Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dmpa CONF33 water EM64L-G16RevC.01 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 81 81 490 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C10H14Cl2NO2PS)] C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 300.05726099999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5264,.4511,-2.6485;4.4544,1.842,.7417;-1.7751,-2.558,1.842;-1.8369,-1.1739,.5061;-.4892,-1.0661,-.4309;-2.8945,-1.3884,-.6773;-2.1009,.3272,1.0737;-2.2621,1.5411,.2665;-1.3712,2.6432,.816;-3.7229,1.9599,.2195;.6408,-.3922,-.0932;1.2498,.3692,-1.087;1.2162,-.443,1.1678;-2.8596,-2.5583,-1.501;2.4252,1.057,-.8403;2.3846,.2526,1.4334;2.9824,.9909,.426;-1.9332,1.3076,-.7483;-2.3729,.3996,2.0451;-1.6444,2.8882,1.8446;-.321,2.3493,.803;-1.4757,3.5496,.2193;-4.0954,2.1821,1.2217;-4.3461,1.1742,-.2077;-3.8465,2.8562,-.3889;.7631,-1.0375,1.9507;-2.0604,-2.4905,-2.239;-3.8158,-2.6134,-2.0146;-2.7259,-3.461,-.9035;2.8909,1.6369,-1.6251;2.8225,.2053,2.4206; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807315/Gau-30337.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807315/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF33/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dmpa CONF33 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7229 1.7295 1.9247 1.645 1.6015 1.6264 1.3584 1.4313 1.4666 1.0113 1.52 1.5204 1.0921 1.0921 1.0906 1.0902 1.092 1.0901 1.0903 1.3922 1.387 1.3841 1.3855 1.0825 1.0899 1.0868 1.0908 1.385 1.0812 1.3847 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.5954 115.9633 115.2573 97.4074 105.7437 105.9177 124.9213 121.2379 126.1315 116.4215 116.0927 109.6827 110.525 107.5441 111.9963 108.3283 108.6304 110.8863 111.3883 110.4178 108.2114 107.758 108.0499 110.815 111.2781 110.6535 108.1334 107.8297 108.002 117.2426 123.569 119.1813 119.2964 119.6379 121.0657 120.3831 120.2692 119.3429 110.9038 106.9723 111.3551 109.1668 109.4239 108.9502 118.7432 120.192 121.0641 119.4857 119.6546 120.8574 119.067 119.8 121.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 15 -83.7822 153.1903 44.2855 -57.2265 64.7879 173.548 -176.597 -10.4713 55.7308 -138.1435 -46.9599 119.1658 -137.6539 43.3305 -77.1772 163.8742 44.934 -131.2763 104.7597 -13.6724 62.558 -61.406 -179.8381 -61.0888 59.4884 179.5457 62.0113 -177.4115 -57.3541 -178.2021 -57.6249 62.4324 61.0414 -59.3147 -179.3965 -61.5815 178.0624 57.9806 178.8089 58.4529 -61.6289 1.7408 -178.1432 -179.1987 0.9173 178.8169 -0.3786 -0.1806 -179.3761 179.2519 -0.4394 -0.8645 179.4442 -0.5839 179.9557 178.619 -0.8414 179.7556 0.0796 -0.5559 179.7682 -179.0347 0.6389 0.4191 -179.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 507 A 490 A 786 507 1851.3943484646 31 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= 490 RedAO= T EigKep= 1.61D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 8.24D-07 NBFU= 489 Berny optimization. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00210 0.00361 0.00475 0.00499 0.00838 0.01524 0.01925 0.02246 0.02273 0.02283 0.02287 0.02291 0.02295 0.02304 0.02396 0.02433 0.03994 0.04394 0.05146 0.05666 0.05691 0.05747 0.05775 0.06351 0.10218 0.10512 0.10701 0.12705 0.14717 0.15538 0.15738 0.15923 0.15953 0.15989 0.16001 0.16001 0.16005 0.16008 0.16028 0.16087 0.16200 0.16295 0.17262 0.18169 0.19243 0.20699 0.21924 0.22463 0.23137 0.24825 0.24993 0.25022 0.26469 0.28507 0.29502 0.30499 0.31074 0.33386 0.33902 0.34578 0.34632 0.34682 0.34742 0.34786 0.34802 0.34813 0.34973 0.35112 0.35679 0.35749 0.35880 0.36209 0.37520 0.38810 0.43407 0.43974 0.44199 0.45276 0.45835 0.48081 0.48235 0.48572 0.50180 0.52238 0.58315 0.65586 -3.74550726e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.31304 3.33133 3.69324 3.13777 3.04642 3.08188 2.60661 2.74676 2.80365 1.91335 2.88602 2.88566 2.06367 2.06880 2.06393 2.06578 2.06863 2.06442 2.06625 2.64205 2.63083 2.62751 2.62856 2.04515 2.06124 2.05578 2.06300 2.62647 2.04364 2.62673 2.04454 1.99194 2.03081 2.01983 1.70041 1.84972 1.83545 2.17601 2.12517 2.19958 2.03859 2.03221 1.90962 1.92709 1.86145 1.96357 1.89945 1.89963 1.92566 1.93714 1.92121 1.89582 1.88807 1.89487 1.92613 1.93368 1.92366 1.89499 1.88914 1.89523 2.05923 2.14045 2.08340 2.09286 2.07927 2.11101 2.10247 2.08486 2.09585 1.91890 1.84631 1.92456 1.92393 1.92867 1.91992 2.06734 2.10059 2.11521 2.07776 2.09771 2.10771 2.07397 2.08496 2.12425 -1.50476 2.62650 0.73870 -1.08393 1.03920 2.93888 -3.11968 -0.15627 0.93660 -2.38317 -0.85285 2.11057 -2.26077 0.89673 -1.16524 3.04089 0.96562 -2.24938 1.86357 -0.19763 1.06982 -1.10042 3.12156 -1.07997 1.02244 3.12071 1.06878 -3.11200 -1.01372 -3.10772 -1.00531 1.09297 1.07665 -1.02277 -3.12086 -1.06230 3.12147 1.02338 3.11430 1.01489 -1.08321 0.01616 -3.13578 -3.14079 -0.00956 -3.14106 -0.00403 0.01665 -3.12951 3.12663 -0.00533 -0.00469 -3.13665 -0.00933 3.13387 3.13685 -0.00313 -3.13114 0.01227 0.00073 -3.13904 3.13806 -0.00537 -0.00515 3.13461 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00004 0.00002 0.00005 -0.00008 -0.00009 -0.00001 0.00008 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00003 -0.00006 -0.00009 0.00003 0.00010 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 0.00006 -0.00005 -0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00026 0.00021 0.00024 -0.00006 -0.00005 -0.00002 -0.00006 0.00098 -0.00006 0.00099 -0.00005 0.00100 -0.00007 -0.00004 -0.00006 -0.00004 -0.00004 0.00009 0.00005 0.00005 -0.00096 -0.00100 -0.00100 0.00004 0.00005 0.00005 0.00008 0.00009 0.00008 0.00009 0.00010 0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00005 0.00004 0.00006 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00006 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00000 0.00028 0.00028 0.00027 0.00001 0.00002 0.00001 0.00002 0.00004 0.00005 0.00013 0.00012 0.00009 0.00010 0.00010 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00009 -0.00007 -0.00007 0.00001 0.00008 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00004 -0.00004 0.00002 -0.00003 -0.00008 -0.00005 0.00011 0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00003 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2.62857 2.04514 2.06124 2.05579 2.06300 2.62649 2.04364 2.62674 2.04455 1.99195 2.03088 2.01980 1.70038 1.84974 1.83542 2.17593 2.12511 2.19968 2.03865 2.03220 1.90960 1.92711 1.86143 1.96359 1.89944 1.89963 1.92568 1.93715 1.92124 1.89580 1.88804 1.89485 1.92615 1.93369 1.92369 1.89498 1.88912 1.89520 2.05924 2.14047 2.08336 2.09289 2.07925 2.11101 2.10249 2.08488 2.09581 1.91887 1.84630 1.92454 1.92392 1.92871 1.91994 2.06737 2.10057 2.11520 2.07778 2.09768 2.10772 2.07399 2.08498 2.12421 -1.50450 2.62670 0.73894 -1.08371 1.03944 2.93913 -3.11973 -0.15526 0.93654 -2.38217 -0.85286 2.11161 -2.26071 0.89681 -1.16521 3.04095 0.96567 -2.24930 1.86362 -0.19758 1.06884 -1.10142 3.12055 -1.07993 1.02247 3.12075 1.06885 -3.11193 -1.01365 -3.10764 -1.00523 1.09304 1.07669 -1.02272 -3.12080 -1.06227 3.12150 1.02342 3.11433 1.01492 -1.08316 0.01614 -3.13580 -3.14085 -0.00960 -3.14105 -0.00401 0.01668 -3.12946 3.12666 -0.00528 -0.00467 -3.13661 -0.00933 3.13386 3.13684 -0.00315 -3.13113 0.01229 0.00072 -3.13905 3.13804 -0.00538 -0.00516 3.13460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001555 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.872815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7532 1.7629 1.9544 1.6604 1.6121 1.6309 1.3794 1.4535 1.4836 1.0125 1.5272 1.527 1.092 1.0948 1.0922 1.0932 1.0947 1.0924 1.0934 1.3981 1.3922 1.3904 1.391 1.0822 1.0908 1.0879 1.0917 1.3899 1.0814 1.39 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.13 116.3569 115.7279 97.4265 105.9811 105.1633 124.676 121.7631 126.0264 116.8028 116.4371 109.4133 110.4139 106.653 112.5041 108.8305 108.8406 110.332 110.9902 110.0771 108.6226 108.1783 108.568 110.3592 110.7914 110.2178 108.5751 108.2397 108.5886 117.9852 122.6387 119.3699 119.9119 119.1334 120.952 120.4625 119.4537 120.0832 109.9446 105.7858 110.2694 110.2328 110.5046 110.0031 118.45 120.3552 121.1925 119.0471 120.1902 120.7627 118.8299 119.4595 121.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 -86.2162 150.4872 42.3244 -62.1047 59.5418 168.3856 -178.7446 -8.9535 53.6632 -136.5457 -48.8646 120.9265 -129.5325 51.3786 -66.7636 174.2301 55.3258 -128.88 106.7749 -11.3235 61.2959 -63.0492 178.8524 -61.8778 58.5812 178.8037 61.2367 -178.3043 -58.0818 -178.0592 -57.6001 62.6223 61.6872 -58.6003 -178.8121 -60.8655 178.847 58.6352 178.4362 58.1487 -62.0632 0.9262 -179.6672 -179.9542 -0.5476 -179.9695 -0.2307 0.9537 -179.3074 179.1426 -0.3054 -0.2686 -179.7166 -0.5345 179.5576 179.7283 -0.1796 -179.4011 0.7033 0.0421 -179.8536 179.7976 -0.3074 -0.2951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0391886572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5264,.4511,-2.6485;4.4544,1.842,.7417;-1.7751,-2.558,1.8421;-1.8369,-1.1739,.5061;-.4892,-1.0661,-.4309;-2.8945,-1.3884,-.6773;-2.1009,.3272,1.0737;-2.2621,1.5411,.2665;-1.3712,2.6432,.816;-3.7229,1.9599,.2195;.6408,-.3922,-.0932;1.2498,.3692,-1.087;1.2162,-.443,1.1677;-2.8596,-2.5583,-1.501;2.4252,1.057,-.8403;2.3846,.2526,1.4334;2.9824,.9909,.426;-1.9332,1.3076,-.7483;-2.3729,.3996,2.0451;-1.6444,2.8882,1.8446;-.321,2.3493,.803;-1.4757,3.5496,.2193;-4.0954,2.1821,1.2217;-4.3461,1.1742,-.2077;-3.8465,2.8562,-.3889;.7631,-1.0375,1.9507;-2.0604,-2.4905,-2.239;-3.8158,-2.6134,-2.0146;-2.7259,-3.461,-.9035;2.8909,1.6369,-1.6251;2.8225,.2053,2.4206; 0.000000 5.371951 0.000000 5.875110 7.705672 0.000000 4.263500 6.980822 1.924662 0.000000 2.872493 5.854213 3.007594 1.644957 0.000000 4.355715 8.152046 2.994688 1.601531 2.439277 0.000000 4.557772 6.736283 3.003488 1.626433 2.608263 2.576615 0.000000 4.178634 6.740004 4.418354 2.758498 3.229086 3.142035 1.466628 0.000000 4.517645 5.880970 5.316842 3.857916 4.011506 4.561148 2.441904 1.519952 0.000000 5.343975 8.194819 5.180591 3.668804 4.476241 3.563906 2.454853 1.520409 2.520518 0.000000 2.693284 4.498052 3.777906 2.666318 1.358363 3.719140 3.065364 3.506226 3.753509 4.967097 0.000000 1.722864 3.972825 5.128131 3.800881 2.348329 4.520190 3.987212 3.941887 3.957582 5.381885 1.392183 0.000000 3.979855 3.986103 3.724977 3.208299 2.419169 4.603865 3.406639 4.104491 4.042676 5.573828 1.386983 2.396840 0.000000 4.673109 8.825358 3.514604 2.644046 2.998379 1.431288 3.940954 4.504020 5.885555 4.911203 4.350455 5.062426 5.311167 0.000000 2.691182 2.690088 6.156798 4.995563 3.628966 5.857173 4.968136 4.840480 4.435376 6.303790 2.417140 1.384100 2.782845 6.437101 0.000000 4.489420 2.699760 5.036822 4.551496 3.670671 5.917538 4.500578 4.961212 4.494765 6.456814 2.405703 2.766633 1.385548 6.634288 2.412184 0.000000 3.971862 1.729454 6.101916 5.283757 4.125227 6.435518 5.167198 5.275610 4.672900 6.778043 2.768657 2.382767 2.392869 7.101994 1.384982 1.384704 0.000000 3.223952 6.580852 4.655966 2.782226 2.796514 2.863126 2.075859 1.092059 2.132319 2.136607 3.153406 3.335667 4.080991 