3.13318 0.00016 -0.00510 -3.13812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.005961 0.001462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062258e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 766 A 738 A 738 1174 766 109 109 3170.7409045178 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 -0.0630642979 0.000000 2.637513 0.000000 2.627609 2.199292 0.000000 5.059429 6.900446 7.651048 0.000000 3.504380 3.514947 4.159973 6.767295 0.000000 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0.2423215 0.1255033 0.1060557 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 755 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928908240 -1835.01928908 1 1.829227715945e+03 -1.065421600969e+04 3.819291164443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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 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. 14574 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.53% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.81D-14 1.00D-09 XBig12= 2.80D+02 6.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.81D-14 1.00D-09 XBig12= 7.76D+01 1.43D+00. 141 vectors produced by pass 2 Test12= 6.81D-14 1.00D-09 XBig12= 6.96D-01 5.97D-02. 141 vectors produced by pass 3 Test12= 6.81D-14 1.00D-09 XBig12= 3.79D-03 4.35D-03. 141 vectors produced by pass 4 Test12= 6.81D-14 1.00D-09 XBig12= 1.22D-05 2.40D-04. 130 vectors produced by pass 5 Test12= 6.81D-14 1.00D-09 XBig12= 2.21D-08 7.96D-06. 56 vectors produced by pass 6 Test12= 6.81D-14 1.00D-09 XBig12= 2.83D-11 3.71D-07. 5 vectors produced by pass 7 Test12= 6.81D-14 1.00D-09 XBig12= 3.84D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 896 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.34 Bohr**3. 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1.69067 1.69513 1.70437 1.71228 1.71892 1.73044 1.73131 1.73661 1.73749 1.74713 1.75576 1.75949 1.76438 1.76810 1.77269 1.78065 1.78559 1.80359 1.81353 1.81673 1.82440 1.83103 1.84164 1.84438 1.86149 1.87701 1.88934 1.90078 1.90815 1.92052 1.92290 1.92334 1.92874 1.93098 1.93973 1.94719 1.95288 1.96352 1.97477 1.98077 1.99503 2.00471 2.01299 2.02096 2.03033 2.04459 2.05411 2.06691 2.08024 2.08307 2.08660 2.09179 2.09857 2.10581 2.11840 2.12433 2.13487 2.15522 2.15950 2.16661 2.17203 2.17913 2.18382 2.19544 2.23105 2.23225 2.24997 2.25200 2.26071 2.26575 2.29584 2.31480 2.33162 2.34914 2.37296 2.38488 2.40737 2.42187 2.42598 2.43135 2.44332 2.45715 2.47317 2.47795 2.48221 2.48961 2.50086 2.50564 2.51022 2.51501 2.52252 2.53229 2.55006 2.56485 2.57354 2.58046 2.59454 2.60738 2.61624 2.62178 2.63566 2.66087 2.67135 2.68343 2.69359 2.70750 2.70939 2.71319 2.72600 2.73694 2.74863 2.75567 2.76441 2.76863 2.77150 2.77711 2.78413 2.79457 2.79740 2.80152 2.81183 2.82479 2.82616 2.83768 2.84797 2.85332 2.85898 2.86893 2.87536 2.88640 2.88911 2.89655 2.89991 2.91290 2.92590 2.93993 2.95278 2.96172 2.96566 2.98513 2.98949 2.99939 3.00420 3.02751 3.03389 3.03708 3.05162 3.05952 3.06795 3.07728 3.10802 3.11002 3.13259 3.13906 3.14710 3.16168 3.16697 3.18408 3.19379 3.19944 3.21117 3.21776 3.22578 3.23435 3.25200 3.26577 3.30429 3.31708 3.33540 3.35379 3.36675 3.37941 3.42653 3.43509 3.45339 3.48797 3.50938 3.52207 3.56226 3.58061 3.60284 3.68787 3.69348 3.71474 3.75223 3.75254 3.75653 3.77067 3.77970 3.78570 3.79941 3.80442 3.80784 3.81626 3.82162 3.85898 3.87857 3.89824 3.94586 3.95753 3.97213 3.98099 4.00055 4.00704 4.03134 4.03850 4.06023 4.06485 4.07017 4.08922 4.10237 4.12470 4.14300 4.15202 4.20498 4.28590 4.29658 4.34516 4.46100 4.49717 4.61659 4.67265 4.85533 4.90572 4.92131 4.93679 4.98921 5.01527 5.05950 5.08403 5.11223 5.13648 5.14575 5.15203 5.20961 5.27227 5.32418 5.36068 5.37302 5.42657 5.48791 5.66506 5.71367 5.76454 5.82543 6.33122 6.35631 6.37156 6.43474 6.52443 6.74155 8.21835 17.40622 17.42861 17.55953 23.58826 23.64337 23.70619 23.80635 23.86509 23.89248 23.91490 23.91756 23.92002 23.92441 23.95639 23.98009 24.05148 24.08018 24.09338 24.18067 35.60734 35.63273 35.69963 49.88248 49.92615 49.92948 49.95048 49.96051 49.97514 66.76035 66.79294 189.33660 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379451 -0.058868 -0.053596 -0.212212 -0.050290 0.040902 -0.063469 -0.172693 -0.175770 -0.154084 -0.073249 -0.105085 1.093858 -0.224026 -0.571426 0.268835 -0.452234 -0.231240 -0.708664 -0.502547 -0.576249 -0.317278 0.091763 0.148819 -0.109493 -0.293998 -0.232530 -0.283398 0.253131 0.140392 0.448655 0.117018 0.219084 0.145673 0.128467 0.280404 0.251107 0.143497 0.156598 0.143861 0.139961 0.160537 0.162463 0.167062 0.178486 0.168358 0.194016 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F O O O O O O N N N C C C C C C C C C C C C C C C C 0.379451 -0.058868 -0.053596 0.038895 -0.050290 0.040902 -0.063469 -0.172693 -0.175770 0.294571 -0.073249 -0.105085 1.093858 -0.224026 -0.318294 0.268835 -0.311843 -0.114222 -0.343906 -0.374081 -0.576249 -0.036874 0.091763 0.148819 0.034004 0.146422 0.257532 0.257463 -0.00000 1.77734244e+00 4.02424897e-01 2.33685885e+00 2.99740659e+02 1.27117650e+01 2.62375530e+02 -1.43247118e+01 -3.67815287e+00 1.97901703e+02 -2.0971 -0.5882 -0.0006 0.0002 0.0015 2.9135 18.5133 27.0022 38.7431 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 18.5101 26.9952 38.7412 50.7399 54.6160 58.9160 73.1145 79.3432 82.5695 98.1982 120.9689 132.1522 144.3821 153.2998 165.0255 179.2600 191.1740 201.3653 208.0509 221.4127 223.1820 244.1712 246.2588 251.9186 263.2794 273.2178 291.8288 299.8963 318.6702 350.2457 359.0764 382.8595 390.1228 421.2346 437.3163 448.6113 484.9462 509.2967 519.7827 522.1297 539.9909 548.1913 590.4200 613.3766 623.5479 634.8426 652.6849 689.9048 711.0635 719.1297 747.4766 754.8196 777.2790 784.7880 793.5579 848.1339 861.4934 886.6769 910.2665 928.2952 935.1393 941.0875 958.6038 993.6766 999.1167 1016.3013 1019.7908 1043.0221 1077.8997 1080.8041 1090.8012 1114.0475 1120.9037 1132.3717 1139.4062 1165.7910 1171.9751 1173.9279 1191.3837 1198.9772 1209.0170 1210.4683 1219.1768 1224.4480 1240.9313 1259.8268 1271.9485 1296.5440 1305.7161 1320.4594 1324.5197 1329.2351 1362.0793 1365.4149 1386.9709 1404.5695 1412.5172 1428.5782 1451.2500 1468.1929 1471.9220 1483.6083 1488.4872 1488.9416 1495.0187 1496.4273 1499.0314 1501.3845 1506.2048 1507.4530 1511.5659 1524.0331 1589.3722 1629.7943 1632.2406 1636.1564 2982.1880 2992.7728 3030.2092 3037.8114 3041.3591 3050.0449 3089.1808 3110.9963 3114.7768 3129.7548 3136.7583 3152.8145 3159.5381 3159.7230 3180.1916 3205.5761 3235.5744 3275.2097 3692.6569 5.3343 6.1819 5.9397 5.5508 8.8826 6.1287 6.5694 3.0526 6.6784 3.5385 7.3422 3.5072 2.4000 5.3764 2.6502 1.9177 