Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Naled CONF9 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 91 91 404 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C4H7Br2Cl2O4P)] C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 373.7281609999999 0 1 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.99,1.9645,1.0102;1.7321,-.2031,-1.63;.3366,-2.3275,-.021;2.5447,-.9473,1.191;-2.3927,-.2112,.133;-.9112,.4037,-.1254;-3.3506,1.0232,-.1218;-2.5547,-1.0479,-1.1945;-2.5324,-.9042,1.4278;.1566,.2277,.7327;1.1612,-.7676,.1214;-3.6357,1.9694,.9219;-3.7212,-1.8657,-1.3989;-.1386,-.1515,1.7167;-2.7993,2.6552,1.051;-3.8513,1.4718,1.8659;-4.5119,2.528,.6067;-4.596,-1.2465,-1.5906;-3.907,-2.5103,-.5407;-3.5173,-2.4822,-2.2688; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245996/Gau-1744094.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245996/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/water/CONF9/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Naled CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9463 1.9266 1.7703 1.7579 1.6247 1.5832 1.5775 1.4753 1.3811 1.4372 1.4392 1.5406 1.0951 1.0894 1.0887 1.0858 1.0888 1.0893 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 103.3593 99.2397 113.8144 102.4761 116.7556 118.6638 123.9144 121.096 120.2757 107.8156 110.7198 107.2318 109.8768 113.2059 107.976 108.85 110.4794 111.3838 108.9932 107.3027 109.7452 110.375 111.599 106.7381 109.6927 109.2715 109.0917 110.6732 111.2586 106.5117 109.7677 109.4442 109.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 4 131.8063 -122.9103 4.1747 -85.036 172.1629 40.7314 176.2605 -77.7328 52.5396 -132.6022 106.6445 -14.1564 77.5825 -44.67 -163.7749 72.05 -50.2722 -169.0713 -63.5661 177.3949 59.1012 55.4194 -63.6196 178.0867 179.3234 60.2845 -58.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 421 A 404 A 688 421 2299.1353723004 20 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= 404 RedAO= T EigKep= 1.15D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 Berny optimization. local minimum Step number 25 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00260 0.00334 0.00631 0.01106 0.01478 0.02713 0.06092 0.07250 0.09613 0.10228 0.10255 0.10503 0.10743 0.10777 0.11790 0.13130 0.13706 0.14118 0.15702 0.15934 0.15993 0.16015 0.16060 0.16179 0.16655 0.17766 0.20280 0.21326 0.21492 0.22554 0.23570 0.24581 0.25551 0.25953 0.27764 0.28775 0.32114 0.33450 0.34283 0.34898 0.34937 0.34948 0.35135 0.35322 0.35514 0.37575 0.40615 0.43647 0.47669 0.51274 0.55496 0.60893 0.83110 -3.47515492e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.76843 3.72987 3.41025 3.38295 3.08859 2.99605 2.98648 2.80602 2.62835 2.76080 2.76761 2.92980 2.05852 2.06100 2.05992 2.05399 2.05992 2.06014 2.05384 1.80889 1.74464 1.96526 1.80173 2.03651 2.06729 2.13867 2.11740 2.11347 1.90773 1.97139 1.82746 1.89315 1.96867 1.89642 1.90437 1.92408 1.95653 1.89699 1.86068 1.91925 1.91047 1.92332 1.84220 1.93585 1.92250 1.92728 1.91272 1.91748 1.83749 1.93822 1.92829 1.92707 2.34276 -2.08401 0.12650 -1.36537 3.10474 0.80535 -3.05763 -1.19545 1.08561 -1.66985 2.45702 0.35542 1.25498 -0.87850 -2.95950 1.11583 -1.01828 -3.09331 -1.11536 3.08506 1.03161 1.00224 -1.08052 -3.13398 -3.13504 1.06539 -0.98807 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00006 -0.00003 -0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00009 0.00010 0.00011 -0.00026 -0.00027 -0.00028 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00065 -0.00064 -0.00065 -0.00021 -0.00021 -0.00021 -0.00004 -0.00008 -0.00007 -0.00003 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 0.00005 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00009 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00006 0.00006 0.00006 -0.00021 -0.00021 -0.00022 0.00006 0.00003 0.00005 -0.00002 -0.00004 -0.00005 -0.00067 -0.00066 -0.00067 -0.00025 -0.00026 -0.00025 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 3.76843 3.72988 3.41024 3.38296 3.08858 2.99608 2.98650 2.80601 2.62834 2.76078 2.76758 2.92979 2.05852 2.06101 2.05992 2.05399 2.05993 2.06015 2.05384 1.80886 1.74465 1.96526 1.80173 2.03652 2.06729 2.13866 2.11731 2.11347 1.90773 1.97140 1.82743 1.89314 1.96868 1.89643 1.90439 1.92406 1.95652 1.89699 1.86066 1.91928 1.91051 1.92331 1.84221 1.93583 1.92248 1.92729 1.91274 1.91749 1.83749 1.93822 1.92828 1.92706 2.34282 -2.08395 0.12657 -1.36559 3.10453 0.80512 -3.05757 -1.19542 1.08566 -1.66987 2.45698 0.35537 1.25430 -0.87916 -2.96017 1.11558 -1.01854 -3.09357 -1.11540 3.08501 1.03155 1.00220 -1.08057 -3.13403 -3.13506 1.06535 -0.98811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001667 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.961595e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9942 1.9738 1.8046 1.7902 1.6344 1.5854 1.5804 1.4849 1.3909 1.461 1.4646 1.5504 1.0893 1.0906 1.0901 1.0869 1.0901 1.0902 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 103.6417 99.9607 112.601 103.2313 116.6833 118.4468 122.5365 121.3183 121.0929 109.3049 112.9522 104.7056 108.4693 112.7966 108.6569 109.1121 110.2418 112.1008 108.6897 106.6088 109.9652 109.4621 110.1983 105.5505 110.9163 110.1513 110.4251 109.5908 109.8638 105.2803 111.0519 110.483 110.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 134.2301 -119.4051 7.2481 -78.2302 177.8886 46.1429 -175.1895 -68.4942 62.2006 -95.6753 140.777 20.3642 71.905 -50.3341 -169.5666 63.9321 -58.3431 -177.2337 -63.9055 176.761 59.1066 57.424 -61.9095 -179.5639 -179.6244 61.0421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0263269109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.99,1.9645,1.0102;1.7321,-.2031,-1.63;.3366,-2.3275,-.021;2.5447,-.9473,1.191;-2.3927,-.2112,.133;-.9112,.4037,-.1254;-3.3506,1.0233,-.1218;-2.5547,-1.048,-1.1945;-2.5324,-.9043,1.4278;.1566,.2277,.7326;1.1612,-.7676,.1214;-3.6358,1.9694,.9219;-3.7212,-1.8657,-1.3989;-.1386,-.1515,1.7167;-2.7993,2.6552,1.051;-3.8513,1.4718,1.8659;-4.5119,2.528,.6067;-4.596,-1.2465,-1.5906;-3.907,-2.5103,-.5407;-3.5172,-2.4822,-2.2688; 0.000000 3.495642 0.000000 4.462265 3.008253 0.000000 3.305735 3.028531 2.872207 0.000000 4.116527 4.485714 3.457106 5.102795 0.000000 2.709345 3.101440 3.004585 3.937154 1.624654 0.000000 4.583523 5.441748 4.983363 6.353034 1.583197 2.516872 0.000000 5.147854 4.390886 3.372554 5.630641 1.577506 2.439478 2.464573 0.000000 4.562006 5.294161 3.515167 5.082827 1.475303 2.598385 2.605001 2.626349 0.000000 1.946328 2.872252 2.670116 2.700652 2.655354 1.381118 3.696434 3.562594 2.999231 0.000000 2.878085 1.926632 1.770252 1.757895 3.597203 2.393282 4.860369 3.951995 3.920294 1.540601 0.000000 4.626633 6.328134 5.927251 6.839367 2.631084 3.312306 1.437245 3.840830 3.119454 4.177461 5.580569 0.000000 6.532247 5.705819 4.310220 6.841974 2.617092 3.829886 3.180355 1.439223 3.213738 4.895230 5.230267 4.483464 0.000000 2.500056 3.834380 2.825004 2.847712 2.755501 2.073327 3.882978 3.887981 2.526013 1.095108 2.148039 4.166552 5.047887 0.000000 3.851952 5.990871 5.984214 6.446330 3.037181 3.165140 2.083912 4.337671 3.589291 3.838145 5.316496 1.089388 5.224077 3.924299 0.000000 4.940985 6.797112 5.961057 6.871378 2.821937 3.708154 2.098306 4.170922 2.752631 4.346864 5.760519 1.088690 4.670697 4.054830 1.780820 0.000000 5.545392 7.172791 6.890472 7.887584 3.495562 4.244255 2.035576 4.456752 4.046344 5.205963 6.578810 1.085820 4.894174 5.247642 1.773860 1.771313 0.000000 6.948219 6.413619 5.287975 7.669120 2.982776 4.295000 2.976567 2.088810 3.672333 5.491565 