4.045982 4.366609 4.951443 5.063789 0.000000 5.517107 7.098658 3.024264 2.265368 3.439096 3.298548 1.011327 2.116250 2.747320 2.755022 3.779109 4.789017 3.789570 4.643438 5.637331 4.798896 5.625792 2.970019 0.000000 5.553356 6.285467 5.447793 4.281296 4.706311 5.119721 2.713186 2.164821 1.092078 2.796889 4.442813 4.828696 4.442772 6.506475 5.208083 4.832082 5.198026 3.050375 2.600746 0.000000 4.029232 4.802712 5.222635 3.847003 3.635450 4.773343 2.707474 2.169985 1.090636 3.473458 3.040477 3.156081 3.208294 5.986491 3.451471 3.480559 3.591629 2.468021 3.090976 1.768217 0.000000 4.672648 6.193187 6.326603 4.745992 4.764577 5.215421 3.391877 2.157505 1.090159 2.752604 4.485006 4.387488 4.907828 6.494719 4.749036 5.219841 5.144326 2.484402 3.749768 1.762754 1.764858 0.000000 6.271768 8.569997 5.313859 4.107979 5.127022 4.218543 2.727679 2.164287 2.792508 1.092019 5.548618 6.098125 5.925058 5.604612 6.930779 6.764471 7.221225 3.052949 2.611948 2.625567 3.801166 3.120466 0.000000 5.497452 8.876772 4.974039 3.509900 4.465960 2.982359 2.720350 2.168589 3.472168 1.090067 5.228405 5.721490 5.953677 4.220702 6.801870 6.988970 7.358112 2.476354 3.093352 3.801133 4.313241 3.750222 1.766837 0.000000 5.478376 8.438781 6.211433 4.591472 5.163154 4.359576 3.403285 2.160961 2.761216 1.090288 5.547593 5.713580 6.240111 5.614965 6.540337 6.994802 7.125808 2.487606 3.759132 3.136673 3.755930 2.543927 1.763616 1.763966 0.000000 4.839913 4.835203 2.960726 2.977462 2.690927 4.517435 3.291521 4.317064 4.403504 5.666195 2.146854 3.382806 1.082456 5.229784 3.865161 2.135734 3.371131 4.478191 3.450860 4.606405 3.736742 5.389965 5.873829 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6.128861 6.627919 0.000000 3.892679 8.300185 4.084669 2.995417 2.658110 2.093828 4.287197 4.686862 5.916538 5.345032 3.916180 4.422505 5.022337 1.090759 5.794104 6.266289 6.571025 3.985804 5.137110 6.682410 5.833795 6.446607 6.168631 4.802248 5.916052 5.110206 0.000000 5.168639 9.739876 4.524057 3.546810 3.941485 2.038758 4.595547 4.933216 6.385887 5.076204 5.281418 5.831000 6.332359 1.087874 7.220694 7.632459 7.996930 4.403909 5.314979 7.031341 6.594743 6.866422 5.829649 4.234008 5.650410 6.289404 1.787167 0.000000 5.457398 9.248168 3.206834 2.917976 3.382886 2.098566 4.385406 5.201573 6.532279 5.670893 4.736769 5.623429 5.507221 1.091695 6.970851 6.875424 7.490312 4.834105 4.968448 7.067660 6.544058 7.238723 6.257613 4.988640 6.459901 5.232812 1.793256 1.785433 0.000000 2.853875 2.867697 7.226073 5.884526 4.529492 6.578610 5.708721 5.258785 4.681502 6.614344 3.405984 2.150018 3.877567 7.097866 1.081447 3.409919 2.158283 4.715318 6.391912 5.526594 3.791107 4.688931 7.285099 7.179607 6.635139 4.959777 6.400146 7.806900 7.734126 0.000000 5.618272 2.874822 5.466348 5.287598 4.575946 6.758495 5.206545 5.751574 5.144716 7.209084 3.396018 3.865126 2.149171 7.472804 3.407459 1.081925 2.154321 5.866392 5.308234 5.307670 4.144378 5.882064 7.383910 7.778753 7.770451 2.477528 7.150253 8.478710 7.586908 4.303742 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,1.647,2.141;-4.9951,-.4342,-.5115;2.5197,-2.4784,-.6393;2.0088,-.6562,-.1512;.7409,-.57,.9175;3.0762,.1762,.7244;1.6171,.3259,-1.3928;1.2233,1.7524,-1.2864;-.0802,1.9774,-2.0497;2.3523,2.6548,-1.779;-.5907,-.5761,.5575;-1.4165,.4231,1.0813;-1.1367,-1.5418,-.2836;3.4812,-.2571,2.0514;-2.7695,.4714,.7648;-2.4864,-1.5042,-.6178;-3.2843,-.4953,-.0909;1.05,1.951,-.2266;1.7974,-.0235,-2.3258;.0572,1.7515,-3.112;-.8776,1.3419,-1.6582;-.3918,3.0215,-1.9606;2.5658,2.4561,-2.8341;3.2641,2.4854,-1.2016;2.0669,3.7056,-1.6796;-.501,-2.3225,-.6808;2.6379,-.1862,2.7395;4.2735,.4233,2.3559;3.8607,-1.2801,2.0158;-3.3985,1.2513,1.1718;-2.9046,-2.2528,-1.2776; 0.4643615 0.1987413 0.1877540 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= 502 502 502 502 502 MxSgAt= 31 MxSgA2= 31. 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= 490 RedAO= T EigKep= 1.69D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 8.70D-07 NBFU= 489 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= 499 499 499 499 499 MxSgAt= 31 MxSgA2= 31. 1 4.24669253e-02 1.50998017e+00 -2.81914766e-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 17 17 16 15 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005481072 0.001595362 -0.013705815 0.012688108 0.007682127 0.003049071 0.000860099 -0.011868932 0.011316921 -0.001623376 0.006190628 -0.000480275 -0.007393777 -0.006045499 -0.004584628 -0.004983020 0.006170925 0.000303658 0.000231559 -0.002665637 0.002869241 0.000189663 0.004930266 -0.004963990 0.003781458 0.002842510 0.001144290 -0.004497611 0.000889526 -0.001046027 0.007147733 0.003881040 0.002920549 0.003328971 -0.000368190 0.004926174 -0.000576567 -0.003121390 0.004417004 -0.000951647 -0.010077702 -0.008637820 0.002446177 0.003106391 -0.003590553 0.001163840 -0.001135733 0.005116012 -0.006861627 -0.003686547 -0.001558256 0.000571023 -0.001798137 -0.000170070 -0.000407529 0.000092152 0.001189737 -0.001061483 -0.000242250 0.001878420 0.001371057 -0.001490687 -0.000247242 -0.000648410 0.001493129 -0.001481275 0.000159165 0.000187435 0.002191042 -0.000409266 -0.001950236 -0.000627717 0.000420829 0.001882100 -0.001283194 -0.000686177 0.000232316 -0.000853598 0.001933327 0.001872490 -0.000052089 -0.001632280 0.001164647 -0.000087876 -0.000050407 -0.000256609 0.001718187 0.000102083 0.000272314 -0.000276417 0.000869157 0.000222189 0.000606536 0.013705815 0.004060928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2255.01797797499 -2255.01797854446 -0.000000569462 -2255.01797854390 0.000000000558 -2255.01797855182 -0.000000007924 -2255.01797855206 -0.000000000236 -2255.01797855210 -0.000000000038 -2255.01797855201 0.000000000084 -2255.01797855219 -0.000000000173 -2255.01797855225 -0.000000000067 -2255.01797855 9 2.249199883357e+03 -9.021569502122e+03 2.672848563132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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) PT42683.800S 2023-02-26T07:58:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.173104 0.352602 -0.348221 -0.081519 -0.143934 -0.071128 -0.317749 0.221000 -0.691298 -0.561805 -0.917207 0.957919 -0.717483 -0.248738 -0.473892 -0.749843 0.901808 0.177340 0.381600 0.159366 0.172108 0.164329 0.161491 0.156932 0.158205 0.208947 0.190810 0.187732 0.202788 0.204746 0.189992 -0.00000 -101.56755 -101.56383 -88.81188 -77.20114 -19.17558 -19.16287 -14.33037 -10.26599 -10.25450 -10.25070 -10.22291 -10.21507 -10.20445 -10.19835 -10.19693 -10.15449 -10.15438 -9.48222 -9.47839 -7.89988 -7.24690 -7.24294 -7.23711 -7.23654 -7.23326 -7.23292 -6.68213 -5.86444 -5.85652 -5.85630 -4.84486 -4.84389 -4.84209 -1.09979 -1.05390 -0.92765 -0.91574 -0.88322 -0.83925 -0.78889 -0.76606 -0.75117 -0.72815 -0.70545 -0.68623 -0.65022 -0.63013 -0.60158 -0.59358 -0.55914 -0.52789 -0.51587 -0.50409 -0.48007 -0.47102 -0.46725 -0.45588 -0.45235 -0.45113 -0.44326 -0.42244 -0.41858 -0.40947 -0.40217 -0.39695 -0.38516 -0.37611 -0.37185 -0.36505 -0.35281 -0.34636 -0.34168 -0.33062 -0.32751 -0.32531 -0.32511 -0.28410 -0.27188 -0.25603 -0.25184 -0.24584 -0.04006 -0.03209 -0.01352 -0.00204 0.00904 0.01241 0.01801 0.02416 0.02555 0.03252 0.03335 0.03829 0.04178 0.04290 0.04891 0.05449 0.05965 0.06417 0.06587 0.06872 0.07316 0.07445 0.07906 0.08000 0.08934 0.08968 0.09502 0.09880 0.10007 0.10398 0.10580 0.11095 0.11278 0.11941 0.12051 0.12470 0.12782 0.12868 0.13233 0.13744 0.13959 0.14403 0.15035 0.15486 0.15884 0.16542 0.16888 0.17143 0.17332 0.17547 0.17846 0.18635 0.19149 0.19259 0.19822 0.19901 0.20583 0.20838 0.21143 0.21344 0.21985 0.22060 0.22385 0.22490 0.23320 0.23484 0.23769 0.24106 0.24542 0.24960 0.25032 0.25266 0.25597 0.25977 0.26191 0.26535 0.27107 0.27775 0.28230 0.28741 0.29371 0.29418 0.29792 0.30391 0.30987 0.31214 0.31579 0.31961 0.32668 0.32914 0.33226 0.34235 0.35448 0.36292 0.36380 0.36839 0.37423 0.37865 0.39038 0.39761 0.40960 0.41590 0.42231 0.43374 0.44063 0.44574 0.45471 0.46047 0.46875 0.47574 0.48223 0.49176 0.49696 0.50033 0.50887 0.51772 0.52319 0.53297 0.53745 0.54480 0.55463 0.56377 0.57355 0.57937 0.58353 0.58653 0.59188 0.60166 0.60476 0.61401 0.61983 0.63430 0.64155 0.64346 0.65442 0.65846 0.67192 0.67926 0.68404 0.69014 0.69705 0.70138 0.70910 0.70979 0.72330 0.72588 0.73955 0.74138 0.75816 0.75918 0.76764 0.77386 0.78483 0.79678 0.81200 0.83027 0.83570 0.83917 0.84424 0.84827 0.85876 0.85986 0.86530 0.86709 0.86813 0.87941 0.88581 0.89691 0.90130 0.91116 0.92198 0.92280 0.92781 0.93398 0.94340 0.95368 0.95858 0.97017 0.98369 0.98639 0.99344 1.00631 1.02152 1.02487 1.04446 1.05842 1.06643 1.07158 1.08968 1.09437 1.10682 1.11871 1.12771 1.14241 1.14722 1.17697 1.19165 1.20083 1.22038 1.23288 1.24167 1.24651 1.25846 1.26901 1.28535 1.30238 1.31398 1.33584 1.34449 1.34856 1.37543 1.40623 1.43831 1.45870 1.46715 1.47205 1.47551 1.48179 1.50544 1.52107 1.52304 1.53724 1.55563 1.56413 1.57957 1.58237 1.59225 1.60300 1.60833 1.61046 1.61633 1.62225 1.62886 1.64489 1.66111 1.66849 1.68735 1.69200 1.70028 1.70301 1.71488 1.72311 1.74123 1.76279 1.77626 1.78546 1.78572 1.79977 1.81701 1.83956 1.84277 1.86354 1.86480 1.87527 1.89392 1.91099 1.92063 1.93055 1.93880 1.95281 1.95762 1.96990 1.97960 1.99574 2.01564 2.01763 2.05439 2.05727 2.06270 2.08388 2.12740 2.14225 2.15881 2.16464 2.17445 2.18087 2.19104 2.21458 2.23339 2.24570 2.28233 2.29899 2.30451 2.31631 2.33828 2.35321 2.38277 2.41011 2.42768 2.44145 2.44657 2.45203 2.47888 2.50131 2.50689 2.50991 2.52096 2.53898 2.54729 2.55941 2.56536 2.57084 2.57668 2.60275 2.60626 2.62223 2.63597 2.64652 2.66175 2.68868 2.69940 2.72013 2.72559 2.73244 2.73787 2.75386 2.77358 2.77415 2.78103 2.79402 2.81459 2.82526 2.83350 2.85044 2.87797 2.89455 2.89914 2.93011 2.95282 2.97719 2.98952 3.00395 3.02929 3.04422 3.06741 3.09586 3.10130 3.14002 3.15128 3.16978 3.20597 3.22660 3.25685 3.32977 3.34650 3.37837 3.40446 3.44030 3.54856 3.57768 3.62338 3.78039 3.78418 3.79423 3.80400 3.81673 3.83214 3.85675 3.86136 3.96066 4.01899 4.06561 4.10540 4.14323 4.17744 4.33397 4.40591 4.80295 4.82079 5.03644 5.10418 5.11495 5.20199 5.47664 5.64994 7.20424 7.99241 9.77138 9.81779 13.95770 14.02859 14.06214 17.36237 17.38951 17.50905 23.51070 23.81429 23.87682 23.91152 23.92387 23.98029 23.99440 24.01793 24.06362 24.15069 25.84533 25.96510 26.11158 26.25617 26.61714 26.75854 35.55894 49.90298 49.95796 163.32653 189.19294 215.76306 215.81830 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.168994 0.362372 -0.329576 -0.141099 -0.166231 -0.085484 -0.328010 0.320936 -0.731905 -0.571524 -0.908175 0.995274 -0.713245 -0.244115 -0.501463 -0.727891 0.859924 0.166688 0.384905 0.161445 0.180585 0.167663 0.162454 0.158926 0.159824 0.209254 0.197253 0.189428 0.199686 0.208497 0.194608 -0.00000 -1.77051371e-01 1.48762401e+00 -3.87635231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4500 3.7812 -0.9853 3.9333 -140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064 -7.7956 -1.9471 9.7427 9.8380 