Gaussian 16 GINC-BELVIS14 APULGAR Optimization Dicloromezotiaz CONF1 gas EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 115 115 720 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C19H12Cl3N3O2S)] C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 440.64619999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8899,2.2489,2.2515;5.7934,-2.2753,-.4934;-4.7147,1.28,3.0598;-2.5317,.0033,1.5151;.7818,-2.2469,-.0268;1.0612,2.3363,-1.0158;-.9667,-1.1191,-.9235;-.7618,1.0801,-1.6217;-4.9537,-.8265,1.486;-1.4505,-.0866,-1.6516;1.1546,.015,-.5592;-1.8729,-2.0655,-.2703;-2.6164,-.1652,-2.452;.4042,-1.186,-.4776;.604,1.2165,-1.0002;-1.2345,2.2062,-2.1978;2.5469,.0087,-.0757;-3.0916,1.0004,-3.0099;-2.9177,-1.3585,.5244;-2.4219,2.2123,-2.8585;-3.2747,-1.4614,-2.825;3.4202,-1.0079,-.4612;3.0154,1.0147,.7681;-4.2399,-1.638,.655;4.3274,.9917,1.204;4.7246,-1.0052,-.0042;5.2054,-.0112,.8314;-4.1893,.0682,1.9899;-1.2334,-2.672,.3704;-2.3382,-2.7622,-.9644;-.5929,3.0668,-2.0887;-3.9872,.9578,-3.6166;-2.7933,3.1255,-3.2973;-3.9534,-1.831,-2.0579;-2.5416,-2.2363,-3.0449;-3.8647,-1.3169,-3.7282;3.0883,-1.7979,-1.1175;2.3637,1.8126,1.0894;-4.7473,-2.4524,.1558;6.2278,-.0185,1.1798; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524731/Gau-1858114.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524731/" chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/gas/CONF1/opt- #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 Dicloromezotiaz CONF1 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7305 1.7305 1.6999 1.7278 1.7255 1.213 1.2097 1.3529 1.4641 1.4431 1.3552 1.5067 1.3503 1.3633 1.2801 1.4163 1.4185 1.3932 1.4739 1.491 1.0896 1.088 1.3768 1.5009 1.3589 1.0789 1.3946 1.3941 1.3929 1.0826 1.3577 1.0791 1.0889 1.0892 1.0884 1.3821 1.0793 1.3827 1.0791 1.0816 1.3841 1.3847 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.4385 120.8013 122.7779 114.8439 123.2091 122.0464 114.7 110.0796 117.6093 123.7882 118.5954 122.6373 118.5047 118.7367 111.414 105.0066 113.2025 111.2093 110.1161 105.646 117.7827 123.3309 118.6184 116.8121 126.6724 116.4554 114.897 130.7755 114.2502 121.1387 114.4467 124.4136 120.2681 120.8595 118.8722 121.7755 118.6421 119.5286 121.5177 108.9473 129.5033 117.9708 120.1504 121.7822 113.0432 111.6756 109.2279 108.6786 106.9699 106.9632 119.8819 120.5977 119.5201 119.8461 120.7189 119.4346 116.4845 118.9427 124.5713 119.1569 118.8956 121.947 119.205 118.8798 121.9146 117.5376 121.2313 121.2311 119.7978 124.1556 116.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 -178.7102 -0.5763 -179.0053 0.636 145.055 -35.9386 -19.8825 159.1239 -50.125 -170.6195 74.6283 115.9427 -4.5519 -119.3041 -168.2519 14.3746 25.9879 -151.3856 9.6436 -169.4159 -172.9122 8.0284 -177.5368 5.3116 4.8475 -172.304 -1.1521 179.1989 176.4943 -3.1547 -0.006 179.5533 179.1423 -0.4815 172.1454 -13.8935 -8.8575 165.1037 -174.9372 2.14 1.0055 178.0826 172.4917 -10.9208 -3.442 173.1455 47.7262 -132.4458 -136.1702 43.6578 -42.7524 139.5353 74.0252 -103.6872 -169.2173 13.0703 3.2473 -179.4334 -171.006 6.3133 83.9276 -38.9996 -157.1074 -102.1588 134.914 16.8062 -4.651 178.8588 174.9617 -1.5285 179.9292 0.1395 0.0978 -179.6919 -179.691 0.5232 0.1394 -179.6464 3.4522 179.8819 -173.844 2.5857 0.4657 -179.0659 178.4039 -1.1277 179.9977 -0.2673 -0.2103 179.5246 -179.9709 -0.2209 -0.1824 179.5676 179.8084 -0.1738 0.0578 -179.9244 179.9239 -0.094 0.188 -179.8298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 748 A 720 A 1169 748 3183.3792337870 40 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= 720 RedAO= T EigKep= 1.04D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 4.76D-07 NBFU= 716 Berny optimization. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00730 0.00960 0.01089 0.01141 0.01349 0.01535 0.01618 0.01699 0.01708 0.01810 0.01835 0.01868 0.02180 0.02195 0.02224 0.02246 0.02251 0.02275 0.02288 0.02296 0.02302 0.02303 0.02311 0.02328 0.02407 0.02436 0.02484 0.02528 0.02649 0.03304 0.04165 0.04876 0.06524 0.06987 0.07262 0.07553 0.10028 0.13401 0.15679 0.15893 0.15969 0.15987 0.16000 0.16003 0.16011 0.16014 0.16075 0.16208 0.20464 0.22068 0.22759 0.23037 0.23459 0.23513 0.23620 0.24012 0.24133 0.24576 0.24678 0.24802 0.24861 0.24979 0.24999 0.25002 0.25175 0.25379 0.25731 0.26875 0.29253 0.30138 0.31772 0.32030 0.32384 0.32457 0.32604 0.34430 0.34609 0.34919 0.34957 0.34977 0.35300 0.35590 0.35687 0.35718 0.35941 0.36042 0.36091 0.36118 0.36148 0.36264 0.37086 0.37900 0.39548 0.41725 0.43512 0.43612 0.44086 0.45075 0.47062 0.47817 0.47991 0.48405 0.48805 0.49697 0.50326 0.50892 0.51588 0.52703 0.54537 0.67692 0.72110 0.97476 0.99309 -9.45806432e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.32965 3.32974 3.26765 3.31140 3.31519 2.31191 2.30058 2.57811 2.80156 2.76354 2.58710 2.89679 2.56986 2.60329 2.43239 2.69000 2.69841 2.64997 2.80229 2.83007 2.06024 2.05435 2.61685 2.85143 2.58180 2.04199 2.65350 2.65234 2.64415 2.04895 2.57595 2.04295 2.06163 2.06268 2.06106 2.62080 2.03909 2.62294 2.03879 2.04475 2.62682 2.62827 2.04204 1.53528 2.11371 2.14481 1.98931 2.15437 2.12729 2.00003 1.92311 2.04519 2.16868 2.06915 2.13103 2.07348 2.07689 1.95721 1.81405 1.96375 1.94696 1.91866 1.85887 2.05717 2.14676 2.07491 2.03166 2.20410 2.04647 2.00112 2.28425 1.99655 2.11361 1.98429 2.18526 2.09873 2.11150 2.07294 2.12552 2.07061 2.08611 2.12879 1.90399 2.24992 2.06206 2.09456 2.12491 1.96624 1.93989 1.90688 1.89532 1.87447 1.87788 2.09006 2.10486 2.08819 2.08882 2.10566 2.08865 2.03753 2.07072 2.17488 2.07739 2.07033 2.13547 2.07814 2.07047 2.13457 2.04449 2.11955 2.11915 2.09736 2.16099 2.02481 -3.11882 -0.00793 -3.12497 0.00972 2.51747 -0.64404 -0.32445 2.79722 -0.90239 -3.00791 1.27132 1.96445 -0.14106 -2.14502 -2.97500 0.21055 0.44688 -2.65076 0.17789 -2.94496 -3.02566 0.13468 -3.11487 0.07477 0.08457 -3.00897 -0.01584 3.13237 3.06889 -0.06608 0.00157 3.13340 3.12614 -0.00827 3.01012 -0.23285 -0.15165 2.88857 -3.02437 0.06839 0.05215 -3.13829 3.00567 -0.19369 -0.07072 3.01311 0.70012 -2.44737 -2.50451 0.63119 -0.82776 2.35112 1.19895 -1.90535 -3.02625 0.15264 0.05711 -3.13151 -2.98740 0.10717 1.46017 -0.67153 -2.74120 -1.78377 2.36771 0.29804 -0.08203 3.12018 3.05214 -0.02883 3.13406 -0.02037 -0.00176 3.12699 -3.13927 -0.00890 -0.00349 3.12688 0.05909 3.13895 -3.03507 0.04479 0.00553 -3.12565 3.11365 -0.01753 -3.13463 0.00509 0.01967 -3.12379 -3.13493 0.00579 0.01777 -3.12469 3.13815 -0.00389 -0.00258 3.13857 3.13681 -0.00434 -0.00292 3.13912 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 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0.00001 -0.00001 0.00001 0.00009 0.00002 -0.00009 0.00009 -0.00004 -0.00007 -0.00002 -0.00002 0.00002 -0.00007 0.00009 -0.00003 -0.00006 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00006 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00008 -0.00001 0.00003 -0.00002 -0.00009 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00020 0.00003 -0.00019 0.00010 -0.00003 -0.00012 -0.00025 -0.00001 -0.00019 -0.00007 0.00020 0.00002 0.00014 0.00004 0.00025 -0.00018 0.00003 0.00001 0.00013 -0.00010 0.00002 -0.00022 -0.00003 -0.00012 0.00006 -0.00006 -0.00006 -0.00016 -0.00016 0.00004 0.00009 -0.00011 0.00012 0.00024 0.00015 0.00011 0.00002 -0.00003 -0.00027 0.00016 -0.00008 0.00039 0.00016 0.00020 -0.00002 0.00005 0.00008 0.00024 0.00026 0.00003 -0.00019 0.00018 -0.00004 0.00012 -0.00010 -0.00021 -0.00007 -0.00011 0.00002 0.00022 0.00020 0.00016 0.00012 0.00010 0.00006 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00006 0.00003 0.00009 0.00017 0.00019 0.00003 0.00005 -0.00018 -0.00024 0.00002 -0.00004 0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00006 -0.00007 0.00000 -0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00007 -0.00004 -0.00005 0.00008 -0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00002 -0.00005 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00002 0.00003 -0.00007 0.00003 0.00004 -0.00006 0.00002 0.00005 -0.00002 0.00006 -0.00005 0.00009 -0.00006 -0.00002 -0.00001 -0.00000 0.00000 -0.00005 -0.00001 0.00005 -0.00007 0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00007 -0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00010 -0.00005 -0.00005 0.00013 0.00014 0.00002 -0.00017 -0.00025 -0.00018 -0.00031 -0.00024 0.00010 -0.00004 -0.00003 0.00014 0.00000 0.00001 0.00005 0.00031 0.00001 0.00026 0.00027 0.00020 0.00007 0.00001 -0.00045 -0.00020 -0.00027 -0.00002 -0.00007 -0.00002 -0.00025 -0.00020 -0.00003 0.00007 -0.00005 0.00014 0.00006 -0.00004 0.00012 0.00002 0.00004 -0.00024 0.00029 0.00001 0.00049 0.00019 0.00024 -0.00006 0.00005 0.00010 0.00029 0.00034 -0.00041 -0.00042 -0.00028 -0.00029 -0.00028 -0.00029 -0.00020 -0.00011 -0.00011 -0.00001 0.00005 0.00005 0.00002 -0.00005 -0.00005 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00003 0.00003 -0.00008 -0.00002 -0.00005 -0.00004 -0.00001 0.00001 0.00014 