Gaussian 16 GINC-DUBNIO APULGAR Optimization dimethenamid CONF57 gas EM64L-G16RevC.01 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 498 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C12H18ClNO2S)] C1[X(C12H18ClNO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 257.65189999999984 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1804,2.9605,-.1829;2.9816,-.4713,-1.0174;-2.0999,-1.3794,-1.7521;-2.1326,.9166,1.7512;-.5661,-.271,.6274;-1.4767,-1.4316,.5622;.7966,-.3964,.2681;-2.596,-1.2322,-.4519;-.7352,-2.7364,.3127;1.7971,-.7761,1.2256;1.2872,-.1893,-.9895;-1.0226,.8419,1.2704;3.0252,-.8535,.654;1.5134,-1.0153,2.6726;.5743,.2103,-2.233;-.0827,2.0366,1.3429;-3.0685,-1.1666,-2.7362;-1.9691,-1.4987,1.5363;-3.3726,-1.9858,-.2435;-3.0666,-.2513,-.3115;-.0175,-2.9555,1.1019;-.2066,-2.7468,-.6377;-1.4598,-3.5513,.2983;3.9572,-1.1117,1.1321;2.4132,-1.3254,3.2017;1.1387,-.117,3.1692;.7607,-1.7915,2.8204;.4281,-.6431,-2.8953;-.403,.6176,-1.9966;1.1344,.9703,-2.7767;-.4241,2.6869,2.1439;.9617,1.7768,1.4985;-3.4969,-.1571,-2.6879;-3.8965,-1.8844,-2.6658;-2.5918,-1.2901,-3.7084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4360866/Gau-33065.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4360866/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/dimethenami #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 dimethenamid CONF57 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.7863 1.718 1.7151 1.3994 1.3971 1.2119 1.4766 1.4149 1.3639 1.5235 1.5214 1.0935 1.436 1.3656 1.102 1.097 1.0889 1.0876 1.0905 1.3568 1.4938 1.488 1.5218 1.0788 1.0889 1.0926 1.0913 1.0901 1.0849 1.0895 1.0868 1.0874 1.0977 1.0981 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 92.6247 113.1226 120.8682 117.1135 120.9554 112.3074 112.3827 106.6544 111.1701 105.6735 108.2357 121.6756 124.4985 113.823 110.1358 110.708 111.4089 107.5983 110.305 106.5595 112.0154 112.8579 108.612 108.1245 107.287 107.7126 111.3894 123.7758 124.8143 110.1428 120.199 129.6567 122.9464 119.8893 117.1498 112.0181 120.4753 127.5059 111.0535 111.9434 112.0917 107.2592 107.5523 106.6633 111.2121 110.5095 110.9825 107.783 108.169 108.0579 109.361 107.6304 107.3578 108.11 114.3554 109.8321 112.3095 112.2088 107.9324 107.6987 108.3162 108.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 32 -0.3679 -179.9752 0.1468 -179.5513 -178.0853 63.0415 -55.35 60.0241 -61.4735 179.3528 -116.5885 9.6478 128.1006 75.0913 -158.6725 -40.2196 -88.5709 90.7657 79.2995 -101.3639 -1.6279 179.7599 -169.9373 11.4505 74.9453 -164.2966 -48.4362 -51.9441 68.814 -175.3256 -169.1506 -48.3925 67.4679 60.4321 -61.8844 178.7516 -172.7198 64.9638 -54.4003 -57.0856 -179.4021 61.2339 179.0043 -2.5734 -0.398 178.0243 -178.8851 0.674 0.4977 -179.9431 0.1064 179.7784 -178.2963 1.3757 178.0637 -62.0796 57.7328 -3.7257 116.131 -124.0566 76.4994 -163.8332 -43.9705 -103.0217 16.6457 136.5083 -96.435 20.4809 143.1553 82.2218 -160.8623 -38.1879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 515 A 498 A 787 515 1611.9531719157 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= 498 RedAO= T EigKep= 1.14D-06 NBF= 498 NBsUse= 497 1.00D-06 EigRej= 3.63D-07 NBFU= 497 Berny optimization. local minimum Step number 24 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00316 0.00377 0.00431 0.00464 0.00930 0.01035 0.01445 0.01584 0.01714 0.01730 0.01898 0.02236 0.02365 0.02736 0.03030 0.03803 0.04751 0.05064 0.05454 0.05499 0.05840 0.05879 0.06410 0.06815 0.07175 0.07239 0.07288 0.07369 0.07634 0.09084 0.10231 0.10623 0.11451 0.14106 0.15133 0.15387 0.15856 0.15921 0.15989 0.16000 0.16003 0.16006 0.16011 0.16047 0.16073 0.16104 0.16150 0.16217 0.16309 0.18939 0.20549 0.22877 0.23125 0.23731 0.23865 0.24625 0.24938 0.25058 0.25400 0.25581 0.26989 0.29744 0.30106 0.30851 0.31064 0.32449 0.32863 0.33102 0.33351 0.33496 0.33820 0.33920 0.34062 0.34354 0.34439 0.34540 0.34711 0.34753 0.34806 0.34861 0.34933 0.35063 0.35138 0.35183 0.35251 0.35329 0.36145 0.36808 0.39883 0.41910 0.43305 0.45271 0.45733 0.46204 0.51852 0.56063 0.57433 0.99533 -2.16806618e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.43511 3.29244 3.28728 2.68199 2.67508 2.31094 2.82424 2.70357 2.59155 2.89254 2.88569 2.06911 2.72737 2.59003 2.08188 2.06878 2.06078 2.05893 2.06492 2.57388 2.83706 2.82415 2.88637 2.04044 2.06183 2.06947 2.06744 2.06696 2.05644 2.06562 2.05190 2.05408 2.07656 2.07740 2.06128 1.60934 1.97185 2.10955 2.03701 2.10601 1.94258 1.95768 1.85378 1.94415 1.84799 1.91192 2.11651 2.17002 1.99664 1.91682 1.92073 1.93313 1.88716 1.92127 1.88393 1.95370 1.94196 1.89445 1.89676 1.88801 1.88707 1.94630 2.14843 2.18840 1.91788 2.11190 2.25335 2.14637 2.08878 2.04798 1.95462 2.09607 2.23249 1.93915 1.94595 1.94343 1.88302 1.88809 1.86092 1.94001 1.91195 1.93454 1.88592 1.88941 1.90090 1.92872 1.86528 1.85822 1.87859 1.98593 1.94393 1.94469 1.94454 1.87146 1.89622 1.90449 1.90167 -0.00236 3.12859 0.00367 3.14042 -3.08451 1.12309 -0.95867 1.04594 -1.07495 3.12885 -2.17056 0.02093 2.10919 1.23268 -2.85902 -0.77076 -1.53192 1.60302 1.33770 -1.81055 -0.01079 -3.14043 -2.89130 0.26225 1.25263 -2.93445 -0.88028 -0.94636 1.14975 -3.07926 -3.02352 -0.92741 1.12676 1.01609 -1.11002 3.09876 -3.07646 1.08060 -0.99380 -1.03786 3.11921 1.04481 3.13773 -0.01394 0.00217 3.13368 -3.13476 0.01860 0.00059 -3.12924 -0.00391 -3.14019 -3.13515 0.01176 3.11479 -1.06720 1.00887 -0.03830 2.06289 -2.14422 0.92820 3.01113 -1.17396 -2.22629 -0.14336 1.95473 -1.76326 0.26767 2.43060 1.36679 -2.88546 -0.72254 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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2.82424 2.70357 2.59156 2.89253 2.88569 2.06911 2.72737 2.59003 2.08188 2.06879 2.06078 2.05893 2.06492 2.57387 2.83706 2.82415 2.88637 2.04044 2.06183 2.06947 2.06744 2.06696 2.05644 2.06562 2.05190 2.05408 2.07656 2.07740 2.06128 1.60934 1.97184 2.10955 2.03700 2.10600 1.94256 1.95770 1.85378 1.94417 1.84798 1.91190 2.11652 2.17001 1.99664 1.91682 1.92073 1.93312 1.88717 1.92126 1.88392 1.95370 1.94197 1.89445 1.89676 1.88801 1.88707 1.94630 2.14843 2.18841 1.91788 2.11189 2.25335 2.14637 2.08879 2.04796 1.95461 2.09606 2.23250 1.93915 1.94596 1.94342 1.88302 1.88810 1.86093 1.94001 1.91196 1.93453 1.88591 1.88942 1.90090 1.92874 1.86529 1.85822 1.87859 1.98591 1.94392 1.94470 1.94453 1.87145 1.89622 1.90449 1.90167 -0.00222 3.12869 0.00355 3.14034 -3.08491 1.12267 -0.95909 1.04591 -1.07498 3.12882 -2.17064 0.02087 2.10912 1.23268 -2.85899 -0.77074 -1.53189 1.60298 1.33764 -1.81068 -0.01081 -3.14041 -2.89124 0.26235 1.25261 -2.93445 -0.88028 -0.94640 1.14973 -3.07929 -3.02356 -0.92743 1.12674 1.01607 -1.11005 3.09873 -3.07649 1.08058 -0.99383 -1.03788 3.11919 1.04478 3.13770 -0.01392 0.00220 3.13377 -3.13482 0.01858 0.00047 -3.12932 -0.00384 -3.14016 -3.13513 0.01174 3.11454 -1.06746 1.00862 -0.03850 2.06270 -2.14442 0.92857 3.01149 -1.17360 -2.22598 -0.14305 1.95505 -1.76337 0.26758 2.43048 1.36664 -2.88560 -0.72269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001063 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.943812e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.8178 1.7423 1.7396 1.4192 1.4156 1.2229 1.4945 1.4307 1.3714 1.5307 1.527 1.0949 1.4433 1.3706 1.1017 1.0948 1.0905 1.0895 1.0927 1.362 1.5013 1.4945 1.5274 1.0798 1.0911 1.0951 1.094 1.0938 1.0882 1.0931 1.0858 1.087 1.0989 1.0993 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 92.2084 112.9788 120.8681 116.7119 120.6655 111.3019 112.1669 106.2139 111.3917 105.8818 109.5447 121.2672 124.333 114.3988 109.8257 110.0496 110.7602 108.1262 110.0804 107.941 111.9388 111.2663 108.544 108.6765 108.1753 108.121 111.5146 123.0962 125.3863 109.8864 121.0029 129.1073 122.9777 119.6783 117.3405 111.9912 120.096 127.9121 111.1053 111.4946 111.3503 107.8893 108.1797 106.6231 111.1544 109.5468 110.841 108.0553 108.2553 108.9134 110.5076 106.8726 106.4679 107.6353 113.7852 111.3791 111.4227 111.4137 107.2266 108.6453 109.1193 108.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 -0.1351 179.2548 0.2106 179.9327 -176.7293 64.3484 -54.9278 59.928 -61.5903 179.2701 -124.3639 1.1989 120.8474 70.6274 -163.8098 -44.1613 -87.7725 91.8462 76.6446 -103.7366 -0.6183 -179.9333 -165.6593 15.0258 71.7704 -168.1314 -50.4361 -54.2223 65.876 -176.4288 -173.2351 -53.1368 64.5584 58.2179 -63.5997 177.5458 -176.2684 61.914 -56.9406 -59.4648 178.7176 59.863 179.7785 -0.7989 0.1242 179.5468 -179.6084 1.0655 0.0338 -179.2923 -0.2241 -179.9194 -179.6308 0.6739 178.4645 -61.1461 57.804 -2.1944 118.195 -122.8549 53.1821 172.5253 -67.2629 -127.5572 -8.214 111.9978 -101.0273 15.3365 139.263 78.3113 -165.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462004375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1804,2.9605,-.1829;2.9816,-.4713,-1.0174;-2.0999,-1.3794,-1.7521;-2.1325,.9166,1.7512;-.5661,-.271,.6274;-1.4767,-1.4316,.5622;.7966,-.3964,.2681;-2.596,-1.2322,-.4519;-.7352,-2.7364,.3127;1.7971,-.7761,1.2256;1.2872,-.1893,-.9895;-1.0226,.8419,1.2704;3.0252,-.8535,.654;1.5134,-1.0153,2.6726;.5743,.2103,-2.233;-.0827,2.0366,1.3429;-3.0685,-1.1666,-2.7362;-1.9691,-1.4987,1.5363;-3.3726,-1.9858,-.2435;-3.0666,-.2513,-.3115;-.0175,-2.9555,1.1019;-.2066,-2.7468,-.6377;-1.4598,-3.5513,.2983;3.9572,-1.1117,1.1321;2.4132,-1.3254,3.2017;1.1387,-.117,3.1691;.7607,-1.7915,2.8204;.4281,-.6431,-2.8953;-.403,.6176,-1.9966;1.1345,.9703,-2.7767;-.4241,2.6869,2.1439;.9617,1.7768,1.4985;-3.4969,-.1571,-2.6879;-3.8965,-1.8844,-2.6658;-2.5918,-1.2901,-3.7084; 0.000000 4.740469 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3.253250 1.095116 5.439593 3.066574 7.267692 3.623157 5.874854 5.298902 3.799721 4.955773 5.189789 3.659232 1.767425 0.000000 5.726827 4.639835 5.441497 4.036488 2.969865 3.155319 2.900184 4.672529 3.159100 2.155646 4.160895 3.512719 3.275093 1.094040 5.426675 4.212287 6.807893 2.883656 5.099282 5.071825 2.367164 3.902834 3.825109 3.694168 1.769809 1.755476 0.000000 4.576813 3.034831 3.465316 5.864532 3.932628 4.402794 3.328259 4.502351 4.221258 4.431642 2.147013 4.904285 4.392110 5.814158 1.093790 5.165279 4.210279 5.476675 5.356633 4.993409 4.668188 3.302904 5.014835 5.337182 6.553304 6.244391 6.003762 0.000000 3.347966 3.730180 2.300220 4.282403 2.718954 3.261769 2.727471 3.133721 3.675413 4.134439 2.122721 3.459647 4.598075 5.279434 1.088221 3.902077 3.100514 4.285103 4.133916 3.382295 4.311868 3.085084 4.479973 5.664775 6.211192 5.459549 5.391451 1.765906 0.000000 3.104442 3.134845 4.068433 5.327259 3.788647 4.739876 3.246463 4.851525 5.053794 4.382190 2.142581 4.310284 4.409947 5.729615 1.093077 4.109099 4.717781 5.701659 5.883987 4.976700 5.431641 