Gaussian 16 GINC-BELVIS7 VALENTIN Optimization Thiamethoxam/ CONF22 water EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 75 75 472 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H10ClN5O3S)] C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.63529999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9248,-1.4374,-1.5324;-2.1546,.4,-.0286;1.8582,3.2602,.2938;2.0568,-2.7786,.1333;1.2368,-1.3285,-1.2195;.9196,1.2541,1.0417;2.5787,1.2144,-.543;2.0788,-.7054,.7328;-2.0928,-2.1417,.2355;1.7912,-1.6162,-.1528;.7219,2.6909,.8616;1.8407,.58,.355;-.0586,.5537,1.868;2.2232,2.5842,-.8766;-1.0127,-.2757,1.0769;3.6462,.5815,-1.2929;-1.1415,-1.6263,1.07;-2.6835,-1.1925,-.3938;-.17,2.8672,.248;.5745,3.1471,1.8397;-.5863,1.3118,2.4476;.4469,-.0884,2.5876;3.0965,3.0779,-1.2946;1.4149,2.5951,-1.6158;3.2992,.2263,-2.2623;4.0691,-.2487,-.7345;4.4367,1.3109,-1.4526;-.5502,-2.2962,1.6777; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5096996/Gau-13675.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5096996/" chk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF22/o #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 Thiamethoxam/ CONF22 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7021 1.727 1.7174 1.392 1.4001 1.2262 1.2361 1.4615 1.332 1.4595 1.3242 1.454 1.4499 1.3026 1.3608 1.3664 1.2829 1.0968 1.0893 1.4913 1.0904 1.0889 1.0868 1.0954 1.3568 1.0892 1.0862 1.0874 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.6803 110.8716 121.8335 116.8006 120.8323 118.0744 123.5025 118.1998 115.6657 109.9412 121.2782 117.1554 121.5305 109.9962 111.7123 107.7838 109.69 108.6217 108.9622 119.5145 117.1182 122.9053 113.2834 106.9585 110.2413 111.0395 108.6423 106.459 109.0765 108.1557 111.5255 108.6512 110.1651 109.2001 123.0238 108.8708 128.1024 111.6012 110.7556 108.5656 109.416 108.6317 107.7652 116.4038 119.3831 124.2124 120.0203 123.8775 116.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 179.1547 -0.258 -179.6533 0.4131 52.9705 -69.0908 171.2372 -63.3738 178.6228 58.5307 177.7566 -20.4291 102.8247 -138.1777 167.888 -68.8582 50.1394 -1.7901 170.6395 169.5619 -18.0086 105.3192 -17.3529 -132.7033 -66.4523 170.8756 55.5252 -8.536 179.4927 176.9999 5.0286 40.4346 158.1259 -82.289 -144.8025 -27.1112 92.474 94.93 -27.2381 -145.3693 -79.5276 158.3043 40.1731 176.4732 -5.6816 116.203 -71.6456 0.2132 179.9028 179.6402 -0.4291 -65.2495 114.0443 55.1314 -125.5748 171.8843 -8.8219 0.0864 -179.5867 -179.2879 1.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 472 A 759 490 1701.5140028298 28 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= 472 RedAO= T EigKep= 4.17D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00505 0.00928 0.01057 0.01348 0.01445 0.01552 0.01837 0.02350 0.02421 0.02504 0.02578 0.02652 0.02944 0.03306 0.05032 0.05921 0.06011 0.06527 0.06844 0.07572 0.07655 0.07789 0.07881 0.08042 0.10312 0.11193 0.11555 0.11777 0.12138 0.13387 0.15626 0.15985 0.16109 0.16275 0.18986 0.21209 0.22167 0.23112 0.23621 0.24471 0.24709 0.24827 0.25090 0.25140 0.26836 0.29768 0.31713 0.32548 0.33747 0.34141 0.34363 0.34441 0.34803 0.34849 0.34918 0.34945 0.35131 0.35195 0.35258 0.35316 0.35859 0.36251 0.37103 0.37795 0.38275 0.42089 0.44860 0.47919 0.49007 0.51045 0.52640 0.61964 0.65495 0.66391 0.71308 0.81404 0.90157 -2.75032686e-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 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 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 3.27425 3.31074 3.29396 2.66001 2.67290 2.36836 2.37894 2.79228 2.53197 2.79317 2.51770 2.77521 2.76677 2.48599 2.60901 2.60948 2.43894 2.07029 2.05776 2.83152 2.06100 2.05971 2.05368 2.06896 2.57193 2.06270 2.05595 2.05918 2.04204 1.53804 1.93284 2.11785 2.03948 2.11686 2.05749 2.15424 2.06343 2.01351 1.91885 2.10530 2.04564 2.13153 1.92051 1.94108 1.87254 1.91035 1.89551 1.92307 2.09841 2.03942 2.13730 1.98502 1.85644 1.91499 1.93808 1.89129 1.87506 1.90067 1.88169 1.93362 1.89835 1.91990 1.92871 2.15465 1.90408 2.22431 1.92883 1.92259 1.89177 1.91114 1.91250 1.89662 2.03512 2.08261 2.16541 2.10124 2.15335 2.02859 3.11953 -0.00528 -3.13273 0.01100 0.92789 -1.19196 2.98704 -1.10881 3.11745 1.00498 3.09990 -0.35393 1.78415 -2.39883 2.92970 -1.21540 0.88480 -0.03898 2.96984 2.95428 -0.32008 1.93788 -0.20090 -2.22392 -1.06176 3.08265 1.05962 -0.14252 3.13951 3.13755 0.13639 0.70460 2.75097 -1.41757 -2.56812 -0.52175 1.59290 1.61667 -0.49747 -2.57047 -1.38601 2.78304 0.71004 3.07491 -0.10702 2.05263 -1.22494 0.00864 -3.12320 3.13077 -0.01302 -1.11642 2.00520 0.97678 -2.18479 3.03226 -0.12932 -0.00059 3.13073 -3.12455 0.00678 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00005 0.00005 0.00002 -0.00006 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00005 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00002 -0.00010 0.00004 -0.00009 -0.00012 -0.00009 -0.00010 -0.00012 -0.00013 0.00001 0.00020 0.00022 0.00021 -0.00011 -0.00009 -0.00010 -0.00012 -0.00016 0.00019 0.00015 0.00003 0.00003 0.00001 -0.00028 -0.00028 -0.00029 -0.00009 -0.00006 0.00002 0.00006 0.00020 0.00021 0.00026 0.00009 0.00010 0.00015 -0.00013 -0.00015 -0.00016 -0.00001 -0.00003 -0.00004 -0.00015 -0.00014 -0.00006 -0.00010 0.00004 -0.00003 0.00009 -0.00005 -0.00028 -0.00031 -0.00030 -0.00033 -0.00028 -0.00031 -0.00001 0.00006 0.00002 0.00009 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00023 -0.00014 0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00009 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00010 0.00010 0.00008 0.00012 0.00012 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00007 -0.00009 -0.00007 -0.00012 -0.00013 -0.00012 0.00009 0.00000 0.00009 0.00010 -0.00014 -0.00006 -0.00020 0.00018 -0.00002 -0.00014 -0.00005 -0.00017 -0.00005 -0.00016 0.00004 -0.00005 0.00014 0.00005 0.00002 0.00003 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00009 0.00007 0.00005 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00005 -0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00008 0.00006 0.00002 -0.00009 0.00003 0.00014 -0.00010 -0.00009 -0.00009 -0.00005 -0.00009 -0.00012 -0.00011 -0.00008 0.00020 0.00022 0.00018 -0.00009 -0.00007 -0.00011 -0.00014 -0.00017 0.00016 0.00013 0.00009 0.00013 0.00011 -0.00020 -0.00016 -0.00018 -0.00007 -0.00004 0.00000 0.00003 0.00018 0.00020 0.00022 0.00012 0.00014 0.00015 -0.00021 -0.00023 -0.00023 -0.00013 -0.00016 -0.00015 -0.00006 -0.00014 0.00003 0.00000 -0.00011 -0.00009 -0.00011 0.00013 -0.00030 -0.00045 -0.00035 -0.00050 -0.00032 -0.00047 0.00003 0.00001 0.00016 0.00014 3.27426 3.31077 3.29395 2.66001 2.67293 2.36835 2.37893 2.79227 2.53192 2.79321 2.51769 2.77520 2.76679 2.48590 2.60908 2.60953 2.43887 2.07029 2.05777 2.83153 2.06099 2.05970 2.05367 2.06896 2.57193 2.06270 2.05594 2.05918 2.04204 1.53804 1.93281 2.11784 2.03945 2.11693 2.05744 2.15426 2.06344 2.01352 1.91886 2.10530 2.04565 2.13152 1.92053 1.94109 1.87254 1.91034 1.89553 1.92304 2.09844 2.03944 2.13724 1.98500 1.85642 1.91502 1.93807 1.89130 1.87508 1.90063 1.88172 1.93360 1.89838 1.91992 1.92870 2.15470 1.90408 2.22426 1.92882 1.92258 1.89176 1.91117 1.91249 1.89662 2.03511 2.08259 2.16545 2.10116 2.15341 2.02862 3.11944 -0.00524 -3.13259 0.01090 0.92780 -1.19205 2.98699 -1.10891 3.11733 1.00487 3.09982 -0.35373 1.78437 -2.39865 2.92961 -1.21548 0.88468 -0.03912 2.96967 2.95445 -0.31995 1.93797 -0.20077 -2.22381 -1.06196 3.08249 1.05945 -0.14259 3.13947 3.13755 0.13642 0.70478 2.75117 -1.41735 -2.56800 -0.52161 1.59305 1.61646 -0.49771 -2.57070 -1.38614 2.78288 0.70988 3.07485 -0.10716 2.05266 -1.22493 0.00853 -3.12328 3.13066 -0.01289 -1.11672 2.00475 0.97643 -2.18529 3.03193 -0.12979 -0.00056 3.13074 -3.12438 0.00692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001108 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.355064e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4144 1.2533 1.2589 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3806 1.3809 1.2906 1.0955 1.0889 1.4984 1.0906 1.09 1.0868 1.0948 1.361 1.0915 1.088 1.0897 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1235 110.7433 121.3437 116.8533 121.2871 117.8853 123.4289 118.2256 115.3654 109.942 120.625 117.2066 122.1277 110.0369 111.2156 107.2886 109.4552 108.6049 110.184 120.2299 116.8501 122.4581 113.7332 106.3664 109.7211 111.0437 108.3629 107.4328 108.9006 107.8132 110.788 108.7677 110.0022 110.5071 123.4524 109.096 127.4436 110.514 110.1561 108.3904 109.5001 109.5779 108.6683 116.604 119.3248 124.0686 120.3924 123.3776 116.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 178.736 -0.3023 -179.4922 0.6301 53.164 -68.2942 171.1448 -63.5304 178.6165 57.5812 177.6114 -20.2788 102.2243 -137.4431 167.8595 -69.6374 50.6951 -2.2332 170.1594 169.268 -18.3394 111.0325 -11.5107 -127.4213 -60.8341 176.6226 60.712 -8.166 179.8807 179.7681 7.8148 40.3704 157.6187 -81.2208 -147.1423 -29.894 91.2666 92.6281 -28.5032 -147.2773 -79.4125 159.4562 40.6821 176.1792 -6.132 117.6073 -70.1837 0.495 -178.946 179.3802 -0.7461 -63.9659 114.8894 55.9653 -125.1794 173.7355 -7.4093 -0.034 179.3776 -179.