2.3022 3.2860 12.7930 2.4668 2.5880 2.8537 4.7672 6.5357 1.9367 4.7275 7.4368 4.2227 4.4504 5.9213 5.6937 4.6666 3.9420 1.1962 4.8176 4.4634 5.5472 5.3890 7.7647 6.5428 4.6679 6.9287 7.6527 5.7129 5.6350 5.2133 4.7389 4.9431 11.0577 5.2853 3.6939 4.7480 1.9602 3.8510 1.9912 1.9226 4.8596 3.1012 3.1673 5.0164 2.5149 2.0860 2.2222 2.5425 1.8231 9.3336 1.9183 5.9040 2.9657 4.5481 8.7695 2.5794 5.5014 3.0940 6.9154 1.2693 1.2658 1.2986 1.5942 1.2569 1.5256 1.4817 3.7798 2.5329 2.3809 1.9802 1.4959 2.9199 2.7769 3.8369 2.1509 1.2810 1.2717 1.4784 2.7381 1.3806 2.1711 2.1486 1.5374 1.4815 1.2858 1.6579 1.1444 1.0447 1.1110 1.2370 1.0788 1.1761 1.0901 1.5827 1.5113 1.7687 9.3406 5.7070 5.4440 7.7701 1.0382 1.0696 1.0840 1.1021 1.0304 1.0300 1.0928 1.0991 1.1075 1.1079 1.0911 1.1055 1.0889 1.1051 1.0927 1.0928 1.0941 1.0798 1.0654 0.0011 0.0027 0.0053 0.0084 0.0156 0.0125 0.0207 0.0113 0.0268 0.0201 0.0633 0.0361 0.0295 0.0744 0.0425 0.0363 0.0496 0.0785 0.3263 0.0712 0.0760 0.1002 0.1703 0.2444 0.0791 0.2079 0.3732 0.2238 0.2663 0.4280 0.4325 0.4030 0.3535 0.1251 0.5428 0.5292 0.7686 0.8236 1.2360 1.0509 0.8019 1.2268 1.5718 1.2664 1.2909 1.2379 1.1894 1.3862 3.2941 1.6104 1.2160 1.5939 0.6978 1.3974 0.7388 0.8148 2.1250 1.4365 1.5462 2.5469 1.2957 1.0885 1.2032 1.4791 1.0723 5.6799 1.1754 3.7843 2.0302 3.1302 6.1478 1.8862 4.0725 2.3375 5.2896 1.0164 1.0243 1.0544 1.3332 1.0646 1.3139 1.2791 3.3102 2.2374 2.1601 1.8517 1.4259 2.8919 2.7893 3.9417 2.2233 1.3335 1.3900 1.6240 3.1034 1.6047 2.5522 2.5835 1.9077 1.8816 1.6413 2.1500 1.4938 1.3646 1.4631 1.6321 1.4283 1.5620 1.4571 2.1190 2.0345 2.4204 13.9020 8.9315 8.5455 12.2553 5.4398 5.6443 5.8647 5.9921 5.6153 5.6456 6.1441 6.2671 6.3306 6.3938 6.3253 6.4745 6.4045 6.5003 6.5109 6.6162 6.7483 6.8243 8.5596 0.2982 0.6182 0.7682 0.2115 1.1646 0.2253 0.8952 3.9859 1.0628 0.2778 0.8621 0.1005 3.6999 1.6402 0.5767 1.1167 2.3385 4.6488 3.9074 5.2182 6.3637 7.6970 5.3169 6.6748 0.0804 2.6243 3.2278 7.8091 5.0241 1.5759 20.0036 2.1012 6.4745 43.9085 0.8139 12.1408 25.8606 7.5561 22.9116 22.2621 1.1908 56.4282 19.1714 51.8972 2.9689 13.4804 36.7117 10.6855 1.9560 36.3589 3.7226 8.9930 36.0518 31.3643 18.8945 30.4985 16.0887 42.6264 4.5470 8.9895 38.2274 51.2068 23.1100 15.5975 11.2831 32.5234 5.1632 18.8294 102.2639 120.9325 70.4959 69.4225 85.4675 64.2983 320.3282 2.8788 0.4499 2.6377 91.1176 1.9826 11.9651 10.6180 6.4961 361.2231 23.9019 8.4860 17.2382 125.0045 36.9000 83.0300 142.8296 26.7080 32.9239 79.3850 70.9387 15.8465 157.9681 44.4283 90.6132 13.0355 40.9318 58.3443 11.9155 11.6478 11.6123 5.8213 25.7548 1.7260 7.4557 133.2340 64.4713 19.6398 280.8957 14.1606 55.6580 629.1053 41.8850 65.7889 3.6590 46.5319 33.6699 20.7549 3.0107 21.5977 17.8721 9.7750 6.2877 19.4585 7.3232 16.4047 14.5928 4.8893 0.4191 776.0317 168.4918 -0.03 -0.00 0.02 -0.02 0.00 0.03 -0.06 0.04 0.09 0.01 -0.05 -0.07 0.08 0.01 0.04 -0.07 -0.02 0.01 -0.03 0.00 0.03 -0.04 0.11 0.17 -0.00 -0.08 -0.13 0.01 -0.01 -0.02 -0.02 0.03 0.05 -0.00 -0.06 -0.10 0.02 -0.02 -0.06 0.02 -0.01 -0.03 0.00 -0.03 -0.06 0.04 -0.00 -0.02 0.03 -0.02 -0.08 0.05 0.00 -0.04 0.06 0.00 0.03 0.04 -0.01 -0.07 -0.00 -0.02 -0.04 -0.02 0.02 0.06 -0.02 0.05 0.08 -0.01 -0.04 -0.07 -0.02 0.01 0.02 0.11 0.02 0.02 -0.04 0.16 0.25 0.01 -0.12 -0.21 -0.00 -0.03 -0.05 0.02 -0.02 -0.10 0.00 -0.02 -0.05 0.07 0.01 -0.03 0.03 -0.00 0.05 0.08 0.01 0.03 0.05 -0.00 -0.09 0.02 0.03 0.07 0.00 0.01 -0.01 -0.03 0.02 0.04 0.12 0.03 0.04 0.10 0.02 -0.01 0.14 0.03 0.02 -0.12 0.13 0.25 0.04 0.18 0.24 -0.05 0.21 0.33 -0.04 -0.16 -0.18 0.01 -0.16 -0.26 0.06 -0.08 -0.22 -0.06 0.05 -0.04 0.03 -0.04 -0.15 -0.04 0.03 -0.04 -0.02 -0.07 -0.09 0.09 -0.09 0.03 -0.10 0.12 -0.13 -0.07 0.07 0.07 -0.02 0.06 0.06 -0.02 0.11 0.17 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.04 -0.06 0.02 -0.04 -0.02 -0.01 -0.05 -0.06 0.05 -0.05 0.03 0.02 -0.05 -0.06 0.07 -0.06 0.03 0.08 -0.06 0.09 0.06 -0.05 -0.02 -0.01 -0.02 -0.02 -0.00 -0.02 -0.05 -0.02 0.04 0.05 -0.02 0.06 0.10 -0.02 0.08 0.11 0.17 -0.17 -0.05 -0.02 0.02 -0.00 -0.02 0.10 0.18 -0.02 -0.07 -0.04 0.01 -0.05 -0.08 -0.04 -0.04 -0.07 0.11 -0.07 0.08 0.03 -0.00 0.13 0.13 -0.09 0.16 0.07 -0.06 -0.01 0.03 -0.06 0.00 -0.02 -0.05 -0.08 -0.02 0.13 0.18 0.17 -0.18 -0.07 0.15 -0.20 -0.12 0.26 -0.20 0.00 -0.03 0.04 -0.07 -0.01 -0.05 -0.00 -0.02 0.04 0.01 -0.02 0.14 0.09 -0.02 0.15 0.27 -0.02 -0.01 0.19 -0.02 0.04 0.04 0.04 0.14 0.20 0.15 -0.20 -0.08 -0.04 -0.06 -0.05 -0.12 0.05 -0.14 -0.03 0.07 0.01 -0.03 0.05 0.08 -0.01 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.02 0.04 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.02 0.02 -0.03 -0.04 -0.01 0.04 0.04 0.03 0.05 -0.02 -0.01 0.08 0.03 0.03 0.01 0.11 0.01 0.09 -0.01 0.01 -0.02 -0.03 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.09 -0.20 -0.20 -0.03 0.05 0.01 0.02 -0.05 -0.01 -0.05 -0.04 0.01 0.05 -0.05 -0.02 -0.03 0.01 0.03 0.11 0.05 0.03 -0.00 0.28 0.02 0.10 0.06 0.11 0.12 -0.01 0.01 -0.21 0.03 -0.12 -0.04 -0.03 -0.05 0.01 0.01 0.00 -0.21 -0.22 -0.31 -0.10 -0.31 -0.25 0.05 -0.27 -0.10 -0.05 0.04 0.01 -0.02 0.04 0.01 -0.03 0.07 0.02 0.01 -0.06 -0.00 0.04 -0.06 -0.01 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 0.12 0.17 0.06 -0.08 -0.01 0.08 0.10 0.08 0.13 -0.11 0.02 -0.03 -0.07 0.02 0.00 -0.02 -0.06 -0.01 -0.09 0.02 -0.10 0.04 -0.03 0.02 0.02 -0.07 0.01 0.01 0.03 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Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5998,-.3217,-2.1159;-1.0918,-2.9017,-1.9106;-2.6602,-2.3783,-3.3609;1.3156,3.3262,-.1686;-3.099,-1.7247,.724;-.5295,-.2078,-3.1;-2.8061,.4952,-2.1709;5.0435,1.3137,1.9623;2.6523,-2.3856,.4018;-.9531,-.2323,-.5821;3.0086,1.6215,.9032;1.7929,-.2577,.1195;-.4183,1.8161,.6311;-1.3234,.7711,.3703;.8689,1.9884,-.1903;-2.531,.6764,1.0836;-.7134,2.7434,1.6289;-2.7982,1.6291,2.0682;-3.5801,-.3856,.81;-1.8996,2.6532,2.347;1.967,1.0498,.3114;-2.1704,-2.103,-2.1345;3.9696,.8009,1.3541;2.7614,-1.0673,.5696;3.8979,-.5804,1.2126;-2.3943,-2.1734,1.8706;5.1339,2.7434,2.1005;1.4941,-2.8935,-.2926;.6552,1.7121,-1.2287;-.0215,3.5565,1.8037;.0502,-.456,-.5741;-3.725,1.5596,2.628;-4.0595,-.1899,-.1511;-4.3488,-.3253,1.5922;-2.1264,3.3821,3.1164;-2.9136,-2.2494,-1.3517;2.1635,3.3238,.3021;4.6775,-1.2354,1.571;-2.1692,-3.228,1.7088;-1.458,-1.6198,2.0094;-3.004,-2.0708,2.7785;4.2984,3.1294,2.6872;5.1464,3.2265,1.1218;6.0741,2.9158,2.6197;.5799,-2.6595,.2544;1.6411,-3.97,-.3359;1.4316,-2.4804,-1.2999; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrimisulfan CONF55 gas 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 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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4.422838 