Gaussian 16 GINC-GALAPAGAR APULGAR Optimization metazachlor CONF2 gas EM64L-G16RevC.01 11-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.987,-1.9109,-.274;-.361,-2.7689,-.1602;-.0049,-.6011,.3758;-2.3791,-.3165,.7384;-2.8522,.9262,.8071;.6354,.6434,.1034;-1.0994,-.6215,1.3214;1.5863,1.1209,1.0101;.2796,1.3694,-1.0385;.2845,-1.7534,-.2978;2.2031,2.3365,.7392;.931,2.5743,-1.278;1.9251,.375,2.267;-.7909,.9108,-1.9861;1.8842,3.056,-.3987;-3.1782,-1.1373,.022;1.4886,-1.7327,-1.2258;-4.2411,-.3779,-.3941;-3.9809,.9015,.1302;-.9229,.1315,2.0852;-1.1456,-1.6007,1.7923;2.9475,2.7172,1.4271;.6772,3.1454,-2.1624;1.1878,.5654,3.0504;1.9727,-.7008,2.1136;2.8896,.6962,2.6567;-.6606,1.372,-2.9638;-.8186,-.1674,-2.1358;-1.7759,1.1993,-1.6163;2.3798,3.9964,-.6008;-2.9285,-2.1733,-.1339;1.4147,-2.5886,-1.8909;1.5783,-.8201,-1.8096;-5.0858,-.6993,-.9787;-4.5777,1.7961,.0445; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369931/Gau-15481.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369931/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor #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 metazachlor CONF2 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.784 1.2111 1.4258 1.4466 1.3657 1.3314 1.4389 1.3511 1.3164 1.398 1.3991 1.087 1.0876 1.3897 1.5004 1.3905 1.5014 1.5203 1.3835 1.0828 1.3834 1.083 1.0925 1.0877 1.0887 1.0889 1.0889 1.0909 1.0821 1.371 1.077 1.0866 1.087 1.407 1.0763 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.4875 123.1622 118.0902 119.5315 112.5971 127.7361 105.1078 118.6644 119.6464 121.6719 113.8972 109.0713 109.1415 106.3971 109.1745 109.0449 118.3089 121.8088 119.8659 118.1024 122.5436 119.34 122.5756 120.1938 117.2174 120.8595 119.2662 119.8726 121.0 119.1985 119.7983 111.2001 112.5486 110.6844 107.6414 106.8438 107.6718 110.612 114.0387 110.4299 107.3917 107.4819 106.5903 120.0311 120.0053 119.9636 106.4367 121.6045 131.9581 109.7672 107.7607 107.5247 108.0003 113.8674 109.7629 104.3117 127.4368 128.2472 111.545 119.9772 128.4755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 80.0487 -98.4635 -105.9289 75.5588 85.9849 -32.6924 -151.7351 -88.3439 152.9788 33.936 -171.8863 9.4361 2.1585 -176.5192 176.5224 0.4296 -96.4796 23.7135 141.2586 78.9578 -160.8491 -43.304 -0.3271 179.4126 -176.0277 3.7121 -0.3643 179.1296 -179.8215 -1.297 -1.3408 177.1838 -179.5534 1.8189 1.9805 -176.6472 0.0062 -179.5291 -178.5479 1.9168 -80.9168 39.948 160.4855 97.5853 -141.55 -21.0124 -1.3109 179.338 177.362 -1.9891 -158.238 -37.0777 82.9072 23.1506 144.3109 -95.7042 -99.423 17.809 139.9864 79.2878 -163.4802 -41.3028 0.6376 -179.4167 -179.8299 0.1157 0.0352 -179.9105 179.3824 -0.5633 0.0876 -179.2062 -179.6143 1.0918 0.1757 -179.2643 179.4617 0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1624.7736640137 35 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= 522 RedAO= T EigKep= 1.16D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.27D-07 NBFU= 520 Berny optimization. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00240 0.00559 0.00921 0.01134 0.01322 0.01584 0.01605 0.01755 0.01926 0.02043 0.02156 0.02188 0.02258 0.02268 0.02283 0.02295 0.02314 0.02413 0.02619 0.03045 0.03901 0.03982 0.05513 0.06109 0.06954 0.07056 0.07182 0.07301 0.07315 0.07394 0.09466 0.10351 0.13374 0.15161 0.15814 0.15928 0.15993 0.16000 0.16000 0.16000 0.16001 0.16015 0.16027 0.16061 0.16103 0.16158 0.16287 0.20756 0.22109 0.22333 0.23185 0.23513 0.24284 0.24649 0.24893 0.25008 0.25077 0.25958 0.26292 0.26852 0.29687 0.31488 0.32262 0.32371 0.33739 0.34552 0.34799 0.34916 0.34956 0.35017 0.35102 0.35131 0.35200 0.35268 0.35641 0.35667 0.35685 0.35762 0.36301 0.36415 0.36482 0.37922 0.39734 0.41001 0.42201 0.42454 0.43360 0.45311 0.47407 0.47883 0.48155 0.49358 0.49699 0.53091 0.55066 0.58449 0.61092 0.98554 -4.15619149e-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 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 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 3.43114 2.30899 2.72503 2.76199 2.59369 2.55876 2.74058 2.57321 2.51281 2.65349 2.65775 2.05359 2.05652 2.64050 2.84992 2.63986 2.85168 2.88381 2.62693 2.04946 2.62936 2.04938 2.07076 2.05959 2.06213 2.06206 2.06377 2.06480 2.04890 2.60645 2.03690 2.05165 2.05322 2.67203 2.03659 2.04064 2.06993 2.15866 2.05030 2.09091 1.96283 2.22591 1.82696 2.07122 2.08275 2.12893 1.97990 1.90205 1.88961 1.85969 1.90189 1.93100 2.06140 2.12286 2.09871 2.05850 2.12834 2.09604 2.13897 2.09625 2.04793 2.10941 2.07995 2.09380 2.11113 2.07963 2.09237 1.93453 1.95203 1.93153 1.88140 1.87318 1.88838 1.92949 1.97242 1.92884 1.88173 1.88442 1.86350 2.09664 2.09367 2.09288 1.85823 2.10591 2.31889 1.93255 1.86786 1.85959 1.87895 1.97937 1.94295 1.82706 2.22023 2.23585 1.94964 2.08787 2.24565 1.39510 -1.72133 -1.84867 1.31808 1.51045 -0.55812 -2.65949 -1.53533 2.67928 0.57791 -2.97846 0.17152 0.06202 -3.07118 3.06899 0.01103 -1.72147 0.37137 2.45539 1.32262 -2.86772 -0.78370 -0.00920 3.11598 -3.05926 0.06592 -0.00858 3.12545 -3.13855 -0.01922 -0.02282 3.09651 -3.13673 0.03125 0.03089 -3.08432 0.00215 -3.13144 -3.11750 0.03209 -1.45313 0.64694 2.75384 1.66573 -2.51738 -0.41048 -0.01858 3.13377 3.09713 -0.03370 -2.90939 -0.79851 1.28854 0.25914 2.37003 -1.82611 -1.77908 0.25724 2.41474 1.35434 -2.89252 -0.73502 0.00957 -3.13355 -3.14008 -0.00002 -0.00107 -3.14113 3.12968 -0.01038 0.00344 -3.12836 -3.11888 0.03250 0.00331 -3.12986 3.13499 0.00183 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00018 0.00003 -0.00002 0.00005 0.00001 -0.00002 0.00002 -0.00005 -0.00000 0.00014 0.00010 -0.00010 -0.00013 -0.00013 -0.00005 -0.00010 -0.00002 3.43123 2.30904 2.72504 2.76204 2.59362 2.55876 2.74058 2.57322 2.51280 2.65349 2.65778 2.05359 2.05654 2.64051 2.84991 2.63986 2.85168 2.88378 2.62693 2.04946 2.62938 2.04938 2.07077 2.05959 2.06214 2.06207 2.06377 2.06481 2.04890 2.60646 2.03690 2.05164 2.05322 2.67206 2.03659 2.04064 2.06988 2.15868 2.05035 2.09082 1.96282 2.22599 1.82698 2.07120 2.08277 2.12893 1.97995 1.90197 1.88966 1.85963 1.90198 1.93093 2.06140 2.12285 2.09871 2.05850 2.12834 2.09604 2.13901 2.09620 2.04795 2.10941 2.07995 2.09380 2.11112 2.07964 2.09238 1.93452 1.95205 1.93155 1.88140 1.87318 1.88835 1.92951 1.97245 1.92884 1.88171 1.88439 1.86348 2.09664 2.09367 2.09288 1.85823 2.10597 2.31883 1.93258 1.86784 1.85957 1.87896 1.97939 1.94292 1.82706 2.22022 2.23586 1.94963 2.08789 2.24564 1.39495 -1.72136 -1.84854 1.31833 1.51080 -0.55769 -2.65896 -1.53524 2.67946 0.57819 -2.97874 0.17130 0.06201 -3.07114 3.06885 0.01105 -1.72156 0.37119 2.45515 1.32233 -2.86810 -0.78415 -0.00930 3.11607 -3.05917 0.06620 -0.00851 3.12544 -3.13847 -0.01924 -0.02286 3.09637 -3.13681 0.03130 0.03093 -3.08415 0.00215 -3.13147 -3.11740 0.03217 -1.45361 0.64648 2.75336 1.66515 -2.51794 -0.41106 -0.01859 3.13378 3.09699 -0.03382 -2.90937 -0.79847 1.28857 0.25929 2.37019 -1.82595 -1.77883 0.25748 2.41498 1.35454 -2.89234 -0.73484 0.00960 -3.13357 -3.14003 -0.00001 -0.00110 -3.14111 3.12964 -0.01038 0.00358 -3.12826 -3.11898 0.03237 0.00318 -3.12991 3.13490 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001252 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.986026e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8157 1.2219 1.442 1.4616 1.3725 1.354 1.4503 1.3617 1.3297 1.4042 1.4064 1.0867 1.0883 1.3973 1.5081 1.397 1.509 1.526 1.3901 1.0845 1.3914 1.0845 1.0958 1.0899 1.0912 1.0912 1.0921 1.0926 1.0842 1.3793 1.0779 1.0857 1.0865 1.414 1.0777 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.5984 123.682 117.4733 119.8004 112.4618 127.535 104.6769 118.6724 119.3325 121.9787 113.4397 108.9793 108.2667 106.5522 108.9705 110.6383 118.1094 121.631 120.2473 117.9435 121.9448 120.0945 122.5542 120.1064 117.3376 120.8603 119.1723 119.9658 120.9588 119.1542 119.8842 110.8401 111.8431 110.6688 107.7963 107.3254 108.1963 110.5516 113.0111 110.5144 107.8151 107.9691 106.7706 120.1283 119.9586 119.913 106.4686 120.66 132.8627 110.7268 107.0208 106.5464 107.6559 113.4095 111.3227 104.683 127.2097 128.1046 111.7061 119.6259 128.6663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 79.9333 -98.6249 -105.9211 75.5207 86.5426 -31.978 -152.3777 -87.9677 153.5117 33.1119 -170.6531 9.8274 3.5536 -175.9659 175.8404 0.6319 -98.6331 21.2781 140.6836 75.7805 -164.3082 -44.9027 -0.527 178.5323 -175.2824 3.7769 -0.4915 179.0748 -179.8259 -1.1012 -1.3077 177.417 -179.7216 1.7903 1.7697 -176.7185 0.1233 -179.4184 -178.6197 1.8386 -83.2584 37.0672 157.7835 95.4395 -144.235 -23.5187 -1.0646 179.5518 177.4526 -1.931 -166.696 -45.7511 73.8278 14.8477 135.7926 -104.6285 -101.9338 14.7387 138.3546 77.5981 -165.7294 -42.1135 0.5484 -179.5394 -179.9135 -0.0013 -0.0615 -179.9738 179.3176 -0.5946 0.1972 -179.2419 -178.6988 1.862 0.1895 -179.3277 179.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442751380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.987,-1.9109,-.274;-.361,-2.7689,-.1602;-.0049,-.6011,.3758;-2.3791,-.3165,.7384;-2.8522,.9262,.8071;.6354,.6434,.1034;-1.0994,-.6215,1.3214;1.5863,1.1209,1.0101;.2796,1.3694,-1.0385;.2845,-1.7534,-.2978;2.2031,2.3365,.7392;.931,2.5743,-1.278;1.9251,.375,2.267;-.7909,.9108,-1.9861;1.8842,3.0559,-.3987;-3.1782,-1.1373,.022;1.4886,-1.7326,-1.2258;-4.2411,-.3779,-.3941;-3.9809,.9015,.1302;-.9229,.1315,2.0853;-1.1456,-1.6007,1.7923;2.9475,2.7172,1.4271;.6772,3.1454,-2.1624;1.1878,.5654,3.0504;1.9727,-.7008,2.1136;2.8896,.6962,2.6567;-.6606,1.372,-2.9638;-.8186,-.1674,-2.1358;-1.7759,1.1993,-1.6163;2.3798,3.9964,-.6008;-2.9285,-2.1733,-.1339;1.4147,-2.5886,-1.8909;1.5783,-.8201,-1.8096;-5.0858,-.6993,-.9787;-4.5777,1.7961,.0445; 0.000000 3.458064 0.000000 3.330006 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1.091234 5.943253 4.020840 6.893289 4.782092 7.877472 7.403462 3.938115 4.747203 2.403728 5.872195 1.761749 1.766758 0.000000 5.727719 5.073357 3.966498 4.387617 4.355638 3.433859 4.753638 4.604133 2.150361 4.292701 4.806583 2.615123 5.957718 1.091196 4.002584 4.570790 4.289745 4.645821 4.494496 5.190007 5.637587 5.869650 2.353145 6.369960 6.109677 6.724161 0.000000 4.568552 3.351859 2.738367 3.418982 3.923522 2.818417 3.618588 4.187232 2.181368 2.703577 4.869570 3.341224 5.253180 1.092102 4.537378 3.438711 2.902915 3.958137 4.196711 4.339586 4.295350 5.938253 3.601211 5.691142 5.114064 6.133660 1.764252 0.000000 5.784652 4.291327 3.089160 2.727009 2.628087 2.956384 3.390760 4.239759 2.150988 3.698828 4.788667 3.139026 5.370681 1.092645 4.353832 2.993611 4.322458 3.044045 2.794085 3.838505 4.303600 5.850072 3.309684 5.518453 5.495658 6.308813 1.766418 1.753619 0.000000 5.973476 7.360740 5.298505 6.604561 6.304612 3.856503 6.131878 3.404101 3.405312 6.168536 2.147853 2.148527 4.666929 