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0336697283 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9248,-1.4374,-1.5323;-2.1546,.4,-.0286;1.8582,3.2602,.2938;2.0568,-2.7786,.1333;1.2368,-1.3285,-1.2195;.9196,1.2541,1.0417;2.5787,1.2144,-.543;2.0788,-.7054,.7328;-2.0928,-2.1417,.2355;1.7911,-1.6162,-.1528;.7219,2.6909,.8616;1.8407,.58,.355;-.0586,.5537,1.868;2.2232,2.5842,-.8766;-1.0127,-.2757,1.0769;3.6462,.5815,-1.2929;-1.1415,-1.6263,1.07;-2.6835,-1.1925,-.3938;-.17,2.8672,.248;.5745,3.1471,1.8397;-.5863,1.3118,2.4476;.4469,-.0884,2.5876;3.0965,3.0779,-1.2946;1.4149,2.5951,-1.6158;3.2992,.2263,-2.2623;4.0691,-.2487,-.7345;4.4367,1.3109,-1.4527;-.5502,-2.2962,1.6777; 0.000000 2.961661 0.000000 7.671148 4.938326 0.000000 6.352411 5.278741 6.044194 0.000000 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5.635271 6.674608 5.366463 5.553828 5.901634 5.001531 3.544758 3.997876 1.779869 0.000000 8.725600 6.750026 3.729535 4.984367 4.103981 4.358397 2.082706 3.818360 7.555569 4.128696 4.643325 3.271259 5.700172 2.641303 6.223532 1.089671 6.804064 7.563513 5.176548 5.456709 6.424108 5.933817 2.259264 3.297570 1.782120 1.769174 0.000000 4.777812 3.599303 6.265925 3.133487 3.723369 3.914452 5.254283 3.198674 2.129824 3.133066 5.263686 3.997774 2.892371 6.252495 2.160506 5.933016 1.080603 3.188919 5.473648 5.581043 3.683470 2.568004 7.217629 6.329793 6.100425 5.594799 6.943267 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3215,-.2508,-1.2787;1.756,-1.4096,-.1964;-3.2746,-2.0097,-.2394;-.266,3.2233,.7062;-.2316,1.7968,-.9451;-1.4544,-.957,.8417;-2.7395,.2323,-.6754;-1.3972,1.3583,.9327;2.8943,.7051,.7652;-.6295,2.1359,.2001;-2.0383,-2.2383,.3937;-1.8422,.2097,.3092;-.3008,-1.0348,1.7626;-3.1399,-1.0497,-1.2694;.9915,-.5887,1.1494;-3.2162,1.4657,-1.3041;1.7449,.4893,1.4994;3.0101,-.2,-.1476;-1.3363,-2.7441,-.2782;-2.2324,-2.8565,1.2689;-.2402,-2.0726,2.0923;-.492,-.4228,2.644;-4.112,-.9285,-1.7401;-2.395,-1.3706,-2.0048;-2.6156,1.7034,-2.184;-3.1662,2.2907,-.5966;-4.2552,1.3218,-1.5992;1.4901,1.1727,2.2968; 0.5694649 0.2475106 0.2123050 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 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= 472 RedAO= T EigKep= 4.52D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 -2.77073615e+00 -4.93792984e+00 -1.30392469e-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 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011872241 -0.003437757 -0.010908240 -0.002845549 0.016073217 -0.003993368 0.005282319 0.011952821 0.003604780 0.006959168 -0.033283594 0.006563894 -0.013143451 0.005645600 -0.026975843 -0.001329566 0.000443038 0.003761587 0.003505041 -0.001306059 -0.002869396 0.006308616 0.001086321 0.015316393 -0.000698231 -0.013773302 0.000912299 0.003035635 0.012168628 0.006486639 -0.010649823 0.003305940 0.005312214 -0.000097997 0.005547463 -0.000241995 -0.004034749 -0.002081495 0.008106127 0.003509670 0.002444815 -0.013075693 0.003598336 0.000239074 0.005336055 0.006849889 -0.002894617 -0.003531337 0.007164749 -0.003739178 0.007761454 -0.000957687 0.001529546 -0.001359886 0.000334962 0.000100483 -0.001357058 0.000796410 0.000471159 0.000350710 -0.000470557 0.000541459 -0.000333785 0.000840109 -0.000738356 -0.000295084 0.000387811 0.000701742 0.000828623 -0.001550164 -0.000020223 0.001020095 -0.002185923 -0.000973214 -0.001243697 -0.000828958 -0.001784406 0.001086506 0.001206023 0.001611706 -0.000174363 0.000886157 0.000169189 -0.000087627 0.033283594 0.007154475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87655644965 -1668.87655739701 -0.000000947359 -1668.87655740133 -0.000000004315 -1668.87655741114 -0.000000009808 -1668.87655741257 -0.000000001435 -1668.87655741260 -0.000000000033 -1668.87655741258 0.000000000023 -1668.87655741255 0.000000000029 -1668.87655741 8 1.664141762116e+03 -7.315899355835e+03 2.291976080880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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) PT51304S 2023-05-19T15:31:16.000 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.587936 0.206433 -0.160184 -0.193841 -0.235728 0.023622 -0.118828 -0.118467 0.025548 -0.052598 -0.112601 -0.189512 -0.829495 -0.092111 0.890565 -0.239730 -0.917362 -0.631999 0.214639 0.222588 0.243177 0.244003 0.213520 0.220024 0.214187 0.198134 0.189424 0.198656 -0.00000 -101.58409 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38400 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27633 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22925 -1.10557 -1.03982 -1.02552 -1.00187 -0.96394 -0.94441 -0.88531 -0.83626 -0.78000 -0.76671 -0.74620 -0.72424 -0.69522 -0.64819 -0.60674 -0.58530 -0.57628 -0.56940 -0.55777 -0.54009 -0.53115 -0.52205 -0.51475 -0.50591 -0.48746 -0.47594 -0.46802 -0.45806 -0.45174 -0.44155 -0.43361 -0.41876 -0.40490 -0.39782 -0.38686 -0.37539 -0.35991 -0.34512 -0.34070 -0.32426 -0.31550 -0.31375 -0.31008 -0.30530 -0.28495 -0.27843 -0.26820 -0.25703 -0.06251 -0.05508 -0.02439 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02529 0.03430 0.03788 0.04361 0.04842 0.05102 0.05775 0.06375 0.06724 0.06931 0.07470 0.07612 0.07955 0.09068 0.09365 0.09740 0.10045 0.10660 0.11061 0.11698 0.11945 0.12579 0.12815 0.13084 0.13409 0.13916 0.14318 0.14577 0.14938 0.15240 0.15485 0.15870 0.16711 0.16943 0.17292 0.17408 0.17588 0.18102 0.18287 0.19035 0.19452 0.19783 0.20147 0.20589 0.21036 0.21397 0.21551 0.22172 0.22400 0.22638 0.23081 0.23549 0.23756 0.24240 0.24334 0.25065 0.25442 0.25774 0.26156 0.26362 0.26944 0.27384 0.27946 0.28265 0.28414 0.29355 0.29654 0.29661 0.30011 0.30088 0.30932 0.31503 0.31609 0.32147 0.32314 0.33012 0.33590 0.34478 0.34635 0.35150 0.35893 0.36231 0.36548 0.36669 0.38151 0.38366 0.38528 0.38720 0.39534 0.40042 0.40512 0.41420 0.42285 0.42865 0.43832 0.45470 0.46446 0.46704 0.47804 0.48352 0.48825 0.50155 0.50838 0.51222 0.51887 0.53488 0.54548 0.55895 0.56444 0.56860 0.58420 0.59491 0.60530 0.62220 0.62781 0.64279 0.65047 0.66158 0.66950 0.67532 0.68339 0.68468 0.69162 0.69589 0.69884 0.71105 0.71783 0.72704 0.72974 0.73459 0.74697 0.75226 0.76453 0.77256 0.78410 0.79062 0.80326 0.81302 0.83532 0.83737 0.84256 0.84902 0.85256 0.85847 0.87203 0.87648 0.87750 0.88937 0.90733 0.91749 0.92194 0.92761 0.93428 0.95230 0.95609 0.96469 0.97121 0.97714 0.99050 1.00307 1.00667 1.01725 1.03928 1.04081 1.05169 1.07494 1.09737 1.11342 1.12429 1.14326 1.14964 1.15994 1.16982 1.17262 1.18572 1.20656 1.21747 1.22572 1.23723 1.24619 1.25137 1.26078 1.26957 1.29164 1.29977 1.31661 1.33528 1.34615 1.35947 1.37920 1.39760 1.42576 1.42612 1.43937 1.45384 1.46716 1.48933 1.49287 1.51226 1.52187 1.53816 1.54462 1.56049 1.56859 1.57819 1.59054 1.60543 1.61958 1.62765 1.63559 1.65145 1.66512 1.67097 1.68327 1.68970 1.71651 1.72887 1.72957 1.73853 1.74737 1.75342 1.76271 1.77771 1.78939 1.79646 1.80827 1.82901 1.83381 1.85033 1.85753 1.86724 1.88294 1.89517 1.91557 1.92604 1.94490 1.94665 1.95691 1.96527 1.99917 2.02310 2.02633 2.06103 2.07542 2.09033 2.11431 2.12858 2.15811 2.17015 2.18107 2.19396 2.21134 2.22562 2.23770 2.25209 2.27320 2.29766 2.30849 2.33101 2.38629 2.39077 2.40965 2.42955 2.43806 2.43938 2.44440 2.46261 2.47086 2.49222 2.50125 2.51447 2.54415 2.55390 2.56544 2.57059 2.57740 2.59784 2.61531 2.63687 2.65463 2.67468 2.69571 2.71206 2.71925 2.74751 2.76776 2.77925 2.80740 2.82151 2.82577 2.83665 2.84490 2.85118 2.87151 2.87604 2.89502 2.90530 2.91067 2.93485 2.95396 2.95798 2.97134 2.98749 3.00984 3.01793 3.05202 3.06282 3.07039 3.10143 3.14878 3.17050 3.18490 3.21486 3.26167 3.27312 3.29201 3.29926 3.33187 3.40429 3.49384 3.50776 3.55306 3.56986 3.62633 3.64247 3.66972 3.69435 3.72656 3.74333 3.77504 3.79035 3.80525 3.82902 3.85486 3.87611 3.89152 3.94739 3.97873 4.01009 4.03697 4.04313 4.07166 4.11338 4.27038 4.40202 4.45662 4.54175 4.80949 4.81425 4.86387 4.92956 5.05247 5.07678 5.09260 5.13250 5.13933 5.15180 5.21537 5.37271 5.67149 5.84513 6.19503 7.99554 9.76194 17.30191 17.45679 17.50764 23.67443 23.71843 23.78263 23.84363 23.85205 23.90716 23.94902 24.12051 25.82242 25.94496 26.53240 35.36181 35.46834 35.58184 35.61412 35.65433 49.89139 49.91777 49.98796 189.17247 215.75273 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.593987 0.180609 -0.172788 -0.207018 -0.239200 0.002826 -0.111251 -0.123327 0.033335 -0.046510 -0.123507 -0.143132 -0.729139 -0.091335 0.882045 -0.245252 -1.000512 -0.644008 0.223971 0.224658 0.242234 0.241908 0.216931 0.223302 0.216160 0.198938 0.191410 0.204665 -0.00000 -3.27991295e+00 -4.88477857e+00 -3.89666830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3367 -12.4159 -0.9904 14.9878 -114.0249 -134.6030 -109.0944 -5.2573 10.6863 -7.7375 5.2158 -15.3622 10.1464 -5.2573 10.6863 -7.7375 -103.0108 -100.0642 -4.0517 -17.1447 9.3643 -60.8431 -22.5509 -20.3153 -9.5752 12.3001 -4292.4932 -1809.0350 -778.7198 -156.0707 86.0334 8.7094 -82.6125 19.1280 -10.1335 -1021.2042 -783.5503 -401.3216 -28.8443 5.0798 29.7648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8765574 4.107E-9 1.248E-5 3.0923626,-10.60229,7.5099274,6.5236426,-8.4955014,-2.9619209 C01 [X(C8H10Cl1N5O3S1)] 0.4179943 5.8235218 0.8261993 0.000002032 -0.000004277 0.000001747 -0.000006731 -0.000004124 -0.000004618 -0.000003685 0.000006158 0.000000865 0.000000531 0.000014087 0.000005287 0.000003133 -0.000003736 0.000012389 0.000008531 -0.000007757 -0.000012641 0.000000414 -0.000007461 -0.000002958 -0.000008392 -0.000043237 -0.000029111 -0.000011938 0.000009869 -0.000020897 0.000024065 0.000017145 0.000028638 0.000005841 -0.000006835 -0.000005952 -0.000015353 0.000042649 0.000001362 0.000000024 -0.000006948 0.000010146 0.000000162 -0.000004577 -0.000005656 -0.000010453 0.000009671 0.000000986 0.000000394 -0.000002053 -0.000003098 0.000025419 0.000000378 0.000020007 0.000014658 -0.000037491 0.000031390 -0.000009830 0.000000316 -0.000004071 -0.000008439 0.000006920 -0.000005281 0.000000507 0.000004441 -0.000005760 -0.000000426 0.000006454 0.000003210 -0.000007363 0.000002026 -0.000011477 -0.000005141 0.000000027 -0.000007627 -0.000001068 -0.000000047 -0.000000682 0.000003791 0.000005693 0.000001596 -0.000001418 0.000003986 -0.000003945 0.000000734 -0.000001278 0.000006152 