5.4607 -2.6064 34.4372 39.4636 1.8017 -28.0972 34.2245 41.3126 30.3382 7.4361 -1.8629 -18.0719 -5433.1041 -1802.5867 -1324.1238 35.4179 138.6614 92.1282 12.2082 44.9298 2.0201 -1222.3058 -1023.1677 -528.3155 4.5072 34.0557 21.2514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2255.0179786 3.418E-9 1.062E-5 -1.3924038,-1.635785,3.0281888,-5.8914211,4.7429517,7.3292933 C01 [X(C10H14Cl2N1O2P1S1)] -0.4362096 1.4084174 -0.4698032 -0.000004018 0.000003835 -0.000005532 -0.000004607 -0.000003154 -0.000011678 0.000005842 -0.000004555 0.000006107 -0.000021444 -0.000017170 0.000029394 0.000005082 0.000001857 -0.000022050 0.000014286 0.000009784 -0.000005018 -0.000005647 0.000010358 -0.000019404 -0.000004040 -0.000001614 0.000018835 -0.000002708 -0.000003705 -0.000000008 0.000003104 0.000000490 0.000005835 0.000011807 -0.000004434 0.000013549 -0.000016616 0.000011946 -0.000036399 0.000003844 -0.000005977 -0.000002045 -0.000011878 -0.000015110 0.000003497 -0.000006404 -0.000008590 0.000003303 -0.000012269 -0.000014379 -0.000003840 0.000038561 0.000029832 -0.000008197 0.000000086 0.000000800 -0.000003402 0.000011678 0.000000563 0.000010868 0.000002876 0.000001241 0.000011035 0.000005996 -0.000004014 -0.000000067 -0.000000994 0.000003486 0.000000907 -0.000000742 0.000000085 0.000015626 -0.000003747 -0.000005328 0.000007055 -0.000001186 0.000004140 0.000005744 0.000003320 -0.000000305 -0.000003778 0.000000646 0.000004866 -0.000001917 -0.000008554 0.000004434 0.000001930 -0.000003190 0.000000037 0.000006015 -0.000004933 0.000003896 -0.000011499 0.000005846 -0.000003317 -0.000004861 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5573;2.9135,.1212,2.3876; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dmpa CONF33 water EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5574;2.9135,.1212,2.3876; Optimization dmpa CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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/3_herbicides/dmpa/gaussian/water/CONF33/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 1 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 12 17 4 5 6 7 11 14 8 19 9 10 18 20 21 22 23 24 25 12 13 15 16 26 27 28 29 17 30 17 31 1.7532 1.7629 1.9544 1.6604 1.6121 1.6309 1.3794 1.4535 1.4836 1.0125 1.5272 1.527 1.092 1.0948 1.0922 1.0932 1.0947 1.0924 1.0934 1.3981 1.3922 1.3904 1.391 1.0822 1.0908 1.0879 1.0917 1.3899 1.0814 1.39 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 4 4 4 4 8 7 7 7 9 9 10 8 8 8 20 20 21 8 8 8 23 23 24 5 5 12 1 1 11 11 11 16 6 6 6 27 27 28 12 12 17 13 13 17 2 2 15 4 4 4 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 11 14 8 19 19 9 10 18 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 11 15 15 16 26 26 27 28 29 28 29 29 17 30 30 17 31 31 15 16 16 114.13 116.3569 115.7279 97.4265 105.9811 105.1633 124.676 121.7631 126.0264 116.8028 116.4371 109.4133 110.4139 106.653 112.5041 108.8305 108.8406 110.332 110.9902 110.0771 108.6226 108.1783 108.568 110.3592 110.7914 110.2178 108.5751 108.2397 108.5886 117.9852 122.6387 119.3699 119.9119 119.1334 120.952 120.4625 119.4537 120.0832 109.9446 105.7858 110.2694 110.2328 110.5046 110.0031 118.45 120.3552 121.1925 119.0471 120.1902 120.7627 118.8299 119.4595 121.7105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 7 3 5 7 3 3 5 5 6 6 4 4 4 4 4 4 4 4 19 19 19 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 5 5 13 13 5 5 12 12 1 1 11 11 11 11 26 26 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 6 6 6 7 7 7 7 7 7 11 11 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 14 14 14 8 19 8 19 8 19 12 13 27 28 29 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 15 1 15 16 26 16 26 17 30 17 30 17 31 17 31 2 16 2 16 2 15 2 15 -86.2162 150.4872 42.3244 -62.1047 59.5418 168.3856 -178.7446 -8.9535 53.6632 -136.5457 -48.8646 120.9265 -129.5325 51.3786 -66.7636 174.2301 55.3258 -128.88 106.7749 -11.3235 61.2959 -63.0492 178.8524 -61.8778 58.5812 178.8037 61.2367 -178.3043 -58.0818 -178.0592 -57.6001 62.6223 61.6872 -58.6003 -178.8121 -60.8655 178.847 58.6352 178.4362 58.1487 -62.0632 0.9262 -179.6672 -179.9542 -0.5476 -179.9695 -0.2307 0.9537 -179.3074 179.1426 -0.3054 -0.2686 -179.7166 -0.5345 179.5576 179.7283 -0.1796 -179.4011 0.7033 0.0421 -179.8536 179.7976 -0.3074 -0.2951 179.5999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00195 0.00241 0.00266 0.00348 0.00566 0.00616 0.00772 0.01480 0.01666 0.01815 0.01965 0.02408 0.02486 0.02650 0.02785 0.02978 0.03902 0.04083 0.04375 0.04453 0.04458 0.04566 0.05044 0.05480 0.07945 0.08309 0.08353 0.10383 0.10830 0.11192 0.11744 0.12097 0.12151 0.12283 0.12408 0.12494 0.12667 0.13134 0.13593 0.14528 0.14604 0.14885 0.15102 0.15489 0.15587 0.17723 0.18477 0.18666 0.18760 0.18891 0.18962 0.19488 0.21353 0.22937 0.23600 0.25252 0.25761 0.26738 0.28137 0.28464 0.31331 0.31543 0.32178 0.33057 0.33190 0.33302 0.33450 0.33782 0.33872 0.34056 0.34225 0.34376 0.34691 0.35404 0.36057 0.36315 0.36455 0.37182 0.39108 0.42512 0.43967 0.45843 0.46594 0.46818 0.49783 0.51999 Angle between quadratic step and forces= 77.69 degrees. 1 2 3 0.00122751 0.00000177 0.00000000 0.00000096 0.00000032 0.00000032 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 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 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 3.31304 3.33133 3.69324 3.13777 3.04642 3.08188 2.60661 2.74676 2.80365 1.91335 2.88602 2.88566 2.06367 2.06880 2.06393 2.06578 2.06863 2.06442 2.06625 2.64205 2.63083 2.62751 2.62856 2.04515 2.06124 2.05578 2.06300 2.62647 2.04364 2.62673 2.04454 1.99194 2.03081 2.01983 1.70041 1.84972 1.83545 2.17601 2.12517 2.19958 2.03859 2.03221 1.90962 1.92709 1.86145 1.96357 1.89945 1.89963 1.92566 1.93714 1.92121 1.89582 1.88807 1.89487 1.92613 1.93368 1.92366 1.89499 1.88914 1.89523 2.05923 2.14045 2.08340 2.09286 2.07927 2.11101 2.10247 2.08486 2.09585 1.91890 1.84631 1.92456 1.92393 1.92867 1.91992 2.06734 2.10059 2.11521 2.07776 2.09771 2.10771 2.07397 2.08496 2.12425 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0.00003 0.00004 0.00005 0.00004 0.00004 0.00006 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00007 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00007 0.00002 0.00022 -0.00004 -0.00006 0.00003 0.00003 -0.00009 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00006 0.00001 0.00003 0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00001 0.00003 0.00015 -0.00002 -0.00018 0.00024 -0.00024 -0.00015 -0.00001 0.00039 0.00006 0.00012 0.00003 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 0.00002 -0.00000 -0.00002 0.00002 -0.00004 -0.00006 -0.00001 0.00003 0.00006 0.00009 -0.00006 -0.00003 0.00004 -0.00004 0.00000 0.00005 0.00005 -0.00009 0.00099 0.00091 0.00118 0.00151 0.00150 0.00164 -0.00069 0.00334 -0.00091 0.00312 -0.00072 0.00332 0.00005 0.00007 0.00110 0.00113 0.00112 0.00117 0.00121 0.00123 -0.00284 -0.00281 -0.00279 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00003 0.00004 0.00005 0.00003 0.00004 0.00005 0.00004 0.00004 0.00006 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00007 -0.00001 0.00003 -0.00000 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 3.31301 3.33125 3.69326 3.13799 3.04638 3.08182 2.60664 2.74679 2.80356 1.91334 2.88603 2.88568 2.06369 2.06882 2.06394 2.06579 2.06864 2.06444 2.06627 2.64211 2.63084 2.62754 2.62856 2.04515 2.06126 2.05579 2.06300 2.62650 2.04366 2.62678 2.04456 1.99197 2.03096 2.01981 1.70024 1.84996 1.83520 2.17586 2.12515 2.19996 2.03866 2.03233 1.90965 1.92705 1.86147 1.96354 1.89947 1.89961 1.92566 1.93715 1.92122 1.89581 1.88806 1.89487 1.92615 1.93366 1.92365 1.89499 1.88915 1.89523 2.05924 2.14045 2.08338 2.09292 2.07926 2.11096 2.10249 2.08486 2.09583 1.91892 1.84627 1.92450 1.92392 1.92870 1.91997 2.06743 2.10053 2.11518 2.07780 2.09768 2.10771 2.07402 2.08501 2.12416 -1.50377 2.62741 0.73988 -1.08242 1.04070 2.94052 -3.12037 -0.15292 0.93568 -2.38005 -0.85357 2.11388 -2.26072 0.89680 -1.16414 3.04202 0.96674 -2.24821 1.86478 -0.19641 1.06698 -1.10323 3.11877 -1.07995 1.02245 3.12074 1.06877 -3.11202 -1.01373 -3.10775 -1.00536 1.09293 1.07668 -1.02273 -3.12081 -1.06227 3.12151 1.02343 3.11434 1.01493 -1.08315 0.01614 -3.13577 -3.14084 -0.00957 -3.14107 -0.00405 0.01666 -3.12951 3.12666 -0.00527 -0.00470 -3.13662 -0.00933 3.13389 3.13687 -0.00310 -3.13113 0.01229 0.00071 -3.13906 3.13805 -0.00538 -0.00518 3.13458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.006072 0.001227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.919138e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 507 A 490 A 490 786 507 81 81 1844.5325422817 31 31 31 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 -0.0400955817 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.426136 0.000000 5.949629 7.788953 0.000000 4.258437 7.016679 1.954378 0.000000 2.935244 5.912879 3.038077 1.660438 0.000000 4.331388 8.188189 3.035784 1.612097 2.459245 0.000000 4.450345 6.713830 3.040807 1.630860 2.628281 2.575646 0.000000 3.953048 6.637040 4.471974 2.776158 3.237787 3.156086 1.483626 0.000000 4.255711 5.686700 5.348173 3.860630 3.995981 4.571977 2.457593 1.527217 0.000000 5.095765 8.070561 5.260799 3.705489 4.501916 3.596438 2.472527 1.527025 2.539569 0.000000 2.733681 4.534553 3.837396 2.695512 1.379356 3.746971 3.080829 3.480271 3.684940 4.955748 0.000000 1.753187 4.009841 5.183890 3.796857 2.380592 4.513583 3.915695 3.786935 3.742230 5.231188 1.398114 0.000000 4.025129 4.020742 3.791157 3.270409 2.431496 4.660015 3.507371 4.174500 4.076783 5.658680 1.392176 2.408756 0.000000 4.634936 8.857099 3.619172 2.679286 2.982130 1.453525 3.959471 4.503003 5.873318 4.942207 4.348985 5.038963 5.331737 0.000000 2.716701 2.720733 6.216821 4.994274 3.664793 5.853333 4.890682 4.668096 4.174003 6.121454 2.426445 1.390420 2.796123 6.423227 0.000000 4.536354 2.729476 5.100039 4.598176 3.693912 5.963847 4.559412 4.981367 4.467883 6.485292 2.415874 2.783203 1.390972 6.655217 2.427919 0.000000 4.003259 1.762862 6.157879 5.295827 4.150202 6.447574 5.137345 5.176801 4.496367 6.674146 2.771720 2.388776 2.396750 7.100559 1.389868 1.390005 0.000000 2.985775 6.504889 4.685029 2.778927 2.785655 2.856556 2.079021 1.092048 2.145131 2.145093 3.113320 3.182476 4.121169 3.996991 4.214370 4.959553 4.978795 0.000000 5.403686 7.042692 3.064644 2.274649 3.454566 3.313409 1.012501 2.136325 2.757854 2.789305 3.784453 4.704982 3.883908 4.695679 5.536640 4.843651 5.571461 2.977234 0.000000 5.314730 6.088171 5.483590 4.286305 4.700398 5.129720 2.724179 2.166276 1.094760 2.803692 4.393514 4.638939 4.502311 6.513006 4.965791 4.826019 5.033931 3.057935 2.607165 0.000000 3.813795 4.628621 5.212903 3.820313 3.592933 4.761093 2.706632 2.172611 1.092183 3.488612 2.944616 2.939282 3.205095 5.942816 3.195105 3.430959 3.409433 2.477043 3.076664 1.776233 0.000000 4.340060 5.935708 6.361668 4.749971 4.739741 5.227983 3.409378 2.161858 1.093165 2.774471 4.395818 4.129691 4.918396 6.468803 4.425482 5.164542 