0.00015 0.00005 0.00006 -0.00009 -0.00020 -0.00009 -0.00019 0.00011 0.00010 0.00005 0.00004 0.00011 0.00007 0.00009 0.00006 -0.00008 -0.00004 -0.00005 -0.00001 -0.00004 -0.00008 -0.00003 -0.00008 3.32958 3.32968 3.26766 3.31138 3.31515 2.31194 2.30062 2.57810 2.80154 2.76353 2.58712 2.89681 2.56987 2.60323 2.43242 2.68993 2.69837 2.64993 2.80237 2.83007 2.06023 2.05431 2.61686 2.85146 2.58179 2.04199 2.65350 2.65236 2.64410 2.04895 2.57593 2.04295 2.06162 2.06269 2.06103 2.62080 2.03907 2.62293 2.03877 2.04476 2.62680 2.62825 2.04204 1.53531 2.11370 2.14478 1.98936 2.15437 2.12726 2.00005 1.92313 2.04512 2.16871 2.06919 2.13097 2.07349 2.07694 1.95719 1.81412 1.96370 1.94705 1.91861 1.85885 2.05716 2.14676 2.07491 2.03161 2.20409 2.04652 2.00106 2.28426 1.99659 2.11360 1.98426 2.18530 2.09876 2.11146 2.07296 2.12552 2.07061 2.08611 2.12878 1.90397 2.24995 2.06208 2.09454 2.12491 1.96623 1.93988 1.90688 1.89533 1.87446 1.87790 2.09004 2.10489 2.08818 2.08880 2.10570 2.08863 2.03755 2.07079 2.17480 2.07738 2.07033 2.13548 2.07813 2.07047 2.13458 2.04449 2.11955 2.11914 2.09747 2.16094 2.02476 -3.11869 -0.00779 -3.12495 0.00955 2.51723 -0.64422 -0.32476 2.79698 -0.90229 -3.00795 1.27129 1.96460 -0.14106 -2.14501 -2.97494 0.21085 0.44689 -2.65050 0.17816 -2.94475 -3.02558 0.13469 -3.11532 0.07456 0.08430 -3.00900 -0.01592 3.13235 3.06864 -0.06627 0.00154 3.13347 3.12609 -0.00813 3.01017 -0.23290 -0.15153 2.88859 -3.02433 0.06815 0.05243 -3.13828 3.00616 -0.19349 -0.07048 3.01305 0.70017 -2.44727 -2.50422 0.63152 -0.82817 2.35070 1.19867 -1.90564 -3.02653 0.15235 0.05691 -3.13162 -2.98750 0.10716 1.46022 -0.67147 -2.74118 -1.78383 2.36766 0.29796 -0.08203 3.12017 3.05208 -0.02890 3.13403 -0.02034 -0.00184 3.12697 -3.13932 -0.00894 -0.00350 3.12689 0.05923 3.13910 -3.03502 0.04485 0.00544 -3.12585 3.11356 -0.01772 -3.13452 0.00519 0.01972 -3.12375 -3.13482 0.00586 0.01786 -3.12463 3.13806 -0.00394 -0.00263 3.13856 3.13677 -0.00442 -0.00296 3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001708 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.484304e-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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.762 1.762 1.7292 1.7523 1.7543 1.2234 1.2174 1.3643 1.4825 1.4624 1.369 1.5329 1.3599 1.3776 1.2872 1.4235 1.4279 1.4023 1.4829 1.4976 1.0902 1.0871 1.3848 1.5089 1.3662 1.0806 1.4042 1.4036 1.3992 1.0843 1.3631 1.0811 1.091 1.0915 1.0907 1.3869 1.079 1.388 1.0789 1.082 1.3901 1.3908 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 87.9652 121.1069 122.8886 113.979 123.4361 121.8849 114.5933 110.1859 117.1806 124.2562 118.5537 122.0988 118.8015 118.9968 112.1398 103.9376 112.5145 111.5526 109.9314 106.5052 117.8671 123.0001 118.8834 116.4054 126.2859 117.2541 114.6559 130.8779 114.3938 121.101 113.6917 125.2061 120.2483 120.9802 118.7706 121.7831 118.6372 119.5253 121.9705 109.0907 128.9109 118.1474 120.0095 121.7485 112.6574 111.1475 109.256 108.594 107.3993 107.5945 119.7515 120.5997 119.6447 119.6807 120.6456 119.6707 116.742 118.6438 124.6116 119.0254 118.6209 122.3537 119.0688 118.6292 122.3019 117.1405 121.4413 121.4182 120.1702 123.8156 116.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0518389439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 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2.303323 4.618615 1.758231 1.760878 0.000000 5.607483 2.841341 9.306881 6.338642 2.429462 4.732899 4.077876 4.923515 8.406645 4.925429 2.723426 4.937144 6.146666 2.755211 3.990531 6.122122 2.163003 7.147398 6.124187 7.164917 6.635626 1.079041 3.401900 7.430691 3.845560 2.137314 3.400283 8.031004 4.460473 5.447592 6.318487 8.101547 8.122539 7.096907 5.990207 7.507739 0.000000 2.841816 5.608622 7.683902 5.482607 4.624294 2.377497 4.990107 4.197294 8.025115 5.132299 2.738415 6.082153 6.482379 4.002539 2.737106 4.842095 2.162800 6.893445 6.387656 6.192465 7.689820 3.402141 1.078883 7.664895 2.138478 3.846658 3.400902 7.105725 5.996512 7.033072 4.406805 7.972802 6.848876 8.064803 7.647901 8.535323 4.308033 0.000000 11.131658 10.518848 4.769456 3.604317 5.552614 7.617852 4.135424 5.576895 2.120771 4.399237 6.451513 2.931372 4.024489 5.349518 6.587193 6.250285 7.737608 4.920174 2.168991 5.973419 3.432596 8.289983 8.642835 1.082034 9.880846 9.580737 10.338449 3.183291 3.584447 2.654858 7.221451 5.097448 6.797469 2.392790 3.866668 4.108209 7.863147 8.525023 0.000000 2.866633 2.867196 11.268539 8.790236 6.041276 6.134594 7.635792 7.671986 11.287364 8.253131 5.390718 8.541920 9.634148 6.204273 6.195329 8.555161 3.907843 10.342687 9.315679 9.874974 10.482664 3.413329 3.414368 10.669077 2.160323 2.160779 1.080602 10.513223 8.001898 9.319390 8.222817 11.401099 10.621944 10.907789 10.031825 11.364739 4.291323 4.292083 11.361147 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0707,2.5937,1.6458;-5.7034,-1.1971,-2.185;4.6986,3.5272,-.1281;2.4952,1.5418,-.6938;-.7438,-.8032,-2.0707;-1.0274,-.17,2.6016;1.0188,-1.297,-.7009;.8281,-1.1615,1.6201;4.9727,1.1744,-1.3583;1.5218,-1.6095,.5281;-1.1325,-.5508,.2506;1.9163,-.9958,-1.8418;2.6974,-2.3838,.7396;-.3675,-.8804,-.9092;-.5708,-.5404,1.5355;1.3096,-1.3017,2.8841;-2.5435,-.1281,.0794;3.1793,-2.4887,2.0336;2.9335,.0486,-1.4993;2.5067,-1.9167,3.1191;3.3583,-3.1893,-.3518;-3.365,-.77,-.8613;-3.0857,.9098,.8531;4.2711,.0596,-1.7616;-4.4107,1.2817,.6724;-4.6857,-.3723,-1.0066;-5.2394,.6564,-.2519;4.1819,2.0148,-.7881;1.2395,-.6539,-2.6252;2.4117,-1.8833,-2.2274;.6591,-.8936,3.6443;4.0794,-3.0676,2.2075;2.8822,-2.0011,4.1294;4.0285,-2.5897,-.9695;2.6156,-3.6592,-.9992;3.9536,-3.9846,.0983;-2.975,-1.5625,-1.4811;-2.4856,1.4146,1.5942;4.805,-.7348,-2.2663;-6.2699,.9561,-.3785; 0.2057504 0.0740873 0.0703759 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= 724 724 724 724 724 MxSgAt= 40 MxSgA2= 40. 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= 720 RedAO= T EigKep= 1.07D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 5.40D-07 NBFU= 716 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= 723 723 723 723 723 MxSgAt= 40 MxSgA2= 40. 1 3.36147819e+00 -1.96095517e+00 9.14330655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004773350 0.010315996 0.008754404 0.008967381 -0.010427056 -0.004100453 -0.005929725 0.011289940 0.010217215 0.014577698 0.007518590 0.003077051 0.006536184 -0.015019825 0.007010120 0.008216758 0.014309261 0.001059049 -0.000444116 -0.003307677 -0.002874358 0.001878967 0.002554356 0.001001919 -0.012738017 -0.003230966 0.000846287 -0.006037808 -0.003397958 -0.004345639 0.002998650 -0.000570839 0.001571718 -0.003556700 -0.008065331 0.002255857 -0.001572582 -0.002071981 -0.000511448 0.000665158 0.008106196 -0.003474061 -0.000994667 -0.006005083 0.001600628 0.000277854 0.008992066 -0.002330379 -0.000289045 -0.000027859 -0.000537020 -0.005134782 0.001510658 -0.003296125 0.001921184 -0.005566894 -0.003216837 -0.003235156 0.003278411 -0.002276410 -0.002433391 -0.003391245 -0.002130395 -0.001806817 -0.003993617 -0.003888256 -0.003826337 0.004135653 0.002168303 -0.002132636 -0.008773767 -0.006323625 -0.002381848 -0.004228047 -0.003489053 -0.003888390 0.004264194 0.001351995 0.005167155 -0.000141212 0.001752379 -0.000148487 0.001335784 0.001433268 0.001596487 0.000479148 0.000016437 0.000116291 0.000236912 -0.000164644 0.001458871 -0.000226358 0.000894804 -0.001008923 -0.000005912 -0.000740370 -0.000409226 0.001244399 -0.000528120 -0.000436962 -0.000401858 0.001160593 0.001548113 -0.000882601 0.000355565 -0.000928199 0.000619286 -0.001378994 -0.001008542 -0.000828872 0.000366274 -0.000703906 0.000797133 -0.000987657 -0.000188596 -0.000390284 -0.000478859 0.000534756 -0.000032744 0.000178837 0.015019825 0.004634153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2825.15019175382 -2825.15020810894 -0.000016355122 -2825.15020790424 0.000000204703 -2825.15020843659 -0.000000532347 -2825.15020848653 -0.000000049945 -2825.15020848943 -0.000000002900 -2825.15020849050 -0.000000001073 -2825.15020849076 -0.000000000252 -2825.15020849083 -0.000000000070 -2825.15020849047 0.000000000360 -2825.15020849079 -0.000000000325 -2825.15020849 11 2.817065494950e+03 -1.296099451859e+04 4.169818644114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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) PT147418.500S Thu Nov 2 13:45:51 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.383244 0.395038 0.546139 0.063189 -0.249787 -0.282948 0.190259 0.297925 0.043176 -0.485904 1.864244 -0.754726 0.413114 -1.508017 -0.622210 0.448531 0.775530 0.015190 0.544433 -0.523965 -0.874910 -1.328374 -1.621992 -0.288388 0.927338 1.047367 -0.918686 -0.516067 0.248550 0.181565 0.198236 0.140824 0.150455 0.162414 0.178481 0.155186 0.150032 0.159701 0.133945 0.161868 -0.00000 -101.59045 -101.54658 -101.54629 -88.92062 -19.11478 -19.10769 -14.43939 -14.40240 -14.35124 -10.32691 -10.31504 -10.30242 -10.29882 -10.26887 -10.25769 -10.25280 -10.24778 -10.24599 -10.24035 -10.23597 -10.23594 -10.23260 -10.21895 -10.20153 -10.19501 -10.18665 -10.17958 -10.17889 -9.50473 -9.46115 -9.46086 -8.00660 -7.26975 -7.25942 -7.25893 -7.22573 -7.22545 -7.21598 -7.21569 -7.21567 -7.21538 -5.96951 -5.96592 -5.96227 -1.09053 -1.06624 -1.03729 -1.01481 -0.97815 -0.90154 -0.89424 -0.88908 -0.86470 -0.85646 -0.83739 -0.83080 -0.80073 -0.78705 -0.76225 -0.74949 -0.73124 -0.72914 -0.69998 -0.68242 -0.65813 -0.62584 -0.62222 -0.60268 -0.59561 -0.58125 -0.57254 -0.56667 -0.54039 -0.53009 -0.52314 -0.51558 -0.50246 -0.49056 -0.49025 -0.48132 -0.47350 -0.46849 -0.46655 -0.46043 -0.45763 -0.45291 -0.45075 -0.43924 -0.43689 -0.43215 -0.42295 -0.41869 -0.41355 -0.40929 -0.40261 -0.39124 -0.37992 -0.37040 -0.36909 -0.36325 -0.35489 -0.34982 -0.33983 -0.31979 -0.31912 -0.31776 -0.31484 -0.30712 -0.30378 -0.28901 -0.28079 -0.27059 -0.26929 -0.24114 -0.22199 -0.10864 -0.07423 -0.06677 -0.03365 -0.02748 -0.02585 -0.02391 -0.01643 -0.01443 -0.01120 -0.00118 0.00200 0.00506 0.00675 0.01074 0.01975 0.02255 0.02914 0.03097 0.03126 0.03316 0.03976 0.04069 0.04698 0.04888 0.05060 0.05561 0.05965 0.06067 0.06794 0.06804 0.07090 0.07270 0.07807 0.08084 0.08476 0.08644 0.08799 0.08889 0.09573 0.09918 0.10148 0.10226 0.10669 0.11126 0.11227 0.11410 0.11589 0.11925 0.12146 0.12228 0.12512 0.12667 0.13093 0.13137 0.13319 0.13723 0.14055 0.14284 0.14520 0.14626 0.14786 0.15022 0.15133 0.15568 0.15873 0.15972 0.16204 0.16362 0.17061 0.17098 0.17197 0.17584 0.17673 0.18153 0.18324 0.18584 0.18659 0.18910 0.19010 0.19291 0.19481 0.19555 0.20153 0.20370 0.20804 0.20865 0.21086 0.21177 0.21453 0.21713 0.22117 0.22208 0.22545 0.22767 0.23112 0.23254 0.23371 0.23621 0.24227 0.24325 0.24681 0.25009 0.25168 0.25570 0.25755 0.26112 0.26617 0.26734 0.27016 0.27397 0.27505 0.27606 0.27970 0.28351 0.28576 0.28963 0.29436 0.29736 0.29815 0.30375 0.30548 0.30596 0.31204 0.31355 0.31742 0.31991 0.32354 0.32662 0.33112 0.33368 0.33583 0.33692 0.33941 0.34384 0.34744 0.35385 0.35418 0.36277 0.36351 0.36886 0.37246 0.37592 0.37787 0.37947 0.38372 0.39519 0.39825 0.40247 0.40491 0.41111 0.42277 0.42379 0.43441 0.44110 0.44517 0.44810 0.45501 0.45640 0.46280 0.46905 0.47001 0.47206 0.47343 0.47935 0.48450 0.48818 0.49554 0.49982 0.50183 0.51270 0.52028 0.52409 0.52796 0.53222 0.54765 0.55013 0.55555 0.56100 0.56284 0.56588 0.56765 0.56968 0.57518 0.58701 0.59227 0.59753 0.60557 0.60794 0.60999 0.61522 0.61921 0.62635 0.62929 0.63485 0.64266 0.64714 0.65100 0.65343 0.65719 0.66290 0.66620 0.66958 0.67450 0.67541 0.67912 0.68705 0.69337 0.69581 0.70514 0.71208 0.71441 0.71960 0.72185 0.72677 0.72738 0.73199 0.74333 0.74527 0.74912 0.75045 0.75811 0.76135 0.76549 0.77338 0.78963 0.79255 0.79666 0.79922 0.80243 0.81117 0.82170 0.82679 0.82858 0.84010 0.84392 0.84816 0.85104 0.85483 0.86044 0.86241 0.86832 0.87044 0.87559 0.87877 0.88191 0.88514 0.88746 0.89239 0.89507 0.89943 0.90833 0.91252 0.91713 0.92025 0.92374 0.92803 0.93516 0.94211 0.94591 0.95470 0.95786 0.96161 0.96528 0.96654 0.97059 0.97371 0.97548 0.98383 0.98805 0.99663 1.00589 1.01404 1.02095 1.02399 1.03138 1.03305 1.04919 1.05198 1.05881 1.06646 1.07688 1.08144 1.08462 1.09094 1.11000 1.12050 1.12961 1.13919 1.14850 1.15029 1.16362 1.17943 1.19250 1.19887 1.20760 1.21318 1.22097 1.23014 1.23100 1.24329 1.24920 1.25427 1.25968 1.26685 1.27255 1.28272 1.28907 1.29541 1.29982 1.31233 1.32588 1.32909 1.33997 1.35055 1.35557 1.36583 1.37177 1.38703 1.40900 1.41383 1.43007 1.43599 1.45419 1.46130 1.46589 1.46940 1.47930 1.49184 1.50413 1.50872 1.51142 1.52310 1.53207 1.53680 1.54112 1.54834 1.56645 1.57249 1.57616 1.59272 1.59919 1.60544 1.61656 1.61881 1.62619 1.63497 1.64360 1.64828 1.65300 1.65989 1.66977 1.69247 1.69591 1.70510 1.70623 1.71499 1.71715 1.72641 1.74182 1.74851 1.75564 1.76965 1.77940 1.78550 1.79772 1.80906 1.82195 1.82874 1.83665 1.84902 1.86154 1.86675 1.88013 1.88914 1.89143 1.89769 1.90345 1.91873 1.92246 1.92423 1.93610 1.93794 1.94770 1.95840 1.96356 1.97740 1.98524 1.99875 2.00547 2.01795 2.02547 2.02958 2.03539 2.04804 2.05359 2.06177 2.07429 2.08419 2.09469 2.10496 2.12025 2.13236 2.14999 2.15365 2.16972 2.19024 2.19683 2.21218 2.22004 2.22425 2.24725 2.25491 2.27174 2.28117 2.28277 2.28858 2.31281 2.31671 2.32207 2.32793 2.35196 2.36095 2.37596 2.38517 2.39291 2.40664 2.42811 2.43106 2.43756 2.44758 2.45062 2.46362 2.47623 2.49004 2.51580 2.52223 2.52836 2.54671 2.55910 2.56695 2.57047 2.58239 2.58891 2.59959 2.61189 2.61909 2.63681 2.66084 2.67010 2.67602 2.68725 2.69705 2.70372 2.71327 2.71819 2.73636 2.73851 2.74548 2.75745 2.76128 2.76910 2.77830 2.78438 2.79589 2.80204 2.80828 2.81048 2.82610 2.82923 2.83355 2.84798 2.85309 2.86095 2.86698 2.89032 2.89486 2.90031 2.91841 2.92032 2.92915 2.94005 2.94379 2.95570 2.96648 2.97858 2.98571 3.00767 3.02178 3.02938 3.04778 3.09397 3.10771 3.14953 3.15572 3.18248 3.18440 3.20405 3.21967 3.23269 3.24898 3.26978 3.27282 3.30299 3.31334 3.36324 3.37089 3.38057 3.38925 3.39827 3.40423 3.42734 3.49885 3.51329 3.52522 3.54411 3.60265 3.61683 3.62147 3.64293 3.64796 3.67006 3.70944 3.73617 3.75136 3.77473 3.79911 3.80924 3.83494 3.85943 3.88958 3.91751 3.93507 3.99993 4.00220 4.01519 4.09192 4.13237 4.14319 4.21531 4.24577 4.27378 4.38523 4.40311 4.41833 4.83533 4.83967 4.84779 4.92641 5.06939 5.08825 5.14102 5.23850 5.30014 5.33129 5.80065 5.82714 7.99878 9.76048 9.78274 9.80764 17.29170 17.47336 17.49666 23.53580 23.65548 23.65842 23.71240 23.79236 23.86088 23.87599 23.88032 23.89594 23.93522 23.95173 23.96171 24.04106 24.06147 24.07257 24.07513 24.09624 24.12873 24.15640 25.81296 25.84173 25.85060 25.96552 26.11250 26.19652 26.53278 26.62034 26.63018 35.51811 35.57385 35.60503 50.05246 50.06476 189.17821 215.75160 215.77215 215.80236 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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.394449 0.409611 0.562942 0.123205 -0.250489 -0.276113 0.220149 0.313195 0.053099 -0.568789 1.649546 -0.734744 0.499773 -1.425512 -0.573114 0.438256 0.640658 -0.121588 0.544192 -0.505079 -0.838054 -1.374611 -1.421102 -0.314350 0.947039 1.044214 -0.904960 -0.574159 0.252866 0.177724 0.199859 0.143064 0.152347 0.158915 0.177671 0.156297 0.158605 0.165256 0.135515 0.164213 -0.00000 3.42106702e+00 -2.12296957e+00 8.35186546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6955 -5.3961 2.1228 10.4516 -206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337 -14.2716 12.1824 2.0893 -19.8724 7.4689 -4.8337 19.7818 -11.1476 35.4903 60.0413 -77.6858 33.1330 72.3975 -21.6454 8.5485 9.8555 -15188.1061 -3520.0817 -2705.2722 -386.7268 184.3684 7.0054 43.9821 114.7785 -40.5170 -2920.2374 -2884.8225 -1037.9680 -18.5387 67.1168 -85.9144 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2825.1502085 7.823E-9 1.5E-5 -11.1851225,0.1188029,11.0663196,-0.1275415,15.3838892,-0.2904459 C01 [X(C19H12Cl3N3O2S1)] -3.3784957 0.0470879 -2.3434559 -0.000007178 -0.000009507 -0.000004170 -0.000008699 0.000009469 0.000000192 -0.000007221 -0.000004682 -0.000003840 -0.000027225 -0.000005099 -0.000010169 -0.000002002 -0.000014451 0.000012731 0.000008621 0.000029511 -0.000016462 -0.000013681 0.000007962 0.000011036 0.000009886 0.000015111 0.000017951 0.000020922 -0.000009423 -0.000017584 -0.000026178 -0.000033483 -0.000027886 -0.000009966 0.000012086 0.000022314 0.000014781 -0.000000913 0.000018486 0.000023999 0.000008356 0.000028158 0.000017551 0.000040594 -0.000047317 -0.000016747 -0.000064006 0.000011209 -0.000015275 0.000011736 -0.000008969 0.000012436 -0.000022983 -0.000009801 0.000010755 0.000020048 -0.000007788 -0.000023004 -0.000009356 -0.000012407 -0.000001003 -0.000022817 0.000000547 -0.000009171 -0.000003994 -0.000013723 -0.000004116 -0.000015749 -0.000002654 -0.000003504 0.000026199 0.000012104 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Gaussian 16 GINC-BELVIS14 APULGAR Optimization Dicloromezotiaz CONF1 gas EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] 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 0 440.64619999999974 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Optimization Dicloromezotiaz CONF1 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/gas/CONF1/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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.762 1.762 1.7292 1.7523 1.7543 1.2234 1.2174 1.3643 1.4825 1.4624 1.369 1.5329 1.3599 1.3776 1.2872 1.4235 1.4279 1.4023 1.4829 1.4976 1.0902 1.0871 1.3848 1.5089 1.3662 1.0806 1.4042 1.4036 1.3992 1.0843 1.3631 1.0811 1.091 1.0915 1.0907 1.3869 1.079 1.388 1.0789 1.082 1.3901 1.3908 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 87.9652 121.1069 122.8886 113.979 123.4361 121.8849 114.5933 110.1859 117.1806 124.2562 118.5537 122.0988 118.8015 118.9968 112.1398 103.9376 112.5145 111.5526 109.9314 106.5052 117.8671 123.0001 118.8834 116.4054 126.2859 117.2541 114.6559 130.8779 114.3938 121.101 