4.397063 5.980453 5.371593 6.499896 5.880613 6.146595 1.772072 1.774873 0.000000 2.372572 5.665865 5.733598 2.477857 3.342891 4.557139 3.843281 5.107549 5.792589 4.249812 4.620585 2.125288 5.197174 4.253176 5.141939 1.085818 6.557638 4.540399 5.999348 4.539269 5.848346 6.135967 6.638349 5.925122 5.055319 3.396999 4.739314 6.222086 4.883564 5.092941 0.000000 2.367716 3.972076 5.438352 3.214208 2.718973 4.167853 2.531061 5.054459 5.025185 2.719100 3.226235 2.203097 3.466657 3.104282 4.095060 1.086971 6.498134 4.399256 6.023576 4.844186 4.892113 5.212117 6.025135 4.196508 3.837121 2.548980 3.845759 5.116130 4.173708 4.110163 1.794714 0.000000 5.058457 6.968903 2.085118 4.565791 4.388855 4.042065 5.309684 2.652520 4.860867 6.701335 5.276471 4.623347 7.538977 7.370013 4.369482 5.555574 1.098867 4.693786 3.078079 2.415247 5.875817 4.647705 5.044285 8.611458 8.436732 7.336425 7.112755 4.680271 3.307404 4.786905 6.125715 6.325607 0.000000 6.486067 7.442560 2.085355 5.403547 4.944281 4.086007 5.822471 2.665320 4.471189 7.100027 5.852121 5.499918 7.931168 7.688700 5.093425 6.685431 1.099312 4.688743 2.497629 2.987187 5.560918 4.269085 4.287541 8.956865 8.708291 7.843787 7.216633 5.125644 4.118178 5.778166 7.321878 7.337870 1.785612 0.000000 5.800643 6.525388 2.026891 5.746284 4.856868 4.440647 5.396043 3.282009 4.715697 6.772135 5.024850 5.505576 7.365326 7.670810 3.928970 6.389356 1.090784 5.321534 3.639987 3.593854 5.739314 4.151868 4.863194 8.410291 8.661701 7.873769 7.417045 3.808402 3.077789 4.473190 7.164090 6.939191 1.783958 1.782525 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0869,2.8002,-1.2534;2.686,-1.1763,-1.4183;-2.6825,-1.1741,-.6616;-1.4372,1.8496,1.7739;-.355,.125,.7459;-1.3441,-.8372,1.3198;.8752,-.3369,.1801;-2.7193,-.6766,.667;-.8554,-2.2817,1.2407;2.0507,-.5257,.996;1.0503,-.6424,-1.1444;-.5246,1.4477,1.0659;3.1042,-.9737,.2581;2.08,-.2411,2.4698;.0705,-.5553,-2.2695;.4774,2.4439,.4858;-3.9034,-.9908,-1.3543;-1.4752,-.5517,2.3687;-3.4503,-1.2456,1.2633;-3.0205,.3759,.6791;.0935,-2.4198,1.7601;-.7369,-2.6027,.2063;-1.5998,-2.9269,1.7136;4.1031,-1.2023,.5984;3.0563,-.4768,2.8961;1.8669,.8125,2.6793;1.3244,-.8253,3.0034;.0119,-1.5009,-2.8161;-.9186,-.3322,-1.8744;.3561,.2302,-2.974;.3674,3.3764,1.031;1.5059,2.0927,.5049;-4.17,.073,-1.4233;-4.7275,-1.5286,-.8643;-3.7675,-1.391,-2.3599; 0.4386723 0.3268214 0.2971700 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= 514 514 514 514 514 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= 498 RedAO= T EigKep= 1.19D-06 NBF= 498 NBsUse= 497 1.00D-06 EigRej= 4.19D-07 NBFU= 497 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= 514 512 514 514 514 MxSgAt= 35 MxSgA2= 35. 1 3.07258637e-01 -9.75749468e-01 2.21937574e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000490758 0.007321311 -0.009272235 0.011178794 0.000647995 -0.010567553 0.009258611 -0.001479669 -0.003199521 -0.015651886 0.000928448 0.006877226 -0.001182550 0.001030153 -0.000857526 -0.003111751 -0.005911989 0.002196587 0.004154512 -0.001501519 0.000892248 -0.006775918 0.001970215 0.009098340 0.002150340 -0.005155708 0.000435953 -0.001856621 -0.000303092 0.003559691 -0.005342805 0.001703846 -0.004353586 0.008515513 0.001906127 -0.001471875 0.006611495 -0.002794598 0.007050594 -0.000077001 -0.001091248 0.003949032 -0.002147386 0.001427621 -0.002609639 0.003420137 -0.001263637 0.009416624 -0.006651084 0.001433609 -0.009584046 -0.000118263 0.001793278 0.000832300 -0.000367075 -0.001335178 -0.000934988 0.001423993 0.001195165 -0.000032710 0.000865702 0.000630995 0.000933461 -0.000377828 0.001578296 -0.001660010 -0.001466750 -0.000950572 -0.000366588 0.000724681 -0.000116100 0.000153298 0.001742294 -0.000439625 0.000489901 -0.001193808 0.001752351 0.000088212 -0.001642479 -0.000702037 -0.000358972 -0.000989615 -0.001976047 -0.000997148 -0.002051351 -0.000533781 0.001156923 0.001344452 0.001616081 -0.001042327 -0.001649164 -0.000294338 -0.000454451 -0.000080770 -0.001000669 -0.001108025 0.000233032 0.001989465 0.001262685 -0.000682967 -0.001737172 0.001176541 0.001302757 -0.000337975 -0.000698412 0.015651886 0.003890750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1531.97910039164 -1531.97910097510 -0.000000583467 -1531.97910097946 -0.000000004352 -1531.97910098113 -0.000000001678 -1531.97910098154 -0.000000000403 -1531.97910098164 -0.000000000099 -1531.97910098175 -0.000000000112 -1531.97910098157 0.000000000178 -1531.97910098162 -0.000000000052 -1531.97910098 9 1.527432157307e+03 -6.812761284625e+03 2.151886352256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605484278 LenY= 6605218538 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) PT186181.600S Tue Nov 8 15:30:36 2022 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.099601 -0.388990 -0.145196 -0.276443 0.352125 0.037606 -0.777538 -0.271433 -0.574797 -0.608352 0.911603 0.026888 0.313177 -0.514158 -0.263888 -0.680755 -0.208160 0.173856 0.138894 0.165574 0.133013 0.192475 0.149579 0.149488 0.151549 0.159024 0.147444 0.178361 0.190042 0.161230 0.233643 0.238665 0.132553 0.126146 0.147175 -0.00000 -101.54611 -88.88001 -19.13361 -19.10255 -14.35827 -10.28699 -10.24050 -10.22387 -10.22057 -10.21877 -10.21601 -10.21536 -10.20212 -10.19431 -10.18443 -10.17069 -10.16895 -9.46050 -7.96630 -7.22538 -7.21516 -7.21492 -5.92918 -5.92551 -5.92222 -1.05715 -1.04532 -0.95785 -0.88613 -0.85992 -0.79790 -0.79076 -0.75234 -0.72079 -0.71164 -0.70885 -0.66908 -0.66273 -0.61469 -0.59470 -0.57017 -0.52809 -0.51472 -0.50254 -0.49677 -0.48499 -0.47511 -0.46126 -0.44937 -0.44792 -0.43997 -0.43335 -0.42823 -0.42507 -0.41732 -0.41577 -0.40484 -0.39355 -0.38901 -0.37846 -0.37348 -0.37090 -0.36415 -0.35778 -0.35113 -0.32872 -0.31651 -0.30557 -0.27754 -0.26931 -0.26437 -0.25142 -0.23902 -0.03579 -0.02810 -0.00777 0.00016 0.00877 0.01032 0.01351 0.02301 0.02682 0.02869 0.03105 0.03947 0.04253 0.04587 0.05125 0.05526 0.05643 0.06186 0.06534 0.07214 0.07308 0.07533 0.07779 0.08121 0.08698 0.09591 0.10017 0.10107 0.10408 0.10763 0.11053 0.11585 0.11841 0.12239 0.12391 0.12713 0.13268 0.13760 0.14003 0.14425 0.14516 0.15287 0.15693 0.16133 0.16416 0.16636 0.17114 0.17436 0.17622 0.17893 0.17988 0.18631 0.18898 0.18939 0.19294 0.19532 0.19919 0.20054 0.20488 0.20644 0.21003 0.21869 0.22179 0.22632 0.22904 0.23258 0.23463 0.23921 0.24067 0.24665 0.25098 0.25435 0.25821 0.26300 0.26846 0.27369 0.27578 0.28140 0.28623 0.29058 0.29344 0.29684 0.30530 0.30781 0.31632 0.32361 0.32802 0.33056 0.33631 0.33760 0.34099 0.35333 0.35533 0.36268 0.36860 0.37218 0.37705 0.38613 0.38737 0.39629 0.40531 0.41779 0.42623 0.42749 0.43230 0.43590 0.44644 0.45160 0.45758 0.46862 0.46920 0.47984 0.48441 0.50286 0.50831 0.51526 0.51904 0.52774 0.53725 0.54253 0.55947 0.56456 0.56527 0.57435 0.57952 0.58512 0.58894 0.59892 0.60560 0.60780 0.61744 0.62753 0.63561 0.64150 0.64522 0.65022 0.66344 0.66740 0.66862 0.67663 0.69026 0.69647 0.70326 0.70567 0.70971 0.71364 0.71805 0.72382 0.72962 0.73221 0.74052 0.74677 0.75596 0.75748 0.76103 0.77125 0.78033 0.78482 0.79208 0.79776 0.80762 0.81917 0.82763 0.84121 0.85590 0.86063 0.88262 0.88723 0.89853 0.90456 0.91045 0.93375 0.94172 0.94951 0.95427 0.97600 0.97890 0.98976 1.00095 1.01295 1.03430 1.04142 1.04980 1.06500 1.06702 1.07691 1.07925 1.09103 1.11116 1.11709 1.13489 1.14440 1.15959 1.17138 1.19528 1.20355 1.22116 1.22944 1.24130 1.24946 1.26465 1.28019 1.28822 1.29209 1.30547 1.32000 1.33351 1.34828 1.35296 1.40424 1.41854 1.42879 1.43398 1.44324 1.44730 1.46201 1.48113 1.48665 1.49898 1.51665 1.52441 1.53311 1.53793 1.54785 1.55579 1.56053 1.57122 1.57438 1.58404 1.59224 1.59791 1.60361 1.61033 1.61683 1.62782 1.63342 1.64274 1.64715 1.64965 1.66062 1.67025 1.67758 1.68557 1.68924 1.70949 1.71083 1.72370 1.73429 1.74206 1.74907 1.75549 1.76938 1.78327 1.78817 1.79951 1.81064 1.82146 1.84164 1.84512 1.85087 1.86243 1.87294 1.89198 1.90154 1.90947 1.93425 1.96029 1.99069 1.99796 2.01453 2.02417 2.02617 2.03606 2.04869 2.05811 2.06976 2.07750 2.08139 2.09917 2.12444 2.12660 2.13725 2.14748 2.16058 2.17898 2.18845 2.20071 2.21483 2.22887 2.23955 2.24648 2.28582 2.31287 2.33785 2.34495 2.34883 2.38378 2.38853 2.41308 2.41632 2.42123 2.43538 2.45231 2.46595 2.47301 2.48863 2.50157 2.51880 2.52533 2.52992 2.53147 2.53444 2.55065 2.55698 2.56256 2.57368 2.58347 2.59679 2.60563 2.61692 2.63303 2.63501 2.63742 2.67033 2.67417 2.69737 2.70630 2.71348 2.74087 2.76151 2.76996 2.79256 2.79613 2.80243 2.82531 2.84640 2.85169 2.86102 2.87309 2.89174 2.90139 2.92026 2.93642 2.97520 2.97824 2.99925 3.02524 3.03065 3.04195 3.04902 3.06242 3.08943 3.13081 3.16992 3.19922 3.22291 3.23481 3.24402 3.24752 3.26401 3.29340 3.31049 3.35609 3.37715 3.40081 3.44886 3.48275 3.55600 3.66191 3.68502 3.76879 3.77889 3.78880 3.79940 3.80871 3.81519 3.82969 3.83242 3.84555 3.85666 3.87427 3.93497 4.02389 4.09115 4.10248 4.13889 4.16181 4.21821 4.30001 4.31667 4.41241 4.89273 5.01198 5.10179 5.13988 5.26632 5.43129 5.68917 5.79907 8.02217 9.81967 17.30693 17.48296 17.54230 23.63119 23.80755 23.82141 23.83253 23.87726 23.91551 23.91929 23.96861 23.98772 24.00239 24.12078 24.15955 25.99190 26.13476 26.55584 35.62260 49.95465 50.03601 189.19876 215.82052 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085269 -0.425940 -0.168619 -0.273685 0.356733 0.158624 -0.797484 -0.333339 -0.583574 -0.472789 0.876862 -0.018258 0.240141 -0.497909 -0.313280 -0.642344 -0.219289 0.171801 0.142772 0.171425 0.141678 0.190832 0.149913 0.152450 0.153670 0.159858 0.152947 0.154598 0.218799 0.180215 0.233836 0.240413 0.136525 0.128404 0.148746 -0.00000 2.89789093e-01 -9.41787078e-01 2.20883788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7366 -2.3938 0.5614 2.5667 -109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026 7.4907 -8.0241 0.5334 6.3068 8.8002 -2.0026 -29.3676 5.3192 -16.7443 3.3519 -16.9279 -0.1110 -2.1532 -13.0178 4.5390 11.5148 -2687.8169 -1821.4348 -1473.2112 9.2076 82.7101 47.3512 22.1158 39.1427 -22.9019 -800.4164 -727.0985 -558.6218 -21.4747 25.4734 32.