4.922410 2.496267 3.768043 1.772068 1.774330 0.000000 6.029820 8.421222 5.400769 4.146716 5.153892 4.256934 2.741414 2.166383 2.801088 1.094670 5.537265 5.943233 6.016395 5.662836 6.734840 6.791274 7.103519 3.058115 2.645272 2.620526 3.805411 3.135313 0.000000 5.285585 8.787244 5.050668 3.542469 4.493644 3.012832 2.722636 2.170150 3.487389 1.092445 5.227504 5.601089 6.035555 4.260325 6.657944 7.023260 7.280088 2.477622 3.116044 3.804327 4.320823 3.772149 1.775844 0.000000 5.170431 8.268936 6.287153 4.622198 5.175308 4.387959 3.421516 2.163653 2.780969 1.093411 5.513656 5.525459 6.304506 5.623439 6.310849 7.000160 6.986192 2.494774 3.794283 3.147971 3.775893 2.567556 1.772882 1.774971 0.000000 4.876253 4.877637 3.025017 3.058721 2.677269 4.584098 3.465124 4.465894 4.532133 5.841289 2.142694 3.388381 1.082246 5.252452 3.878339 2.148306 3.381267 4.568805 3.643368 4.776983 3.811184 5.496149 6.072670 6.128861 6.627919 0.000000 3.892679 8.300185 4.084669 2.995417 2.658110 2.093828 4.287197 4.686862 5.916538 5.345032 3.916180 4.422505 5.022337 1.090759 5.794104 6.266289 6.571025 3.985804 5.137110 6.682410 5.833795 6.446607 6.168631 4.802248 5.916052 5.110206 0.000000 5.168639 9.739876 4.524057 3.546810 3.941485 2.038758 4.595547 4.933216 6.385887 5.076204 5.281418 5.831000 6.332359 1.087874 7.220694 7.632459 7.996930 4.403909 5.314979 7.031341 6.594743 6.866422 5.829649 4.234008 5.650410 6.289404 1.787167 0.000000 5.457398 9.248168 3.206834 2.917976 3.382886 2.098566 4.385406 5.201573 6.532279 5.670893 4.736769 5.623429 5.507221 1.091695 6.970851 6.875424 7.490312 4.834105 4.968448 7.067660 6.544058 7.238723 6.257613 4.988640 6.459901 5.232812 1.793256 1.785433 0.000000 2.853875 2.867697 7.226073 5.884526 4.529492 6.578610 5.708721 5.258785 4.681502 6.614344 3.405984 2.150018 3.877567 7.097866 1.081447 3.409919 2.158283 4.715318 6.391912 5.526594 3.791107 4.688931 7.285099 7.179607 6.635139 4.959777 6.400146 7.806900 7.734126 0.000000 5.618272 2.874822 5.466348 5.287598 4.575946 6.758495 5.206545 5.751574 5.144716 7.209084 3.396018 3.865126 2.149171 7.472804 3.407459 1.081925 2.154321 5.866392 5.308234 5.307670 4.144378 5.882064 7.383910 7.778753 7.770451 2.477528 7.150253 8.478710 7.586908 4.303742 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,1.647,2.141;-4.9951,-.4342,-.5115;2.5197,-2.4784,-.6393;2.0088,-.6562,-.1512;.7409,-.57,.9175;3.0762,.1762,.7244;1.6171,.3259,-1.3928;1.2233,1.7524,-1.2864;-.0802,1.9774,-2.0497;2.3523,2.6548,-1.779;-.5907,-.5761,.5575;-1.4165,.4231,1.0813;-1.1367,-1.5418,-.2836;3.4812,-.2571,2.0514;-2.7695,.4714,.7648;-2.4864,-1.5042,-.6178;-3.2843,-.4953,-.0909;1.05,1.951,-.2266;1.7974,-.0235,-2.3258;.0572,1.7515,-3.112;-.8776,1.3419,-1.6582;-.3918,3.0215,-1.9606;2.5658,2.4561,-2.8341;3.2641,2.4854,-1.2016;2.0669,3.7056,-1.6796;-.501,-2.3225,-.6808;2.6379,-.1862,2.7395;4.2735,.4233,2.3559;3.8607,-1.2801,2.0158;-3.3985,1.2513,1.1718;-2.9046,-2.2528,-1.2776; 0.4643615 0.1987413 0.1877540 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= 490 RedAO= T EigKep= 1.69D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 8.70D-07 NBFU= 489 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= 501 501 501 501 501 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01797855215 -2255.01797855201 0.000000000142 -2255.01797855 2 2.249199883178e+03 -9.021569501287e+03 2.672848562476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9561 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=7301068910. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 120295 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.44D-14 1.04D-09 XBig12= 2.15D+02 6.29D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.44D-14 1.04D-09 XBig12= 3.22D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 3.44D-14 1.04D-09 XBig12= 2.68D-01 4.60D-02. 93 vectors produced by pass 3 Test12= 3.44D-14 1.04D-09 XBig12= 1.59D-03 3.61D-03. 93 vectors produced by pass 4 Test12= 3.44D-14 1.04D-09 XBig12= 1.08D-05 3.38D-04. 82 vectors produced by pass 5 Test12= 3.44D-14 1.04D-09 XBig12= 2.47D-08 1.18D-05. 40 vectors produced by pass 6 Test12= 3.44D-14 1.04D-09 XBig12= 3.51D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 3.44D-14 1.04D-09 XBig12= 4.52D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 590 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.235 -11.617 286.059 23.841 36.590 245.369 323.958 -13.789 309.616 25.505 48.230 259.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16633.800S 2023-02-26T08:33:31.000 -101.56755 -101.56383 -88.81188 -77.20114 -19.17558 -19.16287 -14.33037 -10.26599 -10.25450 -10.25070 -10.22291 -10.21507 -10.20445 -10.19835 -10.19693 -10.15449 -10.15438 -9.48222 -9.47839 -7.89988 -7.24690 -7.24294 -7.23711 -7.23654 -7.23326 -7.23292 -6.68213 -5.86444 -5.85652 -5.85630 -4.84486 -4.84389 -4.84209 -1.09979 -1.05390 -0.92765 -0.91574 -0.88322 -0.83925 -0.78889 -0.76606 -0.75117 -0.72815 -0.70545 -0.68623 -0.65022 -0.63013 -0.60158 -0.59358 -0.55914 -0.52789 -0.51587 -0.50409 -0.48007 -0.47102 -0.46725 -0.45588 -0.45235 -0.45113 -0.44326 -0.42244 -0.41858 -0.40947 -0.40217 -0.39695 -0.38516 -0.37611 -0.37185 -0.36505 -0.35281 -0.34636 -0.34168 -0.33062 -0.32751 -0.32531 -0.32511 -0.28410 -0.27188 -0.25603 -0.25184 -0.24584 -0.04006 -0.03209 -0.01352 -0.00204 0.00904 0.01241 0.01801 0.02416 0.02555 0.03252 0.03335 0.03829 0.04178 0.04290 0.04891 0.05449 0.05965 0.06417 0.06587 0.06872 0.07316 0.07445 0.07906 0.08000 0.08934 0.08968 0.09502 0.09880 0.10007 0.10398 0.10580 0.11095 0.11278 0.11941 0.12051 0.12470 0.12782 0.12868 0.13233 0.13744 0.13959 0.14403 0.15035 0.15486 0.15884 0.16542 0.16888 0.17143 0.17332 0.17547 0.17846 0.18635 0.19149 0.19259 0.19822 0.19901 0.20583 0.20838 0.21143 0.21344 0.21985 0.22060 0.22385 0.22490 0.23320 0.23484 0.23769 0.24106 0.24542 0.24960 0.25032 0.25266 0.25597 0.25977 0.26191 0.26535 0.27107 0.27775 0.28230 0.28741 0.29371 0.29418 0.29792 0.30391 0.30987 0.31214 0.31579 0.31961 0.32668 0.32914 0.33226 0.34235 0.35448 0.36292 0.36380 0.36839 0.37423 0.37865 0.39038 0.39761 0.40960 0.41590 0.42231 0.43374 0.44063 0.44574 0.45471 0.46047 0.46875 0.47574 0.48223 0.49176 0.49696 0.50033 0.50887 0.51772 0.52319 0.53297 0.53745 0.54480 0.55463 0.56377 0.57355 0.57937 0.58353 0.58653 0.59188 0.60166 0.60476 0.61401 0.61983 0.63430 0.64155 0.64346 0.65442 0.65846 0.67192 0.67926 0.68404 0.69014 0.69705 0.70138 0.70910 0.70979 0.72330 0.72588 0.73955 0.74138 0.75816 0.75918 0.76764 0.77386 0.78483 0.79678 0.81200 0.83027 0.83570 0.83917 0.84424 0.84827 0.85876 0.85986 0.86530 0.86709 0.86813 0.87941 0.88581 0.89691 0.90130 0.91116 0.92198 0.92280 0.92781 0.93398 0.94340 0.95368 0.95858 0.97017 0.98369 0.98639 0.99344 1.00631 1.02152 1.02487 1.04446 1.05842 1.06643 1.07158 1.08968 1.09437 1.10682 1.11871 1.12771 1.14241 1.14722 1.17697 1.19165 1.20083 1.22038 1.23288 1.24167 1.24651 1.25846 1.26901 1.28535 1.30238 1.31398 1.33584 1.34449 1.34856 1.37543 1.40623 1.43831 1.45870 1.46715 1.47205 1.47551 1.48179 1.50544 1.52107 1.52304 1.53724 1.55563 1.56413 1.57957 1.58237 1.59225 1.60300 1.60833 1.61046 1.61633 1.62225 1.62886 1.64489 1.66111 1.66849 1.68735 1.69200 1.70028 1.70301 1.71488 1.72311 1.74123 1.76279 1.77626 1.78546 1.78572 1.79977 1.81701 1.83956 1.84277 1.86354 1.86480 1.87527 1.89392 1.91099 1.92063 1.93055 1.93880 1.95281 1.95762 1.96990 1.97960 1.99574 2.01564 2.01763 2.05439 2.05727 2.06270 2.08388 2.12740 2.14225 2.15881 2.16464 2.17445 2.18087 2.19104 2.21458 2.23339 2.24570 2.28233 2.29899 2.30451 2.31631 2.33828 2.35321 2.38277 2.41011 2.42768 2.44145 2.44657 2.45203 2.47888 2.50131 2.50689 2.50991 2.52096 2.53898 2.54729 2.55941 2.56536 2.57084 2.57668 2.60275 2.60626 2.62223 2.63597 2.64652 2.66175 2.68868 2.69940 2.72013 2.72559 2.73244 2.73787 2.75386 2.77358 2.77415 2.78103 2.79402 2.81459 2.82526 2.83350 2.85044 2.87797 2.89455 2.89914 2.93011 2.95282 2.97719 2.98952 3.00395 3.02929 3.04422 3.06741 3.09586 3.10130 3.14002 3.15128 3.16978 3.20597 3.22660 3.25685 3.32977 3.34650 3.37837 3.40446 3.44030 3.54856 3.57768 3.62338 3.78039 3.78418 3.79423 3.80400 3.81673 3.83214 3.85675 3.86136 3.96066 4.01899 4.06561 4.10540 4.14323 4.17744 4.33397 4.40591 4.80295 4.82079 5.03644 5.10418 5.11495 5.20199 5.47664 5.64994 7.20424 7.99241 9.77138 9.81779 13.95770 14.02859 14.06214 17.36237 17.38951 17.50905 23.51070 23.81429 23.87682 23.91152 23.92387 23.98029 23.99440 24.01793 24.06362 24.15069 25.84533 25.96510 26.11158 26.25617 26.61714 26.75854 35.55894 49.90298 49.95796 163.32653 189.19294 215.76306 215.81830 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.168994 0.362372 -0.329576 -0.141099 -0.166231 -0.085484 -0.328010 0.320936 -0.731905 -0.571524 -0.908175 0.995274 -0.713245 -0.244115 -0.501463 -0.727891 0.859924 0.166688 0.384905 0.161445 0.180585 0.167663 0.162454 0.158926 0.159824 0.209254 0.197253 0.189428 0.199686 0.208497 0.194608 -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 Cl S P O O N C C C C C C C C C C 0.168994 0.362372 -0.329576 -0.141099 -0.166231 -0.085484 0.056895 0.487624 -0.222211 -0.090320 -0.908175 0.995274 -0.503991 0.342252 -0.292966 -0.533283 0.859924 -0.00000 -1.77051421e-01 1.48762398e+00 -3.87635258e-01 3.19234714e+02 -1.16169235e+01 2.86058936e+02 2.38408932e+01 3.65900131e+01 2.45368591e+02 -12.9369 -9.5569 -0.0017 -0.0014 -0.0012 6.3706 18.4795 45.4851 49.4066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1000 45.3512 49.3726 60.6463 62.6809 76.0436 102.6066 125.6607 135.6671 143.4724 163.1460 173.9287 199.5843 211.7165 239.9498 258.9463 272.9353 296.4048 327.9859 333.3330 364.8822 391.5044 401.0403 411.1566 437.9437 456.9913 467.1795 486.2596 513.2275 568.5948 627.8440 648.2600 681.8216 728.8105 756.9084 780.4188 824.4066 834.4484 880.8041 890.2117 910.7929 945.2739 957.9674 969.9425 1014.2171 1051.5258 1068.1843 1111.0983 1139.7549 1151.7553 1169.2412 1169.9972 1184.6937 1191.0478 1241.9244 1288.5112 1306.1097 1336.4653 1346.5831 1398.6399 1411.9173 1412.1207 1439.1726 1469.1919 1470.5408 1473.6203 1476.3236 1480.1921 1484.2834 1488.9699 1498.1222 1604.9068 1614.7493 3022.2021 3026.3661 3047.3658 3068.9580 3087.8638 3099.0073 3102.9666 3107.3564 3129.6719 3158.2996 3200.6959 3213.5294 3215.6407 3585.5512 6.7481 5.5674 3.8677 5.0876 3.1688 2.4262 4.2926 1.5075 3.8437 5.5833 5.9684 5.9650 2.5853 12.6001 1.0437 2.9230 1.3753 2.9383 3.5902 7.8715 3.3498 4.1147 5.3089 4.4645 3.4416 3.3839 4.0593 6.1681 6.4291 4.2898 6.7539 10.4829 8.1377 3.9020 7.7697 9.9166 2.6337 1.5265 1.4633 8.4515 2.7914 1.2825 1.3361 1.3410 10.7926 3.2706 4.6525 2.5268 1.9443 2.1582 1.3185 1.2609 1.8086 1.3318 3.7598 1.3712 10.7626 1.2881 1.3384 1.2755 1.3331 2.6963 1.2140 1.1305 1.0412 1.0513 1.0429 1.0448 1.0676 1.0648 2.4547 7.8466 6.5197 1.0356 1.0370 1.0296 1.0874 1.1020 1.0989 1.1030 1.1025 1.1083 1.1070 1.0903 1.0957 1.0938 1.0767 0.0006 0.0067 0.0056 0.0110 0.0073 0.0083 0.0266 0.0140 0.0417 0.0677 0.0936 0.1063 0.0607 0.3328 