6.025414 4.192404 1.088751 5.657351 5.042747 4.459960 4.368326 0.000000 6.812491 6.189458 4.279252 6.860481 2.834236 4.199812 3.601531 2.096361 2.888583 5.062682 5.400250 4.720183 1.089278 4.986089 5.517522 4.653190 5.202610 1.781601 0.000000 7.130256 5.758303 4.464189 7.146555 3.491518 4.440018 4.114093 2.034159 4.138239 5.463454 5.526425 5.478244 1.085532 5.721209 6.158706 5.730801 5.861786 1.774999 1.771768 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.1884,2.1886,-.0817;1.8621,-1.0035,-1.3372;.4191,-2.0487,1.0866;2.6676,-.3098,1.4986;-2.2536,-.0548,.1738;-.7578,.3211,-.337;-3.1802,.9257,-.6547;-2.4432,-1.4251,-.5846;-2.4055,-.0311,1.641;.3089,.5557,.5084;1.2846,-.6357,.4636;-3.436,2.2654,-.2015;-3.6315,-2.2103,-.378;.0084,.7075,1.5504;-2.5814,2.907,-.4131;-3.6602,2.2923,.8635;-4.2987,2.6235,-.7552;-4.4907,-1.7396,-.8529;-3.8302,-2.3543,.6833;-3.4475,-3.1756,-.8393; 0.4368540 0.2674624 0.2122300 -482.85381 -482.84401 -101.58439 -101.58313 -77.22361 -62.50693 -62.49717 -56.32763 -56.32313 -56.32310 -56.31765 -56.31349 -56.31344 -19.19643 -19.17560 -19.17556 -19.11834 -10.36923 -10.33233 -10.22735 -10.22691 -9.49999 -9.49880 -8.71689 -8.70703 -7.26524 -7.26399 -7.25423 -7.25404 -7.25306 -7.25285 -6.70431 -6.54953 -6.53895 -6.53462 -6.53455 -6.52524 -6.52501 -4.86700 -4.86597 -4.86500 -2.66021 -2.65600 -2.65594 -2.64976 -2.64593 -2.64573 -2.64410 -2.64410 -2.63485 -2.63485 -1.14446 -1.09133 -1.06505 -1.00651 -0.96189 -0.86184 -0.83695 -0.81244 -0.75839 -0.72403 -0.71155 -0.64337 -0.60044 -0.56767 -0.54794 -0.52814 -0.51270 -0.49934 -0.48145 -0.47364 -0.47100 -0.46265 -0.45793 -0.44428 -0.39971 -0.38369 -0.37512 -0.37043 -0.36751 -0.36181 -0.35327 -0.34600 -0.34042 -0.33749 -0.32863 -0.32279 -0.31714 -0.30681 -0.30106 -0.29572 -0.06422 -0.05015 -0.02198 -0.00454 -0.00374 0.01456 0.01583 0.02333 0.02631 0.03682 0.04100 0.04728 0.04962 0.05959 0.06397 0.06707 0.07090 0.07253 0.07788 0.08257 0.08623 0.08883 0.09433 0.09785 0.09874 0.10386 0.10650 0.11005 0.11541 0.11701 0.12433 0.12642 0.12886 0.13589 0.14806 0.15121 0.15605 0.15843 0.16167 0.16896 0.17181 0.17442 0.17989 0.18469 0.19032 0.19862 0.20348 0.21134 0.21741 0.22096 0.22992 0.24219 0.24990 0.25936 0.26413 0.27337 0.28673 0.28981 0.29242 0.29697 0.30425 0.30979 0.31910 0.32590 0.32965 0.33880 0.34458 0.35157 0.36176 0.36785 0.37768 0.38130 0.38677 0.39787 0.41176 0.41955 0.42533 0.42966 0.43503 0.44247 0.45401 0.45891 0.46078 0.46683 0.47104 0.48354 0.48818 0.49975 0.50362 0.50972 0.51386 0.52812 0.53409 0.55136 0.56167 0.56621 0.57093 0.60289 0.62003 0.63164 0.63360 0.64533 0.64864 0.65980 0.66982 0.67434 0.68294 0.70794 0.70965 0.72397 0.73653 0.74844 0.76921 0.77686 0.79178 0.79965 0.80758 0.84106 0.85234 0.85587 0.87901 0.88533 0.90524 0.92290 0.92982 0.93722 0.94166 0.95480 0.97804 0.98664 1.00485 1.01868 1.03935 1.04493 1.04740 1.05643 1.06676 1.07035 1.08846 1.11934 1.13160 1.14120 1.17252 1.17652 1.18736 1.19522 1.21254 1.23049 1.26000 1.26368 1.27005 1.28791 1.33309 1.34698 1.37831 1.38758 1.42365 1.45475 1.46296 1.50569 1.53800 1.55432 1.55899 1.57531 1.58398 1.58507 1.59504 1.64323 1.64795 1.66527 1.67966 1.68810 1.69941 1.71404 1.72654 1.73272 1.75718 1.77367 1.79911 1.84630 1.86323 1.87755 1.88488 1.94755 1.98576 2.01946 2.02862 2.03359 2.05830 2.07371 2.08139 2.12790 2.13604 2.14115 2.17001 2.17792 2.20391 2.25071 2.29286 2.31771 2.35755 2.37112 2.43144 2.44007 2.47616 2.48265 2.49133 2.49723 2.51016 2.52157 2.53450 2.54548 2.57650 2.62658 2.64255 2.73426 2.77037 2.77838 2.79782 2.81359 2.82958 2.83561 2.85180 2.88293 2.89317 2.95507 2.97360 2.98671 3.00603 3.01469 3.02017 3.05778 3.08962 3.09961 3.11421 3.11912 3.16042 3.22171 3.27567 3.41506 3.45182 3.59513 3.74218 3.78581 3.78974 3.80861 3.81295 3.99447 4.00852 4.02728 4.13896 4.16920 4.18389 4.19548 4.25767 4.27685 4.33626 4.37488 4.52335 4.55498 4.98062 5.00068 5.01483 5.03425 5.05855 5.09639 5.14241 5.16856 5.27526 5.44421 5.50653 5.52750 6.77021 6.78977 7.29360 7.56305 7.59595 7.61100 7.64370 7.67698 7.74954 9.74993 9.78398 13.95621 13.97962 14.11652 23.40536 23.68924 23.91640 23.91879 25.93807 25.98424 25.99081 26.08637 26.41930 26.71237 48.02687 48.04646 49.87491 49.88537 49.89166 49.93417 163.38897 215.74765 215.78574 289.76274 289.79257 289.80783 289.84111 289.90448 289.957411020 .844431020 .87192 1-A. -3.6035 0.8541 -1.0573 3.8513 -106.2829 -110.1875 -128.7980 0.8207 5.4875 1.3584 8.8065 4.9020 -13.7085 0.8207 5.4875 1.3584 -17.3155 31.2889 -52.7896 -30.0900 5.6166 -30.9745 47.3064 8.0925 -16.7531 -0.7837 -3119.6333 -1556.6042 -770.8384 54.8748 15.5095 42.0964 13.0103 -37.9420 40.8853 -670.0157 -735.2977 -400.1145 20.4923 -17.3304 3.7203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; 0.000000 3.631928 0.000000 4.559722 3.079750 0.000000 3.416094 3.089571 2.920935 0.000000 3.812291 4.765029 3.981491 5.303355 0.000000 2.782996 3.155843 2.977700 3.972719 1.634409 0.000000 4.310000 5.326650 5.264718 6.443461 1.585444 2.531248 0.000000 5.116759 5.088689 3.738652 5.854644 1.580375 2.462203 2.481570 0.000000 3.868464 5.652838 4.528324 5.403433 1.484880 2.596446 2.613971 2.634025 0.000000 1.994165 2.932927 2.694406 2.739305 2.655381 1.390861 3.723808 3.555757 2.964108 0.000000 2.965080 1.973762 1.804625 1.790179 3.850180 2.388398 4.917476 4.273203 4.338006 1.550384 0.000000 4.043589 5.805908 6.228196 6.827916 2.656303 3.275099 1.460951 3.884253 3.176992 4.163635 5.500776 0.000000 6.424483 6.524596 4.991394 7.229246 2.651997 3.879321 3.134240 1.464554 3.319070 4.948846 5.704626 4.508617 0.000000 2.503239 3.893779 2.856258 2.878490 2.749422 2.072487 4.071365 3.634822 2.534435 1.089324 2.161218 4.535199 4.882216 0.000000 3.301872 5.114673 6.007268 6.263947 3.006816 3.049276 2.094189 4.311316 3.600078 3.764296 5.013385 1.090635 5.193670 4.320915 0.000000 4.097012 6.408816 6.548966 6.961643 2.862745 3.688780 2.102932 4.231753 2.833306 4.339959 5.814681 1.090065 4.745123 4.472595 1.796269 0.000000 5.023896 6.556789 7.118304 7.837578 3.515492 4.195151 2.041370 4.498245 4.115205 5.184480 6.449243 1.086923 4.898715 5.599690 1.785399 1.787905 0.000000 6.707806 6.925684 5.804654 7.916456 2.943985 4.251361 2.836692 2.098510 3.719724 5.459584 6.320451 4.126261 1.090065 5.512267 4.922409 4.447599 4.288057 0.000000 6.599596 7.120542 5.326062 7.395884 2.907706 4.296892 3.589222 2.102007 3.052211 5.167595 6.039435 4.805948 1.090181 4.873894 5.561033 4.794893 5.268090 1.797357 0.000000 7.152555 6.755593 5.018507 7.550842 3.515001 4.475210 4.047654 2.040864 4.249611 5.513709 6.016113 5.472856 1.086843 5.475667 6.086580 5.789076 5.826105 1.788466 1.787802 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6661,2.189,.364;2.1043,-.5663,-1.515;.9615,-2.347,.7228;2.8196,-.2209,1.4707;-2.3268,-.166,.191;-.7559,-.121,-.258;-3.0785,.5526,-1.0057;-2.6372,-1.6962,-.0536;-2.5484,.3924,1.549;.261,.2525,.6143;1.488,-.6599,.3577;-3.0856,2.008,-1.1333;-3.9911,-2.2293,.1131;-.0268,.1632,1.6611;-2.0961,2.3509,-1.4377;-3.3836,2.467,-.1905;-3.8137,2.2288,-1.9095;-4.6564,-1.7729,-.6199;-4.3403,-2.0425,1.1288;-3.9024,-3.2975,-.0668; 0.4304085 0.2495804 0.2058947 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= 414 414 414 414 414 MxSgAt= 20 MxSgA2= 20. 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= 404 RedAO= T EigKep= 1.80D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 20 MxSgA2= 20. 