113.6917 125.2061 120.2483 120.9802 118.7706 121.7831 118.6372 119.5253 121.9705 109.0907 128.9109 118.1474 120.0095 121.7485 112.6574 111.1475 109.256 108.594 107.3993 107.5945 119.7515 120.5997 119.6447 119.6807 120.6456 119.6707 116.742 118.6438 124.6116 119.0254 118.6209 122.3537 119.0688 118.6292 122.3019 117.1405 121.4413 121.4182 120.1702 123.8156 116.0129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 -178.6951 -0.4543 -179.0474 0.5569 144.2407 -36.9006 -18.5897 160.269 -51.7031 -172.3404 72.8414 112.555 -8.0823 -122.9005 -170.4547 12.0634 25.6043 -151.8775 10.1924 -168.7336 -173.3574 7.7165 -178.4689 4.2839 4.8457 -172.4015 -0.9078 179.4717 175.8347 -3.7858 0.0898 179.5303 179.1144 -0.4739 172.4669 -13.3414 -8.6889 165.5027 -173.2834 3.9183 2.9877 -179.8106 172.2119 -11.0975 -4.0521 172.6385 40.1137 -140.2242 -143.4978 36.1643 -47.4273 134.7094 68.695 -109.1684 -173.3911 8.7455 3.2722 -179.4223 -171.1653 6.1403 83.6617 -38.4756 -157.0592 -102.2028 135.66 17.0763 -4.7 178.7733 174.8747 -1.652 179.5684 -1.1671 -0.1011 179.1634 -179.8669 -0.5097 -0.1999 179.1573 3.3856 179.8486 -173.8966 2.5664 0.317 -179.0864 178.399 -1.0044 -179.6012 0.2917 1.1272 -178.9799 -179.6182 0.3317 1.0182 -179.0318 179.8025 -0.223 -0.1477 179.8268 179.726 -0.2485 -0.1674 179.8581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00337 0.00440 0.00546 0.00622 0.00894 0.00935 0.01163 0.01264 0.01426 0.01511 0.01641 0.01673 0.01767 0.01779 0.01922 0.02201 0.02272 0.02291 0.02316 0.02377 0.02409 0.02535 0.02689 0.02939 0.02949 0.02955 0.03105 0.03805 0.04181 0.04258 0.04657 0.05117 0.05352 0.05860 0.05923 0.07286 0.08415 0.08973 0.11044 0.11230 0.11285 0.12004 0.12068 0.12088 0.12437 0.12505 0.12535 0.14061 0.14564 0.15099 0.15591 0.15627 0.15796 0.16032 0.17184 0.17527 0.18283 0.18934 0.19427 0.19560 0.19700 0.19949 0.20391 0.20683 0.20819 0.21446 0.22310 0.23242 0.24752 0.25020 0.25504 0.26676 0.27386 0.28095 0.28222 0.28784 0.29673 0.31084 0.32015 0.32882 0.33311 0.33689 0.33807 0.33899 0.34578 0.35447 0.35728 0.35876 0.36320 0.36464 0.36575 0.36741 0.36962 0.37508 0.38145 0.40948 0.41965 0.42317 0.43799 0.44280 0.45653 0.46112 0.46518 0.47660 0.48751 0.49078 0.50636 0.52333 0.55130 0.57621 0.69581 0.77122 0.79041 Angle between quadratic step and forces= 68.84 degrees. 1 2 0.00041751 0.00000009 0.00000005 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.32965 3.32974 3.26765 3.31140 3.31519 2.31191 2.30058 2.57811 2.80156 2.76354 2.58710 2.89679 2.56986 2.60329 2.43239 2.69000 2.69841 2.64997 2.80229 2.83007 2.06024 2.05435 2.61685 2.85143 2.58180 2.04199 2.65350 2.65234 2.64415 2.04895 2.57595 2.04295 2.06163 2.06268 2.06106 2.62080 2.03909 2.62294 2.03879 2.04475 2.62682 2.62827 2.04204 1.53528 2.11371 2.14481 1.98931 2.15437 2.12729 2.00003 1.92311 2.04519 2.16868 2.06915 2.13103 2.07348 2.07689 1.95721 1.81405 1.96375 1.94696 1.91866 1.85887 2.05717 2.14676 2.07491 2.03166 2.20410 2.04647 2.00112 2.28425 1.99655 2.11361 1.98429 2.18526 2.09873 2.11150 2.07294 2.12552 2.07061 2.08611 2.12879 1.90399 2.24992 2.06206 2.09456 2.12491 1.96624 1.93989 1.90688 1.89532 1.87447 1.87788 2.09006 2.10486 2.08819 2.08882 2.10566 2.08865 2.03753 2.07072 2.17488 2.07739 2.07033 2.13547 2.07814 2.07047 2.13457 2.04449 2.11955 2.11915 2.09736 2.16099 2.02481 -3.11882 -0.00793 -3.12497 0.00972 2.51747 -0.64404 -0.32445 2.79722 -0.90239 -3.00791 1.27132 1.96445 -0.14106 -2.14502 -2.97500 0.21055 0.44688 -2.65076 0.17789 -2.94496 -3.02566 0.13468 -3.11487 0.07477 0.08457 -3.00897 -0.01584 3.13237 3.06889 -0.06608 0.00157 3.13340 3.12614 -0.00827 3.01012 -0.23285 -0.15165 2.88857 -3.02437 0.06839 0.05215 -3.13829 3.00567 -0.19369 -0.07072 3.01311 0.70012 -2.44737 -2.50451 0.63119 -0.82776 2.35112 1.19895 -1.90535 -3.02625 0.15264 0.05711 -3.13151 -2.98740 0.10717 1.46017 -0.67153 -2.74120 -1.78377 2.36771 0.29804 -0.08203 3.12018 3.05214 -0.02883 3.13406 -0.02037 -0.00176 3.12699 -3.13927 -0.00890 -0.00349 3.12688 0.05909 3.13895 -3.03507 0.04479 0.00553 -3.12565 3.11365 -0.01753 -3.13463 0.00509 0.01967 -3.12379 -3.13493 0.00579 0.01777 -3.12469 3.13815 -0.00389 -0.00258 3.13857 3.13681 -0.00434 -0.00292 3.13912 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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9.874974 10.482664 3.413329 3.414368 10.669077 2.160323 2.160779 1.080602 10.513223 8.001898 9.319390 8.222817 11.401099 10.621944 10.907789 10.031825 11.364739 4.291323 4.292083 11.361147 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0707,2.5937,1.6458;-5.7034,-1.1971,-2.185;4.6986,3.5272,-.1281;2.4952,1.5418,-.6938;-.7438,-.8032,-2.0707;-1.0274,-.17,2.6016;1.0188,-1.297,-.7009;.8281,-1.1615,1.6201;4.9727,1.1744,-1.3583;1.5218,-1.6095,.5281;-1.1325,-.5508,.2506;1.9163,-.9958,-1.8418;2.6974,-2.3838,.7396;-.3675,-.8804,-.9092;-.5708,-.5404,1.5355;1.3096,-1.3017,2.8841;-2.5435,-.1281,.0794;3.1793,-2.4887,2.0336;2.9335,.0486,-1.4993;2.5067,-1.9167,3.1191;3.3583,-3.1893,-.3518;-3.365,-.77,-.8613;-3.0857,.9098,.8531;4.2711,.0596,-1.7616;-4.4107,1.2817,.6724;-4.6857,-.3723,-1.0066;-5.2394,.6564,-.2519;4.1819,2.0148,-.7881;1.2395,-.6539,-2.6252;2.4117,-1.8833,-2.2274;.6591,-.8936,3.6443;4.0794,-3.0676,2.2075;2.8822,-2.0011,4.1294;4.0285,-2.5897,-.9695;2.6156,-3.6592,-.9992;3.9536,-3.9846,.0983;-2.975,-1.5625,-1.4811;-2.4856,1.4146,1.5942;4.805,-.7348,-2.2663;-6.2699,.9561,-.3785; 0.2057504 0.0740873 0.0703759 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= 720 RedAO= T EigKep= 1.07D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 5.40D-07 NBFU= 716 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= 723 723 723 723 723 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.15020849091 -2825.15020849 1 2.817065494734e+03 -1.296099452003e+04 4.169818645767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12348 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= 730000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.42% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.91D-14 1.00D-09 XBig12= 5.38D+02 1.22D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.91D-14 1.00D-09 XBig12= 1.61D+02 2.59D+00. 120 vectors produced by pass 2 Test12= 6.91D-14 1.00D-09 XBig12= 2.33D+00 1.46D-01. 120 vectors produced by pass 3 Test12= 6.91D-14 1.00D-09 XBig12= 1.84D-02 1.01D-02. 120 vectors produced by pass 4 Test12= 6.91D-14 1.00D-09 XBig12= 7.45D-05 8.30D-04. 120 vectors produced by pass 5 Test12= 6.91D-14 1.00D-09 XBig12= 1.62D-07 2.97D-05. 76 vectors produced by pass 6 Test12= 6.91D-14 1.00D-09 XBig12= 3.01D-10 1.38D-06. 5 vectors produced by pass 7 Test12= 6.91D-14 1.00D-09 XBig12= 5.00D-13 5.33D-08. 3 vectors produced by pass 8 Test12= 6.91D-14 1.00D-09 XBig12= 8.61D-16 2.52D-09. 1 vectors produced by pass 9 Test12= 6.91D-14 1.00D-09 XBig12= 6.93D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 805 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.419 -38.803 268.890 29.325 29.610 290.077 584.762 -66.517 423.084 51.622 81.866 542.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152553S Thu Nov 2 15:32:24 2023 -101.59045 -101.54658 -101.54629 -88.92062 -19.11478 -19.10769 -14.43939 -14.40240 -14.35124 -10.32691 -10.31504 -10.30242 -10.29882 -10.26887 -10.25769 -10.25280 -10.24778 -10.24599 -10.24035 -10.23597 -10.23594 -10.23260 -10.21895 -10.20153 -10.19501 -10.18665 -10.17958 -10.17889 -9.50473 -9.46115 -9.46086 -8.00660 -7.26975 -7.25942 -7.25893 -7.22573 -7.22545 -7.21598 -7.21569 -7.21567 -7.21538 -5.96951 -5.96592 -5.96227 -1.09053 -1.06624 -1.03729 -1.01481 -0.97815 -0.90154 -0.89424 -0.88908 -0.86470 -0.85646 -0.83739 -0.83080 -0.80073 -0.78705 -0.76225 -0.74949 -0.73124 -0.72914 -0.69998 -0.68242 -0.65813 -0.62584 -0.62222 -0.60268 -0.59561 -0.58125 -0.57254 -0.56667 -0.54039 -0.53009 -0.52314 -0.51558 -0.50246 -0.49056 -0.49025 -0.48132 -0.47350 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0.20804 0.20865 0.21086 0.21177 0.21453 0.21713 0.22117 0.22208 0.22545 0.22767 0.23112 0.23254 0.23371 0.23621 0.24227 0.24325 0.24681 0.25009 0.25168 0.25570 0.25755 0.26112 0.26617 0.26734 0.27016 0.27397 0.27505 0.27606 0.27970 0.28351 0.28576 0.28963 0.29436 0.29736 0.29815 0.30375 0.30548 0.30596 0.31204 0.31355 0.31742 0.31991 0.32354 0.32662 0.33112 0.33368 0.33583 0.33692 0.33941 0.34384 0.34744 0.35385 0.35418 0.36277 0.36351 0.36886 0.37246 0.37592 0.37787 0.37947 0.38372 0.39519 0.39825 0.40247 0.40491 0.41111 0.42277 0.42379 0.43441 0.44110 0.44517 0.44810 0.45501 0.45640 0.46280 0.46905 0.47001 0.47206 0.47343 0.47935 0.48450 0.48818 0.49554 0.49982 0.50183 0.51270 0.52028 0.52409 0.52796 0.53222 0.54765 0.55013 0.55555 0.56100 0.56284 0.56588 0.56765 0.56968 0.57518 0.58701 0.59227 0.59753 0.60557 0.60794 0.60999 0.61522 0.61921 0.62635 0.62929 0.63485 0.64266 0.64714 0.65100 0.65343 0.65719 0.66290 0.66620 0.66958 0.67450 0.67541 0.67912 0.68705 0.69337 0.69581 0.70514 0.71208 0.71441 0.71960 0.72185 