0.0354 0.1155 0.0604 0.1521 0.2275 0.5153 0.2628 0.3716 0.5031 0.4447 0.3889 0.4164 0.5220 0.8593 0.9978 0.8171 1.5686 2.5956 2.2289 1.2211 2.6227 3.5585 1.0546 0.6263 0.6689 3.9461 1.3643 0.6752 0.7224 0.7433 6.5409 2.1307 3.1277 1.8379 1.4881 1.6868 1.0620 1.0169 1.4955 1.1131 3.4167 1.3413 10.8175 1.3555 1.4299 1.4701 1.5658 3.1678 1.4814 1.4378 1.3266 1.3451 1.3392 1.3487 1.3858 1.3908 3.2460 11.9078 10.0158 5.5730 5.5959 5.6334 6.0340 6.1908 6.2179 6.2570 6.2721 6.3959 6.5058 6.5810 6.6665 6.6638 8.1556 2.5356 1.1592 1.4007 9.8168 3.4516 3.2282 1.1877 1.8873 2.7699 1.6398 6.4199 0.3124 72.3990 1.6045 0.3794 12.2482 5.3378 41.4468 26.8942 3.0635 16.6883 35.6201 3.3420 22.4001 21.9232 9.7763 23.1608 5.5464 35.4450 30.2828 73.9923 173.0380 166.1039 12.2392 390.4709 394.5701 53.6613 78.6450 36.7438 255.2672 39.8494 3.0783 1.7134 1.8329 550.7270 220.3594 168.0759 45.4591 199.0991 31.1559 1.4485 1.3021 18.7393 25.8859 358.5167 23.0324 0.6446 53.0746 5.5593 17.0297 7.9504 20.9212 177.5177 0.2137 0.0596 4.5018 15.0874 25.8922 17.3883 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5573;2.9135,.1212,2.3876; Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5574;2.9135,.1212,2.3876; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF33 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dmpa CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 507 A 490 A 490 786 507 81 81 1844.5325422817 31 31 31 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 -0.0400955817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426136 0.000000 5.949629 7.788953 0.000000 4.258437 7.016679 1.954378 0.000000 2.935244 5.912879 3.038077 1.660438 0.000000 4.331388 8.188189 3.035784 1.612097 2.459245 0.000000 4.450345 6.713830 3.040807 1.630860 2.628281 2.575646 0.000000 3.953048 6.637040 4.471974 2.776158 3.237787 3.156086 1.483626 0.000000 4.255711 5.686700 5.348173 3.860630 3.995981 4.571977 2.457593 1.527217 0.000000 5.095765 8.070561 5.260799 3.705489 4.501916 3.596438 2.472527 1.527025 2.539569 0.000000 2.733681 4.534553 3.837396 2.695512 1.379356 3.746971 3.080829 3.480271 3.684940 4.955748 0.000000 1.753187 4.009841 5.183890 3.796857 2.380592 4.513583 3.915695 3.786935 3.742230 5.231188 1.398114 0.000000 4.025129 4.020742 3.791157 3.270409 2.431496 4.660015 3.507371 4.174500 4.076783 5.658680 1.392176 2.408756 0.000000 4.634936 8.857099 3.619172 2.679286 2.982130 1.453525 3.959471 4.503003 5.873318 4.942207 4.348985 5.038963 5.331737 0.000000 2.716701 2.720733 6.216821 4.994274 3.664793 5.853333 4.890682 4.668096 4.174003 6.121454 2.426445 1.390420 2.796123 6.423227 0.000000 4.536354 2.729476 5.100039 4.598176 3.693912 5.963847 4.559412 4.981367 4.467883 6.485292 2.415874 2.783203 1.390972 6.655217 2.427919 0.000000 4.003259 1.762862 6.157879 5.295827 4.150202 6.447574 5.137345 5.176801 4.496367 6.674146 2.771720 2.388776 2.396750 7.100559 1.389868 1.390005 0.000000 2.985775 6.504889 4.685029 2.778927 2.785655 2.856556 2.079021 1.092048 2.145131 2.145093 3.113320 3.182476 4.121169 3.996991 4.214370 4.959553 4.978795 0.000000 5.403686 7.042692 3.064644 2.274649 3.454566 3.313409 1.012501 2.136325 2.757854 2.789305 3.784453 4.704982 3.883908 4.695679 5.536640 4.843651 5.571461 2.977234 0.000000 5.314730 6.088171 5.483590 4.286305 4.700398 5.129720 2.724179 2.166276 1.094760 2.803692 4.393514 4.638939 4.502311 6.513006 4.965791 4.826019 5.033931 3.057935 2.607165 0.000000 3.813795 4.628621 5.212903 3.820313 3.592933 4.761093 2.706632 2.172611 1.092183 3.488612 2.944616 2.939282 3.205095 5.942816 3.195105 3.430959 3.409433 2.477043 3.076664 1.776233 0.000000 4.340060 5.935708 6.361668 4.749971 4.739741 5.227983 3.409378 2.161858 1.093165 2.774471 4.395818 4.129691 4.918396 6.468803 4.425482 5.164542 4.922410 2.496267 3.768043 1.772068 1.774330 0.000000 6.029820 8.421222 5.400769 4.146716 5.153892 4.256934 2.741414 2.166383 2.801088 1.094670 5.537265 5.943233 6.016395 5.662836 6.734840 6.791274 7.103519 3.058115 2.645272 2.620526 3.805411 3.135313 0.000000 5.285585 8.787244 5.050668 3.542469 4.493644 3.012832 2.722636 2.170150 3.487389 1.092445 5.227504 5.601089 6.035555 4.260325 6.657944 7.023260 7.280088 2.477622 3.116044 3.804327 4.320823 3.772149 1.775844 0.000000 5.170431 8.268936 6.287153 4.622198 5.175308 4.387959 3.421516 2.163653 2.780969 1.093411 5.513656 5.525459 6.304506 5.623439 6.310849 7.000160 6.986192 2.494774 3.794283 3.147971 3.775893 2.567556 1.772882 1.774971 0.000000 4.876253 4.877637 3.025017 3.058721 2.677269 4.584098 3.465124 4.465894 4.532133 5.841289 2.142694 3.388381 1.082246 5.252452 3.878339 2.148306 3.381267 4.568805 3.643368 4.776983 3.811184 5.496149 6.072670 6.128861 6.627919 0.000000 3.892679 8.300185 4.084669 2.995417 2.658110 2.093828 4.287197 4.686862 5.916538 5.345032 3.916180 4.422505 5.022337 1.090759 5.794104 6.266289 6.571025 3.985804 5.137110 6.682410 5.833795 6.446607 6.168631 4.802248 5.916052 5.110206 0.000000 5.168639 9.739876 4.524057 3.546810 3.941485 2.038758 4.595547 4.933216 6.385887 5.076204 5.281418 5.831000 6.332359 1.087874 7.220694 7.632459 7.996930 4.403909 5.314979 7.031341 6.594743 6.866422 5.829649 4.234008 5.650410 6.289404 1.787167 0.000000 5.457398 9.248168 3.206834 2.917976 3.382886 2.098566 4.385406 5.201573 6.532279 5.670893 4.736769 5.623429 5.507221 1.091695 6.970851 6.875424 7.490312 4.834105 4.968448 7.067660 6.544058 7.238723 6.257613 4.988640 6.459901 5.232812 1.793256 1.785433 0.000000 2.853875 2.867697 7.226073 5.884526 4.529492 6.578610 5.708721 5.258785 4.681502 6.614344 3.405984 2.150018 3.877567 7.097866 1.081447 3.409919 2.158283 4.715318 6.391912 5.526594 3.791107 4.688931 7.285099 7.179607 6.635139 4.959777 6.400146 7.806900 7.734126 0.000000 5.618272 2.874822 5.466348 5.287598 4.575946 6.758495 5.206545 5.751574 5.144716 7.209084 3.396018 3.865126 2.149171 7.472804 3.407459 1.081925 2.154321 5.866392 5.308234 5.307670 4.144378 5.882064 7.383910 7.778753 7.770451 2.477528 7.150253 8.478710 7.586908 4.303742 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,1.647,2.141;-4.9951,-.4342,-.5115;2.5197,-2.4784,-.6393;2.0088,-.6562,-.1512;.7409,-.57,.9175;3.0762,.1762,.7244;1.6171,.3259,-1.3928;1.2233,1.7524,-1.2864;-.0802,1.9774,-2.0497;2.3523,2.6548,-1.779;-.5907,-.5761,.5575;-1.4165,.4231,1.0813;-1.1367,-1.5418,-.2836;3.4812,-.2571,2.0514;-2.7695,.4714,.7648;-2.4864,-1.5042,-.6178;-3.2843,-.4953,-.0909;1.05,1.951,-.2266;1.7974,-.0235,-2.3258;.0572,1.7515,-3.112;-.8776,1.3419,-1.6582;-.3918,3.0215,-1.9606;2.5658,2.4561,-2.8341;3.2641,2.4854,-1.2016;2.0669,3.7056,-1.6796;-.501,-2.3225,-.6808;2.6379,-.1862,2.7395;4.2735,.4233,2.3559;3.8607,-1.2801,2.0158;-3.3985,1.2513,1.1718;-2.9046,-2.2528,-1.2776; 0.4643615 0.1987413 0.1877540 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= 490 RedAO= T EigKep= 1.69D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 8.70D-07 NBFU= 489 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= 501 499 500 501 501 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01797855206 -2255.01797855 1 2.249199883205e+03 -9.021569501267e+03 2.672848562429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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. PT212.800S 2023-02-26T08:33:59.000 -101.56755 -101.56383 -88.81188 -77.20114 -19.17558 -19.16287 -14.33037 -10.26599 -10.25450 -10.25070 -10.22291 -10.21507 -10.20445 -10.19835 -10.19693 -10.15449 -10.15438 -9.48222 -9.47839 -7.89988 -7.24690 -7.24294 -7.23711 -7.23654 -7.23326 -7.23292 -6.68213 -5.86444 -5.85652 -5.85630 -4.84486 -4.84389 -4.84209 -1.09979 -1.05390 -0.92765 -0.91574 -0.88322 -0.83925 -0.78889 -0.76606 -0.75117 -0.72815 -0.70545 -0.68623 -0.65022 -0.63013 -0.60158 -0.59358 -0.55914 -0.52789 -0.51587 -0.50409 -0.48007 -0.47102 -0.46725 -0.45588 -0.45235 -0.45113 -0.44326 -0.42244 -0.41858 -0.40947 -0.40217 -0.39695 -0.38516 -0.37611 -0.37185 -0.36505 -0.35281 -0.34636 -0.34168 -0.33062 -0.32751 -0.32531 -0.32511 -0.28410 -0.27188 -0.25603 -0.25184 -0.24584 -0.04006 -0.03209 -0.01352 -0.00204 0.00904 0.01241 0.01801 0.02416 0.02555 0.03252 0.03335 0.03829 0.04178 0.04290 0.04891 0.05449 0.05965 0.06417 0.06587 0.06872 0.07316 0.07445 0.07906 0.08000 0.08934 0.08968 0.09502 0.09880 0.10007 0.10398 0.10580 0.11095 0.11278 0.11941 0.12051 0.12470 0.12782 0.12868 0.13233 0.13744 0.13959 0.14403 0.15035 0.15486 0.15884 0.16542 0.16888 0.17143 0.17332 0.17547 0.17846 0.18635 0.19149 0.19259 0.19822 0.19901 0.20583 0.20838 0.21143 0.21344 0.21985 0.22060 0.22385 0.22490 0.23320 0.23484 0.23769 0.24106 0.24542 0.24960 0.25032 0.25266 0.25597 0.25977 0.26191 0.26535 0.27107 0.27775 0.28230 0.28741 0.29371 0.29418 0.29792 0.30391 0.30987 0.31214 0.31579 0.31961 0.32668 0.32914 0.33226 0.34235 0.35448 0.36292 0.36380 0.36839 0.37423 0.37865 0.39038 0.39761 0.40960 0.41590 0.42231 0.43374 0.44063 0.44574 0.45471 0.46047 0.46875 0.47574 0.48223 0.49176 0.49696 0.50033 0.50887 0.51772 0.52319 0.53297 0.53745 0.54480 0.55463 0.56377 0.57355 0.57937 0.58353 0.58653 0.59188 0.60166 0.60476 0.61401 0.61983 0.63430 0.64155 0.64346 0.65442 0.65846 0.67192 0.67926 0.68404 0.69014 0.69705 0.70138 0.70910 0.70979 0.72330 0.72588 0.73955 0.74138 0.75816 0.75918 0.76764 0.77386 0.78483 0.79678 0.81200 0.83027 0.83570 0.83917 0.84424 0.84827 0.85876 0.85986 0.86530 0.86709 0.86813 0.87941 0.88581 0.89691 0.90130 0.91116 0.92198 0.92280 0.92781 0.93398 0.94340 0.95368 0.95858 0.97017 0.98369 0.98639 0.99344 1.00631 1.02152 1.02487 1.04446 1.05842 1.06643 1.07158 1.08968 1.09437 1.10682 1.11871 1.12771 1.14241 1.14722 1.17697 1.19165 1.20083 1.22038 1.23288 1.24167 1.24651 1.25846 1.26901 1.28535 1.30238 1.31398 1.33584 1.34449 1.34856 1.37543 1.40623 1.43831 1.45870 1.46715 1.47205 1.47551 1.48179 1.50544 1.52107 1.52304 1.53724 1.55563 1.56413 1.57957 1.58237 1.59225 1.60300 1.60833 1.61046 1.61633 1.62225 1.62886 1.64489 1.66111 1.66849 1.68735 1.69200 1.70028 1.70301 1.71488 1.72311 1.74123 1.76279 1.77626 1.78546 1.78572 1.79977 1.81701 1.83956 1.84277 1.86354 1.86480 1.87527 1.89392 1.91099 1.92063 1.93055 1.93880 1.95281 1.95762 1.96990 1.97960 1.99574 2.01564 2.01763 2.05439 2.05727 2.06270 2.08388 2.12740 2.14225 2.15881 2.16464 2.17445 2.18087 2.19104 2.21458 2.23339 2.24570 2.28233 2.29899 2.30451 2.31631 2.33828 2.35321 2.38277 2.41011 2.42768 2.44145 2.44657 2.45203 2.47888 2.50131 2.50689 2.50991 2.52096 2.53898 2.54729 2.55941 2.56536 2.57084 2.57668 2.60275 2.60626 2.62223 2.63597 2.64652 2.66175 2.68868 2.69940 2.72013 2.72559 2.73244 2.73787 2.75386 2.77358 2.77415 2.78103 2.79402 2.81459 2.82526 2.83350 2.85044 2.87797 2.89455 2.89914 2.93011 2.95282 2.97719 2.98952 3.00395 3.02929 3.04422 3.06741 3.09586 3.10130 3.14002 3.15128 3.16978 3.20597 3.22660 3.25685 3.32977 3.34650 3.37837 3.40446 3.44030 3.54856 3.57768 3.62338 3.78039 3.78418 3.79423 3.80400 3.81673 3.83214 3.85675 3.86136 3.96066 4.01899 4.06561 4.10540 4.14323 4.17744 4.33397 4.40591 4.80295 4.82079 5.03644 5.10418 