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1531.979101 2.446E-9 1.91E-6 0.2698544,-3.8195204,3.549666,3.7387743,8.4183065,-1.3837716 C01 [X(C12H18Cl1N1O2S1)] 0.3952069 -0.9292128 0.0102601 0.000001527 0.000001949 0.000000539 -0.000001973 0.000005945 0.000003430 0.000000629 0.000004834 -0.000000659 -0.000000292 0.000001602 -0.000000081 -0.000000413 0.000005578 -0.000004376 0.000001676 -0.000003543 -0.000001078 -0.000000196 0.000002161 0.000004301 0.000000931 -0.000001029 0.000000329 -0.000001470 0.000000200 -0.000000711 -0.000000181 0.000001746 0.000000549 0.000002535 -0.000005336 -0.000001904 -0.000001606 -0.000003656 0.000005364 0.000001832 -0.000004176 -0.000002009 -0.000000509 -0.000000059 -0.000001157 -0.000002023 -0.000003787 0.000000400 -0.000001539 0.000000501 -0.000005037 0.000000803 -0.000001879 0.000001783 -0.000000612 0.000001000 -0.000000429 -0.000001262 0.000001515 -0.000000419 0.000000908 0.000002847 -0.000000074 0.000000129 -0.000000761 0.000000374 0.000000224 -0.000000840 0.000000183 -0.000000326 0.000000094 0.000000294 -0.000000150 -0.000001830 0.000000370 -0.000000405 -0.000001062 0.000000587 0.000000582 -0.000000452 0.000001013 -0.000000820 -0.000000135 -0.000000131 0.000000223 -0.000000385 -0.000001005 -0.000000280 -0.000000040 -0.000001105 0.000000923 -0.000000702 0.000000484 0.000000429 -0.000000967 0.000000058 0.000000898 -0.000001373 0.000001502 -0.000000249 0.000000881 -0.000000902 -0.000000337 0.000000383 -0.000000554 0.000000394 0.000000773 0.000000071 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.131,2.913,-.3573;3.1075,-.5177,-.938;-2.2,-1.2872,-1.733;-2.1203,.882,1.7185;-.5365,-.298,.5779;-1.442,-1.4866,.551;.854,-.4274,.2671;-2.6336,-1.2568,-.3819;-.6964,-2.7711,.1961;1.8219,-.7563,1.2859;1.3843,-.265,-.9863;-1.0111,.8245,1.2068;3.081,-.8336,.7724;1.4561,-.967,2.7267;.6937,.0885,-2.2636;-.0979,2.0484,1.2413;-3.2389,-1.0081,-2.6532;-1.8625,-1.5734,1.5582;-3.3684,-2.0579,-.203;-3.1138,-.3008,-.1499;.1147,-2.9777,.8952;-.2849,-2.7236,-.8116;-1.4017,-3.6047,.2363;3.9978,-1.0621,1.2951;2.3326,-1.2324,3.3198;1.014,-.0657,3.1644;.7151,-1.7643,2.837;.935,-.6279,-3.0542;-.3838,.0726,-2.1114;.9889,1.0848,-2.6025;-.4977,2.7364,1.9801;.9439,1.8124,1.4425;-3.6692,-.0115,-2.4825;-4.0437,-1.7542,-2.5884;-2.8032,-1.0428,-3.6526; Gaussian 16 GINC-DUBNIO APULGAR Optimization dimethenamid CONF57 gas EM64L-G16RevC.01 99 C1[X(C12H18ClNO2S)] 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.131,2.913,-.3573;3.1075,-.5177,-.938;-2.2,-1.2872,-1.733;-2.1203,.882,1.7185;-.5365,-.298,.5779;-1.442,-1.4866,.551;.854,-.4274,.2671;-2.6336,-1.2568,-.3819;-.6964,-2.7711,.1961;1.8219,-.7563,1.2859;1.3843,-.265,-.9863;-1.0111,.8245,1.2068;3.081,-.8336,.7724;1.4561,-.967,2.7267;.6937,.0885,-2.2636;-.0979,2.0484,1.2413;-3.2389,-1.0081,-2.6532;-1.8625,-1.5735,1.5582;-3.3684,-2.0579,-.203;-3.1138,-.3008,-.1499;.1147,-2.9777,.8952;-.2849,-2.7236,-.8116;-1.4017,-3.6047,.2363;3.9978,-1.0621,1.2951;2.3326,-1.2324,3.3198;1.014,-.0657,3.1644;.7151,-1.7643,2.837;.935,-.6279,-3.0542;-.3838,.0726,-2.1114;.9889,1.0848,-2.6025;-.4977,2.7364,1.9801;.9439,1.8124,1.4425;-3.6692,-.0115,-2.4825;-4.0437,-1.7542,-2.5884;-2.8032,-1.0428,-3.6526; Optimization dimethenamid CONF57 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/dimethenamid/gas/CONF57/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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.8178 1.7423 1.7396 1.4192 1.4156 1.2229 1.4945 1.4307 1.3714 1.5307 1.527 1.0949 1.4433 1.3706 1.1017 1.0948 1.0905 1.0895 1.0927 1.362 1.5013 1.4945 1.5274 1.0798 1.0911 1.0951 1.094 1.0938 1.0882 1.0931 1.0858 1.087 1.0989 1.0993 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 92.2084 112.9788 120.8681 116.7119 120.6655 111.3019 112.1669 106.2139 111.3917 105.8818 109.5447 121.2672 124.333 114.3988 109.8257 110.0496 110.7602 108.1262 110.0804 107.941 111.9388 111.2663 108.544 108.6765 108.1753 108.121 111.5146 123.0962 125.3863 109.8864 121.0029 129.1073 122.9777 119.6783 117.3405 111.9912 120.096 127.9121 111.1053 111.4946 111.3503 107.8893 108.1797 106.6231 111.1544 109.5468 110.841 108.0553 108.2553 108.9134 110.5076 106.8726 106.4679 107.6353 113.7852 111.3791 111.4227 111.4137 107.2266 108.6453 109.1193 108.9574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 32 -0.1351 179.2548 0.2106 179.9327 -176.7293 64.3484 -54.9278 59.928 -61.5903 179.2701 -124.3639 1.1989 120.8474 70.6274 -163.8098 -44.1613 -87.7725 91.8462 76.6446 -103.7366 -0.6183 -179.9333 -165.6593 15.0258 71.7704 -168.1314 -50.4361 -54.2223 65.876 -176.4288 -173.2351 -53.1368 64.5584 58.2179 -63.5997 177.5458 -176.2684 61.914 -56.9406 -59.4648 178.7176 59.863 179.7785 -0.7989 0.1242 179.5468 -179.6084 1.0655 0.0338 -179.2923 -0.2241 -179.9194 -179.6308 0.6739 178.4645 -61.1461 57.804 -2.1944 118.195 -122.8549 53.1821 172.5253 -67.2629 -127.5572 -8.214 111.9978 -101.0273 15.3365 139.263 78.3113 -165.3249 -41.3984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00100 0.00290 0.00337 0.00389 0.00469 0.00571 0.00947 0.01154 0.01257 0.01442 0.01532 0.02001 0.02084 0.03376 0.03834 0.04269 0.04457 0.04481 0.04645 0.04993 0.05054 0.05413 0.05651 0.05661 0.05708 0.05774 0.05904 0.06474 0.07272 0.08527 0.08628 0.08736 0.09653 0.10340 0.12191 0.12316 0.12407 0.12438 0.13146 0.13290 0.13711 0.14065 0.14572 0.14763 0.14902 0.15210 0.15264 0.16106 0.17509 0.17903 0.17942 0.18234 0.18592 0.18759 0.19222 0.19792 0.20871 0.21187 0.22148 0.22596 0.23234 0.24159 0.25593 0.26016 0.27137 0.29910 0.30516 0.31070 0.31419 0.31566 0.32109 0.32378 0.32520 0.32647 0.32811 0.33013 0.33267 0.33562 0.33621 0.33852 0.34008 0.34349 0.34408 0.34748 0.34770 0.35208 0.35744 0.36146 0.36608 0.36787 0.39888 0.40100 0.41952 0.45886 0.48996 0.52226 0.55518 0.79288 Angle between quadratic step and forces= 73.84 degrees. 1 2 0.00023116 0.00000005 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.43511 3.29244 3.28728 2.68199 2.67508 2.31094 2.82424 2.70357 2.59155 2.89254 2.88569 2.06911 2.72737 2.59003 2.08188 2.06878 2.06078 2.05893 2.06492 2.57388 2.83706 2.82415 2.88637 2.04044 2.06183 2.06947 2.06744 2.06696 2.05644 2.06562 2.05190 2.05408 2.07656 2.07740 2.06128 1.60934 1.97185 2.10955 2.03701 2.10601 1.94258 1.95768 1.85378 1.94415 1.84799 1.91192 2.11651 2.17002 1.99664 1.91682 1.92073 1.93313 1.88716 1.92127 1.88393 1.95370 1.94196 1.89445 1.89676 1.88801 1.88707 1.94630 2.14843 2.18840 1.91788 2.11190 2.25335 2.14637 2.08878 2.04798 1.95462 2.09607 2.23249 1.93915 1.94595 1.94343 1.88302 1.88809 1.86092 1.94001 1.91195 1.93454 1.88592 1.88941 1.90090 1.92872 1.86528 1.85822 1.87859 1.98593 1.94393 1.94469 1.94454 1.87146 1.89622 1.90449 1.90167 -0.00236 3.12859 0.00367 3.14042 -3.08451 1.12309 -0.95867 1.04594 -1.07495 3.12885 -2.17056 0.02093 2.10919 1.23268 -2.85902 -0.77076 -1.53192 1.60302 1.33770 -1.81055 -0.01079 -3.14043 -2.89130 0.26225 1.25263 -2.93445 -0.88028 -0.94636 1.14975 -3.07926 -3.02352 -0.92741 1.12676 1.01609 -1.11002 3.09876 -3.07646 1.08060 -0.99380 -1.03786 3.11921 1.04481 3.13773 -0.01394 0.00217 3.13368 -3.13476 0.01860 0.00059 -3.12924 -0.00391 -3.14019 -3.13515 0.01176 3.11479 -1.06720 1.00887 -0.03830 2.06289 -2.14422 0.92820 3.01113 -1.17396 -2.22629 -0.14336 1.95473 -1.76326 0.26767 2.43060 1.36679 -2.88546 -0.72254 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00009 0.00008 -0.00007 -0.00007 -0.00042 -0.00043 -0.00043 -0.00006 -0.00007 -0.00007 -0.00011 -0.00008 -0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00008 -0.00013 -0.00019 0.00000 0.00002 0.00011 0.00013 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00008 -0.00004 -0.00003 -0.00010 -0.00008 0.00003 0.00003 -0.00001 -0.00001 -0.00053 -0.00054 -0.00053 -0.00049 -0.00050 -0.00049 -0.00011 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00017 -0.00015 -0.00020 -0.00019 -0.00017 -0.00022 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00009 0.00008 -0.00007 -0.00007 -0.00042 -0.00043 -0.00043 -0.00006 -0.00007 -0.00007 -0.00011 -0.00008 -0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00008 -0.00013 -0.00019 0.00000 0.00002 0.00011 0.00013 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00008 -0.00004 -0.00003 -0.00010 -0.00008 0.00003 0.00003 -0.00001 -0.00001 -0.00053 -0.00054 -0.00053 -0.00049 -0.00050 -0.00049 -0.00011 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00017 -0.00015 -0.00020 -0.00019 -0.00017 -0.00022 3.43510 3.29243 3.28727 2.68199 2.67507 2.31094 2.82425 2.70357 2.59155 2.89253 2.88569 2.06911 2.72737 2.59003 2.08188 2.06879 2.06078 2.05893 2.06492 2.57388 2.83706 2.82415 2.88637 2.04044 2.06184 2.06947 2.06743 2.06697 2.05644 2.06562 2.05190 2.05408 2.07656 2.07740 2.06128 1.60935 1.97185 2.10954 2.03700 2.10600 1.94256 1.95770 1.85378 1.94418 1.84797 1.91191 2.11652 2.17001 1.99663 1.91682 1.92073 1.93312 1.88717 1.92126 1.88393 1.95370 1.94198 1.89445 1.89676 1.88801 1.88707 1.94630 2.14843 2.18841 1.91788 2.11190 2.25334 2.14638 2.08878 2.04797 1.95461 2.09608 2.23249 1.93916 1.94596 1.94342 1.88301 1.88810 1.86093 1.94001 1.91197 1.93453 1.88593 1.88940 1.90089 1.92877 1.86528 1.85822 1.87858 1.98590 1.94392 1.94470 1.94453 1.87146 1.89622 1.90448 1.90167 -0.00226 3.12867 0.00360 3.14035 -3.08493 1.12266 -0.95910 1.04588 -1.07502 3.12879 -2.17067 0.02084 2.10911 1.23268 -2.85899 -0.77073 -1.53193 1.60294 1.33757 -1.81074 -0.01079 -3.14041 -2.89119 0.26238 1.25262 -2.93444 -0.88027 -0.94638 1.14974 -3.07927 -3.02355 -0.92743 1.12674 1.01609 -1.11003 3.09874 -3.07647 1.08059 -0.99382 -1.03787 3.11920 1.04479 3.13771 -0.01392 0.00221 3.13376 -3.13479 0.01857 0.00049 -3.12933 -0.00388 -3.14016 -3.13516 0.01175 3.11426 -1.06774 1.00834 -0.03879 2.06239 -2.14472 0.92809 3.01104 -1.17405 -2.22642 -0.14347 1.95463 -1.76343 0.26752 2.43040 1.36660 -2.88563 -0.72275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001197 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.500393e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.8178 1.7423 1.7396 1.4192 1.4156 1.2229 1.4945 1.4307 1.3714 1.5307 1.527 1.0949 1.4433 1.3706 1.1017 1.0948 1.0905 1.0895 1.0927 1.362 1.5013 1.4945 1.5274 1.0798 1.0911 1.0951 1.094 1.0938 1.0882 1.0931 1.0858 1.087 1.0989 1.0993 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 92.2084 112.9788 120.8681 116.7119 120.6655 111.3019 112.1669 106.2139 111.3917 105.8818 109.5447 121.2672 124.333 114.3988 109.8257 110.0496 110.7602 108.1262 110.0804 107.941 111.9388 111.2663 108.544 108.6765 108.1753 108.121 111.5146 123.0962 125.3863 109.8864 121.0029 129.1073 122.9777 119.6783 117.3405 111.9912 120.096 127.9121 111.1053 111.4946 111.3503 107.8893 108.1797 106.6231 111.1544 109.5468 110.841 108.0553 108.2553 108.9134 110.5076 106.8726 106.4679 107.6353 113.7852 111.3791 111.4227 111.4137 107.2266 108.6453 109.1193 108.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 -0.1351 179.2548 0.2106 179.9327 -176.7293 64.3484 -54.9278 59.928 -61.5903 179.2701 -124.3639 1.1989 120.8474 70.6274 -163.8098 -44.1613 -87.7725 91.8462 76.6446 -103.7366 -0.6183 -179.9333 -165.6593 15.0258 71.7704 -168.1314 -50.4361 -54.2223 65.876 -176.4288 -173.2351 -53.1368 64.5584 58.2179 -63.5997 177.5458 -176.2684 61.914 -56.9406 -59.4648 178.7176 59.863 179.7785 -0.7989 0.1242 179.5468 -179.6084 1.0655 0.0338 -179.2923 -0.2241 -179.9194 -179.6308 0.6739 178.4645 -61.1461 57.804 -2.1944 118.195 -122.8549 53.1821 172.5253 -67.2629 -127.5572 -8.214 111.9978 -101.0273 15.3365 139.263 78.3113 -165.