0.72677 0.72738 0.73199 0.74333 0.74527 0.74912 0.75045 0.75811 0.76135 0.76549 0.77338 0.78963 0.79255 0.79666 0.79922 0.80243 0.81117 0.82170 0.82679 0.82858 0.84010 0.84392 0.84816 0.85104 0.85483 0.86044 0.86241 0.86832 0.87044 0.87559 0.87877 0.88191 0.88514 0.88746 0.89239 0.89507 0.89943 0.90833 0.91252 0.91713 0.92025 0.92374 0.92803 0.93516 0.94211 0.94591 0.95470 0.95786 0.96161 0.96528 0.96654 0.97059 0.97371 0.97548 0.98383 0.98805 0.99663 1.00589 1.01404 1.02095 1.02399 1.03138 1.03305 1.04919 1.05198 1.05881 1.06646 1.07688 1.08144 1.08462 1.09094 1.11000 1.12050 1.12961 1.13919 1.14850 1.15029 1.16362 1.17943 1.19250 1.19887 1.20760 1.21318 1.22097 1.23014 1.23100 1.24329 1.24920 1.25427 1.25968 1.26685 1.27255 1.28272 1.28907 1.29541 1.29982 1.31233 1.32588 1.32909 1.33997 1.35055 1.35557 1.36583 1.37177 1.38703 1.40900 1.41383 1.43007 1.43599 1.45419 1.46130 1.46589 1.46940 1.47930 1.49184 1.50413 1.50872 1.51142 1.52310 1.53207 1.53680 1.54112 1.54834 1.56645 1.57249 1.57616 1.59272 1.59919 1.60544 1.61656 1.61881 1.62619 1.63497 1.64360 1.64828 1.65300 1.65989 1.66977 1.69247 1.69591 1.70510 1.70623 1.71499 1.71715 1.72641 1.74182 1.74851 1.75564 1.76965 1.77940 1.78550 1.79772 1.80906 1.82195 1.82874 1.83665 1.84902 1.86154 1.86675 1.88013 1.88914 1.89143 1.89769 1.90345 1.91873 1.92246 1.92423 1.93610 1.93794 1.94770 1.95840 1.96356 1.97740 1.98524 1.99875 2.00547 2.01795 2.02547 2.02958 2.03539 2.04804 2.05359 2.06177 2.07429 2.08419 2.09469 2.10496 2.12025 2.13236 2.14999 2.15365 2.16972 2.19024 2.19683 2.21218 2.22004 2.22425 2.24725 2.25491 2.27174 2.28117 2.28277 2.28858 2.31281 2.31671 2.32207 2.32793 2.35196 2.36095 2.37596 2.38517 2.39291 2.40664 2.42811 2.43106 2.43756 2.44758 2.45062 2.46362 2.47623 2.49004 2.51580 2.52223 2.52836 2.54671 2.55910 2.56695 2.57047 2.58239 2.58891 2.59959 2.61189 2.61909 2.63681 2.66084 2.67010 2.67602 2.68725 2.69705 2.70372 2.71327 2.71819 2.73636 2.73851 2.74548 2.75745 2.76128 2.76910 2.77830 2.78438 2.79589 2.80204 2.80828 2.81048 2.82610 2.82923 2.83355 2.84798 2.85309 2.86095 2.86698 2.89032 2.89486 2.90031 2.91841 2.92032 2.92915 2.94005 2.94379 2.95570 2.96648 2.97858 2.98571 3.00767 3.02178 3.02938 3.04778 3.09397 3.10771 3.14953 3.15572 3.18248 3.18440 3.20405 3.21967 3.23269 3.24898 3.26978 3.27282 3.30299 3.31334 3.36324 3.37089 3.38057 3.38925 3.39827 3.40423 3.42734 3.49885 3.51329 3.52522 3.54411 3.60265 3.61683 3.62147 3.64293 3.64796 3.67006 3.70944 3.73617 3.75136 3.77473 3.79911 3.80924 3.83494 3.85943 3.88958 3.91751 3.93507 3.99993 4.00220 4.01519 4.09192 4.13237 4.14319 4.21531 4.24577 4.27378 4.38523 4.40311 4.41833 4.83533 4.83967 4.84779 4.92641 5.06939 5.08825 5.14102 5.23850 5.30014 5.33129 5.80065 5.82714 7.99878 9.76048 9.78274 9.80764 17.29170 17.47336 17.49666 23.53580 23.65548 23.65842 23.71240 23.79236 23.86088 23.87599 23.88032 23.89594 23.93522 23.95173 23.96171 24.04106 24.06147 24.07257 24.07513 24.09624 24.12873 24.15640 25.81296 25.84173 25.85060 25.96552 26.11250 26.19652 26.53278 26.62034 26.63018 35.51811 35.57385 35.60503 50.05246 50.06476 189.17821 215.75160 215.77215 215.80236 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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.394449 0.409611 0.562942 0.123205 -0.250489 -0.276113 0.220149 0.313195 0.053100 -0.568789 1.649546 -0.734744 0.499774 -1.425512 -0.573114 0.438256 0.640658 -0.121588 0.544192 -0.505079 -0.838054 -1.374611 -1.421101 -0.314350 0.947039 1.044214 -0.904960 -0.574159 0.252866 0.177724 0.199859 0.143064 0.152347 0.158915 0.177671 0.156297 0.158605 0.165256 0.135515 0.164213 -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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C 0.394449 0.409611 0.562942 0.123205 -0.250489 -0.276113 0.220149 0.313195 0.053100 -0.568789 1.649546 -0.304154 0.499774 -1.425512 -0.573114 0.638116 0.640658 0.021476 0.544192 -0.352732 -0.345171 -1.216006 -1.255845 -0.178834 0.947039 1.044214 -0.740746 -0.574159 -0.00000 3.42106683e+00 -2.12296961e+00 8.35186349e-01 4.11418719e+02 -3.88025665e+01 2.68889779e+02 2.93250887e+01 2.96102122e+01 2.90076736e+02 -0.0021 -0.0015 -0.0010 0.3459 2.3670 3.0509 12.1798 18.1321 30.3975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1790 18.1318 30.3917 34.1776 50.3625 61.4445 66.8143 89.2464 122.1454 126.6862 150.8758 157.8025 170.9289 196.7101 208.6184 218.4635 239.6050 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oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/gas/CONF1/o #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 Dicloromezotiaz CONF1 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3149.0114090380 40 40 40 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 -0.0512380013 0.000000 5.426418 0.000000 9.972842 11.608209 0.000000 7.988925 8.771632 3.019402 0.000000 6.638899 4.976550 7.221175 4.229167 0.000000 4.990093 6.769894 7.342159 5.118380 4.723554 0.000000 7.597879 6.884758 6.094428 3.199782 2.286189 4.045200 0.000000 6.992736 7.559070 6.326185 3.929448 4.027516 2.321415 2.332780 0.000000 10.578808 10.967568 2.669108 2.591358 6.090750 7.313688 4.708935 5.612992 0.000000 7.897945 7.728776 6.075186 3.517216 3.540716 3.587385 1.364276 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0707,2.5937,1.6458;-5.7034,-1.1971,-2.185;4.6986,3.5272,-.1281;2.4952,1.5418,-.6938;-.7438,-.8032,-2.0707;-1.0274,-.17,2.6016;1.0188,-1.297,-.7009;.8281,-1.1615,1.6201;4.9727,1.1744,-1.3583;1.5218,-1.6095,.5281;-1.1325,-.5508,.2506;1.9163,-.9958,-1.8418;2.6974,-2.3838,.7396;-.3675,-.8804,-.9092;-.5708,-.5404,1.5355;1.3096,-1.3017,2.8841;-2.5435,-.1281,.0794;3.1793,-2.4887,2.0336;2.9335,.0486,-1.4993;2.5067,-1.9167,3.1191;3.3583,-3.1893,-.3518;-3.365,-.77,-.8613;-3.0857,.9098,.8531;4.2711,.0596,-1.7616;-4.4107,1.2817,.6724;-4.6857,-.3723,-1.0066;-5.2394,.6564,-.2519;4.1819,2.0148,-.7881;1.2395,-.6539,-2.6252;2.4117,-1.8833,-2.2274;.6591,-.8936,3.6443;4.0794,-3.0676,2.2075;2.8822,-2.0011,4.1294;4.0285,-2.5897,-.9695;2.6156,-3.6592,-.9992;3.9536,-3.9846,.0983;-2.975,-1.5625,-1.4811;-2.4856,1.4146,1.5942;4.805,-.7348,-2.2663;-6.2699,.9561,-.3785; 0.2057504 0.0740873 0.0703759 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= 720 RedAO= T EigKep= 1.07D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 5.40D-07 NBFU= 716 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= 723 723 723 723 723 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.15020849078 -2825.15020849116 -0.000000000373 -2825.15020849069 0.000000000467 -2825.15020849 3 2.817065494834e+03 -1.296099451918e+04 4.169818644816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.74851 1.75564 1.76965 1.77940 1.78550 1.79772 1.80906 1.82195 1.82874 1.83665 1.84902 1.86154 1.86675 1.88013 1.88914 1.89143 1.89769 1.90345 1.91873 1.92246 1.92423 1.93610 1.93794 1.94770 1.95840 1.96356 1.97740 1.98524 1.99875 2.00547 2.01795 2.02547 2.02958 2.03539 2.04804 2.05359 2.06177 2.07429 2.08419 2.09469 2.10496 2.12025 2.13236 2.14999 2.15365 2.16972 2.19024 2.19683 2.21218 2.22004 2.22425 2.24725 2.25491 2.27174 2.28117 2.28277 2.28858 2.31281 2.31671 2.32207 2.32793 2.35196 2.36095 2.37596 2.38517 2.39291 2.40664 2.42811 2.43106 2.43756 2.44758 2.45062 2.46362 2.47623 2.49004 2.51580 2.52223 2.52836 2.54671 2.55910 2.56695 2.57047 2.58239 2.58891 2.59959 2.61189 2.61909 2.63681 2.66084 2.67010 2.67602 2.68725 2.69705 2.70372 2.71327 2.71819 2.73636 2.73851 2.74548 2.75745 2.76128 2.76910 2.77830 2.78438 2.79589 2.80204 2.80828 2.81048 2.82610 2.82923 2.83355 2.84798 2.85309 2.86095 2.86698 2.89032 2.89486 2.90031 2.91841 2.92032 2.92915 2.94005 2.94379 2.95570 2.96648 2.97858 2.98571 3.00767 3.02178 3.02938 3.04778 3.09397 3.10771 3.14953 3.15572 3.18248 3.18440 3.20405 3.21967 3.23269 3.24898 3.26978 3.27282 3.30299 3.31334 3.36324 3.37089 3.38057 3.38925 3.39827 3.40423 3.42734 3.49885 3.51329 3.52522 3.54411 3.60265 3.61683 3.62147 3.64293 3.64796 3.67006 3.70944 3.73617 3.75136 3.77473 3.79911 3.80924 3.83494 3.85943 3.88958 3.91751 3.93507 3.99993 4.00220 4.01519 4.09192 4.13237 4.14319 4.21531 4.24577 4.27378 4.38523 4.40311 4.41833 4.83533 4.83967 4.84779 4.92641 5.06939 5.08825 5.14102 5.23850 5.30014 5.33129 5.80065 5.82714 7.99878 9.76048 9.78274 9.80764 17.29170 17.47336 17.49666 23.53580 23.65548 23.65842 23.71240 23.79236 23.86088 23.87599 23.88032 23.89594 23.93522 23.95173 23.96171 24.04106 24.06147 24.07257 24.07513 24.09624 24.12873 24.15640 25.81296 25.84173 25.85060 25.96552 26.11250 26.19652 26.53278 26.62034 26.63018 35.51811 35.57385 35.60503 50.05246 50.06476 189.17821 215.75160 215.77215 215.80236 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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.394449 0.409611 0.562942 0.123205 -0.250489 -0.276113 0.220149 0.313195 0.053100 -0.568789 1.649546 -0.734744 0.499774 -1.425512 -0.573114 0.438256 0.640658 -0.121588 0.544192 -0.505079 -0.838054 -1.374611 -1.421102 -0.314350 0.947039 1.044215 -0.904960 -0.574159 0.252866 0.177724 0.199859 0.143064 0.152347 0.158915 0.177671 0.156297 0.158605 0.165256 0.135515 0.164213 -0.00000 8.6955 -5.3961 2.1228 10.4516 -206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337 -14.2716 12.1824 2.0893 -19.8724 7.4689 -4.8337 19.7818 -11.1476 35.4903 60.0413 -77.6858 33.1330 72.3975 -21.6454 8.5485 9.8555 -15188.1061 -3520.0818 -2705.2722 -386.7268 184.3684 7.0054 43.9821 114.7785 -40.5169 -2920.2374 -2884.8225 -1037.9681 -18.5387 67.1168 -85.9144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Dicloromezotiaz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1502085 RMSD=5.569e-10 Dipole=-3.3784957,0.0470879,-2.3434559 Quadrupole=-11.1851228,0.1188038,11.066319,-0.1275403,15.3838889,-0.2904448 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.0498598605 2.4364635646 1.999134123 0 5.7305849141 -2.4656560846 -0.2261396247 0 -4.7433117688 1.0793724345 3.3066748007 0 -2.5077907011 -0.1330441174 1.6790146122 0 0.7653760006 -2.2296012192 0.0126762842 0 1.0611620042 2.3748988876 -0.9987855676 0 -0.9811923471 -1.1165993133 -0.9555102356 0 -0.7812457374 1.1090738025 -1.6250349594 0 -4.9817721434 -0.8870511429 1.5176936747 0 -1.4723600381 -0.0713492235 -1.6817713371 0 1.1611910515 0.0369643911 -0.5436388957 0 -1.8896247552 -2.084910402 -0.2959741577 0 -2.6329181103 -0.1415076122 -2.5030470378 0 0.3963707921 -1.1664495647 -0.4671976525 0 0.6059462659 1.2458512333 -0.9872110809 0 -1.2538235285 2.2465600297 -2.2013594232 0 2.5636061786 0.0239940795 -0.0618846847 0 -3.1063380793 1.0362472072 -3.0565562046 0 -2.9235361113 -1.4046719838 0.5473169838 0 -2.4386137617 2.2533655624 -2.8816636212 0 -3.2848407564 -1.4446827351 -2.8949015849 0 3.3916510471 -1.0791609094 -0.3247419313 0 3.0911502179 1.1089168176 0.6554869371 0 -4.2624354153 -1.6490055441 0.6233972063 0 4.4083750708 1.0694146595 1.0912655753 0 4.7042801039 -1.0765607366 0.1229138082 0 5.2434561277 -0.0126646755 0.8383108737 0 -4.2031201515 -0.0609307938 2.1243376175 0 -1.2229612673 -2.7014079236 0.3074254876 0 -2.3711422398 -2.7535251449 -1.0051359266 0 -0.6068466023 3.1017779275 -2.0684613387 0 -3.9951047853 0.998634589 -3.6764738099 0 -2.8074129238 3.1720785543 -3.3160487287 0 -3.9687803135 -1.8186572472 -2.1316330595 0 -2.537175003 -2.2132941902 -3.0990074479 0 -3.8636567785 -1.2972012325 -3.8074635476 0 3.0126678876 -1.9347698433 -0.8619898949 0 2.4859251847 1.9777047967 0.862605445 0 -4.7846228472 -2.3974328364 0.042041931 0 6.2677547049 -0.0266786958 1.1822818674 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0499,2.4365,1.9991;5.7306,-2.4657,-.2261;-4.7433,1.0794,3.3067;-2.5078,-.133,1.679;.7654,-2.2296,.0127;1.0612,2.3749,-.9988;-.9812,-1.1166,-.9555;-.7812,1.1091,-1.625;-4.9818,-.8871,1.5177;-1.4724,-.0713,-1.6818;1.1612,.037,-.5436;-1.8896,-2.0849,-.296;-2.6329,-.1415,-2.503;.3964,-1.1664,-.4672;.6059,1.2459,-.9872;-1.2538,2.2466,-2.2014;2.5636,.024,-.0619;-3.1063,1.0362,-3.0566;-2.9235,-1.4047,.5473;-2.4386,2.2534,-2.8817;-3.2848,-1.4447,-2.8949;3.3917,-1.0792,-.3247;3.0911,1.1089,.6555;-4.2624,-1.649,.6234;4.4084,1.0694,1.0913;4.7043,-1.0766,.1229;5.2435,-.0127,.8383;-4.2031,-.0609,2.1243;-1.223,-2.7014,.3074;-2.3711,-2.7535,-1.0051;-.6068,3.1018,-2.0685;-3.9951,.9986,-3.6765;-2.8074,3.1721,-3.316;-3.9688,-1.8187,-2.1316;-2.5372,-2.2133,-3.099;-3.8637,-1.2972,-3.8075;3.0127,-1.9348,-.862;2.4859,1.9777,.8626;-4.7846,-2.3974,.042;6.2678,-.0267,1.1823; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/gas/CONF1/o #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 Dicloromezotiaz CONF1 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3149.0114090380 40 40 40 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 -0.0512380013 0.000000 5.426418 0.000000 9.972842 11.608209 0.000000 7.988925 8.771632 3.019402 0.000000 6.638899 4.976550 7.221175 4.229167 0.000000 4.990093 6.769894 7.342159 5.118380 4.723554 0.000000 7.597879 6.884758 6.094428 3.199782 2.286189 4.045200 0.000000 6.992736 7.559070 6.326185 3.929448 4.027516 2.321415 2.332780 0.000000 10.578808 10.967568 2.669108 2.591358 6.090750 7.313688 4.708935 5.612992 0.000000 7.897945 7.728776 6.075186 3.517216 3.540716 3.587385 1.364276 1.369035 4.818498 0.000000 5.229248 5.219509 7.125636 4.293078 2.367166 2.383926 2.467824 2.468177 6.545143 2.871005 0.000000 8.594579 7.630035 5.579901 2.844731 2.676795 5.393606 1.482519 3.632691 3.779634 2.479712 3.724402 0.000000 9.270418 8.974082 6.300570 4.183942 4.715655 4.716072 2.464523 2.400739 4.715857 1.423486 4.273921 3.033228 0.000000 6.381123 5.495442 6.760338 3.756103 1.223411 3.642208 1.462400 2.811650 5.739536 2.483262 1.427935 2.469547 3.791013 0.000000 5.484905 6.373103 6.861467 4.324982 3.619940 1.217417 2.846258 1.532915 6.484321 2.556714 1.402305 4.218964 3.835722 2.476597 0.000000 7.577376 8.653810 6.623994 4.721467 5.386570 2.611860 3.596847 1.359910 6.127681 2.385463 3.669148 4.774555 2.774128 4.168824 2.436046 0.000000 4.031038 4.031760 8.114929 5.364183 2.884074 2.943106 3.829506 3.848230 7.762590 4.349959 1.482910 4.932904 5.743738 2.505662 2.486282 4.908148 0.000000 9.697638 9.917953 6.570559 4.914380 5.922510 4.836783 3.683122 2.731412 5.304724 2.405553 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2.416368 0.000000 10.261703 10.062260 3.856847 2.547792 5.097937 6.867603 3.680076 4.978065 1.377602 3.948078 5.798292 2.581760 3.834388 4.809026 5.888582 5.675071 7.061401 4.699915 1.363136 5.553402 3.657303 7.733610 7.853814 0.000000 1.761974 3.997564 9.416024 7.044480 5.031730 4.156493 6.165662 5.857647 9.601274 6.601070 3.779295 7.179067 7.997826 4.850162 4.337010 6.654889 2.413676 8.583498 7.757184 8.004197 9.021961 2.766800 1.388000 9.098992 0.000000 3.997620 1.762023 10.200067 7.438121 4.105681 5.142285 5.786985 6.158191 9.787795 6.512927 3.773289 6.683698 7.848852 4.349068 4.839661 7.207245 2.414095 8.693604 7.646656 8.434265 8.548028 1.386866 2.768056 8.998898 2.372862 0.000000 2.717208 2.717999 10.345091 7.797634 5.064551 5.154315 6.571356 6.604801 10.285009 7.173315 4.310120 7.514097 8.556784 5.150709 5.140320 7.520528 2.827241 9.273040 8.289881 8.831042 9.419098 2.432959 2.433884 9.648097 1.390051 1.390819 0.000000 9.584899 10.487418 1.729167 1.754325 5.817921 6.587855 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 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0.2057504 0.0740873 0.0703759 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= 720 RedAO= T EigKep= 1.07D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 5.40D-07 NBFU= 716 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= 723 723 723 723 723 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.15020849078 -2825.15020849076 0.000000000024 -2825.15020849100 -0.000000000244 -2825.15020849 3 2.817065494834e+03 -1.296099451918e+04 4.169818644816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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 2.6213 472.99 0.1575 0.000 115 116 0.70280 -2825.05387735 2 Singlet-A 3.1491 393.71 0.0017 0.000 114 116 0.70472 3 Singlet-A 3.3913 365.59 0.0035 0.000 115 117 0.68446 115 118 0.12040 4 Singlet-A 3.6915 335.86 0.0097 0.000 113 116 0.37491 115 117 -0.14541 115 118 0.56992 5 Singlet-A 3.7369 331.78 0.0122 0.000 113 116 0.57697 115 118 -0.38132 6 Singlet-A 3.9072 317.33 0.0039 0.000 111 116 -0.12057 112 116 0.68212 7 Singlet-A 4.1012 302.31 0.0280 0.000 109 116 -0.15309 110 116 -0.31135 111 116 0.57819 112 116 0.13367 8 Singlet-A 4.1106 301.62 0.0002 0.000 110 116 -0.10302 114 117 0.68608 114 118 0.11325 9 Singlet-A 4.1530 298.54 0.0334 0.000 109 116 0.12504 110 116 0.57927 111 116 0.32190 114 117 0.10508 10 Singlet-A 4.3425 285.52 0.0021 0.000 114 117 -0.11791 114 118 0.69266 PT59331.600S Thu Nov 2 16:15:32 2023 -101.59045 -101.54658 -101.54629 -88.92062 -19.11478 -19.10769 -14.43939 -14.40240 -14.35124 -10.32691 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0.32662 0.33112 0.33368 0.33583 0.33692 0.33941 0.34384 0.34744 0.35385 0.35418 0.36277 0.36351 0.36886 0.37246 0.37592 0.37787 0.37947 0.38372 0.39519 0.39825 0.40247 0.40491 0.41111 0.42277 0.42379 0.43441 0.44110 0.44517 0.44810 0.45501 0.45640 0.46280 0.46905 0.47001 0.47206 0.47343 0.47935 0.48450 0.48818 0.49554 0.49982 0.50183 0.51270 0.52028 0.52409 0.52796 0.53222 0.54765 0.55013 0.55555 0.56100 0.56284 0.56588 0.56765 0.56968 0.57518 0.58701 0.59227 0.59753 0.60557 0.60794 0.60999 0.61522 0.61921 0.62635 0.62929 0.63485 0.64266 0.64714 0.65100 0.65343 0.65719 0.66290 0.66620 0.66958 0.67450 0.67541 0.67912 0.68705 0.69337 0.69581 0.70514 0.71208 0.71441 0.71960 0.72185 0.72677 0.72738 0.73199 0.74333 0.74527 0.74912 0.75045 0.75811 0.76135 0.76549 0.77338 0.78963 0.79255 0.79666 0.79922 0.80243 0.81117 0.82170 0.82679 0.82858 0.84010 0.84392 0.84816 0.85104 0.85483 0.86044 0.86241 0.86832 0.87044 0.87559 0.87877 0.88191 0.88514 