4.666062 1.084230 7.606476 5.887654 7.964951 7.180677 5.784257 7.071860 2.473249 2.472448 5.155773 5.468324 4.702589 4.674325 5.449806 5.210338 0.000000 5.896977 2.543974 3.313341 2.124366 3.262459 4.514199 2.804596 5.686775 4.814094 3.166847 6.870527 6.182688 5.979869 4.101147 7.083751 1.077883 4.484315 2.255405 3.280426 3.787816 2.694588 7.793622 6.691428 5.928250 5.532858 7.050847 4.988572 3.567829 3.634592 8.125924 0.000000 2.372648 2.482867 3.343661 5.162612 6.219877 3.915242 4.542741 4.746884 4.262113 2.124273 5.689173 5.292550 5.140592 4.186392 5.923242 5.153615 1.085684 6.249169 6.783759 5.370366 4.571095 6.488759 5.867963 5.898540 4.445669 5.778032 4.777843 3.296926 4.896072 6.851079 4.610941 0.000000 2.366617 3.208537 2.715686 4.751874 5.504667 2.616727 4.145882 3.461637 2.699223 2.197004 4.156712 3.551867 4.287729 2.959521 4.195074 5.070288 1.086516 5.989343 6.178490 4.750953 4.578566 5.037346 4.139726 5.110680 3.948129 4.898348 3.479981 2.425526 3.870000 5.093397 4.896094 1.793624 0.000000 8.212324 5.178529 5.259847 3.244276 3.309073 5.983313 4.627711 7.220419 5.739341 5.492664 8.105781 6.850209 7.835620 4.650202 7.950113 2.204924 6.631239 1.077715 2.245340 5.268474 4.926976 9.088320 7.012075 7.638075 7.685944 8.915644 5.156403 4.535293 3.747434 8.840066 2.765198 6.804587 6.676817 0.000000 8.512864 6.225065 5.221186 3.150355 2.086600 5.405899 4.460993 6.353208 5.062151 6.067205 6.925891 5.795779 7.091701 4.435903 6.685928 3.268936 7.189004 2.252418 1.079859 4.542609 5.167371 7.798758 5.931469 6.703956 7.327073 8.083080 4.890118 4.936067 3.349005 7.416609 4.324036 7.736352 7.003430 2.753718 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0131,-1.9524,-.3159;-.4234,-2.7565,-.1604;.0174,-.5894,.379;-2.363,-.2697,.776;-2.8501,.9893,.8809;.6861,.6566,.0968;-1.0724,-.5936,1.3529;1.6648,1.1142,.9937;.321,1.3911,-1.0457;.2657,-1.757,-.2984;2.3026,2.3248,.7107;.9916,2.5911,-1.2944;2.0095,.3486,2.2464;-.7812,.9347,-1.9698;1.9744,3.0552,-.4256;-3.1564,-1.0729,.0147;1.4628,-1.7772,-1.2446;-4.2241,-.2985,-.3889;-3.981,.9723,.1816;-.8734,.1608,2.1093;-1.1243,-1.5833,1.8026;3.0681,2.6897,1.3868;.7309,3.1696,-2.1739;1.3064,.5841,3.0532;1.9812,-.7288,2.0839;3.008,.6141,2.5976;-.7556,1.498,-2.9041;-.7181,-.127,-2.2179;-1.7585,1.0929,-1.5075;2.4839,3.9891,-.6349;-2.8804,-2.0973,-.1755;1.3692,-2.6559,-1.8754;1.5586,-.8727,-1.8389;-5.0594,-.6059,-.9964;-4.5826,1.8668,.1177; 0.4874236 0.3006619 0.2360483 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= 540 539 539 540 540 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 1.32681474e-01 7.11735067e-01 -3.58931495e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010769782 -0.001134522 0.004895134 -0.009630921 -0.013991962 0.001445493 0.000617850 -0.001693892 -0.000690535 0.007548858 -0.009004651 0.002498906 0.004803270 0.017200171 0.007565683 0.001298517 0.004570520 -0.000450119 0.000965910 -0.001888229 0.011376848 0.001219019 -0.000815575 0.002847243 -0.001494854 -0.000718537 -0.002770817 0.005242847 0.005260020 -0.003056751 0.003686052 0.002334418 0.002931309 -0.000975751 0.003197744 -0.004138947 0.001732686 -0.001935503 0.003202774 -0.002884422 -0.001181777 -0.002792974 0.002431933 0.004595111 -0.000858191 -0.001360135 -0.012170641 -0.004333860 -0.005038451 0.000846697 -0.009096970 -0.006665400 -0.000406004 -0.004050859 -0.012283738 0.006725153 -0.005568375 0.000218914 0.000872954 -0.000491312 0.000253327 -0.001716837 -0.001470723 0.000900994 0.000304768 0.000873967 -0.000372863 0.000513346 -0.001045457 -0.001892098 0.000327904 0.001233185 -0.000756129 -0.001636151 -0.001038856 0.001723153 0.000752789 0.000420249 0.000405465 0.001110333 -0.001610878 0.000510766 -0.001797775 0.000903542 -0.001709505 0.000099349 0.001369325 0.000745398 0.001396517 -0.000285448 0.001708581 -0.000297470 0.000267355 -0.000572936 -0.000933536 0.001217858 -0.000081816 0.000711554 0.001175100 -0.000695529 -0.000367164 -0.000501213 -0.000368773 0.000870880 0.000028313 0.017200171 0.004286939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.07434191074 -1243.07434382435 -0.000001913607 -1243.07434381161 0.000000012737 -1243.07434384943 -0.000000037818 -1243.07434385237 -0.000000002939 -1243.07434385267 -0.000000000302 -1243.07434385274 -0.000000000072 -1243.07434385285 -0.000000000108 -1243.07434385274 0.000000000112 -1243.07434385 9 1.238650312089e+03 -6.143751348717e+03 2.047586842479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT38282.700S 2022-11-11T21:41:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.044268 -0.302497 0.313715 0.200202 -0.160759 -0.684152 -0.035621 0.267693 0.034653 0.081688 -0.062451 0.086674 -0.571066 -0.527635 -0.241043 -0.155727 -0.574463 -0.121364 -0.208994 0.183961 0.192474 0.118153 0.118922 0.174039 0.169661 0.149296 0.149291 0.146722 0.198702 0.125810 0.164242 0.235416 0.238687 0.125000 0.126501 -0.00000 -101.55465 -19.11659 -14.39665 -14.36972 -14.33539 -10.30187 -10.26359 -10.24975 -10.22602 -10.21021 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18370 -10.17772 -10.17695 -10.17272 -9.46899 -7.23391 -7.22365 -7.22334 -1.07419 -1.05878 -0.97177 -0.87590 -0.87010 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51803 -0.50007 -0.48927 -0.47000 -0.46139 -0.46069 -0.44729 -0.44415 -0.43939 -0.43758 -0.42871 -0.42237 -0.41966 -0.41576 -0.41189 -0.40399 -0.39471 -0.38900 -0.36501 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04730 -0.03166 -0.02553 -0.00792 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03381 0.04110 0.04397 0.04531 0.04778 0.05344 0.05404 0.06038 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09435 0.10305 0.10571 0.10699 0.10858 0.11474 0.12059 0.12395 0.12656 0.13349 0.13373 0.13882 0.14104 0.14551 0.14636 0.15286 0.15617 0.15733 0.16246 0.16298 0.16721 0.16976 0.17429 0.18018 0.18226 0.18420 0.18639 0.19105 0.19174 0.19275 0.19611 0.19805 0.20150 0.20366 0.20517 0.21095 0.21338 0.21744 0.21964 0.22152 0.22644 0.22835 0.23151 0.23378 0.23910 0.24184 0.24757 0.24941 0.25390 0.25633 0.26006 0.26449 0.26559 0.27359 0.28179 0.28435 0.28891 0.29012 0.29308 0.29874 0.30162 0.31010 0.31442 0.31641 0.32207 0.32516 0.33133 0.33656 0.34028 0.34313 0.35399 0.35628 0.36053 0.36621 0.37455 0.38529 0.38883 0.39124 0.39578 0.40664 0.40987 0.42019 0.42135 0.43167 0.44224 0.44597 0.45274 0.47180 0.47870 0.48894 0.49266 0.49411 0.50167 0.50878 0.51991 0.52325 0.53515 0.54329 0.54549 0.55325 0.55555 0.56279 0.57186 0.57737 0.58454 0.58698 0.60153 0.61250 0.61416 0.61884 0.62596 0.63989 0.64371 0.64938 0.65556 0.65740 0.66357 0.66538 0.68034 0.68204 0.68353 0.69023 0.69966 0.70660 0.71114 0.71619 0.71796 0.72224 0.72475 0.72999 0.73716 0.74261 0.74935 0.75948 0.76281 0.77086 0.77455 0.77885 0.78766 0.79771 0.80817 0.82089 0.82828 0.83227 0.83300 0.84187 0.85600 0.86575 0.87132 0.87728 0.88464 0.89282 0.90933 0.91865 0.92672 0.93505 0.94237 0.94998 0.96381 0.96728 0.98023 0.99413 0.99690 1.00962 1.01108 1.01815 1.02834 1.03203 1.04451 1.04845 1.05974 1.07105 1.07493 1.08069 1.10718 1.11154 1.12350 1.12890 1.13415 1.14494 1.16795 1.19223 1.21419 1.22161 1.23197 1.24923 1.26707 1.27213 1.27336 1.29693 1.30565 1.32703 1.33608 1.34408 1.34932 1.36458 1.39051 1.39919 1.40416 1.43668 1.44986 1.46811 1.47331 1.47941 1.49994 1.51079 1.51381 1.52877 1.53716 1.53964 1.54670 1.55647 1.56597 1.56848 1.57719 1.58629 1.59069 1.59337 1.60910 1.61815 1.62709 1.63630 1.64329 1.65955 1.67125 1.67853 1.67946 1.69351 1.70574 1.70974 1.72191 1.72790 1.74256 1.74912 1.76043 1.76585 1.77040 1.78950 1.79118 1.79569 1.81522 1.81660 1.81858 1.83567 1.84685 1.85918 1.86807 1.88288 1.89973 1.90229 1.91813 1.91908 1.93186 1.93718 1.94468 1.95419 1.95978 1.97873 1.99123 1.99801 2.01522 2.03388 2.05178 2.05519 2.06667 2.08264 2.09320 2.11737 2.12863 2.14428 2.16287 2.18416 2.18632 2.20834 2.22047 2.23230 2.24706 2.25958 2.27980 2.28354 2.30554 2.31481 2.33734 2.35524 2.38407 2.39287 2.40549 2.41314 2.43917 2.45293 2.46389 2.46462 2.47458 2.48681 2.48981 2.49541 2.50810 2.52468 2.54487 2.56539 2.56966 2.58123 2.58469 2.59523 2.60902 2.61887 2.63115 2.64594 2.65425 2.68036 2.68864 2.69671 2.69987 2.70336 2.70422 2.72523 2.73427 2.75207 2.75745 2.76613 2.76857 2.77696 2.78028 2.79972 2.80876 2.81767 2.82639 2.83351 2.83979 2.85181 2.85726 2.87173 2.89010 2.90914 2.92195 2.93290 2.94025 2.97209 2.99928 3.00836 3.02170 3.03408 3.04841 3.06274 3.08244 3.11436 3.14247 3.16423 3.19390 3.21549 3.22311 3.24542 3.27868 3.30944 3.33302 3.36470 3.41020 3.42431 3.43373 3.46973 3.49389 3.56098 3.57557 3.60808 3.66320 3.68423 3.70384 3.71768 3.78375 3.78683 3.81178 3.82850 3.83159 3.84937 3.87627 3.90920 3.92721 4.01401 4.02708 4.08031 4.08698 4.10883 4.11645 4.15118 4.16924 4.24603 4.33078 4.35095 4.63046 4.83728 4.85015 5.00902 5.05489 5.12255 5.24785 5.43080 5.79738 9.82476 23.61003 23.80982 23.82208 23.86630 23.91407 23.92139 23.94315 23.98097 24.00056 24.01088 24.07720 24.09642 24.17903 24.17944 25.96696 26.12195 26.56116 35.52937 35.57255 35.59846 50.02656 215.82926 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.039066 -0.302682 0.310100 0.203420 -0.173568 -0.692652 -0.039264 0.320735 0.006584 0.055944 -0.082801 0.091997 -0.581058 -0.515947 -0.241133 -0.153666 -0.548527 -0.129544 -0.210583 0.188933 0.192497 0.120612 0.119469 0.175846 0.170949 0.150905 0.147113 0.148946 0.198910 0.127619 0.170406 0.235709 0.238979 0.126666 0.130022 -0.00000 1.61499455e-01 7.13876374e-01 -3.89499089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4105 1.8145 -0.9900 2.1074 -120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541 -0.6855 -6.5813 7.2668 5.9043 6.1269 -2.1541 -24.8590 23.9028 0.3072 11.8764 10.3460 -6.8717 14.1121 -11.3036 -14.0603 8.4759 -3644.2753 -2122.9504 -953.5299 -3.1690 143.7134 27.3629 -27.0008 -0.6543 -2.1279 -923.0293 -801.7923 -479.5949 10.7816 -0.4640 0.7174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0743439 4.276E-9 8.246E-6 -0.7560651,-4.7641177,5.5201828,4.4876126,4.4922814,-1.4455638 C01 [X(C14H16Cl1N3O1)] 0.154998 0.7151164 -0.3898657 -0.000000968 -0.000000109 -0.000005346 -0.000011647 -0.000030686 0.000000017 0.000010497 -0.000017501 -0.000003143 0.000005459 -0.000015913 0.000013992 -0.000010336 0.000000256 0.000008553 0.000007380 -0.000003269 0.000000715 -0.000010896 0.000006150 -0.000010204 0.000001196 -0.000004747 0.000003164 -0.000002489 0.000001581 -0.000010548 0.000006935 0.000044348 -0.000001659 -0.000000296 0.000004251 0.000002857 -0.000004478 0.000001964 -0.000002625 -0.000004908 0.000003200 -0.000005223 0.000005093 0.000002167 0.000006390 0.000002646 0.000002974 0.000000698 0.000009884 0.000002033 -0.000018390 0.000012921 -0.000005794 0.000015037 -0.000011198 -0.000014891 0.000002316 