1 -1.41771530e+00 3.36032392e-01 -4.15975739e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 0.000696036 0.013488349 0.005631922 0.006221820 0.004409829 -0.017814430 -0.006420257 -0.015490279 -0.000436863 0.013511489 -0.003756118 0.010861728 -0.000117252 0.004839299 -0.008403995 -0.006867380 0.001793511 -0.003640154 -0.002060954 -0.004001408 -0.004517187 0.005498578 0.001506550 -0.000370253 -0.001124114 -0.003564944 0.008795952 0.002595304 -0.004791078 0.007264267 -0.002220949 0.001757057 0.001777844 -0.003267702 0.009593947 0.008436705 -0.010144663 -0.007867819 -0.003132668 0.000040375 0.001896492 -0.002408336 0.002259786 0.000351519 -0.000881820 0.000052248 -0.002650382 0.000429205 -0.001072804 0.000285215 -0.001915035 -0.000511327 0.002543235 -0.000100576 0.001323544 -0.000210148 0.002014083 0.001608223 -0.000132828 -0.001590391 0.017814430 0.005766863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6867.87380268190 -6867.87380288675 -0.000000204855 -6867.87380288859 -0.000000001834 -6867.87380288908 -0.000000000487 -6867.87380288913 -0.000000000058 -6867.87380288902 0.000000000109 -6867.87380289 6 6.857333908703e+03 -2.089614028811e+04 4.912490677955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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) PT54328.500S 2024-05-16T20:01:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.058670 -0.021544 -0.000143 0.064225 0.463241 -0.061522 -0.207458 -0.224084 -0.387076 -0.765780 0.338831 -0.313452 -0.307031 0.313236 0.189022 0.198105 0.192300 0.196417 0.197200 0.194184 -0.00000 -482.85633 -482.84335 -101.58735 -101.58483 -77.22553 -62.50912 -62.49633 -56.32994 -56.32531 -56.32529 -56.31681 -56.31270 -56.31263 -19.19890 -19.17690 -19.17643 -19.11778 -10.37819 -10.33652 -10.23100 -10.23081 -9.50197 -9.49940 -8.71866 -8.70592 -7.26739 -7.26481 -7.25623 -7.25606 -7.25370 -7.25350 -6.70553 -6.55142 -6.53765 -6.53630 -6.53626 -6.52424 -6.52395 -4.86838 -4.86730 -4.86610 -2.66196 -2.65776 -2.65772 -2.64841 -2.64573 -2.64573 -2.64474 -2.64450 -2.63386 -2.63386 -1.13973 -1.08648 -1.05928 -1.00206 -0.94922 -0.85661 -0.82862 -0.80799 -0.75700 -0.72670 -0.71310 -0.63842 -0.60188 -0.56481 -0.54180 -0.52514 -0.50591 -0.49520 -0.47908 -0.47206 -0.46687 -0.45868 -0.45346 -0.44642 -0.40892 -0.38247 -0.37351 -0.36605 -0.36257 -0.36009 -0.35227 -0.35087 -0.34000 -0.33854 -0.33179 -0.32240 -0.31638 -0.30810 -0.30263 -0.29899 -0.07813 -0.06357 -0.03204 -0.01132 -0.00532 0.01210 0.01549 0.02091 0.02506 0.03446 0.04255 0.04525 0.05074 0.05660 0.06325 0.06678 0.07120 0.07451 0.07533 0.07915 0.08536 0.08694 0.09236 0.09409 0.09841 0.09981 0.10513 0.10784 0.11316 0.11541 0.11683 0.12841 0.13051 0.13287 0.13944 0.13997 0.14343 0.15811 0.15973 0.16237 0.16850 0.17166 0.17324 0.18327 0.18794 0.19833 0.19994 0.20449 0.21459 0.21963 0.23429 0.24015 0.24791 0.25323 0.27059 0.27142 0.27944 0.28454 0.28975 0.29413 0.30283 0.30721 0.31901 0.32013 0.32940 0.33268 0.33971 0.35207 0.35637 0.36478 0.37144 0.37712 0.38996 0.39743 0.40509 0.41214 0.41980 0.42348 0.43045 0.44177 0.44626 0.45590 0.45956 0.46605 0.47497 0.48012 0.48965 0.49777 0.50223 0.51086 0.51867 0.52604 0.52905 0.54916 0.55793 0.56867 0.58729 0.60368 0.60471 0.62339 0.63102 0.63343 0.64074 0.65457 0.66865 0.67572 0.68729 0.69118 0.70820 0.72056 0.73134 0.73711 0.75262 0.77132 0.77459 0.78113 0.80734 0.83247 0.83673 0.85916 0.86731 0.88680 0.90092 0.90629 0.92373 0.93086 0.93667 0.93887 0.95751 0.98136 0.99072 1.01290 1.02164 1.02837 1.03901 1.05043 1.06119 1.06856 1.08889 1.10246 1.11340 1.13157 1.16505 1.17493 1.18174 1.19618 1.20480 1.22946 1.24310 1.25624 1.26776 1.27546 1.31231 1.34282 1.37151 1.38958 1.42699 1.44371 1.45276 1.49178 1.53432 1.54187 1.55851 1.56456 1.57262 1.57357 1.60081 1.61857 1.65249 1.66384 1.67208 1.67761 1.69366 1.69995 1.70987 1.73387 1.73993 1.75799 1.79231 1.81657 1.85202 1.86513 1.88169 1.94669 1.97578 1.99237 1.99987 2.02510 2.04845 2.06612 2.07705 2.12161 2.12663 2.15017 2.16981 2.17451 2.18564 2.22740 2.27109 2.30985 2.33955 2.34950 2.43114 2.43816 2.47246 2.47968 2.48410 2.49687 2.50442 2.51212 2.51704 2.53929 2.55505 2.62467 2.63362 2.72729 2.75098 2.75628 2.79587 2.80613 2.82065 2.82783 2.84482 2.86654 2.88518 2.95138 2.95548 2.97487 2.98609 2.99528 3.01501 3.03081 3.06891 3.07719 3.09332 3.09791 3.12774 3.21527 3.25011 3.40643 3.44325 3.58533 3.73431 3.77836 3.78526 3.80121 3.80737 3.96605 3.99204 4.00537 4.14059 4.16818 4.18400 4.18980 4.25026 4.26546 4.31165 4.34912 4.50778 4.53761 4.97232 4.98916 5.01166 5.03523 5.05576 5.08958 5.12551 5.17151 5.26600 5.41024 5.46286 5.50930 6.73120 6.77144 7.28651 7.56499 7.59703 7.60292 7.64165 7.67742 7.72198 9.73605 9.74300 13.95243 13.95515 14.09251 23.39074 23.68111 23.90248 23.90540 25.89108 25.95445 25.97095 26.03384 26.38081 26.64262 47.99344 48.03020 49.86892 49.87791 49.88537 49.92709 163.37828 215.72913 215.73885 289.76680 289.79012 289.79816 289.83889 289.89886 289.929381020 .802561020 .85107 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.040958 -0.039197 0.002013 0.023273 0.565848 -0.069969 -0.253927 -0.250823 -0.412928 -0.554585 0.146555 -0.299071 -0.323425 0.315064 0.188139 0.207351 0.194885 0.201115 0.202662 0.197981 -0.00000 -1.41490539e+00 -8.53390991e-02 -7.90852315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5963 -0.2169 -2.0101 4.1257 -106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124 8.7379 1.8645 -10.6024 5.0558 8.1844 -6.5124 -33.9223 37.7714 -47.3272 -27.8603 -12.9042 -34.9328 38.9807 12.6305 -18.0354 19.1993 -3291.2353 -1520.0308 -812.5207 160.5884 15.7513 53.2587 9.6174 -44.0064 28.3982 -725.3117 -756.0924 -410.9681 -39.4314 -1.4119 -0.8700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6867.8738029 5.591E-9 1.053E-5 6.6517828,2.0569517,-8.7087345,-0.7788086,6.7249952,4.4426599 C01 [X(C4H7Br2Cl2O4P1)] -1.4467647 0.3375504 -0.6539259 0.000005882 0.000012517 -0.000013400 -0.000006553 0.000000736 -0.000019358 -0.000002585 -0.000009230 -0.000009041 -0.000001047 0.000011969 -0.000024615 0.000017322 -0.000000750 0.000019866 -0.000002929 -0.000000201 0.000000875 -0.000017752 0.000004377 -0.000009949 -0.000017391 -0.000018373 0.000005002 0.000008103 0.000004705 0.000003509 0.000003194 -0.000000342 -0.000024358 0.000005893 0.000015032 0.000011144 0.000001917 -0.000004769 -0.000000097 0.000013946 -0.000001546 0.000014800 0.000005647 0.000010970 -0.000000799 -0.000002080 0.000002081 -0.000005879 0.000003102 0.000004374 -0.000000060 -0.000002832 -0.000002161 -0.000001666 -0.000006634 -0.000011685 0.000016604 0.000001001 -0.000006156 0.000019720 -0.000006205 -0.000011549 0.000017703 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Naled CONF9 water EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; Optimization Naled CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/Naled/gaussian/water/CONF9/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 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9942 1.9738 1.8046 1.7902 1.6344 1.5854 1.5804 1.4849 1.3909 1.461 1.4646 1.5504 1.0893 1.0906 1.0901 1.0869 1.0901 1.0902 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 103.6417 99.9607 112.601 103.2313 116.6833 118.4468 122.5365 121.3183 121.0929 109.3049 112.9522 104.7056 108.4693 112.7966 108.6569 109.1121 110.2418 112.1008 108.6897 106.6088 109.9652 109.4621 110.1983 105.5505 110.9163 110.1513 110.4251 109.5908 109.8638 105.2803 111.0519 110.483 110.4129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 4 134.2301 -119.4051 7.2481 -78.2302 177.8886 46.1429 -175.1895 -68.4942 62.2006 -95.6753 140.777 20.3642 71.905 -50.3341 -169.5666 63.9321 -58.3431 -177.2337 -63.9055 176.761 59.1066 57.424 -61.9095 -179.5639 -179.6244 61.0421 -56.6123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00138 0.00210 0.00354 0.00618 0.00789 0.01304 0.04591 0.06496 0.07568 0.08029 0.08258 0.08271 0.08301 0.08327 0.10465 0.11041 0.11447 0.11762 0.12205 0.13020 0.13948 0.14289 0.15031 0.15222 0.15760 0.16461 0.18003 0.18203 0.18683 0.18704 0.18851 0.18903 0.19487 0.20610 0.25122 0.27253 0.27993 0.29876 0.31051 0.31346 0.32123 0.34068 0.34143 0.34550 0.34588 0.34666 0.35548 0.35563 0.38156 0.38829 0.41553 0.43136 0.60072 Angle between quadratic step and forces= 78.93 degrees. 