7.297827 7.500023 8.177128 0.000000 5.194357 3.330142 5.494077 7.305291 5.350925 5.148344 6.563744 6.691466 2.019098 4.556374 5.888138 3.743176 6.217253 5.636010 6.009985 6.403878 7.380556 7.539023 6.436013 7.974991 5.071773 4.609515 5.571301 3.240480 4.356675 4.937650 7.950153 1.087289 5.835667 7.999325 3.864689 8.255614 6.842468 7.271839 8.953502 4.973708 7.340267 4.509285 4.387428 4.541821 5.906158 8.161025 8.136392 8.706380 1.786600 0.000000 3.809898 2.630249 4.582697 5.916907 5.019275 3.500160 5.250866 6.171187 2.096367 3.355033 4.915952 2.661931 5.060725 4.577366 4.638833 5.598990 6.361365 6.791479 5.827338 7.123960 3.917315 3.716624 4.924679 2.694545 4.000731 4.978320 7.249707 1.090466 4.264426 6.941760 2.556084 7.638089 6.059567 6.813341 8.156746 4.351700 6.065620 4.508615 4.751511 4.476848 6.039465 7.455642 7.227253 8.126227 1.781360 1.786568 0.000000 C16H19F2N3O6S 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 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2833,-.4194,-1.3937;-2.6986,-2.522,.1435;-4.3754,-1.9946,-1.1782;2.2308,1.7529,-2.102;-3.0893,.5035,1.8895;-1.6612,-1.2898,-2.385;-3.0527,.7633,-1.7609;5.4794,-.6566,.3737;1.5357,-2.9552,1.3747;-1.1545,.0032,-.2422;3.4586,.1086,-.4559;1.4576,-1.0546,.0602;.4687,1.8159,-.4235;-.7809,1.3581,.0327;1.3564,.9547,-1.3354;-1.6096,2.1915,.8038;.896,3.0965,-.0771;-1.1538,3.4718,1.1224;-2.9944,1.7859,1.2741;.089,3.9249,.6932;2.145,-.0709,-.5199;-3.4232,-1.4898,-.367;4.1532,-.7831,.2671;2.1623,-1.942,.7757;3.5456,-1.8505,.9187;-2.2392,.3227,3.0108;6.1195,.4366,-.3092;.1081,-3.0744,1.203;.7086,.396,-2.02;1.8478,3.4465,-.4541;-.3641,-.6536,-.2192;-1.7843,4.1192,1.7226;-3.6755,1.747,.4218;-3.3637,2.5511,1.9701;.4241,4.9225,.9526;-3.8445,-.8925,.4407;3.1284,1.5418,-1.8014;4.1102,-2.569,1.4932;-2.4799,-.6531,3.4339;-1.1817,.3416,2.721;-2.4117,1.0969,3.7706;5.7409,1.3942,.0527;5.9609,.3654,-1.3868;7.1766,.3332,-.0745;-.4071,-2.2101,1.6242;-.1665,-3.9763,1.7446;-.1504,-3.1741,.1484; 0.2423215 0.1255033 0.1060557 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928908248 -1835.01928908241 0.000000000066 -1835.01928908239 0.000000000020 -1835.01928908 3 1.829227716107e+03 -1.065421601185e+04 3.819291166438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.33330 0.33358 0.33720 0.34118 0.34221 0.34721 0.35060 0.35299 0.35632 0.35742 0.35910 0.36385 0.36704 0.36966 0.37103 0.37473 0.37889 0.38534 0.38898 0.39457 0.39601 0.39778 0.40366 0.40841 0.41241 0.41591 0.41908 0.41974 0.42532 0.42806 0.43358 0.43735 0.43971 0.44179 0.44851 0.45006 0.45512 0.45924 0.46278 0.46539 0.48472 0.49105 0.49532 0.49839 0.51204 0.51482 0.51737 0.52841 0.53094 0.53584 0.53965 0.54850 0.55195 0.55734 0.56222 0.56780 0.56995 0.57376 0.58073 0.58964 0.59196 0.59899 0.60263 0.60961 0.61791 0.62203 0.62308 0.62559 0.63086 0.63890 0.64451 0.64649 0.65390 0.66172 0.66583 0.67293 0.67684 0.68560 0.68902 0.69289 0.69913 0.70558 0.70943 0.71591 0.72280 0.72499 0.72762 0.73222 0.73824 0.74308 0.74722 0.75064 0.75308 0.76062 0.76162 0.77206 0.77489 0.77673 0.78625 0.78977 0.79816 0.80187 0.80887 0.82575 0.83035 0.83311 0.84275 0.85024 0.85363 0.86007 0.88063 0.88238 0.89750 0.90531 0.91168 0.91881 0.92223 0.93289 0.94372 0.94594 0.95165 0.95343 0.96301 0.97643 0.98092 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1.88934 1.90078 1.90815 1.92052 1.92290 1.92334 1.92874 1.93098 1.93973 1.94719 1.95288 1.96352 1.97477 1.98077 1.99503 2.00471 2.01299 2.02096 2.03033 2.04459 2.05411 2.06691 2.08024 2.08307 2.08660 2.09179 2.09857 2.10581 2.11840 2.12433 2.13487 2.15522 2.15950 2.16661 2.17203 2.17913 2.18382 2.19544 2.23105 2.23225 2.24997 2.25200 2.26071 2.26575 2.29584 2.31480 2.33162 2.34914 2.37296 2.38488 2.40737 2.42187 2.42598 2.43135 2.44332 2.45715 2.47317 2.47795 2.48221 2.48961 2.50086 2.50564 2.51022 2.51501 2.52252 2.53229 2.55006 2.56485 2.57354 2.58046 2.59454 2.60738 2.61624 2.62178 2.63566 2.66087 2.67135 2.68343 2.69359 2.70750 2.70939 2.71319 2.72600 2.73694 2.74863 2.75567 2.76441 2.76863 2.77150 2.77711 2.78413 2.79457 2.79740 2.80152 2.81183 2.82479 2.82616 2.83768 2.84797 2.85332 2.85898 2.86893 2.87536 2.88640 2.88911 2.89655 2.89991 2.91290 2.92590 2.93993 2.95278 2.96172 2.96566 2.98513 2.98949 2.99939 3.00420 3.02751 3.03389 3.03708 3.05162 3.05952 3.06795 3.07728 3.10802 3.11002 3.13259 3.13906 3.14710 3.16168 3.16697 3.18408 3.19379 3.19944 3.21117 3.21776 3.22578 3.23435 3.25200 3.26577 3.30429 3.31708 3.33540 3.35379 3.36675 3.37941 3.42653 3.43509 3.45339 3.48797 3.50938 3.52207 3.56226 3.58061 3.60284 3.68787 3.69348 3.71474 3.75223 3.75254 3.75653 3.77067 3.77970 3.78570 3.79941 3.80442 3.80784 3.81626 3.82162 3.85898 3.87857 3.89824 3.94586 3.95753 3.97213 3.98099 4.00055 4.00704 4.03134 4.03850 4.06023 4.06485 4.07017 4.08922 4.10237 4.12470 4.14300 4.15202 4.20498 4.28590 4.29658 4.34516 4.46100 4.49717 4.61659 4.67265 4.85533 4.90572 4.92131 4.93679 4.98921 5.01527 5.05950 5.08403 5.11223 5.13648 5.14575 5.15203 5.20961 5.27227 5.32418 5.36068 5.37302 5.42657 5.48791 5.66506 5.71367 5.76454 5.82543 6.33122 6.35631 6.37156 6.43474 6.52443 6.74155 8.21835 17.40622 17.42861 17.55953 23.58826 23.64337 23.70619 23.80635 23.86509 23.89248 23.91490 23.91756 23.92002 23.92441 23.95639 23.98009 24.05148 24.08018 24.09338 24.18067 35.60734 35.63273 35.69963 49.88248 49.92615 49.92948 49.95048 49.96051 49.97514 66.76035 66.79294 189.33660 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379451 -0.058868 -0.053596 -0.212212 -0.050290 0.040901 -0.063469 -0.172693 -0.175770 -0.154084 -0.073249 -0.105085 1.093859 -0.224026 -0.571426 0.268835 -0.452235 -0.231240 -0.708664 -0.502547 -0.576249 -0.317278 0.091763 0.148819 -0.109493 -0.293998 -0.232530 -0.283398 0.253131 0.140392 0.448655 0.117018 0.219084 0.145673 0.128467 0.280404 0.251107 0.143497 0.156598 0.143861 0.139961 0.160537 0.162463 0.167062 0.178486 0.168358 0.194016 -0.00000 4.5176 1.0229 5.9397 7.5322 -157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319 11.0059 1.7113 -12.7172 0.2605 -14.5428 2.8319 128.2323 -18.9769 33.8243 -10.4971 29.2979 7.6154 -9.4332 -19.7644 35.0194 2.7044 -7284.3150 -3513.0594 -1890.6463 251.5957 -194.1148 82.5119 52.4352 -31.6907 0.3163 -1971.8079 -1720.9265 -952.2659 1.0526 -40.3698 -6.6543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction pyrimisulfan CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0192891 RMSD=9.814e-10 Dipole=1.091446,-0.3460311,2.733278 Quadrupole=8.3686657,1.5431896,-9.9118553,7.57606,-5.2118889,5.5198495 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5997800878 -0.3216860264 -2.1158752346 