Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Omethoate CONF6 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 56 56 352 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO4PS)] C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 201.0965609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-1.1095,-.7393;1.1844,.4988,.276;1.5231,1.5036,-.9199;2.6346,.0592,.745;.3613,1.0091,1.3895;-3.1477,-1.5927,-.3867;-2.3958,.2296,.7183;-.9229,-1.6716,.4805;-2.2739,-1.0149,.2235;.469,2.212,-1.5669;3.6062,-.4806,-.1424;-3.5841,1.0109,.4925;-1.0201,-2.7433,.3214;-.5528,-1.4997,1.4901;-1.5948,.6598,1.1606;.0241,2.9466,-.8959;-.3084,1.5324,-1.9229;.9077,2.7238,-2.4195;4.4487,-.794,.4685;3.9449,.2651,-.8616;3.2167,-1.3494,-.6775;-3.5162,1.925,1.0777;-4.4766,.4688,.8026;-3.7074,1.281,-.5586; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246004/Gau-1642278.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246004/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF6/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Omethoate CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0888 1.8305 1.5982 1.5863 1.4757 1.4254 1.4222 1.2123 1.3448 1.4399 1.0111 1.524 1.0877 1.089 1.0899 1.0922 1.0869 1.0868 1.0899 1.0922 1.0875 1.0893 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.1525 102.0024 107.9558 113.7268 101.6393 117.7365 112.4978 119.6961 123.0385 121.283 118.8724 119.4397 110.9588 105.4164 109.7848 108.7015 112.9237 108.7506 124.1171 121.2303 114.6519 110.9379 111.4099 106.9532 109.242 109.2922 108.944 106.7593 111.3694 111.3466 109.104 108.8038 109.3731 108.6719 111.1915 112.2202 108.4405 108.4897 107.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -145.9797 107.4186 -18.1597 92.9704 -149.5266 -32.5543 73.1207 -175.4358 -52.0884 52.8884 -53.9661 179.1902 68.2578 -53.6826 -172.6345 -173.5357 67.4605 -54.9081 -3.2601 176.4429 -175.9145 3.7885 173.2003 53.917 -66.8226 -14.1862 -133.4695 105.7908 98.2934 -81.4191 -17.1866 163.1009 -137.9588 42.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 A 352 A 556 364 1048.4927677610 24 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= 352 RedAO= T EigKep= 2.49D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00166 0.00340 0.00597 0.00973 0.01193 0.01664 0.02338 0.03151 0.03590 0.04975 0.06993 0.07494 0.07755 0.07788 0.10257 0.10296 0.10691 0.10761 0.11689 0.12360 0.12732 0.14451 0.15030 0.15846 0.15880 0.15911 0.15994 0.16008 0.16038 0.16116 0.16295 0.16420 0.17113 0.20442 0.21362 0.21807 0.22341 0.23245 0.24152 0.24528 0.25345 0.26420 0.26887 0.30291 0.34410 0.34556 0.34621 0.34801 0.34831 0.34909 0.35062 0.35099 0.35152 0.35177 0.35259 0.37815 0.40699 0.41907 0.46032 0.50303 0.52813 0.56549 0.79984 0.88053 0.98756 -2.79508073e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.00147 3.51359 3.03950 3.01668 2.80355 2.73382 2.73018 2.31247 2.55572 2.74760 1.92000 2.89219 2.05586 2.05954 2.06217 2.06480 2.05567 2.05576 2.06197 2.06544 2.06014 2.06130 2.06999 1.74252 1.79121 1.90470 1.97893 1.76968 2.04225 1.95840 2.10095 2.14807 2.11183 2.06720 2.08482 1.96097 1.83284 1.90227 1.88247 1.96407 1.91634 2.16637 2.10502 2.01168 1.92028 1.92589 1.84951 1.92228 1.92460 1.92016 1.84638 1.92111 1.92440 1.92616 1.91841 1.92597 1.89984 1.91730 1.94915 1.90901 1.90556 1.88266 -2.70665 1.70939 -0.48737 1.63282 -2.60877 -0.55640 1.35148 -2.96270 -0.82676 0.99360 -0.88817 -3.08104 1.07524 -1.04940 -3.12752 -3.11183 1.09044 -1.03840 -0.07674 3.08139 -3.00715 0.15097 2.91579 0.82594 -1.26221 -0.43908 -2.52894 1.66610 1.72659 -1.43090 -0.28513 2.84056 -2.40153 0.72416 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00013 0.00005 0.00001 -0.00010 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00005 -0.00003 0.00002 -0.00010 0.00008 -0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00003 -0.00000 -0.00001 -0.00003 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00010 0.00005 0.00005 -0.00001 0.00001 -0.00019 -0.00022 -0.00025 -0.00006 -0.00008 -0.00010 0.00069 0.00066 0.00071 0.00000 0.00005 0.00005 0.00011 0.00012 0.00015 -0.00001 -0.00003 0.00000 0.00018 0.00023 -0.00002 0.00003 -0.00137 -0.00137 -0.00135 -0.00116 -0.00117 -0.00115 0.00021 0.00016 0.00023 0.00018 0.00022 0.00017 -0.00008 -0.00003 -0.00002 0.00004 -0.00000 0.00002 0.00003 0.00000 -0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00005 -0.00000 -0.00003 -0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00000 -0.00003 -0.00005 -0.00003 0.00012 0.00014 0.00013 -0.00013 -0.00009 -0.00011 -0.00011 -0.00013 -0.00012 0.00020 0.00019 0.00019 0.00014 0.00017 0.00015 -0.00007 -0.00008 -0.00018 -0.00018 -0.00008 -0.00007 -0.00010 0.00003 0.00004 0.00002 0.00011 0.00011 0.00007 0.00008 0.00011 0.00011 0.00005 0.00002 -0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00012 0.00003 0.00005 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00005 0.00002 -0.00004 0.00001 -0.00022 -0.00026 -0.00029 0.00006 0.00006 0.00003 0.00055 0.00057 0.00060 -0.00010 -0.00007 -0.00007 0.00031 0.00031 0.00033 0.00013 0.00014 0.00015 0.00010 0.00016 -0.00020 -0.00015 -0.00145 -0.00145 -0.00145 -0.00113 -0.00113 -0.00113 0.00032 0.00027 0.00030 0.00025 0.00033 0.00029 4.00152 3.51361 3.03949 3.01663 2.80354 2.73384 2.73019 2.31249 2.55571 2.74760 1.92001 2.89220 2.05586 2.05955 2.06216 2.06481 2.05567 2.05576 2.06198 2.06544 2.06014 2.06128 2.07000 1.74252 1.79116 1.90472 1.97895 1.76973 2.04222 1.95840 2.10083 2.14810 2.11188 2.06723 2.08480 1.96096 1.83286 1.90226 1.88246 1.96410 1.91631 2.16638 2.10498 2.01170 1.92027 1.92589 1.84953 1.92227 1.92461 1.92013 1.84639 1.92110 1.92440 1.92616 1.91842 1.92597 1.89986 1.91723 1.94920 1.90903 1.90552 1.88267 -2.70687 1.70913 -0.48766 1.63288 -2.60871 -0.55637 1.35203 -2.96212 -0.82616 0.99350 -0.88824 -3.08111 1.07555 -1.04909 -3.12719 -3.11170 1.09059 -1.03825 -0.07663 3.08154 -3.00735 0.15082 2.91434 0.82449 -1.26366 -0.44022 -2.53007 1.66497 1.72691 -1.43063 -0.28483 2.84082 -2.40119 0.72445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001724 0.000547 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.361038e-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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1175 1.8593 1.6084 1.5964 1.4836 1.4467 1.4447 1.2237 1.3524 1.454 1.016 1.5305 1.0879 1.0899 1.0913 1.0926 1.0878 1.0879 1.0911 1.093 1.0902 1.0908 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.8391 102.6287 109.1316 113.3845 101.3953 117.0123 112.2081 120.3755 123.0752 120.9989 118.4421 119.4511 112.355 105.0137 108.9918 107.8577 112.5332 109.7983 124.1239 120.6087 115.2606 110.0237 110.3452 105.9693 110.1385 110.2716 110.0169 105.7895 110.0716 110.26 110.3609 109.9168 110.3501 108.8528 109.8531 111.6778 109.3784 109.1803 107.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 -155.0794 97.9408 -27.924 93.554 -149.4716 -31.8793 77.4339 -169.75 -47.3698 56.929 -50.8884 -176.5307 61.6068 -60.1261 -179.1936 -178.2947 62.4778 -59.4958 -4.3968 176.5504 -172.297 8.6501 167.0624 47.3227 -72.3193 -25.1576 -144.8973 95.4607 98.9265 -81.9845 -16.3366 162.7524 -137.