1 2 3 0.00122799 0.00000132 0.00000000 0.00000127 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.76843 3.72987 3.41025 3.38295 3.08859 2.99605 2.98648 2.80602 2.62835 2.76080 2.76761 2.92980 2.05852 2.06100 2.05992 2.05399 2.05992 2.06014 2.05384 1.80889 1.74464 1.96526 1.80173 2.03651 2.06729 2.13867 2.11740 2.11347 1.90773 1.97139 1.82746 1.89315 1.96867 1.89642 1.90437 1.92408 1.95653 1.89699 1.86068 1.91925 1.91047 1.92332 1.84220 1.93585 1.92250 1.92728 1.91272 1.91748 1.83749 1.93822 1.92829 1.92707 2.34276 -2.08401 0.12650 -1.36537 3.10474 0.80535 -3.05763 -1.19545 1.08561 -1.66985 2.45702 0.35542 1.25498 -0.87850 -2.95950 1.11583 -1.01828 -3.09331 -1.11536 3.08506 1.03161 1.00224 -1.08052 -3.13398 -3.13504 1.06539 -0.98807 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00009 -0.00009 -0.00001 0.00008 0.00000 -0.00000 -0.00003 0.00001 -0.00007 -0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00003 0.00006 0.00004 -0.00024 0.00011 -0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00012 -0.00007 -0.00001 -0.00004 -0.00004 0.00005 0.00005 -0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00035 -0.00035 -0.00031 -0.00040 -0.00035 -0.00042 0.00054 0.00053 0.00054 -0.00035 -0.00031 -0.00037 -0.00254 -0.00252 -0.00253 -0.00070 -0.00070 -0.00070 0.00007 0.00012 0.00012 0.00004 0.00010 0.00009 0.00010 0.00015 0.00015 0.00005 0.00002 0.00009 -0.00009 -0.00001 0.00008 0.00000 -0.00000 -0.00003 0.00001 -0.00007 -0.00005 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00003 0.00006 0.00004 -0.00024 0.00011 -0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00004 0.00004 0.00012 -0.00007 -0.00001 -0.00004 -0.00004 0.00005 0.00005 -0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00035 -0.00035 -0.00031 -0.00040 -0.00035 -0.00042 0.00054 0.00053 0.00054 -0.00035 -0.00031 -0.00037 -0.00254 -0.00252 -0.00253 -0.00070 -0.00070 -0.00070 0.00007 0.00012 0.00012 0.00004 0.00010 0.00009 0.00010 0.00015 0.00015 3.76848 3.72989 3.41033 3.38285 3.08857 2.99613 2.98648 2.80601 2.62831 2.76081 2.76754 2.92975 2.05853 2.06102 2.05992 2.05398 2.05993 2.06015 2.05384 1.80889 1.74460 1.96526 1.80173 2.03648 2.06734 2.13871 2.11717 2.11358 1.90770 1.97134 1.82744 1.89320 1.96868 1.89644 1.90434 1.92409 1.95654 1.89700 1.86064 1.91930 1.91059 1.92325 1.84219 1.93581 1.92247 1.92733 1.91277 1.91748 1.83750 1.93820 1.92827 1.92706 2.34241 -2.08436 0.12619 -1.36577 3.10439 0.80493 -3.05710 -1.19492 1.08614 -1.67020 2.45671 0.35505 1.25244 -0.88101 -2.96202 1.11512 -1.01898 -3.09401 -1.11529 3.08519 1.03172 1.00228 -1.08043 -3.13389 -3.13494 1.06554 -0.98792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.005337 0.001228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614342e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 404 A 404 688 421 91 91 2258.4588763719 20 20 20 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 -0.0265983962 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.631928 0.000000 4.559722 3.079750 0.000000 3.416094 3.089571 2.920935 0.000000 3.812291 4.765029 3.981491 5.303355 0.000000 2.782996 3.155843 2.977700 3.972719 1.634409 0.000000 4.310000 5.326650 5.264718 6.443461 1.585444 2.531248 0.000000 5.116759 5.088689 3.738652 5.854644 1.580375 2.462203 2.481570 0.000000 3.868464 5.652838 4.528324 5.403433 1.484880 2.596446 2.613971 2.634025 0.000000 1.994165 2.932927 2.694406 2.739305 2.655381 1.390861 3.723808 3.555757 2.964108 0.000000 2.965080 1.973762 1.804625 1.790179 3.850180 2.388398 4.917476 4.273203 4.338006 1.550384 0.000000 4.043589 5.805908 6.228196 6.827916 2.656303 3.275099 1.460951 3.884253 3.176992 4.163635 5.500776 0.000000 6.424483 6.524596 4.991394 7.229246 2.651997 3.879321 3.134240 1.464554 3.319070 4.948846 5.704626 4.508617 0.000000 2.503239 3.893779 2.856258 2.878490 2.749422 2.072487 4.071365 3.634822 2.534435 1.089324 2.161218 4.535199 4.882216 0.000000 3.301872 5.114673 6.007268 6.263947 3.006816 3.049276 2.094189 4.311316 3.600078 3.764296 5.013385 1.090635 5.193670 4.320915 0.000000 4.097012 6.408816 6.548966 6.961643 2.862745 3.688780 2.102932 4.231753 2.833306 4.339959 5.814681 1.090065 4.745123 4.472595 1.796269 0.000000 5.023896 6.556789 7.118304 7.837578 3.515492 4.195151 2.041370 4.498245 4.115205 5.184480 6.449243 1.086923 4.898715 5.599690 1.785399 1.787905 0.000000 6.707806 6.925684 5.804654 7.916456 2.943985 4.251361 2.836692 2.098510 3.719724 5.459584 6.320451 4.126261 1.090065 5.512267 4.922409 4.447599 4.288057 0.000000 6.599596 7.120542 5.326062 7.395884 2.907706 4.296892 3.589222 2.102007 3.052211 5.167595 6.039435 4.805948 1.090181 4.873894 5.561033 4.794893 5.268090 1.797357 0.000000 7.152555 6.755593 5.018507 7.550842 3.515001 4.475210 4.047654 2.040864 4.249611 5.513709 6.016113 5.472856 1.086843 5.475667 6.086580 5.789076 5.826105 1.788466 1.787802 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6661,2.189,.364;2.1043,-.5663,-1.515;.9615,-2.347,.7228;2.8196,-.2209,1.4707;-2.3268,-.166,.191;-.7559,-.121,-.258;-3.0785,.5526,-1.0057;-2.6372,-1.6962,-.0536;-2.5484,.3924,1.549;.261,.2525,.6143;1.488,-.6599,.3577;-3.0856,2.008,-1.1333;-3.9911,-2.2293,.1131;-.0268,.1632,1.6611;-2.0961,2.3509,-1.4377;-3.3836,2.467,-.1905;-3.8137,2.2288,-1.9095;-4.6564,-1.7729,-.6199;-4.3403,-2.0425,1.1288;-3.9024,-3.2975,-.0668; 0.4304085 0.2495804 0.2058947 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= 404 RedAO= T EigKep= 1.80D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.87380288899 -6867.87380289 1 6.857333909590e+03 -2.089614027766e+04 4.912490666619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6157 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3384066284. 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= 81810 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.52D-14 1.59D-09 XBig12= 1.31D+02 3.24D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.52D-14 1.59D-09 XBig12= 2.17D+01 4.84D-01. 60 vectors produced by pass 2 Test12= 4.52D-14 1.59D-09 XBig12= 7.74D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 4.52D-14 1.59D-09 XBig12= 1.23D-02 1.49D-02. 60 vectors produced by pass 4 Test12= 4.52D-14 1.59D-09 XBig12= 6.54D-05 1.07D-03. 52 vectors produced by pass 5 Test12= 4.52D-14 1.59D-09 XBig12= 1.57D-07 4.39D-05. 26 vectors produced by pass 6 Test12= 4.52D-14 1.59D-09 XBig12= 2.81D-10 1.44D-06. 5 vectors produced by pass 7 Test12= 4.52D-14 1.59D-09 XBig12= 5.77D-13 7.56D-08. 