0.000012123 0.000021646 0.000001153 0.000001886 0.000003332 -0.000000383 0.000003980 0.000001527 0.000011016 -0.000000294 0.000001101 0.000001252 -0.000000408 -0.000000470 -0.000001694 -0.000000912 0.000002731 0.000003260 -0.000001188 0.000000572 0.000002214 0.000003944 -0.000002314 0.000000332 -0.000002255 -0.000000333 -0.000003115 -0.000003068 -0.000000772 -0.000001133 -0.000001384 0.000000131 -0.000001272 -0.000000183 0.000001118 -0.000000278 -0.000009895 -0.000000537 0.000002065 -0.000002982 0.000000367 -0.000003304 -0.000002600 0.000000919 -0.000004148 0.000000109 -0.000003130 -0.000000026 -0.000001671 -0.000001901 -0.000002541 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0178,-1.9157,-.2699;-.4073,-2.773,-.1526;-.0069,-.5976,.3849;-2.3965,-.3139,.7525;-2.9044,.9376,.8475;.6457,.6579,.1066;-1.108,-.6158,1.3458;1.6063,1.1335,1.0136;.2829,1.3831,-1.0425;.2677,-1.7632,-.2857;2.2286,2.353,.7343;.9377,2.5926,-1.2871;1.948,.3771,2.2728;-.801,.9067,-1.9782;1.9026,3.0747,-.4082;-3.1682,-1.1317,-.0156;1.4762,-1.7676,-1.2176;-4.2429,-.3753,-.4343;-4.0264,.9009,.1348;-.9298,.1439,2.1021;-1.1498,-1.6048,1.798;2.9801,2.7319,1.4183;.6785,3.1643,-2.1715;1.2317,.6041,3.0704;1.9384,-.701,2.1135;2.9379,.6592,2.635;-.773,1.4674,-2.9139;-.7184,-.1546,-2.2221;-1.7861,1.051,-1.5281;2.4,4.0157,-.6144;-2.874,-2.1522,-.1991;1.4038,-2.6496,-1.8465;1.565,-.8636,-1.8136;-5.066,-.6976,-1.0508;-4.6411,1.7856,.0609; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization metazachlor CONF2 gas EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0179,-1.9157,-.2699;-.4073,-2.773,-.1526;-.0069,-.5976,.3849;-2.3965,-.3139,.7525;-2.9044,.9376,.8475;.6457,.6579,.1066;-1.108,-.6158,1.3458;1.6063,1.1335,1.0136;.2829,1.3831,-1.0425;.2677,-1.7632,-.2857;2.2286,2.353,.7343;.9377,2.5926,-1.2871;1.948,.3771,2.2728;-.801,.9067,-1.9782;1.9026,3.0747,-.4082;-3.1682,-1.1317,-.0156;1.4762,-1.7676,-1.2176;-4.2429,-.3753,-.4343;-4.0264,.9009,.1348;-.9298,.1439,2.1021;-1.1498,-1.6048,1.798;2.9801,2.7319,1.4183;.6785,3.1643,-2.1715;1.2317,.6041,3.0704;1.9384,-.701,2.1135;2.9379,.6592,2.635;-.773,1.4674,-2.9139;-.7184,-.1546,-2.2221;-1.7861,1.051,-1.5281;2.4,4.0157,-.6144;-2.874,-2.1522,-.1991;1.4038,-2.6496,-1.8465;1.565,-.8636,-1.8136;-5.066,-.6976,-1.0508;-4.6411,1.7856,.0609; Optimization metazachlor CONF2 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor/gas/CONF2/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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8157 1.2219 1.442 1.4616 1.3725 1.354 1.4503 1.3617 1.3297 1.4042 1.4064 1.0867 1.0883 1.3973 1.5081 1.397 1.509 1.526 1.3901 1.0845 1.3914 1.0845 1.0958 1.0899 1.0912 1.0912 1.0921 1.0926 1.0842 1.3793 1.0779 1.0857 1.0865 1.414 1.0777 1.0799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 79.9333 -98.6249 -105.9211 75.5207 86.5426 -31.978 -152.3777 -87.9677 153.5117 33.1119 -170.6531 9.8274 3.5536 -175.9659 175.8404 0.6319 -98.6331 21.2781 140.6836 75.7805 -164.3082 -44.9027 -0.527 178.5323 -175.2824 3.7769 -0.4915 179.0748 -179.8259 -1.1012 -1.3077 177.417 -179.7216 1.7903 1.7697 -176.7185 0.1233 -179.4184 -178.6197 1.8386 -83.2584 37.0672 157.7835 95.4395 -144.235 -23.5187 -1.0646 179.5518 177.4526 -1.931 -166.696 -45.7511 73.8278 14.8477 135.7926 -104.6285 -101.9338 14.7387 138.3546 77.5981 -165.7294 -42.1135 0.5484 -179.5394 -179.9135 -0.0013 -0.0615 -179.9738 179.3176 -0.5946 0.1972 -179.2419 -178.6988 1.862 0.1895 -179.3277 179.6218 0.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00086 0.00262 0.00485 0.00820 0.00910 0.01085 0.01211 0.01446 0.01639 0.01691 0.01870 0.01909 0.02141 0.02340 0.02410 0.02452 0.02675 0.02753 0.03170 0.04331 0.05108 0.05235 0.05357 0.05562 0.05662 0.05873 0.05948 0.06050 0.07114 0.07807 0.08953 0.09335 0.09496 0.10428 0.11129 0.11334 0.12077 0.12113 0.12392 0.12437 0.12590 0.13813 0.14193 0.14620 0.14789 0.15341 0.15633 0.18400 0.18864 0.19246 0.19338 0.19409 0.19541 0.20724 0.21452 0.22061 0.22466 0.23574 0.24296 0.25131 0.25365 0.26102 0.30265 0.30430 0.30728 0.31024 0.32775 0.33353 0.33417 0.33806 0.34321 0.34385 0.34447 0.34827 0.35096 0.35239 0.35351 0.35462 0.35509 0.35663 0.36155 0.36337 0.37101 0.37297 0.37734 0.39191 0.40761 0.42072 0.43732 0.45411 0.46006 0.47151 0.47903 0.50292 0.52273 0.55446 0.56710 0.79857 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00065190 0.00000076 0.00000073 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.43114 2.30899 2.72503 2.76199 2.59369 2.55876 2.74058 2.57321 2.51281 2.65349 2.65775 2.05359 2.05652 2.64050 2.84992 2.63986 2.85168 2.88381 2.62693 2.04946 2.62936 2.04938 2.07076 2.05959 2.06213 2.06206 2.06377 2.06480 2.04890 2.60645 2.03690 2.05165 2.05322 2.67203 2.03659 2.04064 2.06993 2.15866 2.05030 2.09091 1.96283 2.22591 1.82696 2.07122 2.08275 2.12893 1.97990 1.90205 1.88961 1.85969 1.90189 1.93100 2.06140 2.12286 2.09871 2.05850 2.12834 2.09604 2.13897 2.09625 2.04793 2.10941 2.07995 2.09380 2.11113 2.07963 2.09237 1.93453 1.95203 1.93153 1.88140 1.87318 1.88838 1.92949 1.97242 1.92884 1.88173 1.88442 1.86350 2.09664 2.09367 2.09288 1.85823 2.10591 2.31889 1.93255 1.86786 1.85959 1.87895 1.97937 1.94295 1.82706 2.22023 2.23585 1.94964 2.08787 2.24565 1.39510 -1.72133 -1.84867 1.31808 1.51045 -0.55812 -2.65949 -1.53533 2.67928 0.57791 -2.97846 0.17152 0.06202 -3.07118 3.06899 0.01103 -1.72147 0.37137 2.45539 1.32262 -2.86772 -0.78370 -0.00920 3.11598 -3.05926 0.06592 -0.00858 3.12545 -3.13855 -0.01922 -0.02282 3.09651 -3.13673 0.03125 0.03089 -3.08432 0.00215 -3.13144 -3.11750 0.03209 -1.45313 0.64694 2.75384 1.66573 -2.51738 -0.41048 -0.01858 3.13377 3.09713 -0.03370 -2.90939 -0.79851 1.28854 0.25914 2.37003 -1.82611 -1.77908 0.25724 2.41474 1.35434 -2.89252 -0.73502 0.00957 -3.13355 -3.14008 -0.00002 -0.00107 -3.14113 3.12968 -0.01038 0.00344 -3.12836 -3.11888 0.03250 0.00331 -3.12986 3.13499 0.00183 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 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0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00011 0.00005 -0.00018 -0.00024 -0.00011 -0.00004 -0.00004 0.00002 3.43110 2.30904 2.72505 2.76202 2.59363 2.55880 2.74057 2.57323 2.51279 2.65348 2.65779 2.05360 2.05654 2.64052 2.84992 2.63985 2.85167 2.88381 2.62692 2.04947 2.62939 2.04938 2.07078 2.05957 2.06215 2.06207 2.06377 2.06481 2.04890 2.60644 2.03690 2.05165 2.05324 2.67207 2.03659 2.04064 2.06989 2.15866 2.05036 2.09082 1.96280 2.22601 1.82698 2.07123 2.08274 2.12893 1.97994 1.90197 1.88965 1.85965 1.90199 1.93095 2.06140 2.12292 2.09865 2.05850 2.12833 2.09605 2.13899 2.09622 2.04794 2.10941 2.07994 2.09381 2.11113 2.07963 2.09238 1.93445 1.95210 1.93154 1.88146 1.87319 1.88831 1.92952 1.97246 1.92881 1.88173 1.88440 1.86347 2.09664 2.09367 2.09287 1.85824 2.10598 2.31882 1.93260 1.86791 1.85963 1.87892 1.97932 1.94289 1.82706 2.22020 2.23587 1.94963 2.08790 2.24563 1.39491 -1.72138 -1.84866 1.31823 1.51070 -0.55780 -2.65908 -1.53526 2.67942 0.57815 -2.97851 0.17153 0.06216 -3.07099 3.06875 0.01104 -1.72168 0.37106 2.45505 1.32210 -2.86834 -0.78436 -0.00928 3.11614 -3.05905 0.06637 -0.00852 3.12544 -3.13842 -0.01922 -0.02282 3.09637 -3.13684 0.03129 0.03092 -3.08413 0.00212 -3.13148 -3.11740 0.03219 -1.45563 0.64451 2.75138 1.66310 -2.51994 -0.41308 -0.01862 3.13375 3.09695 -0.03387 -2.90911 -0.79817 1.28884 0.25958 2.37052 -1.82565 -1.77940 0.25699 2.41436 1.35397 -2.89283 -0.73546 0.00961 -3.13354 -3.14005 -0.00001 -0.00107 -3.14111 3.12967 -0.01037 0.00355 -3.12831 -3.11906 0.03225 0.00320 -3.12990 3.13495 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.004585 0.000652 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.556543e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1614.4840758728 35 35 35 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 -0.0442255767 0.000000 3.532757 0.000000 3.363786 2.276311 0.000000 5.738098 3.289817 2.434297 0.000000 6.668058 4.583040 3.311579 1.354038 0.000000 3.520281 3.598155 1.442024 3.258243 3.637314 0.000000 4.617672 2.718365 1.461583 1.450255 2.426623 2.496672 0.000000 3.596811 4.546975 2.448297 4.264445 4.518025 1.404167 3.246243 0.000000 4.354190 4.305925 2.458555 3.644293 3.732206 1.406422 3.410920 2.457945 0.000000 2.754408 1.221866 1.372522 3.205650 4.317526 2.481637 2.423009 3.445409 3.236075 0.000000 4.455646 5.831793 3.718210 5.338900 5.325742 2.402699 4.507852 1.397292 2.807773 4.672093 0.000000 5.068203 5.646700 3.723567 4.870758 4.696470 2.402254 4.627210 2.805268 1.396952 4.519372 2.410412 0.000000 3.587011 4.620921 2.887140 4.654358 5.088341 2.543082 3.344307 1.508112 3.843952 3.734994 2.519888 4.313035 0.000000 5.046555 4.126437 2.911639 3.390009 3.522765 2.549731 3.668963 3.846752 1.509046 3.336913 4.315991 2.518487 5.090020 0.000000 5.115318 6.292500 4.214295 5.595677 5.408394 2.772297 5.075430 2.424358 2.426364 5.108110 1.390109 1.391398 3.803507 3.804518 0.000000 6.240701 3.214822 3.231028 1.361683 2.257540 4.214593 2.522633 5.383858 4.391851 3.503882 6.467621 5.687244 5.804146 3.689212 6.599994 0.000000 1.815683 2.385872 2.477172 4.581703 5.547306 2.885551 3.817813 3.662152 3.373672 1.526044 4.621170 4.393913 4.123712 3.593904 4.927940 4.839371 0.000000 7.424142 4.532080 4.320205 2.195776 2.271179 5.025699 3.613009 6.211741 4.893269 4.721626 7.119596 6.031024 6.798601 3.984156 7.047640 1.379272 5.938003 0.000000 7.597274 5.165044 4.297054 2.124607 1.329722 4.678476 3.504824 5.705622 4.493196 5.070877 6.449269 5.433777 6.366993 3.855959 6.338247 2.211422 6.263289 1.413977 0.000000 5.044988 3.723554 2.085736 2.045032 2.470435 2.593850 1.086712 2.931861 3.590906 3.282173 4.089748 4.579300 2.892233 4.152958 4.786754 3.334969 4.523576 4.204676 3.745948 0.000000 4.662824 2.391814 2.077898 2.076942 3.232052 3.347278 1.088266 3.963536 4.364477 2.525120 5.311213 5.611919 3.708039 4.548511 6.006809 2.754427 4.001988 4.007751 4.161675 1.788558 0.000000 4.944811 6.651734 4.590766 6.215121 6.178385 3.386969 5.284428 2.146149 3.892292 5.519648 1.084527 3.392690 2.709323 5.400393 2.148175 7.401643 5.427244 8.078228 7.354672 4.738381 6.000587 0.000000 5.907184 6.364380 4.599590 5.486597 5.187398 3.387143 5.463700 3.889725 2.145613 5.291965 3.391868 1.084484 5.397388 2.706066 2.148431 6.156260 5.086250 6.305993 5.707722 5.474703 6.468655 4.286168 0.000000 4.549438 4.947667 3.192234 4.402217 4.707460 3.021687 3.152328 2.156624 4.292257 4.218697 3.083766 4.798819 1.095797 5.450886 4.319063 5.647632 4.906314 6.573707 6.029414 2.412812 3.488589 3.211468 5.859874 0.000000 2.884596 3.863973 2.604353 4.559940 5.266920 2.746873 3.142800 2.164571 4.128505 3.110528 3.363529 4.838750 1.089887 5.179833 4.540479 5.549350 3.528018 6.693659 6.485362 2.990060 3.233131 3.654219 5.906681 