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0237309240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3209,-1.1095,-.7393;1.1844,.4988,.276;1.5231,1.5036,-.9199;2.6346,.0592,.745;.3613,1.0091,1.3895;-3.1477,-1.5927,-.3867;-2.3958,.2296,.7183;-.9229,-1.6716,.4805;-2.2739,-1.0149,.2235;.469,2.212,-1.5669;3.6062,-.4806,-.1424;-3.5841,1.0109,.4925;-1.0201,-2.7433,.3214;-.5528,-1.4997,1.4901;-1.5948,.6598,1.1606;.0241,2.9466,-.8959;-.3083,1.5324,-1.9229;.9077,2.7238,-2.4195;4.4487,-.794,.4685;3.9449,.2651,-.8616;3.2167,-1.3494,-.6775;-3.5162,1.925,1.0778;-4.4766,.4688,.8026;-3.7074,1.281,-.5586; 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1.1831507 0.4519948 0.3996032 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 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= 352 RedAO= T EigKep= 2.42D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 1.30969528e+00 5.54817305e-01 -3.51766337e-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 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001181477 -0.006862802 -0.010155614 0.000575679 -0.003403149 0.001723416 0.007819166 0.000825522 0.000190346 0.000276092 0.003396791 0.007183997 -0.005576202 0.004227774 0.005503760 -0.012286085 -0.008113111 -0.008709839 0.001978251 0.003159827 0.003311665 -0.001229555 -0.004793690 0.005218517 0.009575973 0.000687601 0.006135656 -0.008106157 0.007867390 -0.007488994 0.011010054 -0.005345499 -0.006659812 -0.006140691 0.006059783 0.000324160 -0.001256136 -0.000223137 -0.001023166 0.000300226 0.001453510 0.000542277 0.002720065 0.001034341 0.001400568 0.000243082 0.000654241 0.002216480 0.000051044 -0.001750944 0.000262328 0.001616319 0.000291270 -0.000607203 0.000455896 -0.000082547 0.001869216 -0.001182767 0.002578290 -0.000453680 -0.001513856 -0.000844226 0.000197934 0.000239517 0.001875378 0.001184591 -0.001006159 -0.002074228 0.000100190 0.000254766 -0.000618385 -0.002266792 0.012286085 0.004378554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.27557161786 -1293.27557234223 -0.000000724367 -1293.27557233834 0.000000003883 -1293.27557235292 -0.000000014578 -1293.27557235312 -0.000000000194 -1293.27557235325 -0.000000000133 -1293.27557235324 0.000000000008 -1293.27557235 7 1.290107857474e+03 -5.126498714655e+03 1.508020696065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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) PT35181S 2024-05-16T19:49:04.000 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.218060 -0.021681 -0.221108 -0.034498 -0.281054 -0.353705 -0.182338 -0.516583 -0.091605 -0.271227 -0.280011 -0.261379 0.232551 0.244561 0.329389 0.180050 0.182385 0.163988 0.167051 0.176386 0.172313 0.136314 0.160081 0.152058 -0.00000 -88.87639 -77.20522 -19.18060 -19.17799 -19.11269 -19.08784 -14.33273 -10.27368 -10.25026 -10.24865 -10.22530 -10.19951 -7.96295 -6.68734 -5.92652 -5.92309 -5.91696 -4.84978 -4.84892 -4.84776 -1.11008 -1.06215 -1.03974 -1.00073 -0.92167 -0.81398 -0.75602 -0.72763 -0.72043 -0.67710 -0.59700 -0.57907 -0.54569 -0.52167 -0.51214 -0.50225 -0.48550 -0.48343 -0.46874 -0.46395 -0.45327 -0.43204 -0.42376 -0.41195 -0.40135 -0.39140 -0.38602 -0.37346 -0.35834 -0.34505 -0.33995 -0.32983 -0.31621 -0.28495 -0.25838 -0.25383 -0.03005 -0.01938 -0.00323 0.00183 0.01178 0.01893 0.02202 0.03163 0.03764 0.04175 0.04713 0.05099 0.05350 0.05853 0.06514 0.06762 0.07222 0.07524 0.08197 0.08868 0.09283 0.09552 0.10401 0.10659 0.11345 0.11409 0.11783 0.12234 0.12968 0.13761 0.14236 0.14453 0.15106 0.15842 0.16531 0.16985 0.17896 0.18634 0.19164 0.19758 0.20015 0.20361 0.20902 0.21177 0.21366 0.22663 0.23142 0.23406 0.24023 0.25488 0.26035 0.26226 0.26718 0.27606 0.27941 0.28936 0.29219 0.30052 0.30376 0.30822 0.31098 0.31901 0.32477 0.32983 0.33056 0.33384 0.35092 0.35445 0.36590 0.36857 0.37756 0.37909 0.39247 0.40342 0.41476 0.42426 0.43196 0.43619 0.45345 0.46890 0.47470 0.48446 0.50545 0.50871 0.51981 0.53995 0.54620 0.55740 0.56396 0.57835 0.58069 0.60165 0.61556 0.63409 0.63513 0.63652 0.65343 0.66109 0.67120 0.67883 0.68632 0.69425 0.70125 0.71284 0.71757 0.72224 0.75457 0.77545 0.78285 0.80212 0.83753 0.84938 0.88193 0.88656 0.89596 0.90343 0.92099 0.92970 0.94673 0.97292 0.98863 0.99726 1.01572 1.04349 1.06396 1.07487 1.08325 1.10457 1.10921 1.11406 1.13747 1.14643 1.16197 1.18046 1.19189 1.20136 1.20335 1.21910 1.22934 1.23356 1.25286 1.27843 1.29186 1.34085 1.35115 1.37149 1.41086 1.42615 1.43080 1.46288 1.50192 1.51496 1.52101 1.53294 1.53362 1.54996 1.55309 1.56036 1.56348 1.57440 1.59281 1.61881 1.62893 1.63990 1.64768 1.65519 1.67091 1.67221 1.67973 1.68533 1.70792 1.71600 1.73775 1.75672 1.77715 1.78352 1.79456 1.82592 1.85312 1.86302 1.87348 1.89693 1.92584 1.93814 1.96447 1.98420 1.99866 2.05351 2.08107 2.09088 2.10623 2.12421 2.14617 2.15064 2.16564 2.17152 2.22597 2.30271 2.35626 2.40319 2.41610 2.43113 2.45926 2.46518 2.47598 2.47717 2.48171 2.49959 2.50314 2.52306 2.53915 2.55592 2.57471 2.59221 2.60997 2.61454 2.63348 2.67778 2.72833 2.75347 2.75812 2.80144 2.81440 2.83526 2.84041 2.86180 2.86989 2.88558 2.91088 2.92318 2.94144 2.94571 2.95013 2.97228 2.99688 3.01613 3.06009 3.07227 3.07867 3.09520 3.10871 3.18834 3.21523 3.23138 3.36375 3.39210 3.40536 3.56994 3.57287 3.63511 3.75512 3.75847 3.76204 3.78941 3.79327 3.80322 3.83755 3.87960 3.95732 3.97664 4.00566 4.12959 4.86574 4.94345 4.97250 4.99020 5.01518 5.04718 5.09107 5.10269 5.14420 5.23881 5.26449 5.45053 5.47111 5.78042 7.26219 7.94564 13.93382 13.94795 14.07863 17.33555 17.44873 17.46961 23.82233 23.86740 23.88019 23.88664 23.93093 35.60579 49.86691 49.87479 49.91311 50.02725 163.37223 189.13731 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.251399 -0.073658 -0.232448 -0.055167 -0.311390 -0.353948 -0.190600 -0.474368 -0.122882 -0.236075 -0.262767 -0.258831 0.232980 0.238460 0.344394 0.181604 0.180490 0.165094 0.169756 0.180202 0.176990 0.137196 0.162961 0.150605 -0.00000 1.56880548e+00 5.15064226e-01 -2.77644737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9875 1.3092 -0.7057 4.2558 -89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443 -2.8146 8.3069 -5.4923 -9.6829 -9.6690 -6.8443 89.3479 14.9230 -4.4784 11.8412 19.2624 24.3490 5.5754 6.1626 -3.7616 -1.0664 -2574.6149 -809.9835 -458.6673 -179.9946 -76.0642 19.2269 -23.2630 -7.5355 -17.3540 -551.3982 -522.2565 -206.6272 -30.3190 -19.2789 0.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2755724 6.414E-9 6.909E-6 -0.4815558,1.4807715,-0.9992157,-9.6712158,-5.0167812,-6.211404 C01 [X(C5H12N1O4P1S1)] 1.419355 0.7110567 -0.532314 -0.000003454 0.000008504 0.000000438 -0.000002446 -0.000002362 -0.000008886 0.000006531 -0.000014656 0.000008051 -0.000008065 0.000015905 0.000012019 0.000005544 -0.000003311 -0.000007903 -0.000011110 -0.000008256 0.000002218 -0.000009244 -0.000003631 -0.000014331 0.000007038 -0.000001713 -0.000005967 0.000005455 0.000019586 0.000004432 -0.000009754 0.000006349 0.000001906 0.000005223 -0.000014941 -0.000011675 0.000018349 -0.000011929 0.000004976 0.000000798 -0.000001382 0.000005200 0.000002568 -0.000005390 0.000005082 0.000001441 0.000003205 0.000008161 0.000001174 0.000001228 0.000000603 -0.000002468 0.000000046 0.000000136 -0.000001698 -0.000000837 -0.000004170 0.000002480 -0.000000313 -0.000001926 0.000001056 0.000002325 -0.000001748 -0.000000860 0.000000763 -0.000001329 -0.000000916 0.000002737 0.000003031 -0.000003359 0.000001663 0.000002633 -0.000004284 0.000006410 -0.000000951 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2368,-1.0818,-.884;1.1404,.5352,.142;1.6316,1.4841,-1.0603;2.5342,.0536,.7533;.2601,1.1477,1.1672;-3.2364,-1.6705,-.2501;-2.4627,.1853,.8179;-.9375,-1.6752,.4297;-2.3289,-1.053,.2908;.6854,2.322,-1.7643;3.5953,-.5085,-.05;-3.7093,.9227,.6905;-1.0323,-2.7456,.2603;-.495,-1.4941,1.4091;-1.628,.6669,1.14;.234,3.037,-1.0745;-.0895,1.7098,-2.232;1.2582,2.8445,-2.5273;4.3907,-.7638,.6469;3.947,.2279,-.7743;3.246,-1.4087,-.5622;-3.6843,1.7766,1.3678;-4.5495,.278,.9517;-3.8652,1.2799,-.3332; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization Omethoate CONF6 gas EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2368,-1.0818,-.884;1.1404,.5352,.142;1.6316,1.4841,-1.0603;2.5342,.0536,.7533;.2601,1.1477,1.1672;-3.2364,-1.6705,-.2501;-2.4627,.1853,.8179;-.9375,-1.6752,.4297;-2.3289,-1.053,.2908;.6854,2.322,-1.7643;3.5953,-.5085,-.05;-3.7093,.9227,.6905;-1.0323,-2.7456,.2603;-.495,-1.4941,1.4091;-1.628,.6669,1.14;.234,3.037,-1.0745;-.0895,1.7098,-2.232;1.2582,2.8445,-2.5273;4.3907,-.7638,.6469;3.947,.2279,-.7743;3.246,-1.4087,-.5622;-3.6843,1.7766,1.3678;-4.5495,.278,.9517;-3.8652,1.2799,-.3332; Optimization Omethoate CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF6/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 1 1 2 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1175 1.8593 1.6084 1.5964 1.4836 1.4467 1.4447 1.2237 1.3524 1.454 1.016 1.5305 1.0879 1.0899 1.0913 1.0926 1.0878 1.0879 1.0911 1.093 1.0902 1.0908 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 3 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.8391 102.6287 109.1316 113.3845 101.3953 117.0123 112.2081 120.3755 123.0752 120.9989 118.4421 119.4511 112.355 105.0137 108.9918 107.8577 112.5332 109.7983 124.1239 120.6087 115.2606 110.0237 110.3452 105.9693 110.1385 110.2716 110.0169 105.7895 110.0716 110.26 110.3609 109.9168 110.3501 108.8528 109.8531 111.6778 109.3784 109.1803 107.8687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 -155.0794 97.9408 -27.924 93.554 -149.4716 -31.8793 77.4339 -169.75 -47.3698 56.929 -50.8884 -176.5307 61.6068 -60.1261 -179.1936 -178.2947 62.4778 -59.4958 -4.3968 176.5504 -172.297 8.6501 167.0624 47.3227 -72.3193 -25.1576 -144.8973 95.4607 98.9265 -81.9845 -16.3366 162.7524 -137.5975 41.4915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00154 0.00179 0.00267 0.00305 0.00792 0.00828 0.00872 0.01637 0.03244 0.04395 0.05024 0.06043 0.06090 0.07088 0.08493 0.08521 0.08567 0.08594 0.08795 0.11212 0.11438 0.11660 0.12003 0.12857 0.12957 0.13240 0.13729 0.14354 0.14579 0.15634 0.16983 0.17166 0.17623 0.18165 0.18656 0.18780 0.18874 0.19017 0.19223 0.19811 0.21064 0.21417 0.24695 0.31298 0.32045 0.32485 0.32889 0.33463 0.33518 0.33865 0.34151 0.34191 0.34270 0.34298 0.34821 0.35138 0.35711 0.37516 0.37799 0.39922 0.43033 0.47656 0.60791 0.71420 0.79578 Angle between quadratic step and forces= 75.44 degrees. 1 2 3 0.00139347 0.00000132 0.00000000 0.00000120 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.00147 3.51359 3.03950 3.01668 2.80355 2.73382 2.73018 2.31247 2.55572 2.74760 1.92000 2.89219 2.05586 2.05954 2.06217 2.06480 2.05567 2.05576 2.06197 2.06544 2.06014 2.06130 2.06999 1.74252 1.79121 1.90470 1.97893 1.76968 2.04225 1.95840 2.10095 2.14807 2.11183 2.06720 2.08482 1.96097 1.83284 1.90227 1.88247 1.96407 1.91634 2.16637 2.10502 2.01168 1.92028 1.92589 1.84951 1.92228 1.92460 1.92016 1.84638 1.92111 1.92440 1.92616 1.91841 1.92597 1.89984 1.91730 1.94915 1.90901 1.90556 1.88266 -2.70665 1.70939 -0.48737 1.63282 -2.60877 -0.55640 1.35148 -2.96270 -0.82676 0.99360 -0.88817 -3.08104 1.07524 -1.04940 -3.12752 -3.11183 1.09044 -1.03840 -0.07674 3.08139 -3.00715 0.15097 2.91579 0.82594 -1.26221 -0.43908 -2.52894 1.66610 1.72659 -1.43090 -0.28513 2.84056 -2.40153 0.72416 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00007 0.00002 -0.00003 -0.00005 0.00001 0.00005 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00011 0.00008 0.00001 0.00008 -0.00002 -0.00004 -0.00016 -0.00004 0.00014 0.00006 -0.00003 0.00005 0.00007 0.00003 -0.00003 -0.00003 -0.00009 0.00004 -0.00007 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00005 -0.00005 -0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00007 0.00008 -0.00000 -0.00009 0.00002 -0.00089 -0.00096 -0.00098 0.00030 0.00034 0.00029 0.00092 0.00100 0.00100 -0.00024 -0.00018 -0.00019 0.00178 0.00179 0.00182 0.00047 0.00050 0.00050 0.00020 0.00027 -0.00072 -0.00065 -0.00252 -0.00252 -0.00255 -0.00158 -0.00158 -0.00161 0.00098 0.00092 0.00088 0.00082 0.00103 0.00097 -0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00006 0.00007 0.00002 -0.00003 -0.00005 0.00001 0.00005 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00011 0.00008 0.00001 0.00008 -0.00002 -0.00004 -0.00016 -0.00004 0.00014 0.00006 -0.00003 0.00005 0.00007 0.00003 -0.00003 -0.00003 -0.00009 0.00004 -0.00007 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00005 -0.00005 -0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00007 0.00008 -0.00000 -0.00009 0.00002 -0.00089 -0.00096 -0.00098 0.00030 0.00034 0.00029 0.00092 0.00100 0.00100 -0.00024 -0.00018 -0.00019 0.00178 0.00179 0.00182 0.00047 0.00050 0.00050 0.00020 0.00027 -0.00072 -0.00065 -0.00252 -0.00252 -0.00255 -0.00158 -0.00158 -0.00161 0.00098 0.00092 0.00088 0.00082 0.00103 0.00097 4.00139 3.51358 3.03947 3.01669 2.80354 2.73388 2.73024 2.31250 2.55569 2.74755 1.92002 2.89224 2.05586 2.05956 2.06216 2.06481 2.05567 2.05577 2.06198 2.06543 2.06016 2.06129 2.07002 1.74252 1.79110 1.90478 1.97894 1.76977 2.04223 1.95837 2.10079 2.14803 2.11197 2.06727 2.08478 1.96102 1.83290 1.90230 1.88245 1.96404 1.91625 2.16642 2.10495 2.01170 1.92021 1.92593 1.84953 1.92229 1.92465 1.92011 1.84637 1.92107 1.92441 1.92615 1.91844 1.92599 1.89990 1.91723 1.94923 1.90901 1.90546 1.88268 -2.70753 1.70843 -0.48835 1.63313 -2.60843 -0.55611 1.35240 -2.96170 -0.82576 0.99336 -0.88835 -3.08123 1.07703 -1.04761 -3.12570 -3.11136 1.09095 -1.03789 -0.07654 3.08165 -3.00787 0.15032 2.91327 0.82342 -1.26476 -0.44067 -2.53051 1.66450 1.72757 -1.42998 -0.28425 2.84138 -2.40049 0.72514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.005710 0.001394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.986277e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1035.1177118609 24 24 24 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 -0.0231230990 0.000000 2.117487 0.000000 2.925760 1.608436 0.000000 3.041020 1.596359 2.479928 0.000000 3.029593 1.483575 2.637353 2.557279 0.000000 3.579390 4.916877 5.857120 6.105702 4.709254 0.000000 3.433570 3.682606 4.688068 4.999032 2.908954 2.276699 0.000000 1.859312 3.047350 4.336049 3.891819 3.153865 2.397301 2.436801 0.000000 2.822066 3.818474 4.893666 5.008836 3.509183 1.223709 1.352428 1.530480 0.000000 3.544201 2.652014 1.446675 3.860249 3.186392 5.797732 4.598263 4.839871 4.969892 0.000000 3.507646 2.674504 2.974468 1.444747 3.917665 6.932743 6.159062 4.705072 5.958953 4.406580 0.000000 4.697716 4.895912 5.648450 6.303950 4.004217 2.798806 1.453967 3.807816 2.443060 5.224637 7.480200 0.000000 2.385078 3.936828 5.170188 4.560565 4.201289 2.504876 3.308618 1.087914 2.132394 5.720997 5.149338 4.561557 0.000000 2.442079 2.897973 4.414731 3.464298 2.758281 3.209287 2.653632 1.089861 2.192850 5.101569 4.453150 4.085252 1.781728 0.000000 3.260642 2.945741 4.016734 4.224873 1.948609 3.159528 1.016021 2.542885 2.042117 4.065227 5.484590 2.144528 3.574015 2.454820 0.000000 4.123114 2.925723 2.089213 4.187104 2.931698 5.906277 4.357257 5.083208 5.016000 1.091251 4.991834 4.809818 6.068223 5.218258 3.740100 0.000000 3.117132 2.920265 2.094250 4.305646 3.463018 5.025772 4.154372 4.388846 4.360375 1.092645 4.822844 4.718409 5.191492 4.866952 3.850348 1.790456 0.000000 4.377103 3.531499 2.035223 4.492129 4.186193 6.765589 5.666346 5.830288 5.999969 1.087813 4.779294 6.222795 