0 -1.0918376118 -2.9016759602 -1.9106394536 0 -2.6602330525 -2.3783310735 -3.3608569193 0 1.3155793758 3.326160568 -0.1686430571 0 -3.0989598139 -1.7247193954 0.72395494 0 -0.5294512019 -0.2077962486 -3.1000331368 0 -2.8061151052 0.4952481657 -2.1708792734 0 5.0435421604 1.3137281513 1.9622726053 0 2.6522743708 -2.385644496 0.4017873671 0 -0.9530911497 -0.2322823073 -0.5820792574 0 3.0085510546 1.6215367622 0.9031973831 0 1.7929299147 -0.2576949323 0.1195147629 0 -0.4182968711 1.816061536 0.6311351671 0 -1.3234442842 0.7710805533 0.3703123735 0 0.8688553152 1.9884292682 -0.1902559914 0 -2.5309660331 0.6764025037 1.0835998873 0 -0.7133742584 2.7433531137 1.6289294558 0 -2.7982254356 1.6291006809 2.0682462301 0 -3.5801425291 -0.3855525144 0.8100065797 0 -1.8995961521 2.6532031239 2.3469664982 0 1.9670503864 1.0497630741 0.3114157026 0 -2.1703757049 -2.1030244192 -2.134516905 0 3.9696042837 0.800912719 1.3541092717 0 2.7614348384 -1.0672826913 0.5696250277 0 3.8979396448 -0.5803839924 1.2126377985 0 -2.3942998758 -2.1734205591 1.8705659195 0 5.133942411 2.743358939 2.100528276 0 1.4940555233 -2.8935244592 -0.2926378741 0 0.6552122291 1.7121129996 -1.2287405908 0 -0.0215064577 3.5564727837 1.8036798164 0 0.0502064258 -0.4559570966 -0.5741023107 0 -3.7249808605 1.5595946121 2.6279692976 0 -4.0594791068 -0.1899036031 -0.1510776576 0 -4.3487703563 -0.3252615256 1.5921729782 0 -2.1264385038 3.3820934578 3.1163833806 0 -2.9136471237 -2.2493903482 -1.3517213345 0 2.1635209145 3.3238425275 0.3020940776 0 4.6774640265 -1.2353902469 1.5709654667 0 -2.1692008106 -3.2280084634 1.7087860863 0 -1.4579808147 -1.6197931956 2.0094425306 0 -3.003951753 -2.070751214 2.7784731874 0 4.2984418046 3.129439322 2.6872218209 0 5.1464173336 3.2264753949 1.1217754559 0 6.0741179131 2.9157899162 2.6197150899 0 0.5798636972 -2.6594844846 0.2543588213 0 1.641081382 -3.9699577279 -0.3359104765 0 1.431605734 -2.4804374918 -1.2998996569 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5998,-.3217,-2.1159;-1.0918,-2.9017,-1.9106;-2.6602,-2.3783,-3.3609;1.3156,3.3262,-.1686;-3.099,-1.7247,.724;-.5295,-.2078,-3.1;-2.8061,.4952,-2.1709;5.0435,1.3137,1.9623;2.6523,-2.3856,.4018;-.9531,-.2323,-.5821;3.0086,1.6215,.9032;1.7929,-.2577,.1195;-.4183,1.8161,.6311;-1.3234,.7711,.3703;.8689,1.9884,-.1903;-2.531,.6764,1.0836;-.7134,2.7434,1.6289;-2.7982,1.6291,2.0682;-3.5801,-.3856,.81;-1.8996,2.6532,2.347;1.967,1.0498,.3114;-2.1704,-2.103,-2.1345;3.9696,.8009,1.3541;2.7614,-1.0673,.5696;3.8979,-.5804,1.2126;-2.3943,-2.1734,1.8706;5.1339,2.7434,2.1005;1.4941,-2.8935,-.2926;.6552,1.7121,-1.2287;-.0215,3.5565,1.8037;.0502,-.456,-.5741;-3.725,1.5596,2.628;-4.0595,-.1899,-.1511;-4.3488,-.3253,1.5922;-2.1264,3.3821,3.1164;-2.9136,-2.2494,-1.3517;2.1635,3.3238,.3021;4.6775,-1.2354,1.571;-2.1692,-3.228,1.7088;-1.458,-1.6198,2.0094;-3.004,-2.0708,2.7785;4.2984,3.1294,2.6872;5.1464,3.2265,1.1218;6.0741,2.9158,2.6197;.5799,-2.6595,.2544;1.6411,-3.97,-.3359;1.4316,-2.4804,-1.2999; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 pyrimisulfan CONF55 gas 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 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 766 A 738 A 738 1174 766 109 109 3170.7409045178 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 -0.0630642979 0.000000 2.637513 0.000000 2.627609 2.199292 0.000000 5.059429 6.900446 7.651048 0.000000 3.504380 3.514947 4.159973 6.767295 0.000000 1.458472 2.997987 3.052783 4.948337 4.850393 0.000000 1.457961 3.813865 3.113645 5.386221 3.659792 2.557498 0.000000 7.964898 8.391184 10.065543 4.742193 8.778720 7.681161 8.908983 0.000000 5.355233 4.430799 6.510014 5.893799 5.798044 5.208565 6.686716 4.673182 0.000000 1.666952 2.984960 3.904032 4.240320 2.921959 2.553461 2.547015 6.695034 4.313192 0.000000 5.841886 6.722374 8.143477 2.630729 6.966437 5.647103 6.672992 2.314644 4.054115 4.619232 0.000000 4.063440 4.408406 6.036617 3.626971 5.142771 3.970067 5.192691 4.053592 2.312211 2.834345 2.371372 0.000000 3.675858 5.401048 6.209284 2.434414 4.442038 4.246172 3.911203 5.644108 5.209159 2.440001 3.443130 3.074369 0.000000 2.729767 4.329610 5.062353 3.712594 3.083267 3.692143 2.955004 6.585387 5.076637 1.432113 4.446732 3.291362 1.406878 0.000000 3.890861 5.542307 6.447928 1.410516 5.510609 3.904545 4.433719 4.745167 4.760632 2.899064 2.430751 2.448458 1.536605 2.569504 0.000000 3.478495 4.882541 5.394562 4.835829 2.493461 4.721298 3.271110 7.651890 6.058629 2.467769 5.622462 4.527480 2.442728 1.405650 3.860429 0.000000 4.919730 6.673690 7.410795 2.772649 5.145257 5.577293 4.885907 5.941131 6.256204 3.714893 3.954477 4.191203 1.393748 2.417884 2.526420 2.805942 0.000000 4.769561 6.266676 6.749349 4.980670 3.625696 5.935709 4.388151 7.848822 6.971600 3.727398 5.922504 5.332566 2.786450 2.407106 4.321739 1.395919 2.404405 0.000000 3.533652 4.463682 4.713120 6.221146 1.425591 4.962532 3.203219 8.864717 6.558203 2.977044 6.888249 5.418767 3.856989 2.573678 5.141002 1.517687 4.321926 2.500678 0.000000 5.371854 7.045308 7.646839 4.137453 4.820669 6.303366 5.088170 7.081621 7.063514 4.219148 5.219072 5.202847 2.416429 2.789534 3.813626 2.429499 1.389542 1.390685 3.797436 0.000000 4.527129 5.468839 6.830020 2.415959 5.790717 4.410437 5.408547 3.501401 3.504244 3.311978 1.327349 1.332888 2.525731 3.302800 1.529314 4.579063 3.433477 5.111745 5.751528 4.654615 0.000000 1.870586 1.360592 1.348949 6.744820 3.029232 2.686400 2.675165 8.972095 5.456250 2.718735 7.065504 4.918708 5.106647 3.905373 5.455004 4.267495 6.306644 5.655632 3.688817 6.540544 5.748126 0.000000 6.657256 7.070074 8.734600 3.967304 7.532630 6.410802 7.643909 1.336482 3.577209 5.389735 1.341778 2.717128 4.561458 5.383782 3.661954 6.507388 5.077291 6.855611 7.661751 6.234121 2.271422 7.635622 0.000000 5.175715 4.936033 6.823637 4.683789 5.899175 5.003503 6.399178 3.580041 1.333478 3.977606 2.720678 1.340162 4.292802 4.483920 3.673779 5.595902 5.264729 6.358158 6.382644 6.223035 2.275874 5.719082 2.359077 0.000000 6.432017 6.327806 8.195065 4.882378 7.106681 6.191909 7.586140 2.337096 2.338402 5.184080 2.394832 2.393765 4.971015 5.458829 4.212157 6.551869 5.699539 7.102993 7.491447 6.734553 2.682893 7.095515 1.390371 1.393621 0.000000 4.466754 4.065007 5.242184 6.940243 1.418660 5.661112 4.860521 8.215236 5.260253 3.443918 6.672953 4.926366 4.621336 3.473842 5.675928 2.959643 5.201785 3.829021 2.393216 4.875242 5.642804 4.011955 7.043626 5.431168 6.524026 0.000000 8.515608 9.312155 10.807757 4.479809 9.467806 8.235847 9.292117 1.439142 5.945677 7.287167 2.685028 4.908473 5.817762 6.970034 4.899855 8.003579 5.866304 8.010112 9.348305 7.038432 4.012281 