1.765973 0.000000 3.882629 5.544491 3.913351 5.739917 6.115995 3.412800 4.433687 2.151034 4.593186 4.639913 2.642825 4.808527 1.091234 5.943253 4.020840 6.893289 4.782092 7.877472 7.403462 3.938115 4.747203 2.403728 5.872195 1.761749 1.766758 0.000000 5.727719 5.073357 3.966498 4.387617 4.355638 3.433859 4.753638 4.604133 2.150361 4.292701 4.806583 2.615123 5.957718 1.091196 4.002584 4.570790 4.289745 4.645821 4.494496 5.190007 5.637587 5.869650 2.353145 6.369960 6.109677 6.724161 0.000000 4.568552 3.351859 2.738367 3.418982 3.923522 2.818417 3.618588 4.187232 2.181368 2.703577 4.869570 3.341224 5.253180 1.092102 4.537378 3.438711 2.902915 3.958137 4.196711 4.339586 4.295350 5.938253 3.601211 5.691142 5.114064 6.133660 1.764252 0.000000 5.784652 4.291327 3.089160 2.727009 2.628087 2.956384 3.390760 4.239759 2.150988 3.698828 4.788667 3.139026 5.370681 1.092645 4.353832 2.993611 4.322458 3.044045 2.794085 3.838505 4.303600 5.850072 3.309684 5.518453 5.495658 6.308813 1.766418 1.753619 0.000000 5.973476 7.360740 5.298505 6.604561 6.304612 3.856503 6.131878 3.404101 3.405312 6.168536 2.147853 2.148527 4.666929 4.666062 1.084230 7.606476 5.887654 7.964951 7.180677 5.784257 7.071860 2.473249 2.472448 5.155773 5.468324 4.702589 4.674325 5.449806 5.210338 0.000000 5.896977 2.543974 3.313341 2.124366 3.262459 4.514199 2.804596 5.686775 4.814094 3.166847 6.870527 6.182688 5.979869 4.101147 7.083751 1.077883 4.484315 2.255405 3.280426 3.787816 2.694588 7.793622 6.691428 5.928250 5.532858 7.050847 4.988572 3.567829 3.634592 8.125924 0.000000 2.372648 2.482867 3.343661 5.162612 6.219877 3.915242 4.542741 4.746884 4.262113 2.124273 5.689173 5.292550 5.140592 4.186392 5.923242 5.153615 1.085684 6.249169 6.783759 5.370366 4.571095 6.488759 5.867963 5.898540 4.445669 5.778032 4.777843 3.296926 4.896072 6.851079 4.610941 0.000000 2.366617 3.208537 2.715686 4.751874 5.504667 2.616727 4.145882 3.461637 2.699223 2.197004 4.156712 3.551867 4.287729 2.959521 4.195074 5.070288 1.086516 5.989343 6.178490 4.750953 4.578566 5.037346 4.139726 5.110680 3.948129 4.898348 3.479981 2.425526 3.870000 5.093397 4.896094 1.793624 0.000000 8.212324 5.178529 5.259847 3.244276 3.309073 5.983313 4.627711 7.220419 5.739341 5.492664 8.105781 6.850209 7.835620 4.650202 7.950113 2.204924 6.631239 1.077715 2.245340 5.268474 4.926976 9.088320 7.012075 7.638075 7.685944 8.915644 5.156403 4.535293 3.747434 8.840066 2.765198 6.804587 6.676817 0.000000 8.512864 6.225065 5.221186 3.150355 2.086600 5.405899 4.460993 6.353208 5.062151 6.067205 6.925891 5.795779 7.091701 4.435903 6.685928 3.268936 7.189004 2.252418 1.079859 4.542609 5.167371 7.798758 5.931469 6.703956 7.327073 8.083080 4.890118 4.936067 3.349005 7.416609 4.324036 7.736352 7.003430 2.753718 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0131,-1.9524,-.3159;-.4234,-2.7565,-.1604;.0174,-.5894,.379;-2.363,-.2697,.776;-2.8501,.9893,.8809;.6861,.6566,.0968;-1.0724,-.5936,1.3529;1.6648,1.1142,.9937;.321,1.3911,-1.0457;.2657,-1.757,-.2984;2.3026,2.3248,.7107;.9916,2.5911,-1.2944;2.0095,.3486,2.2464;-.7812,.9347,-1.9698;1.9744,3.0552,-.4256;-3.1564,-1.0729,.0147;1.4628,-1.7772,-1.2446;-4.2241,-.2985,-.3889;-3.981,.9723,.1816;-.8734,.1608,2.1093;-1.1243,-1.5833,1.8026;3.0681,2.6897,1.3868;.7309,3.1696,-2.1739;1.3064,.5841,3.0532;1.9812,-.7288,2.0839;3.008,.6141,2.5976;-.7556,1.498,-2.9041;-.7181,-.127,-2.2179;-1.7585,1.0929,-1.5075;2.4839,3.9891,-.6349;-2.8804,-2.0973,-.1755;1.3692,-2.6559,-1.8754;1.5586,-.8727,-1.8389;-5.0594,-.6059,-.9964;-4.5826,1.8668,.1177; 0.4874236 0.3006619 0.2360483 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434385274 -1243.07434385 1 1.238650313155e+03 -6.143751350770e+03 2.047586843466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D+02 4.67D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 5.46D+01 1.42D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 4.75D-01 6.15D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 2.39D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 6.37D-06 2.41D-04. 100 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.04D-09 6.25D-06. 36 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.16D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.40D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 664 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.147 11.601 200.141 22.106 -4.517 168.059 300.899 23.821 321.818 48.408 -6.841 275.007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24881S 2022-11-11T22:33:25.000 -101.55465 -19.11659 -14.39665 -14.36972 -14.33539 -10.30187 -10.26359 -10.24975 -10.22602 -10.21021 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18370 -10.17772 -10.17695 -10.17272 -9.46899 -7.23391 -7.22365 -7.22334 -1.07419 -1.05878 -0.97177 -0.87590 -0.87010 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51803 -0.50007 -0.48927 -0.47000 -0.46139 -0.46069 -0.44729 -0.44415 -0.43939 -0.43758 -0.42871 -0.42237 -0.41966 -0.41576 -0.41189 -0.40399 -0.39471 -0.38900 -0.36501 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04730 -0.03166 -0.02553 -0.00792 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03381 0.04110 0.04397 0.04531 0.04778 0.05344 0.05404 0.06038 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09435 0.10305 0.10571 0.10699 0.10858 0.11474 0.12059 0.12395 0.12656 0.13349 0.13373 0.13882 0.14104 0.14551 0.14636 0.15286 0.15617 0.15733 0.16246 0.16298 0.16721 0.16976 0.17429 0.18018 0.18226 0.18420 0.18639 0.19105 0.19174 0.19275 0.19611 0.19805 0.20150 0.20366 0.20517 0.21095 0.21338 0.21744 0.21964 0.22152 0.22644 0.22835 0.23151 0.23378 0.23910 0.24184 0.24757 0.24941 0.25390 0.25633 0.26006 0.26449 0.26559 0.27359 0.28179 0.28435 0.28891 0.29012 0.29308 0.29874 0.30162 0.31010 0.31442 0.31641 0.32207 0.32516 0.33133 0.33656 0.34028 0.34313 0.35399 0.35628 0.36053 0.36621 0.37455 0.38529 0.38883 0.39124 0.39578 0.40664 0.40987 0.42019 0.42135 0.43167 0.44224 0.44597 0.45274 0.47180 0.47870 0.48894 0.49266 0.49411 0.50167 0.50878 0.51991 0.52325 0.53515 0.54329 0.54549 0.55325 0.55555 0.56279 0.57186 0.57737 0.58454 0.58698 0.60153 0.61250 0.61416 0.61884 0.62596 0.63989 0.64371 0.64938 0.65556 0.65740 0.66357 0.66538 0.68034 0.68204 0.68353 0.69023 0.69966 0.70660 0.71114 0.71619 0.71796 0.72224 0.72475 0.72999 0.73716 0.74261 0.74935 0.75948 0.76281 0.77086 0.77455 0.77885 0.78766 0.79771 0.80817 0.82089 0.82828 0.83227 0.83300 0.84187 0.85600 0.86575 0.87132 0.87728 0.88464 0.89282 0.90933 0.91865 0.92672 0.93505 0.94237 0.94998 0.96381 0.96728 0.98023 0.99413 0.99690 1.00962 1.01108 1.01815 1.02834 1.03203 1.04451 1.04845 1.05974 1.07105 1.07493 1.08069 1.10718 1.11154 1.12350 1.12890 1.13415 1.14494 1.16795 1.19223 1.21419 1.22161 1.23197 1.24923 1.26707 1.27213 1.27336 1.29693 1.30565 1.32703 1.33608 1.34408 1.34932 1.36458 1.39051 1.39919 1.40416 1.43668 1.44986 1.46811 1.47331 1.47941 1.49994 1.51079 1.51381 1.52877 1.53716 1.53964 1.54670 1.55647 1.56597 1.56848 1.57719 1.58629 1.59069 1.59337 1.60910 1.61815 1.62709 1.63630 1.64329 1.65955 1.67125 1.67853 1.67946 1.69351 1.70574 1.70974 1.72191 1.72790 1.74256 1.74912 1.76043 1.76585 1.77040 1.78950 1.79118 1.79569 1.81522 1.81660 1.81858 1.83567 1.84685 1.85918 1.86807 1.88288 1.89973 1.90229 1.91813 1.91908 1.93186 1.93718 1.94468 1.95419 1.95978 1.97873 1.99123 1.99801 2.01522 2.03388 2.05178 2.05519 2.06667 2.08264 2.09320 2.11737 2.12863 2.14428 2.16287 2.18416 2.18632 2.20834 2.22047 2.23230 2.24706 2.25958 2.27980 2.28354 2.30554 2.31481 2.33734 2.35524 2.38407 2.39287 2.40549 2.41314 2.43917 2.45293 2.46389 2.46462 2.47458 2.48681 2.48981 2.49541 2.50810 2.52468 2.54487 2.56539 2.56966 2.58123 2.58469 2.59523 2.60902 2.61887 2.63115 2.64594 2.65425 2.68036 2.68864 2.69671 2.69987 2.70336 2.70422 2.72523 2.73427 2.75207 2.75745 2.76613 2.76857 2.77696 2.78028 2.79972 2.80876 2.81767 2.82639 2.83351 2.83979 2.85181 2.85726 2.87173 2.89010 2.90914 2.92195 2.93290 2.94025 2.97209 2.99928 3.00836 3.02170 3.03408 3.04841 3.06274 3.08244 3.11436 3.14247 3.16423 3.19390 3.21549 3.22311 3.24542 3.27868 3.30944 3.33302 3.36470 3.41020 3.42431 3.43373 3.46973 3.49389 3.56098 3.57557 3.60808 3.66320 3.68423 3.70384 3.71768 3.78375 3.78683 3.81178 3.82850 3.83159 3.84937 3.87627 3.90920 3.92721 4.01401 4.02708 4.08031 4.08698 4.10883 4.11645 4.15118 4.16924 4.24603 4.33078 4.35095 4.63046 4.83728 4.85015 5.00902 5.05489 5.12255 5.24785 5.43080 5.79738 9.82476 23.61003 23.80982 23.82208 23.86630 23.91407 23.92139 23.94315 23.98097 24.00056 24.01088 24.07720 24.09642 24.17903 24.17944 25.96696 26.12195 26.56116 35.52937 35.57255 35.59846 50.02656 215.82926 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.039066 -0.302682 0.310100 0.203420 -0.173568 -0.692652 -0.039264 0.320735 0.006584 0.055944 -0.082801 0.091997 -0.581058 -0.515947 -0.241133 -0.153666 -0.548527 -0.129543 -0.210583 0.188933 0.192497 0.120612 0.119469 0.175846 0.170949 0.150905 0.147113 0.148946 0.198910 0.127619 0.170406 0.235709 0.238979 0.126666 0.130022 -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 Cl O N N N C C C C C C C C C C C C C C 0.039066 -0.302682 0.310100 0.203420 -0.173568 -0.692652 0.342166 0.320735 0.006584 0.055944 0.037811 0.211465 -0.083359 -0.020978 -0.113514 0.016740 -0.073839 -0.002878 -0.080561 -0.00000 1.61498734e-01 7.13875646e-01 -3.89499203e-01 2.13147251e+02 1.16007870e+01 2.00141136e+02 2.21062563e+01 -4.51692508e+00 1.68059481e+02 -5.0305 -2.9428 -0.0010 0.0010 0.0018 1.8333 35.9647 39.3234 51.4496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9530 39.3139 51.4484 69.0745 91.2113 92.3854 105.6967 115.6510 134.2152 149.0763 185.5147 198.9697 221.6307 233.8442 279.3674 309.9407 346.5333 395.5259 422.5617 428.2808 489.8802 508.8035 529.5771 561.1096 568.9538 587.3781 615.2925 634.9499 667.2000 711.6331 756.4144 764.7254 774.6329 784.5338 785.9329 807.9816 867.1298 904.2862 906.1873 906.7654 931.7095 934.6645 939.2502 981.4931 992.2951 1015.5882 1040.3906 1052.9848 1053.6630 1061.1685 1065.9137 1074.4439 1104.2057 1129.3560 1177.7646 1201.7633 1213.2065 1233.5490 1271.2638 1282.6045 1294.9853 1309.7827 1316.3557 1323.8391 1366.8724 1410.4731 1417.5794 1418.9065 1424.4130 1426.7654 1463.3729 1464.6527 1472.0328 1476.7480 1489.2243 1494.2738 1495.9662 1507.9768 1515.6268 1548.3611 1628.4031 1630.0763 1721.5641 3021.1667 3041.5120 3086.9475 3098.8566 3103.1496 3110.3285 3112.6608 3125.5827 3158.9268 3167.2506 3168.0408 3183.0559 3184.2952 3228.9602 3250.4200 3267.6040 5.2731 6.6341 4.5154 4.2855 2.7606 4.0380 2.0237 3.3814 1.7003 2.1647 2.7000 7.3773 4.2700 2.8512 5.2133 3.2589 3.0882 2.9919 3.6855 2.5741 3.4137 4.3090 3.1996 5.0314 5.3167 3.9169 5.3560 3.7037 5.8162 5.0267 