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 515 A 498 A 498 787 515 73 73 1601.5096697606 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 -0.0459956800 0.000000 4.753464 0.000000 4.880072 5.421630 0.000000 3.520086 6.028782 4.077358 0.000000 3.368865 3.952823 3.014306 2.280764 0.000000 4.679761 4.884079 2.414700 2.726439 1.494526 0.000000 3.538119 2.557070 3.750566 3.559162 1.430669 2.544496 0.000000 4.863247 5.815155 1.419250 3.041408 2.497727 1.530664 3.643185 0.000000 5.738888 4.564378 2.860808 4.205990 2.507518 1.527042 2.811020 2.525842 0.000000 4.469654 2.579855 5.056819 4.290892 2.504644 3.424422 1.443263 4.783689 3.404230 0.000000 3.576566 1.742283 3.801324 4.573180 2.477331 3.441488 1.370585 4.182445 3.465241 2.365539 0.000000 2.753664 4.833695 3.809859 1.222895 1.371391 2.440678 2.434927 3.080342 3.748161 3.245137 3.425586 0.000000 5.062700 1.739551 5.862794 5.558071 3.662123 4.575326 2.319485 5.845406 4.284251 1.362037 2.509017 4.436619 0.000000 5.204254 4.044612 5.775640 4.150363 3.005860 3.660960 2.589067 5.145177 3.780403 1.501308 3.779412 3.406835 2.545064 0.000000 3.506004 2.819814 3.247679 4.940149 3.120315 3.868303 2.587664 4.052306 4.019877 3.819100 1.494477 3.935892 3.970785 5.157309 0.000000 1.817783 4.648533 4.938776 2.382873 2.477444 3.844363 2.825682 4.470925 4.967660 3.399041 3.537078 1.527401 4.316387 3.703161 4.092928 0.000000 5.505002 6.592356 1.415591 4.892413 4.271653 3.704624 5.061328 2.363645 4.206051 6.418050 4.970403 4.818789 7.190730 7.140522 4.101121 5.863026 0.000000 5.176442 5.660976 3.320830 2.474174 2.084780 1.094925 3.218699 2.111649 2.156252 3.783711 4.327636 2.568776 5.059965 3.570137 4.888974 4.041256 4.466544 0.000000 5.934194 6.697045 2.073658 3.727377 3.424499 2.146134 4.550694 1.101682 2.794236 5.554324 5.139738 3.981556 6.636717 5.748814 5.035238 5.444628 2.668763 2.367374 0.000000 4.389551 6.274767 2.077069 2.424254 2.678084 2.166121 3.991656 1.094753 3.473607 5.160405 4.575355 2.743723 6.285721 5.440768 4.372159 4.068103 2.604317 2.470446 1.776293 0.000000 6.027442 4.285933 3.888826 4.535501 2.775956 2.182985 2.728655 3.485055 1.090517 2.828794 3.537061 3.977635 3.662176 3.032615 4.440111 5.042486 5.264665 2.514137 3.766195 4.322190 0.000000 5.656979 4.048467 2.565149 4.771868 2.806710 2.173906 2.780876 2.802245 1.089540 3.564870 2.976807 4.146110 4.172575 4.316914 3.312626 5.198170 3.880796 3.070466 3.212783 3.782950 1.771237 0.000000 6.666921 5.589395 3.144234 4.779585 3.435114 2.141778 3.896767 2.722572 1.092709 4.427952 4.517769 4.551105 5.297283 4.618052 4.927416 5.887902 4.297288 2.466980 2.540424 3.741199 1.768228 1.766831 0.000000 5.964827 2.464882 6.901678 6.433498 4.653827 5.506905 3.367959 6.842965 5.115080 2.197343 3.559536 5.353154 1.079754 2.918721 4.990528 5.143198 8.243887 5.888460 7.582724 7.296738 4.348383 5.053726 6.061417 0.000000 6.064218 4.386350 6.788053 5.182908 4.077084 4.688114 3.486143 6.194029 4.615110 2.150357 4.514114 4.458222 2.684828 1.091076 5.966963 4.581534 8.171139 4.562647 6.752233 6.524498 3.720729 5.112998 5.392624 2.627075 0.000000 4.752510 4.627800 5.983834 3.579468 3.024571 3.857579 2.924169 5.224965 4.365200 2.158251 4.171917 2.953966 3.253250 1.095116 5.439593 3.066574 7.267692 3.623157 5.874854 5.298902 3.799721 4.955773 5.189789 3.659232 1.767425 0.000000 5.726827 4.639835 5.441497 4.036488 2.969865 3.155319 2.900184 4.672529 3.159100 2.155646 4.160895 3.512719 3.275093 1.094040 5.426675 4.212287 6.807893 2.883656 5.099282 5.071825 2.367164 3.902834 3.825109 3.694168 1.769809 1.755476 0.000000 4.576813 3.034831 3.465316 5.864532 3.932628 4.402794 3.328259 4.502351 4.221258 4.431642 2.147013 4.904285 4.392110 5.814158 1.093790 5.165279 4.210279 5.476675 5.356633 4.993409 4.668188 3.302904 5.014835 5.337182 6.553304 6.244391 6.003762 0.000000 3.347966 3.730180 2.300220 4.282403 2.718954 3.261769 2.727471 3.133721 3.675413 4.134439 2.122721 3.459647 4.598075 5.279434 1.088221 3.902077 3.100514 4.285103 4.133916 3.382295 4.311868 3.085084 4.479973 5.664775 6.211192 5.459549 5.391451 1.765906 0.000000 3.104442 3.134845 4.068433 5.327259 3.788647 4.739876 3.246463 4.851525 5.053794 4.382190 2.142581 4.310284 4.409947 5.729615 1.093077 4.109099 4.717781 5.701659 5.883987 4.976700 5.431641 4.397063 5.980453 5.371593 6.499896 5.880613 6.146595 1.772072 1.774873 0.000000 2.372572 5.665865 5.733598 2.477857 3.342891 4.557139 3.843281 5.107549 5.792589 4.249812 4.620585 2.125288 5.197174 4.253176 5.141939 1.085818 6.557638 4.540399 5.999348 4.539269 5.848346 6.135967 6.638349 5.925122 5.055319 3.396999 4.739314 6.222086 4.883564 5.092941 0.000000 2.367716 3.972076 5.438352 3.214208 2.718973 4.167853 2.531061 5.054459 5.025185 2.719100 3.226235 2.203097 3.466657 3.104282 4.095060 1.086971 6.498134 4.399256 6.023576 4.844186 4.892113 5.212117 6.025135 4.196508 3.837121 2.548980 3.845759 5.116130 4.173708 4.110163 1.794714 0.000000 5.058457 6.968903 2.085118 4.565791 4.388855 4.042065 5.309684 2.652520 4.860867 6.701335 5.276471 4.623347 7.538977 7.370013 4.369482 5.555574 1.098867 4.693786 3.078079 2.415247 5.875817 4.647705 5.044285 8.611458 8.436732 7.336425 7.112755 4.680271 3.307404 4.786905 6.125715 6.325607 0.000000 6.486067 7.442560 2.085355 5.403547 4.944281 4.086007 5.822471 2.665320 4.471189 7.100027 5.852121 5.499918 7.931168 7.688700 5.093425 6.685431 1.099312 4.688743 2.497629 2.987187 5.560918 4.269085 4.287541 8.956865 8.708291 7.843787 7.216633 5.125644 4.118178 5.778166 7.321878 7.337870 1.785612 0.000000 5.800643 6.525388 2.026891 5.746284 4.856868 4.440647 5.396043 3.282009 4.715697 6.772135 5.024850 5.505576 7.365326 7.670810 3.928970 6.389356 1.090784 5.321534 3.639987 3.593854 5.739314 4.151868 4.863194 8.410291 8.661701 7.873769 7.417045 3.808402 3.077789 4.473190 7.164090 6.939191 1.783958 1.782525 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0869,2.8002,-1.2534;2.686,-1.1763,-1.4183;-2.6825,-1.1741,-.6616;-1.4372,1.8496,1.7739;-.355,.125,.7459;-1.3441,-.8372,1.3198;.8752,-.3369,.1801;-2.7193,-.6766,.667;-.8554,-2.2817,1.2407;2.0507,-.5257,.996;1.0503,-.6424,-1.1444;-.5246,1.4477,1.0659;3.1042,-.9737,.2581;2.08,-.2411,2.4698;.0705,-.5553,-2.2695;.4774,2.4439,.4858;-3.9034,-.9908,-1.3543;-1.4752,-.5517,2.3687;-3.4503,-1.2456,1.2633;-3.0205,.3759,.6791;.0935,-2.4198,1.7601;-.7369,-2.6027,.2063;-1.5998,-2.9269,1.7136;4.1031,-1.2023,.5984;3.0563,-.4768,2.8961;1.8669,.8125,2.6793;1.3244,-.8253,3.0034;.0119,-1.5009,-2.8161;-.9186,-.3322,-1.8744;.3561,.2302,-2.974;.3674,3.3764,1.031;1.5059,2.0927,.5049;-4.17,.073,-1.4233;-4.7275,-1.5286,-.8643;-3.7675,-1.391,-2.3599; 0.4386723 0.3268214 0.2971700 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= 498 RedAO= T EigKep= 1.19D-06 NBF= 498 NBsUse= 497 1.00D-06 EigRej= 4.19D-07 NBFU= 497 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= 514 512 514 514 514 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1531.97910098172 -1531.97910098157 0.000000000153 -1531.97910098 2 1.527432157437e+03 -6.812761284464e+03 2.151886351965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605484278 LenY= 6605218538 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. 10802 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 86.36% of shell-pairs survive, threshold= 0.20 IRatSp=86. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.10D-14 1.00D-09 XBig12= 1.87D+02 5.28D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.10D-14 1.00D-09 XBig12= 5.14D+01 1.82D+00. 105 vectors produced by pass 2 Test12= 3.10D-14 1.00D-09 XBig12= 4.70D-01 8.87D-02. 105 vectors produced by pass 3 Test12= 3.10D-14 1.00D-09 XBig12= 1.97D-03 4.22D-03. 105 vectors produced by pass 4 Test12= 3.10D-14 1.00D-09 XBig12= 6.48D-06 2.17D-04. 93 vectors produced by pass 5 Test12= 3.10D-14 1.00D-09 XBig12= 9.65D-09 9.00D-06. 34 vectors produced by pass 6 Test12= 3.10D-14 1.00D-09 XBig12= 9.90D-12 2.78D-07. 3 vectors produced by pass 7 Test12= 3.10D-14 1.00D-09 XBig12= 1.01D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 655 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.746 -10.039 163.980 -3.499 5.020 190.212 284.462 -25.071 238.337 -14.004 17.505 307.492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78067.700S Tue Nov 8 16:52:02 2022 -101.54611 -88.88001 -19.13361 -19.10255 -14.35827 -10.28699 -10.24050 -10.22387 -10.22057 -10.21877 -10.21601 -10.21536 -10.20212 -10.19431 -10.18443 -10.17069 -10.16895 -9.46050 -7.96630 -7.22538 -7.21516 -7.21492 -5.92918 -5.92551 -5.92222 -1.05715 -1.04532 -0.95785 -0.88613 -0.85992 -0.79790 -0.79076 -0.75234 -0.72079 -0.71164 -0.70885 -0.66908 -0.66273 -0.61469 -0.59470 -0.57017 -0.52809 -0.51472 -0.50254 -0.49677 -0.48499 -0.47511 -0.46126 -0.44937 -0.44792 -0.43997 -0.43335 -0.42823 -0.42507 -0.41732 -0.41577 -0.40484 -0.39355 -0.38901 -0.37846 -0.37348 -0.37090 -0.36415 -0.35778 -0.35113 -0.32872 -0.31651 -0.30557 -0.27754 -0.26931 -0.26437 -0.25142 -0.23902 -0.03579 -0.02810 -0.00777 0.00016 0.00877 0.01032 0.01351 0.02301 0.02682 0.02869 0.03105 0.03947 0.04253 0.04587 0.05125 0.05526 0.05643 0.06186 0.06534 0.07214 0.07308 0.07533 0.07779 0.08121 0.08698 0.09591 0.10017 0.10107 0.10408 0.10763 0.11053 0.11585 0.11841 0.12239 0.12391 0.12713 0.13268 0.13760 0.14003 0.14425 0.14516 0.15287 0.15693 0.16133 0.16416 0.16636 0.17114 0.17436 0.17622 0.17893 0.17988 0.18631 0.18898 0.18939 0.19294 0.19532 0.19919 0.20054 0.20488 0.20644 0.21003 0.21869 0.22179 0.22632 0.22904 0.23258 0.23463 0.23921 0.24067 0.24665 0.25098 0.25435 0.25821 0.26300 0.26846 0.27369 0.27578 0.28140 0.28623 0.29058 0.29344 0.29684 0.30530 0.30781 0.31632 0.32361 0.32802 0.33056 0.33631 0.33760 0.34099 0.35333 0.35533 0.36268 0.36860 0.37218 0.37705 0.38613 0.38737 0.39629 0.40531 0.41779 0.42623 0.42749 0.43230 0.43590 0.44644 0.45160 0.45758 0.46862 0.46920 0.47984 0.48441 0.50286 0.50831 0.51526 0.51904 0.52774 0.53725 0.54253 0.55947 0.56456 0.56527 0.57435 0.57952 0.58512 0.58894 0.59892 0.60560 0.60780 0.61744 0.62753 0.63561 0.64150 0.64522 0.65022 0.66344 0.66740 0.66862 0.67663 0.69026 0.69647 0.70326 0.70567 0.70971 0.71364 0.71805 0.72382 0.72962 0.73221 0.74052 0.74677 0.75596 0.75748 0.76103 0.77125 0.78033 0.78482 0.79208 0.79776 0.80762 0.81917 0.82763 0.84121 0.85590 0.86063 0.88262 0.88723 0.89853 0.90456 0.91045 0.93375 0.94172 0.94951 0.95427 0.97600 0.97890 0.98976 1.00095 1.01295 1.03430 1.04142 1.04980 1.06500 1.06702 