5.11495 5.20199 5.47664 5.64994 7.20424 7.99241 9.77138 9.81779 13.95770 14.02859 14.06214 17.36237 17.38951 17.50905 23.51070 23.81429 23.87682 23.91152 23.92387 23.98029 23.99440 24.01793 24.06362 24.15069 25.84533 25.96510 26.11158 26.25617 26.61714 26.75854 35.55894 49.90298 49.95796 163.32653 189.19294 215.76306 215.81830 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.168994 0.362372 -0.329576 -0.141099 -0.166231 -0.085484 -0.328010 0.320936 -0.731905 -0.571524 -0.908175 0.995274 -0.713245 -0.244115 -0.501463 -0.727891 0.859924 0.166688 0.384905 0.161445 0.180585 0.167663 0.162454 0.158926 0.159824 0.209254 0.197253 0.189428 0.199686 0.208497 0.194608 0.00000 -0.4500 3.7812 -0.9853 3.9333 -140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064 -7.7956 -1.9471 9.7427 9.8380 5.4607 -2.6064 34.4372 39.4636 1.8017 -28.0972 34.2245 41.3126 30.3382 7.4361 -1.8629 -18.0719 -5433.1041 -1802.5867 -1324.1238 35.4179 138.6614 92.1282 12.2082 44.9298 2.0201 -1222.3058 -1023.1677 -528.3155 4.5072 34.0557 21.2514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Wavefunction dmpa CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.0179786 RMSD=8.930e-09 Dipole=-0.4362095,1.4084174,-0.4698031 Quadrupole=-1.3924037,-1.6357851,3.0281888,-5.891421,4.7429519,7.3292933 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 0.3557221329 0.5738782225 -2.5941922709 0 4.3646336104 2.0042858548 0.771148418 0 -1.8171748733 -2.5835681527 1.9563166606 0 -1.8700913626 -1.2083437813 0.5686740276 0 -0.5064212239 -1.1449622528 -0.376546717 0 -2.9368881912 -1.4309592844 -0.6192837748 0 -2.1253773816 0.3152699631 1.0912973747 0 -2.233478671 1.5239627763 0.2377623992 0 -1.2904063714 2.6034811872 0.7646832893 0 -3.6832867348 1.9981639747 0.1670817064 0 0.6310364609 -0.4291131336 -0.0661056676 0 1.1564911744 0.4232542516 -1.0418568237 0 1.2755191623 -0.5393754266 1.1629742159 0 -2.8637452912 -2.5786360519 -1.5082285107 0 2.3045313555 1.1685328878 -0.7972525239 0 2.4202275922 0.2049772843 1.4282738208 0 2.9175970385 1.0518414098 0.4446278711 0 -1.909243037 1.2304754684 -0.7628905707 0 -2.376117172 0.4276841778 2.06579721 0 -1.5730205863 2.8918186593 1.7822737735 0 -0.2575269908 2.2486910224 0.7768547053 0 -1.3457376623 3.4922255203 0.1305834989 0 -4.0431426599 2.2728907791 1.1637419388 0 -4.3292131725 1.2126103466 -0.2318186404 0 -3.7625258163 2.8763561605 -0.479484529 0 0.876314134 -1.2072867945 1.9151621523 0 -1.9664012121 -2.5149073439 -2.1250484448 0 -3.7535137919 -2.5269933903 -2.1320187376 0 -2.865806301 -3.5050696096 -0.9307214911 0 2.7000540654 1.8283379931 -1.5573496277 0 2.9134849454 0.1212135799 2.3875668859 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5574;2.9135,.1212,2.3876; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF33 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dmpa CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 507 A 490 A 490 786 507 81 81 1844.5325422817 31 31 31 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 -0.0400955817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426136 0.000000 5.949629 7.788953 0.000000 4.258437 7.016679 1.954378 0.000000 2.935244 5.912879 3.038077 1.660438 0.000000 4.331388 8.188189 3.035784 1.612097 2.459245 0.000000 4.450345 6.713830 3.040807 1.630860 2.628281 2.575646 0.000000 3.953048 6.637040 4.471974 2.776158 3.237787 3.156086 1.483626 0.000000 4.255711 5.686700 5.348173 3.860630 3.995981 4.571977 2.457593 1.527217 0.000000 5.095765 8.070561 5.260799 3.705489 4.501916 3.596438 2.472527 1.527025 2.539569 0.000000 2.733681 4.534553 3.837396 2.695512 1.379356 3.746971 3.080829 3.480271 3.684940 4.955748 0.000000 1.753187 4.009841 5.183890 3.796857 2.380592 4.513583 3.915695 3.786935 3.742230 5.231188 1.398114 0.000000 4.025129 4.020742 3.791157 3.270409 2.431496 4.660015 3.507371 4.174500 4.076783 5.658680 1.392176 2.408756 0.000000 4.634936 8.857099 3.619172 2.679286 2.982130 1.453525 3.959471 4.503003 5.873318 4.942207 4.348985 5.038963 5.331737 0.000000 2.716701 2.720733 6.216821 4.994274 3.664793 5.853333 4.890682 4.668096 4.174003 6.121454 2.426445 1.390420 2.796123 6.423227 0.000000 4.536354 2.729476 5.100039 4.598176 3.693912 5.963847 4.559412 4.981367 4.467883 6.485292 2.415874 2.783203 1.390972 6.655217 2.427919 0.000000 4.003259 1.762862 6.157879 5.295827 4.150202 6.447574 5.137345 5.176801 4.496367 6.674146 2.771720 2.388776 2.396750 7.100559 1.389868 1.390005 0.000000 2.985775 6.504889 4.685029 2.778927 2.785655 2.856556 2.079021 1.092048 2.145131 2.145093 3.113320 3.182476 4.121169 3.996991 4.214370 4.959553 4.978795 0.000000 5.403686 7.042692 3.064644 2.274649 3.454566 3.313409 1.012501 2.136325 2.757854 2.789305 3.784453 4.704982 3.883908 4.695679 5.536640 4.843651 5.571461 2.977234 0.000000 5.314730 6.088171 5.483590 4.286305 4.700398 5.129720 2.724179 2.166276 1.094760 2.803692 4.393514 4.638939 4.502311 6.513006 4.965791 4.826019 5.033931 3.057935 2.607165 0.000000 3.813795 4.628621 5.212903 3.820313 3.592933 4.761093 2.706632 2.172611 1.092183 3.488612 2.944616 2.939282 3.205095 5.942816 3.195105 3.430959 3.409433 2.477043 3.076664 1.776233 0.000000 4.340060 5.935708 6.361668 4.749971 4.739741 5.227983 3.409378 2.161858 1.093165 2.774471 4.395818 4.129691 4.918396 6.468803 4.425482 5.164542 4.922410 2.496267 3.768043 1.772068 1.774330 0.000000 6.029820 8.421222 5.400769 4.146716 5.153892 4.256934 2.741414 2.166383 2.801088 1.094670 5.537265 5.943233 6.016395 5.662836 6.734840 6.791274 7.103519 3.058115 2.645272 2.620526 3.805411 3.135313 0.000000 5.285585 8.787244 5.050668 3.542469 4.493644 3.012832 2.722636 2.170150 3.487389 1.092445 5.227504 5.601089 6.035555 4.260325 6.657944 7.023260 7.280088 2.477622 3.116044 3.804327 4.320823 3.772149 1.775844 0.000000 5.170431 8.268936 6.287153 4.622198 5.175308 4.387959 3.421516 2.163653 2.780969 1.093411 5.513656 5.525459 6.304506 5.623439 6.310849 7.000160 6.986192 2.494774 3.794283 3.147971 3.775893 2.567556 1.772882 1.774971 0.000000 4.876253 4.877637 3.025017 3.058721 2.677269 4.584098 3.465124 4.465894 4.532133 5.841289 2.142694 3.388381 1.082246 5.252452 3.878339 2.148306 3.381267 4.568805 3.643368 4.776983 3.811184 5.496149 6.072670 6.128861 6.627919 0.000000 3.892679 8.300185 4.084669 2.995417 2.658110 2.093828 4.287197 4.686862 5.916538 5.345032 3.916180 4.422505 5.022337 1.090759 5.794104 6.266289 6.571025 3.985804 5.137110 6.682410 5.833795 6.446607 6.168631 4.802248 5.916052 5.110206 0.000000 5.168639 9.739876 4.524057 3.546810 3.941485 2.038758 4.595547 4.933216 6.385887 5.076204 5.281418 5.831000 6.332359 1.087874 7.220694 7.632459 7.996930 4.403909 5.314979 7.031341 6.594743 6.866422 5.829649 4.234008 5.650410 6.289404 1.787167 0.000000 5.457398 9.248168 3.206834 2.917976 3.382886 2.098566 4.385406 5.201573 6.532279 5.670893 4.736769 5.623429 5.507221 1.091695 6.970851 6.875424 7.490312 4.834105 4.968448 7.067660 6.544058 7.238723 6.257613 4.988640 6.459901 5.232812 1.793256 1.785433 0.000000 2.853875 2.867697 7.226073 5.884526 4.529492 6.578610 5.708721 5.258785 4.681502 6.614344 3.405984 2.150018 3.877567 7.097866 1.081447 3.409919 2.158283 4.715318 6.391912 5.526594 3.791107 4.688931 7.285099 7.179607 6.635139 4.959777 6.400146 7.806900 7.734126 0.000000 5.618272 2.874822 5.466348 5.287598 4.575946 6.758495 5.206545 5.751574 5.144716 7.209084 3.396018 3.865126 2.149171 7.472804 3.407459 1.081925 2.154321 5.866392 5.308234 5.307670 4.144378 5.882064 7.383910 7.778753 7.770451 2.477528 7.150253 8.478710 7.586908 4.303742 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,1.647,2.141;-4.9951,-.4342,-.5115;2.5197,-2.4784,-.6393;2.0088,-.6562,-.1512;.7409,-.57,.9175;3.0762,.1762,.7244;1.6171,.3259,-1.3928;1.2233,1.7524,-1.2864;-.0802,1.9774,-2.0497;2.3523,2.6548,-1.779;-.5907,-.5761,.5575;-1.4165,.4231,1.0813;-1.1367,-1.5418,-.2836;3.4812,-.2571,2.0514;-2.7695,.4714,.7648;-2.4864,-1.5042,-.6178;-3.2843,-.4953,-.0909;1.05,1.951,-.2266;1.7974,-.0235,-2.3258;.0572,1.7515,-3.112;-.8776,1.3419,-1.6582;-.3918,3.0215,-1.9606;2.5658,2.4561,-2.8341;3.2641,2.4854,-1.2016;2.0669,3.7056,-1.6796;-.501,-2.3225,-.6808;2.6379,-.1862,2.7395;4.2735,.4233,2.3559;3.8607,-1.2801,2.0158;-3.3985,1.2513,1.1718;-2.9046,-2.2528,-1.2776; 0.4643615 0.1987413 0.1877540 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= 490 RedAO= T EigKep= 1.69D-06 NBF= 490 NBsUse= 489 1.00D-06 EigRej= 8.70D-07 NBFU= 489 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= 501 499 500 501 501 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.01797855207 -2255.01797855215 -0.000000000085 -2255.01797855 2 2.249199883202e+03 -9.021569501358e+03 2.672848562523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324097088 LenY= 11323839532 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 4.8798 254.08 0.0253 0.000 78 83 -0.29117 79 82 -0.11296 80 82 0.44723 81 82 0.44204 -2254.83864891 2 Singlet-A 4.9989 248.02 0.0027 0.000 78 83 0.14424 80 82 -0.41342 81 82 0.54134 3 Singlet-A 5.1709 239.77 0.0040 0.000 80 83 -0.10221 81 83 0.69424 4 Singlet-A 5.2626 235.59 0.0020 0.000 79 82 0.67615 80 82 0.18524 5 Singlet-A 5.4452 227.69 0.0329 0.000 78 82 0.13021 79 83 0.45139 80 83 0.47717 80 84 -0.18576 6 Singlet-A 5.4742 226.49 0.0057 0.000 79 83 0.34934 79 84 -0.15292 80 84 0.51427 81 84 0.25994 7 Singlet-A 5.5333 224.07 0.0927 0.000 78 82 0.29546 79 83 -0.38608 80 83 0.39796 80 84 0.22862 81 84 0.18110 8 Singlet-A 5.7367 216.12 0.0124 0.000 80 84 -0.23127 81 84 0.46210 81 85 -0.41593 81 86 0.12931 9 Singlet-A 5.8418 212.24 0.0413 0.000 80 84 -0.19724 81 84 0.40180 81 85 0.48865 81 87 -0.17089 10 Singlet-A 5.9296 209.09 0.1100 0.000 77 82 0.60996 78 82 0.27204 80 83 -0.11072 PT9492.900S 2023-02-26T08:53:49.000 -101.56755 -101.56383 -88.81188 -77.20114 -19.17558 -19.16287 -14.33037 -10.26599 -10.25450 -10.25070 -10.22291 -10.21507 -10.20445 -10.19835 -10.19693 -10.15449 -10.15438 -9.48222 -9.47839 -7.89988 -7.24690 -7.24294 -7.23711 -7.23654 -7.23326 -7.23292 -6.68213 -5.86444 -5.85652 -5.85630 -4.84486 -4.84389 -4.84209 -1.09979 -1.05390 -0.92765 -0.91574 -0.88322 -0.83925 -0.78889 -0.76606 -0.75117 -0.72815 -0.70545 -0.68623 -0.65022 -0.63013 -0.60158 -0.59358 -0.55914 -0.52789 -0.51587 -0.50409 -0.48007 -0.47102 -0.46725 -0.45588 -0.45235 -0.45113 -0.44326 -0.42244 -0.41858 -0.40947 -0.40217 -0.39695 -0.38516 -0.37611 -0.37185 -0.36505 -0.35281 -0.34636 -0.34168 -0.33062 -0.32751 -0.32531 -0.32511 -0.28410 -0.27188 -0.25603 -0.25184 -0.24584 -0.04006 -0.03209 -0.01352 -0.00204 0.00904 0.01241 0.01801 0.02416 0.02555 0.03252 0.03335 0.03829 0.04178 0.04290 0.04891 0.05449 0.05965 0.06417 0.06587 0.06872 0.07316 0.07445 0.07906 0.08000 0.08934 0.08968 0.09502 0.09880 0.10007 0.10398 0.10580 0.11095 0.11278 0.11941 0.12051 0.12470 0.12782 0.12868 0.13233 0.13744 0.13959 0.14403 0.15035 0.15486 0.15884 0.16542 0.16888 0.17143 0.17332 0.17547 0.17846 0.18635 0.19149 0.19259 0.19822 0.19901 0.20583 0.20838 0.21143 0.21344 0.21985 0.22060 