9.735302 2.384517 4.742726 3.655587 8.994556 0.000000 4.417054 3.050383 5.190135 6.223481 4.847201 4.380546 5.788181 5.948483 1.442789 3.626915 4.910142 2.684547 5.166299 4.669811 4.922888 5.553306 6.351343 6.667202 5.766562 7.017875 4.017228 4.176777 4.742255 2.384304 3.659936 4.507472 7.123937 0.000000 3.163596 4.980383 5.680654 2.040843 5.451481 2.931077 3.788030 5.440470 4.841332 2.604896 3.176723 2.644303 2.149969 2.712489 1.095648 4.070792 3.332081 4.775274 5.147322 4.494261 2.128781 4.833182 4.299604 3.923689 4.661668 5.831174 5.675079 4.774080 0.000000 5.735327 7.526584 8.298025 2.393930 6.207054 6.202752 5.737792 5.541640 6.665070 4.573222 3.706224 4.547138 2.135728 3.392343 2.688361 3.887249 1.081842 3.390417 5.402855 2.153666 3.530553 7.221976 4.870748 5.535952 5.729308 6.202121 5.227612 6.949384 3.613196 0.000000 2.262200 3.011999 4.336820 4.008738 3.634826 2.603443 3.407794 5.873533 3.383314 1.027959 3.905150 1.886133 2.614223 2.069893 2.606252 3.269964 3.958786 4.409426 3.885891 4.690549 2.593381 3.174698 4.545261 3.005427 4.244169 3.860271 6.575230 2.847044 2.344165 4.664610 0.000000 5.528088 6.887332 7.246170 6.029017 3.847583 6.793018 5.000609 8.797193 7.822415 4.604195 6.951196 6.327893 3.871341 3.389122 5.406443 2.142610 3.386612 1.084895 2.666377 2.146386 6.166488 6.205872 7.836132 7.294577 8.043108 4.034820 8.953212 7.456444 5.838113 4.287505 5.344881 0.000000 3.150859 4.388241 4.129139 6.422949 2.010955 4.599756 2.473854 9.465313 7.083401 3.136432 7.372236 5.859053 4.230125 2.946392 5.388427 2.147386 4.792582 3.134475 1.091662 4.357588 6.170067 3.341074 8.228820 6.914772 8.082865 3.285453 9.909226 6.178297 5.196859 5.844796 4.139958 3.300869 0.000000 4.615905 5.432791 5.621277 6.965502 2.067441 6.051264 4.148926 9.541425 7.394378 4.033194 7.641655 6.316151 4.577934 3.442021 5.979451 2.136911 4.757505 2.539757 1.098275 3.929303 6.589433 4.668411 8.397637 7.221580 8.259380 2.704284 9.979815 6.654855 6.094940 5.817028 4.905184 2.239346 1.772268 0.000000 6.432098 8.113391 8.684588 4.758363 5.722678 7.354013 6.062259 7.551075 7.966927 5.302743 5.862241 6.131128 3.398038 3.873383 4.674179 3.408316 2.148781 2.150087 4.650568 1.083855 5.483089 7.593445 6.850536 7.083377 7.457788 5.699785 7.358877 8.007046 5.422778 2.486833 5.752226 2.472931 5.212687 4.583280 0.000000 2.454836 2.014164 2.029155 7.097380 2.148965 3.592922 2.866291 9.327123 5.837195 2.916308 7.425710 5.318200 5.165887 3.823269 5.797883 3.825898 6.217151 5.172252 2.931071 6.224469 6.121409 1.089332 8.000314 6.107005 7.467211 3.264755 10.080142 4.578691 5.333422 7.213119 3.550426 5.568174 2.644988 3.798469 7.231685 0.000000 5.770519 7.365503 8.318690 0.969847 7.304769 5.594555 6.230074 3.884749 5.731236 4.810515 1.993300 3.605285 3.007899 4.322057 1.924031 5.445907 3.220867 5.532664 6.856184 4.597845 2.282570 7.360069 3.276255 4.439713 4.368098 7.311206 3.520615 6.281524 2.686284 2.661432 4.418224 6.572421 7.160831 7.575632 5.131020 7.718398 0.000000 7.336991 6.941392 8.914650 5.927584 7.837706 7.070088 8.544031 2.604830 2.606042 6.111054 3.375384 3.373890 6.013436 6.440372 5.291542 7.473549 6.700365 8.021130 8.336027 7.679913 3.762278 7.834303 2.166708 2.168435 1.079393 7.139993 4.039710 4.044319 5.718797 6.715388 5.159491 8.917975 8.966195 9.072028 8.366753 8.197272 5.358782 0.000000 4.837250 3.790441 5.163753 7.656733 2.023418 5.910601 5.414804 8.527326 5.066009 3.962494 7.139760 5.200676 5.446984 4.301108 6.328299 3.970662 6.146785 4.910844 3.298199 5.921876 6.112327 4.004568 7.351390 5.502508 6.638243 1.090412 9.441747 4.187723 6.403997 7.116936 4.221566 5.117274 4.032657 3.631812 6.758447 3.298272 7.979850 7.132064 0.000000 4.327059 4.140571 5.555259 6.074467 2.087175 5.381695 4.875034 7.132852 4.479429 2.982631 5.628490 3.999445 3.845227 2.901917 4.824117 2.698332 4.442553 3.514972 2.732319 4.308996 4.662689 4.232425 5.978960 4.492417 5.513724 1.096578 7.905621 3.954299 5.104215 5.375828 3.209961 3.953526 3.671543 3.194775 5.166336 3.716555 6.361592 6.163093 1.783980 0.000000 5.383825 5.131705 6.156632 7.514686 2.085620 6.644591 5.578493 8.768298 6.143345 4.345033 7.300674 5.776444 5.138481 4.086484 6.347356 3.262386 5.453787 3.773016 2.654572 4.870477 6.366698 4.983308 7.675008 6.255049 7.232506 1.098413 9.479482 5.508244 6.614930 6.442892 4.814063 3.704314 3.637856 2.502515 5.533329 4.135042 7.869998 7.820489 1.783335 1.784600 0.000000 8.352786 9.304289 10.739551 4.134263 9.063047 8.242452 9.000824 2.092255 6.192675 7.040462 2.668395 4.933902 5.310374 6.521927 4.619940 7.431676 5.136861 7.279892 8.828997 6.225612 3.924907 9.616311 2.703213 4.945612 4.012180 8.577881 1.091480 7.281500 5.533236 4.430006 6.445061 8.175771 9.430208 9.375946 6.444152 9.862003 3.206948 4.521219 9.121671 7.493397 8.965225 0.000000 8.281486 9.255572 10.604322 4.043567 9.625946 7.863420 9.030169 2.091798 6.183447 7.215964 2.682178 4.938608 5.761600 6.960802 4.642383 8.089904 5.901506 8.158723 9.449698 7.174680 3.937402 9.619900 2.705961 4.942608 4.007385 9.304944 1.091565 7.265997 5.290477 5.223153 6.512118 9.151438 9.901532 10.148630 7.543017 10.053255 3.095001 4.508873 9.773598 8.239681 9.860719 1.783003 0.000000 9.581011 10.281923 11.835702 5.530555 10.453401 9.277900 10.376288 2.015172 6.688305 8.339275 3.744225 5.886474 6.878612 8.023934 5.987545 9.023413 6.861592 8.982102 10.362367 7.982698 5.067377 10.759317 3.240901 5.571499 4.351879 9.908349 1.087758 7.950277 6.754553 6.183286 7.606356 9.892506 10.955018 10.963433 8.228806 11.100960 4.564060 4.503645 10.321257 8.813425 10.358675 1.789757 1.789127 0.000000 3.979216 2.745990 4.862824 6.045507 3.824663 4.300384 5.224842 6.215128 2.095617 2.990132 4.964540 2.694124 4.600956 3.924895 4.678066 4.636059 5.722985 5.752707 4.773381 6.225060 3.960563 3.685131 4.967307 2.719145 4.031201 3.419654 7.303334 1.090746 4.616939 6.434296 2.412969 6.478143 5.271310 5.615138 7.212206 3.866819 6.189544 4.533412 3.161635 2.883416 4.422838 7.297827 7.500023 8.177128 0.000000 5.194357 3.330142 5.494077 7.305291 5.350925 5.148344 6.563744 6.691466 2.019098 4.556374 5.888138 3.743176 6.217253 5.636010 6.009985 6.403878 7.380556 7.539023 6.436013 7.974991 5.071773 4.609515 5.571301 3.240480 4.356675 4.937650 7.950153 1.087289 5.835667 7.999325 3.864689 8.255614 6.842468 7.271839 8.953502 4.973708 7.340267 4.509285 4.387428 4.541821 5.906158 8.161025 8.136392 8.706380 1.786600 0.000000 3.809898 2.630249 4.582697 5.916907 5.019275 3.500160 5.250866 6.171187 2.096367 3.355033 4.915952 2.661931 5.060725 4.577366 4.638833 5.598990 6.361365 6.791479 5.827338 7.123960 3.917315 3.716624 4.924679 2.694545 4.000731 4.978320 7.249707 