6.653310 6.114920 5.149891 1.787943 1.786313 0.000000 4.438400 3.536505 3.947158 2.031271 4.581051 7.733027 6.920890 5.409961 6.735256 5.391162 1.087863 8.273763 5.786714 4.998384 6.206019 5.889542 5.871845 5.736491 0.000000 3.936060 2.968348 2.649709 2.088048 4.267127 7.448518 6.604633 5.378635 6.493246 4.000392 1.091150 7.826014 5.891146 5.240551 5.910832 4.665541 4.540271 4.141139 1.788871 0.000000 3.043928 2.950966 3.349993 2.091774 4.294319 6.495208 6.085592 4.307744 5.650996 4.681782 1.092984 7.441771 4.557169 4.229401 5.564272 5.394257 4.861944 5.089406 1.785539 1.792957 0.000000 5.349367 5.130369 5.851447 6.481907 3.999223 3.834178 2.080121 4.509891 3.317147 5.403837 7.760405 1.090177 5.358144 4.568475 2.347656 4.786028 5.087797 6.382822 8.495746 8.076075 7.867590 0.000000 5.303523 5.752919 6.611212 7.089972 4.892323 2.639178 2.093101 4.139254 2.671923 6.241645 8.243739 1.090791 4.689426 4.448447 2.953198 5.882062 5.663714 7.240127 9.005796 8.670137 8.118236 1.779733 0.000000 4.765242 5.082952 5.548454 6.605809 4.391709 3.017835 2.119083 4.229148 2.862152 4.882843 7.677121 1.095390 4.958055 4.699943 2.747938 4.521112 4.248131 5.788933 8.561382 7.895063 7.605923 1.781301 1.767186 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1944,-1.0349,-.974;1.2189,.2343,.3762;1.9967,1.2407,-.6084;2.4336,-.5689,1.0301;.3336,.8428,1.3995;-3.3788,-1.0798,-.7683;-2.4479,.4392,.6493;-1.2084,-1.5892,.1131;-2.4543,-.7162,-.0538;1.2891,2.3243,-1.2548;3.4779,-1.1919,.2498;-3.5346,1.3971,.5255;-1.4542,-2.5909,-.2328;-.8622,-1.6299,1.1457;-1.5907,.7142,1.1202;.8804,3.0036,-.5049;.4867,1.932,-1.8842;2.0256,2.8389,-1.8681;4.1328,-1.6803,.9681;4.0277,-.4351,-.3119;3.0511,-1.9341,-.4296;-3.4526,2.1287,1.3296;-4.493,.8819,.6012;-3.5078,1.9172,-.4382; 1.1831507 0.4519948 0.3996032 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= 352 RedAO= T EigKep= 2.42D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27557235326 -1293.27557235 1 1.290107857264e+03 -5.126498712775e+03 1.508020694396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1957706771. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.21D-14 1.33D-09 XBig12= 1.00D+02 2.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.21D-14 1.33D-09 XBig12= 1.91D+01 4.95D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 1.71D-01 4.30D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 7.05D-04 2.75D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 2.49D-06 1.49D-04. 58 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 3.48D-09 5.65D-06. 19 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 4.27D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 4.84D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 440 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.879 -0.807 121.868 1.350 5.034 103.623 184.617 8.579 172.471 5.261 18.018 168.973 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9949.800S 2024-05-16T19:56:22.000 -88.87639 -77.20522 -19.18060 -19.17799 -19.11269 -19.08784 -14.33273 -10.27368 -10.25026 -10.24865 -10.22530 -10.19951 -7.96295 -6.68734 -5.92652 -5.92309 -5.91696 -4.84978 -4.84892 -4.84776 -1.11008 -1.06215 -1.03974 -1.00073 -0.92167 -0.81398 -0.75602 -0.72763 -0.72043 -0.67710 -0.59700 -0.57907 -0.54569 -0.52167 -0.51214 -0.50225 -0.48550 -0.48343 -0.46874 -0.46395 -0.45327 -0.43204 -0.42376 -0.41195 -0.40135 -0.39140 -0.38602 -0.37346 -0.35834 -0.34505 -0.33995 -0.32983 -0.31621 -0.28495 -0.25838 -0.25383 -0.03005 -0.01938 -0.00323 0.00183 0.01178 0.01893 0.02202 0.03163 0.03764 0.04175 0.04713 0.05100 0.05350 0.05853 0.06514 0.06762 0.07222 0.07524 0.08197 0.08868 0.09283 0.09552 0.10401 0.10659 0.11345 0.11409 0.11783 0.12234 0.12968 0.13761 0.14236 0.14453 0.15106 0.15842 0.16531 0.16985 0.17896 0.18634 0.19164 0.19758 0.20015 0.20361 0.20902 0.21177 0.21366 0.22663 0.23142 0.23406 0.24023 0.25488 0.26035 0.26226 0.26718 0.27606 0.27941 0.28936 0.29219 0.30052 0.30376 0.30822 0.31098 0.31901 0.32477 0.32983 0.33056 0.33384 0.35092 0.35445 0.36590 0.36857 0.37756 0.37909 0.39247 0.40342 0.41476 0.42426 0.43196 0.43619 0.45345 0.46890 0.47470 0.48446 0.50545 0.50871 0.51981 0.53995 0.54620 0.55740 0.56396 0.57835 0.58069 0.60165 0.61556 0.63409 0.63513 0.63652 0.65343 0.66109 0.67120 0.67883 0.68632 0.69425 0.70125 0.71284 0.71757 0.72224 0.75457 0.77545 0.78285 0.80212 0.83753 0.84938 0.88193 0.88656 0.89596 0.90343 0.92099 0.92970 0.94673 0.97292 0.98863 0.99726 1.01572 1.04349 1.06396 1.07487 1.08325 1.10457 1.10921 1.11406 1.13747 1.14643 1.16197 1.18046 1.19189 1.20136 1.20335 1.21910 1.22934 1.23356 1.25286 1.27843 1.29186 1.34085 1.35115 1.37149 1.41086 1.42615 1.43080 1.46288 1.50192 1.51496 1.52101 1.53294 1.53362 1.54996 1.55309 1.56036 1.56348 1.57440 1.59281 1.61881 1.62893 1.63990 1.64768 1.65519 1.67091 1.67221 1.67973 1.68533 1.70792 1.71600 1.73775 1.75672 1.77715 1.78352 1.79456 1.82592 1.85312 1.86302 1.87348 1.89693 1.92584 1.93814 1.96447 1.98420 1.99866 2.05351 2.08107 2.09088 2.10623 2.12421 2.14617 2.15064 2.16564 2.17152 2.22597 2.30271 2.35626 2.40319 2.41610 2.43113 2.45926 2.46518 2.47598 2.47717 2.48171 2.49959 2.50314 2.52306 2.53915 2.55592 2.57471 2.59221 2.60997 2.61454 2.63348 2.67778 2.72833 2.75347 2.75812 2.80144 2.81440 2.83526 2.84041 2.86180 2.86989 2.88558 2.91088 2.92318 2.94144 2.94571 2.95013 2.97228 2.99688 3.01613 3.06009 3.07227 3.07867 3.09520 3.10871 3.18834 3.21523 3.23138 3.36375 3.39210 3.40536 3.56994 3.57287 3.63511 3.75512 3.75847 3.76204 3.78941 3.79327 3.80322 3.83755 3.87960 3.95732 3.97664 4.00566 4.12959 4.86574 4.94345 4.97250 4.99020 5.01518 5.04718 5.09107 5.10269 5.14420 5.23881 5.26449 5.45053 5.47111 5.78042 7.26219 7.94564 13.93382 13.94795 14.07863 17.33555 17.44873 17.46961 23.82233 23.86740 23.88019 23.88664 23.93093 35.60579 49.86691 49.87479 49.91311 50.02725 163.37223 189.13731 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.251399 -0.073658 -0.232448 -0.055167 -0.311390 -0.353949 -0.190599 -0.474367 -0.122881 -0.236075 -0.262767 -0.258831 0.232980 0.238460 0.344394 0.181604 0.180490 0.165094 0.169756 0.180202 0.176990 0.137196 0.162961 0.150605 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O N C C C C C 0.251399 -0.073658 -0.232448 -0.055167 -0.311390 -0.353949 0.153795 -0.002927 -0.122881 0.291113 0.264181 0.191931 -0.00000 1.56880807e+00 5.15066431e-01 -2.77642567e-01 1.43879242e+02 -8.07085873e-01 1.21867973e+02 1.34972235e+00 5.03355855e+00 1.03623314e+02 -5.2621 -0.0009 -0.0009 0.0015 2.6410 6.8982 18.8120 48.2647 65.6471 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 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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 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1035.1177118609 24 24 24 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 -0.0231230990 0.000000 2.117487 0.000000 2.925760 1.608436 0.000000 3.041020 1.596359 2.479928 0.000000 3.029593 1.483575 2.637353 2.557279 0.000000 3.579390 4.916877 5.857120 6.105702 4.709254 0.000000 3.433570 3.682606 4.688068 4.999032 2.908954 2.276699 0.000000 1.859312 3.047350 4.336049 3.891819 3.153865 2.397301 2.436801 0.000000 2.822066 3.818474 4.893666 5.008836 3.509183 1.223709 1.352428 1.530480 0.000000 3.544201 2.652014 1.446675 3.860249 3.186392 5.797732 4.598263 4.839871 4.969892 0.000000 3.507646 2.674504 2.974468 1.444747 3.917665 6.932743 6.159062 4.705072 5.958953 4.406580 0.000000 4.697716 4.895912 5.648450 6.303950 4.004217 2.798806 