1.07691 1.07925 1.09103 1.11116 1.11709 1.13489 1.14440 1.15959 1.17138 1.19528 1.20355 1.22116 1.22944 1.24130 1.24946 1.26465 1.28019 1.28822 1.29209 1.30547 1.32000 1.33351 1.34828 1.35296 1.40424 1.41854 1.42879 1.43398 1.44324 1.44730 1.46201 1.48113 1.48665 1.49898 1.51665 1.52441 1.53311 1.53793 1.54785 1.55579 1.56053 1.57122 1.57438 1.58404 1.59224 1.59791 1.60361 1.61033 1.61683 1.62782 1.63342 1.64274 1.64715 1.64965 1.66062 1.67025 1.67758 1.68557 1.68924 1.70949 1.71083 1.72370 1.73429 1.74206 1.74907 1.75549 1.76938 1.78327 1.78817 1.79951 1.81064 1.82146 1.84164 1.84512 1.85087 1.86243 1.87294 1.89198 1.90154 1.90947 1.93425 1.96029 1.99069 1.99796 2.01453 2.02417 2.02617 2.03606 2.04869 2.05811 2.06976 2.07750 2.08139 2.09917 2.12444 2.12660 2.13725 2.14748 2.16058 2.17898 2.18845 2.20071 2.21483 2.22887 2.23955 2.24648 2.28582 2.31287 2.33785 2.34495 2.34883 2.38378 2.38853 2.41308 2.41632 2.42123 2.43538 2.45231 2.46595 2.47301 2.48863 2.50157 2.51880 2.52533 2.52992 2.53147 2.53444 2.55065 2.55698 2.56256 2.57368 2.58347 2.59679 2.60563 2.61692 2.63303 2.63501 2.63742 2.67033 2.67417 2.69737 2.70630 2.71348 2.74087 2.76151 2.76996 2.79256 2.79613 2.80243 2.82531 2.84640 2.85169 2.86102 2.87309 2.89174 2.90139 2.92026 2.93642 2.97520 2.97824 2.99925 3.02524 3.03065 3.04195 3.04902 3.06242 3.08943 3.13081 3.16992 3.19922 3.22291 3.23481 3.24402 3.24752 3.26401 3.29340 3.31049 3.35609 3.37715 3.40081 3.44886 3.48275 3.55600 3.66191 3.68502 3.76879 3.77889 3.78880 3.79940 3.80871 3.81519 3.82969 3.83242 3.84555 3.85666 3.87427 3.93497 4.02389 4.09115 4.10248 4.13889 4.16181 4.21821 4.30001 4.31667 4.41241 4.89273 5.01198 5.10179 5.13988 5.26632 5.43129 5.68917 5.79907 8.02217 9.81967 17.30693 17.48296 17.54230 23.63119 23.80755 23.82141 23.83253 23.87726 23.91551 23.91929 23.96861 23.98772 24.00239 24.12078 24.15955 25.99190 26.13476 26.55584 35.62260 49.95465 50.03601 189.19876 215.82052 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085269 -0.425940 -0.168619 -0.273685 0.356733 0.158624 -0.797484 -0.333339 -0.583574 -0.472789 0.876862 -0.018258 0.240141 -0.497909 -0.313280 -0.642344 -0.219289 0.171801 0.142772 0.171425 0.141678 0.190832 0.149913 0.152450 0.153670 0.159858 0.152947 0.154598 0.218799 0.180215 0.233836 0.240413 0.136525 0.128404 0.148746 -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 Cl S O O N C C C C C C C C C C C C 0.085269 -0.425940 -0.168619 -0.273685 0.356733 0.330425 -0.797484 -0.019142 -0.101150 -0.472789 0.876862 -0.018258 0.392591 -0.031435 0.240332 -0.168095 0.194385 0.00000 2.89789085e-01 -9.41787091e-01 2.20883798e-01 1.96746145e+02 -1.00387342e+01 1.63979996e+02 -3.49947583e+00 5.02004314e+00 1.90211909e+02 -2.7763 -0.0007 -0.0001 0.0016 2.7099 3.6238 32.6573 45.1418 55.9202 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 32.6472 45.1386 55.9157 75.0799 76.6689 82.7385 104.4432 114.0434 119.3135 129.3621 168.1411 183.9190 196.4042 205.4628 230.0234 263.9521 266.1598 277.1000 302.1938 347.6050 361.4156 374.6442 408.8735 426.8799 472.5304 494.6363 522.0089 557.9177 574.3562 605.4523 670.1846 680.2840 720.5372 739.3888 770.4457 797.8707 846.4254 877.2352 924.4082 946.2066 966.4732 970.9157 998.9712 1005.5289 1041.1954 1059.5295 1061.8096 1077.6275 1119.3014 1141.8075 1153.5316 1175.4109 1179.9971 1184.7382 1192.4553 1220.2259 1264.8338 1293.3309 1300.3904 1355.3248 1372.0150 1384.0874 1409.6264 1414.4727 1424.2293 1425.1573 1433.8987 1470.5041 1475.3089 1480.9409 1482.2359 1485.6630 1486.6945 1487.8045 1496.9185 1502.3809 1505.6728 1527.8397 1536.3679 1609.3900 1716.0757 2959.0877 2970.3012 3015.9651 3020.0373 3030.4559 3035.9382 3048.2496 3052.0639 3065.7799 3081.6552 3106.1815 3107.0303 3107.9300 3111.2236 3134.6668 3145.0675 3178.5869 3230.2671 4.9435 7.7318 2.6201 3.1720 2.9561 3.2005 2.2513 1.8321 1.2626 3.6071 2.7475 3.4443 6.6943 3.0615 1.5738 2.9045 2.0474 1.4468 2.4352 3.9589 3.0016 3.9762 4.3490 3.4260 5.4001 3.3751 3.3309 6.3607 5.2782 4.3842 3.4567 5.9818 3.9657 1.3415 3.8361 6.3324 4.2335 3.3783 1.9784 2.0070 2.3748 2.5202 1.8912 2.2300 1.9821 1.4857 1.4250 1.8611 2.6960 2.1461 1.9454 1.2356 1.5302 1.5665 2.8368 1.6616 2.6693 1.1727 1.2330 1.8145 2.9449 1.9851 1.5222 1.5870 1.3400 1.2962 1.2983 1.1135 1.1408 1.1651 1.0441 1.1113 1.1125 1.0501 1.0455 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3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C12H18ClNO2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.65189999999984 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/dimethen #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 dimethenamid CONF57 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter 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1.371391 2.440678 2.434927 3.080342 3.748161 3.245137 3.425586 0.000000 5.062700 1.739551 5.862794 5.558071 3.662123 4.575326 2.319485 5.845406 4.284251 1.362037 2.509017 4.436619 0.000000 5.204254 4.044612 5.775640 4.150363 3.005860 3.660960 2.589067 5.145177 3.780403 1.501308 3.779412 3.406835 2.545064 0.000000 3.506004 2.819814 3.247679 4.940149 3.120315 3.868303 2.587664 4.052306 4.019877 3.819100 1.494477 3.935892 3.970785 5.157309 0.000000 1.817783 4.648533 4.938776 2.382873 2.477444 3.844363 2.825682 4.470925 4.967660 3.399041 3.537078 1.527401 4.316387 3.703161 4.092928 0.000000 5.505002 6.592356 1.415591 4.892413 4.271653 3.704624 5.061328 2.363645 4.206051 6.418050 4.970403 4.818789 7.190730 7.140522 4.101121 5.863026 0.000000 5.176442 5.660976 3.320830 2.474174 2.084780 1.094925 3.218699 2.111649 2.156252 3.783711 4.327636 2.568776 5.059965 3.570137 4.888974 4.041256 4.466544 0.000000 5.934194 6.697045 2.073658 3.727377 3.424499 2.146134 4.550694 1.101682 2.794236 5.554324 5.139738 3.981556 6.636717 5.748814 5.035238 5.444628 2.668763 2.367374 0.000000 4.389551 6.274767 2.077069 2.424254 2.678084 2.166121 3.991656 1.094753 3.473607 5.160405 4.575355 2.743723 6.285721 5.440768 4.372159 4.068103 2.604317 2.470446 1.776293 0.000000 6.027442 4.285933 3.888826 4.535501 2.775956 2.182985 2.728655 3.485055 1.090517 2.828794 3.537061 3.977635 3.662176 3.032615 4.440111 5.042486 5.264665 2.514137 3.766195 4.322190 0.000000 5.656979 4.048467 2.565149 4.771868 2.806710 2.173906 2.780876 2.802245 1.089540 3.564870 2.976807 4.146110 4.172575 4.316914 3.312626 5.198170 3.880796 3.070466 3.212783 3.782950 1.771237 0.000000 6.666921 5.589395 3.144234 4.779585 3.435114 2.141778 3.896767 2.722572 1.092709 4.427952 4.517769 4.551105 5.297283 4.618052 4.927416 5.887902 4.297288 2.466980 2.540424 3.741199 1.768228 1.766831 0.000000 5.964827 2.464882 6.901678 6.433498 4.653827 5.506905 3.367959 6.842965 5.115080 2.197343 3.559536 5.353154 1.079754 2.918721 4.990528 5.143198 8.243887 5.888460 7.582724 7.296738 4.348383 5.053726 6.061417 0.000000 6.064218 4.386350 6.788053 5.182908 4.077084 4.688114 3.486143 6.194029 4.615110 2.150357 4.514114 4.458222 2.684828 1.091076 5.966963 4.581534 8.171139 4.562647 6.752233 6.524498 3.720729 5.112998 5.392624 2.627075 0.000000 4.752510 4.627800 5.983834 3.579468 3.024571 3.857579 2.924169 5.224965 4.365200 2.158251 4.171917 2.953966 3.253250 1.095116 5.439593 3.066574 7.267692 3.623157 5.874854 5.298902 3.799721 4.955773 5.189789 3.659232 1.767425 0.000000 5.726827 4.639835 5.441497 4.036488 2.969865 3.155319 2.900184 4.672529 3.159100 2.155646 4.160895 3.512719 3.275093 1.094040 5.426675 4.212287 6.807893 2.883656 5.099282 5.071825 2.367164 3.902834 3.825109 3.694168 1.769809 1.755476 0.000000 4.576813 3.034831 3.465316 5.864532 3.932628 4.402794 3.328259 4.502351 4.221258 4.431642 2.147013 4.904285 4.392110 5.814158 1.093790 5.165279 4.210279 5.476675 5.356633 4.993409 4.668188 3.302904 5.014835 5.337182 6.553304 6.244391 6.003762 0.000000 3.347966 3.730180 2.300220 4.282403 2.718954 3.261769 2.727471 3.133721 3.675413 4.134439 2.122721 3.459647 4.598075 5.279434 1.088221 3.902077 3.100514 4.285103 4.133916 3.382295 4.311868 3.085084 4.479973 5.664775 6.211192 5.459549 5.391451 1.765906 0.000000 3.104442 3.134845 4.068433 5.327259 3.788647 4.739876 3.246463 4.851525 5.053794 4.382190 2.142581 4.310284 4.409947 5.729615 1.093077 4.109099 4.717781 5.701659 5.883987 4.976700 5.431641 4.397063 5.980453 5.371593 6.499896 5.880613 6.146595 1.772072 1.774873 0.000000 2.372572 5.665865 5.733598 2.477857 3.342891 4.557139 3.843281 5.107549 5.792589 4.249812 4.620585 2.125288 5.197174 4.253176 5.141939 1.085818 6.557638 4.540399 5.999348 4.539269 5.848346 6.135967 6.638349 5.925122 5.055319 3.396999 4.739314 6.222086 4.883564 5.092941 0.000000 2.367716 3.972076 5.438352 3.214208 2.718973 4.167853 2.531061 5.054459 5.025185 2.719100 3.226235 2.203097 3.466657 3.104282 4.095060 1.086971 6.498134 4.399256 6.023576 4.844186 4.892113 5.212117 6.025135 4.196508 3.837121 2.548980 3.845759 5.116130 4.173708 4.110163 1.794714 0.000000 5.058457 6.968903 2.085118 4.565791 4.388855 4.042065 5.309684 2.652520 4.860867 6.701335 5.276471 4.623347 7.538977 7.370013 4.369482 5.555574 1.098867 4.693786 3.078079 2.415247 5.875817 4.647705 5.044285 8.611458 8.436732 7.336425 7.112755 4.680271 3.307404 4.786905 6.125715 6.325607 0.000000 6.486067 7.442560 2.085355 5.403547 4.944281 4.086007 5.822471 2.665320 4.471189 7.100027 5.852121 5.499918 7.931168 7.688700 5.093425 6.685431 1.099312 4.688743 2.497629 2.987187 5.560918 4.269085 4.287541 8.956865 8.708291 7.843787 7.216633 5.125644 4.118178 5.778166 7.321878 7.337870 1.785612 0.000000 5.800643 6.525388 2.026891 5.746284 4.856868 4.440647 5.396043 3.282009 4.715697 6.772135 5.024850 5.505576 7.365326 7.670810 3.928970 6.389356 1.090784 5.321534 3.639987 3.593854 5.739314 4.151868 4.863194 8.410291 8.661701 7.873769 7.417045 3.808402 3.077789 4.473190 7.164090 6.939191 1.783958 1.782525 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0869,2.8002,-1.2534;2.686,-1.1763,-1.4183;-2.6825,-1.1741,-.6616;-1.4372,1.8496,1.7739;-.355,.125,.7459;-1.3441,-.8372,1.3198;.8752,-.3369,.1801;-2.7193,-.6766,.667;-.8554,-2.2817,1.2407;2.0507,-.5257,.996;1.0503,-.6424,-1.1444;-.5246,1.4477,1.0659;3.1042,-.9737,.2581;2.08,-.2411,2.4698;.0705,-.5553,-2.2695;.4774,2.4439,.4858;-3.9034,-.9908,-1.3543;-1.4752,-.5517,2.3687;-3.4503,-1.2456,1.2633;-3.0205,.3759,.6791;.0935,-2.4198,1.7601;-.7369,-2.6027,.2063;-1.5998,-2.9269,1.7136;4.1031,-1.2023,.5984;3.0563,-.4768,2.8961;1.8669,.8125,2.6793;1.3244,-.8253,3.0034;.0119,-1.5009,-2.8161;-.9186,-.3322,-1.8744;.3561,.2302,-2.974;.3674,3.3764,1.031;1.5059,2.0927,.5049;-4.17,.073,-1.4233;-4.7275,-1.5286,-.8643;-3.7675,-1.391,-2.3599; 0.4386723 0.3268214 0.2971700 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= 