1.090466 4.264426 6.941760 2.556084 7.638089 6.059567 6.813341 8.156746 4.351700 6.065620 4.508615 4.751511 4.476848 6.039465 7.455642 7.227253 8.126227 1.781360 1.786568 0.000000 C16H19F2N3O6S 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 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2833,-.4194,-1.3937;-2.6986,-2.522,.1435;-4.3754,-1.9946,-1.1782;2.2308,1.7529,-2.102;-3.0893,.5035,1.8895;-1.6612,-1.2898,-2.385;-3.0527,.7633,-1.7609;5.4794,-.6566,.3737;1.5357,-2.9552,1.3747;-1.1545,.0032,-.2422;3.4586,.1086,-.4559;1.4576,-1.0546,.0602;.4687,1.8159,-.4235;-.7809,1.3581,.0327;1.3564,.9547,-1.3354;-1.6096,2.1915,.8038;.896,3.0965,-.0771;-1.1538,3.4718,1.1224;-2.9944,1.7859,1.2741;.089,3.9249,.6932;2.145,-.0709,-.5199;-3.4232,-1.4898,-.367;4.1532,-.7831,.2671;2.1623,-1.942,.7757;3.5456,-1.8505,.9187;-2.2392,.3227,3.0108;6.1195,.4366,-.3092;.1081,-3.0744,1.203;.7086,.396,-2.02;1.8478,3.4465,-.4541;-.3641,-.6536,-.2192;-1.7843,4.1192,1.7226;-3.6755,1.747,.4218;-3.3637,2.5511,1.9701;.4241,4.9225,.9526;-3.8445,-.8925,.4407;3.1284,1.5418,-1.8014;4.1102,-2.569,1.4932;-2.4799,-.6531,3.4339;-1.1817,.3416,2.721;-2.4117,1.0969,3.7706;5.7409,1.3942,.0527;5.9609,.3654,-1.3868;7.1766,.3332,-.0745;-.4071,-2.2101,1.6242;-.1665,-3.9763,1.7446;-.1504,-3.1741,.1484; 0.2423215 0.1255033 0.1060557 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928908248 -1835.01928908238 0.000000000102 -1835.01928908223 0.000000000149 -1835.01928908 3 1.829227716107e+03 -1.065421601185e+04 3.819291166438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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 4.6478 266.76 0.0232 0.000 109 110 0.69268 -1834.84848392 2 Singlet-A 4.8474 255.77 0.0128 0.000 108 110 0.59393 108 112 -0.14080 109 111 0.21741 109 112 -0.10883 109 113 -0.22423 3 Singlet-A 5.0995 243.13 0.0275 0.000 107 110 0.11118 108 110 -0.32369 108 111 0.14009 108 112 -0.21478 108 113 0.16419 109 111 0.48030 109 113 -0.18431 4 Singlet-A 5.2288 237.12 0.0053 0.000 108 110 0.10998 108 112 0.26592 109 111 0.42647 109 112 0.20235 109 113 0.38651 5 Singlet-A 5.2596 235.73 0.0623 0.000 104 110 0.11817 105 110 0.13386 106 110 0.25018 107 110 0.53443 108 110 0.11164 109 112 -0.23201 109 113 0.15593 6 Singlet-A 5.3719 230.80 0.0722 0.000 103 110 -0.11810 104 110 0.16037 105 110 -0.13295 106 111 -0.10071 107 110 0.26675 107 111 0.10518 108 111 0.34752 109 111 -0.11560 109 112 0.39949 109 113 -0.10830 7 Singlet-A 5.3879 230.12 0.0201 0.000 102 110 -0.17063 104 110 0.44421 106 110 0.39573 107 110 -0.29586 8 Singlet-A 5.4181 228.83 0.0345 0.000 103 110 -0.19747 105 110 -0.33501 106 112 -0.10988 107 111 0.41365 108 111 0.12954 109 112 -0.32186 9 Singlet-A 5.4923 225.74 0.0080 0.000 102 110 0.12112 104 110 -0.31396 105 110 0.12699 106 110 0.26975 107 111 -0.13862 108 111 0.44520 108 112 0.19499 109 113 0.10108 10 Singlet-A 5.5299 224.21 0.0230 0.000 102 110 0.11706 103 110 -0.13517 104 110 -0.24799 106 110 0.40554 107 111 0.19114 108 111 -0.27518 108 112 -0.19025 108 113 -0.12303 109 112 0.21845 PT80244.100S 2022-06-14T23:05:10.000 -89.07787 -24.72182 -24.71877 -19.19322 -19.19133 -19.14565 -19.13594 -19.13459 -19.13163 -14.35498 -14.34488 -14.34465 -10.37049 -10.30955 -10.30933 -10.28468 -10.25425 -10.24693 -10.24059 -10.23870 -10.23550 -10.22620 -10.20396 -10.20374 -10.20093 -10.19056 -10.18878 -10.18709 -8.14001 -6.10286 -6.10228 -6.10088 -1.29224 -1.23405 -1.13731 -1.12020 -1.11522 -1.05458 -1.05057 -1.02954 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78147 -0.76497 -0.75758 -0.73330 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0.16581 0.16947 0.17025 0.17158 0.17373 0.17673 0.17937 0.18164 0.18314 0.18556 0.18778 0.19041 0.19288 0.19560 0.20248 0.20314 0.20610 0.20884 0.21032 0.21191 0.21451 0.21909 0.22024 0.22182 0.22637 0.22903 0.23107 0.23458 0.23800 0.24023 0.24308 0.24638 0.24923 0.25325 0.25639 0.25999 0.26399 0.26527 0.26626 0.26933 0.27168 0.27690 0.27759 0.28078 0.28557 0.28639 0.28965 0.29156 0.29593 0.29909 0.30089 0.30581 0.30808 0.31134 0.31627 0.31936 0.32387 0.32592 0.32822 0.32933 0.33330 0.33358 0.33720 0.34118 0.34221 0.34721 0.35060 0.35299 0.35632 0.35742 0.35910 0.36385 0.36704 0.36966 0.37103 0.37473 0.37889 0.38534 0.38898 0.39457 0.39601 0.39778 0.40366 0.40841 0.41241 0.41591 0.41908 0.41974 0.42532 0.42806 0.43358 0.43735 0.43971 0.44179 0.44851 0.45006 0.45512 0.45924 0.46278 0.46539 0.48472 0.49105 0.49532 0.49839 0.51204 0.51482 0.51737 0.52841 0.53094 0.53584 0.53965 0.54850 0.55195 0.55734 0.56222 0.56780 0.56995 0.57376 0.58073 0.58964 0.59196 0.59899 0.60263 0.60961 0.61791 0.62203 0.62308 0.62559 0.63086 0.63890 0.64451 0.64649 0.65390 0.66172 0.66583 0.67293 0.67684 0.68560 0.68902 0.69289 0.69913 0.70558 0.70943 0.71591 0.72280 0.72499 0.72762 0.73222 0.73824 0.74308 0.74722 0.75064 0.75308 0.76062 0.76162 0.77206 0.77489 0.77673 0.78625 0.78977 0.79816 0.80187 0.80887 0.82575 0.83035 0.83311 0.84275 0.85024 0.85363 0.86007 0.88063 0.88238 0.89750 0.90531 0.91168 0.91881 0.92223 0.93289 0.94372 0.94594 0.95165 0.95343 0.96301 0.97643 0.98092 0.98564 0.99096 0.99384 1.00175 1.00539 1.01061 1.02003 1.02723 1.03037 1.03750 1.04604 1.05092 1.05457 1.06154 1.06803 1.07575 1.07976 1.08045 1.09059 1.09840 1.11284 1.12337 1.12651 1.13320 1.14480 1.15103 1.16171 1.16878 1.17332 1.18352 1.18881 1.19602 1.20203 1.21329 1.21874 1.22533 1.22925 1.24272 1.24563 1.25730 1.27093 1.27679 1.27804 1.28845 1.29405 1.30621 1.30917 1.31638 1.32531 1.33124 1.33394 1.34176 1.35750 1.36550 1.36687 1.38199 1.39551 1.40426 1.41188 1.42132 1.42861 1.44045 1.44640 1.45392 1.45957 1.46776 1.47726 1.48959 1.49541 1.49626 1.50340 1.51547 1.51875 1.52333 1.52592 1.53281 1.53917 1.54505 1.55033 1.55902 1.56773 1.56988 1.57627 1.58073 1.58475 1.58962 1.59855 1.60833 1.61480 1.61824 1.62406 1.63314 1.64095 1.64324 1.64587 1.66003 1.67008 1.67931 1.68312 1.69067 1.69513 1.70437 1.71228 1.71892 1.73044 1.73131 1.73661 1.73749 1.74713 1.75576 1.75949 1.76438 1.76810 1.77269 1.78065 1.78559 1.80359 1.81353 1.81673 1.82440 1.83103 1.84164 1.84438 1.86149 1.87701 1.88934 1.90078 1.90815 1.92052 1.92290 1.92334 1.92874 1.93098 1.93973 1.94719 1.95288 1.96352 1.97477 1.98077 1.99503 2.00471 2.01299 2.02096 2.03033 2.04459 2.05411 2.06691 2.08024 2.08307 2.08660 2.09179 2.09857 2.10581 2.11840 2.12433 2.13487 2.15522 2.15950 2.16661 2.17203 2.17913 2.18382 2.19544 2.23105 2.23225 2.24997 2.25200 2.26071 2.26575 2.29584 2.31480 2.33162 2.34914 2.37296 2.38488 2.40737 2.42187 2.42598 2.43135 2.44332 2.45715 2.47317 2.47795 2.48221 2.48961 2.50086 2.50564 2.51022 2.51501 2.52252 2.53229 2.55006 2.56485 2.57354 2.58046 2.59454 