1.453967 3.807816 2.443060 5.224637 7.480200 0.000000 2.385078 3.936828 5.170188 4.560565 4.201289 2.504876 3.308618 1.087914 2.132394 5.720997 5.149338 4.561557 0.000000 2.442079 2.897973 4.414731 3.464298 2.758281 3.209287 2.653632 1.089861 2.192850 5.101569 4.453150 4.085252 1.781728 0.000000 3.260642 2.945741 4.016734 4.224873 1.948609 3.159528 1.016021 2.542885 2.042117 4.065227 5.484590 2.144528 3.574015 2.454820 0.000000 4.123114 2.925723 2.089213 4.187104 2.931698 5.906277 4.357257 5.083208 5.016000 1.091251 4.991834 4.809818 6.068223 5.218258 3.740100 0.000000 3.117132 2.920265 2.094250 4.305646 3.463018 5.025772 4.154372 4.388846 4.360375 1.092645 4.822844 4.718409 5.191492 4.866952 3.850348 1.790456 0.000000 4.377103 3.531499 2.035223 4.492129 4.186193 6.765589 5.666346 5.830288 5.999969 1.087813 4.779294 6.222795 6.653310 6.114920 5.149891 1.787943 1.786313 0.000000 4.438400 3.536505 3.947158 2.031271 4.581051 7.733027 6.920890 5.409961 6.735256 5.391162 1.087863 8.273763 5.786714 4.998384 6.206019 5.889542 5.871845 5.736491 0.000000 3.936060 2.968348 2.649709 2.088048 4.267127 7.448518 6.604633 5.378635 6.493246 4.000392 1.091150 7.826014 5.891146 5.240551 5.910832 4.665541 4.540271 4.141139 1.788871 0.000000 3.043928 2.950966 3.349993 2.091774 4.294319 6.495208 6.085592 4.307744 5.650996 4.681782 1.092984 7.441771 4.557169 4.229401 5.564272 5.394257 4.861944 5.089406 1.785539 1.792957 0.000000 5.349367 5.130369 5.851447 6.481907 3.999223 3.834178 2.080121 4.509891 3.317147 5.403837 7.760405 1.090177 5.358144 4.568475 2.347656 4.786028 5.087797 6.382822 8.495746 8.076075 7.867590 0.000000 5.303523 5.752919 6.611212 7.089972 4.892323 2.639178 2.093101 4.139254 2.671923 6.241645 8.243739 1.090791 4.689426 4.448447 2.953198 5.882062 5.663714 7.240127 9.005796 8.670137 8.118236 1.779733 0.000000 4.765242 5.082952 5.548454 6.605809 4.391709 3.017835 2.119083 4.229148 2.862152 4.882843 7.677121 1.095390 4.958055 4.699943 2.747938 4.521112 4.248131 5.788933 8.561382 7.895063 7.605923 1.781301 1.767186 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1944,-1.0349,-.974;1.2189,.2343,.3762;1.9967,1.2407,-.6084;2.4336,-.5689,1.0301;.3336,.8428,1.3995;-3.3788,-1.0798,-.7683;-2.4479,.4392,.6493;-1.2084,-1.5892,.1131;-2.4543,-.7162,-.0538;1.2891,2.3243,-1.2548;3.4779,-1.1919,.2498;-3.5346,1.3971,.5255;-1.4542,-2.5909,-.2328;-.8622,-1.6299,1.1457;-1.5907,.7142,1.1202;.8804,3.0036,-.5049;.4867,1.932,-1.8842;2.0256,2.8389,-1.8681;4.1328,-1.6803,.9681;4.0277,-.4351,-.3119;3.0511,-1.9341,-.4296;-3.4526,2.1287,1.3296;-4.493,.8819,.6012;-3.5078,1.9172,-.4382; 1.1831507 0.4519948 0.3996032 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= 352 RedAO= T EigKep= 2.42D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27557235329 -1293.27557235323 0.000000000054 -1293.27557235 2 1.290107857727e+03 -5.126498717800e+03 1.508020698958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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. PT225.700S 2024-05-16T19:56:32.000 -88.87639 -77.20522 -19.18060 -19.17799 -19.11269 -19.08784 -14.33273 -10.27368 -10.25026 -10.24865 -10.22530 -10.19951 -7.96295 -6.68734 -5.92652 -5.92309 -5.91696 -4.84978 -4.84892 -4.84776 -1.11008 -1.06215 -1.03974 -1.00073 -0.92167 -0.81398 -0.75602 -0.72763 -0.72043 -0.67710 -0.59700 -0.57907 -0.54569 -0.52167 -0.51214 -0.50225 -0.48550 -0.48343 -0.46874 -0.46395 -0.45327 -0.43204 -0.42376 -0.41195 -0.40135 -0.39140 -0.38602 -0.37346 -0.35834 -0.34505 -0.33995 -0.32983 -0.31621 -0.28495 -0.25838 -0.25383 -0.03005 -0.01938 -0.00323 0.00183 0.01178 0.01893 0.02202 0.03163 0.03764 0.04175 0.04713 0.05100 0.05350 0.05853 0.06514 0.06762 0.07222 0.07524 0.08197 0.08868 0.09283 0.09552 0.10401 0.10659 0.11345 0.11409 0.11783 0.12234 0.12968 0.13761 0.14236 0.14453 0.15106 0.15842 0.16531 0.16985 0.17896 0.18634 0.19164 0.19758 0.20015 0.20361 0.20902 0.21177 0.21366 0.22663 0.23142 0.23406 0.24023 0.25488 0.26035 0.26226 0.26718 0.27606 0.27941 0.28936 0.29219 0.30052 0.30376 0.30822 0.31098 0.31901 0.32477 0.32983 0.33056 0.33384 0.35092 0.35445 0.36590 0.36857 0.37756 0.37909 0.39247 0.40342 0.41476 0.42426 0.43196 0.43619 0.45345 0.46890 0.47470 0.48446 0.50545 0.50871 0.51981 0.53995 0.54620 0.55740 0.56396 0.57835 0.58069 0.60165 0.61556 0.63409 0.63513 0.63652 0.65343 0.66109 0.67120 0.67883 0.68632 0.69425 0.70125 0.71284 0.71757 0.72224 0.75457 0.77545 0.78285 0.80212 0.83753 0.84938 0.88193 0.88656 0.89596 0.90343 0.92099 0.92970 0.94673 0.97292 0.98863 0.99726 1.01572 1.04349 1.06396 1.07487 1.08325 1.10457 1.10921 1.11406 1.13747 1.14643 1.16197 1.18046 1.19189 1.20136 1.20335 1.21910 1.22934 1.23356 1.25286 1.27843 1.29186 1.34085 1.35115 1.37149 1.41086 1.42615 1.43080 1.46288 1.50192 1.51496 1.52101 1.53294 1.53362 1.54996 1.55309 1.56036 1.56348 1.57440 1.59281 1.61881 1.62893 1.63990 1.64768 1.65519 1.67091 1.67221 1.67973 1.68533 1.70792 1.71600 1.73775 1.75672 1.77715 1.78352 1.79456 1.82592 1.85312 1.86302 1.87348 1.89693 1.92584 1.93814 1.96447 1.98420 1.99866 2.05351 2.08107 2.09088 2.10623 2.12421 2.14617 2.15064 2.16564 2.17152 2.22597 2.30271 2.35626 2.40319 2.41610 2.43113 2.45926 2.46518 2.47598 2.47717 2.48171 2.49959 2.50314 2.52306 2.53915 2.55592 2.57471 2.59221 2.60997 2.61454 2.63348 2.67778 2.72833 2.75347 2.75812 2.80144 2.81440 2.83526 2.84041 2.86180 2.86989 2.88558 2.91088 2.92318 2.94144 2.94571 2.95013 2.97228 2.99688 3.01613 3.06009 3.07227 3.07867 3.09520 3.10871 3.18834 3.21523 3.23138 3.36375 3.39210 3.40536 3.56994 3.57287 3.63511 3.75512 3.75847 3.76204 3.78941 3.79327 3.80322 3.83755 3.87960 3.95732 3.97664 4.00566 4.12959 4.86574 4.94345 4.97250 4.99020 5.01518 5.04718 5.09107 5.10269 5.14420 5.23881 5.26449 5.45053 5.47111 5.78042 7.26219 7.94564 13.93382 13.94795 14.07863 17.33555 17.44873 17.46961 23.82233 23.86740 23.88019 23.88664 23.93093 35.60579 49.86691 49.87479 49.91311 50.02725 163.37223 189.13731 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.251399 -0.073658 -0.232448 -0.055167 -0.311390 -0.353948 -0.190599 -0.474368 -0.122881 -0.236075 -0.262767 -0.258831 0.232980 0.238460 0.344394 0.181604 0.180490 0.165094 0.169756 0.180202 0.176990 0.137196 0.162961 0.150605 -0.00000 3.9875 1.3092 -0.7057 4.2558 -89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443 -2.8146 8.3069 -5.4923 -9.6829 -9.6690 -6.8443 89.3479 14.9230 -4.4784 11.8412 19.2624 24.3490 5.5754 6.1626 -3.7616 -1.0664 -2574.6152 -809.9836 -458.6673 -179.9946 -76.0643 19.2269 -23.2630 -7.5355 -17.3540 -551.3982 -522.2565 -206.6272 -30.3191 -19.2789 0.