498 RedAO= T EigKep= 1.19D-06 NBF= 498 NBsUse= 497 1.00D-06 EigRej= 4.19D-07 NBFU= 497 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= 514 512 514 514 514 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1531.97910098163 -1531.97910098147 0.000000000158 -1531.97910098 2 1.527432157423e+03 -6.812761284146e+03 2.151886351660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605484278 LenY= 6605218538 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. PT1060.900S Tue Nov 8 16:53:10 2022 -101.54611 -88.88001 -19.13361 -19.10255 -14.35827 -10.28699 -10.24050 -10.22387 -10.22057 -10.21877 -10.21601 -10.21536 -10.20212 -10.19431 -10.18443 -10.17069 -10.16895 -9.46050 -7.96630 -7.22538 -7.21516 -7.21492 -5.92918 -5.92551 -5.92222 -1.05715 -1.04532 -0.95785 -0.88613 -0.85992 -0.79790 -0.79076 -0.75234 -0.72079 -0.71164 -0.70885 -0.66908 -0.66273 -0.61469 -0.59470 -0.57017 -0.52809 -0.51472 -0.50254 -0.49677 -0.48499 -0.47511 -0.46126 -0.44937 -0.44792 -0.43997 -0.43335 -0.42823 -0.42507 -0.41732 -0.41577 -0.40484 -0.39355 -0.38901 -0.37846 -0.37348 -0.37090 -0.36415 -0.35778 -0.35113 -0.32872 -0.31651 -0.30557 -0.27754 -0.26931 -0.26437 -0.25142 -0.23902 -0.03579 -0.02810 -0.00777 0.00016 0.00877 0.01032 0.01351 0.02301 0.02682 0.02869 0.03105 0.03947 0.04253 0.04587 0.05125 0.05526 0.05643 0.06186 0.06534 0.07214 0.07308 0.07533 0.07779 0.08121 0.08698 0.09591 0.10017 0.10107 0.10408 0.10763 0.11053 0.11585 0.11841 0.12239 0.12391 0.12713 0.13268 0.13760 0.14003 0.14425 0.14516 0.15287 0.15693 0.16133 0.16416 0.16636 0.17114 0.17436 0.17622 0.17893 0.17988 0.18631 0.18898 0.18939 0.19294 0.19532 0.19919 0.20054 0.20488 0.20644 0.21003 0.21869 0.22179 0.22632 0.22904 0.23258 0.23463 0.23921 0.24067 0.24665 0.25098 0.25435 0.25821 0.26300 0.26846 0.27369 0.27578 0.28140 0.28623 0.29058 0.29344 0.29684 0.30530 0.30781 0.31632 0.32361 0.32802 0.33056 0.33631 0.33760 0.34099 0.35333 0.35533 0.36268 0.36860 0.37218 0.37705 0.38613 0.38737 0.39629 0.40531 0.41779 0.42623 0.42749 0.43230 0.43590 0.44644 0.45160 0.45758 0.46862 0.46920 0.47984 0.48441 0.50286 0.50831 0.51526 0.51904 0.52774 0.53725 0.54253 0.55947 0.56456 0.56527 0.57435 0.57952 0.58512 0.58894 0.59892 0.60560 0.60780 0.61744 0.62753 0.63561 0.64150 0.64522 0.65022 0.66344 0.66740 0.66862 0.67663 0.69026 0.69647 0.70326 0.70567 0.70971 0.71364 0.71805 0.72382 0.72962 0.73221 0.74052 0.74677 0.75596 0.75748 0.76103 0.77125 0.78033 0.78482 0.79208 0.79776 0.80762 0.81917 0.82763 0.84121 0.85590 0.86063 0.88262 0.88723 0.89853 0.90456 0.91045 0.93375 0.94172 0.94951 0.95427 0.97600 0.97890 0.98976 1.00095 1.01295 1.03430 1.04142 1.04980 1.06500 1.06702 1.07691 1.07925 1.09103 1.11116 1.11709 1.13489 1.14440 1.15959 1.17138 1.19528 1.20355 1.22116 1.22944 1.24130 1.24946 1.26465 1.28019 1.28822 1.29209 1.30547 1.32000 1.33351 1.34828 1.35296 1.40424 1.41854 1.42879 1.43398 1.44324 1.44730 1.46201 1.48113 1.48665 1.49898 1.51665 1.52441 1.53311 1.53793 1.54785 1.55579 1.56053 1.57122 1.57438 1.58404 1.59224 1.59791 1.60361 1.61033 1.61683 1.62782 1.63342 1.64274 1.64715 1.64965 1.66062 1.67025 1.67758 1.68557 1.68924 1.70949 1.71083 1.72370 1.73429 1.74206 1.74907 1.75549 1.76938 1.78327 1.78817 1.79951 1.81064 1.82146 1.84164 1.84512 1.85087 1.86243 1.87294 1.89198 1.90154 1.90947 1.93425 1.96029 1.99069 1.99796 2.01453 2.02417 2.02617 2.03606 2.04869 2.05811 2.06976 2.07750 2.08139 2.09917 2.12444 2.12660 2.13725 2.14748 2.16058 2.17898 2.18845 2.20071 2.21483 2.22887 2.23955 2.24648 2.28582 2.31287 2.33785 2.34495 2.34883 2.38378 2.38853 2.41308 2.41632 2.42123 2.43538 2.45231 2.46595 2.47301 2.48863 2.50157 2.51880 2.52533 2.52992 2.53147 2.53444 2.55065 2.55698 2.56256 2.57368 2.58347 2.59679 2.60563 2.61692 2.63303 2.63501 2.63742 2.67033 2.67417 2.69737 2.70630 2.71348 2.74087 2.76151 2.76996 2.79256 2.79613 2.80243 2.82531 2.84640 2.85169 2.86102 2.87309 2.89174 2.90139 2.92026 2.93642 2.97520 2.97824 2.99925 3.02524 3.03065 3.04195 3.04902 3.06242 3.08943 3.13081 3.16992 3.19922 3.22291 3.23481 3.24402 3.24752 3.26401 3.29340 3.31049 3.35609 3.37715 3.40081 3.44886 3.48275 3.55600 3.66191 3.68502 3.76879 3.77889 3.78880 3.79940 3.80871 3.81519 3.82969 3.83242 3.84555 3.85666 3.87427 3.93497 4.02389 4.09115 4.10248 4.13889 4.16181 4.21821 4.30001 4.31667 4.41241 4.89273 5.01198 5.10179 5.13988 5.26632 5.43129 5.68917 5.79907 8.02217 9.81967 17.30693 17.48296 17.54230 23.63119 23.80755 23.82141 23.83253 23.87726 23.91551 23.91929 23.96861 23.98772 24.00239 24.12078 24.15955 25.99190 26.13476 26.55584 35.62260 49.95465 50.03601 189.19876 215.82052 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085269 -0.425940 -0.168619 -0.273685 0.356733 0.158624 -0.797484 -0.333339 -0.583574 -0.472789 0.876862 -0.018258 0.240141 -0.497909 -0.313280 -0.642344 -0.219289 0.171801 0.142772 0.171425 0.141678 0.190832 0.149913 0.152450 0.153670 0.159858 0.152947 0.154598 0.218799 0.180215 0.233836 0.240413 0.136525 0.128404 0.148746 -0.00000 0.7366 -2.3938 0.5614 2.5667 -109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026 7.4907 -8.0241 0.5334 6.3068 8.8002 -2.0026 -29.3676 5.3192 -16.7443 3.3519 -16.9279 -0.1110 -2.1532 -13.0178 4.5390 11.5148 -2687.8169 -1821.4348 -1473.2112 9.2076 82.7101 47.3512 22.1158 39.1427 -22.9019 -800.4164 -727.0985 -558.6218 -21.4747 25.4734 32.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-08T00:00:00.000 0 Wavefunction dimethenamid CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.979101 RMSD=2.101e-10 Dipole=0.3952069,-0.9292129,0.0102602 Quadrupole=0.2698545,-3.8195204,3.5496659,3.738774,8.4183069,-1.3837718 PG=C01 [X(C12H18Cl1N1O2S1)] 0 -0.1310266564 2.9130116912 -0.3573025047 0 3.1075169328 -0.5177372935 -0.9380054276 0 -2.2000245797 -1.2872104768 -1.7329798024 0 -2.1202660859 0.8820320637 1.7185229041 0 -0.5364703097 -0.2979578428 0.5778659807 0 -1.4420411084 -1.4865815604 0.5509839215 0 0.8540236966 -0.4273655102 0.2670709232 0 -2.6336089251 -1.256837935 -0.3819237916 0 -0.6963931545 -2.771081909 0.1961242301 0 1.8218812425 -0.7562866945 1.2859290169 0 1.3843362571 -0.2650179073 -0.9862909936 0 -1.0110913197 0.8245094854 1.206765737 0 3.0810358984 -0.8336293655 0.7724185008 0 1.4560770251 -0.9670040246 2.7266623767 0 0.6936575662 0.0884657204 -2.2635821221 0 -0.0978774145 2.0483558486 1.241323908 0 -3.2388898922 -1.0081099561 -2.653175578 0 -1.8624865956 -1.5734497425 1.558228163 0 -3.3684417427 -2.0579025375 -0.2029826341 0 -3.1137763858 -0.3007621738 -0.1498831619 0 0.1146846326 -2.9777424519 0.8951742022 0 -0.2848686781 -2.7235979416 -0.8115908929 0 -1.4016832713 -3.6047281451 0.2362759669 0 3.997822783 -1.0620840349 1.2950829234 0 2.3325554706 -1.2324165459 3.3197795829 0 1.0140317493 -0.0657386166 3.1643783731 0 0.7150856567 -1.7643048521 2.8369656101 0 0.9349674059 -0.6278704212 -3.0541569111 0 -0.383751713 0.0725575691 -2.1113919077 0 0.9889326997 1.0848335842 -2.6025237969 0 -0.4976818007 2.7363704106 1.9801015468 0 0.9439347508 1.8124112151 1.4424791658 0 -3.6691904407 -0.0115000328 -2.4825344422 0 -4.0436518458 -1.7541960018 -2.5883558035 0 -2.8031713896 -1.0427970427 -3.652553192 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C12H18ClNO2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.131,2.913,-.3573;3.1075,-.5177,-.938;-2.2,-1.2872,-1.733;-2.1203,.882,1.7185;-.5365,-.298,.5779;-1.442,-1.4866,.551;.854,-.4274,.2671;-2.6336,-1.2568,-.3819;-.6964,-2.7711,.1961;1.8219,-.7563,1.2859;1.3843,-.265,-.9863;-1.0111,.8245,1.2068;3.081,-.8336,.7724;1.4561,-.967,2.7267;.6937,.0885,-2.2636;-.0979,2.0484,1.2413;-3.2389,-1.0081,-2.6532;-1.8625,-1.5735,1.5582;-3.3684,-2.0579,-.203;-3.1138,-.3008,-.1499;.1147,-2.9777,.8952;-.2849,-2.7236,-.8116;-1.4017,-3.6047,.2363;3.9978,-1.0621,1.2951;2.3326,-1.2324,3.3198;1.014,-.0657,3.1644;.7151,-1.7643,2.837;.935,-.6279,-3.0542;-.3838,.0726,-2.1114;.9889,1.0848,-2.6025;-.4977,2.7364,1.9801;.9439,1.8124,1.4425;-3.6692,-.0115,-2.4825;-4.0437,-1.7542,-2.5884;-2.8032,-1.0428,-3.6526; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/dimethen #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 dimethenamid CONF57 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 515 A 498 A 498 787 515 73 73 1601.5096697606 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 -0.0459956800 0.000000 4.753464 0.000000 4.880072 5.421630 0.000000 3.520086 6.028782 4.077358 0.000000 3.368865 3.952823 3.014306 2.280764 0.000000 4.679761 4.884079 2.414700 2.726439 1.494526 0.000000 3.538119 2.557070 3.750566 3.559162 1.430669 2.544496 0.000000 4.863247 5.815155 1.419250 3.041408 2.497727 1.530664 3.643185 0.000000 5.738888 4.564378 2.860808 4.205990 2.507518 1.527042 2.811020 2.525842 0.000000 4.469654 2.579855 5.056819 4.290892 2.504644 3.424422 1.443263 4.783689 3.404230 0.000000 3.576566 1.742283 3.801324 4.573180 2.477331 3.441488 1.370585 4.182445 3.465241 2.365539 0.000000 2.753664 4.833695 3.809859 1.222895 1.371391 2.440678 2.434927 3.080342 3.748161 3.245137 3.425586 0.000000 5.062700 1.739551 5.862794 5.558071 3.662123 4.575326 2.319485 5.845406 4.284251 1.362037 2.509017 4.436619 0.000000 5.204254 4.044612 5.775640 4.150363 3.005860 3.660960 2.589067 5.145177 3.780403 1.501308 3.779412 3.406835 2.545064 0.000000 3.506004 2.819814 3.247679 4.940149 3.120315 3.868303 2.587664 4.052306 4.019877 3.819100 1.494477 3.935892 3.970785 5.157309 0.000000 1.817783 4.648533 4.938776 2.382873 2.477444 3.844363 2.825682 4.470925 4.967660 3.399041 3.537078 1.527401 4.316387 3.703161 4.092928 0.000000 5.505002 6.592356 1.415591 4.892413 4.271653 3.704624 5.061328 2.363645 4.206051 6.418050 4.970403 4.818789 7.190730 7.140522 4.101121 5.863026 0.000000 5.176442 5.660976 3.320830 2.474174 2.084780 1.094925 3.218699 2.111649 2.156252 3.783711 4.327636 2.568776 5.059965 3.570137 4.888974 4.041256 4.466544 0.000000 5.934194 6.697045 2.073658 3.727377 3.424499 2.146134 4.550694 1.101682 2.794236 5.554324 5.139738 3.981556 6.636717 5.748814 5.035238 5.444628 2.668763 2.367374 0.000000 4.389551 6.274767 2.077069 2.424254 2.678084 2.166121 3.991656 1.094753 3.473607 5.160405 4.575355 2.743723 6.285721 5.440768 4.372159 4.068103 2.604317 2.470446 1.776293 0.000000 6.027442 4.285933 3.888826 4.535501 2.775956 2.182985 2.728655 3.485055 1.090517 2.828794 3.537061 3.977635 3.662176 3.032615 4.440111 5.042486 5.264665 2.514137 3.766195 4.322190 0.000000 5.656979 4.048467 2.565149 4.771868 2.806710 2.173906 2.780876 2.802245 1.089540 3.564870 2.976807 4.146110 4.172575 4.316914 3.312626 5.198170 3.880796 3.070466 3.212783 3.782950 1.771237 0.000000 6.666921 5.589395 3.144234 4.779585 3.435114 2.141778 