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.794,-1.692,-1.6385;-2.1194,.3199,-.1403;1.9498,3.296,.3624;1.9512,-2.8051,.0373;1.1809,-1.271,-1.3104;.913,1.2904,1.0643;2.588,1.2247,-.535;2.0131,-.7187,.7093;-2.04,-2.2279,.3017;1.7174,-1.6011,-.2204;.7758,2.7544,.9191;1.8175,.6014,.3554;-.1085,.6017,1.8809;2.2882,2.6299,-.8386;-1.0217,-.2809,1.0858;3.6008,.5426,-1.3429;-1.1343,-1.6353,1.1592;-2.6075,-1.3283,-.4294;-.098,2.9792,.2977;.6554,3.1919,1.909;-.6691,1.3834,2.3951;.3785,-.0061,2.6434;3.1827,3.0998,-1.2387;1.4676,2.6902,-1.5609;3.1795,.2299,-2.3001;3.9806,-.3275,-.8116;4.4256,1.2335,-1.5153;-.5583,-2.255,1.8314; Gaussian 16 GINC-BELVIS7 VALENTIN Optimization Thiamethoxam/ CONF22 water EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.794,-1.692,-1.6385;-2.1194,.3199,-.1403;1.9498,3.296,.3624;1.9512,-2.8051,.0373;1.1809,-1.271,-1.3104;.913,1.2904,1.0643;2.588,1.2247,-.535;2.0131,-.7187,.7093;-2.04,-2.2279,.3017;1.7174,-1.6011,-.2204;.7758,2.7544,.9191;1.8175,.6014,.3554;-.1085,.6017,1.8809;2.2882,2.6299,-.8386;-1.0217,-.2809,1.0858;3.6008,.5426,-1.3429;-1.1343,-1.6353,1.1592;-2.6075,-1.3283,-.4294;-.098,2.9792,.2977;.6554,3.1919,1.909;-.6691,1.3834,2.3951;.3785,-.0061,2.6434;3.1827,3.0998,-1.2387;1.4676,2.6902,-1.5609;3.1795,.2299,-2.3001;3.9806,-.3275,-.8116;4.4256,1.2335,-1.5153;-.5583,-2.255,1.8314; Optimization Thiamethoxam/ CONF22 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF22/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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4144 1.2533 1.2589 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3806 1.3809 1.2906 1.0955 1.0889 1.4984 1.0906 1.09 1.0868 1.0948 1.361 1.0915 1.088 1.0897 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1235 110.7433 121.3437 116.8533 121.2871 117.8853 123.4289 118.2256 115.3654 109.942 120.625 117.2066 122.1277 110.0369 111.2156 107.2886 109.4552 108.6049 110.184 120.2299 116.8501 122.4581 113.7332 106.3664 109.7211 111.0437 108.3629 107.4328 108.9006 107.8132 110.788 108.7677 110.0022 110.5071 123.4524 109.096 127.4436 110.514 110.1561 108.3904 109.5001 109.5779 108.6683 116.604 119.3248 124.0686 120.3924 123.3776 116.2299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 178.736 -0.3023 -179.4922 0.6301 53.164 -68.2942 171.1448 -63.5304 178.6165 57.5812 177.6114 -20.2788 102.2243 -137.4431 167.8595 -69.6374 50.6951 -2.2332 170.1594 169.268 -18.3394 111.0325 -11.5107 -127.4213 -60.8341 176.6226 60.712 -8.166 179.8807 179.7681 7.8148 40.3704 157.6187 -81.2208 -147.1423 -29.894 91.2666 92.6281 -28.5032 -147.2773 -79.4125 159.4562 40.6821 176.1792 -6.132 117.6073 -70.1837 0.495 -178.946 179.3802 -0.7461 -63.9659 114.8894 55.9653 -125.1794 173.7355 -7.4093 -0.034 179.3776 -179.0233 0.3883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00176 0.00331 0.00416 0.00479 0.00708 0.01177 0.01220 0.01605 0.02162 0.02362 0.03633 0.03811 0.04363 0.04955 0.05211 0.05523 0.05983 0.06048 0.06070 0.06270 0.06309 0.07365 0.08193 0.08423 0.09051 0.10049 0.11068 0.11414 0.11517 0.12700 0.12935 0.13744 0.14614 0.16563 0.17172 0.17432 0.18253 0.19807 0.20153 0.20432 0.21176 0.21458 0.21573 0.23120 0.23195 0.26288 0.26568 0.26920 0.27658 0.28609 0.29475 0.30212 0.32333 0.32661 0.33031 0.33119 0.33368 0.34057 0.34229 0.34423 0.34652 0.34790 0.35154 0.35775 0.36149 0.36891 0.40599 0.41834 0.43414 0.43789 0.48294 0.49281 0.53404 0.56413 0.60498 0.61764 0.68203 Angle between quadratic step and forces= 79.26 degrees. 1 2 0.00044553 0.00000013 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.27425 3.31074 3.29396 2.66001 2.67290 2.36836 2.37894 2.79228 2.53197 2.79317 2.51770 2.77521 2.76677 2.48599 2.60901 2.60948 2.43894 2.07029 2.05776 2.83152 2.06100 2.05971 2.05368 2.06896 2.57193 2.06270 2.05595 2.05918 2.04204 1.53804 1.93284 2.11785 2.03948 2.11686 2.05749 2.15424 2.06343 2.01351 1.91885 2.10530 2.04564 2.13153 1.92051 1.94108 1.87254 1.91035 1.89551 1.92307 2.09841 2.03942 2.13730 1.98502 1.85644 1.91499 1.93808 1.89129 1.87506 1.90067 1.88169 1.93362 1.89835 1.91990 1.92871 2.15465 1.90408 2.22431 1.92883 1.92259 1.89177 1.91114 1.91250 1.89662 2.03512 2.08261 2.16541 2.10124 2.15335 2.02859 3.11953 -0.00528 -3.13273 0.01100 0.92789 -1.19196 2.98704 -1.10881 3.11745 1.00498 3.09990 -0.35393 1.78415 -2.39883 2.92970 -1.21540 0.88480 -0.03898 2.96984 2.95428 -0.32008 1.93788 -0.20090 -2.22392 -1.06176 3.08265 1.05962 -0.14252 3.13951 3.13755 0.13639 0.70460 2.75097 -1.41757 -2.56812 -0.52175 1.59290 1.61667 -0.49747 -2.57047 -1.38601 2.78304 0.71004 3.07491 -0.10702 2.05263 -1.22494 0.00864 -3.12320 3.13077 -0.01302 -1.11642 2.00520 0.97678 -2.18479 3.03226 -0.12932 -0.00059 3.13073 -3.12455 0.00678 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 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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 0.00001 0.00002 -0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00011 0.00003 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00007 -0.00007 0.00000 0.00011 0.00008 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 -0.00010 0.00008 0.00003 -0.00011 0.00002 0.00003 -0.00005 -0.00013 -0.00013 -0.00009 -0.00014 -0.00018 -0.00014 -0.00009 0.00034 0.00038 0.00032 0.00004 0.00008 0.00002 -0.00031 -0.00032 -0.00001 -0.00002 0.00018 0.00024 0.00024 -0.00012 -0.00005 -0.00005 0.00003 0.00003 -0.00035 -0.00035 0.00019 0.00023 0.00023 0.00054 0.00059 0.00058 -0.00046 -0.00051 -0.00047 -0.00083 -0.00087 -0.00084 -0.00018 -0.00026 0.00035 0.00034 -0.00004 -0.00010 -0.00002 0.00006 -0.00048 -0.00064 -0.00057 -0.00073 -0.00053 -0.00069 0.00000 0.00007 0.00014 0.00021 0.00002 0.00001 0.00002 -0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00011 0.00003 0.00006 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00007 -0.00007 0.00000 0.00011 0.00008 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 -0.00010 0.00008 0.00003 -0.00011 0.00002 0.00003 -0.00005 -0.00013 -0.00013 -0.00009 -0.00014 -0.00018 -0.00014 -0.00009 0.00034 0.00038 0.00032 0.00004 0.00008 0.00002 -0.00031 -0.00032 -0.00001 -0.00002 0.00018 0.00024 0.00024 -0.00012 -0.00005 -0.00005 0.00003 0.00003 -0.00035 -0.00035 0.00019 0.00023 0.00023 0.00054 0.00059 0.00058 -0.00046 -0.00051 -0.00047 -0.00083 -0.00087 -0.00084 -0.00018 -0.00026 0.00035 0.00034 -0.00004 -0.00010 -0.00002 0.00006 -0.00048 -0.00064 -0.00057 -0.00073 -0.00053 -0.00069 0.00000 0.00007 0.00014 0.00021 3.27427 3.31076 3.29398 2.66000 2.67294 2.36835 2.37894 2.79228 2.53193 2.79322 2.51771 2.77520 2.76678 2.48588 2.60905 2.60954 2.43887 2.07030 2.05778 2.83152 2.06099 2.05970 2.05367 2.06897 2.57194 2.06270 2.05596 2.05918 2.04204 1.53803 1.93280 2.11785 2.03944 2.11693 2.05742 2.15424 2.06354 2.01359 1.91885 2.10529 2.04565 2.13154 1.92053 1.94111 1.87254 1.91033 1.89553 1.92302 2.09844 2.03942 2.13727 1.98500 1.85639 1.91502 1.93807 1.89133 1.87507 1.90064 1.88173 1.93358 1.89839 1.91994 1.92867 2.15467 1.90410 2.22428 1.92886 1.92258 1.89175 1.91116 1.91249 1.89661 2.03510 2.08257 2.16547 2.10114 2.15342 2.02862 3.11942 -0.00525 -3.13270 0.01095 0.92776 -1.19209 2.98695 -1.10895 3.11726 1.00484 3.09981 -0.35359 1.78453 -2.39852 2.92974 -1.21532 0.88481 -0.03929 2.96952 2.95428 -0.32010 1.93806 -0.20066 -2.22368 -1.06187 3.08259 1.05957 -0.14250 3.13954 3.13719 0.13605 0.70479 2.75120 -1.41734 -2.56758 -0.52116 1.59348 1.61620 -0.49798 -2.57095 -1.38684 2.78216 0.70920 3.07473 -0.10729 2.05298 -1.22459 0.00860 -3.12330 3.13075 -0.01297 -1.11690 2.00456 0.97621 -2.18552 3.03172 -0.13001 -0.00059 3.13080 -3.12440 0.00698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001626 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911888e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4144 1.2533 1.2589 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3806 1.3809 1.2906 1.0955 1.0889 1.4984 1.0906 1.09 1.0868 1.0948 1.361 1.0915 1.088 1.0897 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1235 110.7433 121.3437 116.8533 121.2871 117.8853 123.4289 118.2256 115.3654 109.942 120.625 117.2066 122.1277 110.0369 111.2156 107.2886 109.4552 108.6049 110.184 120.2299 116.8501 122.4581 113.7332 106.3664 109.7211 111.0437 108.3629 107.4328 108.9006 107.8132 110.788 108.7677 110.0022 110.5071 123.4524 109.096 127.4436 110.514 110.1561 108.3904 109.5001 109.5779 108.6683 116.604 119.3248 124.0686 120.3924 123.3776 116.2299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 178.736 -0.3023 -179.4922 0.6301 53.164 -68.2942 171.1448 -63.5304 178.6165 57.5812 177.6114 -20.2788 102.2243 -137.4431 167.8595 -69.6374 50.6951 -2.2332 170.1594 169.268 -18.3394 111.0325 -11.5107 -127.4213 -60.8341 176.6226 60.712 -8.166 179.8807 179.7681 7.8148 40.3704 157.6187 -81.2208 -147.1423 -29.894 91.2666 92.6281 -28.5032 -147.2773 -79.4125 159.4562 40.6821 176.1792 -6.132 117.6073 -70.1837 0.495 -178.946 179.3802 -0.7461 -63.9659 114.8894 55.9653 -125.1794 173.7355 -7.4093 -0.034 179.3776 -179.