2.60738 2.61624 2.62178 2.63566 2.66087 2.67135 2.68343 2.69359 2.70750 2.70939 2.71319 2.72600 2.73694 2.74863 2.75567 2.76441 2.76863 2.77150 2.77711 2.78413 2.79457 2.79740 2.80152 2.81183 2.82479 2.82616 2.83768 2.84797 2.85332 2.85898 2.86893 2.87536 2.88640 2.88911 2.89655 2.89991 2.91290 2.92590 2.93993 2.95278 2.96172 2.96566 2.98513 2.98949 2.99939 3.00420 3.02751 3.03389 3.03708 3.05162 3.05952 3.06795 3.07728 3.10802 3.11002 3.13259 3.13906 3.14710 3.16168 3.16697 3.18408 3.19379 3.19944 3.21117 3.21776 3.22578 3.23435 3.25200 3.26577 3.30429 3.31708 3.33540 3.35379 3.36675 3.37941 3.42653 3.43509 3.45339 3.48797 3.50938 3.52207 3.56226 3.58061 3.60284 3.68787 3.69348 3.71474 3.75223 3.75254 3.75653 3.77067 3.77970 3.78570 3.79941 3.80442 3.80784 3.81626 3.82162 3.85898 3.87857 3.89824 3.94586 3.95753 3.97213 3.98099 4.00055 4.00704 4.03134 4.03850 4.06023 4.06485 4.07017 4.08922 4.10237 4.12470 4.14300 4.15202 4.20498 4.28590 4.29658 4.34516 4.46100 4.49717 4.61659 4.67265 4.85533 4.90572 4.92131 4.93679 4.98921 5.01527 5.05950 5.08403 5.11223 5.13648 5.14575 5.15203 5.20961 5.27227 5.32418 5.36068 5.37302 5.42657 5.48791 5.66506 5.71367 5.76454 5.82543 6.33122 6.35631 6.37156 6.43474 6.52443 6.74155 8.21835 17.40622 17.42861 17.55953 23.58826 23.64337 23.70619 23.80635 23.86509 23.89248 23.91490 23.91756 23.92002 23.92441 23.95639 23.98009 24.05148 24.08018 24.09338 24.18067 35.60734 35.63273 35.69963 49.88248 49.92615 49.92948 49.95048 49.96051 49.97514 66.76035 66.79294 189.33660 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379451 -0.058868 -0.053596 -0.212212 -0.050290 0.040901 -0.063469 -0.172693 -0.175770 -0.154084 -0.073249 -0.105085 1.093859 -0.224026 -0.571426 0.268835 -0.452235 -0.231240 -0.708664 -0.502547 -0.576249 -0.317278 0.091763 0.148819 -0.109493 -0.293998 -0.232530 -0.283398 0.253131 0.140392 0.448655 0.117018 0.219084 0.145673 0.128467 0.280404 0.251107 0.143497 0.156598 0.143861 0.139961 0.160537 0.162463 0.167062 0.178486 0.168358 0.194016 -0.00000 4.5176 1.0229 5.9397 7.5322 -157.0027 -166.2973 -180.7259 0.2605 -14.5428 2.8319 11.0059 1.7113 -12.7172 0.2605 -14.5428 2.8319 128.2323 -18.9769 33.8243 -10.4971 29.2979 7.6154 -9.4332 -19.7644 35.0194 2.7044 -7284.3150 -3513.0594 -1890.6463 251.5957 -194.1148 82.5119 52.4352 -31.6907 0.3163 -1971.8079 -1720.9265 -952.2659 1.0526 -40.3698 -6.6543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum pyrimisulfanCONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0192891 RMSD=9.912e-10 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5997800878 -0.3216860264 -2.1158752346 0 -1.0918376118 -2.9016759602 -1.9106394536 0 -2.6602330525 -2.3783310735 -3.3608569193 0 1.3155793758 3.326160568 -0.1686430571 0 -3.0989598139 -1.7247193954 0.72395494 0 -0.5294512019 -0.2077962486 -3.1000331368 0 -2.8061151052 0.4952481657 -2.1708792734 0 5.0435421604 1.3137281513 1.9622726053 0 2.6522743708 -2.385644496 0.4017873671 0 -0.9530911497 -0.2322823073 -0.5820792574 0 3.0085510546 1.6215367622 0.9031973831 0 1.7929299147 -0.2576949323 0.1195147629 0 -0.4182968711 1.816061536 0.6311351671 0 -1.3234442842 0.7710805533 0.3703123735 0 0.8688553152 1.9884292682 -0.1902559914 0 -2.5309660331 0.6764025037 1.0835998873 0 -0.7133742584 2.7433531137 1.6289294558 0 -2.7982254356 1.6291006809 2.0682462301 0 -3.5801425291 -0.3855525144 0.8100065797 0 -1.8995961521 2.6532031239 2.3469664982 0 1.9670503864 1.0497630741 0.3114157026 0 -2.1703757049 -2.1030244192 -2.134516905 0 3.9696042837 0.800912719 1.3541092717 0 2.7614348384 -1.0672826913 0.5696250277 0 3.8979396448 -0.5803839924 1.2126377985 0 -2.3942998758 -2.1734205591 1.8705659195 0 5.133942411 2.743358939 2.100528276 0 1.4940555233 -2.8935244592 -0.2926378741 0 0.6552122291 1.7121129996 -1.2287405908 0 -0.0215064577 3.5564727837 1.8036798164 0 0.0502064258 -0.4559570966 -0.5741023107 0 -3.7249808605 1.5595946121 2.6279692976 0 -4.0594791068 -0.1899036031 -0.1510776576 0 -4.3487703563 -0.3252615256 1.5921729782 0 -2.1264385038 3.3820934578 3.1163833806 0 -2.9136471237 -2.2493903482 -1.3517213345 0 2.1635209145 3.3238425275 0.3020940776 0 4.6774640265 -1.2353902469 1.5709654667 0 -2.1692008106 -3.2280084634 1.7087860863 0 -1.4579808147 -1.6197931956 2.0094425306 0 -3.003951753 -2.070751214 2.7784731874 0 4.2984418046 3.129439322 2.6872218209 0 5.1464173336 3.2264753949 1.1217754559 0 6.0741179131 2.9157899162 2.6197150899 0 0.5798636972 -2.6594844846 0.2543588213 0 1.641081382 -3.9699577279 -0.3359104765 0 1.431605734 -2.4804374918 -1.2998996569 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5998,-.3217,-2.1159;-1.0918,-2.9017,-1.9106;-2.6602,-2.3783,-3.3609;1.3156,3.3262,-.1686;-3.099,-1.7247,.724;-.5295,-.2078,-3.1;-2.8061,.4952,-2.1709;5.0435,1.3137,1.9623;2.6523,-2.3856,.4018;-.9531,-.2323,-.5821;3.0086,1.6215,.9032;1.7929,-.2577,.1195;-.4183,1.8161,.6311;-1.3234,.7711,.3703;.8689,1.9884,-.1903;-2.531,.6764,1.0836;-.7134,2.7434,1.6289;-2.7982,1.6291,2.0682;-3.5801,-.3856,.81;-1.8996,2.6532,2.347;1.967,1.0498,.3114;-2.1704,-2.103,-2.1345;3.9696,.8009,1.3541;2.7614,-1.0673,.5696;3.8979,-.5804,1.2126;-2.3943,-2.1734,1.8706;5.1339,2.7434,2.1005;1.4941,-2.8935,-.2926;.6552,1.7121,-1.2287;-.0215,3.5565,1.8037;.0502,-.456,-.5741;-3.725,1.5596,2.628;-4.0595,-.1899,-.1511;-4.3488,-.3253,1.5922;-2.1264,3.3821,3.1164;-2.9136,-2.2494,-1.3517;2.1635,3.3238,.3021;4.6775,-1.2354,1.571;-2.1692,-3.228,1.7088;-1.458,-1.6198,2.0094;-3.004,-2.0708,2.7785;4.2984,3.1294,2.6872;5.1464,3.2265,1.1218;6.0741,2.9158,2.6197;.5799,-2.6595,.2544;1.6411,-3.97,-.3359;1.4316,-2.4804,-1.2999; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrimisulfan CONF55 gas 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 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2833,-.4194,-1.3937;-2.6986,-2.522,.1435;-4.3754,-1.9946,-1.1782;2.2308,1.7529,-2.102;-3.0893,.5035,1.8895;-1.6612,-1.2898,-2.385;-3.0527,.7633,-1.7609;5.4794,-.6566,.3737;1.5357,-2.9552,1.3747;-1.1545,.0032,-.2422;3.4586,.1086,-.4559;1.4576,-1.0546,.0602;.4687,1.8159,-.4235;-.7809,1.3581,.0327;1.3564,.9547,-1.3354;-1.6096,2.1915,.8038;.896,3.0965,-.0771;-1.1538,3.4718,1.1224;-2.9944,1.7859,1.2741;.089,3.9249,.6932;2.145,-.0709,-.5199;-3.4232,-1.4898,-.367;4.1532,-.7831,.2671;2.1623,-1.942,.7757;3.5456,-1.8505,.9187;-2.2392,.3227,3.0108;6.1195,.4366,-.3092;.1081,-3.0744,1.203;.7086,.396,-2.02;1.8478,3.4465,-.4541;-.3641,-.6536,-.2192;-1.7843,4.1192,1.7226;-3.6755,1.747,.4218;-3.3637,2.5511,1.9701;.4241,4.9225,.9526;-3.8445,-.8925,.4407;3.1284,1.5418,-1.8014;4.1102,-2.569,1.4932;-2.4799,-.6531,3.4339;-1.1817,.3416,2.721;-2.4117,1.0969,3.7706;5.7409,1.3942,.0527;5.9609,.3654,-1.3868;7.1766,.3332,-.0745;-.4071,-2.2101,1.6242;-.1665,-3.9763,1.7446;-.1504,-3.1741,.1484; 