0.88746 0.89239 0.89507 0.89943 0.90833 0.91252 0.91713 0.92025 0.92374 0.92803 0.93516 0.94211 0.94591 0.95470 0.95786 0.96161 0.96528 0.96654 0.97059 0.97371 0.97548 0.98383 0.98805 0.99663 1.00589 1.01404 1.02095 1.02399 1.03138 1.03305 1.04919 1.05198 1.05881 1.06646 1.07688 1.08144 1.08462 1.09094 1.11000 1.12050 1.12961 1.13919 1.14850 1.15029 1.16362 1.17943 1.19250 1.19887 1.20760 1.21318 1.22097 1.23014 1.23100 1.24329 1.24920 1.25427 1.25968 1.26685 1.27255 1.28272 1.28907 1.29541 1.29982 1.31233 1.32588 1.32909 1.33997 1.35055 1.35557 1.36583 1.37177 1.38703 1.40900 1.41383 1.43007 1.43599 1.45419 1.46130 1.46589 1.46940 1.47930 1.49184 1.50413 1.50872 1.51142 1.52310 1.53207 1.53680 1.54112 1.54834 1.56645 1.57249 1.57616 1.59272 1.59919 1.60544 1.61656 1.61881 1.62619 1.63497 1.64360 1.64828 1.65300 1.65989 1.66977 1.69247 1.69591 1.70510 1.70623 1.71499 1.71715 1.72641 1.74182 1.74851 1.75564 1.76965 1.77940 1.78550 1.79772 1.80906 1.82195 1.82874 1.83665 1.84902 1.86154 1.86675 1.88013 1.88914 1.89143 1.89769 1.90345 1.91873 1.92246 1.92423 1.93610 1.93794 1.94770 1.95840 1.96356 1.97740 1.98524 1.99875 2.00547 2.01795 2.02547 2.02958 2.03539 2.04804 2.05359 2.06177 2.07429 2.08419 2.09469 2.10496 2.12025 2.13236 2.14999 2.15365 2.16972 2.19024 2.19683 2.21218 2.22004 2.22425 2.24725 2.25491 2.27174 2.28117 2.28277 2.28858 2.31281 2.31671 2.32207 2.32793 2.35196 2.36095 2.37596 2.38517 2.39291 2.40664 2.42811 2.43106 2.43756 2.44758 2.45062 2.46362 2.47623 2.49004 2.51580 2.52223 2.52836 2.54671 2.55910 2.56695 2.57047 2.58239 2.58891 2.59959 2.61189 2.61909 2.63681 2.66084 2.67010 2.67602 2.68725 2.69705 2.70372 2.71327 2.71819 2.73636 2.73851 2.74548 2.75745 2.76128 2.76910 2.77830 2.78438 2.79589 2.80204 2.80828 2.81048 2.82610 2.82923 2.83355 2.84798 2.85309 2.86095 2.86698 2.89032 2.89486 2.90031 2.91841 2.92032 2.92915 2.94005 2.94379 2.95570 2.96648 2.97858 2.98571 3.00767 3.02178 3.02938 3.04778 3.09397 3.10771 3.14953 3.15572 3.18248 3.18440 3.20405 3.21967 3.23269 3.24898 3.26978 3.27282 3.30299 3.31334 3.36324 3.37089 3.38057 3.38925 3.39827 3.40423 3.42734 3.49885 3.51329 3.52522 3.54411 3.60265 3.61683 3.62147 3.64293 3.64796 3.67006 3.70944 3.73617 3.75136 3.77473 3.79911 3.80924 3.83494 3.85943 3.88958 3.91751 3.93507 3.99993 4.00220 4.01519 4.09192 4.13237 4.14319 4.21531 4.24577 4.27378 4.38523 4.40311 4.41833 4.83533 4.83967 4.84779 4.92641 5.06939 5.08825 5.14102 5.23850 5.30014 5.33129 5.80065 5.82714 7.99878 9.76048 9.78274 9.80764 17.29170 17.47336 17.49666 23.53580 23.65548 23.65842 23.71240 23.79236 23.86088 23.87599 23.88032 23.89594 23.93522 23.95173 23.96171 24.04106 24.06147 24.07257 24.07513 24.09624 24.12873 24.15640 25.81296 25.84173 25.85060 25.96552 26.11250 26.19652 26.53278 26.62034 26.63018 35.51811 35.57385 35.60503 50.05246 50.06476 189.17821 215.75160 215.77215 215.80236 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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.394449 0.409611 0.562942 0.123205 -0.250489 -0.276113 0.220149 0.313195 0.053100 -0.568789 1.649546 -0.734744 0.499774 -1.425513 -0.573114 0.438256 0.640658 -0.121588 0.544192 -0.505079 -0.838054 -1.374611 -1.421102 -0.314350 0.947039 1.044215 -0.904960 -0.574159 0.252866 0.177724 0.199859 0.143064 0.152347 0.158915 0.177671 0.156297 0.158605 0.165256 0.135515 0.164213 -0.00000 8.6955 -5.3961 2.1228 10.4516 -206.1778 -179.7238 -189.8169 -19.8724 7.4689 -4.8337 -14.2716 12.1824 2.0893 -19.8724 7.4689 -4.8337 19.7818 -11.1476 35.4903 60.0413 -77.6858 33.1330 72.3975 -21.6454 8.5485 9.8555 -15188.1061 -3520.0818 -2705.2722 -386.7268 184.3684 7.0054 43.9821 114.7785 -40.5169 -2920.2374 -2884.8225 -1037.9681 -18.5387 67.1168 -85.9144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Dicloromezotiaz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1502085 RMSD=6.171e-10 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.0498598605 2.4364635646 1.999134123 0 5.7305849141 -2.4656560846 -0.2261396247 0 -4.7433117688 1.0793724345 3.3066748007 0 -2.5077907011 -0.1330441174 1.6790146122 0 0.7653760006 -2.2296012192 0.0126762842 0 1.0611620042 2.3748988876 -0.9987855676 0 -0.9811923471 -1.1165993133 -0.9555102356 0 -0.7812457374 1.1090738025 -1.6250349594 0 -4.9817721434 -0.8870511429 1.5176936747 0 -1.4723600381 -0.0713492235 -1.6817713371 0 1.1611910515 0.0369643911 -0.5436388957 0 -1.8896247552 -2.084910402 -0.2959741577 0 -2.6329181103 -0.1415076122 -2.5030470378 0 0.3963707921 -1.1664495647 -0.4671976525 0 0.6059462659 1.2458512333 -0.9872110809 0 -1.2538235285 2.2465600297 -2.2013594232 0 2.5636061786 0.0239940795 -0.0618846847 0 -3.1063380793 1.0362472072 -3.0565562046 0 -2.9235361113 -1.4046719838 0.5473169838 0 -2.4386137617 2.2533655624 -2.8816636212 0 -3.2848407564 -1.4446827351 -2.8949015849 0 3.3916510471 -1.0791609094 -0.3247419313 0 3.0911502179 1.1089168176 0.6554869371 0 -4.2624354153 -1.6490055441 0.6233972063 0 4.4083750708 1.0694146595 1.0912655753 0 4.7042801039 -1.0765607366 0.1229138082 0 5.2434561277 -0.0126646755 0.8383108737 0 -4.2031201515 -0.0609307938 2.1243376175 0 -1.2229612673 -2.7014079236 0.3074254876 0 -2.3711422398 -2.7535251449 -1.0051359266 0 -0.6068466023 3.1017779275 -2.0684613387 0 -3.9951047853 0.998634589 -3.6764738099 0 -2.8074129238 3.1720785543 -3.3160487287 0 -3.9687803135 -1.8186572472 -2.1316330595 0 -2.537175003 -2.2132941902 -3.0990074479 0 -3.8636567785 -1.2972012325 -3.8074635476 0 3.0126678876 -1.9347698433 -0.8619898949 0 2.4859251847 1.9777047967 0.862605445 0 -4.7846228472 -2.3974328364 0.042041931 0 6.2677547049 -0.0266786958 1.1822818674 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0499,2.4365,1.9991;5.7306,-2.4657,-.2261;-4.7433,1.0794,3.3067;-2.5078,-.133,1.679;.7654,-2.2296,.0127;1.0612,2.3749,-.9988;-.9812,-1.1166,-.9555;-.7812,1.1091,-1.625;-4.9818,-.8871,1.5177;-1.4724,-.0713,-1.6818;1.1612,.037,-.5436;-1.8896,-2.0849,-.296;-2.6329,-.1415,-2.503;.3964,-1.1664,-.4672;.6059,1.2459,-.9872;-1.2538,2.2466,-2.2014;2.5636,.024,-.0619;-3.1063,1.0362,-3.0566;-2.9235,-1.4047,.5473;-2.4386,2.2534,-2.8817;-3.2848,-1.4447,-2.8949;3.3917,-1.0792,-.3247;3.0911,1.1089,.6555;-4.2624,-1.649,.6234;4.4084,1.0694,1.0913;4.7043,-1.0766,.1229;5.2435,-.0127,.8383;-4.2031,-.0609,2.1243;-1.223,-2.7014,.3074;-2.3711,-2.7535,-1.0051;-.6068,3.1018,-2.0685;-3.9951,.9986,-3.6765;-2.8074,3.1721,-3.316;-3.9688,-1.8187,-2.1316;-2.5372,-2.2133,-3.099;-3.8637,-1.2972,-3.8075;3.0127,-1.9348,-.862;2.4859,1.9777,.8626;-4.7846,-2.3974,.042;6.2678,-.0267,1.1823; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/gas/CONF1/o #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 Dicloromezotiaz CONF1 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 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1400 A 1232 A 1232 1821 1400 115 115 3149.0114090380 40 40 40 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 -0.0512380013 0.000000 5.426418 0.000000 9.972842 11.608209 0.000000 7.988925 8.771632 3.019402 0.000000 6.638899 4.976550 7.221175 4.229167 0.000000 4.990093 6.769894 7.342159 5.118380 4.723554 0.000000 7.597879 6.884758 6.094428 3.199782 2.286189 4.045200 0.000000 6.992736 7.559070 6.326185 3.929448 4.027516 2.321415 2.332780 0.000000 10.578808 10.967568 2.669108 2.591358 6.090750 7.313688 4.708935 5.612992 0.000000 7.897945 7.728776 6.075186 3.517216 3.540716 3.587385 1.364276 1.369035 4.818498 0.000000 5.229248 5.219509 7.125636 4.293078 2.367166 2.383926 2.467824 2.468177 6.545143 2.871005 0.000000 8.594579 7.630035 5.579901 2.844731 2.676795 5.393606 1.482519 3.632691 3.779634 2.479712 3.724402 0.000000 9.270418 8.974082 6.300570 4.183942 4.715655 4.716072 2.464523 2.400739 4.715857 1.423486 4.273921 3.033228 0.000000 6.381123 5.495442 6.760338 3.756103 1.223411 3.642208 1.462400 2.811650 5.739536 2.483262 1.427935 2.469547 3.791013 0.000000 5.484905 6.373103 6.861467 4.324982 3.619940 1.217417 2.846258 1.532915 6.484321 2.556714 1.402305 4.218964 3.835722 2.476597 0.000000 7.577376 8.653810 6.623994 4.721467 5.386570 2.611860 3.596847 1.359910 6.127681 2.385463 3.669148 4.774555 2.774128 4.168824 2.436046 0.000000 4.031038 4.031760 8.114929 5.364183 2.884074 2.943106 3.829506 3.848230 7.762590 4.349959 1.482910 4.932904 5.743738 2.505662 2.486282 4.908148 0.000000 9.697638 9.917953 6.570559 4.914380 5.922510 4.836783 3.683122 2.731412 5.304724 2.405553 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0707,2.5937,1.6458;-5.7034,-1.1971,-2.185;4.6986,3.5272,-.1281;2.4952,1.5418,-.6938;-.7438,-.8032,-2.0707;-1.0274,-.17,2.6016;1.0188,-1.297,-.7009;.8281,-1.1615,1.6201;4.9727,1.1744,-1.3583;1.5218,-1.6095,.5281;-1.1325,-.5508,.2506;1.9163,-.9958,-1.8418;2.6974,-2.3838,.7396;-.3675,-.8804,-.9092;-.5708,-.5404,1.5355;1.3096,-1.3017,2.8841;-2.5435,-.1281,.0794;3.1793,-2.4887,2.0336;2.9335,.0486,-1.4993;2.5067,-1.9167,3.1191;3.3583,-3.1893,-.3518;-3.365,-.77,-.8613;-3.0857,.9098,.8531;4.2711,.0596,-1.7616;-4.4107,1.2817,.6724;-4.6857,-.3723,-1.0066;-5.2394,.6564,-.2519;4.1819,2.0148,-.7881;1.2395,-.6539,-2.6252;2.4117,-1.8833,-2.2274;.6591,-.8936,3.6443;4.0794,-3.0676,2.2075;2.8822,-2.0011,4.1294;4.0285,-2.5897,-.9695;2.6156,-3.6592,-.9992;3.9536,-3.9846,.0983;-2.975,-1.5625,-1.4811;-2.4856,1.4146,1.5942;4.805,-.7348,-2.2663;-6.2699,.9561,-.3785; 