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9321556394 28 28 28 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 -0.0338916156 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.016020 0.000000 7.866055 5.066408 0.000000 6.087280 5.134901 6.109794 0.000000 5.003503 3.846069 4.924116 2.182417 0.000000 6.193253 3.404268 2.364311 4.348071 3.503072 0.000000 7.103192 4.809858 2.345867 4.119794 2.968108 2.316849 0.000000 6.339011 4.344959 4.030108 2.192926 2.253183 2.317838 2.378144 0.000000 2.669899 2.587022 6.814318 4.041371 3.726742 4.656183 5.834290 4.344168 0.000000 5.691694 4.291626 4.937144 1.253283 1.258880 3.264690 2.973582 1.315527 3.844939 0.000000 6.869903 3.928359 1.407614 5.750458 4.619396 1.477611 2.781857 3.692851 5.756141 4.599542 0.000000 6.381650 3.978053 2.697808 3.424013 2.585781 1.339862 1.332311 1.380630 4.784190 2.278790 2.457280 0.000000 5.588436 2.865081 3.715037 4.387300 3.918453 1.478082 3.673756 2.760006 3.772422 3.549979 2.518163 2.457017 0.000000 7.504128 5.025037 1.414437 5.515493 4.082392 2.703050 1.468580 3.699287 6.605417 4.313891 2.322144 2.400416 4.153753 0.000000 4.135096 1.751970 4.706070 4.038474 3.401987 2.492513 4.233691 3.089277 2.332901 3.309374 3.531572 3.061582 1.498377 4.809531 0.000000 7.730717 5.849512 3.635278 3.979148 3.024242 3.684823 1.464110 2.885001 6.496059 3.066387 4.241395 2.463312 4.914871 2.516776 5.286245 0.000000 3.860685 2.545956 5.870564 3.485333 3.404657 3.572099 4.990541 3.308909 1.380879 3.168086 4.793262 3.789748 2.564603 5.822058 1.361008 5.781422 0.000000 1.732656 1.743087 6.540646 4.814590 3.889915 4.634982 5.789869 4.797780 1.290632 4.338539 5.471219 4.890908 3.912497 6.308952 2.430587 6.548105 2.188210 0.000000 6.263330 3.368984 2.073094 6.142058 4.720723 2.112323 3.314514 4.277850 5.557398 4.954078 1.095550 3.053853 2.856394 2.665833 3.478865 4.723235 4.807195 5.037951 0.000000 7.498974 4.488656 2.019447 6.414599 5.527946 2.096605 3.684885 4.309898 6.262784 5.351207 1.088921 3.236466 2.700619 3.245177 3.943434 5.125358 5.202561 6.045425 1.791427 0.000000 5.957574 3.108481 3.827284 5.474360 4.919181 2.069465 4.383996 3.801914 4.393459 4.630683 2.479081 3.309802 1.090634 4.555856 2.146676 5.736836 3.294812 4.369011 2.696618 2.293750 0.000000 6.211854 3.754339 4.309913 4.135200 4.228003 2.111867 4.061919 2.630658 4.033478 3.540924 3.278905 2.770307 1.089951 4.766510 2.112375 5.155090 2.673107 4.484037 3.826369 3.292889 1.757764 0.000000 8.473260 6.086648 2.030309 6.165464 4.807950 3.705286 2.089195 4.443325 7.617977 5.028175 3.250931 3.262922 5.177314 1.086760 5.874481 2.593225 6.841579 7.334163 3.624596 4.037787 5.566547 5.707923 0.000000 6.847897 4.528009 2.073296 5.743385 3.979448 3.026305 2.110779 4.131777 6.321341 4.502719 2.575467 2.856143 4.323386 1.094848 4.693473 3.034820 5.733928 5.833935 2.447133 3.598798 4.682122 5.111906 1.792594 0.000000 7.263747 5.722948 4.242968 4.022876 2.688272 4.192994 2.110725 3.364081 6.328795 3.132977 4.744994 3.007524 5.332088 2.948042 5.419967 1.091536 5.835667 6.278335 5.004919 5.732538 6.179593 5.686816 3.059949 3.087169 0.000000 7.936626 6.170890 4.316521 3.313262 2.996165 3.942887 2.103575 2.517359 6.410782 2.663363 4.771182 2.627486 4.983396 3.407543 5.350253 1.087959 5.635271 6.674608 5.366463 5.553828 5.901634 5.001531 3.544758 3.997876 1.779869 0.000000 8.725600 6.750026 3.729535 4.984367 4.103981 4.358397 2.082706 3.818360 7.555569 4.128696 4.643325 3.271259 5.700172 2.641303 6.223532 1.089671 6.804064 7.563513 5.176548 5.456709 6.424108 5.933817 2.259264 3.297570 1.782120 1.769174 0.000000 4.777812 3.599303 6.265925 3.133487 3.723369 3.914452 5.254283 3.198674 2.129824 3.133066 5.263686 3.997774 2.892371 6.252495 2.160506 5.933016 1.080603 3.188919 5.473648 5.581043 3.683470 2.568004 7.217629 6.329793 6.100425 5.594799 6.943267 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3215,-.2508,-1.2787;1.756,-1.4096,-.1964;-3.2746,-2.0097,-.2394;-.266,3.2233,.7062;-.2316,1.7968,-.9451;-1.4544,-.957,.8417;-2.7395,.2323,-.6754;-1.3972,1.3583,.9327;2.8943,.7051,.7652;-.6295,2.1359,.2001;-2.0383,-2.2383,.3937;-1.8422,.2097,.3092;-.3008,-1.0348,1.7626;-3.1399,-1.0497,-1.2694;.9915,-.5887,1.1494;-3.2162,1.4657,-1.3041;1.7449,.4893,1.4994;3.0101,-.2,-.1476;-1.3363,-2.7441,-.2782;-2.2324,-2.8565,1.2689;-.2402,-2.0726,2.0923;-.492,-.4228,2.644;-4.112,-.9285,-1.7401;-2.395,-1.3706,-2.0048;-2.6156,1.7034,-2.184;-3.1662,2.2907,-.5966;-4.2552,1.3218,-1.5992;1.4901,1.1727,2.2968; 0.5694649 0.2475106 0.2123050 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= 472 RedAO= T EigKep= 4.52D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655741254 -1668.87655741 1 1.664141761791e+03 -7.315899355476e+03 2.291976080845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.42D-14 1.15D-09 XBig12= 1.72D+02 6.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.42D-14 1.15D-09 XBig12= 4.69D+01 9.02D-01. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 5.59D-01 9.84D-02. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 4.19D-03 7.94D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-05 4.37D-04. 82 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 3.34D-08 2.43D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 5.72D-11 7.87D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 8.74D-14 3.53D-08. 1 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 547 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.126 28.653 251.103 -12.335 11.797 229.555 265.564 36.899 279.499 -21.459 20.587 262.492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38479.200S 2023-05-19T15:58:04.000 -101.58409 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38400 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27633 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22925 -1.10557 -1.03982 -1.02552 -1.00187 -0.96394 -0.94441 -0.88531 -0.83626 -0.78000 -0.76671 -0.74620 -0.72424 -0.69522 -0.64819 -0.60674 -0.58530 -0.57628 -0.56940 -0.55777 -0.54009 -0.53115 -0.52205 -0.51475 -0.50591 -0.48746 -0.47594 -0.46802 -0.45806 -0.45174 -0.44155 -0.43361 -0.41876 -0.40490 -0.39782 -0.38686 -0.37539 -0.35991 -0.34512 -0.34070 -0.32426 -0.31550 -0.31375 -0.31008 -0.30530 -0.28495 -0.27843 -0.26820 -0.25703 -0.06251 -0.05508 -0.02439 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02529 0.03430 0.03788 0.04361 0.04842 0.05102 0.05775 0.06375 0.06724 0.06931 0.07470 0.07612 0.07955 0.09068 0.09365 0.09740 0.10045 0.10660 0.11061 0.11698 0.11945 0.12579 0.12815 0.13084 0.13409 0.13916 0.14318 0.14577 0.14938 0.15240 0.15485 0.15870 0.16711 0.16943 0.17292 0.17408 0.17588 0.18102 0.18287 0.19035 0.19452 0.19783 0.20147 0.20589 0.21036 0.21397 0.21551 0.22172 0.22400 0.22638 0.23081 0.23549 0.23756 0.24240 0.24334 0.25065 0.25442 0.25774 0.26156 0.26362 0.26944 0.27384 0.27946 0.28265 0.28414 0.29355 0.29654 0.29661 0.30011 0.30088 0.30932 0.31503 0.31609 0.32147 0.32314 0.33012 0.33590 0.34478 0.34635 0.35150 0.35893 0.36231 0.36548 0.36669 0.38151 0.38366 0.38528 0.38720 0.39534 0.40042 0.40512 0.41420 0.42285 0.42865 0.43832 0.45470 0.46446 0.46704 0.47804 0.48352 0.48825 0.50155 0.50838 0.51222 0.51887 0.53488 0.54548 0.55895 0.56444 0.56860 0.58420 0.59491 0.60530 0.62220 0.62781 0.64279 0.65047 0.66158 0.66950 0.67532 0.68339 0.68468 0.69162 0.69589 0.69884 0.71105 0.71783 0.72704 0.72974 0.73459 0.74697 0.75226 0.76453 0.77256 0.78410 0.79062 0.80326 0.81302 0.83532 0.83737 0.84256 0.84902 0.85256 0.85847 0.87203 0.87648 0.87750 0.88937 0.90733 0.91749 0.92194 0.92761 0.93428 0.95230 0.95609 0.96469 0.97121 0.97714 0.99050 1.00307 1.00667 1.01725 1.03928 1.04081 1.05169 1.07494 1.09737 1.11342 1.12429 1.14326 1.14964 1.15994 1.16982 1.17262 1.18572 1.20656 1.21747 1.22572 1.23723 1.24619 1.25137 1.26078 1.26957 1.29164 1.29977 1.31661 1.33528 1.34615 1.35947 1.37920 1.39760 1.42576 1.42612 1.43937 1.45384 1.46716 1.48933 1.49287 1.51226 1.52187 1.53816 1.54462 1.56049 1.56859 1.57819 1.59054 1.60543 1.61958 1.62765 1.63559 1.65145 1.66512 1.67097 1.68327 1.68970 1.71651 1.72887 1.72957 1.73853 1.74737 1.75342 1.76271 1.77771 1.78939 1.79646 1.80827 1.82901 1.83381 1.85033 1.85753 1.86724 1.88294 1.89517 1.91557 1.92604 1.94490 1.94665 1.95691 1.96527 1.99917 2.02310 2.02633 2.06103 2.07542 2.09033 2.11431 2.12858 2.15811 2.17015 2.18107 2.19396 2.21134 2.22562 2.23770 2.25209 2.27320 2.29766 2.30849 2.33101 2.38629 2.39077 2.40965 2.42955 2.43806 2.43938 2.44440 2.46261 2.47086 2.49222 2.50125 2.51447 2.54415 2.55390 2.56544 2.57059 2.57740 2.59784 2.61531 2.63687 2.65463 2.67468 2.69571 2.71206 2.71925 2.74751 2.76776 2.77925 2.80740 2.82151 2.82577 2.83665 2.84490 2.85118 2.87151 2.87604 2.89502 2.90530 2.91067 2.93485 2.95396 2.95798 2.97134 2.98749 3.00984 3.01793 3.05202 3.06282 3.07039 3.10143 3.14878 3.17050 3.18490 3.21486 3.26167 3.27312 3.29201 3.29926 3.33187 3.40429 3.49384 3.50776 3.55306 3.56986 3.62633 3.64247 3.66972 3.69435 3.72656 3.74333 3.77504 3.79035 3.80525 3.82902 3.85486 3.87611 3.89152 3.94739 3.97873 4.01009 4.03697 4.04313 4.07166 4.11338 4.27038 4.40202 4.45662 4.54175 4.80949 4.81425 4.86387 4.92956 5.05247 5.07678 5.09260 5.13250 5.13933 5.15180 5.21537 5.37271 5.67149 5.84513 6.19503 7.99554 9.76194 17.30191 17.45679 17.50764 23.67443 23.71843 23.78263 23.84363 23.85205 23.90716 23.94902 24.12051 25.82242 25.94496 26.53240 35.36181 35.46834 35.58184 35.61412 35.65433 49.89139 49.91777 49.98796 189.17247 215.75273 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.593987 0.180609 -0.172788 -0.207018 -0.239199 0.002826 -0.111252 -0.123327 0.033334 -0.046510 -0.123507 -0.143131 -0.729139 -0.091335 0.882045 -0.245252 -1.000512 -0.644007 0.223971 0.224658 0.242234 0.241908 0.216931 0.223302 0.216160 0.198938 0.191410 0.204665 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N N N N C C C C C C C C 0.593987 0.180609 -0.172788 -0.207018 -0.239199 0.002826 -0.111252 -0.123327 0.033334 -0.046510 0.325122 -0.143131 -0.244997 0.348898 0.882045 0.361256 -0.795847 -0.644007 0.00000 -3.27991266e+00 -4.88477903e+00 -3.89666761e-01 2.50125633e+02 2.86525526e+01 2.51103256e+02 -1.23345859e+01 1.17966039e+01 2.29554604e+02 -11.3360 0.0019 0.0020 0.0024 3.2461 7.6309 24.0026 30.6888 66.2517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5209 30.3927 66.2434 70.5289 87.3690 100.5819 105.0040 135.5330 145.8867 168.3704 191.5054 237.4007 263.1519 287.2970 330.6705 343.7147 374.9723 402.7099 415.4100 447.8468 476.4054 534.9978 557.3724 599.9735 615.0710 636.6604 646.9050 662.3672 691.8707 751.4885 767.9374 779.7031 880.2687 885.1633 920.3175 970.1036 1020.6818 1034.4400 1056.0823 1071.0725 1090.7959 1124.4843 1148.4627 1152.5253 1173.8071 1186.4189 1236.3315 1266.1782 1277.0672 1286.1888 1299.7191 1319.6805 1338.2342 1349.8276 1352.7241 1382.7607 1400.6868 1447.8508 1454.4618 1460.7133 1473.2651 1481.7103 1487.8097 1501.8207 1519.9909 1554.3381 1580.1052 1627.0293 3035.1020 3046.7748 