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Omethoate CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2755724 RMSD=8.305e-09 Dipole=1.4193557,0.7110577,-0.5323136 Quadrupole=-0.4815596,1.4807707,-0.9992111,-9.6712204,-5.0167837,-6.2114053 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2368134473 -1.0817540239 -0.8840043816 0 1.1403667519 0.535243248 0.1419886062 0 1.6315841945 1.4841011773 -1.0602764628 0 2.5341687726 0.0536354004 0.75332597 0 0.2601023588 1.1477236497 1.167170558 0 -3.2364437083 -1.6705400497 -0.2500909914 0 -2.4627124183 0.1852587684 0.8179485531 0 -0.9375469351 -1.6751514203 0.4296916459 0 -2.3289444983 -1.0529895456 0.2907786689 0 0.6854077066 2.3219556889 -1.7642776574 0 3.5952922701 -0.5085316406 -0.0499664108 0 -3.7092679258 0.922735067 0.6904809388 0 -1.0323299033 -2.745610665 0.2603094529 0 -0.494982473 -1.4941407441 1.4090638042 0 -1.6280453501 0.6668533139 1.1399672686 0 0.2339982643 3.036957723 -1.074472495 0 -0.0894629936 1.7098371638 -2.2319944946 0 1.2582342712 2.8444891879 -2.5272758762 0 4.3906673456 -0.7637731275 0.6469375928 0 3.946984549 0.2278865395 -0.7742651423 0 3.2459747699 -1.408663582 -0.562171559 0 -3.6842657985 1.7765981226 1.3678136606 0 -4.5494744705 0.2780288151 0.9516945495 0 -3.8652371583 1.279889714 -0.3332342738 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2368,-1.0818,-.884;1.1404,.5352,.142;1.6316,1.4841,-1.0603;2.5342,.0536,.7533;.2601,1.1477,1.1672;-3.2364,-1.6705,-.2501;-2.4627,.1853,.8179;-.9375,-1.6752,.4297;-2.3289,-1.053,.2908;.6854,2.322,-1.7643;3.5953,-.5085,-.05;-3.7093,.9227,.6905;-1.0323,-2.7456,.2603;-.495,-1.4941,1.4091;-1.628,.6669,1.14;.234,3.037,-1.0745;-.0895,1.7098,-2.232;1.2582,2.8445,-2.5273;4.3907,-.7638,.6469;3.947,.2279,-.7743;3.246,-1.4087,-.5622;-3.6843,1.7766,1.3678;-4.5495,.278,.9517;-3.8652,1.2799,-.3332; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Omethoate CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1035.1177118609 24 24 24 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 -0.0231230990 0.000000 2.117487 0.000000 2.925760 1.608436 0.000000 3.041020 1.596359 2.479928 0.000000 3.029593 1.483575 2.637353 2.557279 0.000000 3.579390 4.916877 5.857120 6.105702 4.709254 0.000000 3.433570 3.682606 4.688068 4.999032 2.908954 2.276699 0.000000 1.859312 3.047350 4.336049 3.891819 3.153865 2.397301 2.436801 0.000000 2.822066 3.818474 4.893666 5.008836 3.509183 1.223709 1.352428 1.530480 0.000000 3.544201 2.652014 1.446675 3.860249 3.186392 5.797732 4.598263 4.839871 4.969892 0.000000 3.507646 2.674504 2.974468 1.444747 3.917665 6.932743 6.159062 4.705072 5.958953 4.406580 0.000000 4.697716 4.895912 5.648450 6.303950 4.004217 2.798806 1.453967 3.807816 2.443060 5.224637 7.480200 0.000000 2.385078 3.936828 5.170188 4.560565 4.201289 2.504876 3.308618 1.087914 2.132394 5.720997 5.149338 4.561557 0.000000 2.442079 2.897973 4.414731 3.464298 2.758281 3.209287 2.653632 1.089861 2.192850 5.101569 4.453150 4.085252 1.781728 0.000000 3.260642 2.945741 4.016734 4.224873 1.948609 3.159528 1.016021 2.542885 2.042117 4.065227 5.484590 2.144528 3.574015 2.454820 0.000000 4.123114 2.925723 2.089213 4.187104 2.931698 5.906277 4.357257 5.083208 5.016000 1.091251 4.991834 4.809818 6.068223 5.218258 3.740100 0.000000 3.117132 2.920265 2.094250 4.305646 3.463018 5.025772 4.154372 4.388846 4.360375 1.092645 4.822844 4.718409 5.191492 4.866952 3.850348 1.790456 0.000000 4.377103 3.531499 2.035223 4.492129 4.186193 6.765589 5.666346 5.830288 5.999969 1.087813 4.779294 6.222795 6.653310 6.114920 5.149891 1.787943 1.786313 0.000000 4.438400 3.536505 3.947158 2.031271 4.581051 7.733027 6.920890 5.409961 6.735256 5.391162 1.087863 8.273763 5.786714 4.998384 6.206019 5.889542 5.871845 5.736491 0.000000 3.936060 2.968348 2.649709 2.088048 4.267127 7.448518 6.604633 5.378635 6.493246 4.000392 1.091150 7.826014 5.891146 5.240551 5.910832 4.665541 4.540271 4.141139 1.788871 0.000000 3.043928 2.950966 3.349993 2.091774 4.294319 6.495208 6.085592 4.307744 5.650996 4.681782 1.092984 7.441771 4.557169 4.229401 5.564272 5.394257 4.861944 5.089406 1.785539 1.792957 0.000000 5.349367 5.130369 5.851447 6.481907 3.999223 3.834178 2.080121 4.509891 3.317147 5.403837 7.760405 1.090177 5.358144 4.568475 2.347656 4.786028 5.087797 6.382822 8.495746 8.076075 7.867590 0.000000 5.303523 5.752919 6.611212 7.089972 4.892323 2.639178 2.093101 4.139254 2.671923 6.241645 8.243739 1.090791 4.689426 4.448447 2.953198 5.882062 5.663714 7.240127 9.005796 8.670137 8.118236 1.779733 0.000000 4.765242 5.082952 5.548454 6.605809 4.391709 3.017835 2.119083 4.229148 2.862152 4.882843 7.677121 1.095390 4.958055 4.699943 2.747938 4.521112 4.248131 5.788933 8.561382 7.895063 7.605923 1.781301 1.767186 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1944,-1.0349,-.974;1.2189,.2343,.3762;1.9967,1.2407,-.6084;2.4336,-.5689,1.0301;.3336,.8428,1.3995;-3.3788,-1.0798,-.7683;-2.4479,.4392,.6493;-1.2084,-1.5892,.1131;-2.4543,-.7162,-.0538;1.2891,2.3243,-1.2548;3.4779,-1.1919,.2498;-3.5346,1.3971,.5255;-1.4542,-2.5909,-.2328;-.8622,-1.6299,1.1457;-1.5907,.7142,1.1202;.8804,3.0036,-.5049;.4867,1.932,-1.8842;2.0256,2.8389,-1.8681;4.1328,-1.6803,.9681;4.0277,-.4351,-.3119;3.0511,-1.9341,-.4296;-3.4526,2.1287,1.3296;-4.493,.8819,.6012;-3.5078,1.9172,-.4382; 1.1831507 0.4519948 0.3996032 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= 352 RedAO= T EigKep= 2.42D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 363 363 363 363 363 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27557235329 -1293.27557235323 0.000000000060 -1293.27557235 2 1.290107857727e+03 -5.126498717800e+03 1.508020698958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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 4.9090 252.56 0.0107 0.000 55 57 -0.15702 56 57 0.63171 56 58 -0.17309 56 61 -0.10811 -1293.09516890 2 Singlet-A 5.3710 230.84 0.0013 0.000 54 57 -0.29822 55 57 -0.24732 55 58 -0.14637 56 57 0.12948 56 58 0.51575 3 Singlet-A 5.4920 225.75 0.0084 0.000 55 57 0.59900 55 58 0.12763 56 57 0.22106 56 58 0.25605 4 Singlet-A 5.8076 213.49 0.0014 0.000 54 57 0.58737 55 58 -0.25983 56 58 0.24842 5 Singlet-A 5.8726 211.12 0.0305 0.000 54 57 0.17561 55 57 -0.19786 55 58 0.60713 56 58 0.18922 6 Singlet-A 6.1677 201.02 0.0165 0.000 54 58 0.46862 56 57 0.13193 56 59 0.24363 56 60 0.15963 56 61 0.34750 7 Singlet-A 6.2398 198.70 0.0030 0.000 54 58 -0.21768 55 59 0.12681 56 59 0.61961 8 Singlet-A 6.2999 196.80 0.0104 0.000 55 59 0.60979 55 60 0.17257 55 61 0.13816 55 62 0.11058 56 59 -0.12736 56 60 0.13329 9 Singlet-A 6.4093 193.44 0.0001 0.000 54 58 -0.42554 56 58 -0.13772 56 60 0.20362 56 61 0.43510 56 63 -0.11433 10 Singlet-A 6.4425 192.45 0.0017 0.000 55 60 -0.15276 56 60 0.59990 56 61 -0.27503 56 63 0.13009 PT5191.800S 2024-05-16T20:00:13.000 -88.87639 -77.20522 -19.18060 -19.17799 -19.11269 -19.08784 -14.33273 -10.27368 -10.25026 -10.24865 -10.22530 -10.19951 -7.96295 -6.68734 -5.92652 -5.92309 -5.91696 -4.84978 -4.84892 -4.84776 -1.11008 -1.06215 -1.03974 -1.00073 -0.92167 -0.81398 -0.75602 -0.72763 -0.72043 -0.67710 -0.59700 -0.57907 -0.54569 -0.52167 -0.51214 -0.50225 -0.48550 -0.48343 -0.46874 -0.46395 -0.45327 -0.43204 -0.42376 -0.41195 -0.40135 -0.39140 -0.38602 -0.37346 -0.35834 -0.34505 -0.33995 -0.32983 -0.31621 -0.28495 -0.25838 -0.25383 -0.03005 -0.01938 -0.00323 0.00183 0.01178 0.01893 0.02202 0.03163 0.03764 0.04175 0.04713 0.05100 0.05350 0.05853 0.06514 0.06762 0.07222 0.07524 0.08197 0.08868 0.09283 0.09552 0.10401 0.10659 0.11345 0.11409 0.11783 0.12234 0.12968 0.13761 0.14236 0.14453 0.15106 0.15842 0.16531 0.16985 0.17896 0.18634 0.19164 0.19758 0.20015 0.20361 0.20902 0.21177 0.21366 0.22663 0.23142 0.23406 0.24023 0.25488 0.26035 0.26226 0.26718 0.27606 0.27941 0.28936 0.29219 0.30052 0.30376 0.30822 0.31098 0.31901 0.32477 0.32983 0.33056 0.33384 0.35092 0.35445 0.36590 0.36857 0.37756 0.37909 0.39247 0.40342 0.41476 0.42426 0.43196 0.43619 0.45345 0.46890 0.47470 0.48446 0.50545 0.50871 0.51981 0.53995 0.54620 0.55740 0.56396 0.57835 0.58069 0.60165 0.61556 0.63409 0.63513 0.63652 0.65343 0.66109 0.67120 0.67883 0.68632 0.69425 0.70125 0.71284 0.71757 0.72224 0.75457 0.77545 0.78285 0.80212 0.83753 0.84938 0.88193 0.88656 0.89596 0.90343 0.92099 0.92970 0.94673 0.97292 0.98863 0.99726 1.01572 1.04349 1.06396 1.07487 1.08325 1.10457 1.10921 1.11406 1.13747 1.14643 1.16197 