0.2057504 0.0740873 0.0703759 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= 1232 RedAO= T EigKep= 1.05D-06 NBF= 1232 NBsUse= 1226 1.00D-06 EigRej= 7.64D-07 NBFU= 1226 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= 1346 1343 1346 1346 1346 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.15383842412 -2825.24824835192 -0.094409927799 -2825.24742086832 0.000827483595 -2825.24906548523 -0.001644616905 -2825.24911295115 -0.000047465918 -2825.24912621723 -0.000013266081 -2825.24912904198 -0.000002824756 -2825.24912934790 -0.000000305918 -2825.24912938096 -0.000000033060 -2825.24912938441 -0.000000003445 -2825.24912938553 -0.000000001121 -2825.24912938453 0.000000000999 -2825.24912938508 -0.000000000547 -2825.24912938540 -0.000000000326 -2825.24912939 14 2.816619452914e+03 -1.296127311541e+04 4.170444362075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242766902 LenY= 4240805502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.15984 1.16640 1.16940 1.17244 1.17406 1.17613 1.17829 1.18016 1.18286 1.18544 1.18815 1.19293 1.19629 1.20001 1.20271 1.20570 1.21253 1.21498 1.22034 1.22181 1.22749 1.23211 1.23665 1.23811 1.24320 1.24846 1.25322 1.26418 1.26893 1.27089 1.27326 1.27998 1.28306 1.28543 1.28679 1.29905 1.30012 1.30521 1.31082 1.31439 1.31565 1.31768 1.32383 1.32820 1.32927 1.33443 1.33683 1.33835 1.34488 1.34776 1.35252 1.35360 1.36115 1.36266 1.36365 1.36842 1.37541 1.37821 1.38041 1.38978 1.39051 1.39688 1.41031 1.41440 1.42044 1.42115 1.42477 1.43070 1.43771 1.44666 1.45310 1.45636 1.45972 1.46571 1.46844 1.47313 1.47706 1.48189 1.48598 1.49633 1.50455 1.50754 1.51121 1.51602 1.52008 1.52270 1.52828 1.53420 1.53797 1.54191 1.54660 1.54736 1.55702 1.56628 1.56975 1.57556 1.57820 1.58427 1.59344 1.59484 1.59925 1.59987 1.60786 1.61987 1.62124 1.63687 1.63858 1.64423 1.64677 1.65502 1.65961 1.66966 1.67947 1.68376 1.69015 1.69567 1.70707 1.70761 1.71874 1.73021 1.73808 1.74295 1.75203 1.75531 1.76878 1.77223 1.78024 1.79029 1.79362 1.80125 1.81162 1.81599 1.82302 1.83019 1.83830 1.84295 1.84784 1.85209 1.86392 1.86726 1.87311 1.88097 1.89198 1.89554 1.90050 1.90521 1.91132 1.91925 1.92447 1.92866 1.93697 1.93961 1.94631 1.94737 1.95386 1.95624 1.97437 1.97473 1.97822 1.98656 1.99352 2.00478 2.01082 2.02001 2.02346 2.03435 2.04328 2.04741 2.04993 2.06091 2.06537 2.06763 2.07312 2.07686 2.08465 2.09151 2.09467 2.10574 2.10909 2.11558 2.12374 2.12896 2.13563 2.13863 2.14361 2.14759 2.15456 2.16275 2.16650 2.17142 2.17266 2.18862 2.19698 2.20238 2.20934 2.21238 2.21727 2.22454 2.23197 2.23802 2.23997 2.24318 2.24866 2.25181 2.25696 2.27115 2.27965 2.28712 2.29074 2.30023 2.30540 2.31600 2.32162 2.33457 2.33988 2.35631 2.35811 2.36298 2.37191 2.37804 2.38648 2.39542 2.40633 2.41160 2.43511 2.43863 2.44279 2.44795 2.46249 2.47726 2.48863 2.50554 2.51129 2.51545 2.52278 2.53591 2.54112 2.55451 2.55668 2.56366 2.57205 2.57973 2.58590 2.59126 2.59411 2.60359 2.61762 2.62954 2.64178 2.64514 2.66826 2.68129 2.69518 2.70540 2.71307 2.72547 2.73237 2.73470 2.75305 2.76743 2.78028 2.78117 2.78683 2.78838 2.79132 2.81023 2.82084 2.82803 2.83629 2.83745 2.83897 2.84772 2.85619 2.85775 2.86398 2.86968 2.87402 2.87936 2.88257 2.88692 2.89180 2.89707 2.89998 2.90658 2.91536 2.91895 2.92855 2.93125 2.94125 2.94802 2.95317 2.96103 2.96330 2.96461 2.96842 2.97871 2.98901 2.99109 2.99402 3.00647 3.00757 3.01839 3.02331 3.02596 3.04430 3.05152 3.05798 3.05980 3.07804 3.08321 3.08503 3.09492 3.10538 3.10699 3.11334 3.12573 3.13099 3.13454 3.14607 3.16083 3.16219 3.16742 3.17453 3.18645 3.20099 3.20557 3.21329 3.22119 3.22978 3.23604 3.23853 3.24371 3.25044 3.26244 3.26814 3.26988 3.27762 3.28708 3.28877 3.29458 3.30883 3.31467 3.31786 3.32135 3.32970 3.33526 3.34073 3.34569 3.36306 3.36406 3.37576 3.37677 3.38996 3.39373 3.40187 3.40869 3.41405 3.42395 3.42736 3.43811 3.44227 3.45485 3.46038 3.46338 3.46764 3.47217 3.47759 3.48545 3.50286 3.51054 3.51793 3.53542 3.54147 3.54462 3.55379 3.55996 3.57192 3.57405 3.57929 3.58993 3.59739 3.60308 3.60889 3.61822 3.62778 3.64025 3.64081 3.64769 3.65816 3.66903 3.68022 3.68970 3.69339 3.70988 3.72054 3.72772 3.73105 3.73905 3.75565 3.76285 3.77251 3.77958 3.78983 3.81034 3.81737 3.82811 3.83536 3.85924 3.86995 3.87891 3.88574 3.89413 3.89626 3.90188 3.92544 3.94428 3.96814 3.97079 3.98204 3.98536 3.99393 4.01024 4.02670 4.03381 4.05286 4.05918 4.07718 4.08211 4.09500 4.10211 4.10964 4.13179 4.13769 4.14341 4.14874 4.15105 4.16343 4.18259 4.19249 4.20377 4.22357 4.23192 4.24336 4.24888 4.26067 4.26866 4.26988 4.27333 4.29606 4.29798 4.30611 4.31143 4.32051 4.32477 4.34248 4.34652 4.34903 4.36382 4.36911 4.37389 4.38086 4.38679 4.39655 4.40630 4.41116 4.41726 4.42447 4.44581 4.45297 4.46674 4.47051 4.47470 4.48825 4.49137 4.50946 4.51700 4.52063 4.53620 4.54926 4.56539 4.57088 4.57406 4.59284 4.60887 4.62101 4.63585 4.64320 4.65047 4.65786 4.68142 4.68460 4.69888 4.70601 4.71755 4.72747 4.74981 4.77097 4.78282 4.79729 4.81097 4.82300 4.83975 4.85796 4.88929 4.90751 4.91538 4.93400 4.94448 4.95876 4.98905 5.00636 5.01876 5.03410 5.04327 5.04557 5.08309 5.11809 5.13089 5.13521 5.14386 5.14814 5.15298 5.16240 5.17287 5.17635 5.18409 5.20338 5.21431 5.22405 5.23758 5.24851 5.25531 5.25797 5.26247 5.27507 5.29051 5.29289 5.32209 5.36555 5.40068 5.42234 5.43965 5.45909 5.48043 5.48296 5.51679 5.52307 5.55227 5.58129 5.59492 5.62506 5.63032 5.64538 5.67397 5.69792 5.72018 5.74854 5.76185 5.77367 5.78377 5.81938 5.82441 5.85561 5.86193 5.86797 5.89479 5.90249 5.93041 5.94931 5.95209 5.96616 5.99844 6.04812 6.06983 6.11533 6.15124 6.28535 6.29257 6.31396 6.36718 6.37687 6.53878 6.56814 6.72325 6.86045 6.88166 7.03884 7.05776 7.08989 7.11429 7.12436 7.15161 7.15506 7.15785 7.16078 7.16966 7.17952 7.20369 7.21580 7.21896 7.22086 7.24645 7.26898 7.27193 7.27399 7.29120 7.29561 7.30140 7.31625 7.32792 7.33510 7.34661 7.35312 7.37094 7.37163 7.38138 7.38870 7.41174 7.43815 7.44630 7.44947 7.45358 7.46854 7.48544 7.49152 7.50679 7.51582 7.52772 7.53429 7.57923 7.59442 7.60609 7.63065 7.63302 7.64592 7.66034 7.67508 7.69598 7.71633 7.71858 7.74449 7.75018 7.75541 7.79343 7.80511 7.83812 7.86203 7.86442 7.86956 7.90871 7.92356 7.93819 7.94527 7.96583 7.99202 8.00102 8.04365 8.05753 8.06621 8.11309 8.11913 8.17932 8.19188 8.20725 8.24183 8.26226 8.26595 8.27702 8.28488 8.31663 8.34760 8.37527 8.40107 8.41284 8.42445 8.44295 8.48603 8.57136 8.64864 8.65184 8.85475 8.89358 9.37313 10.01850 10.04059 10.04481 10.39069 10.43366 10.51377 10.55028 10.56893 10.64814 10.65055 10.83352 10.91298 11.03211 11.12441 11.31943 11.37127 11.48107 11.52579 14.42402 14.46151 14.53054 14.55114 14.68668 14.69957 14.84857 14.88703 15.09500 15.13296 17.44977 17.94915 17.99017 24.03638 24.26065 24.31726 24.41851 24.50187 24.71347 24.74345 24.87813 24.91335 25.00499 25.13593 25.18824 25.34479 25.38407 25.41385 25.51932 25.52945 25.69711 25.79173 25.94104 26.04312 26.09006 26.44255 27.01403 27.20289 28.06975 28.13450 28.23118 36.09796 36.18212 36.29198 50.47779 50.50671 189.64010 216.03367 216.04816 216.05638 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 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.329816 -0.340067 -0.410441 -0.153323 -0.797615 -0.803422 -0.512571 -0.990644 -0.738088 0.797122 0.671099 -0.416672 0.739320 0.282436 0.246162 0.246529 0.817412 -0.423584 0.824423 -0.235456 -0.671761 -0.470043 -0.644445 -0.099392 1.318098 1.321917 -1.950941 0.595437 0.240079 0.200300 0.209886 0.141521 0.155085 0.199837 0.181082 0.147284 0.150924 0.165036 0.176802 0.160493 -0.00000 8.6068 -5.3022 2.0740 10.3195 -205.3337 -179.1759 -189.2588 -19.2540 7.1649 -5.0288 -14.0776 12.0802 1.9974 -19.2540 7.1649 -5.0288 25.2471 -10.7352 33.9590 59.7823 -75.1571 32.6650 71.0956 -20.5194 7.9497 10.1444 -15130.6003 -3511.2579 -2702.2479 -364.4736 173.2252 12.6552 40.6427 109.4193 -39.8308 -2912.7783 -2876.5751 -1036.3316 -24.1369 64.7730 -82.1183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2023-11-02T00:00:00.000 0 Single Point Dicloromezotiaz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.2491294 RMSD=2.366e-09 Dipole=-3.3443547,0.0418392,-2.301551 Quadrupole=-11.022261,-0.0441972,11.0664583,-0.0714386,14.8772289,-0.4031667 PG=C01 [X(C19H12Cl3N3O2S1)] 0 5.0498598605 2.4364635646 1.999134123 0 5.7305849141 -2.4656560846 -0.2261396247 0 -4.7433117688 1.0793724345 3.3066748007 0 -2.5077907011 -0.1330441174 1.6790146122 0 0.7653760006 -2.2296012192 0.0126762842 0 1.0611620042 2.3748988876 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