3 vectors produced by pass 8 Test12= 4.52D-14 1.59D-09 XBig12= 1.39D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.794 11.425 204.151 2.869 -2.955 182.111 194.777 18.684 232.596 0.863 -2.117 214.606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13378.400S 2024-05-16T20:10:57.000 -482.85633 -482.84336 -101.58735 -101.58483 -77.22553 -62.50912 -62.49633 -56.32994 -56.32531 -56.32529 -56.31681 -56.31270 -56.31263 -19.19890 -19.17690 -19.17643 -19.11778 -10.37819 -10.33652 -10.23100 -10.23081 -9.50197 -9.49940 -8.71866 -8.70592 -7.26739 -7.26481 -7.25623 -7.25606 -7.25370 -7.25350 -6.70553 -6.55142 -6.53765 -6.53630 -6.53626 -6.52424 -6.52395 -4.86838 -4.86730 -4.86610 -2.66196 -2.65776 -2.65772 -2.64841 -2.64573 -2.64573 -2.64474 -2.64450 -2.63386 -2.63386 -1.13973 -1.08648 -1.05928 -1.00206 -0.94922 -0.85661 -0.82862 -0.80799 -0.75700 -0.72670 -0.71310 -0.63842 -0.60188 -0.56481 -0.54180 -0.52514 -0.50591 -0.49520 -0.47908 -0.47206 -0.46687 -0.45868 -0.45346 -0.44642 -0.40892 -0.38247 -0.37351 -0.36605 -0.36257 -0.36009 -0.35227 -0.35087 -0.34000 -0.33854 -0.33179 -0.32240 -0.31638 -0.30810 -0.30263 -0.29899 -0.07813 -0.06357 -0.03204 -0.01132 -0.00532 0.01210 0.01549 0.02091 0.02506 0.03446 0.04255 0.04525 0.05074 0.05660 0.06325 0.06678 0.07120 0.07451 0.07533 0.07915 0.08536 0.08694 0.09236 0.09409 0.09841 0.09981 0.10513 0.10784 0.11316 0.11541 0.11683 0.12841 0.13051 0.13287 0.13944 0.13997 0.14343 0.15811 0.15973 0.16237 0.16850 0.17166 0.17324 0.18327 0.18794 0.19833 0.19994 0.20449 0.21459 0.21963 0.23429 0.24015 0.24791 0.25323 0.27059 0.27142 0.27944 0.28454 0.28975 0.29413 0.30283 0.30721 0.31901 0.32013 0.32940 0.33268 0.33971 0.35207 0.35637 0.36478 0.37144 0.37712 0.38996 0.39743 0.40509 0.41214 0.41980 0.42348 0.43045 0.44177 0.44626 0.45590 0.45956 0.46605 0.47497 0.48012 0.48965 0.49777 0.50223 0.51086 0.51867 0.52604 0.52905 0.54916 0.55793 0.56867 0.58729 0.60368 0.60471 0.62339 0.63102 0.63343 0.64074 0.65457 0.66865 0.67572 0.68729 0.69118 0.70820 0.72056 0.73134 0.73711 0.75262 0.77132 0.77459 0.78113 0.80734 0.83247 0.83673 0.85916 0.86731 0.88680 0.90092 0.90629 0.92373 0.93086 0.93667 0.93887 0.95751 0.98136 0.99072 1.01290 1.02164 1.02837 1.03901 1.05043 1.06119 1.06856 1.08889 1.10246 1.11340 1.13157 1.16505 1.17493 1.18174 1.19618 1.20480 1.22946 1.24310 1.25624 1.26776 1.27546 1.31231 1.34282 1.37151 1.38958 1.42699 1.44371 1.45276 1.49178 1.53432 1.54187 1.55851 1.56456 1.57262 1.57357 1.60081 1.61857 1.65249 1.66384 1.67208 1.67761 1.69366 1.69995 1.70987 1.73387 1.73993 1.75799 1.79231 1.81657 1.85202 1.86513 1.88169 1.94669 1.97578 1.99237 1.99987 2.02510 2.04845 2.06612 2.07705 2.12161 2.12663 2.15017 2.16981 2.17451 2.18564 2.22740 2.27109 2.30985 2.33955 2.34950 2.43114 2.43816 2.47246 2.47968 2.48410 2.49687 2.50442 2.51212 2.51704 2.53929 2.55505 2.62467 2.63362 2.72729 2.75098 2.75628 2.79587 2.80613 2.82065 2.82783 2.84482 2.86654 2.88518 2.95138 2.95548 2.97487 2.98609 2.99528 3.01501 3.03081 3.06891 3.07719 3.09332 3.09791 3.12774 3.21527 3.25011 3.40643 3.44325 3.58533 3.73431 3.77836 3.78526 3.80121 3.80737 3.96605 3.99204 4.00537 4.14059 4.16818 4.18400 4.18980 4.25026 4.26546 4.31165 4.34912 4.50778 4.53761 4.97232 4.98916 5.01166 5.03523 5.05576 5.08958 5.12551 5.17151 5.26600 5.41024 5.46286 5.50930 6.73120 6.77144 7.28651 7.56499 7.59703 7.60292 7.64165 7.67742 7.72198 9.73605 9.74300 13.95243 13.95515 14.09251 23.39074 23.68111 23.90248 23.90540 25.89108 25.95445 25.97095 26.03384 26.38081 26.64262 47.99344 48.03020 49.86892 49.87791 49.88537 49.92709 163.37828 215.72913 215.73885 289.76680 289.79012 289.79816 289.83889 289.89886 289.929381020 .802561020 .85107 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.040958 -0.039197 0.002013 0.023273 0.565848 -0.069970 -0.253927 -0.250823 -0.412928 -0.554586 0.146555 -0.299071 -0.323425 0.315064 0.188139 0.207351 0.194885 0.201115 0.202662 0.197981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Cl Cl P O O O O C C C C -0.040958 -0.039197 0.002013 0.023273 0.565848 -0.069970 -0.253927 -0.250823 -0.412928 -0.239522 0.146555 0.291303 0.278333 0.00000 -1.41490487e+00 -8.53384110e-02 -7.90852710e-01 1.84794404e+02 1.14247727e+01 2.04150648e+02 2.86898448e+00 -2.95501740e+00 1.82111171e+02 -8.6822 -0.0067 -0.0028 0.0024 11.9037 19.0959 21.6669 40.0267 42.8916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3185 39.7702 42.5418 55.5941 67.2429 83.2717 99.7906 112.1936 132.9831 145.5686 156.6442 180.9669 184.6019 224.6029 230.0445 256.7711 275.3288 335.6437 365.6595 377.7727 444.2408 465.9768 493.7357 556.0673 645.6093 712.6900 746.1544 775.0045 821.0914 865.5301 995.7433 1010.1532 1030.5189 1119.5146 1166.7445 1167.1061 1190.4344 1193.0501 1224.1581 1273.4056 1380.8423 1469.5255 1471.0568 1475.5974 1475.8561 1478.1925 1478.9915 3056.2968 3059.2316 3123.4214 3143.3114 3147.6566 3171.1025 3173.9565 4.8174 7.5832 10.0577 2.3616 3.2997 1.2651 2.3193 2.0908 13.4604 5.1077 15.2279 16.2878 4.3768 13.3970 34.4503 6.2838 22.4170 11.2916 17.6483 9.9141 10.8324 9.7138 8.9123 7.2713 8.9032 10.1820 8.4614 8.9979 8.4413 13.2895 9.7485 10.6582 8.7118 7.0883 1.2513 1.2556 1.4358 1.3294 9.2435 1.1343 1.1720 1.1245 1.1160 1.0508 1.0585 1.0438 1.0530 1.0291 1.0286 1.0878 1.1100 1.1105 1.1073 1.1080 0.0013 0.0071 0.0107 0.0043 0.0088 0.0052 0.0136 0.0155 0.1402 0.0638 0.2202 0.3143 0.0879 0.3982 1.0742 0.2441 1.0012 0.7495 1.3903 0.8336 1.2595 1.2427 1.2801 1.3247 2.1864 3.0471 2.7756 3.1842 3.3530 5.8657 5.6949 6.4078 5.4509 5.2342 1.0036 1.0077 1.1988 1.1148 8.1614 1.0837 1.3167 1.4307 1.4229 1.3481 1.3584 1.3438 1.3571 5.6637 5.6719 6.2527 6.4617 6.4826 6.5606 6.5765 1.0013 0.5598 2.0080 8.5020 8.2323 2.1336 0.3108 5.1773 0.6453 8.8538 4.3595 1.2257 11.7303 9.1997 0.1619 30.1164 1.0175 13.6058 11.9949 25.1645 30.2785 67.1161 152.5052 62.0272 298.2230 229.4510 14.4984 40.4743 214.4094 512.0944 547.0340 651.7424 288.5443 229.5252 2.1699 2.0013 27.3323 31.2230 456.8493 23.4798 10.6971 0.3731 3.2167 16.7748 27.8981 17.7742 31.8385 33.9128 31.5790 27.5834 16.8514 15.7368 9.7195 8.4992 0.02 0.02 -0.07 0.01 -0.05 0.02 -0.03 0.03 0.07 -0.01 0.04 0.01 0.01 -0.03 0.01 0.00 0.02 -0.01 -0.02 0.08 0.09 0.03 -0.01 -0.14 0.02 -0.16 0.06 0.00 0.04 -0.02 -0.01 0.02 0.02 -0.11 0.10 0.29 0.03 -0.04 -0.21 -0.00 0.07 -0.01 -0.10 0.22 0.49 -0.29 -0.06 0.32 -0.02 0.16 0.22 0.04 0.01 -0.19 0.01 -0.14 -0.21 0.05 -0.03 -0.31 -0.10 -0.05 0.03 -0.05 -0.03 -0.02 0.19 -0.03 0.10 0.10 0.12 -0.07 0.00 0.01 0.00 0.03 -0.15 0.07 0.11 0.08 -0.02 -0.11 0.03 -0.02 0.00 0.03 -0.01 0.02 -0.08 0.05 0.06 -0.00 0.02 0.18 0.08 0.02 -0.18 0.16 -0.20 0.04 -0.08 0.05 0.23 0.06 0.16 0.08 0.06 -0.00 0.29 0.13 -0.06 -0.03 0.19 -0.33 -0.33 0.25 -0.27 -0.25 0.15 -0.13 -0.08 -0.07 -0.13 0.17 0.07 0.04 0.06 -0.07 -0.13 -0.09 -0.02 0.11 -0.03 0.01 0.03 -0.03 -0.14 -0.01 -0.01 0.07 0.06 -0.16 0.04 0.05 0.06 0.04 0.03 -0.02 -0.07 -0.05 0.02 -0.03 -0.02 -0.05 0.08 0.17 -0.19 0.15 0.20 0.00 -0.04 -0.04 -0.02 0.15 0.34 -0.21 -0.01 0.16 0.05 0.11 0.08 -0.25 0.26 0.33 -0.02 0.11 0.26 -0.31 0.15 0.11 -0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.02 -0.01 0.02 -0.01 -0.00 -0.01 -0.04 0.00 0.01 -0.03 0.03 0.06 -0.01 -0.01 0.00 -0.13 -0.02 -0.09 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.16 0.06 0.01 0.04 -0.05 0.18 -0.02 -0.01 -0.01 0.22 -0.01 0.11 0.12 0.07 -0.00 0.25 0.14 -0.05 -0.21 0.14 0.53 0.39 -0.32 0.35 -0.01 0.00 -0.14 0.01 0.01 -0.06 -0.00 0.04 0.01 -0.04 0.01 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.07 -0.03 0.01 0.03 -0.04 -0.00 0.11 -0.01 -0.03 0.02 0.02 -0.09 0.10 -0.01 0.02 0.01 -0.02 0.01 0.00 0.28 -0.01 -0.06 -0.02 -0.04 -0.11 0.01 0.05 0.01 0.30 -0.30 -0.31 0.59 0.18 -0.06 0.17 0.07 0.06 0.07 -0.12 -0.25 -0.17 0.06 -0.17 0.02 -0.05 0.02 0.01 -0.00 -0.02 -0.02 0.02 0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.03 -0.02 -0.02 0.01 -0.01 0.03 -0.03 0.02 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.01 0.05 -0.02 0.01 0.01 -0.02 0.00 0.01 0.02 0.02 0.20 0.05 0.56 -0.48 -0.07 -0.13 0.46 -0.02 -0.38 0.04 -0.09 -0.07 -0.05 0.05 -0.03 0.04 -0.04 0.09 -0.05 0.03 0.04 0.05 -0.06 -0.02 -0.04 0.02 -0.02 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.00 0.03 -0.06 -0.03 0.02 0.03 0.01 0.00 0.00 0.05 -0.01 0.01 -0.01 0.01 -0.05 -0.00 0.01 -0.04 0.05 0.03 0.03 0.02 -0.01 0.06 -0.01 -0.03 -0.05 0.10 -0.01 0.15 -0.04 0.03 0.00 0.16 0.06 -0.05 0.12 -0.41 -0.28 -0.16 0.46 -0.10 0.13 -0.09 0.60 0.04 -0.03 -0.02 -0.05 0.04 0.02 0.04 -0.02 0.02 -0.00 0.00 0.02 -0.00 -0.01 -0.04 0.01 -0.02 0.00 0.03 0.04 -0.04 -0.01 0.00 -0.08 -0.04 -0.04 -0.04 -0.01 -0.02 0.02 -0.00 -0.01 0.03 -0.02 0.05 0.05 0.02 -0.02 0.09 -0.02 0.00 0.01 -0.08 0.07 -0.13 0.17 -0.01 0.13 -0.17 0.08 0.21 0.05 -0.41 -0.18 -0.08 0.44 -0.03 0.11 -0.10 0.61 0.21 -0.06 0.08 0.04 -0.03 -0.04 0.14 0.00 -0.01 -0.17 0.28 0.01 -0.13 -0.04 0.01 -0.13 0.08 -0.09 -0.24 -0.05 0.07 -0.15 -0.04 -0.02 -0.06 -0.13 0.05 -0.09 -0.02 -0.09 -0.05 0.03 -0.06 -0.03 -0.06 -0.09 -0.19 0.04 0.01 -0.11 -0.05 -0.09 0.11 -0.20 0.19 -0.27 0.07 -0.23 0.25 -0.07 -0.35 -0.17 0.07 0.02 -0.16 0.08 0.01 -0.26 0.03 0.02 0.02 0.04 0.01 0.01 0.03 0.01 -0.10 0.07 0.05 0.07 -0.05 -0.04 0.05 -0.11 -0.03 0.04 -0.02 -0.02 0.03 -0.11 -0.02 -0.07 -0.09 -0.07 0.05 -0.19 0.00 0.03 0.04 -0.00 0.02 0.02 0.01 -0.04 -0.11 -0.02 -0.20 0.26 0.07 0.00 0.04 -0.01 -0.05 -0.05 0.01 -0.10 -0.13 -0.02 -0.03 -0.15 -0.04 -0.12 0.34 0.05 -0.10 0.47 0.06 -0.49 0.22 0.19 -0.02 -0.03 0.00 -0.16 0.02 -0.01 0.03 -0.05 -0.00 -0.21 0.06 0.20 0.21 -0.02 -0.07 0.13 -0.02 -0.28 -0.01 -0.05 0.06 0.14 -0.02 0.06 0.56 0.06 -0.04 -0.00 -0.04 -0.12 -0.02 -0.02 0.02 0.04 -0.05 0.04 0.06 0.15 -0.03 -0.15 -0.06 -0.17 0.08 -0.07 0.14 -0.05 -0.03 0.00 0.13 -0.05 -0.05 0.14 0.34 0.03 0.08 0.07 -0.01 -0.09 0.16 -0.17 0.01 0.22 -0.01 -0.07 -0.15 -0.03 0.19 -0.08 -0.29 -0.11 -0.00 0.20 0.01 -0.06 0.03 0.04 0.01 0.17 0.22 -0.09 -0.11 0.03 -0.07 0.03 -0.25 -0.07 -0.02 0.06 0.07 0.08 0.04 0.03 0.01 0.05 -0.07 0.11 -0.07 0.14 0.03 0.14 0.14 0.11 -0.05 0.07 -0.03 0.20 -0.24 0.24 -0.14 -0.01 0.30 0.01 0.24 0.02 -0.04 0.22 0.03 -0.24 0.12 0.05 0.03 -0.02 0.02 0.02 0.01 -0.02 -0.09 0.05 0.02 -0.04 0.06 -0.03 -0.00 -0.05 -0.03 -0.00 -0.05 -0.02 0.08 -0.08 -0.11 -0.01 -0.07 0.15 -0.05 0.14 -0.12 -0.02 -0.00 -0.02 -0.02 0.02 -0.02 0.14 -0.03 0.26 -0.05 -0.05 -0.01 -0.02 -0.00 -0.02 0.09 -0.03 0.12 0.39 -0.25 0.44 -0.03 0.22 0.49 0.02 0.06 -0.00 -0.10 -0.15 -0.01 -0.07 -0.03 -0.13 0.02 0.17 0.00 0.00 0.03 0.03 0.22 -0.12 0.16 0.06 -0.25 -0.03 -0.10 -0.03 -0.10 -0.07 0.03 -0.20 -0.30 -0.05 0.01 -0.15 -0.04 0.05 0.11 0.14 -0.13 -0.08 0.01 -0.13 -0.02 -0.05 -0.01 0.07 -0.02 0.14 -0.13 -0.15 -0.00 -0.16 0.05 -0.15 0.17 -0.26 0.18 0.19 -0.04 0.18 0.14 0.25 0.15 -0.15 -0.16 0.01 -0.15 -0.23 0.00 -0.04 -0.13 -0.06 0.01 -0.01 -0.02 -0.08 -0.06 0.43 -0.04 -0.12 -0.45 0.21 0.24 -0.38 0.02 -0.02 -0.08 -0.01 0.09 -0.13 -0.16 -0.06 0.00 0.03 -0.03 0.02 0.16 0.07 -0.09 -0.08 0.02 0.02 -0.08 0.02 0.05 0.06 -0.04 0.10 -0.01 0.04 0.00 -0.21 0.02 -0.02 0.11 -0.17 0.12 0.13 -0.07 0.13 0.09 0.13 0.12 0.02 0.10 0.01 0.01 0.04 0.01 -0.07 0.04 -0.02 -0.04 -0.07 -0.02 0.01 0.01 -0.00 0.07 -0.02 0.04 -0.01 -0.04 -0.01 0.01 0.03 -0.02 -0.04 0.24 -0.06 -0.16 -0.07 0.02 0.25 -0.03 0.03 -0.23 -0.02 -0.03 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 0.07 -0.05 0.10 0.14 0.28 0.01 -0.03 -0.04 -0.01 0.13 -0.20 0.12 0.16 -0.06 0.13 0.11 0.12 0.12 0.24 0.44 0.01 0.17 0.35 0.01 -0.14 0.26 -0.00 -0.02 -0.13 0.01 -0.06 -0.08 -0.03 0.07 0.43 -0.20 0.31 -0.07 0.33 -0.06 -0.01 -0.08 -0.01 0.06 -0.04 -0.32 -0.04 0.05 -0.14 0.00 -0.06 0.05 0.12 -0.11 0.03 0.12 0.03 0.17 0.24 0.08 0.02 -0.03 0.06 -0.10 -0.11 0.00 -0.02 0.02 0.01 0.12 -0.25 0.11 0.08 0.02 0.05 0.12 0.15 0.02 -0.17 -0.17 0.02 -0.07 -0.12 0.02 -0.01 -0.10 0.01 -0.01 -0.05 -0.00 -0.01 -0.01 0.06 0.14 0.16 0.00 -0.06 -0.12 -0.06 -0.01 0.01 0.00 -0.07 0.26 -0.22 0.32 0.09 -0.16 -0.06 -0.03 0.33 0.01 -0.26 0.12 -0.07 0.07 -0.12 -0.07 0.09 -0.07 -0.02 0.12 -0.05 -0.09 -0.10 0.01 -0.15 -0.03 -0.15 -0.13 0.37 -0.10 -0.07 -0.02 -0.00 -0.14 -0.01 0.02 0.04 -0.03 -0.06 -0.28 -0.24 -0.03 -0.00 -0.07 -0.13 -0.01 0.03 -0.01 -0.01 0.02 -0.07 -0.18 -0.29 0.00 0.30 0.19 0.22 -0.03 0.02 -0.09 0.02 0.17 -0.22 -0.04 0.13 -0.04 -0.02 -0.06 0.36 -0.11 -0.23 -0.01 0.06 -0.08 -0.09 0.15 -0.14 0.10 -0.03 0.18 -0.05 -0.08 -0.08 0.02 -0.07 -0.10 -0.12 -0.02 0.16 -0.04 -0.04 0.17 -0.05 -0.03 0.15 -0.06 0.07 0.04 -0.05 -0.28 -0.22 -0.02 -0.04 -0.05 -0.13 -0.03 -0.04 -0.02 0.01 0.00 -0.03 -0.01 -0.12 0.02 0.03 0.04 0.03 0.01 0.04 0.07 -0.04 0.47 0.05 0.13 -0.18 -0.13 -0.20 0.13 -0.23 0.17 0.09 0.08 0.04 0.09 0.12 -0.01 -0.03 0.04 0.04 -0.22 0.08 -0.11 -0.09 -0.02 0.05 0.02 0.12 0.00 -0.11 0.09 0.08 -0.37 0.17 -0.02 -0.10 0.18 -0.27 -0.26 0.02 -0.02 -0.08 0.01 0.08 -0.09 0.06 -0.00 -0.01 -0.01 0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.05 -0.01 -0.05 -0.06 0.00 -0.19 -0.00 0.08 0.36 -0.17 0.06 -0.14 0.07 -0.10 0.19 0.29 -0.16 -0.08 -0.07 0.11 0.41 -0.12 0.05 0.17 -0.02 0.16 -0.03 -0.00 0.00 0.02 -0.03 0.15 0.43 0.04 0.04 0.03 0.02 0.07 0.02 0.02 0.29 -0.02 0.10 0.10 -0.00 -0.07 -0.02 0.01 -0.09 0.01 -0.04 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 -0.09 -0.01 -0.05 0.20 -0.16 -0.03 0.15 0.24 0.03 -0.00 0.15 0.30 -0.08 -0.16 0.01 -0.16 0.16 -0.21 0.18 0.11 0.10 0.05 0.00 -0.01 -0.05 0.13 -0.06 -0.20 -0.14 0.01 0.17 0.03 0.10 -0.07 0.11 -0.14 -0.11 0.38 -0.20 -0.03 -0.16 -0.16 -0.15 -0.09 0.00 -0.17 -0.11 0.02 -0.20 -0.14 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.03 -0.01 0.03 0.01 -0.09 -0.01 -0.04 0.15 0.17 -0.09 0.19 -0.06 0.06 -0.21 -0.11 -0.07 -0.17 0.26 0.13 -0.12 -0.22 0.01 0.28 -0.02 0.00 0.16 -0.05 -0.10 0.02 -0.13 0.06 -0.03 -0.06 -0.00 0.35 -0.06 0.02 0.08 -0.24 0.13 0.07 -0.18 0.11 0.08 0.12 0.07 -0.11 -0.20 -0.02 -0.16 -0.24 -0.01 0.29 -0.02 -0.08 0.01 -0.00 -0.00 0.02 -0.01 -0.05 0.02 -0.03 -0.02 0.02 -0.01 -0.03 0.14 0.04 0.00 0.07 -0.11 -0.18 0.03 -0.02 0.10 -0.08 0.14 0.03 -0.12 -0.04 -0.01 -0.28 0.14 0.16 -0.23 0.12 0.37 0.01 -0.10 0.03 0.01 -0.00 -0.01 -0.63 0.22 0.07 -0.00 -0.07 0.01 -0.01 -0.04 -0.00 0.02 -0.14 0.01 -0.04 -0.09 -0.01 -0.04 -0.09 -0.01 0.17 0.01 -0.03 -0.00 -0.05 0.02 -0.00 -0.00 0.01 -0.01 -0.16 0.03 0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.12 0.07 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.02 0.06 0.57 -0.23 0.00 0.42 -0.17 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.21 0.53 -0.19 0.00 0.03 0.00 -0.00 -0.00 0.01 0.01 0.06 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.08 -0.01 -0.07 -0.07 0.04 0.13 0.23 -0.03 -0.18 -0.13 -0.05 -0.24 0.10 -0.19 -0.09 -0.03 0.08 0.21 0.21 0.08 -0.02 0.22 -0.01 0.46 -0.02 0.18 -0.04 -0.13 -0.07 0.01 -0.03 0.21 -0.07 0.04 0.09 0.04 0.04 -0.01 0.06 -0.00 0.39 0.00 -0.06 0.03 0.02 -0.02 0.05 0.02 -0.30 -0.10 0.05 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.04 -0.07 0.02 -0.05 -0.03 -0.02 -0.07 -0.01 -0.00 0.09 0.04 -0.10 0.03 0.00 0.04 -0.00 0.03 0.01 -0.00 0.00 -0.00 -0.12 -0.29 0.22 0.35 0.56 -0.08 0.00 -0.03 0.01 0.02 0.02 -0.00 -0.15 -0.54 0.20 -0.00 -0.03 -0.00 -0.00 -0.01 -0.01 -0.00 -0.08 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 0.04 0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.05 -0.01 -0.05 -0.22 -0.08 -0.09 -0.02 0.04 0.04 0.15 0.08 0.20 -0.09 0.15 0.08 0.06 -0.04 -0.14 0.17 0.09 -0.17 0.25 -0.07 0.37 0.02 -0.17 0.04 0.19 0.12 -0.01 0.14 0.29 -0.17 -0.04 -0.10 -0.04 -0.04 -0.01 -0.05 -0.01 -0.40 0.00 0.13 0.03 -0.02 0.10 0.02 -0.02 0.29 0.13 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.30 -0.13 0.03 -0.04 0.02 0.13 0.08 0.19 0.20 -0.22 -0.06 0.01 -0.02 0.03 0.00 0.02 -0.02 -0.02 -0.00 -0.00 0.03 -0.27 0.07 -0.25 -0.15 0.02 0.02 0.04 -0.01 -0.01 -0.21 -0.01 -0.02 -0.12 -0.01 0.02 -0.45 0.04 -0.15 -0.00 0.03 -0.14 0.00 0.03 -0.47 -0.18 0.06 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.03 -0.29 -0.07 0.01 0.54 -0.02 -0.23 0.04 0.02 0.05 -0.03 0.06 0.02 0.00 0.02 0.04 0.13 0.16 0.31 -0.34 -0.11 -0.32 0.00 -0.05 0.01 0.08 0.06 -0.00 0.11 0.01 0.31 -0.00 -0.07 -0.01 -0.01 -0.00 -0.01 -0.01 -0.14 0.00 0.08 0.04 -0.01 0.07 0.04 -0.00 0.13 0.07 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.04 0.06 -0.02 -0.18 -0.08 -0.17 0.01 0.07 -0.01 -0.22 -0.23 0.00 -0.01 0.03 0.07 -0.09 0.31 0.34 0.38 -0.26 -0.16 0.01 -0.07 0.01 0.25 0.06 -0.04 -0.35 -0.02 0.25 -0.02 0.01 0.00 -0.01 -0.06 -0.00 -0.00 -0.03 0.02 0.13 0.05 0.05 0.13 0.08 -0.07 -0.21 -0.00 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.16 0.07 -0.03 -0.03 -0.03 -0.09 0.41 -0.17 0.29 0.26 0.01 0.01 -0.00 0.00 -0.11 0.12 0.09 0.18 -0.12 -0.07 -0.02 -0.36 -0.02 -0.29 -0.08 0.05 -0.19 0.04 0.07 -0.06 -0.08 0.09 0.06 -0.25 -0.02 0.04 0.27 0.07 -0.06 -0.00 -0.08 -0.15 -0.07 0.08 0.23 0.00 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.05 -0.00 0.02 -0.06 0.01 -0.03 -0.07 0.35 -0.13 -0.19 -0.20 0.02 -0.01 0.03 0.07 0.28 -0.17 -0.02 -0.28 0.20 0.10 -0.01 -0.31 -0.01 0.21 0.05 -0.03 0.37 -0.20 -0.01 -0.04 -0.09 0.08 0.04 -0.25 -0.00 0.03 0.17 0.06 0.17 0.09 0.02 0.11 0.09 -0.06 -0.18 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.33 -0.10 -0.21 0.04 -0.10 0.04 0.14 0.11 -0.01 0.01 -0.01 -0.03 0.39 0.05 0.27 -0.11 0.07 0.04 0.02 0.08 0.02 -0.12 -0.01 0.02 0.44 -0.36 0.26 -0.02 0.12 -0.08 -0.06 0.14 -0.04 -0.02 -0.19 -0.01 -0.10 -0.07 -0.02 -0.08 -0.07 0.04 0.16 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.06 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.03 0.03 -0.12 -0.01 -0.00 -0.00 0.01 -0.10 -0.01 0.03 0.09 -0.02 0.03 0.01 -0.03 -0.60 -0.22 0.23 0.62 0.12 0.08 0.11 -0.03 0.29 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.00 0.04 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.11 -0.00 -0.07 -0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.09 0.69 0.05 -0.21 -0.55 0.09 -0.23 -0.12 0.21 -0.09 -0.03 0.04 0.10 0.03 0.01 0.00 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 -0.00 -0.01 0.04 -0.01 0.06 -0.00 0.04 0.01 0.01 -0.03 -0.07 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.01 -0.10 0.02 -0.07 -0.02 0.03 -0.01 0.02 0.10 -0.16 0.26 0.19 -0.35 0.16 0.00 0.62 0.01 0.09 0.19 0.08 0.14 0.22 -0.03 -0.38 -0.12 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.04 0.01 -0.07 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.06 -0.03 0.11 0.03 -0.00 0.00 0.00 0.07 -0.11 0.17 0.12 -0.26 0.11 -0.00 0.39 0.01 -0.17 -0.31 -0.10 -0.22 -0.35 0.05 0.58 0.18 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.13 -0.30 -0.03 0.00 0.03 0.05 -0.03 0.08 0.01 0.11 0.02 -0.08 0.20 0.50 0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.04 0.03 -0.06 -0.01 -0.07 0.00 -0.14 0.03 -0.06 0.10 -0.22 0.16 0.14 -0.29 0.14 0.00 0.24 -0.03 0.23 0.26 0.00 0.15 0.26 -0.02 -0.21 -0.08 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.08 0.03 0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.99 0.09 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.11 0.01 -0.01 0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.95 0.05 0.29 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.11 0.42 0.14 0.10 0.46 -0.21 0.01 0.35 0.11 0.32 0.14 -0.22 0.36 0.03 0.13 0.24 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 -0.07 -0.01 -0.01 -0.01 -0.00 -0.00 0.08 -0.32 -0.12 -0.09 -0.35 0.16 0.00 -0.26 -0.08 0.42 0.27 -0.25 0.42 -0.09 0.17 0.30 -0.01 0.17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.05 0.00 -0.00 0.00 -0.01 0.06 0.06 0.03 0.08 -0.04 -0.02 0.04 0.03 0.02 0.37 0.18 -0.27 -0.51 -0.03 -0.01 -0.11 0.68 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 0.01 -0.02 -0.03 0.01 0.03 -0.11 0.44 0.39 -0.22 0.48 -0.18 0.57 0.02 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.22 0.37 -0.21 0.45 -0.16 0.25 0.48 -0.07 -0.48 -0.01 0.03 0.03 -0.02 0.02 -0.01 0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.17 0.05 0.63 0.51 0.11 0.09 -0.22 -0.49 0.02 0.01 -0.01 -0.01 0.02 0.03 0.00 0.01 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.60 0.20 -0.19 -0.17 0.25 0.53 -0.29 0.08 -0.31 0.03 -0.02 0.03 0.02 -0.01 -0.05 -0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.00 0.05 0.02 -0.02 -0.01 0.02 0.04 -0.02 0.01 -0.03 -0.37 0.27 -0.43 -0.19 0.11 0.59 0.04 -0.43 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.27 -0.07 0.96 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.64 0.21 -0.19 0.18 -0.28 -0.61 0.06 -0.02 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.42 -0.31 0.47 -0.22 0.13 0.66 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 0.21 0.07 -0.08 -0.11 0.15 0.31 0.60 -0.17 0.64 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.09 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.18 0.12 -0.22 -0.08 0.04 0.28 -0.09 0.88 0.15 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 78.91834 78.91834 34.96885 34.96885 30.97376 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 377.78257 4193.08910 7231.10053 8765.35871 0.99964 0.01315 0.02323 -0.01198 0.99867 -0.05007 -0.02385 0.04977 0.99848 asymmetric 1 0.02066 0.01198 0.00988 0.43041 0.24958 0.20589 319344.8 30.67 57.22 61.21 79.99 96.75 119.81 143.58 161.42 191.33 209.44 225.38 260.37 265.60 323.15 330.98 369.44 396.14 482.92 526.10 543.53 639.16 670.44 710.38 800.06 928.89 1025.40 1073.55 1115.06 1181.37 1245.30 1432.65 1453.39 1482.69 1610.73 1678.69 1679.21 1712.77 1716.53 1761.29 1832.15 1986.72 2114.32 2116.52 2123.06 2123.43 2126.79 2127.94 4397.33 4401.55 4493.91 4522.52 4528.78 4562.51 4566.62 0.121632 0.138821 0.139765 0.072264 -6867.752171 -6867.734982 -6867.734038 -6867.801538 87.112 55.507 142.068 0.000 0.000 0.000 0.889 2.981 43.680 0.889 2.981 33.940 85.334 49.546 64.447 1 0.593 1.985 6.507 2 0.594 1.981 5.270 3 0.595 1.980 5.137 4 0.596 1.975 4.608 5 0.598 1.970 4.232 6 0.600 1.961 3.812 7 0.604 1.949 3.458 8 0.607 1.939 3.231 9 0.613 1.920 2.902 10 0.617 1.907 2.729 11 0.620 1.895 2.590 12 0.630 1.866 2.318 13 0.631 1.861 2.281 14 0.649 1.804 1.922 15 0.652 1.795 1.879 16 0.666 1.751 1.684 17 0.677 1.719 1.563 18 0.717 1.604 1.233 19 0.739 1.543 1.098 20 0.748 1.518 1.048 21 0.804 1.374 0.813 22 0.823 1.326 0.749 23 0.849 1.264 0.674 24 0.912 1.126 0.532 0.576363e-33 -33.239304 -76.536325 0.509901e+23 22.707486 52.285919 0.342200e-48 -48.465720 -111.596444 1 0.971614e+01 0.987494 2.273788 2 0.520256e+01 0.716217 1.649150 3 0.486254e+01 0.686863 1.581560 4 0.371630e+01 0.570111 1.312729 5 0.306825e+01 0.486891 1.121108 6 0.247187e+01 0.393026 0.904975 7 0.205666e+01 0.313163 0.721085 8 0.182466e+01 0.261182 0.601393 9 0.153186e+01 0.185218 0.426481 10 0.139470e+01 0.144481 0.332679 11 0.129192e+01 0.111236 0.256130 12 0.110950e+01 0.045129 0.103912 13 0.108627e+01 0.035939 0.082752 14 0.878967e+00 -0.056028 -0.129008 15 0.856158e+00 -0.067446 -0.155301 16 0.757633e+00 -0.120541 -0.277556 17 0.700007e+00 -0.154897 -0.356665 18 0.554736e+00 -0.255914 -0.589263 19 0.499361e+00 -0.301585 -0.694426 20 0.479353e+00 -0.319345 -0.735319 21 0.387821e+00 -0.411369 -0.947211 22 0.363204e+00 -0.439850 -1.012792 23 0.334722e+00 -0.475315 -1.094454 24 0.280572e+00 -0.551956 -1.270925 0.302740e+08 7.481070 17.225799 1 0.102290e+02 1.009833 2.325226 2 0.572653e+01 0.757891 1.745110 3 0.538818e+01 0.731442 1.684207 4 0.424979e+01 0.628367 1.446869 5 0.360873e+01 0.557354 1.283355 6 