0.22385 0.22490 0.23320 0.23484 0.23769 0.24106 0.24542 0.24960 0.25032 0.25266 0.25597 0.25977 0.26191 0.26535 0.27107 0.27775 0.28230 0.28741 0.29371 0.29418 0.29792 0.30391 0.30987 0.31214 0.31579 0.31961 0.32668 0.32914 0.33226 0.34235 0.35448 0.36292 0.36380 0.36839 0.37423 0.37865 0.39038 0.39761 0.40960 0.41590 0.42231 0.43374 0.44063 0.44574 0.45471 0.46047 0.46875 0.47574 0.48223 0.49176 0.49696 0.50033 0.50887 0.51772 0.52319 0.53297 0.53745 0.54480 0.55463 0.56377 0.57355 0.57937 0.58353 0.58653 0.59188 0.60166 0.60476 0.61401 0.61983 0.63430 0.64155 0.64346 0.65442 0.65846 0.67192 0.67926 0.68404 0.69014 0.69705 0.70138 0.70910 0.70979 0.72330 0.72588 0.73955 0.74138 0.75816 0.75918 0.76764 0.77386 0.78483 0.79678 0.81200 0.83027 0.83570 0.83917 0.84424 0.84827 0.85876 0.85986 0.86530 0.86709 0.86813 0.87941 0.88581 0.89691 0.90130 0.91116 0.92198 0.92280 0.92781 0.93398 0.94340 0.95368 0.95858 0.97017 0.98369 0.98639 0.99344 1.00631 1.02152 1.02487 1.04446 1.05842 1.06643 1.07158 1.08968 1.09437 1.10682 1.11871 1.12771 1.14241 1.14722 1.17697 1.19165 1.20083 1.22038 1.23288 1.24167 1.24651 1.25846 1.26901 1.28535 1.30238 1.31398 1.33584 1.34449 1.34856 1.37543 1.40623 1.43831 1.45870 1.46715 1.47205 1.47551 1.48179 1.50544 1.52107 1.52304 1.53724 1.55563 1.56413 1.57957 1.58237 1.59225 1.60300 1.60833 1.61046 1.61633 1.62225 1.62886 1.64489 1.66111 1.66849 1.68735 1.69200 1.70028 1.70301 1.71488 1.72311 1.74123 1.76279 1.77626 1.78546 1.78572 1.79977 1.81701 1.83956 1.84277 1.86354 1.86480 1.87527 1.89392 1.91099 1.92063 1.93055 1.93880 1.95281 1.95762 1.96990 1.97960 1.99574 2.01564 2.01763 2.05439 2.05727 2.06270 2.08388 2.12740 2.14225 2.15881 2.16464 2.17445 2.18087 2.19104 2.21458 2.23339 2.24570 2.28233 2.29899 2.30451 2.31631 2.33828 2.35321 2.38277 2.41011 2.42768 2.44145 2.44657 2.45203 2.47888 2.50131 2.50689 2.50991 2.52096 2.53898 2.54729 2.55941 2.56536 2.57084 2.57668 2.60275 2.60626 2.62223 2.63597 2.64652 2.66175 2.68868 2.69940 2.72013 2.72559 2.73244 2.73787 2.75386 2.77358 2.77415 2.78103 2.79402 2.81459 2.82526 2.83350 2.85044 2.87797 2.89455 2.89914 2.93011 2.95282 2.97719 2.98952 3.00395 3.02929 3.04422 3.06741 3.09586 3.10130 3.14002 3.15128 3.16978 3.20597 3.22660 3.25685 3.32977 3.34650 3.37837 3.40446 3.44030 3.54856 3.57768 3.62338 3.78039 3.78418 3.79423 3.80400 3.81673 3.83214 3.85675 3.86136 3.96066 4.01899 4.06561 4.10540 4.14323 4.17744 4.33397 4.40591 4.80295 4.82079 5.03644 5.10418 5.11495 5.20199 5.47664 5.64994 7.20424 7.99241 9.77138 9.81779 13.95770 14.02859 14.06214 17.36237 17.38951 17.50905 23.51070 23.81429 23.87682 23.91152 23.92387 23.98029 23.99440 24.01793 24.06362 24.15069 25.84533 25.96510 26.11158 26.25617 26.61714 26.75854 35.55894 49.90298 49.95796 163.32653 189.19294 215.76306 215.81830 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H 0.168994 0.362372 -0.329576 -0.141099 -0.166231 -0.085484 -0.328010 0.320936 -0.731905 -0.571524 -0.908175 0.995274 -0.713245 -0.244115 -0.501463 -0.727891 0.859924 0.166688 0.384905 0.161445 0.180585 0.167663 0.162454 0.158926 0.159824 0.209254 0.197253 0.189428 0.199686 0.208497 0.194608 -0.00000 -0.4500 3.7812 -0.9853 3.9333 -140.4720 -134.6235 -122.9337 9.8380 5.4607 -2.6064 -7.7956 -1.9471 9.7427 9.8380 5.4607 -2.6064 34.4372 39.4636 1.8017 -28.0972 34.2245 41.3126 30.3382 7.4361 -1.8629 -18.0719 -5433.1041 -1802.5867 -1324.1238 35.4179 138.6614 92.1282 12.2082 44.9298 2.0201 -1222.3058 -1023.1677 -528.3155 4.5072 34.0557 21.2514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Electronic spectrum dmpa CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.0179786 RMSD=3.338e-10 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 0.3557221329 0.5738782225 -2.5941922709 0 4.3646336104 2.0042858548 0.771148418 0 -1.8171748733 -2.5835681527 1.9563166606 0 -1.8700913626 -1.2083437813 0.5686740276 0 -0.5064212239 -1.1449622528 -0.376546717 0 -2.9368881912 -1.4309592844 -0.6192837748 0 -2.1253773816 0.3152699631 1.0912973747 0 -2.233478671 1.5239627763 0.2377623992 0 -1.2904063714 2.6034811872 0.7646832893 0 -3.6832867348 1.9981639747 0.1670817064 0 0.6310364609 -0.4291131336 -0.0661056676 0 1.1564911744 0.4232542516 -1.0418568237 0 1.2755191623 -0.5393754266 1.1629742159 0 -2.8637452912 -2.5786360519 -1.5082285107 0 2.3045313555 1.1685328878 -0.7972525239 0 2.4202275922 0.2049772843 1.4282738208 0 2.9175970385 1.0518414098 0.4446278711 0 -1.909243037 1.2304754684 -0.7628905707 0 -2.376117172 0.4276841778 2.06579721 0 -1.5730205863 2.8918186593 1.7822737735 0 -0.2575269908 2.2486910224 0.7768547053 0 -1.3457376623 3.4922255203 0.1305834989 0 -4.0431426599 2.2728907791 1.1637419388 0 -4.3292131725 1.2126103466 -0.2318186404 0 -3.7625258163 2.8763561605 -0.479484529 0 0.876314134 -1.2072867945 1.9151621523 0 -1.9664012121 -2.5149073439 -2.1250484448 0 -3.7535137919 -2.5269933903 -2.1320187376 0 -2.865806301 -3.5050696096 -0.9307214911 0 2.7000540654 1.8283379931 -1.5573496277 0 2.9134849454 0.1212135799 2.3875668859 Gaussian 16 26-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C10H14Cl2NO2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3557,.5739,-2.5942;4.3646,2.0043,.7711;-1.8172,-2.5836,1.9563;-1.8701,-1.2083,.5687;-.5064,-1.145,-.3765;-2.9369,-1.431,-.6193;-2.1254,.3153,1.0913;-2.2335,1.524,.2378;-1.2904,2.6035,.7647;-3.6833,1.9982,.1671;.631,-.4291,-.0661;1.1565,.4233,-1.0419;1.2755,-.5394,1.163;-2.8637,-2.5786,-1.5082;2.3045,1.1685,-.7973;2.4202,.205,1.4283;2.9176,1.0518,.4446;-1.9092,1.2305,-.7629;-2.3761,.4277,2.0658;-1.573,2.8918,1.7823;-.2575,2.2487,.7769;-1.3457,3.4922,.1306;-4.0431,2.2729,1.1637;-4.3292,1.2126,-.2318;-3.7625,2.8764,-.4795;.8763,-1.2073,1.9152;-1.9664,-2.5149,-2.125;-3.7535,-2.527,-2.132;-2.8658,-3.5051,-.9307;2.7001,1.8283,-1.5574;2.9135,.1212,2.3876; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dmpa/gaussian/water/CONF33 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dmpa CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 32 31 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 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 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 3 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 12.9400000 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 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 923 A 821 A 821 1202 923 81 81 1844.5325422817 31 31 31 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 -0.0400955817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.426136 0.000000 5.949629 7.788953 0.000000 4.258437 7.016679 1.954378 0.000000 2.935244 5.912879 3.038077 1.660438 0.000000 4.331388 8.188189 3.035784 1.612097 2.459245 0.000000 4.450345 6.713830 3.040807 1.630860 2.628281 2.575646 0.000000 3.953048 6.637040 4.471974 2.776158 3.237787 3.156086 1.483626 0.000000 4.255711 5.686700 5.348173 3.860630 3.995981 4.571977 2.457593 1.527217 0.000000 5.095765 8.070561 5.260799 3.705489 4.501916 3.596438 2.472527 1.527025 2.539569 0.000000 2.733681 4.534553 3.837396 2.695512 1.379356 3.746971 3.080829 3.480271 3.684940 4.955748 0.000000 1.753187 4.009841 5.183890 3.796857 2.380592 4.513583 3.915695 3.786935 3.742230 5.231188 1.398114 0.000000 4.025129 4.020742 3.791157 3.270409 2.431496 4.660015 3.507371 4.174500 4.076783 5.658680 1.392176 2.408756 0.000000 4.634936 8.857099 3.619172 2.679286 2.982130 1.453525 3.959471 4.503003 5.873318 4.942207 4.348985 5.038963 5.331737 0.000000 2.716701 2.720733 6.216821 4.994274 3.664793 5.853333 4.890682 4.668096 4.174003 6.121454 2.426445 1.390420 2.796123 6.423227 0.000000 4.536354 2.729476 5.100039 4.598176 3.693912 5.963847 4.559412 4.981367 4.467883 6.485292 2.415874 2.783203 1.390972 6.655217 2.427919 0.000000 4.003259 1.762862 6.157879 5.295827 4.150202 6.447574 5.137345 5.176801 4.496367 6.674146 2.771720 2.388776 2.396750 7.100559 1.389868 1.390005 0.000000 2.985775 6.504889 4.685029 2.778927 2.785655 2.856556 2.079021 1.092048 2.145131 2.145093 3.113320 3.182476 4.121169 3.996991 4.214370 4.959553 4.978795 0.000000 5.403686 7.042692 3.064644 2.274649 3.454566 3.313409 1.012501 2.136325 2.757854 2.789305 3.784453 4.704982 3.883908 4.695679 5.536640 4.843651 5.571461 2.977234 0.000000 5.314730 6.088171 5.483590 4.286305 4.700398 5.129720 2.724179 2.166276 1.094760 2.803692 4.393514 4.638939 4.502311 6.513006 4.965791 4.826019 5.033931 3.057935 2.607165 0.000000 3.813795 4.628621 5.212903 3.820313 3.592933 4.761093 2.706632 2.172611 1.092183 3.488612 2.944616 2.939282 3.205095 5.942816 3.195105 3.430959 3.409433 2.477043 3.076664 1.776233 0.000000 4.340060 5.935708 6.361668 4.749971 4.739741 5.227983 3.409378 2.161858 1.093165 2.774471 4.395818 4.129691 4.918396 6.468803 4.425482 5.164542 4.922410 2.496267 3.768043 1.772068 1.774330 0.000000 6.029820 8.421222 5.400769 4.146716 5.153892 4.256934 2.741414 2.166383 2.801088 1.094670 5.537265 5.943233 6.016395 5.662836 6.734840 6.791274 7.103519 3.058115 2.645272 2.620526 3.805411 3.135313 0.000000 5.285585 8.787244 5.050668 3.542469 4.493644 3.012832 2.722636 2.170150 3.487389 1.092445 5.227504 5.601089 6.035555 4.260325 6.657944 7.023260 7.280088 2.477622 3.116044 3.804327 4.320823 3.772149 1.775844 0.000000 5.170431 8.268936 6.287153 4.622198 5.175308 4.387959 3.421516 2.163653 2.780969 1.093411 5.513656 5.525459 6.304506 5.623439 6.310849 7.000160 6.986192 2.494774 3.794283 3.147971 3.775893 2.567556 1.772882 1.774971 0.000000 4.876253 4.877637 3.025017 3.058721 2.677269 4.584098 3.465124 4.465894 4.532133 5.841289 2.142694 3.388381 1.082246 5.252452 3.878339 2.148306 3.381267 4.568805 3.643368 4.776983 3.811184 5.496149 6.072670 6.128861 6.627919 0.000000 3.892679 8.300185 4.084669 2.995417 2.658110 2.093828 4.287197 4.686862 5.916538 5.345032 3.916180 4.422505 5.022337 1.090759 5.794104 6.266289 6.571025 3.985804 5.137110 6.682410 5.833795 6.446607 6.168631 4.802248 5.916052 5.110206 0.000000 5.168639 9.739876 4.524057 3.546810 3.941485 2.038758 4.595547 4.933216 6.385887 5.076204 5.281418 5.831000 6.332359 1.087874 7.220694 7.632459 7.996930 4.403909 5.314979 7.031341 6.594743 6.866422 5.829649 4.234008 5.650410 6.289404 1.787167 0.000000 5.457398 9.248168 3.206834 2.917976 3.382886 2.098566 4.385406 5.201573 6.532279 5.670893 4.736769 5.623429 5.507221 1.091695 6.970851 6.875424 7.490312 4.834105 4.968448 7.067660 6.544058 7.238723 6.257613 4.988640 6.459901 5.232812 1.793256 1.785433 0.000000 2.853875 2.867697 7.226073 5.884526 4.529492 6.578610 5.708721 5.258785 4.681502 6.614344 3.405984 2.150018 3.877567 7.097866 1.081447 3.409919 2.158283 4.715318 6.391912 5.526594 3.791107 4.688931 7.285099 7.179607 6.635139 4.959777 6.400146 7.806900 7.734126 0.000000 5.618272 2.874822 5.466348 5.287598 4.575946 6.758495 5.206545 5.751574 5.144716 7.209084 3.396018 3.865126 2.149171 7.472804 3.407459 1.081925 2.154321 5.866392 5.308234 5.307670 4.144378 5.882064 7.383910 7.778753 7.770451 2.477528 7.150253 8.478710 7.586908 4.303742 