0.2423215 0.1255033 0.1060557 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= 1271 RedAO= T EigKep= 1.16D-06 NBF= 1271 NBsUse= 1266 1.00D-06 EigRej= 6.84D-07 NBFU= 1266 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= 1416 1416 1416 1416 1416 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.02462097388 -1835.16665751260 -0.142036538717 -1835.16230807500 0.004349437606 -1835.16969925463 -0.007391179639 -1835.16985637301 -0.000157118375 -1835.16988211056 -0.000025737550 -1835.16988691169 -0.000004801128 -1835.16988740510 -0.000000493414 -1835.16988746355 -0.000000058444 -1835.16988746690 -0.000000003359 -1835.16988746713 -0.000000000230 -1835.16988746752 -0.000000000384 -1835.16988747 12 1.828614764776e+03 -1.065478342404e+04 3.820320931575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242543859 LenY= 4240471699 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.01057 5.03262 5.03808 5.04471 5.05589 5.06332 5.06799 5.08244 5.08697 5.09512 5.10745 5.13952 5.14770 5.15257 5.16514 5.17724 5.19887 5.21078 5.22090 5.24165 5.25032 5.25547 5.25753 5.28159 5.28204 5.29752 5.31370 5.33280 5.33909 5.34797 5.35913 5.38444 5.39481 5.40300 5.41440 5.42418 5.43828 5.46047 5.47738 5.48482 5.49867 5.51784 5.53231 5.54174 5.54691 5.55297 5.56909 5.59632 5.62353 5.62522 5.64733 5.66201 5.66602 5.67723 5.69050 5.70622 5.72654 5.73658 5.75803 5.77117 5.77725 5.79722 5.80023 5.83679 5.83739 5.84584 5.85582 5.86896 5.87765 5.89035 5.91615 5.93114 5.93782 5.93886 5.94426 5.94476 5.95255 5.96141 5.97518 5.98399 6.02118 6.06038 6.10489 6.12615 6.17287 6.18257 6.28695 6.33656 6.35915 6.39253 6.46066 6.48214 6.49213 6.51112 6.53324 6.55904 6.57468 6.59009 6.59551 6.60180 6.60361 6.61715 6.62313 6.63595 6.64184 6.65255 6.67135 6.72333 6.73499 6.78393 6.82827 6.83228 6.87695 6.91290 6.91832 6.93712 7.08265 7.09373 7.10565 7.13144 7.15577 7.16543 7.17267 7.20761 7.23922 7.24505 7.24774 7.26614 7.28716 7.31446 7.32512 7.33283 7.33523 7.34352 7.35697 7.36328 7.36726 7.37752 7.38077 7.39702 7.39989 7.40830 7.44811 7.45600 7.46233 7.46423 7.47560 7.51130 7.52336 7.55266 7.57511 7.58416 7.62440 7.62764 7.66000 7.66658 7.67491 7.68195 7.68970 7.70901 7.72448 7.74426 7.79957 7.81444 7.85360 7.87570 7.88354 7.92047 7.92557 7.94123 7.94569 7.95949 7.96491 7.97745 7.98322 8.00421 8.00730 8.01446 8.05867 8.07537 8.09629 8.11524 8.13447 8.16318 8.24673 8.26775 8.28535 8.29681 8.34365 8.36407 8.40989 8.42770 8.44851 8.47900 8.51059 8.55471 8.58528 8.66359 8.73559 8.86893 8.89082 9.22697 9.39195 10.39208 10.43862 10.44693 10.56796 10.59476 10.68559 10.69602 10.71607 10.72397 10.97941 11.07151 11.19219 11.22683 11.30974 11.72537 14.36031 14.38002 14.39424 14.39877 14.40239 14.40467 14.44764 14.45974 14.46906 14.47500 14.49298 14.49719 14.50558 14.51748 14.52995 14.53886 14.54133 14.54511 14.57368 14.58602 14.66686 14.81234 14.86806 14.94344 14.99362 15.01706 15.05633 15.06761 15.09948 15.14971 17.88210 17.95909 18.18195 19.30112 19.30464 19.33329 19.35202 19.37558 19.40988 19.44162 19.45575 19.65973 19.80600 24.16116 24.28239 24.28465 24.29859 24.31615 24.42496 24.46380 24.59236 24.97155 24.97454 25.15901 25.21622 25.35982 25.38741 25.57901 25.77588 36.00969 36.30013 36.38266 50.08329 50.19947 50.25455 50.25918 50.26762 50.29207 66.98238 67.00684 190.27390 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 F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.565447 -0.348146 -0.375717 -0.745703 -0.412849 -0.393782 -0.416453 -0.653555 -0.699123 -0.306739 -1.074323 -1.055604 0.576864 -0.304253 0.369690 0.830666 -0.179900 -0.457147 -0.569189 -0.382599 0.732463 0.599911 0.838010 0.906253 -0.167526 -0.238181 -0.113093 -0.248590 0.192436 0.141868 0.554089 0.130228 0.199476 0.124332 0.135485 0.240861 0.297047 0.150131 0.144453 0.203905 0.129351 0.168191 0.169205 0.150012 0.237903 0.149279 0.204917 -0.00000 4.4836 0.8102 5.7235 7.3155 -156.0482 -165.3152 -179.2678 -0.2279 -13.7185 2.3161 10.8288 1.5619 -12.3907 -0.2279 -13.7185 2.3161 124.2364 -24.1233 29.1377 -10.9400 25.3931 7.8850 -10.0602 -20.4840 32.4557 2.3369 -7245.9895 -3510.0501 -1878.0904 235.3053 -172.0898 82.0108 45.3934 -24.1985 -1.2183 -1962.4479 -1709.2616 -945.5270 -0.3732 -34.7132 -4.5403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-14T00:00:00.000 0 Single Point pyrimisulfan CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.1698875 RMSD=6.405e-09 Dipole=1.1299668,-0.3669874,2.6214984 Quadrupole=8.4012992,1.4161618,-9.8174609,7.0293863,-4.7352048,5.1203016 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.5997800878 -0.3216860264 -2.1158752346 0 -1.0918376118 -2.9016759602 -1.9106394536 0 -2.6602330525 -2.3783310735 -3.3608569193 0 1.3155793758 3.326160568 -0.1686430571 0 -3.0989598139 -1.7247193954 0.72395494 0 -0.5294512019 -0.2077962486 -3.1000331368 0 -2.8061151052 0.4952481657 -2.1708792734 0 5.0435421604 1.3137281513 1.9622726053 0 2.6522743708 -2.385644496 0.4017873671 0 -0.9530911497 -0.2322823073 -0.5820792574 0 3.0085510546 1.6215367622 0.9031973831 0 1.7929299147 -0.2576949323 0.1195147629 0 -0.4182968711 1.816061536 0.6311351671 0 -1.3234442842 0.7710805533 0.3703123735 0 0.8688553152 1.9884292682 -0.1902559914 0 -2.5309660331 0.6764025037 1.0835998873 0 -0.7133742584 2.7433531137 1.6289294558 0 -2.7982254356 1.6291006809 2.0682462301 0 -3.5801425291 -0.3855525144 0.8100065797 0 -1.8995961521 2.6532031239 2.3469664982 0 1.9670503864 1.0497630741 0.3114157026 0 -2.1703757049 -2.1030244192 -2.134516905 0 3.9696042837 0.800912719 1.3541092717 0 2.7614348384 -1.0672826913 0.5696250277 0 3.8979396448 -0.5803839924 1.2126377985 0 -2.3942998758 -2.1734205591 1.8705659195 0 5.133942411 2.743358939 2.100528276 0 1.4940555233 -2.8935244592 -0.2926378741 0 0.6552122291 1.7121129996 -1.2287405908 0 -0.0215064577 3.5564727837 1.8036798164 0 0.0502064258 -0.4559570966 -0.5741023107 0 -3.7249808605 1.5595946121 2.6279692976 0 -4.0594791068 -0.1899036031 -0.1510776576 0 -4.3487703563 -0.3252615256 1.5921729782 0 -2.1264385038 3.3820934578 3.1163833806 0 -2.9136471237 -2.2493903482 -1.3517213345 0 2.1635209145 3.3238425275 0.3020940776 0 4.6774640265 -1.2353902469 1.5709654667 0 -2.1692008106 -3.2280084634 1.7087860863 0 -1.4579808147 -1.6197931956 2.0094425306 0 -3.003951753 -2.070751214 2.7784731874 0 4.2984418046 3.129439322 2.6872218209 0 5.1464173336 3.2264753949 1.1217754559 0 6.0741179131 2.9157899162 2.6197150899 0 0.5798636972 -2.6594844846 0.2543588213 0 1.641081382 -3.9699577279 -0.3359104765 0 1.431605734 -2.4804374918 -1.2998996569