1.18046 1.19189 1.20136 1.20335 1.21910 1.22934 1.23356 1.25286 1.27843 1.29186 1.34085 1.35115 1.37149 1.41086 1.42615 1.43080 1.46288 1.50192 1.51496 1.52101 1.53294 1.53362 1.54996 1.55309 1.56036 1.56348 1.57440 1.59281 1.61881 1.62893 1.63990 1.64768 1.65519 1.67091 1.67221 1.67973 1.68533 1.70792 1.71600 1.73775 1.75672 1.77715 1.78352 1.79456 1.82592 1.85312 1.86302 1.87348 1.89693 1.92584 1.93814 1.96447 1.98420 1.99866 2.05351 2.08107 2.09088 2.10623 2.12421 2.14617 2.15064 2.16564 2.17152 2.22597 2.30271 2.35626 2.40319 2.41610 2.43113 2.45926 2.46518 2.47598 2.47717 2.48171 2.49959 2.50314 2.52306 2.53915 2.55592 2.57471 2.59221 2.60997 2.61454 2.63348 2.67778 2.72833 2.75347 2.75812 2.80144 2.81440 2.83526 2.84041 2.86180 2.86989 2.88558 2.91088 2.92318 2.94144 2.94571 2.95013 2.97228 2.99688 3.01613 3.06009 3.07227 3.07867 3.09520 3.10871 3.18834 3.21523 3.23138 3.36375 3.39210 3.40536 3.56994 3.57287 3.63511 3.75512 3.75847 3.76204 3.78941 3.79327 3.80322 3.83755 3.87960 3.95732 3.97664 4.00566 4.12959 4.86574 4.94345 4.97250 4.99020 5.01518 5.04718 5.09107 5.10269 5.14420 5.23881 5.26449 5.45053 5.47111 5.78042 7.26219 7.94564 13.93382 13.94795 14.07863 17.33555 17.44873 17.46961 23.82233 23.86740 23.88019 23.88664 23.93093 35.60579 49.86691 49.87479 49.91311 50.02725 163.37223 189.13731 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 S P O O O O N C C C C C H H H H H H H H H H H H 0.251399 -0.073658 -0.232448 -0.055167 -0.311390 -0.353948 -0.190599 -0.474368 -0.122881 -0.236075 -0.262767 -0.258831 0.232980 0.238460 0.344394 0.181604 0.180490 0.165094 0.169756 0.180202 0.176990 0.137196 0.162961 0.150605 -0.00000 3.9875 1.3092 -0.7057 4.2558 -89.5060 -78.3845 -92.1837 -9.6829 -9.6690 -6.8443 -2.8146 8.3069 -5.4923 -9.6829 -9.6690 -6.8443 89.3479 14.9230 -4.4784 11.8412 19.2624 24.3490 5.5754 6.1626 -3.7616 -1.0664 -2574.6152 -809.9836 -458.6673 -179.9946 -76.0643 19.2269 -23.2630 -7.5355 -17.3540 -551.3982 -522.2565 -206.6272 -30.3191 -19.2789 0.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum OmethoateCONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2755724 RMSD=8.305e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2368134473 -1.0817540239 -0.8840043816 0 1.1403667519 0.535243248 0.1419886062 0 1.6315841945 1.4841011773 -1.0602764628 0 2.5341687726 0.0536354004 0.75332597 0 0.2601023588 1.1477236497 1.167170558 0 -3.2364437083 -1.6705400497 -0.2500909914 0 -2.4627124183 0.1852587684 0.8179485531 0 -0.9375469351 -1.6751514203 0.4296916459 0 -2.3289444983 -1.0529895456 0.2907786689 0 0.6854077066 2.3219556889 -1.7642776574 0 3.5952922701 -0.5085316406 -0.0499664108 0 -3.7092679258 0.922735067 0.6904809388 0 -1.0323299033 -2.745610665 0.2603094529 0 -0.494982473 -1.4941407441 1.4090638042 0 -1.6280453501 0.6668533139 1.1399672686 0 0.2339982643 3.036957723 -1.074472495 0 -0.0894629936 1.7098371638 -2.2319944946 0 1.2582342712 2.8444891879 -2.5272758762 0 4.3906673456 -0.7637731275 0.6469375928 0 3.946984549 0.2278865395 -0.7742651423 0 3.2459747699 -1.408663582 -0.562171559 0 -3.6842657985 1.7765981226 1.3678136606 0 -4.5494744705 0.2780288151 0.9516945495 0 -3.8652371583 1.279889714 -0.3332342738 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2368,-1.0818,-.884;1.1404,.5352,.142;1.6316,1.4841,-1.0603;2.5342,.0536,.7533;.2601,1.1477,1.1672;-3.2364,-1.6705,-.2501;-2.4627,.1853,.8179;-.9375,-1.6752,.4297;-2.3289,-1.053,.2908;.6854,2.322,-1.7643;3.5953,-.5085,-.05;-3.7093,.9227,.6905;-1.0323,-2.7456,.2603;-.495,-1.4941,1.4091;-1.628,.6669,1.14;.234,3.037,-1.0745;-.0895,1.7098,-2.232;1.2582,2.8445,-2.5273;4.3907,-.7638,.6469;3.947,.2279,-.7743;3.246,-1.4087,-.5622;-3.6843,1.7766,1.3678;-4.5495,.278,.9517;-3.8652,1.2799,-.3332; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF6/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Omethoate CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 664 A 592 A 592 856 664 56 56 1035.1177118609 24 24 24 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 -0.0231230990 0.000000 2.117487 0.000000 2.925760 1.608436 0.000000 3.041020 1.596359 2.479928 0.000000 3.029593 1.483575 2.637353 2.557279 0.000000 3.579390 4.916877 5.857120 6.105702 4.709254 0.000000 3.433570 3.682606 4.688068 4.999032 2.908954 2.276699 0.000000 1.859312 3.047350 4.336049 3.891819 3.153865 2.397301 2.436801 0.000000 2.822066 3.818474 4.893666 5.008836 3.509183 1.223709 1.352428 1.530480 0.000000 3.544201 2.652014 1.446675 3.860249 3.186392 5.797732 4.598263 4.839871 4.969892 0.000000 3.507646 2.674504 2.974468 1.444747 3.917665 6.932743 6.159062 4.705072 5.958953 4.406580 0.000000 4.697716 4.895912 5.648450 6.303950 4.004217 2.798806 1.453967 3.807816 2.443060 5.224637 7.480200 0.000000 2.385078 3.936828 5.170188 4.560565 4.201289 2.504876 3.308618 1.087914 2.132394 5.720997 5.149338 4.561557 0.000000 2.442079 2.897973 4.414731 3.464298 2.758281 3.209287 2.653632 1.089861 2.192850 5.101569 4.453150 4.085252 1.781728 0.000000 3.260642 2.945741 4.016734 4.224873 1.948609 3.159528 1.016021 2.542885 2.042117 4.065227 5.484590 2.144528 3.574015 2.454820 0.000000 4.123114 2.925723 2.089213 4.187104 2.931698 5.906277 4.357257 5.083208 5.016000 1.091251 4.991834 4.809818 6.068223 5.218258 3.740100 0.000000 3.117132 2.920265 2.094250 4.305646 3.463018 5.025772 4.154372 4.388846 4.360375 1.092645 4.822844 4.718409 5.191492 4.866952 3.850348 1.790456 0.000000 4.377103 3.531499 2.035223 4.492129 4.186193 6.765589 5.666346 5.830288 5.999969 1.087813 4.779294 6.222795 6.653310 6.114920 5.149891 1.787943 1.786313 0.000000 4.438400 3.536505 3.947158 2.031271 4.581051 7.733027 6.920890 5.409961 6.735256 5.391162 1.087863 8.273763 5.786714 4.998384 6.206019 5.889542 5.871845 5.736491 0.000000 3.936060 2.968348 2.649709 2.088048 4.267127 7.448518 6.604633 5.378635 6.493246 4.000392 1.091150 7.826014 5.891146 5.240551 5.910832 4.665541 4.540271 4.141139 1.788871 0.000000 3.043928 2.950966 3.349993 2.091774 4.294319 6.495208 6.085592 4.307744 5.650996 4.681782 1.092984 7.441771 4.557169 4.229401 5.564272 5.394257 4.861944 5.089406 1.785539 1.792957 0.000000 5.349367 5.130369 5.851447 6.481907 3.999223 3.834178 2.080121 4.509891 3.317147 5.403837 7.760405 1.090177 5.358144 4.568475 2.347656 4.786028 5.087797 6.382822 8.495746 8.076075 7.867590 0.000000 5.303523 5.752919 6.611212 7.089972 4.892323 2.639178 2.093101 4.139254 2.671923 6.241645 8.243739 1.090791 4.689426 4.448447 2.953198 5.882062 5.663714 7.240127 9.005796 8.670137 8.118236 1.779733 0.000000 4.765242 5.082952 5.548454 6.605809 4.391709 3.017835 2.119083 4.229148 2.862152 4.882843 7.677121 1.095390 4.958055 4.699943 2.747938 4.521112 4.248131 5.788933 8.561382 7.895063 7.605923 1.781301 1.767186 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1944,-1.0349,-.974;1.2189,.2343,.3762;1.9967,1.2407,-.6084;2.4336,-.5689,1.0301;.3336,.8428,1.3995;-3.3788,-1.0798,-.7683;-2.4479,.4392,.6493;-1.2084,-1.5892,.1131;-2.4543,-.7162,-.0538;1.2891,2.3243,-1.2548;3.4779,-1.1919,.2498;-3.5346,1.3971,.5255;-1.4542,-2.5909,-.2328;-.8622,-1.6299,1.1457;-1.5907,.7142,1.1202;.8804,3.0036,-.5049;.4867,1.932,-1.8842;2.0256,2.8389,-1.8681;4.1328,-1.6803,.9681;4.0277,-.4351,-.3119;3.0511,-1.9341,-.4296;-3.4526,2.1287,1.3296;-4.493,.8819,.6012;-3.5078,1.9172,-.4382; 1.1831507 0.4519948 0.3996032 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= 592 RedAO= T EigKep= 1.58D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 659 659 659 659 659 