0.000000 C10H14Cl2NO2PS 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 0 300.05726099999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;2;7;5;6;4;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0S0P0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,1.647,2.141;-4.9951,-.4342,-.5115;2.5197,-2.4784,-.6393;2.0088,-.6562,-.1512;.7409,-.57,.9175;3.0762,.1762,.7244;1.6171,.3259,-1.3928;1.2233,1.7524,-1.2864;-.0802,1.9774,-2.0497;2.3523,2.6548,-1.779;-.5907,-.5761,.5575;-1.4165,.4231,1.0813;-1.1367,-1.5418,-.2836;3.4812,-.2571,2.0514;-2.7695,.4714,.7648;-2.4864,-1.5042,-.6178;-3.2843,-.4953,-.0909;1.05,1.951,-.2266;1.7974,-.0235,-2.3258;.0572,1.7515,-3.112;-.8776,1.3419,-1.6582;-.3918,3.0215,-1.9606;2.5658,2.4561,-2.8341;3.2641,2.4854,-1.2016;2.0669,3.7056,-1.6796;-.501,-2.3225,-.6808;2.6379,-.1862,2.7395;4.2735,.4233,2.3559;3.8607,-1.2801,2.0158;-3.3985,1.2513,1.1718;-2.9046,-2.2528,-1.2776; 0.4643615 0.1987413 0.1877540 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= 821 RedAO= T EigKep= 1.12D-06 NBF= 821 NBsUse= 819 1.00D-06 EigRej= 9.88D-07 NBFU= 819 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= 908 908 908 908 908 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -2255.02205365393 -2255.10255431219 -0.080500658268 -2255.10080983806 0.001744474132 -2255.10451276629 -0.003702928234 -2255.10454507276 -0.000032306461 -2255.10454939506 -0.000004322302 -2255.10455014299 -0.000000747933 -2255.10455018086 -0.000000037871 -2255.10455018797 -0.000000007110 -2255.10455018854 -0.000000000565 -2255.10455018827 0.000000000263 -2255.10455018822 0.000000000055 -2255.10455019 12 2.248913981256e+03 -9.021963794405e+03 2.673442185880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322901108 LenY= 11322048256 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. PT8219.500S 2023-02-26T09:10:59.000 -101.56529 -101.56153 -88.80879 -77.18621 -19.17334 -19.16069 -14.32720 -10.26284 -10.25151 -10.24798 -10.22033 -10.21301 -10.20195 -10.19601 -10.19426 -10.15315 -10.15296 -9.48008 -9.47621 -7.89627 -7.24401 -7.24004 -7.23535 -7.23480 -7.23147 -7.23113 -6.66357 -5.85983 -5.85354 -5.85334 -4.82678 -4.82558 -4.82382 -1.09250 -1.04786 -0.92272 -0.91201 -0.87959 -0.83616 -0.78430 -0.76334 -0.74766 -0.72321 -0.70060 -0.68564 -0.64635 -0.62631 -0.59946 -0.59014 -0.55460 -0.52372 -0.51260 -0.50113 -0.47795 -0.46888 -0.46529 -0.45431 -0.45059 -0.44865 -0.44173 -0.41988 -0.41756 -0.40709 -0.40009 -0.39489 -0.38486 -0.37442 -0.37081 -0.36303 -0.35237 -0.34455 -0.34056 -0.32948 -0.32618 -0.32408 -0.32392 -0.28296 -0.27081 -0.25494 -0.25054 -0.24492 -0.04035 -0.03215 -0.01442 -0.00229 0.00834 0.01171 0.01742 0.02281 0.02512 0.03141 0.03210 0.03595 0.04042 0.04171 0.04638 0.05262 0.05799 0.06264 0.06450 0.06685 0.07150 0.07323 0.07714 0.07823 0.08741 0.08757 0.09292 0.09595 0.09773 0.10117 0.10309 0.10694 0.10936 0.11701 0.11761 0.12278 0.12438 0.12499 0.12905 0.13364 0.13490 0.14033 0.14628 0.14943 0.15338 0.15964 0.16249 0.16582 0.16798 0.17019 0.17304 0.18037 0.18117 0.18573 0.19059 0.19280 0.19901 0.20042 0.20434 0.20757 0.20865 0.21251 0.21363 0.21683 0.22155 0.22585 0.22631 0.23228 0.23660 0.23909 0.23998 0.24372 0.24469 0.24799 0.24956 0.25418 0.26079 0.26629 0.26840 0.27025 0.27373 0.27598 0.27984 0.28135 0.28551 0.28739 0.29495 0.30037 0.30164 0.30471 0.30874 0.31253 0.31773 0.31859 0.32724 0.33030 0.33402 0.33576 0.34171 0.34809 0.35100 0.35350 0.35568 0.36799 0.37024 0.37419 0.38016 0.38148 0.38288 0.38793 0.39488 0.39864 0.40324 0.40852 0.41024 0.41079 0.41650 0.42440 0.42604 0.43003 0.43520 0.43938 0.44324 0.44621 0.45181 0.45988 0.46406 0.46914 0.47274 0.47750 0.48299 0.48588 0.49185 0.49474 0.49778 0.50732 0.51140 0.51202 0.52668 0.53275 0.53509 0.54290 0.54647 0.54929 0.55497 0.55686 0.56516 0.56766 0.56963 0.57318 0.57800 0.58413 0.58478 0.58699 0.59786 0.59941 0.60693 0.60942 0.61504 0.61788 0.62025 0.62628 0.63169 0.63395 0.64167 0.65043 0.65528 0.66027 0.66516 0.67160 0.67721 0.68056 0.68405 0.69112 0.69767 0.70404 0.71593 0.71741 0.72531 0.72645 0.73071 0.74530 0.75019 0.75587 0.75877 0.76373 0.76647 0.77885 0.78264 0.78651 0.79395 0.80669 0.80782 0.81590 0.81785 0.82630 0.82768 0.83895 0.84458 0.84942 0.85819 0.87133 0.87543 0.87907 0.88772 0.89718 0.90078 0.90895 0.91877 0.92585 0.93291 0.93967 0.94741 0.95461 0.95847 0.97965 0.98721 0.98836 0.99673 1.00127 1.00798 1.01052 1.02350 1.02790 1.03605 1.04397 1.05158 1.05343 1.06021 1.07037 1.07359 1.08173 1.09074 1.09432 1.10150 1.10671 1.10747 1.11227 1.11579 1.12040 1.12764 1.13107 1.13277 1.13839 1.14847 1.15382 1.15610 1.15959 1.16105 1.17091 1.17214 1.17647 1.18272 1.18939 1.19355 1.19665 1.20159 1.20411 1.20791 1.20978 1.22077 1.22798 1.23003 1.23505 1.24494 1.24795 1.25620 1.25972 1.26392 1.27148 1.27582 1.28423 1.28916 1.29388 1.30969 1.31118 1.31548 1.32715 1.33254 1.33592 1.34115 1.34960 1.35628 1.35971 1.36561 1.36919 1.37105 1.37899 1.38034 1.39316 1.39953 1.40475 1.40779 1.41708 1.42150 1.42752 1.43549 1.44062 1.44744 1.45035 1.45227 1.46646 1.47130 1.48086 1.48550 1.49634 1.50681 1.51440 1.52567 1.52968 1.53959 1.55216 1.55401 1.56558 1.57013 1.58668 1.58943 1.60576 1.61085 1.62659 1.63704 1.64465 1.65067 1.65842 1.67347 1.67904 1.68475 1.69591 1.69992 1.70851 1.70892 1.73008 1.73730 1.75322 1.76126 1.77326 1.77750 1.78538 1.80586 1.82609 1.83936 1.84852 1.85515 1.86856 1.87507 1.88773 1.90551 1.91021 1.92124 1.92585 1.94590 1.95152 1.95381 1.97341 1.98552 1.99336 2.00046 2.01366 2.01953 2.02325 2.03199 2.04613 2.05544 2.05905 2.06872 2.07914 2.08496 2.09240 2.09582 2.10931 2.11311 2.12171 2.13061 2.13501 2.14609 2.14976 2.16081 2.16963 2.18539 2.19391 2.20298 2.22189 2.22736 2.23411 2.23933 2.25210 2.25554 2.26719 2.27027 2.29344 2.30301 2.32056 2.33325 2.33764 2.35573 2.35873 2.39008 2.39427 2.39653 2.41198 2.41890 2.42371 2.44420 2.44901 2.46162 2.48063 2.49767 2.50768 2.52597 2.54716 2.57597 2.58730 2.61360 2.62931 2.65617 2.67025 2.68871 2.70495 2.72557 2.73806 2.76038 2.77899 2.79649 2.80023 2.80336 2.81153 2.81584 2.81616 2.82247 2.83214 2.84068 2.85231 2.86481 2.88033 2.88973 2.90125 2.90586 2.91572 2.93045 2.93727 2.94540 2.94949 2.96003 2.96677 2.97471 2.98059 3.01205 3.01931 3.02229 3.04459 3.06167 3.07112 3.08430 3.10331 3.10801 3.12291 3.13910 3.14301 3.16039 3.17393 3.18395 3.20789 3.20947 3.21344 3.24233 3.24538 3.24939 3.25488 3.27187 3.28198 3.29318 3.30992 3.31513 3.32432 3.34115 3.35533 3.36065 3.36467 3.37345 3.39760 3.40606 3.41751 3.43539 3.44423 3.46020 3.46801 3.48470 3.50537 3.52942 3.53242 3.55842 3.56273 3.57979 3.58431 3.60454 3.61196 3.61340 3.62598 3.63165 3.64496 3.65658 3.66427 3.67519 3.68303 3.70937 3.71991 3.72432 3.73785 3.76971 3.78012 3.80017 3.80533 3.82788 3.83833 3.86135 3.87714 3.88678 3.89191 3.92939 3.94199 3.94897 3.96910 4.00797 4.02387 4.06503 4.08472 4.10350 4.11039 4.12655 4.16598 4.18501 4.19568 4.21448 4.23673 4.23923 4.25488 4.27131 4.27483 4.27781 4.28363 4.29690 4.30194 4.30781 4.31497 4.32516 4.34130 4.35965 4.36281 4.37226 4.38796 4.39816 4.40618 4.43233 4.45062 4.45248 4.45733 4.47463 4.48044 4.50008 4.51215 4.51749 4.52454 4.53913 4.54536 4.56637 4.57654 4.58345 4.59433 4.60955 4.64378 4.66246 4.68625 4.69846 4.71072 4.71413 4.72893 4.75153 4.75638 4.79305 4.79591 4.81562 4.85249 4.86963 4.89945 4.90817 4.93483 4.99643 5.00077 5.04369 5.06795 5.10203 5.10902 5.15177 5.16447 5.18196 5.20314 5.21334 5.22589 5.23178 5.24988 5.26518 5.27207 5.29933 5.30016 5.34035 5.35437 5.41578 5.44490 5.46361 5.47805 5.50234 5.51453 5.55268 5.60041 5.62271 5.64139 5.64673 5.71784 5.73347 5.76309 5.78205 5.79988 5.80724 5.82931 5.83330 5.83773 5.85763 5.86608 5.87307 5.90399 5.92864 5.93191 6.06120 6.13843 6.22379 6.29042 6.37243 6.42710 6.60786 6.73987 7.09489 7.12768 7.13288 7.16749 7.18023 7.20305 7.25076 7.27462 7.28028 7.28102 7.28888 7.30405 7.31261 7.33732 7.34824 7.36179 7.41805 7.42636 7.43276 7.49362 7.52329 7.55667 7.59731 7.61008 7.64792 7.69332 7.77415 7.83952 7.85221 7.88121 7.91415 7.92699 7.92815 7.93638 7.94699 7.97095 7.99271 8.09415 8.11963 8.14319 8.14461 8.17034 8.19647 8.24668 8.27382 8.33612 8.39757 8.41223 8.44882 8.54903 8.56976 9.35452 10.02409 10.10012 10.36901 10.50584 10.67256 10.95296 11.13059 14.28861 14.34922 14.39033 14.41525 14.44261 14.44837 14.49823 14.56847 14.59262 14.72125 14.77117 14.90026 15.04155 17.50807 17.54669 17.85818 23.92929 24.26787 24.27279 24.42022 24.53327 24.92687 24.94140 25.34433 25.39214 25.77952 26.04379 26.26771 26.87880 27.21104 28.09445 28.47042 35.92887 50.14337 50.24771 164.32887 189.37588 216.03419 216.12139 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 Cl Cl S P O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.680252 -0.349440 -0.889261 1.148885 -0.681897 -0.450030 -0.776189 0.448392 -0.761716 -0.334256 -0.110423 1.335024 0.060232 -0.112784 -0.986667 -0.716565 1.301372 0.162031 0.268020 0.170024 0.224209 0.170802 0.171957 0.155659 0.162392 0.188861 0.192737 0.165662 0.178432 0.172432 0.172356 -0.00000 -0.2955 3.8259 -0.8426 3.9287 -139.8877 -134.2989 -122.4068 10.1178 5.3545 -2.8097 -7.6899 -2.1011 9.7910 10.1178 5.3545 -2.8097 39.2793 38.9652 2.1243 -27.6967 34.8153 41.2196 29.7320 7.0780 -1.3142 -17.6686 -5420.0757 -1805.3346 -1322.3509 37.9270 132.7017 92.2047 11.1082 42.2630 1.8450 -1219.2521 -1022.7579 -528.5236 4.1744 34.1829 21.2297 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-26T00:00:00.000 0 Single Point dmpa CONF33water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2255.1045502 RMSD=5.521e-09 Dipole=-0.4853255,1.3697101,-0.5267623 Quadrupole=-1.153224,-1.7311112,2.8843352,-6.0318233,4.7304552,7.4681015 PG=C01 [X(C10H14Cl2N1O2P1S1)] 0 0.3557221329 0.5738782225 -2.5941922709 0 4.3646336104 2.0042858548 0.771148418 0 -1.8171748733 -2.5835681527 1.9563166606 0 -1.8700913626 -1.2083437813 0.5686740276 0 -0.5064212239 -1.1449622528 -0.376546717 0 -2.9368881912 -1.4309592844 -0.6192837748 0 -2.1253773816 0.3152699631 1.0912973747 0 -2.233478671 1.5239627763 0.2377623992 0 -1.2904063714 2.6034811872 0.7646832893 0 -3.6832867348 1.9981639747 0.1670817064 0 0.6310364609 -0.4291131336 -0.0661056676 0 1.1564911744 0.4232542516 -1.0418568237 0 1.2755191623 -0.5393754266 1.1629742159 0 -2.8637452912 -2.5786360519 -1.5082285107 0 2.3045313555 1.1685328878 -0.7972525239 0 2.4202275922 0.2049772843 1.4282738208 0 2.9175970385 1.0518414098 0.4446278711 0 -1.909243037 1.2304754684 -0.7628905707 0 -2.376117172 0.4276841778 2.06579721 0 -1.5730205863 2.8918186593 1.7822737735 0 -0.2575269908 2.2486910224 0.7768547053 0 -1.3457376623 3.4922255203 0.1305834989 0 -4.0431426599 2.2728907791 1.1637419388 0 -4.3292131725 1.2126103466 -0.2318186404 0 -3.7625258163 2.8763561605 -0.479484529 0 0.876314134 -1.2072867945 1.9151621523 0 -1.9664012121 -2.5149073439 -2.1250484448 0 -3.7535137919 -2.5269933903 -2.1320187376 0 -2.865806301 -3.5050696096 -0.9307214911 0 2.7000540654 1.8283379931 -1.5573496277 0 2.9134849454 0.1212135799 2.3875668859