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.794,-1.692,-1.6385;-2.1194,.3199,-.1403;1.9498,3.296,.3624;1.9512,-2.8051,.0373;1.1809,-1.271,-1.3104;.913,1.2904,1.0643;2.588,1.2247,-.535;2.0131,-.7187,.7093;-2.04,-2.2279,.3017;1.7174,-1.6011,-.2204;.7758,2.7544,.9191;1.8175,.6014,.3554;-.1085,.6017,1.8809;2.2882,2.6299,-.8386;-1.0217,-.2809,1.0858;3.6008,.5426,-1.3429;-1.1343,-1.6353,1.1592;-2.6075,-1.3283,-.4294;-.098,2.9792,.2977;.6554,3.1919,1.909;-.6691,1.3834,2.3951;.3785,-.0061,2.6434;3.1827,3.0998,-1.2387;1.4676,2.6902,-1.5609;3.1795,.2299,-2.3001;3.9806,-.3275,-.8116;4.4256,1.2335,-1.5153;-.5583,-2.255,1.8314; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #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 Thiamethoxam/ CONF22 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9321556394 28 28 28 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 -0.0338916156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.016020 0.000000 7.866055 5.066408 0.000000 6.087280 5.134901 6.109794 0.000000 5.003503 3.846069 4.924116 2.182417 0.000000 6.193253 3.404268 2.364311 4.348071 3.503072 0.000000 7.103192 4.809858 2.345867 4.119794 2.968108 2.316849 0.000000 6.339011 4.344959 4.030108 2.192926 2.253183 2.317838 2.378144 0.000000 2.669899 2.587022 6.814318 4.041371 3.726742 4.656183 5.834290 4.344168 0.000000 5.691694 4.291626 4.937144 1.253283 1.258880 3.264690 2.973582 1.315527 3.844939 0.000000 6.869903 3.928359 1.407614 5.750458 4.619396 1.477611 2.781857 3.692851 5.756141 4.599542 0.000000 6.381650 3.978053 2.697808 3.424013 2.585781 1.339862 1.332311 1.380630 4.784190 2.278790 2.457280 0.000000 5.588436 2.865081 3.715037 4.387300 3.918453 1.478082 3.673756 2.760006 3.772422 3.549979 2.518163 2.457017 0.000000 7.504128 5.025037 1.414437 5.515493 4.082392 2.703050 1.468580 3.699287 6.605417 4.313891 2.322144 2.400416 4.153753 0.000000 4.135096 1.751970 4.706070 4.038474 3.401987 2.492513 4.233691 3.089277 2.332901 3.309374 3.531572 3.061582 1.498377 4.809531 0.000000 7.730717 5.849512 3.635278 3.979148 3.024242 3.684823 1.464110 2.885001 6.496059 3.066387 4.241395 2.463312 4.914871 2.516776 5.286245 0.000000 3.860685 2.545956 5.870564 3.485333 3.404657 3.572099 4.990541 3.308909 1.380879 3.168086 4.793262 3.789748 2.564603 5.822058 1.361008 5.781422 0.000000 1.732656 1.743087 6.540646 4.814590 3.889915 4.634982 5.789869 4.797780 1.290632 4.338539 5.471219 4.890908 3.912497 6.308952 2.430587 6.548105 2.188210 0.000000 6.263330 3.368984 2.073094 6.142058 4.720723 2.112323 3.314514 4.277850 5.557398 4.954078 1.095550 3.053853 2.856394 2.665833 3.478865 4.723235 4.807195 5.037951 0.000000 7.498974 4.488656 2.019447 6.414599 5.527946 2.096605 3.684885 4.309898 6.262784 5.351207 1.088921 3.236466 2.700619 3.245177 3.943434 5.125358 5.202561 6.045425 1.791427 0.000000 5.957574 3.108481 3.827284 5.474360 4.919181 2.069465 4.383996 3.801914 4.393459 4.630683 2.479081 3.309802 1.090634 4.555856 2.146676 5.736836 3.294812 4.369011 2.696618 2.293750 0.000000 6.211854 3.754339 4.309913 4.135200 4.228003 2.111867 4.061919 2.630658 4.033478 3.540924 3.278905 2.770307 1.089951 4.766510 2.112375 5.155090 2.673107 4.484037 3.826369 3.292889 1.757764 0.000000 8.473260 6.086648 2.030309 6.165464 4.807950 3.705286 2.089195 4.443325 7.617977 5.028175 3.250931 3.262922 5.177314 1.086760 5.874481 2.593225 6.841579 7.334163 3.624596 4.037787 5.566547 5.707923 0.000000 6.847897 4.528009 2.073296 5.743385 3.979448 3.026305 2.110779 4.131777 6.321341 4.502719 2.575467 2.856143 4.323386 1.094848 4.693473 3.034820 5.733928 5.833935 2.447133 3.598798 4.682122 5.111906 1.792594 0.000000 7.263747 5.722948 4.242968 4.022876 2.688272 4.192994 2.110725 3.364081 6.328795 3.132977 4.744994 3.007524 5.332088 2.948042 5.419967 1.091536 5.835667 6.278335 5.004919 5.732538 6.179593 5.686816 3.059949 3.087169 0.000000 7.936626 6.170890 4.316521 3.313262 2.996165 3.942887 2.103575 2.517359 6.410782 2.663363 4.771182 2.627486 4.983396 3.407543 5.350253 1.087959 5.635271 6.674608 5.366463 5.553828 5.901634 5.001531 3.544758 3.997876 1.779869 0.000000 8.725600 6.750026 3.729535 4.984367 4.103981 4.358397 2.082706 3.818360 7.555569 4.128696 4.643325 3.271259 5.700172 2.641303 6.223532 1.089671 6.804064 7.563513 5.176548 5.456709 6.424108 5.933817 2.259264 3.297570 1.782120 1.769174 0.000000 4.777812 3.599303 6.265925 3.133487 3.723369 3.914452 5.254283 3.198674 2.129824 3.133066 5.263686 3.997774 2.892371 6.252495 2.160506 5.933016 1.080603 3.188919 5.473648 5.581043 3.683470 2.568004 7.217629 6.329793 6.100425 5.594799 6.943267 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3215,-.2508,-1.2787;1.756,-1.4096,-.1964;-3.2746,-2.0097,-.2394;-.266,3.2233,.7062;-.2316,1.7968,-.9451;-1.4544,-.957,.8417;-2.7395,.2323,-.6754;-1.3972,1.3583,.9327;2.8943,.7051,.7652;-.6295,2.1359,.2001;-2.0383,-2.2383,.3937;-1.8422,.2097,.3092;-.3008,-1.0348,1.7626;-3.1399,-1.0497,-1.2694;.9915,-.5887,1.1494;-3.2162,1.4657,-1.3041;1.7449,.4893,1.4994;3.0101,-.2,-.1476;-1.3363,-2.7441,-.2782;-2.2324,-2.8565,1.2689;-.2402,-2.0726,2.0923;-.492,-.4228,2.644;-4.112,-.9285,-1.7401;-2.395,-1.3706,-2.0048;-2.6156,1.7034,-2.184;-3.1662,2.2907,-.5966;-4.2552,1.3218,-1.5992;1.4901,1.1727,2.2968; 0.5694649 0.2475106 0.2123050 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= 472 RedAO= T EigKep= 4.52D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655741264 -1668.87655741 1 1.664141761623e+03 -7.315899354692e+03 2.291976080230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. PT490.100S 2023-05-19T15:58:26.000 -101.58409 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38400 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27633 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22925 -1.10557 -1.03982 -1.02552 -1.00187 -0.96394 -0.94441 -0.88531 -0.83626 -0.78000 -0.76671 -0.74620 -0.72424 -0.69522 -0.64819 -0.60674 -0.58530 -0.57628 -0.56940 -0.55777 -0.54009 -0.53115 -0.52205 -0.51475 -0.50591 -0.48746 -0.47594 -0.46802 -0.45806 -0.45174 -0.44155 -0.43361 -0.41876 -0.40490 -0.39782 -0.38686 -0.37539 -0.35991 -0.34512 -0.34070 -0.32426 -0.31550 -0.31375 -0.31008 -0.30530 -0.28495 -0.27843 -0.26820 -0.25703 -0.06251 -0.05508 -0.02439 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02529 0.03430 0.03788 0.04361 0.04842 0.05102 0.05775 0.06375 0.06724 0.06931 0.07470 0.07612 0.07955 0.09068 0.09365 0.09740 0.10045 0.10660 0.11061 0.11698 0.11945 0.12579 0.12815 0.13084 0.13409 0.13916 0.14318 0.14577 0.14938 0.15240 0.15485 0.15870 0.16711 0.16943 0.17292 0.17408 0.17588 0.18102 0.18287 0.19035 0.19452 0.19783 0.20147 0.20589 0.21036 0.21397 0.21551 0.22172 0.22400 0.22638 0.23081 0.23549 0.23756 0.24240 0.24334 0.25065 0.25442 0.25774 0.26156 0.26362 0.26944 0.27384 0.27946 0.28265 0.28414 0.29355 0.29654 0.29661 0.30011 0.30088 0.30932 0.31503 0.31609 0.32147 0.32314 0.33012 0.33590 0.34478 0.34635 0.35150 0.35893 0.36231 0.36548 0.36669 0.38151 0.38366 0.38528 0.38720 0.39534 0.40042 0.40512 0.41420 0.42285 0.42865 0.43832 0.45470 0.46446 0.46704 0.47804 0.48352 0.48825 0.50155 0.50838 0.51222 0.51887 0.53488 0.54548 0.55895 0.56444 0.56860 0.58420 0.59491 0.60530 0.62220 0.62781 0.64279 0.65047 0.66158 0.66950 0.67532 0.68339 0.68468 0.69162 0.69589 0.69884 0.71105 0.71783 0.72704 0.72974 0.73459 0.74697 0.75226 0.76453 0.77256 0.78410 0.79062 0.80326 0.81302 0.83532 0.83737 0.84256 0.84902 0.85256 0.85847 0.87203 0.87648 0.87750 0.88937 0.90733 0.91749 0.92194 0.92761 0.93428 0.95230 0.95609 0.96469 0.97121 0.97714 0.99050 1.00307 1.00667 1.01725 1.03928 1.04081 1.05169 1.07494 1.09737 1.11342 1.12429 1.14326 1.14964 1.15994 1.16982 1.17262 1.18572 1.20656 1.21747 1.22572 1.23723 1.24619 1.25137 1.26078 1.26957 1.29164 1.29977 1.31661 1.33528 1.34615 1.35947 1.37920 1.39760 1.42576 1.42612 1.43937 1.45384 1.46716 1.48933 1.49287 1.51226 1.52187 1.53816 1.54462 1.56049 1.56859 1.57819 1.59054 1.60543 1.61958 1.62765 1.63559 1.65145 1.66512 1.67097 1.68327 1.68970 1.71651 1.72887 1.72957 1.73853 1.74737 1.75342 1.76271 1.77771 1.78939 1.79646 1.80827 1.82901 1.83381 1.85033 1.85753 1.86724 1.88294 1.89517 1.91557 1.92604 1.94490 1.94665 1.95691 1.96527 1.99917 2.02310 2.02633 2.06103 2.07542 2.09033 2.11431 2.12858 2.15811 2.17015 2.18107 2.19396 2.21134 2.22562 2.23770 2.25209 2.27320 2.29766 2.30849 2.33101 2.38629 2.39077 2.40965 2.42955 2.43806 2.43938 2.44440 2.46261 2.47086 2.49222 2.50125 2.51447 2.54415 2.55390 2.56544 2.57059 2.57740 2.59784 2.61531 2.63687 2.65463 2.67468 2.69571 2.71206 2.71925 2.74751 2.76776 2.77925 2.80740 2.82151 2.82577 2.83665 2.84490 2.85118 2.87151 2.87604 2.89502 2.90530 2.91067 2.93485 2.95396 2.95798 2.97134 2.98749 3.00984 3.01793 3.05202 3.06282 3.07039 3.10143 3.14878 3.17050 3.18490 3.21486 3.26167 3.27312 3.29201 3.29926 3.33187 3.40429 3.49384 3.50776 3.55306 3.56986 3.62633 3.64247 3.66972 3.69435 3.72656 3.74333 3.77504 3.79035 3.80525 3.82902 3.85486 3.87611 3.89152 3.94739 3.97873 4.01009 4.03697 4.04313 4.07166 4.11338 4.27038 4.40202 4.45662 4.54175 4.80949 4.81425 4.86387 4.92956 5.05247 5.07678 5.09260 5.13250 5.13933 5.15180 5.21537 5.37271 5.67149 5.84513 6.19503 7.99554 9.76194 17.30191 17.45679 17.50764 23.67443 23.71843 23.78263 23.84363 23.85205 23.90716 23.94902 24.12051 25.82242 25.94496 26.53240 35.36181 35.46834 35.58184 35.61412 35.65433 49.89139 49.91777 49.98796 189.17247 215.75273 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.593987 0.180609 -0.172788 -0.207018 -0.239200 0.002826 -0.111251 -0.123328 0.033335 -0.046509 -0.123507 -0.143132 -0.729139 -0.091335 0.882045 -0.245252 -1.000512 -0.644008 0.223971 0.224658 0.242234 0.241908 0.216931 0.223302 0.216160 0.198938 0.191410 0.204665 -0.00000 -8.3367 -12.4159 -0.9904 14.9878 -114.0250 -134.6030 -109.0944 -5.2573 10.6863 -7.7375 5.2158 -15.3622 10.1464 -5.2573 10.6863 -7.7375 -103.0108 -100.0642 -4.0517 -17.1447 9.3644 -60.8431 -22.5509 -20.3153 -9.5752 12.3001 -4292.4931 -1809.0351 -778.7198 -156.0707 86.0333 8.7094 -82.6125 19.1280 -10.1335 -1021.2042 -783.5503 -401.3216 -28.8442 5.0798 29.7648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 VALENTIN 2023-05-19T00:00:00.000 0 Wavefunction Thiamethoxam/CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765574 RMSD=6.292e-09 Dipole=0.4179946,5.8235218,0.8261992 Quadrupole=3.0923587,-10.6022875,7.5099288,6.5236446,-8.4955054,-2.9619209 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.7940436359 -1.6919703336 -1.6385260241 0 -2.1194458041 0.3198666292 -0.1403240246 0 1.9497588075 3.2959880738 0.362430947 0 1.9511762939 -2.8051464792 0.0372626385 0 1.1809090176 -1.2710197684 -1.3103596234 0 0.9130482157 1.2903583565 1.0643204057 0 2.5880188516 1.2246928668 -0.5350383851 0 2.0131348569 -0.7186622549 0.7093272285 0 -2.0400024045 -2.2278735654 0.3017084354 0 1.7174070699 -1.6011231208 -0.2204147818 0 0.7758201401 2.7544027258 0.9191455618 0 1.817538319 0.6014310262 0.3554422837 0 -0.1085430459 0.6017304184 1.8809404865 0 2.2881682336 2.6299216378 -0.8385968374 0 -1.0217054952 -0.2809101853 1.0858217042 0 3.600769715 0.5426103824 -1.3429484698 0 -1.1342942923 -1.6352654521 1.1592247949 0 -2.6075022583 -1.328341577 -0.4293974951 0 -0.0979572953 2.9791523239 0.2976716647 0 0.6553829323 3.1918982195 1.9090150613 0 -0.6690993813 1.3833622541 2.3950513662 0 0.3785048548 -0.0060939701 2.6433884528 0 3.1827222555 3.0997910191 -1.2386503496 0 1.4675559247 2.6901786005 -1.5608553751 0 3.1795407789 0.2298554654 -2.3001329533 0 3.9805645511 -0.3275126841 -0.8116318846 0 4.4255965529 1.2335088285 -1.5152913588 0 -0.5582647684 -2.2550342402 1.8313701784 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.794,-1.692,-1.6385;-2.1194,.3199,-.1403;1.9498,3.296,.3624;1.9512,-2.8051,.0373;1.1809,-1.271,-1.3104;.913,1.2904,1.0643;2.588,1.2247,-.535;2.0131,-.7187,.7093;-2.04,-2.2279,.3017;1.7174,-1.6011,-.2204;.7758,2.7544,.9191;1.8175,.6014,.3554;-.1085,.6017,1.8809;2.2882,2.6299,-.8386;-1.0217,-.2809,1.0858;3.6008,.5426,-1.3429;-1.1343,-1.6353,1.1592;-2.6075,-1.3283,-.4294;-.098,2.9792,.2977;.6554,3.1919,1.909;-.6691,1.3834,2.3951;.3785,-.0061,2.6434;3.1827,3.0998,-1.2387;1.4676,2.6902,-1.5609;3.1795,.2299,-2.3001;3.9806,-.3275,-.8116;4.4256,1.2335,-1.5153;-.5583,-2.255,1.8314; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #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 Thiamethoxam/ CONF22 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9321556394 28 28 28 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 -0.0338916156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.016020 0.000000 7.866055 5.066408 0.000000 6.087280 5.134901 6.109794 0.000000 5.003503 3.846069 4.924116 2.182417 0.000000 6.193253 3.404268 2.364311 4.348071 3.503072 0.000000 7.103192 4.809858 2.345867 4.119794 2.968108 2.316849 0.000000 6.339011 4.344959 4.030108 2.192926 2.253183 2.317838 2.378144 0.000000 2.669899 2.587022 6.814318 4.041371 3.726742 4.656183 5.834290 4.344168 0.000000 5.691694 4.291626 4.937144 1.253283 1.258880 3.264690 2.973582 1.315527 3.844939 0.000000 6.869903 3.928359 1.407614 5.750458 4.619396 1.477611 2.781857 3.692851 5.756141 4.599542 0.000000 6.381650 3.978053 2.697808 3.424013 2.585781 1.339862 1.332311 1.380630 4.784190 2.278790 2.457280 0.000000 5.588436 2.865081 3.715037 4.387300 3.918453 1.478082 3.673756 2.760006 3.772422 3.549979 2.518163 2.457017 0.000000 7.504128 5.025037 1.414437 5.515493 4.082392 2.703050 1.468580 3.699287 6.605417 4.313891 2.322144 2.400416 4.153753 0.000000 4.135096 1.751970 4.706070 4.038474 3.401987 2.492513 4.233691 3.089277 2.332901 3.309374 3.531572 3.061582 1.498377 4.809531 0.000000 7.730717 5.849512 3.635278 3.979148 3.024242 3.684823 1.464110 2.885001 6.496059 3.066387 4.241395 2.463312 4.914871 2.516776 5.286245 0.000000 3.860685 2.545956 5.870564 3.485333 3.404657 3.572099 4.990541 3.308909 1.380879 3.168086 4.793262 3.789748 2.564603 5.822058 1.361008 5.781422 0.000000 1.732656 1.743087 6.540646 4.814590 3.889915 4.634982 5.789869 4.797780 1.290632 4.338539 5.471219 4.890908 3.912497 6.308952 2.430587 6.548105 2.188210 0.000000 6.263330 3.368984 2.073094 6.142058 4.720723 2.112323 3.314514 4.277850 5.557398 4.954078 1.095550 3.053853 2.856394 2.665833 3.478865 4.723235 4.807195 5.037951 0.000000 7.498974 4.488656 2.019447 6.414599 5.527946 2.096605 3.684885 4.309898 6.262784 5.351207 1.088921 3.236466 2.700619 3.245177 3.943434 5.125358 5.202561 6.045425 1.791427 0.000000 5.957574 3.108481 3.827284 5.474360 4.919181 2.069465 4.383996 3.801914 4.393459 4.630683 2.479081 3.309802 1.090634 4.555856 2.146676 5.736836 3.294812 4.369011 2.696618 2.293750 0.000000 6.211854 3.754339 4.309913 4.135200 4.228003 2.111867 4.061919 2.630658 4.033478 3.540924 3.278905 2.770307 1.089951 4.766510 2.112375 5.155090 2.673107 4.484037 3.826369 3.292889 1.757764 0.000000 8.473260 6.086648 2.030309 6.165464 4.807950 3.705286 2.089195 4.443325 7.617977 5.028175 3.250931 3.262922 5.177314 1.086760 5.874481 2.593225 6.841579 7.334163 3.624596 4.037787 5.566547 5.707923 0.000000 6.847897 4.528009 2.073296 5.743385 3.979448 3.026305 2.110779 4.131777 6.321341 4.502719 2.575467 2.856143 4.323386 1.094848 4.693473 3.034820 5.733928 5.833935 2.447133 3.598798 4.682122 5.111906 1.792594 0.000000 7.263747 5.722948 4.242968 4.022876 2.688272 4.192994 2.110725 3.364081 6.328795 3.132977 4.744994 3.007524 5.332088 2.948042 5.419967 1.091536 5.835667 6.278335 5.004919 5.732538 6.179593 5.686816 3.059949 3.087169 0.000000 7.936626 6.170890 4.316521 3.313262 2.996165 3.942887 2.103575 2.517359 6.410782 2.663363 4.771182 2.627486 4.983396 3.407543 5.350253 1.087959 5.635271 6.674608 5.366463 5.553828 5.901634 5.001531 3.544758 3.997876 1.779869 0.000000 8.725600 6.750026 3.729535 4.984367 4.103981 4.358397 2.082706 3.818360 7.555569 4.128696 4.643325 3.271259 5.700172 2.641303 6.223532 1.089671 6.804064 7.563513 5.176548 5.456709 6.424108 5.933817 2.259264 3.297570 1.782120 1.769174 0.000000 4.777812 3.599303 6.265925 3.133487 3.723369 3.914452 5.254283 3.198674 2.129824 3.133066 5.263686 3.997774 2.892371 6.252495 2.160506 5.933016 1.080603 3.188919 5.473648 5.581043 3.683470 2.568004 7.217629 6.329793 6.100425 5.594799 6.943267 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3215,-.2508,-1.2787;1.756,-1.4096,-.1964;-3.2746,-2.0097,-.2394;-.266,3.2233,.7062;-.2316,1.7968,-.9451;-1.4544,-.957,.8417;-2.7395,.2323,-.6754;-1.3972,1.3583,.9327;2.8943,.7051,.7652;-.6295,2.1359,.2001;-2.0383,-2.2383,.3937;-1.8422,.2097,.3092;-.3008,-1.0348,1.7626;-3.1399,-1.0497,-1.2694;.9915,-.5887,1.1494;-3.2162,1.4657,-1.3041;1.7449,.4893,1.4994;3.0101,-.2,-.1476;-1.3363,-2.7441,-.2782;-2.2324,-2.8565,1.2689;-.2402,-2.0726,2.0923;-.492,-.4228,2.644;-4.112,-.9285,-1.7401;-2.395,-1.3706,-2.0048;-2.6156,1.7034,-2.184;-3.1662,2.2907,-.5966;-4.2552,1.3218,-1.5992;1.4901,1.1727,2.2968; 0.5694649 0.2475106 0.2123050 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= 472 RedAO= T EigKep= 4.52D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655741264 -1668.87655741 1 1.664141761623e+03 -7.315899354692e+03 2.291976080230e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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 4.2485 291.83 0.0015 0.000 72 76 -0.22733 73 76 0.62401 73 78 0.10382 75 76 -0.17490 -1668.72042900 2 Singlet-A 4.5488 272.56 0.0078 0.000 73 76 0.15623 75 76 0.68162 3 Singlet-A 4.8230 257.07 0.0431 0.000 74 76 0.68653 4 Singlet-A 4.9295 251.52 0.1178 0.000 74 77 0.24784 75 77 0.64175 5 Singlet-A 5.1486 240.81 0.0545 0.000 74 77 0.64229 75 77 -0.23281 6 Singlet-A 5.2470 236.29 0.1578 0.000 72 76 0.55282 72 77 0.12524 72 78 -0.18450 73 76 0.22019 73 77 0.11588 73 78 -0.16074 75 78 -0.12234 7 Singlet-A 5.3852 230.23 0.0026 0.000 73 77 0.68515 8 Singlet-A 5.3916 229.96 0.0005 0.000 74 79 -0.17511 75 79 0.66626 75 80 0.10500 9 Singlet-A 5.4865 225.98 0.0036 0.000 66 76 0.21765 67 76 0.43945 68 76 -0.39020 69 76 -0.12454 71 76 0.14029 72 77 0.13199 72 78 -0.10438 75 78 -0.10398 10 Singlet-A 5.5482 223.47 0.0191 0.000 70 77 -0.12745 72 76 -0.10505 72 77 0.63807 75 78 0.20186 PT17101.500S 2023-05-19T16:10:23.000 -101.58409 -88.90700 -19.16923 -19.14248 -19.14056 -14.56654 -14.38400 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27633 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99307 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22925 -1.10557 -1.03982 -1.02552 -1.00187 -0.96394 -0.94441 -0.88531 -0.83626 -0.78000 -0.76671 -0.74620 -0.72424 -0.69522 -0.64819 -0.60674 -0.58530 -0.57628 -0.56940 -0.55777 -0.54009 -0.53115 -0.52205 -0.51475 -0.50591 -0.48746 -0.47594 -0.46802 -0.45806 -0.45174 -0.44155 -0.43361 -0.41876 -0.40490 -0.39782 -0.38686 -0.37539 -0.35991 -0.34512 -0.34070 -0.32426 -0.31550 -0.31375 -0.31008 -0.30530 -0.28495 -0.27843 -0.26820 -0.25703 -0.06251 -0.05508 -0.02439 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02529 0.03430 0.03788 0.04361 0.04842 0.05102 0.05775 0.06375 0.06724 0.06931 0.07470 0.07612 0.07955 0.09068 0.09365 0.09740 0.10045 0.10660 0.11061 0.11698 0.11945 0.12579 0.12815 0.13084 0.13409 0.13916 0.14318 0.14577 0.14938 0.15240 0.15485 0.15870 0.16711 0.16943 0.17292 0.17408 0.17588 0.18102 0.18287 0.19035 0.19452 0.19783 0.20147 0.20589 0.21036 0.21397 0.21551 0.22172 0.22400 0.22638 0.23081 0.23549 0.23756 0.24240 0.24334 0.25065 0.25442 0.25774 0.26156 0.26362 0.26944 0.27384 0.27946 0.28265 0.28414 0.29355 0.29654 0.29661 0.30011 0.30088 0.30932 0.31503 0.31609 0.32147 0.32314 0.33012 0.33590 0.34478 0.34635 0.35150 0.35893 0.36231 0.36548 0.36669 0.38151 0.38366 0.38528 