4.4676 4.7133 1.2258 1.2431 5.0580 6.7199 1.2879 1.3796 2.0670 1.4267 2.2143 2.5567 5.3775 2.6130 1.3203 1.5295 2.2595 1.8489 1.6747 1.5685 2.2449 2.1739 1.7156 1.6857 1.2955 1.2260 1.9030 1.9031 3.7851 1.6445 1.6685 2.3286 6.0236 2.7609 2.8857 1.5619 2.0426 1.2922 1.4773 1.9600 1.5426 1.5543 1.2122 1.8016 1.2986 1.0750 1.1005 1.6528 1.4143 3.9117 6.7428 5.2962 10.1224 1.0477 1.0359 1.0879 1.0991 1.0592 1.1006 1.0578 1.1010 1.0863 1.1088 1.0911 1.1122 1.0968 1.0940 1.0946 1.1064 0.0040 0.0060 0.0070 0.0120 0.0135 0.0203 0.0133 0.0266 0.0180 0.0283 0.0547 0.1721 0.1236 0.0919 0.2397 0.1845 0.2185 0.2758 0.3877 0.2782 0.4827 0.6572 0.5287 0.9333 1.0140 0.7962 1.1947 0.8798 1.5255 1.4998 1.5061 1.6240 0.4334 0.4508 1.8408 2.5848 0.5705 0.6647 1.0001 0.6912 1.1325 1.3160 2.7951 1.4831 0.7659 0.9294 1.4410 1.2079 1.0954 1.0406 1.5028 1.4786 1.2324 1.2667 1.0587 1.0433 1.6503 1.7062 3.6041 1.5940 1.6486 2.3536 6.1497 2.8508 3.1765 1.8308 2.4184 1.5328 1.7660 2.3508 1.9463 1.9645 1.5476 2.3149 1.6968 1.4142 1.4510 2.2144 1.9141 5.5254 10.5345 8.2915 17.6758 5.6344 5.6459 6.1080 6.2185 6.0097 6.2733 6.0381 6.3371 6.3865 6.5534 6.4519 6.6392 6.5528 6.7205 6.8140 6.9605 0.4591 0.5335 0.9402 2.3166 0.3433 1.3394 3.0369 2.4526 1.0061 1.7154 1.4516 1.2012 0.9909 0.3537 0.7867 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF2 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0131,-1.9524,-.3159;-.4234,-2.7565,-.1604;.0174,-.5894,.379;-2.363,-.2697,.776;-2.8501,.9893,.8809;.6861,.6566,.0968;-1.0724,-.5936,1.3529;1.6648,1.1142,.9937;.321,1.3911,-1.0457;.2657,-1.757,-.2984;2.3026,2.3248,.7107;.9916,2.5911,-1.2944;2.0095,.3486,2.2464;-.7812,.9347,-1.9698;1.9744,3.0552,-.4256;-3.1564,-1.0729,.0147;1.4628,-1.7772,-1.2446;-4.2241,-.2985,-.3889;-3.981,.9723,.1816;-.8734,.1608,2.1093;-1.1243,-1.5833,1.8026;3.0681,2.6897,1.3868;.7309,3.1696,-2.1739;1.3064,.5841,3.0532;1.9812,-.7288,2.0839;3.008,.6141,2.5976;-.7556,1.498,-2.9041;-.7181,-.127,-2.2179;-1.7585,1.0929,-1.5075;2.4839,3.9891,-.6349;-2.8804,-2.0973,-.1755;1.3692,-2.6559,-1.8754;1.5586,-.8727,-1.8389;-5.0594,-.6059,-.9964;-4.5826,1.8668,.1177; 0.4874236 0.3006619 0.2360483 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434385267 -1243.07434385287 -0.000000000198 -1243.07434385 2 1.238650312487e+03 -6.143751349507e+03 2.047586842871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT333.100S 2022-11-11T22:34:07.000 -101.55465 -19.11659 -14.39665 -14.36972 -14.33539 -10.30187 -10.26359 -10.24975 -10.22602 -10.21021 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18370 -10.17772 -10.17695 -10.17272 -9.46899 -7.23391 -7.22365 -7.22334 -1.07419 -1.05878 -0.97177 -0.87590 -0.87010 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51803 -0.50007 -0.48927 -0.47000 -0.46139 -0.46069 -0.44729 -0.44415 -0.43939 -0.43758 -0.42871 -0.42237 -0.41966 -0.41576 -0.41189 -0.40399 -0.39471 -0.38900 -0.36501 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04730 -0.03166 -0.02553 -0.00792 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03381 0.04110 0.04397 0.04531 0.04778 0.05344 0.05404 0.06038 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09435 0.10305 0.10571 0.10699 0.10858 0.11474 0.12059 0.12395 0.12656 0.13349 0.13373 0.13882 0.14104 0.14551 0.14636 0.15286 0.15617 0.15733 0.16246 0.16298 0.16721 0.16976 0.17429 0.18018 0.18226 0.18420 0.18639 0.19105 0.19174 0.19275 0.19611 0.19805 0.20150 0.20366 0.20517 0.21095 0.21338 0.21744 0.21964 0.22152 0.22644 0.22835 0.23151 0.23378 0.23910 0.24184 0.24757 0.24941 0.25390 0.25633 0.26006 0.26449 0.26559 0.27359 0.28179 0.28435 0.28891 0.29012 0.29308 0.29874 0.30162 0.31010 0.31442 0.31641 0.32207 0.32516 0.33133 0.33656 0.34028 0.34313 0.35399 0.35628 0.36053 0.36621 0.37455 0.38529 0.38883 0.39124 0.39578 0.40664 0.40987 0.42019 0.42135 0.43167 0.44224 0.44597 0.45274 0.47180 0.47870 0.48894 0.49266 0.49411 0.50167 0.50878 0.51991 0.52325 0.53515 0.54329 0.54549 0.55325 0.55555 0.56279 0.57186 0.57737 0.58454 0.58698 0.60153 0.61250 0.61416 0.61884 0.62596 0.63989 0.64371 0.64938 0.65556 0.65740 0.66357 0.66538 0.68034 0.68204 0.68353 0.69023 0.69966 0.70660 0.71114 0.71619 0.71796 0.72224 0.72475 0.72999 0.73716 0.74261 0.74935 0.75948 0.76281 0.77086 0.77455 0.77885 0.78766 0.79771 0.80817 0.82089 0.82828 0.83227 0.83300 0.84187 0.85600 0.86575 0.87132 0.87728 0.88464 0.89282 0.90933 0.91865 0.92672 0.93505 0.94237 0.94998 0.96381 0.96728 0.98023 0.99413 0.99690 1.00962 1.01108 1.01815 1.02834 1.03203 1.04451 1.04845 1.05974 1.07105 1.07493 1.08069 1.10718 1.11154 1.12350 1.12890 1.13415 1.14494 1.16795 1.19223 1.21419 1.22161 1.23197 1.24923 1.26707 1.27213 1.27336 1.29693 1.30565 1.32703 1.33608 1.34408 1.34932 1.36458 1.39051 1.39919 1.40416 1.43668 1.44986 1.46811 1.47331 1.47941 1.49994 1.51079 1.51381 1.52877 1.53716 1.53964 1.54670 1.55647 1.56597 1.56848 1.57719 1.58629 1.59069 1.59337 1.60910 1.61815 1.62709 1.63630 1.64329 1.65955 1.67125 1.67853 1.67946 1.69351 1.70574 1.70974 1.72191 1.72790 1.74256 1.74912 1.76043 1.76585 1.77040 1.78950 1.79118 1.79569 1.81522 1.81660 1.81858 1.83567 1.84685 1.85918 1.86807 1.88288 1.89973 1.90229 1.91813 1.91908 1.93186 1.93718 1.94468 1.95419 1.95978 1.97873 1.99123 1.99801 2.01522 2.03388 2.05178 2.05519 2.06667 2.08264 2.09320 2.11737 2.12863 2.14428 2.16287 2.18416 2.18632 2.20834 2.22047 2.23230 2.24706 2.25958 2.27980 2.28354 2.30554 2.31481 2.33734 2.35524 2.38407 2.39287 2.40549 2.41314 2.43917 2.45293 2.46389 2.46462 2.47458 2.48681 2.48981 2.49541 2.50810 2.52468 2.54487 2.56539 2.56966 2.58123 2.58469 2.59523 2.60902 2.61887 2.63115 2.64594 2.65425 2.68036 2.68864 2.69671 2.69987 2.70336 2.70422 2.72523 2.73427 2.75207 2.75745 2.76613 2.76857 2.77696 2.78028 2.79972 2.80876 2.81767 2.82639 2.83351 2.83979 2.85181 2.85726 2.87173 2.89010 2.90914 2.92195 2.93290 2.94025 2.97209 2.99928 3.00836 3.02170 3.03408 3.04841 3.06274 3.08244 3.11436 3.14247 3.16423 3.19390 3.21549 3.22311 3.24542 3.27868 3.30944 3.33302 3.36470 3.41020 3.42431 3.43373 3.46973 3.49389 3.56098 3.57557 3.60808 3.66320 3.68423 3.70384 3.71768 3.78375 3.78683 3.81178 3.82850 3.83159 3.84937 3.87627 3.90920 3.92721 4.01401 4.02708 4.08031 4.08698 4.10883 4.11645 4.15118 4.16924 4.24603 4.33078 4.35095 4.63046 4.83728 4.85015 5.00902 5.05489 5.12255 5.24785 5.43080 5.79738 9.82476 23.61003 23.80982 23.82208 23.86630 23.91407 23.92139 23.94315 23.98097 24.00056 24.01088 24.07720 24.09642 24.17903 24.17944 25.96696 26.12195 26.56116 35.52937 35.57255 35.59846 50.02656 215.82926 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.039066 -0.302682 0.310100 0.203420 -0.173568 -0.692652 -0.039264 0.320735 0.006584 0.055944 -0.082801 0.091997 -0.581058 -0.515947 -0.241133 -0.153666 -0.548527 -0.129543 -0.210583 0.188933 0.192497 0.120612 0.119469 0.175846 0.170949 0.150905 0.147113 0.148946 0.198910 0.127619 0.170406 0.235709 0.238979 0.126666 0.130022 -0.00000 0.4105 1.8145 -0.9900 2.1074 -120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541 -0.6855 -6.5813 7.2668 5.9043 6.1269 -2.1541 -24.8590 23.9028 0.3072 11.8764 10.3460 -6.8718 14.1121 -11.3036 -14.0603 8.4759 -3644.2752 -2122.9504 -953.5299 -3.1690 143.7134 27.3629 -27.0008 -0.6543 -2.1279 -923.0293 -801.7923 -479.5949 10.7816 -0.4640 0.7174 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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) GINC-GALAPAGAR APULGAR 2022-11-11T00:00:00.000 0 Wavefunction metazachlor CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0743439 RMSD=5.063e-09 Dipole=0.1549978,0.7151161,-0.3898658 Quadrupole=-0.7560628,-4.7641192,5.520182,4.4876126,4.4922831,-1.4455639 PG=C01 [X(C14H16Cl1N3O1)] 0 3.017849502 -1.9156908985 -0.2698732525 0 -0.4073099676 -2.7729590148 -0.1526377868 0 -0.0068674898 -0.597572332 0.3848847348 0 -2.3964725391 -0.313918615 0.7524840193 0 -2.9043961245 0.9376432073 0.8474856405 0 0.6456581267 0.6578964952 0.1066018605 0 -1.108030642 -0.615825552 1.3457867132 0 1.6063251549 1.1334651934 1.0135964996 0 0.2828839135 1.383085274 -1.042536956 0 0.2677111118 -1.7632108623 -0.2857199435 0 2.228590328 2.3529741434 0.7342946716 0 0.9376569035 2.5925984503 -1.2871300752 0 1.9479733702 0.3770925303 2.272794594 0 -0.8009845194 0.9066843499 -1.9782136626 0 1.9025933326 3.0746546554 -0.4082056232 0 -3.1681818915 -1.1316524887 -0.015601564 0 1.4762057037 -1.7676303641 -1.2175631185 0 -4.2428617098 -0.37526364 -0.4343256807 0 -4.0264185968 0.9008799308 0.1348323575 0 -0.9297850008 0.1439217997 2.102063523 0 -1.1497932988 -1.6048126978 1.7979839151 0 2.9801067165 2.7318686243 1.4182989689 0 0.6784703929 3.1642591124 -2.171512396 0 1.2317277719 0.6041488185 3.0704211507 0 1.9383795394 -0.7010417786 2.1134570929 0 2.9379275144 0.6592344775 2.6349810004 0 -0.7730033289 1.4673921273 -2.9139125784 0 -0.7183579208 -0.1546314877 -2.2220745557 0 -1.7860979473 1.0509838985 -1.528099609 0 2.3999594352 4.0157419408 -0.6144479057 0 -2.8739568288 -2.152234861 -0.1991117972 0 1.403833409 -2.6496211363 -1.8465018714 0 1.5650086565 -0.8635557256 -1.81361612 0 -5.0660091567 -0.6976130743 -1.0507581415 0 -4.6411039974 1.7856383392 0.0609432259 Gaussian 16 11-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0179,-1.9157,-.2699;-.4073,-2.773,-.1526;-.0069,-.5976,.3849;-2.3965,-.3139,.7525;-2.9044,.9376,.8475;.6457,.6579,.1066;-1.108,-.6158,1.3458;1.6063,1.1335,1.0136;.2829,1.3831,-1.0425;.2677,-1.7632,-.2857;2.2286,2.353,.7343;.9377,2.5926,-1.2871;1.948,.3771,2.2728;-.801,.9067,-1.9782;1.9026,3.0747,-.4082;-3.1682,-1.1317,-.0156;1.4762,-1.7676,-1.2176;-4.2429,-.3753,-.4343;-4.0264,.9009,.1348;-.9298,.1439,2.1021;-1.1498,-1.6048,1.798;2.9801,2.7319,1.4183;.6785,3.1643,-2.1715;1.2317,.6041,3.0704;1.9384,-.701,2.1135;2.9379,.6592,2.635;-.773,1.4674,-2.9139;-.7184,-.1546,-2.2221;-1.7861,1.051,-1.5281;2.4,4.0157,-.6144;-2.874,-2.1522,-.1991;1.4038,-2.6496,-1.8465;1.565,-.8636,-1.8136;-5.066,-.6976,-1.0508;-4.6411,1.7856,.0609; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF2 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1614.4840758728 35 35 35 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 -0.0442255767 0.000000 3.532757 0.000000 3.363786 2.276311 0.000000 5.738098 3.289817 2.434297 0.000000 6.668058 4.583040 3.311579 1.354038 0.000000 3.520281 3.598155 1.442024 3.258243 3.637314 0.000000 4.617672 2.718365 1.461583 1.450255 2.426623 2.496672 0.000000 3.596811 4.546975 2.448297 4.264445 4.518025 1.404167 3.246243 0.000000 4.354190 4.305925 2.458555 3.644293 3.732206 1.406422 3.410920 2.457945 0.000000 2.754408 1.221866 1.372522 3.205650 4.317526 2.481637 2.423009 3.445409 3.236075 0.000000 4.455646 5.831793 3.718210 5.338900 5.325742 2.402699 4.507852 1.397292 