3.896767 2.722572 1.092709 4.427952 4.517769 4.551105 5.297283 4.618052 4.927416 5.887902 4.297288 2.466980 2.540424 3.741199 1.768228 1.766831 0.000000 5.964827 2.464882 6.901678 6.433498 4.653827 5.506905 3.367959 6.842965 5.115080 2.197343 3.559536 5.353154 1.079754 2.918721 4.990528 5.143198 8.243887 5.888460 7.582724 7.296738 4.348383 5.053726 6.061417 0.000000 6.064218 4.386350 6.788053 5.182908 4.077084 4.688114 3.486143 6.194029 4.615110 2.150357 4.514114 4.458222 2.684828 1.091076 5.966963 4.581534 8.171139 4.562647 6.752233 6.524498 3.720729 5.112998 5.392624 2.627075 0.000000 4.752510 4.627800 5.983834 3.579468 3.024571 3.857579 2.924169 5.224965 4.365200 2.158251 4.171917 2.953966 3.253250 1.095116 5.439593 3.066574 7.267692 3.623157 5.874854 5.298902 3.799721 4.955773 5.189789 3.659232 1.767425 0.000000 5.726827 4.639835 5.441497 4.036488 2.969865 3.155319 2.900184 4.672529 3.159100 2.155646 4.160895 3.512719 3.275093 1.094040 5.426675 4.212287 6.807893 2.883656 5.099282 5.071825 2.367164 3.902834 3.825109 3.694168 1.769809 1.755476 0.000000 4.576813 3.034831 3.465316 5.864532 3.932628 4.402794 3.328259 4.502351 4.221258 4.431642 2.147013 4.904285 4.392110 5.814158 1.093790 5.165279 4.210279 5.476675 5.356633 4.993409 4.668188 3.302904 5.014835 5.337182 6.553304 6.244391 6.003762 0.000000 3.347966 3.730180 2.300220 4.282403 2.718954 3.261769 2.727471 3.133721 3.675413 4.134439 2.122721 3.459647 4.598075 5.279434 1.088221 3.902077 3.100514 4.285103 4.133916 3.382295 4.311868 3.085084 4.479973 5.664775 6.211192 5.459549 5.391451 1.765906 0.000000 3.104442 3.134845 4.068433 5.327259 3.788647 4.739876 3.246463 4.851525 5.053794 4.382190 2.142581 4.310284 4.409947 5.729615 1.093077 4.109099 4.717781 5.701659 5.883987 4.976700 5.431641 4.397063 5.980453 5.371593 6.499896 5.880613 6.146595 1.772072 1.774873 0.000000 2.372572 5.665865 5.733598 2.477857 3.342891 4.557139 3.843281 5.107549 5.792589 4.249812 4.620585 2.125288 5.197174 4.253176 5.141939 1.085818 6.557638 4.540399 5.999348 4.539269 5.848346 6.135967 6.638349 5.925122 5.055319 3.396999 4.739314 6.222086 4.883564 5.092941 0.000000 2.367716 3.972076 5.438352 3.214208 2.718973 4.167853 2.531061 5.054459 5.025185 2.719100 3.226235 2.203097 3.466657 3.104282 4.095060 1.086971 6.498134 4.399256 6.023576 4.844186 4.892113 5.212117 6.025135 4.196508 3.837121 2.548980 3.845759 5.116130 4.173708 4.110163 1.794714 0.000000 5.058457 6.968903 2.085118 4.565791 4.388855 4.042065 5.309684 2.652520 4.860867 6.701335 5.276471 4.623347 7.538977 7.370013 4.369482 5.555574 1.098867 4.693786 3.078079 2.415247 5.875817 4.647705 5.044285 8.611458 8.436732 7.336425 7.112755 4.680271 3.307404 4.786905 6.125715 6.325607 0.000000 6.486067 7.442560 2.085355 5.403547 4.944281 4.086007 5.822471 2.665320 4.471189 7.100027 5.852121 5.499918 7.931168 7.688700 5.093425 6.685431 1.099312 4.688743 2.497629 2.987187 5.560918 4.269085 4.287541 8.956865 8.708291 7.843787 7.216633 5.125644 4.118178 5.778166 7.321878 7.337870 1.785612 0.000000 5.800643 6.525388 2.026891 5.746284 4.856868 4.440647 5.396043 3.282009 4.715697 6.772135 5.024850 5.505576 7.365326 7.670810 3.928970 6.389356 1.090784 5.321534 3.639987 3.593854 5.739314 4.151868 4.863194 8.410291 8.661701 7.873769 7.417045 3.808402 3.077789 4.473190 7.164090 6.939191 1.783958 1.782525 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0869,2.8002,-1.2534;2.686,-1.1763,-1.4183;-2.6825,-1.1741,-.6616;-1.4372,1.8496,1.7739;-.355,.125,.7459;-1.3441,-.8372,1.3198;.8752,-.3369,.1801;-2.7193,-.6766,.667;-.8554,-2.2817,1.2407;2.0507,-.5257,.996;1.0503,-.6424,-1.1444;-.5246,1.4477,1.0659;3.1042,-.9737,.2581;2.08,-.2411,2.4698;.0705,-.5553,-2.2695;.4774,2.4439,.4858;-3.9034,-.9908,-1.3543;-1.4752,-.5517,2.3687;-3.4503,-1.2456,1.2633;-3.0205,.3759,.6791;.0935,-2.4198,1.7601;-.7369,-2.6027,.2063;-1.5998,-2.9269,1.7136;4.1031,-1.2023,.5984;3.0563,-.4768,2.8961;1.8669,.8125,2.6793;1.3244,-.8253,3.0034;.0119,-1.5009,-2.8161;-.9186,-.3322,-1.8744;.3561,.2302,-2.974;.3674,3.3764,1.031;1.5059,2.0927,.5049;-4.17,.073,-1.4233;-4.7275,-1.5286,-.8643;-3.7675,-1.391,-2.3599; 0.4386723 0.3268214 0.2971700 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= 498 RedAO= T EigKep= 1.19D-06 NBF= 498 NBsUse= 497 1.00D-06 EigRej= 4.19D-07 NBFU= 497 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= 514 512 514 514 514 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1531.97910098163 -1531.97910098156 0.000000000064 -1531.97910098 2 1.527432157423e+03 -6.812761284146e+03 2.151886351660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605484278 LenY= 6605218538 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 4.6806 264.89 0.0030 0.000 69 74 -0.18858 70 74 0.15800 71 74 0.14480 72 74 -0.37283 73 74 0.50736 -1531.80709113 2 Singlet-A 4.8994 253.06 0.0023 0.000 69 74 0.19582 70 74 -0.17997 71 74 -0.11261 72 74 0.41266 73 74 0.48115 3 Singlet-A 5.3484 231.82 0.0720 0.000 70 74 -0.11126 72 74 -0.13262 73 75 0.64108 4 Singlet-A 5.3533 231.60 0.0370 0.000 69 74 -0.29210 70 74 0.38118 71 74 0.21485 72 74 0.39730 73 75 0.21420 5 Singlet-A 5.4313 228.28 0.0532 0.000 71 75 0.22870 72 75 0.60265 73 76 0.15517 73 82 -0.10869 6 Singlet-A 5.4872 225.95 0.0130 0.000 72 75 -0.14010 73 76 0.55139 73 77 0.32266 73 78 0.13567 73 79 0.13247 7 Singlet-A 5.5544 223.22 0.0089 0.000 70 74 -0.12950 71 74 0.33618 71 75 0.52231 72 75 -0.23382 8 Singlet-A 5.6261 220.37 0.0323 0.000 70 74 -0.29786 71 74 0.49941 71 75 -0.36640 9 Singlet-A 5.6844 218.11 0.0043 0.000 73 76 -0.37494 73 77 0.46952 73 78 0.31459 73 80 0.11715 10 Singlet-A 5.8091 213.43 0.0210 0.000 69 74 0.52960 70 74 0.39820 71 74 0.14903 PT35681.300S Tue Nov 8 17:30:22 2022 -101.54611 -88.88001 -19.13361 -19.10255 -14.35827 -10.28699 -10.24050 -10.22387 -10.22057 -10.21877 -10.21601 -10.21536 -10.20212 -10.19431 -10.18443 -10.17069 -10.16895 -9.46050 -7.96630 -7.22538 -7.21516 -7.21492 -5.92918 -5.92551 -5.92222 -1.05715 -1.04532 -0.95785 -0.88613 -0.85992 -0.79790 -0.79076 -0.75234 -0.72079 -0.71164 -0.70885 -0.66908 -0.66273 -0.61469 -0.59470 -0.57017 -0.52809 -0.51472 -0.50254 -0.49677 -0.48499 -0.47511 -0.46126 -0.44937 -0.44792 -0.43997 -0.43335 -0.42823 -0.42507 -0.41732 -0.41577 -0.40484 -0.39355 -0.38901 -0.37846 -0.37348 -0.37090 -0.36415 -0.35778 -0.35113 -0.32872 -0.31651 -0.30557 -0.27754 -0.26931 -0.26437 -0.25142 -0.23902 -0.03579 -0.02810 -0.00777 0.00016 0.00877 0.01032 0.01351 0.02301 0.02682 0.02869 0.03105 0.03947 0.04253 0.04587 0.05125 0.05526 0.05643 0.06186 0.06534 0.07214 0.07308 0.07533 0.07779 0.08121 0.08698 0.09591 0.10017 0.10107 0.10408 0.10763 0.11053 0.11585 0.11841 0.12239 0.12391 0.12713 0.13268 0.13760 0.14003 0.14425 0.14516 0.15287 0.15693 0.16133 0.16416 0.16636 0.17114 0.17436 0.17622 0.17893 0.17988 0.18631 0.18898 0.18939 0.19294 0.19532 0.19919 0.20054 0.20488 0.20644 0.21003 0.21869 0.22179 0.22632 0.22904 0.23258 0.23463 0.23921 0.24067 0.24665 0.25098 0.25435 0.25821 0.26300 0.26846 0.27369 0.27578 0.28140 0.28623 0.29058 0.29344 0.29684 0.30530 0.30781 0.31632 0.32361 0.32802 0.33056 0.33631 0.33760 0.34099 0.35333 0.35533 0.36268 0.36860 0.37218 0.37705 0.38613 0.38737 0.39629 0.40531 0.41779 0.42623 0.42749 0.43230 0.43590 0.44644 0.45160 0.45758 0.46862 0.46920 0.47984 0.48441 0.50286 0.50831 0.51526 0.51904 0.52774 0.53725 0.54253 0.55947 0.56456 0.56527 0.57435 0.57952 0.58512 0.58894 0.59892 0.60560 0.60780 0.61744 0.62753 0.63561 0.64150 0.64522 0.65022 0.66344 0.66740 0.66862 0.67663 0.69026 0.69647 0.70326 0.70567 0.70971 0.71364 0.71805 0.72382 0.72962 0.73221 0.74052 0.74677 0.75596 0.75748 0.76103 0.77125 0.78033 0.78482 0.79208 0.79776 0.80762 0.81917 0.82763 0.84121 0.85590 0.86063 0.88262 0.88723 0.89853 0.90456 0.91045 0.93375 0.94172 0.94951 0.95427 0.97600 0.97890 0.98976 1.00095 1.01295 1.03430 1.04142 1.04980 1.06500 1.06702 1.07691 1.07925 1.09103 1.11116 1.11709 1.13489 1.14440 1.15959 1.17138 1.19528 1.20355 1.22116 1.22944 1.24130 1.24946 1.26465 1.28019 1.28822 1.29209 1.30547 1.32000 1.33351 1.34828 1.35296 1.40424 1.41854 1.42879 1.43398 1.44324 1.44730 1.46201 1.48113 1.48665 1.49898 1.51665 1.52441 1.53311 1.53793 1.54785 1.55579 1.56053 1.57122 1.57438 1.58404 1.59224 1.59791 1.60361 1.61033 1.61683 1.62782 1.63342 1.64274 1.64715 1.64965 1.66062 1.67025 1.67758 1.68557 1.68924 1.70949 1.71083 1.72370 1.73429 1.74206 1.74907 1.75549 1.76938 1.78327 1.78817 1.79951 1.81064 1.82146 1.84164 1.84512 1.85087 1.86243 1.87294 1.89198 1.90154 1.90947 1.93425 1.96029 1.99069 1.99796 2.01453 2.02417 2.02617 2.03606 2.04869 2.05811 2.06976 2.07750 2.08139 2.09917 2.12444 2.12660 2.13725 2.14748 2.16058 2.17898 2.18845 2.20071 2.21483 2.22887 2.23955 2.24648 2.28582 2.31287 2.33785 2.34495 2.34883 2.38378 2.38853 2.41308 2.41632 2.42123 2.43538 2.45231 2.46595 2.47301 2.48863 2.50157 2.51880 2.52533 2.52992 2.53147 2.53444 2.55065 2.55698 2.56256 2.57368 2.58347 2.59679 2.60563 2.61692 2.63303 2.63501 2.63742 2.67033 2.67417 2.69737 2.70630 2.71348 2.74087 2.76151 2.76996 2.79256 2.79613 2.80243 2.82531 2.84640 2.85169 2.86102 2.87309 2.89174 2.90139 2.92026 2.93642 2.97520 2.97824 2.99925 3.02524 3.03065 3.04195 3.04902 3.06242 3.08943 3.13081 3.16992 3.19922 3.22291 3.23481 3.24402 3.24752 3.26401 3.29340 3.31049 3.35609 3.37715 3.40081 3.44886 3.48275 3.55600 3.66191 3.68502 3.76879 3.77889 3.78880 3.79940 3.80871 3.81519 3.82969 3.83242 3.84555 3.85666 3.87427 3.93497 4.02389 4.09115 4.10248 4.13889 4.16181 4.21821 4.30001 4.31667 4.41241 4.89273 5.01198 5.10179 5.13988 5.26632 5.43129 5.68917 5.79907 8.02217 9.81967 17.30693 17.48296 17.54230 23.63119 23.80755 23.82141 23.83253 23.87726 23.91551 23.91929 23.96861 23.98772 24.00239 24.12078 24.15955 25.99190 26.13476 26.55584 35.62260 49.95465 50.03601 189.19876 215.82052 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.085269 -0.425940 -0.168619 -0.273685 0.356733 0.158624 -0.797484 -0.333339 -0.583574 -0.472789 0.876862 -0.018258 0.240141 -0.497909 -0.313280 -0.642344 -0.219289 0.171801 0.142772 0.171425 0.141678 0.190832 0.149913 0.152450 0.153670 0.159858 0.152947 0.154598 0.218799 0.180215 0.233836 0.240413 0.136525 0.128404 0.148746 -0.00000 0.7366 -2.3938 0.5614 2.5667 -109.2620 -124.7768 -116.2193 6.3068 8.8002 -2.0026 7.4907 -8.0241 0.5334 6.3068 8.8002 -2.0026 -29.3676 5.3192 -16.7443 3.3519 -16.9279 -0.1110 -2.1532 -13.0178 4.5390 11.5148 -2687.8169 -1821.4348 -1473.2112 9.2076 82.7101 47.3512 22.1158 39.1427 -22.9019 -800.4164 -727.0985 -558.6218 -21.4747 25.4734 32.