0.38720 0.39534 0.40042 0.40512 0.41420 0.42285 0.42865 0.43832 0.45470 0.46446 0.46704 0.47804 0.48352 0.48825 0.50155 0.50838 0.51222 0.51887 0.53488 0.54548 0.55895 0.56444 0.56860 0.58420 0.59491 0.60530 0.62220 0.62781 0.64279 0.65047 0.66158 0.66950 0.67532 0.68339 0.68468 0.69162 0.69589 0.69884 0.71105 0.71783 0.72704 0.72974 0.73459 0.74697 0.75226 0.76453 0.77256 0.78410 0.79062 0.80326 0.81302 0.83532 0.83737 0.84256 0.84902 0.85256 0.85847 0.87203 0.87648 0.87750 0.88937 0.90733 0.91749 0.92194 0.92761 0.93428 0.95230 0.95609 0.96469 0.97121 0.97714 0.99050 1.00307 1.00667 1.01725 1.03928 1.04081 1.05169 1.07494 1.09737 1.11342 1.12429 1.14326 1.14964 1.15994 1.16982 1.17262 1.18572 1.20656 1.21747 1.22572 1.23723 1.24619 1.25137 1.26078 1.26957 1.29164 1.29977 1.31661 1.33528 1.34615 1.35947 1.37920 1.39760 1.42576 1.42612 1.43937 1.45384 1.46716 1.48933 1.49287 1.51226 1.52187 1.53816 1.54462 1.56049 1.56859 1.57819 1.59054 1.60543 1.61958 1.62765 1.63559 1.65145 1.66512 1.67097 1.68327 1.68970 1.71651 1.72887 1.72957 1.73853 1.74737 1.75342 1.76271 1.77771 1.78939 1.79646 1.80827 1.82901 1.83381 1.85033 1.85753 1.86724 1.88294 1.89517 1.91557 1.92604 1.94490 1.94665 1.95691 1.96527 1.99917 2.02310 2.02633 2.06103 2.07542 2.09033 2.11431 2.12858 2.15811 2.17015 2.18107 2.19396 2.21134 2.22562 2.23770 2.25209 2.27320 2.29766 2.30849 2.33101 2.38629 2.39077 2.40965 2.42955 2.43806 2.43938 2.44440 2.46261 2.47086 2.49222 2.50125 2.51447 2.54415 2.55390 2.56544 2.57059 2.57740 2.59784 2.61531 2.63687 2.65463 2.67468 2.69571 2.71206 2.71925 2.74751 2.76776 2.77925 2.80740 2.82151 2.82577 2.83665 2.84490 2.85118 2.87151 2.87604 2.89502 2.90530 2.91067 2.93485 2.95396 2.95798 2.97134 2.98749 3.00984 3.01793 3.05202 3.06282 3.07039 3.10143 3.14878 3.17050 3.18490 3.21486 3.26167 3.27312 3.29201 3.29926 3.33187 3.40429 3.49384 3.50776 3.55306 3.56986 3.62633 3.64247 3.66972 3.69435 3.72656 3.74333 3.77504 3.79035 3.80525 3.82902 3.85486 3.87611 3.89152 3.94739 3.97873 4.01009 4.03697 4.04313 4.07166 4.11338 4.27038 4.40202 4.45662 4.54175 4.80949 4.81425 4.86387 4.92956 5.05247 5.07678 5.09260 5.13250 5.13933 5.15180 5.21537 5.37271 5.67149 5.84513 6.19503 7.99554 9.76194 17.30191 17.45679 17.50764 23.67443 23.71843 23.78263 23.84363 23.85205 23.90716 23.94902 24.12051 25.82242 25.94496 26.53240 35.36181 35.46834 35.58184 35.61412 35.65433 49.89139 49.91777 49.98796 189.17247 215.75273 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.593987 0.180609 -0.172788 -0.207018 -0.239200 0.002826 -0.111251 -0.123328 0.033335 -0.046509 -0.123507 -0.143132 -0.729139 -0.091335 0.882045 -0.245252 -1.000512 -0.644008 0.223971 0.224658 0.242234 0.241908 0.216931 0.223302 0.216160 0.198938 0.191410 0.204665 -0.00000 -8.3367 -12.4159 -0.9904 14.9878 -114.0250 -134.6030 -109.0944 -5.2573 10.6863 -7.7375 5.2158 -15.3622 10.1464 -5.2573 10.6863 -7.7375 -103.0108 -100.0642 -4.0517 -17.1447 9.3644 -60.8431 -22.5509 -20.3153 -9.5752 12.3001 -4292.4931 -1809.0351 -778.7198 -156.0707 86.0333 8.7094 -82.6125 19.1280 -10.1335 -1021.2042 -783.5503 -401.3216 -28.8442 5.0798 29.7648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 VALENTIN 2023-05-19T00:00:00.000 0 Electronic spectrum Thiamethoxam/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765574 RMSD=6.272e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.7940436359 -1.6919703336 -1.6385260241 0 -2.1194458041 0.3198666292 -0.1403240246 0 1.9497588075 3.2959880738 0.362430947 0 1.9511762939 -2.8051464792 0.0372626385 0 1.1809090176 -1.2710197684 -1.3103596234 0 0.9130482157 1.2903583565 1.0643204057 0 2.5880188516 1.2246928668 -0.5350383851 0 2.0131348569 -0.7186622549 0.7093272285 0 -2.0400024045 -2.2278735654 0.3017084354 0 1.7174070699 -1.6011231208 -0.2204147818 0 0.7758201401 2.7544027258 0.9191455618 0 1.817538319 0.6014310262 0.3554422837 0 -0.1085430459 0.6017304184 1.8809404865 0 2.2881682336 2.6299216378 -0.8385968374 0 -1.0217054952 -0.2809101853 1.0858217042 0 3.600769715 0.5426103824 -1.3429484698 0 -1.1342942923 -1.6352654521 1.1592247949 0 -2.6075022583 -1.328341577 -0.4293974951 0 -0.0979572953 2.9791523239 0.2976716647 0 0.6553829323 3.1918982195 1.9090150613 0 -0.6690993813 1.3833622541 2.3950513662 0 0.3785048548 -0.0060939701 2.6433884528 0 3.1827222555 3.0997910191 -1.2386503496 0 1.4675559247 2.6901786005 -1.5608553751 0 3.1795407789 0.2298554654 -2.3001329533 0 3.9805645511 -0.3275126841 -0.8116318846 0 4.4255965529 1.2335088285 -1.5152913588 0 -0.5582647684 -2.2550342402 1.8313701784 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.794,-1.692,-1.6385;-2.1194,.3199,-.1403;1.9498,3.296,.3624;1.9512,-2.8051,.0373;1.1809,-1.271,-1.3104;.913,1.2904,1.0643;2.588,1.2247,-.535;2.0131,-.7187,.7093;-2.04,-2.2279,.3017;1.7174,-1.6011,-.2204;.7758,2.7544,.9191;1.8175,.6014,.3554;-.1085,.6017,1.8809;2.2882,2.6299,-.8386;-1.0217,-.2809,1.0858;3.6008,.5426,-1.3429;-1.1343,-1.6353,1.1592;-2.6075,-1.3283,-.4294;-.098,2.9792,.2977;.6554,3.1919,1.909;-.6691,1.3834,2.3951;.3785,-.0061,2.6434;3.1827,3.0998,-1.2387;1.4676,2.6902,-1.5609;3.1795,.2299,-2.3001;3.9806,-.3275,-.8116;4.4256,1.2335,-1.5153;-.5583,-2.255,1.8314; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #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 Thiamethoxam/ CONF22 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 808 A 808 1185 916 75 75 1690.9321556394 28 28 28 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 -0.0338916156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.016020 0.000000 7.866055 5.066408 0.000000 6.087280 5.134901 6.109794 0.000000 5.003503 3.846069 4.924116 2.182417 0.000000 6.193253 3.404268 2.364311 4.348071 3.503072 0.000000 7.103192 4.809858 2.345867 4.119794 2.968108 2.316849 0.000000 6.339011 4.344959 4.030108 2.192926 2.253183 2.317838 2.378144 0.000000 2.669899 2.587022 6.814318 4.041371 3.726742 4.656183 5.834290 4.344168 0.000000 5.691694 4.291626 4.937144 1.253283 1.258880 3.264690 2.973582 1.315527 3.844939 0.000000 6.869903 3.928359 1.407614 5.750458 4.619396 1.477611 2.781857 3.692851 5.756141 4.599542 0.000000 6.381650 3.978053 2.697808 3.424013 2.585781 1.339862 1.332311 1.380630 4.784190 2.278790 2.457280 0.000000 5.588436 2.865081 3.715037 4.387300 3.918453 1.478082 3.673756 2.760006 3.772422 3.549979 2.518163 2.457017 0.000000 7.504128 5.025037 1.414437 5.515493 4.082392 2.703050 1.468580 3.699287 6.605417 4.313891 2.322144 2.400416 4.153753 0.000000 4.135096 1.751970 4.706070 4.038474 3.401987 2.492513 4.233691 3.089277 2.332901 3.309374 3.531572 3.061582 1.498377 4.809531 0.000000 7.730717 5.849512 3.635278 3.979148 3.024242 3.684823 1.464110 2.885001 6.496059 3.066387 4.241395 2.463312 4.914871 2.516776 5.286245 0.000000 3.860685 2.545956 5.870564 3.485333 3.404657 3.572099 4.990541 3.308909 1.380879 3.168086 4.793262 3.789748 2.564603 5.822058 1.361008 5.781422 0.000000 1.732656 1.743087 6.540646 4.814590 3.889915 4.634982 5.789869 4.797780 1.290632 4.338539 5.471219 4.890908 3.912497 6.308952 2.430587 6.548105 2.188210 0.000000 6.263330 3.368984 2.073094 6.142058 4.720723 2.112323 3.314514 4.277850 5.557398 4.954078 1.095550 3.053853 2.856394 2.665833 3.478865 4.723235 4.807195 5.037951 0.000000 7.498974 4.488656 2.019447 6.414599 5.527946 2.096605 3.684885 4.309898 6.262784 5.351207 1.088921 3.236466 2.700619 3.245177 3.943434 5.125358 5.202561 6.045425 1.791427 0.000000 5.957574 3.108481 3.827284 5.474360 4.919181 2.069465 4.383996 3.801914 4.393459 4.630683 2.479081 3.309802 1.090634 4.555856 2.146676 5.736836 3.294812 4.369011 2.696618 2.293750 0.000000 6.211854 3.754339 4.309913 4.135200 4.228003 2.111867 4.061919 2.630658 4.033478 3.540924 3.278905 2.770307 1.089951 4.766510 2.112375 5.155090 2.673107 4.484037 3.826369 3.292889 1.757764 0.000000 8.473260 6.086648 2.030309 6.165464 4.807950 3.705286 2.089195 4.443325 7.617977 5.028175 3.250931 3.262922 5.177314 1.086760 5.874481 2.593225 6.841579 7.334163 3.624596 4.037787 5.566547 5.707923 0.000000 6.847897 4.528009 2.073296 5.743385 3.979448 3.026305 2.110779 4.131777 6.321341 4.502719 2.575467 2.856143 4.323386 1.094848 4.693473 3.034820 5.733928 5.833935 2.447133 3.598798 4.682122 5.111906 1.792594 0.000000 7.263747 5.722948 4.242968 4.022876 2.688272 4.192994 2.110725 3.364081 6.328795 3.132977 4.744994 3.007524 5.332088 2.948042 5.419967 1.091536 5.835667 6.278335 5.004919 5.732538 6.179593 5.686816 3.059949 3.087169 0.000000 7.936626 6.170890 4.316521 3.313262 2.996165 3.942887 2.103575 2.517359 6.410782 2.663363 4.771182 2.627486 4.983396 3.407543 5.350253 1.087959 5.635271 6.674608 5.366463 5.553828 5.901634 5.001531 3.544758 3.997876 1.779869 0.000000 8.725600 6.750026 3.729535 4.984367 4.103981 4.358397 2.082706 3.818360 7.555569 4.128696 4.643325 3.271259 5.700172 2.641303 6.223532 1.089671 6.804064 7.563513 5.176548 5.456709 6.424108 5.933817 2.259264 3.297570 1.782120 1.769174 0.000000 4.777812 3.599303 6.265925 3.133487 3.723369 3.914452 5.254283 3.198674 2.129824 3.133066 5.263686 3.997774 2.892371 6.252495 2.160506 5.933016 1.080603 3.188919 5.473648 5.581043 3.683470 2.568004 7.217629 6.329793 6.100425 5.594799 6.943267 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3215,-.2508,-1.2787;1.756,-1.4096,-.1964;-3.2746,-2.0097,-.2394;-.266,3.2233,.7062;-.2316,1.7968,-.9451;-1.4544,-.957,.8417;-2.7395,.2323,-.6754;-1.3972,1.3583,.9327;2.8943,.7051,.7652;-.6295,2.1359,.2001;-2.0383,-2.2383,.3937;-1.8422,.2097,.3092;-.3008,-1.0348,1.7626;-3.1399,-1.0497,-1.2694;.9915,-.5887,1.1494;-3.2162,1.4657,-1.3041;1.7449,.4893,1.4994;3.0101,-.2,-.1476;-1.3363,-2.7441,-.2782;-2.2324,-2.8565,1.2689;-.2402,-2.0726,2.0923;-.492,-.4228,2.644;-4.112,-.9285,-1.7401;-2.395,-1.3706,-2.0048;-2.6156,1.7034,-2.184;-3.1662,2.2907,-.5966;-4.2552,1.3218,-1.5992;1.4901,1.1727,2.2968; 