2.807773 4.672093 0.000000 5.068203 5.646700 3.723567 4.870758 4.696470 2.402254 4.627210 2.805268 1.396952 4.519372 2.410412 0.000000 3.587011 4.620921 2.887140 4.654358 5.088341 2.543082 3.344307 1.508112 3.843952 3.734994 2.519888 4.313035 0.000000 5.046555 4.126437 2.911639 3.390009 3.522765 2.549731 3.668963 3.846752 1.509046 3.336913 4.315991 2.518487 5.090020 0.000000 5.115318 6.292500 4.214295 5.595677 5.408394 2.772297 5.075430 2.424358 2.426364 5.108110 1.390109 1.391398 3.803507 3.804518 0.000000 6.240701 3.214822 3.231028 1.361683 2.257540 4.214593 2.522633 5.383858 4.391851 3.503882 6.467621 5.687244 5.804146 3.689212 6.599994 0.000000 1.815683 2.385872 2.477172 4.581703 5.547306 2.885551 3.817813 3.662152 3.373672 1.526044 4.621170 4.393913 4.123712 3.593904 4.927940 4.839371 0.000000 7.424142 4.532080 4.320205 2.195776 2.271179 5.025699 3.613009 6.211741 4.893269 4.721626 7.119596 6.031024 6.798601 3.984156 7.047640 1.379272 5.938003 0.000000 7.597274 5.165044 4.297054 2.124607 1.329722 4.678476 3.504824 5.705622 4.493196 5.070877 6.449269 5.433777 6.366993 3.855959 6.338247 2.211422 6.263289 1.413977 0.000000 5.044988 3.723554 2.085736 2.045032 2.470435 2.593850 1.086712 2.931861 3.590906 3.282173 4.089748 4.579300 2.892233 4.152958 4.786754 3.334969 4.523576 4.204676 3.745948 0.000000 4.662824 2.391814 2.077898 2.076942 3.232052 3.347278 1.088266 3.963536 4.364477 2.525120 5.311213 5.611919 3.708039 4.548511 6.006809 2.754427 4.001988 4.007751 4.161675 1.788558 0.000000 4.944811 6.651734 4.590766 6.215121 6.178385 3.386969 5.284428 2.146149 3.892292 5.519648 1.084527 3.392690 2.709323 5.400393 2.148175 7.401643 5.427244 8.078228 7.354672 4.738381 6.000587 0.000000 5.907184 6.364380 4.599590 5.486597 5.187398 3.387143 5.463700 3.889725 2.145613 5.291965 3.391868 1.084484 5.397388 2.706066 2.148431 6.156260 5.086250 6.305993 5.707722 5.474703 6.468655 4.286168 0.000000 4.549438 4.947667 3.192234 4.402217 4.707460 3.021687 3.152328 2.156624 4.292257 4.218697 3.083766 4.798819 1.095797 5.450886 4.319063 5.647632 4.906314 6.573707 6.029414 2.412812 3.488589 3.211468 5.859874 0.000000 2.884596 3.863973 2.604353 4.559940 5.266920 2.746873 3.142800 2.164571 4.128505 3.110528 3.363529 4.838750 1.089887 5.179833 4.540479 5.549350 3.528018 6.693659 6.485362 2.990060 3.233131 3.654219 5.906681 1.765973 0.000000 3.882629 5.544491 3.913351 5.739917 6.115995 3.412800 4.433687 2.151034 4.593186 4.639913 2.642825 4.808527 1.091234 5.943253 4.020840 6.893289 4.782092 7.877472 7.403462 3.938115 4.747203 2.403728 5.872195 1.761749 1.766758 0.000000 5.727719 5.073357 3.966498 4.387617 4.355638 3.433859 4.753638 4.604133 2.150361 4.292701 4.806583 2.615123 5.957718 1.091196 4.002584 4.570790 4.289745 4.645821 4.494496 5.190007 5.637587 5.869650 2.353145 6.369960 6.109677 6.724161 0.000000 4.568552 3.351859 2.738367 3.418982 3.923522 2.818417 3.618588 4.187232 2.181368 2.703577 4.869570 3.341224 5.253180 1.092102 4.537378 3.438711 2.902915 3.958137 4.196711 4.339586 4.295350 5.938253 3.601211 5.691142 5.114064 6.133660 1.764252 0.000000 5.784652 4.291327 3.089160 2.727009 2.628087 2.956384 3.390760 4.239759 2.150988 3.698828 4.788667 3.139026 5.370681 1.092645 4.353832 2.993611 4.322458 3.044045 2.794085 3.838505 4.303600 5.850072 3.309684 5.518453 5.495658 6.308813 1.766418 1.753619 0.000000 5.973476 7.360740 5.298505 6.604561 6.304612 3.856503 6.131878 3.404101 3.405312 6.168536 2.147853 2.148527 4.666929 4.666062 1.084230 7.606476 5.887654 7.964951 7.180677 5.784257 7.071860 2.473249 2.472448 5.155773 5.468324 4.702589 4.674325 5.449806 5.210338 0.000000 5.896977 2.543974 3.313341 2.124366 3.262459 4.514199 2.804596 5.686775 4.814094 3.166847 6.870527 6.182688 5.979869 4.101147 7.083751 1.077883 4.484315 2.255405 3.280426 3.787816 2.694588 7.793622 6.691428 5.928250 5.532858 7.050847 4.988572 3.567829 3.634592 8.125924 0.000000 2.372648 2.482867 3.343661 5.162612 6.219877 3.915242 4.542741 4.746884 4.262113 2.124273 5.689173 5.292550 5.140592 4.186392 5.923242 5.153615 1.085684 6.249169 6.783759 5.370366 4.571095 6.488759 5.867963 5.898540 4.445669 5.778032 4.777843 3.296926 4.896072 6.851079 4.610941 0.000000 2.366617 3.208537 2.715686 4.751874 5.504667 2.616727 4.145882 3.461637 2.699223 2.197004 4.156712 3.551867 4.287729 2.959521 4.195074 5.070288 1.086516 5.989343 6.178490 4.750953 4.578566 5.037346 4.139726 5.110680 3.948129 4.898348 3.479981 2.425526 3.870000 5.093397 4.896094 1.793624 0.000000 8.212324 5.178529 5.259847 3.244276 3.309073 5.983313 4.627711 7.220419 5.739341 5.492664 8.105781 6.850209 7.835620 4.650202 7.950113 2.204924 6.631239 1.077715 2.245340 5.268474 4.926976 9.088320 7.012075 7.638075 7.685944 8.915644 5.156403 4.535293 3.747434 8.840066 2.765198 6.804587 6.676817 0.000000 8.512864 6.225065 5.221186 3.150355 2.086600 5.405899 4.460993 6.353208 5.062151 6.067205 6.925891 5.795779 7.091701 4.435903 6.685928 3.268936 7.189004 2.252418 1.079859 4.542609 5.167371 7.798758 5.931469 6.703956 7.327073 8.083080 4.890118 4.936067 3.349005 7.416609 4.324036 7.736352 7.003430 2.753718 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0131,-1.9524,-.3159;-.4234,-2.7565,-.1604;.0174,-.5894,.379;-2.363,-.2697,.776;-2.8501,.9893,.8809;.6861,.6566,.0968;-1.0724,-.5936,1.3529;1.6648,1.1142,.9937;.321,1.3911,-1.0457;.2657,-1.757,-.2984;2.3026,2.3248,.7107;.9916,2.5911,-1.2944;2.0095,.3486,2.2464;-.7812,.9347,-1.9698;1.9744,3.0552,-.4256;-3.1564,-1.0729,.0147;1.4628,-1.7772,-1.2446;-4.2241,-.2985,-.3889;-3.981,.9723,.1816;-.8734,.1608,2.1093;-1.1243,-1.5833,1.8026;3.0681,2.6897,1.3868;.7309,3.1696,-2.1739;1.3064,.5841,3.0532;1.9812,-.7288,2.0839;3.008,.6141,2.5976;-.7556,1.498,-2.9041;-.7181,-.127,-2.2179;-1.7585,1.0929,-1.5075;2.4839,3.9891,-.6349;-2.8804,-2.0973,-.1755;1.3692,-2.6559,-1.8754;1.5586,-.8727,-1.8389;-5.0594,-.6059,-.9964;-4.5826,1.8668,.1177; 0.4874236 0.3006619 0.2360483 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= 522 RedAO= T EigKep= 1.27D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.46D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07434385267 -1243.07434385287 -0.000000000192 -1243.07434385 2 1.238650312487e+03 -6.143751349507e+03 2.047586842871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7546 260.77 0.0037 0.000 68 74 -0.14528 69 74 -0.37159 70 74 -0.12654 72 74 -0.17535 73 74 0.50783 -1242.89961527 2 Singlet-A 4.9802 248.95 0.0052 0.000 70 76 0.10823 72 74 0.61128 72 75 0.16300 73 74 0.17137 73 76 -0.20857 3 Singlet-A 5.1617 240.20 0.0058 0.000 69 74 -0.13898 71 74 0.60601 72 75 0.13859 73 74 -0.26355 4 Singlet-A 5.1822 239.25 0.0033 0.000 69 74 -0.14609 70 76 0.13309 71 74 -0.29414 72 74 -0.19988 72 75 0.44549 73 74 -0.14310 73 76 -0.29512 5 Singlet-A 5.1942 238.70 0.0253 0.000 68 74 0.17124 69 74 0.46082 71 74 0.17558 72 74 -0.19834 72 75 0.18955 73 74 0.32891 73 76 -0.12997 6 Singlet-A 5.4369 228.04 0.0038 0.000 69 74 -0.13117 70 74 0.61879 73 75 0.28244 7 Singlet-A 5.5146 224.83 0.0380 0.000 70 74 -0.28931 72 75 -0.10840 72 76 0.20630 73 75 0.56845 8 Singlet-A 5.6374 219.93 0.0021 0.000 71 75 0.68791 9 Singlet-A 5.8107 213.37 0.0060 0.000 71 76 0.61263 73 76 -0.29170 10 Singlet-A 5.8276 212.75 0.0123 0.000 68 74 -0.26674 68 75 -0.10796 69 74 0.15231 69 75 0.49488 70 75 0.21256 71 76 -0.19671 72 76 -0.19337 PT13608.700S 2022-11-11T23:02:31.000 -101.55465 -19.11659 -14.39665 -14.36972 -14.33539 -10.30187 -10.26359 -10.24975 -10.22602 -10.21021 -10.20177 -10.20134 -10.19560 -10.18777 -10.18402 -10.18370 -10.17772 -10.17695 -10.17272 -9.46899 -7.23391 -7.22365 -7.22334 -1.07419 -1.05878 -0.97177 -0.87590 -0.87010 -0.84404 -0.80208 -0.79381 -0.77235 -0.73939 -0.71713 -0.69549 -0.69407 -0.63784 -0.61172 -0.60074 -0.59204 -0.56502 -0.54749 -0.53637 -0.51803 -0.50007 -0.48927 -0.47000 -0.46139 -0.46069 -0.44729 -0.44415 -0.43939 -0.43758 -0.42871 -0.42237 -0.41966 -0.41576 -0.41189 -0.40399 -0.39471 -0.38900 -0.36501 -0.36246 -0.36141 -0.32615 -0.31396 -0.30352 -0.29576 -0.27969 -0.27243 -0.25994 -0.25735 -0.25622 -0.04730 -0.03166 -0.02553 -0.00792 -0.00348 0.00412 0.00886 0.01395 0.02382 0.02544 0.02928 0.03381 0.04110 0.04397 0.04531 0.04778 0.05344 0.05404 0.06038 0.06795 0.07337 0.07596 0.07866 0.07921 0.08383 0.09047 0.09348 0.09435 0.10305 0.10571 0.10699 0.10858 0.11474 0.12059 0.12395 0.12656 0.13349 0.13373 0.13882 0.14104 0.14551 0.14636 0.15286 0.15617 0.15733 0.16246 0.16298 0.16721 0.16976 0.17429 0.18018 0.18226 0.18420 0.18639 0.19105 0.19174 0.19275 0.19611 0.19805 0.20150 0.20366 0.20517 0.21095 0.21338 0.21744 0.21964 0.22152 0.22644 0.22835 0.23151 0.23378 0.23910 0.24184 0.24757 0.24941 0.25390 0.25633 0.26006 0.26449 0.26559 0.27359 0.28179 0.28435 0.28891 0.29012 0.29308 0.29874 0.30162 0.31010 0.31442 0.31641 0.32207 0.32516 0.33133 0.33656 0.34028 0.34313 0.35399 0.35628 0.36053 0.36621 0.37455 0.38529 0.38883 0.39124 0.39578 0.40664 0.40987 0.42019 0.42135 0.43167 0.44224 0.44597 0.45274 0.47180 0.47870 0.48894 0.49266 0.49411 0.50167 0.50878 0.51991 0.52325 0.53515 0.54329 0.54549 0.55325 0.55555 0.56279 0.57186 0.57737 0.58454 0.58698 0.60153 0.61250 0.61416 0.61884 0.62596 0.63989 0.64371 0.64938 0.65556 0.65740 0.66357 0.66538 0.68034 0.68204 0.68353 0.69023 0.69966 0.70660 0.71114 0.71619 0.71796 0.72224 0.72475 0.72999 0.73716 0.74261 0.74935 0.75948 0.76281 0.77086 0.77455 0.77885 0.78766 0.79771 0.80817 0.82089 0.82828 0.83227 0.83300 0.84187 0.85600 0.86575 0.87132 0.87728 0.88464 0.89282 0.90933 0.91865 0.92672 0.93505 0.94237 0.94998 0.96381 0.96728 0.98023 0.99413 0.99690 1.00962 1.01108 1.01815 1.02834 1.03203 1.04451 1.04845 1.05974 1.07105 1.07493 1.08069 1.10718 1.11154 1.12350 1.12890 1.13415 1.14494 1.16795 1.19223 1.21419 1.22161 1.23197 1.24923 1.26707 1.27213 1.27336 1.29693 1.30565 1.32703 1.33608 1.34408 1.34932 1.36458 1.39051 1.39919 1.40416 1.43668 1.44986 1.46811 1.47331 1.47941 1.49994 1.51079 1.51381 1.52877 1.53716 1.53964 1.54670 1.55647 1.56597 1.56848 1.57719 1.58629 1.59069 1.59337 1.60910 1.61815 1.62709 1.63630 1.64329 1.65955 1.67125 1.67853 1.67946 1.69351 1.70574 1.70974 1.72191 1.72790 1.74256 1.74912 1.76043 1.76585 1.77040 1.78950 1.79118 1.79569 1.81522 1.81660 1.81858 1.83567 1.84685 1.85918 1.86807 1.88288 1.89973 1.90229 1.91813 1.91908 1.93186 1.93718 1.94468 1.95419 1.95978 1.97873 1.99123 1.99801 2.01522 2.03388 2.05178 2.05519 2.06667 2.08264 2.09320 2.11737 2.12863 2.14428 2.16287 2.18416 2.18632 2.20834 2.22047 2.23230 2.24706 2.25958 2.27980 2.28354 2.30554 2.31481 2.33734 2.35524 2.38407 2.39287 2.40549 2.41314 2.43917 2.45293 2.46389 2.46462 2.47458 2.48681 2.48981 2.49541 2.50810 2.52468 2.54487 2.56539 2.56966 2.58123 2.58469 2.59523 2.60902 2.61887 