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-08T00:00:00.000 0 Electronic spectrum dimethenamidCONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.979101 RMSD=2.557e-10 PG=C01 [X(C12H18Cl1N1O2S1)] 0 -0.1310266564 2.9130116912 -0.3573025047 0 3.1075169328 -0.5177372935 -0.9380054276 0 -2.2000245797 -1.2872104768 -1.7329798024 0 -2.1202660859 0.8820320637 1.7185229041 0 -0.5364703097 -0.2979578428 0.5778659807 0 -1.4420411084 -1.4865815604 0.5509839215 0 0.8540236966 -0.4273655102 0.2670709232 0 -2.6336089251 -1.256837935 -0.3819237916 0 -0.6963931545 -2.771081909 0.1961242301 0 1.8218812425 -0.7562866945 1.2859290169 0 1.3843362571 -0.2650179073 -0.9862909936 0 -1.0110913197 0.8245094854 1.206765737 0 3.0810358984 -0.8336293655 0.7724185008 0 1.4560770251 -0.9670040246 2.7266623767 0 0.6936575662 0.0884657204 -2.2635821221 0 -0.0978774145 2.0483558486 1.241323908 0 -3.2388898922 -1.0081099561 -2.653175578 0 -1.8624865956 -1.5734497425 1.558228163 0 -3.3684417427 -2.0579025375 -0.2029826341 0 -3.1137763858 -0.3007621738 -0.1498831619 0 0.1146846326 -2.9777424519 0.8951742022 0 -0.2848686781 -2.7235979416 -0.8115908929 0 -1.4016832713 -3.6047281451 0.2362759669 0 3.997822783 -1.0620840349 1.2950829234 0 2.3325554706 -1.2324165459 3.3197795829 0 1.0140317493 -0.0657386166 3.1643783731 0 0.7150856567 -1.7643048521 2.8369656101 0 0.9349674059 -0.6278704212 -3.0541569111 0 -0.383751713 0.0725575691 -2.1113919077 0 0.9889326997 1.0848335842 -2.6025237969 0 -0.4976818007 2.7363704106 1.9801015468 0 0.9439347508 1.8124112151 1.4424791658 0 -3.6691904407 -0.0115000328 -2.4825344422 0 -4.0436518458 -1.7541960018 -2.5883558035 0 -2.8031713896 -1.0427970427 -3.652553192 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C12H18ClNO2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.131,2.913,-.3573;3.1075,-.5177,-.938;-2.2,-1.2872,-1.733;-2.1203,.882,1.7185;-.5365,-.298,.5779;-1.442,-1.4866,.551;.854,-.4274,.2671;-2.6336,-1.2568,-.3819;-.6964,-2.7711,.1961;1.8219,-.7563,1.2859;1.3843,-.265,-.9863;-1.0111,.8245,1.2068;3.081,-.8336,.7724;1.4561,-.967,2.7267;.6937,.0885,-2.2636;-.0979,2.0484,1.2413;-3.2389,-1.0081,-2.6532;-1.8625,-1.5735,1.5582;-3.3684,-2.0579,-.203;-3.1138,-.3008,-.1499;.1147,-2.9777,.8952;-.2849,-2.7236,-.8116;-1.4017,-3.6047,.2363;3.9978,-1.0621,1.2951;2.3326,-1.2324,3.3198;1.014,-.0657,3.1644;.7151,-1.7643,2.837;.935,-.6279,-3.0542;-.3838,.0726,-2.1114;.9889,1.0848,-2.6025;-.4977,2.7364,1.9801;.9439,1.8124,1.4425;-3.6692,-.0115,-2.4825;-4.0437,-1.7542,-2.5884;-2.8032,-1.0428,-3.6526; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/dimethen #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 dimethenamid CONF57 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 943 A 841 A 841 1215 943 73 73 1601.5096697606 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 -0.0459956800 0.000000 4.753464 0.000000 4.880072 5.421630 0.000000 3.520086 6.028782 4.077358 0.000000 3.368865 3.952823 3.014306 2.280764 0.000000 4.679761 4.884079 2.414700 2.726439 1.494526 0.000000 3.538119 2.557070 3.750566 3.559162 1.430669 2.544496 0.000000 4.863247 5.815155 1.419250 3.041408 2.497727 1.530664 3.643185 0.000000 5.738888 4.564378 2.860808 4.205990 2.507518 1.527042 2.811020 2.525842 0.000000 4.469654 2.579855 5.056819 4.290892 2.504644 3.424422 1.443263 4.783689 3.404230 0.000000 3.576566 1.742283 3.801324 4.573180 2.477331 3.441488 1.370585 4.182445 3.465241 2.365539 0.000000 2.753664 4.833695 3.809859 1.222895 1.371391 2.440678 2.434927 3.080342 3.748161 3.245137 3.425586 0.000000 5.062700 1.739551 5.862794 5.558071 3.662123 4.575326 2.319485 5.845406 4.284251 1.362037 2.509017 4.436619 0.000000 5.204254 4.044612 5.775640 4.150363 3.005860 3.660960 2.589067 5.145177 3.780403 1.501308 3.779412 3.406835 2.545064 0.000000 3.506004 2.819814 3.247679 4.940149 3.120315 3.868303 2.587664 4.052306 4.019877 3.819100 1.494477 3.935892 3.970785 5.157309 0.000000 1.817783 4.648533 4.938776 2.382873 2.477444 3.844363 2.825682 4.470925 4.967660 3.399041 3.537078 1.527401 4.316387 3.703161 4.092928 0.000000 5.505002 6.592356 1.415591 4.892413 4.271653 3.704624 5.061328 2.363645 4.206051 6.418050 4.970403 4.818789 7.190730 7.140522 4.101121 5.863026 0.000000 5.176442 5.660976 3.320830 2.474174 2.084780 1.094925 3.218699 2.111649 2.156252 3.783711 4.327636 2.568776 5.059965 3.570137 4.888974 4.041256 4.466544 0.000000 5.934194 6.697045 2.073658 3.727377 3.424499 2.146134 4.550694 1.101682 2.794236 5.554324 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7.164090 6.939191 1.783958 1.782525 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;1;5;3;4;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0S0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0869,2.8002,-1.2534;2.686,-1.1763,-1.4183;-2.6825,-1.1741,-.6616;-1.4372,1.8496,1.7739;-.355,.125,.7459;-1.3441,-.8372,1.3198;.8752,-.3369,.1801;-2.7193,-.6766,.667;-.8554,-2.2817,1.2407;2.0507,-.5257,.996;1.0503,-.6424,-1.1444;-.5246,1.4477,1.0659;3.1042,-.9737,.2581;2.08,-.2411,2.4698;.0705,-.5553,-2.2695;.4774,2.4439,.4858;-3.9034,-.9908,-1.3543;-1.4752,-.5517,2.3687;-3.4503,-1.2456,1.2633;-3.0205,.3759,.6791;.0935,-2.4198,1.7601;-.7369,-2.6027,.2063;-1.5998,-2.9269,1.7136;4.1031,-1.2023,.5984;3.0563,-.4768,2.8961;1.8669,.8125,2.6793;1.3244,-.8253,3.0034;.0119,-1.5009,-2.8161;-.9186,-.3322,-1.8744;.3561,.2302,-2.974;.3674,3.3764,1.031;1.5059,2.0927,.5049;-4.17,.073,-1.4233;-4.7275,-1.5286,-.8643;-3.7675,-1.391,-2.3599; 0.4386723 0.3268214 0.2971700 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= 841 RedAO= T EigKep= 1.79D-06 NBF= 841 NBsUse= 839 1.00D-06 EigRej= 5.34D-07 NBFU= 839 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= 934 934 934 934 934 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1531.98364970265 -1532.03646511714 -0.052815414484 -1532.03635316761 0.000111949526 -1532.03681084774 -0.000457680130 -1532.03685871262 -0.000047864876 -1532.03686696874 -0.000008256124 -1532.03686803964 -0.000001070896 -1532.03686809023 -0.000000050596 -1532.03686809749 -0.000000007259 -1532.03686809801 -0.000000000522 -1532.03686809807 -0.000000000053 -1532.03686810 11 1.527211221036e+03 -6.812853684742e+03 2.152141921527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604226402 LenY= 6603336210 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.95811 3.96849 3.97922 3.98607 4.00202 4.00723 4.03251 4.04488 4.06924 4.09931 4.10387 4.12564 4.13743 4.14607 4.17268 4.21282 4.21932 4.24492 4.26613 4.27018 4.28734 4.29211 4.29546 4.31887 4.32941 4.34622 4.35509 4.36501 4.36739 4.37657 4.38492 4.39614 4.39850 4.40766 4.41589 4.42638 4.42966 4.43515 4.45348 4.46951 4.48356 4.49028 4.49231 4.50858 4.51115 4.52053 4.53386 4.54333 4.56442 4.57067 4.58413 4.58534 4.59785 4.60820 4.62299 4.63862 4.64562 4.66065 4.66801 4.67753 4.69445 4.70611 4.72796 4.74217 4.76101 4.77287 4.80662 4.81338 4.82048 4.82765 4.84613 4.85603 4.89592 4.93557 4.94578 5.00665 5.01306 5.04123 5.09346 5.13410 5.16340 5.17627 5.19739 5.22575 5.24189 5.26968 5.28031 5.28971 5.30439 5.32994 5.36263 5.39102 5.42770 5.44812 5.47004 5.48948 5.50301 5.56525 5.59031 5.60844 5.62205 5.64468 5.66150 5.69057 5.70253 5.71546 5.73261 5.74458 5.77625 5.78325 5.79375 5.80465 5.81068 5.84280 5.84774 5.85409 5.87744 5.88825 5.89630 5.91679 5.96736 5.97735 6.00136 6.10305 6.16840 6.29949 6.32602 6.44192 6.63351 6.70871 6.95932 7.14565 7.15075 7.19387 7.20070 7.22537 7.25620 7.27641 7.28750 7.29589 7.29792 7.30851 7.32686 7.33440 7.35964 7.36588 7.39010 7.41019 7.42321 7.43421 7.45069 7.46002 7.48835 7.56132 7.58074 7.58224 7.59579 7.65102 7.71397 7.72668 7.73840 7.77379 7.80524 7.85596 7.86028 7.87671 7.90261 7.91169 7.93638 7.97959 7.99742 8.00526 8.02376 8.06451 8.07917 8.08487 8.09305 8.09931 8.13009 8.16733 8.21719 8.24788 8.26951 8.31061 8.40468 8.42913 8.47417 8.49812 8.64148 8.67627 8.71699 8.76968 10.07441 10.63086 10.73450 10.93110 11.31696 11.38891 14.44005 14.48014 14.51033 14.52912 14.58756 14.70037 14.85046 14.91525 15.10534 15.12995 17.47570 17.96447 17.97463 24.13791 24.27107 24.31162 24.34138 24.41389 24.43419 24.48029 24.52731 24.75185 25.17112 25.48703 25.56487 26.23713 26.45330 28.13571 36.20767 50.26486 50.48370 189.66383 216.11513 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.389299 -0.446130 -0.563281 -0.768861 0.106320 0.222029 0.070296 -0.149174 -0.450801 0.147894 0.502814 1.062911 -0.570586 -0.478692 -0.581741 -0.543237 -0.134375 0.121767 0.143751 0.173733 0.157861 0.177656 0.145229 0.145446 0.133885 0.172351 0.163789 0.156057 0.239347 0.178910 0.179938 0.265983 0.142684 0.125550 0.139974 -0.00000 0.7794 -2.3427 0.5474 2.5289 -109.6165 -124.0717 -116.0676 6.2557 8.6261 -2.0382 6.9688 -7.4864 0.5177 6.2557 8.6261 -2.0382 -27.2120 6.1559 -16.3050 3.1873 -15.8225 0.2046 -1.9848 -12.4908 4.2413 11.1178 -2699.2961 -1812.2165 -1473.3432 8.3232 78.2515 46.0350 20.9849 36.4212 -21.9896 -798.2898 -727.5926 -557.1367 -21.2179 25.0044 31.5476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-11-08T00:00:00.000 0 Single Point dimethenamid CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1532.0368681 RMSD=9.671e-09 Dipole=0.4089839,-0.9068514,0.0156911 Quadrupole=-0.0039305,-3.4536488,3.4575793,3.6480315,8.189659,-1.3131808 PG=C01 [X(C12H18Cl1N1O2S1)] 0 -0.1310266564 2.9130116912 -0.3573025047 0 3.1075169328 -0.5177372935 -0.9380054276 0 -2.2000245797 -1.2872104768 -1.7329798024 0 -2.1202660859 0.8820320637 1.7185229041 0 -0.5364703097 -0.2979578428 0.5778659807 0 -1.4420411084 -1.4865815604 0.5509839215 0 0.8540236966 -0.4273655102 0.2670709232 0 -2.6336089251 -1.256837935 -0.3819237916 0 -0.6963931545 -2.771081909 0.1961242301 0 1.8218812425 -0.7562866945 1.2859290169 0 1.3843362571 -0.2650179073 -0.9862909936 0 -1.0110913197 0.8245094854 1.206765737 0 3.0810358984 -0.8336293655 0.7724185008 0 1.4560770251 -0.9670040246 2.7266623767 0 0.6936575662 0.0884657204 -2.2635821221 0 -0.0978774145 2.0483558486 1.241323908 0 -3.2388898922 -1.0081099561 -2.653175578 0 -1.8624865956 -1.5734497425 1.558228163 0 -3.3684417427 -2.0579025375 -0.2029826341 0 -3.1137763858 -0.3007621738 -0.1498831619 0 0.1146846326 -2.9777424519 0.8951742022 0 -0.2848686781 -2.7235979416 -0.8115908929 0 -1.4016832713 -3.6047281451 0.2362759669 0 3.997822783 -1.0620840349 1.2950829234 0 2.3325554706 -1.2324165459 3.3197795829 0 1.0140317493 -0.0657386166 3.1643783731 0 0.7150856567 -1.7643048521 2.8369656101 0 0.9349674059 -0.6278704212 -3.0541569111 0 -0.383751713 0.0725575691 -2.1113919077 0 0.9889326997 1.0848335842 -2.6025237969 0 -0.4976818007 2.7363704106 1.9801015468 0 0.9439347508 1.8124112151 1.4424791658 0 -3.6691904407 -0.0115000328 -2.4825344422 0 -4.0436518458 -1.7541960018 -2.5883558035 0 -2.8031713896 -1.0427970427 -3.652553192