0.5694649 0.2475106 0.2123050 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= 808 RedAO= T EigKep= 2.79D-06 NBF= 808 NBsUse= 808 1.00D-06 EigRej= -1.00D+00 NBFU= 808 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= 901 901 901 901 901 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87924503261 -1668.94565928615 -0.066414253540 -1668.94514570196 0.000513584188 -1668.94634082704 -0.001195125076 -1668.94636892284 -0.000028095803 -1668.94637444349 -0.000005520654 -1668.94637560309 -0.000001159598 -1668.94637565741 -0.000000054321 -1668.94637567306 -0.000000015651 -1668.94637567414 -0.000000001075 -1668.94637567413 0.000000000010 -1668.94637567400 0.000000000124 -1668.94637567 12 1.663787284338e+03 -7.316104229889e+03 2.292465614450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245024496 LenY= 4244184524 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. PT19013.800S 2023-05-19T16:23:37.000 -101.58155 -88.90447 -19.16828 -19.14054 -19.13885 -14.56368 -14.38181 -14.38006 -14.34594 -14.33911 -10.32171 -10.30011 -10.27350 -10.27000 -10.23656 -10.22541 -10.21713 -10.20588 -9.49583 -7.98911 -7.25995 -7.25097 -7.25058 -5.95178 -5.94837 -5.94562 -1.22278 -1.10142 -1.03473 -1.02107 -0.99684 -0.96061 -0.93972 -0.88134 -0.83183 -0.77612 -0.76360 -0.74287 -0.72120 -0.69249 -0.64545 -0.60378 -0.58235 -0.57328 -0.56710 -0.55565 -0.53720 -0.52880 -0.51979 -0.51242 -0.50382 -0.48547 -0.47359 -0.46588 -0.45633 -0.44953 -0.43909 -0.43181 -0.41678 -0.40323 -0.39611 -0.38545 -0.37318 -0.35899 -0.34361 -0.33886 -0.32267 -0.31426 -0.31245 -0.30842 -0.30377 -0.28349 -0.27719 -0.26700 -0.25569 -0.05956 -0.05572 -0.02336 -0.02266 -0.00462 0.00491 0.01115 0.01736 0.02060 0.02352 0.03310 0.03565 0.04180 0.04672 0.04920 0.05514 0.06211 0.06556 0.06809 0.07226 0.07409 0.07789 0.08805 0.08956 0.09336 0.09759 0.10379 0.10728 0.11379 0.11734 0.12204 0.12415 0.12757 0.12909 0.13512 0.13920 0.14102 0.14498 0.14819 0.14974 0.15337 0.16316 0.16425 0.16477 0.17013 0.17132 0.17637 0.17868 0.18291 0.18911 0.19301 0.19536 0.19671 0.20326 0.20435 0.20911 0.21343 0.21472 0.21907 0.22089 0.22539 0.22871 0.23158 0.23472 0.23796 0.24359 0.24850 0.25134 0.25202 0.25883 0.26157 0.26538 0.27191 0.27353 0.27683 0.28202 0.28252 0.28368 0.28897 0.29047 0.29399 0.29591 0.30072 0.30739 0.30899 0.31645 0.31844 0.32330 0.32761 0.33112 0.33672 0.33976 0.34559 0.34692 0.34944 0.35606 0.35739 0.36105 0.36639 0.36884 0.37278 0.37761 0.38174 0.38347 0.38710 0.39225 0.39748 0.40383 0.41522 0.42260 0.42520 0.42955 0.43639 0.44058 0.44287 0.44594 0.44983 0.45750 0.46427 0.47341 0.48365 0.48576 0.48691 0.49861 0.50490 0.50583 0.51903 0.52170 0.52505 0.53106 0.53438 0.54153 0.54293 0.54975 0.55847 0.56142 0.56729 0.57667 0.57763 0.58465 0.59087 0.59391 0.59948 0.61235 0.61707 0.62256 0.62658 0.63428 0.63645 0.64523 0.65013 0.65699 0.65807 0.66129 0.66250 0.67381 0.68714 0.69187 0.69494 0.69568 0.69932 0.70275 0.70641 0.71408 0.72203 0.72905 0.73166 0.73697 0.74451 0.74757 0.75255 0.75648 0.76347 0.77244 0.78822 0.79324 0.80363 0.80876 0.81290 0.81614 0.81880 0.82441 0.83643 0.83992 0.84650 0.85512 0.85840 0.86646 0.88320 0.88922 0.89533 0.90219 0.90549 0.91079 0.92420 0.92802 0.93049 0.93669 0.94596 0.94939 0.95291 0.96385 0.97279 0.98548 0.99479 1.00567 1.01029 1.01953 1.02413 1.02747 1.03412 1.04264 1.05373 1.05609 1.06825 1.07095 1.07495 1.07938 1.09092 1.09292 1.09704 1.10130 1.10845 1.11129 1.11784 1.12215 1.12656 1.13219 1.13535 1.13858 1.14676 1.15423 1.15910 1.16470 1.16884 1.17309 1.18030 1.18761 1.19231 1.19755 1.20172 1.21008 1.22301 1.22714 1.23125 1.23344 1.23604 1.24143 1.25224 1.26340 1.26956 1.27091 1.27767 1.28969 1.29937 1.30343 1.31400 1.31820 1.32853 1.33297 1.34020 1.34358 1.36477 1.37149 1.38191 1.38403 1.39518 1.40484 1.41119 1.41258 1.42051 1.43172 1.43844 1.44540 1.45450 1.46505 1.46763 1.47554 1.48529 1.48815 1.49462 1.50537 1.52296 1.53008 1.53651 1.54637 1.55139 1.55912 1.56362 1.56890 1.58142 1.58581 1.59375 1.59970 1.61123 1.61453 1.62946 1.63935 1.65036 1.66621 1.66936 1.67474 1.69641 1.70330 1.71131 1.71650 1.73743 1.74818 1.75417 1.77605 1.77854 1.80653 1.81463 1.81959 1.83464 1.84341 1.86670 1.88062 1.88484 1.88781 1.89766 1.91267 1.92127 1.92645 1.93860 1.94756 1.95318 1.96308 1.97196 1.97761 1.98196 2.00326 2.01124 2.02197 2.04882 2.04993 2.05580 2.06106 2.06859 2.08181 2.08663 2.09567 2.11160 2.11344 2.12168 2.13188 2.14157 2.16090 2.16779 2.17570 2.18324 2.18563 2.20600 2.21596 2.22048 2.23406 2.24210 2.25182 2.27756 2.28328 2.29237 2.31377 2.32432 2.33115 2.37442 2.38695 2.39131 2.40892 2.42887 2.43544 2.45610 2.47802 2.49286 2.50104 2.50897 2.52486 2.52668 2.53960 2.55356 2.56139 2.56667 2.58445 2.61407 2.62182 2.64462 2.64801 2.67837 2.69165 2.71017 2.72020 2.74400 2.75812 2.76173 2.77806 2.79239 2.81437 2.82976 2.84381 2.85136 2.87279 2.88361 2.89149 2.89758 2.90285 2.91119 2.92082 2.93847 2.94831 2.95992 2.97509 2.98058 2.98899 2.99944 3.01321 3.01690 3.02860 3.04099 3.04320 3.05981 3.07330 3.08221 3.08841 3.09728 3.11411 3.14323 3.15121 3.15445 3.15935 3.17713 3.19358 3.20281 3.21117 3.22845 3.23873 3.24686 3.26184 3.26814 3.27076 3.27987 3.28455 3.30395 3.31525 3.32210 3.33361 3.35689 3.36036 3.38996 3.39624 3.39997 3.40258 3.41229 3.42006 3.44518 3.45551 3.45901 3.46750 3.47840 3.49342 3.50266 3.50802 3.52918 3.53099 3.56308 3.57661 3.58666 3.59071 3.60299 3.61323 3.62045 3.63106 3.64335 3.65634 3.66892 3.69191 3.69834 3.72907 3.73801 3.74235 3.75505 3.76262 3.78459 3.80576 3.81939 3.84333 3.86134 3.87709 3.89642 3.90188 3.90775 3.93152 3.94190 3.96392 3.99597 3.99998 4.01364 4.01838 4.04242 4.06288 4.08460 4.08943 4.10821 4.12706 4.13542 4.15376 4.16502 4.18010 4.19485 4.21542 4.23136 4.24211 4.25179 4.26265 4.27006 4.28329 4.30172 4.32206 4.33217 4.34064 4.35011 4.35450 4.36601 4.37938 4.39245 4.40439 4.41483 4.43132 4.44520 4.46632 4.47668 4.50512 4.50941 4.51196 4.52657 4.53161 4.54014 4.55557 4.55785 4.57957 4.59239 4.60051 4.61909 4.62907 4.66416 4.67813 4.69872 4.70642 4.71646 4.74882 4.75358 4.76703 4.77557 4.80354 4.82035 4.82702 4.85063 4.89246 4.90729 4.91958 4.93080 4.93656 4.99371 5.01765 5.03134 5.04413 5.05240 5.06677 5.07488 5.09889 5.10462 5.12290 5.13413 5.13963 5.15083 5.15468 5.17377 5.18444 5.22718 5.24701 5.25323 5.26828 5.29737 5.31299 5.34014 5.34519 5.36959 5.41202 5.43425 5.47087 5.48806 5.49393 5.49946 5.57800 5.59368 5.61451 5.63001 5.64923 5.65959 5.71262 5.72141 5.72728 5.73511 5.75429 5.79447 5.82038 5.83390 5.85137 5.86813 5.87921 5.88988 5.90536 5.94970 5.99017 6.07063 6.14033 6.16305 6.17137 6.28535 6.31305 6.34127 6.39181 6.46951 6.48470 6.50276 6.60873 7.12892 7.15618 7.17331 7.21034 7.23490 7.29192 7.31178 7.32608 7.33560 7.35041 7.38290 7.38500 7.40483 7.42345 7.43388 7.46469 7.52187 7.54321 7.56120 7.57445 7.61478 7.64310 7.67317 7.73893 7.74922 7.80033 7.83330 7.88262 7.94800 7.95838 8.02339 8.05190 8.06476 8.11243 8.13995 8.18391 8.19725 8.22794 8.32591 8.33123 8.40931 8.43906 8.44751 8.64751 10.01504 10.16988 10.39561 10.40300 10.43704 10.49333 10.52484 10.54863 10.55579 10.58907 10.65414 10.68782 10.76078 10.81395 10.82816 10.93069 10.96674 10.97751 11.03248 11.16600 11.31554 11.33813 11.41053 11.49382 11.57481 11.72451 14.32120 14.35512 14.40571 14.42219 14.46025 14.46997 14.56040 14.59509 14.60514 14.66141 14.82493 14.89315 15.09701 15.12240 15.43477 17.45370 17.94245 17.95361 24.28809 24.33900 24.37349 24.39262 24.50963 24.71361 25.21429 25.55440 25.95609 26.43308 28.00250 36.04866 36.15701 36.18933 36.27329 36.29038 50.21219 50.32217 50.44584 189.59261 216.03081 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H -0.379186 -0.174168 -0.697322 -0.618617 -0.549862 -0.628570 -0.746068 -0.722060 -0.757148 0.484010 0.277616 1.662590 -0.394779 0.357599 1.001515 -0.191875 -0.277566 0.532862 0.182933 0.176609 0.196610 0.190271 0.177945 0.180764 0.166459 0.181396 0.166827 0.201215 -0.00000 -8.3707 -12.3694 -0.9107 14.9633 -113.0982 -133.9111 -108.7251 -4.6603 10.4255 -7.5885 5.4800 -15.3330 9.8530 -4.6603 10.4255 -7.5885 -104.0418 -98.9264 -3.7413 -16.9449 7.9135 -58.8309 -22.0909 -19.8498 -8.9831 11.8477 -4267.2765 -1798.3323 -778.4423 -145.9830 83.4717 11.9664 -79.2608 18.1214 -10.3207 -1015.1972 -783.1254 -400.3085 -28.5246 4.7374 29.7135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 VALENTIN 2023-05-19T00:00:00.000 0 Single Point Thiamethoxam/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9463757 RMSD=2.809e-09 Dipole=0.4392844,5.8080771,0.854559 Quadrupole=2.8725073,-10.1818113,7.309304,6.7715519,-8.2147184,-2.8308606 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.7940436359 -1.6919703336 -1.6385260241 0 -2.1194458041 0.3198666292 -0.1403240246 0 1.9497588075 3.2959880738 0.362430947 0 1.9511762939 -2.8051464792 0.0372626385 0 1.1809090176 -1.2710197684 -1.3103596234 0 0.9130482157 1.2903583565 1.0643204057 0 2.5880188516 1.2246928668 -0.5350383851 0 2.0131348569 -0.7186622549 0.7093272285 0 -2.0400024045 -2.2278735654 0.3017084354 0 1.7174070699 -1.6011231208 -0.2204147818 0 0.7758201401 2.7544027258 0.9191455618 0 1.817538319 0.6014310262 0.3554422837 0 -0.1085430459 0.6017304184 1.8809404865 0 2.2881682336 2.6299216378 -0.8385968374 0 -1.0217054952 -0.2809101853 1.0858217042 0 3.600769715 0.5426103824 -1.3429484698 0 -1.1342942923 -1.6352654521 1.1592247949 0 -2.6075022583 -1.328341577 -0.4293974951 0 -0.0979572953 2.9791523239 0.2976716647 0 0.6553829323 3.1918982195 1.9090150613 0 -0.6690993813 1.3833622541 2.3950513662 0 0.3785048548 -0.0060939701 2.6433884528 0 3.1827222555 3.0997910191 -1.2386503496 0 1.4675559247 2.6901786005 -1.5608553751 0 3.1795407789 0.2298554654 -2.3001329533 0 3.9805645511 -0.3275126841 -0.8116318846 0 4.4255965529 1.2335088285 -1.5152913588 0 -0.5582647684 -2.2550342402 1.8313701784