2.63115 2.64594 2.65425 2.68036 2.68864 2.69671 2.69987 2.70336 2.70422 2.72523 2.73427 2.75207 2.75745 2.76613 2.76857 2.77696 2.78028 2.79972 2.80876 2.81767 2.82639 2.83351 2.83979 2.85181 2.85726 2.87173 2.89010 2.90914 2.92195 2.93290 2.94025 2.97209 2.99928 3.00836 3.02170 3.03408 3.04841 3.06274 3.08244 3.11436 3.14247 3.16423 3.19390 3.21549 3.22311 3.24542 3.27868 3.30944 3.33302 3.36470 3.41020 3.42431 3.43373 3.46973 3.49389 3.56098 3.57557 3.60808 3.66320 3.68423 3.70384 3.71768 3.78375 3.78683 3.81178 3.82850 3.83159 3.84937 3.87627 3.90920 3.92721 4.01401 4.02708 4.08031 4.08698 4.10883 4.11645 4.15118 4.16924 4.24603 4.33078 4.35095 4.63046 4.83728 4.85015 5.00902 5.05489 5.12255 5.24785 5.43080 5.79738 9.82476 23.61003 23.80982 23.82208 23.86630 23.91407 23.92139 23.94315 23.98097 24.00056 24.01088 24.07720 24.09642 24.17903 24.17944 25.96696 26.12195 26.56116 35.52937 35.57255 35.59846 50.02656 215.82926 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.039066 -0.302682 0.310100 0.203420 -0.173568 -0.692652 -0.039264 0.320735 0.006584 0.055944 -0.082801 0.091997 -0.581058 -0.515947 -0.241133 -0.153666 -0.548527 -0.129543 -0.210583 0.188933 0.192497 0.120612 0.119469 0.175846 0.170949 0.150905 0.147113 0.148946 0.198910 0.127619 0.170406 0.235709 0.238979 0.126666 0.130022 -0.00000 0.4105 1.8145 -0.9900 2.1074 -120.6319 -126.5278 -112.6797 5.9043 6.1269 -2.1541 -0.6855 -6.5813 7.2668 5.9043 6.1269 -2.1541 -24.8590 23.9028 0.3072 11.8764 10.3460 -6.8718 14.1121 -11.3036 -14.0603 8.4759 -3644.2752 -2122.9504 -953.5299 -3.1690 143.7134 27.3629 -27.0008 -0.6543 -2.1279 -923.0293 -801.7923 -479.5949 10.7816 -0.4640 0.7174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2022-11-11T00:00:00.000 0 Electronic spectrum metazachlorCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0743439 RMSD=5.055e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 3.017849502 -1.9156908985 -0.2698732525 0 -0.4073099676 -2.7729590148 -0.1526377868 0 -0.0068674898 -0.597572332 0.3848847348 0 -2.3964725391 -0.313918615 0.7524840193 0 -2.9043961245 0.9376432073 0.8474856405 0 0.6456581267 0.6578964952 0.1066018605 0 -1.108030642 -0.615825552 1.3457867132 0 1.6063251549 1.1334651934 1.0135964996 0 0.2828839135 1.383085274 -1.042536956 0 0.2677111118 -1.7632108623 -0.2857199435 0 2.228590328 2.3529741434 0.7342946716 0 0.9376569035 2.5925984503 -1.2871300752 0 1.9479733702 0.3770925303 2.272794594 0 -0.8009845194 0.9066843499 -1.9782136626 0 1.9025933326 3.0746546554 -0.4082056232 0 -3.1681818915 -1.1316524887 -0.015601564 0 1.4762057037 -1.7676303641 -1.2175631185 0 -4.2428617098 -0.37526364 -0.4343256807 0 -4.0264185968 0.9008799308 0.1348323575 0 -0.9297850008 0.1439217997 2.102063523 0 -1.1497932988 -1.6048126978 1.7979839151 0 2.9801067165 2.7318686243 1.4182989689 0 0.6784703929 3.1642591124 -2.171512396 0 1.2317277719 0.6041488185 3.0704211507 0 1.9383795394 -0.7010417786 2.1134570929 0 2.9379275144 0.6592344775 2.6349810004 0 -0.7730033289 1.4673921273 -2.9139125784 0 -0.7183579208 -0.1546314877 -2.2220745557 0 -1.7860979473 1.0509838985 -1.528099609 0 2.3999594352 4.0157419408 -0.6144479057 0 -2.8739568288 -2.152234861 -0.1991117972 0 1.403833409 -2.6496211363 -1.8465018714 0 1.5650086565 -0.8635557256 -1.81361612 0 -5.0660091567 -0.6976130743 -1.0507581415 0 -4.6411039974 1.7856383392 0.0609432259 Gaussian 16 11-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0179,-1.9157,-.2699;-.4073,-2.773,-.1526;-.0069,-.5976,.3849;-2.3965,-.3139,.7525;-2.9044,.9376,.8475;.6457,.6579,.1066;-1.108,-.6158,1.3458;1.6063,1.1335,1.0136;.2829,1.3831,-1.0425;.2677,-1.7632,-.2857;2.2286,2.353,.7343;.9377,2.5926,-1.2871;1.948,.3771,2.2728;-.801,.9067,-1.9782;1.9026,3.0747,-.4082;-3.1682,-1.1317,-.0156;1.4762,-1.7676,-1.2176;-4.2429,-.3753,-.4343;-4.0264,.9009,.1348;-.9298,.1439,2.1021;-1.1498,-1.6048,1.798;2.9801,2.7319,1.4183;.6785,3.1643,-2.1715;1.2317,.6041,3.0704;1.9384,-.701,2.1135;2.9379,.6592,2.635;-.773,1.4674,-2.9139;-.7184,-.1546,-2.2221;-1.7861,1.051,-1.5281;2.4,4.0157,-.6144;-2.874,-2.1522,-.1991;1.4038,-2.6496,-1.8465;1.565,-.8636,-1.8136;-5.066,-.6976,-1.0508;-4.6411,1.7856,.0609; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF2 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 73 73 1614.4840758728 35 35 35 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 -0.0442255767 0.000000 3.532757 0.000000 3.363786 2.276311 0.000000 5.738098 3.289817 2.434297 0.000000 6.668058 4.583040 3.311579 1.354038 0.000000 3.520281 3.598155 1.442024 3.258243 3.637314 0.000000 4.617672 2.718365 1.461583 1.450255 2.426623 2.496672 0.000000 3.596811 4.546975 2.448297 4.264445 4.518025 1.404167 3.246243 0.000000 4.354190 4.305925 2.458555 3.644293 3.732206 1.406422 3.410920 2.457945 0.000000 2.754408 1.221866 1.372522 3.205650 4.317526 2.481637 2.423009 3.445409 3.236075 0.000000 4.455646 5.831793 3.718210 5.338900 5.325742 2.402699 4.507852 1.397292 2.807773 4.672093 0.000000 5.068203 5.646700 3.723567 4.870758 4.696470 2.402254 4.627210 2.805268 1.396952 4.519372 2.410412 0.000000 3.587011 4.620921 2.887140 4.654358 5.088341 2.543082 3.344307 1.508112 3.843952 3.734994 2.519888 4.313035 0.000000 5.046555 4.126437 2.911639 3.390009 3.522765 2.549731 3.668963 3.846752 1.509046 3.336913 4.315991 2.518487 5.090020 0.000000 5.115318 6.292500 4.214295 5.595677 5.408394 2.772297 5.075430 2.424358 2.426364 5.108110 1.390109 1.391398 3.803507 3.804518 0.000000 6.240701 3.214822 3.231028 1.361683 2.257540 4.214593 2.522633 5.383858 4.391851 3.503882 6.467621 5.687244 5.804146 3.689212 6.599994 0.000000 1.815683 2.385872 2.477172 4.581703 5.547306 2.885551 3.817813 3.662152 3.373672 1.526044 4.621170 4.393913 4.123712 3.593904 4.927940 4.839371 0.000000 7.424142 4.532080 4.320205 2.195776 2.271179 5.025699 3.613009 6.211741 4.893269 4.721626 7.119596 6.031024 6.798601 3.984156 7.047640 1.379272 5.938003 0.000000 7.597274 5.165044 4.297054 2.124607 1.329722 4.678476 3.504824 5.705622 4.493196 5.070877 6.449269 5.433777 6.366993 3.855959 6.338247 2.211422 6.263289 1.413977 0.000000 5.044988 3.723554 2.085736 2.045032 2.470435 2.593850 1.086712 2.931861 3.590906 3.282173 4.089748 4.579300 2.892233 4.152958 4.786754 3.334969 4.523576 4.204676 3.745948 0.000000 4.662824 2.391814 2.077898 2.076942 3.232052 3.347278 1.088266 3.963536 4.364477 2.525120 5.311213 5.611919 3.708039 4.548511 6.006809 2.754427 4.001988 4.007751 4.161675 1.788558 0.000000 4.944811 6.651734 4.590766 6.215121 6.178385 3.386969 5.284428 2.146149 3.892292 5.519648 1.084527 3.392690 2.709323 5.400393 2.148175 7.401643 5.427244 8.078228 7.354672 4.738381 6.000587 0.000000 5.907184 6.364380 4.599590 5.486597 5.187398 3.387143 5.463700 3.889725 2.145613 5.291965 3.391868 1.084484 5.397388 2.706066 2.148431 6.156260 5.086250 6.305993 5.707722 5.474703 6.468655 4.286168 0.000000 4.549438 4.947667 3.192234 4.402217 4.707460 3.021687 3.152328 2.156624 4.292257 4.218697 3.083766 4.798819 1.095797 5.450886 4.319063 5.647632 4.906314 6.573707 6.029414 2.412812 3.488589 3.211468 5.859874 0.000000 2.884596 3.863973 2.604353 4.559940 5.266920 2.746873 3.142800 2.164571 4.128505 3.110528 3.363529 4.838750 1.089887 5.179833 4.540479 5.549350 3.528018 6.693659 6.485362 2.990060 3.233131 3.654219 5.906681 1.765973 0.000000 3.882629 5.544491 3.913351 5.739917 6.115995 3.412800 4.433687 2.151034 4.593186 4.639913 2.642825 4.808527 1.091234 5.943253 4.020840 6.893289 4.782092 7.877472 7.403462 3.938115 4.747203 2.403728 5.872195 1.761749 1.766758 0.000000 5.727719 5.073357 3.966498 4.387617 4.355638 3.433859 4.753638 4.604133 2.150361 4.292701 4.806583 2.615123 5.957718 1.091196 4.002584 4.570790 4.289745 4.645821 4.494496 5.190007 5.637587 5.869650 2.353145 6.369960 6.109677 6.724161 0.000000 4.568552 3.351859 2.738367 3.418982 3.923522 2.818417 3.618588 4.187232 2.181368 2.703577 4.869570 3.341224 5.253180 1.092102 4.537378 3.438711 2.902915 3.958137 4.196711 4.339586 4.295350 5.938253 3.601211 5.691142 5.114064 6.133660 1.764252 0.000000 5.784652 4.291327 3.089160 2.727009 2.628087 2.956384 3.390760 4.239759 2.150988 3.698828 4.788667 3.139026 5.370681 1.092645 4.353832 2.993611 4.322458 3.044045 2.794085 3.838505 4.303600 5.850072 3.309684 5.518453 5.495658 6.308813 1.766418 1.753619 0.000000 5.973476 7.360740 5.298505 6.604561 6.304612 3.856503 6.131878 3.404101 3.405312 6.168536 2.147853 2.148527 4.666929 4.666062 1.084230 7.606476 5.887654 7.964951 7.180677 5.784257 7.071860 2.473249 2.472448 5.155773 5.468324 4.702589 4.674325 5.449806 5.210338 0.000000 5.896977 2.543974 3.313341 2.124366 3.262459 4.514199 2.804596 5.686775 4.814094 3.166847 6.870527 6.182688 5.979869 4.101147 7.083751 1.077883 4.484315 2.255405 3.280426 3.787816 2.694588 7.793622 6.691428 5.928250 5.532858 7.050847 4.988572 3.567829 3.634592 8.125924 0.000000 2.372648 2.482867 3.343661 5.162612 6.219877 3.915242 4.542741 4.746884 4.262113 2.124273 5.689173 5.292550 5.140592 4.186392 5.923242 5.153615 1.085684 6.249169 6.783759 5.370366 4.571095 6.488759 5.867963 5.898540 4.445669 5.778032 4.777843 3.296926 4.896072 6.851079 4.610941 0.000000 2.366617 3.208537 2.715686 4.751874 5.504667 2.616727 4.145882 3.461637 2.699223 2.197004 4.156712 3.551867 4.287729 2.959521 4.195074 5.070288 1.086516 5.989343 6.178490 4.750953 4.578566 5.037346 4.139726 5.110680 3.948129 4.898348 3.479981 2.425526 3.870000 5.093397 4.896094 1.793624 0.000000 8.212324 5.178529 5.259847 3.244276 3.309073 5.983313 4.627711 7.220419 5.739341 5.492664 8.105781 6.850209 7.835620 4.650202 7.950113 2.204924 6.631239 1.077715 2.245340 5.268474 4.926976 9.088320 7.012075 7.638075 7.685944 8.915644 5.156403 4.535293 3.747434 8.840066 2.765198 6.804587 6.676817 0.000000 8.512864 6.225065 5.221186 3.150355 2.086600 5.405899 4.460993 6.353208 5.062151 6.067205 6.925891 5.795779 7.091701 4.435903 6.685928 3.268936 7.189004 2.252418 1.079859 4.542609 5.167371 7.798758 5.931469 6.703956 7.327073 8.083080 4.890118 4.936067 3.349005 7.416609 4.324036 7.736352 7.003430 2.753718 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0131,-1.9524,-.3159;-.4234,-2.7565,-.1604;.0174,-.5894,.379;-2.363,-.2697,.776;-2.8501,.9893,.8809;.6861,.6566,.0968;-1.0724,-.5936,1.3529;1.6648,1.1142,.9937;.321,1.3911,-1.0457;.2657,-1.757,-.2984;2.3026,2.3248,.7107;.9916,2.5911,-1.2944;2.0095,.3486,2.2464;-.7812,.9347,-1.9698;1.9744,3.0552,-.4256;-3.1564,-1.0729,.0147;1.4628,-1.7772,-1.2446;-4.2241,-.2985,-.3889;-3.981,.9723,.1816;-.8734,.1608,2.1093;-1.1243,-1.5833,1.8026;3.0681,2.6897,1.3868;.7309,3.1696,-2.1739;1.3064,.5841,3.0532;1.9812,-.7288,2.0839;3.008,.6141,2.5976;-.7556,1.498,-2.9041;-.7181,-.127,-2.2179;-1.7585,1.0929,-1.5075;2.4839,3.9891,-.6349;-2.8804,-2.0973,-.1755;1.3692,-2.6559,-1.8754;1.5586,-.8727,-1.8389;-5.0594,-.6059,-.9964;-4.5826,1.8668,.1177; 