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27900882675 -1293.35396118295 -0.074952356204 -1293.35212294778 0.001838235177 -1293.35600648486 -0.003883537081 -1293.35606102915 -0.000054544294 -1293.35608033327 -0.000019304121 -1293.35608140085 -0.000001067585 -1293.35608152098 -0.000000120128 -1293.35608154911 -0.000000028124 -1293.35608155100 -0.000000001894 -1293.35608155125 -0.000000000248 -1293.35608155 11 1.289827025595e+03 -5.126891108083e+03 1.508613412175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245828852 LenY= 4245387292 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. PT4733.400S 2024-05-16T20:03:33.000 -88.87330 -77.18820 -19.17910 -19.17694 -19.10879 -19.08633 -14.33079 -10.27023 -10.24664 -10.24623 -10.22150 -10.19714 -7.95888 -6.66623 -5.92204 -5.91898 -5.91381 -4.82918 -4.82847 -4.82662 -1.10211 -1.05657 -1.03538 -0.99129 -0.91872 -0.80858 -0.75080 -0.72427 -0.71695 -0.67315 -0.59290 -0.57618 -0.54122 -0.51805 -0.50895 -0.49947 -0.48292 -0.48182 -0.46707 -0.46078 -0.45146 -0.42888 -0.42072 -0.40963 -0.39896 -0.38917 -0.38367 -0.37265 -0.35620 -0.34348 -0.33881 -0.32839 -0.31429 -0.28353 -0.25752 -0.25253 -0.03108 -0.01680 -0.00285 0.00167 0.01134 0.01835 0.02162 0.03065 0.03707 0.03955 0.04541 0.05038 0.05184 0.05630 0.06348 0.06537 0.06962 0.07352 0.08018 0.08621 0.08999 0.09251 0.10274 0.10513 0.11010 0.11137 0.11417 0.11933 0.12660 0.13426 0.13821 0.14245 0.14712 0.15346 0.15971 0.16564 0.17444 0.18115 0.18481 0.18880 0.19380 0.19623 0.20056 0.20337 0.20495 0.21799 0.22434 0.22706 0.23076 0.23829 0.24275 0.24945 0.25255 0.26068 0.26281 0.26842 0.27425 0.27473 0.28329 0.28724 0.29163 0.29277 0.29897 0.30425 0.30865 0.30939 0.31450 0.32139 0.32783 0.33216 0.33554 0.34192 0.34719 0.35169 0.35509 0.36291 0.36942 0.37442 0.37907 0.38146 0.39944 0.40611 0.41674 0.42568 0.42912 0.43871 0.44375 0.45338 0.45838 0.46074 0.46903 0.47280 0.48252 0.49196 0.49937 0.50044 0.50697 0.51290 0.51646 0.52447 0.52896 0.54118 0.54735 0.56335 0.57885 0.58657 0.59301 0.60860 0.61395 0.61922 0.62450 0.62673 0.63411 0.64145 0.64499 0.64917 0.66354 0.66725 0.66808 0.67641 0.68381 0.68894 0.70178 0.70761 0.72398 0.72913 0.73180 0.73696 0.75642 0.76487 0.77492 0.77792 0.78499 0.79914 0.80236 0.81449 0.81502 0.82577 0.83779 0.85476 0.86355 0.87902 0.88245 0.88959 0.89168 0.90574 0.91338 0.93182 0.93695 0.94236 0.95345 0.96059 0.97014 0.97875 0.99586 1.00051 1.01263 1.01390 1.01971 1.02286 1.03098 1.03637 1.04325 1.04823 1.05789 1.06313 1.07979 1.08231 1.09413 1.09530 1.09851 1.10770 1.11610 1.11832 1.12283 1.13676 1.14143 1.14632 1.14868 1.15814 1.17089 1.17628 1.18467 1.19127 1.19240 1.20524 1.21469 1.22172 1.22594 1.23578 1.25045 1.25719 1.26246 1.26750 1.27963 1.28288 1.29125 1.29912 1.30381 1.31520 1.32350 1.32922 1.33703 1.34812 1.36218 1.36651 1.37036 1.37806 1.38641 1.39880 1.40381 1.41504 1.42804 1.43872 1.44265 1.45762 1.47178 1.47728 1.48942 1.49510 1.51110 1.51647 1.54255 1.55138 1.56946 1.58705 1.60377 1.62246 1.64534 1.66674 1.70652 1.71226 1.74567 1.76219 1.78886 1.79247 1.83147 1.83979 1.85077 1.85830 1.86600 1.87422 1.88975 1.89790 1.90633 1.92416 1.93773 1.95080 1.95928 1.96693 1.97440 1.98077 1.99137 1.99822 2.00565 2.03057 2.03670 2.05694 2.06826 2.07581 2.08542 2.09631 2.12641 2.13059 2.13732 2.16216 2.17044 2.19652 2.21851 2.23283 2.25218 2.27757 2.28418 2.30062 2.31656 2.33503 2.34997 2.37316 2.42151 2.43415 2.45802 2.47410 2.50769 2.52482 2.54187 2.62396 2.67350 2.69945 2.71508 2.74039 2.76547 2.76883 2.77526 2.78546 2.78781 2.79376 2.83566 2.86110 2.87655 2.90404 2.90906 2.91378 2.92440 2.93857 2.95158 2.96271 3.00221 3.01062 3.04003 3.04744 3.05837 3.06242 3.09011 3.11837 3.13962 3.18580 3.23723 3.26356 3.27198 3.27819 3.28321 3.30374 3.31100 3.31612 3.32945 3.33549 3.34514 3.35317 3.37390 3.40156 3.43737 3.45336 3.48091 3.50679 3.51444 3.51904 3.53139 3.53772 3.55288 3.55926 3.57931 3.58167 3.61118 3.61643 3.62605 3.64115 3.65759 3.66336 3.71352 3.71883 3.73411 3.75706 3.76894 3.77189 3.78709 3.79680 3.80494 3.82917 3.83855 3.86359 3.88263 3.88514 3.94930 4.01545 4.07998 4.10553 4.12556 4.13432 4.15463 4.17485 4.19399 4.20357 4.22352 4.23335 4.25355 4.26033 4.26555 4.27438 4.28482 4.28824 4.32575 4.34095 4.36977 4.38073 4.38144 4.39988 4.40722 4.42951 4.44614 4.44944 4.46615 4.47668 4.48635 4.49117 4.51180 4.52151 4.53562 4.58131 4.68467 4.70590 4.71162 4.73318 4.77953 4.80222 4.82794 4.83585 4.85261 4.89926 4.91589 4.93986 4.96188 4.99460 5.03152 5.06924 5.07176 5.10270 5.12924 5.15276 5.16167 5.16630 5.17315 5.19131 5.21849 5.22736 5.26038 5.27079 5.30414 5.33995 5.34703 5.36357 5.39119 5.41485 5.43085 5.44902 5.51287 5.52836 5.57787 5.58866 5.59559 5.60592 5.62218 5.63509 5.64640 5.66691 5.67195 5.71789 5.73671 5.75178 5.76196 5.79224 5.79418 5.80575 5.81947 5.84677 5.86206 5.89918 5.95782 6.03649 6.22557 6.28935 6.32231 6.34280 6.40428 6.45160 6.74807 6.86331 7.11973 7.24854 7.25727 7.28205 7.29117 7.31387 7.32692 7.35234 7.35930 7.40493 7.61597 7.66798 7.78309 7.89102 7.90153 7.90658 7.91920 7.92764 7.94372 7.97489 8.05539 8.08653 8.08991 8.23398 8.26323 8.34550 8.40323 10.39298 10.61023 10.79216 11.17873 11.30875 14.15099 14.19185 14.23253 14.35670 14.36611 14.37948 14.39756 14.40793 14.41907 14.43867 14.45497 14.46754 14.47404 14.49605 14.56156 14.66953 14.69780 14.77481 14.85937 14.88363 14.88717 15.08610 15.10660 17.51262 17.73753 17.89916 24.24135 24.25310 24.25496 24.36735 25.15577 36.13368 50.10752 50.12352 50.13519 50.46142 164.40969 189.34842 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 S P O O O O N C C C C C H H H H H H H H H H H H -0.440523 1.018876 -0.519556 -0.452583 -0.488996 -0.753767 -0.759614 -0.379215 0.891450 -0.107504 -0.125763 -0.036244 0.190298 0.205890 0.319265 0.170672 0.181930 0.147986 0.153374 0.172823 0.182141 0.141019 0.147702 0.140339 -0.00000 4.0794 1.2753 -0.5828 4.3137 -88.7795 -78.3323 -91.1110 -9.3330 -9.3235 -6.6634 -2.7052 7.7420 -5.0368 -9.3330 -9.3235 -6.6634 90.1289 14.1279 -3.2359 12.2477 19.3695 24.5463 6.2933 5.8571 -3.0470 -1.3188 -2571.0771 -812.8823 -454.4516 -169.7080 -72.3682 19.9046 -21.7672 -5.6759 -16.0565 -551.8056 -518.1505 -206.6391 -30.9393 -18.2711 -0.1263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-05-16T00:00:00.000 0 Single Point Omethoate CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3560816 RMSD=9.625e-09 Dipole=1.4616492,0.7116432,-0.4872046 Quadrupole=-0.4621166,1.2301116,-0.767995,-9.2875002,-4.8170715,-5.9766121 PG=C01 [X(C5H12N1O4P1S1)] 0 0.2368134473 -1.0817540239 -0.8840043816 0 1.1403667519 0.535243248 0.1419886062 0 1.6315841945 1.4841011773 -1.0602764628 0 2.5341687726 0.0536354004 0.75332597 0 0.2601023588 1.1477236497 1.167170558 0 -3.2364437083 -1.6705400497 -0.2500909914 0 -2.4627124183 0.1852587684 0.8179485531 0 -0.9375469351 -1.6751514203 0.4296916459 0 -2.3289444983 -1.0529895456 0.2907786689 0 0.6854077066 2.3219556889 -1.7642776574 0 3.5952922701 -0.5085316406 -0.0499664108 0 -3.7092679258 0.922735067 0.6904809388 0 -1.0323299033 -2.745610665 0.2603094529 0 -0.494982473 -1.4941407441 1.4090638042 0 -1.6280453501 0.6668533139 1.1399672686 0 0.2339982643 3.036957723 -1.074472495 0 -0.0894629936 1.7098371638 -2.2319944946 0 1.2582342712 2.8444891879 -2.5272758762 0 4.3906673456 -0.7637731275 0.6469375928 0 3.946984549 0.2278865395 -0.7742651423 0 3.2459747699 -1.408663582 -0.562171559 0 -3.6842657985 1.7765981226 1.3678136606 0 -4.5494744705 0.2780288151 0.9516945495 0 -3.8652371583 1.279889714 -0.3332342738