0.4874236 0.3006619 0.2360483 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= 893 RedAO= T EigKep= 1.49D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.43D-07 NBFU= 889 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= 998 998 998 998 998 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07879832428 -1243.13232244382 -0.053524119538 -1243.13213673515 0.000185708670 -1243.13259296685 -0.000456231707 -1243.13262487937 -0.000031912520 -1243.13263267853 -0.000007799156 -1243.13263345823 -0.000000779703 -1243.13263349928 -0.000000041045 -1243.13263350922 -0.000000009938 -1243.13263350952 -0.000000000303 -1243.13263350989 -0.000000000369 -1243.13263351 11 1.238398230160e+03 -6.143834105340e+03 2.047863391374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT11228.900S 2022-11-11T23:25:57.000 -101.55377 -19.11492 -14.39548 -14.36787 -14.33453 -10.29841 -10.26091 -10.24726 -10.22426 -10.20828 -10.20031 -10.19998 -10.19405 -10.18626 -10.18257 -10.18229 -10.17615 -10.17520 -10.17112 -9.46817 -7.23238 -7.22320 -7.22294 -1.07007 -1.05503 -0.96878 -0.87387 -0.86775 -0.84149 -0.80059 -0.79136 -0.77060 -0.73742 -0.71559 -0.69417 -0.69214 -0.63574 -0.60965 -0.59906 -0.59031 -0.56344 -0.54576 -0.53458 -0.51634 -0.49845 -0.48776 -0.46851 -0.46005 -0.45900 -0.44567 -0.44285 -0.43786 -0.43669 -0.42760 -0.42122 -0.41852 -0.41440 -0.41065 -0.40240 -0.39313 -0.38795 -0.36421 -0.36110 -0.36052 -0.32608 -0.31408 -0.30325 -0.29491 -0.27869 -0.27192 -0.25967 -0.25719 -0.25564 -0.04671 -0.03177 -0.02607 -0.00840 -0.00395 0.00356 0.00827 0.01265 0.02263 0.02443 0.02775 0.03277 0.04020 0.04231 0.04377 0.04656 0.05179 0.05288 0.05866 0.06627 0.07133 0.07439 0.07601 0.07770 0.08217 0.08836 0.09188 0.09260 0.10099 0.10390 0.10400 0.10677 0.11303 0.11850 0.12169 0.12461 0.13037 0.13093 0.13640 0.13846 0.14232 0.14359 0.15146 0.15346 0.15436 0.15824 0.15934 0.16238 0.16481 0.17086 0.17572 0.17749 0.17898 0.18154 0.18477 0.18711 0.18765 0.18837 0.19192 0.19613 0.19809 0.19905 0.20386 0.20584 0.20856 0.21200 0.21587 0.21912 0.22066 0.22392 0.22603 0.23175 0.23485 0.23812 0.24368 0.24585 0.24823 0.25328 0.25515 0.25753 0.26569 0.27203 0.27706 0.27792 0.28018 0.28290 0.28477 0.28929 0.29378 0.29858 0.30234 0.30701 0.31011 0.31533 0.32044 0.32204 0.32786 0.32950 0.33174 0.33386 0.33665 0.34378 0.34964 0.35157 0.35579 0.36352 0.36985 0.37370 0.37509 0.37880 0.38304 0.38755 0.38842 0.39725 0.40249 0.40902 0.41121 0.41393 0.41662 0.41878 0.42989 0.43304 0.43474 0.43897 0.44709 0.45244 0.45638 0.45720 0.46439 0.46600 0.46910 0.47520 0.48219 0.48663 0.48918 0.49464 0.49838 0.50598 0.50882 0.51231 0.51616 0.52240 0.52785 0.52956 0.53639 0.54260 0.54864 0.55173 0.55676 0.55997 0.56303 0.56606 0.57331 0.57583 0.57923 0.58253 0.58689 0.58971 0.59174 0.59363 0.59863 0.60364 0.60516 0.61057 0.61306 0.61714 0.62991 0.63335 0.63489 0.63864 0.64213 0.64672 0.65355 0.65376 0.65966 0.66487 0.67223 0.67652 0.67884 0.68329 0.68912 0.69888 0.70289 0.70808 0.71349 0.71633 0.71947 0.72197 0.72487 0.72906 0.73843 0.74196 0.74708 0.75238 0.75494 0.76078 0.76709 0.77092 0.77633 0.78000 0.78800 0.79712 0.80011 0.80985 0.81947 0.82119 0.82646 0.84397 0.84973 0.85337 0.85765 0.86415 0.86795 0.87946 0.88621 0.89510 0.90369 0.90651 0.91061 0.91794 0.92194 0.93079 0.93420 0.94590 0.95134 0.96223 0.96608 0.97587 0.98468 0.98858 0.98987 1.00159 1.00602 1.01312 1.02175 1.03155 1.03774 1.04175 1.04673 1.05436 1.06334 1.06529 1.06732 1.07670 1.08410 1.09145 1.09458 1.09783 1.10300 1.10740 1.11581 1.12000 1.12699 1.12717 1.13397 1.13849 1.14166 1.14895 1.14938 1.15619 1.16784 1.17476 1.17619 1.17928 1.18285 1.18944 1.19431 1.19701 1.20398 1.20827 1.21192 1.21959 1.22393 1.22498 1.23001 1.24066 1.24199 1.24754 1.25532 1.25660 1.26279 1.26874 1.27180 1.27498 1.28259 1.28587 1.28987 1.29381 1.29730 1.30181 1.30817 1.31430 1.32149 1.32930 1.33530 1.33766 1.33942 1.34458 1.35242 1.36053 1.36402 1.37251 1.37397 1.37755 1.38983 1.39609 1.40020 1.41047 1.41145 1.41797 1.41999 1.43147 1.44110 1.44546 1.45242 1.45581 1.46431 1.46857 1.47190 1.48485 1.49041 1.49348 1.49966 1.51056 1.51235 1.51671 1.52679 1.53163 1.54364 1.55172 1.55805 1.56433 1.57202 1.58371 1.58890 1.59559 1.60473 1.62375 1.63408 1.64131 1.64403 1.65743 1.66649 1.67145 1.68898 1.70174 1.70292 1.71775 1.72037 1.72949 1.74093 1.74493 1.75340 1.76525 1.77174 1.78543 1.79240 1.80949 1.81288 1.82193 1.83568 1.84540 1.84982 1.86672 1.88522 1.90047 1.90703 1.91613 1.94013 1.94433 1.95629 1.96766 1.97569 1.97886 1.99308 2.00581 2.00925 2.01710 2.01875 2.03466 2.03686 2.05381 2.07186 2.07620 2.08994 2.09213 2.10098 2.10561 2.11062 2.11946 2.12372 2.12794 2.14819 2.15263 2.16050 2.16851 2.17156 2.18840 2.19430 2.21085 2.21829 2.23563 2.23756 2.24742 2.25571 2.27990 2.29928 2.30438 2.30871 2.32052 2.33561 2.34198 2.35432 2.37504 2.38449 2.41432 2.42154 2.42846 2.44829 2.45190 2.45766 2.47020 2.47516 2.48243 2.49049 2.49268 2.51749 2.52251 2.53762 2.54121 2.55492 2.57282 2.60315 2.60840 2.62905 2.64207 2.65803 2.67663 2.70919 2.71879 2.72878 2.73678 2.74450 2.76505 2.76868 2.77440 2.78398 2.79459 2.80544 2.80692 2.82256 2.82723 2.84305 2.85002 2.85379 2.85681 2.86855 2.88617 2.89162 2.89675 2.91225 2.91872 2.92561 2.92978 2.93963 2.94615 2.95664 2.96145 2.97520 2.98028 2.99089 2.99832 3.00762 3.00991 3.01331 3.01643 3.03465 3.04574 3.05319 3.06323 3.07073 3.07810 3.09069 3.09241 3.09455 3.12029 3.12253 3.13636 3.13899 3.14642 3.15820 3.17579 3.18877 3.19525 3.20336 3.21399 3.21496 3.22996 3.23460 3.25053 3.25399 3.26682 3.27582 3.28806 3.29325 3.30267 3.30877 3.31825 3.32988 3.34127 3.34837 3.35112 3.35615 3.36917 3.37840 3.38382 3.39377 3.39679 3.40557 3.41738 3.42579 3.43707 3.44727 3.45309 3.45781 3.46360 3.47936 3.48412 3.50001 3.50809 3.51685 3.52741 3.53684 3.54724 3.56799 3.58677 3.59622 3.60462 3.60882 3.61571 3.62324 3.63058 3.64247 3.65391 3.66151 3.67846 3.68248 3.69633 3.71382 3.72319 3.74465 3.75124 3.75728 3.76822 3.78805 3.80625 3.81054 3.81975 3.83554 3.84906 3.86626 3.87130 3.88337 3.89947 3.91033 3.92580 3.93682 3.96364 3.96961 3.98742 4.00106 4.02885 4.04190 4.04504 4.06967 4.08256 4.09228 4.11491 4.12131 4.13228 4.14362 4.15056 4.15772 4.17841 4.18700 4.19064 4.20609 4.21447 4.23016 4.24493 4.26705 4.27449 4.27849 4.29518 4.30506 4.31111 4.32263 4.33030 4.33486 4.34790 4.35869 4.36305 4.37596 4.37790 4.38625 4.40406 4.41155 4.41621 4.42217 4.43126 4.44489 4.45748 4.46080 4.46695 4.46989 4.47696 4.49954 4.50178 4.50970 4.52833 4.54276 4.56239 4.56939 4.57531 4.58496 4.60074 4.60520 4.61712 4.63176 4.63724 4.66488 4.67652 4.67881 4.69822 4.70794 4.71920 4.73566 4.75875 4.77696 4.79075 4.79868 4.82148 4.82804 4.87942 4.90052 4.92704 4.93141 4.94069 4.95270 4.96728 5.00621 5.02139 5.03673 5.08308 5.12927 5.13461 5.16250 5.17030 5.19361 5.20758 5.22385 5.23495 5.25323 5.28019 5.31597 5.34522 5.38824 5.40752 5.41569 5.43197 5.45102 5.47826 5.58849 5.62914 5.65580 5.68371 5.69670 5.71939 5.73493 5.75064 5.77129 5.81210 5.83449 5.83687 5.84449 5.84571 5.86387 5.90419 5.91429 5.94559 5.96035 6.01741 6.09375 6.12935 6.18833 6.21172 6.27684 6.31651 6.46342 6.57717 6.63194 6.70777 6.91965 7.10180 7.12230 7.13112 7.13282 7.17872 7.19708 7.20225 7.21270 7.27375 7.27896 7.29566 7.32220 7.33521 7.34199 7.34874 7.35444 7.36383 7.38503 7.40430 7.41162 7.41507 7.44772 7.45546 7.46068 7.47704 7.50123 7.52727 7.53676 7.54551 7.55298 7.60558 7.61626 7.64953 7.66935 7.67673 7.68444 7.74809 7.75958 7.76939 7.80542 7.82350 7.84856 7.87049 7.91359 7.95565 7.97207 7.98317 8.00377 8.00712 8.07432 8.07907 8.09335 8.11110 8.12857 8.15699 8.19791 8.20801 8.24205 8.30244 8.32182 8.32923 8.36349 8.41072 8.42570 8.48392 8.49813 8.57173 8.59884 8.77653 9.37788 10.06926 10.20856 10.50432 10.53144 10.60791 10.65286 10.69864 10.76976 10.80702 10.91916 10.93001 11.04357 11.26099 11.38508 11.52690 12.20229 14.43429 14.47860 14.68886 14.84075 15.11923 24.17821 24.27138 24.42078 24.45964 24.49010 24.54694 24.97059 24.97312 25.14744 25.22508 25.36865 25.37526 25.49721 25.76643 26.21748 26.45416 28.12214 36.17164 36.17422 36.22558 50.47224 216.11129 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.403896 -0.773827 0.144423 -0.065692 -0.776711 0.146664 0.406544 0.351038 0.161022 0.962322 -0.307154 -0.270137 -0.605008 -0.911156 -0.286302 0.077086 -0.456924 -0.233415 0.053966 0.182212 0.184428 0.128106 0.128338 0.175923 0.177939 0.132073 0.131134 0.176730 0.247879 0.133429 0.203860 0.185693 0.268967 0.163129 0.167319 -0.00000 0.4382 1.7521 -0.9587 2.0447 -120.3006 -126.1917 -112.6126 5.5785 5.8321 -2.0389 -0.5990 -6.4901 7.0890 5.5785 5.8321 -2.0389 -23.5846 21.6801 0.2543 11.6118 9.0068 -6.7779 13.8149 -11.5596 -13.5073 8.3967 -3640.2394 -2118.8833 -954.3442 -5.8271 136.8069 22.9136 -25.2572 -1.6387 -1.4779 -923.0789 -800.4198 -479.8744 10.6451 -0.9742 0.0492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2022-11-11T00:00:00.000 0 Single Point metazachlor CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1326335 RMSD=8.310e-09 Dipole=0.1661185,0.6907835,-0.3773282 Quadrupole=-0.6789549,-4.703343,5.3822979,4.2438368,4.2750869,-1.3668111 PG=C01 [X(C14H16Cl1N3O1)] 0 3.017849502 -1.9156908985 -0.2698732525 0 -0.4073099676 -2.7729590148 -0.1526377868 0 -0.0068674898 -0.597572332 0.3848847348 0 -2.3964725391 -0.313918615 0.7524840193 0 -2.9043961245 0.9376432073 0.8474856405 0 0.6456581267 0.6578964952 0.1066018605 0 -1.108030642 -0.615825552 1.3457867132 0 1.6063251549 1.1334651934 1.0135964996 0 0.2828839135 1.383085274 -1.042536956 0 0.2677111118 -1.7632108623 -0.2857199435 0 2.228590328 2.3529741434 0.7342946716 0 0.9376569035 2.5925984503 -1.2871300752 0 1.9479733702 0.3770925303 2.272794594 0 -0.8009845194 0.9066843499 -1.9782136626 0 1.9025933326 3.0746546554 -0.4082056232 0 -3.1681818915 -1.1316524887 -0.015601564 0 1.4762057037 -1.7676303641 -1.2175631185 0 -4.2428617098 -0.37526364 -0.4343256807 0 -4.0264185968 0.9008799308 0.1348323575 0 -0.9297850008 0.1439217997 2.102063523 0 -1.1497932988 -1.6048126978 1.7979839151 0 2.9801067165 2.7318686243 1.4182989689 0 0.6784703929 3.1642591124 -2.171512396 0 1.2317277719 0.6041488185 3.0704211507 0 1.9383795394 -0.7010417786 2.1134570929 0 2.9379275144 0.6592344775 2.6349810004 0 -0.7730033289 1.4673921273 -2.9139125784 0 -0.7183579208 -0.1546314877 -2.2220745557 0 -1.7860979473 1.0509838985 -1.528099609 0 2.3999594352 4.0157419408 -0.6144479057 0 -2.8739568288 -2.152234861 -0.1991117972 0 1.403833409 -2.6496211363 -1.8465018714 0 1.5650086565 -0.8635557256 -1.81361612 0 -5.0660091567 -0.6976130743 -1.0507581415 0 -4.6411039974 1.7856383392 0.0609432259