0.302193e+01 0.480285 1.105897 7 0.261657e+01 0.417732 0.961864 8 0.239193e+01 0.378748 0.872099 9 0.211139e+01 0.324569 0.747348 10 0.198162e+01 0.297019 0.683913 11 0.188530e+01 0.275381 0.634087 12 0.171696e+01 0.234761 0.540557 13 0.169582e+01 0.229380 0.528167 14 0.151123e+01 0.179330 0.412923 15 0.149147e+01 0.173613 0.399760 16 0.140775e+01 0.148525 0.341992 17 0.136024e+01 0.133615 0.307660 18 0.124681e+01 0.095802 0.220592 19 0.120666e+01 0.081583 0.187852 20 0.119266e+01 0.076517 0.176187 21 0.113278e+01 0.054144 0.124671 22 0.111799e+01 0.048440 0.111536 23 0.110170e+01 0.042062 0.096852 24 0.107334e+01 0.030738 0.070777 0.100000e+01 0.000000 0.000000 0.288614e+09 8.460317 19.480599 0.583579e+07 6.766100 15.579520 r ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5963 -0.2169 -2.0101 4.1257 -106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124 8.7379 1.8645 -10.6024 5.0558 8.1844 -6.5124 -33.9222 37.7714 -47.3272 -27.8603 -12.9042 -34.9328 38.9807 12.6305 -18.0354 19.1993 -3291.2351 -1520.0306 -812.5207 160.5884 15.7513 53.2587 9.6174 -44.0064 28.3982 -725.3117 -756.0923 -410.9681 -39.4314 -1.4119 -0.8700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6867.8738029 2.717E-9 1.053E-5 0.121632 0.1388211 -6867.7349818 -6867.7340376 -6867.8015385 6.6517856,2.0569503,-8.7087359,-0.7788062,6.7249967,4.4426604 C01 [X(C4H7Br2Cl2O4P1)] -1.4467642 0.3375512 -0.6539258 -0.1775214 0.0021547 -0.0176139 -0.1305166 -0.5375402 -0.3973009 -0.1137519 -0.3194248 -0.3489358 -0.0875931 -0.1176753 0.1131439 -0.0851354 -0.400373 0.3145334 0.0922704 0.3280569 -0.3853166 -0.2217648 -0.1607079 -0.0237371 -0.2194059 -0.8462294 -0.3146591 -0.0769696 -0.3419966 -0.3655281 -0.5766202 0.0888328 -0.4056017 0.1229894 -0.192291 0.1326397 -0.3470229 0.1056383 -0.5340661 3.877861 -0.105448 0.2753525 0.3602543 3.440277 0.2290725 0.2315898 -0.0921131 3.175972 -2.7655924 -0.3880874 -0.543656 -0.1689395 -0.6970763 -0.0425994 -0.3952783 -0.1609411 -0.9828632 -1.0450616 0.4975362 -0.0222468 0.4664209 -1.9853413 -0.2117761 -0.0964599 -0.1124121 -0.9635379 -1.4107286 -0.4882425 -0.3984295 -0.588707 -1.3631568 -0.5494925 -0.4910363 -0.5866702 -1.3232998 -1.1616636 -0.0146395 0.0581808 -0.1162155 -1.1037279 0.1579761 0.0871551 0.2270255 -1.4506604 1.2708699 0.2890162 0.4504789 -0.1914994 0.7417067 0.7168918 0.7332959 0.7957959 0.8171289 0.8761868 0.1069056 0.3047866 0.2807704 1.4312282 -0.3207831 0.4072607 -0.1826275 1.3525352 0.319278 -0.0564061 -0.0506584 -0.1332 0.9239615 0.2809435 -0.1514792 0.4788303 0.4821934 0.9952889 0.4725987 0.327948 0.3605334 0.5402376 0.1344084 0.1575628 0.0542088 0.3398844 0.0578177 -0.0054703 0.0373859 0.0495764 -0.0084969 -0.1051472 -0.0918656 -0.0999304 0.0377764 -0.062288 -0.1205268 0.0080424 -0.034674 0.0058903 -0.0437314 0.0667695 -0.0807727 0.073599 0.111493 -0.0134493 0.0418151 -0.0119306 0.0042908 0.060335 0.0671524 -0.04305 -0.0642545 0.0175194 0.1110316 -0.0524896 0.0683209 0.0049008 -0.0142124 -0.0759462 0.0145129 0.060995 -0.0544606 -0.0137888 -0.0770376 0.0809849 -0.03703 0.0287695 -0.0460086 0.0217375 0.1054536 0.0103064 -0.0752956 -0.0482055 -0.0734348 0.0452175 0.0468732 0.0459499 0.1030236 -0.0351784 0.0266732 -0.0083384 0.0225422 -0.0361921 0.0335524 -0.102741 -0.0031882 -0.1088915 0.0081029 183.7943421|5.6484221|198.6457326|8.7699688|11.2192242|188.6161485 0.000005879 0.000012514 -0.000013403 -0.000006559 0.000000748 -0.000019376 -0.000002611 -0.000009272 -0.000009069 -0.000001043 0.000011961 -0.000024605 0.000017253 -0.000000699 0.000019891 -0.000002912 -0.000000187 0.000000822 -0.000017727 0.000004357 -0.000009929 -0.000017377 -0.000018387 0.000004987 0.000008110 0.000004701 0.000003505 0.000003183 -0.000000332 -0.000024317 0.000005951 0.000015078 0.000011168 0.000001922 -0.000004797 -0.000000121 0.000013937 -0.000001547 0.000014802 0.000005641 0.000010948 -0.000000785 -0.000002080 0.000002085 -0.000005874 0.000003100 0.000004378 -0.000000057 -0.000002831 -0.000002158 -0.000001663 -0.000006635 -0.000011683 0.000016604 0.000001002 -0.000006158 0.000019723 -0.000006203 -0.000011552 0.000017698 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/water/CONF9/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Naled CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 421 A 404 A 404 688 421 91 91 2258.4588763719 20 20 20 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 -0.0265983962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.631928 0.000000 4.559722 3.079750 0.000000 3.416094 3.089571 2.920935 0.000000 3.812291 4.765029 3.981491 5.303355 0.000000 2.782996 3.155843 2.977700 3.972719 1.634409 0.000000 4.310000 5.326650 5.264718 6.443461 1.585444 2.531248 0.000000 5.116759 5.088689 3.738652 5.854644 1.580375 2.462203 2.481570 0.000000 3.868464 5.652838 4.528324 5.403433 1.484880 2.596446 2.613971 2.634025 0.000000 1.994165 2.932927 2.694406 2.739305 2.655381 1.390861 3.723808 3.555757 2.964108 0.000000 2.965080 1.973762 1.804625 1.790179 3.850180 2.388398 4.917476 4.273203 4.338006 1.550384 0.000000 4.043589 5.805908 6.228196 6.827916 2.656303 3.275099 1.460951 3.884253 3.176992 4.163635 5.500776 0.000000 6.424483 6.524596 4.991394 7.229246 2.651997 3.879321 3.134240 1.464554 3.319070 4.948846 5.704626 4.508617 0.000000 2.503239 3.893779 2.856258 2.878490 2.749422 2.072487 4.071365 3.634822 2.534435 1.089324 2.161218 4.535199 4.882216 0.000000 3.301872 5.114673 6.007268 6.263947 3.006816 3.049276 2.094189 4.311316 3.600078 3.764296 5.013385 1.090635 5.193670 4.320915 0.000000 4.097012 6.408816 6.548966 6.961643 2.862745 3.688780 2.102932 4.231753 2.833306 4.339959 5.814681 1.090065 4.745123 4.472595 1.796269 0.000000 5.023896 6.556789 7.118304 7.837578 3.515492 4.195151 2.041370 4.498245 4.115205 5.184480 6.449243 1.086923 4.898715 5.599690 1.785399 1.787905 0.000000 6.707806 6.925684 5.804654 7.916456 2.943985 4.251361 2.836692 2.098510 3.719724 5.459584 6.320451 4.126261 1.090065 5.512267 4.922409 4.447599 4.288057 0.000000 6.599596 7.120542 5.326062 7.395884 2.907706 4.296892 3.589222 2.102007 3.052211 5.167595 6.039435 4.805948 1.090181 4.873894 5.561033 4.794893 5.268090 1.797357 0.000000 7.152555 6.755593 5.018507 7.550842 3.515001 4.475210 4.047654 2.040864 4.249611 5.513709 6.016113 5.472856 1.086843 5.475667 6.086580 5.789076 5.826105 1.788466 1.787802 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6661,2.189,.364;2.1043,-.5663,-1.515;.9615,-2.347,.7228;2.8196,-.2209,1.4707;-2.3268,-.166,.191;-.7559,-.121,-.258;-3.0785,.5526,-1.0057;-2.6372,-1.6962,-.0536;-2.5484,.3924,1.549;.261,.2525,.6143;1.488,-.6599,.3577;-3.0856,2.008,-1.1333;-3.9911,-2.2293,.1131;-.0268,.1632,1.6611;-2.0961,2.3509,-1.4377;-3.3836,2.467,-.1905;-3.8137,2.2288,-1.9095;-4.6564,-1.7729,-.6199;-4.3403,-2.0425,1.1288;-3.9024,-3.2975,-.0668; 0.4304085 0.2495804 0.2058947 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= 404 RedAO= T EigKep= 1.80D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.87380288923 -6867.87380289 1 6.857333910795e+03 -2.089614028426e+04 4.912490672016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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. PT311S 2024-05-16T20:11:12.000 -482.85633 -482.84335 -101.58735 -101.58483 -77.22553 -62.50912 -62.49633 -56.32994 -56.32531 -56.32529 -56.31681 -56.31270 -56.31263 -19.19890 -19.17690 -19.17643 -19.11778 -10.37818 -10.33652 -10.23100 -10.23081 -9.50197 -9.49940 -8.71866 -8.70592 -7.26739 -7.26481 -7.25623 -7.25606 -7.25370 -7.25350 -6.70553 -6.55142 -6.53765 -6.53630 -6.53626 -6.52424 -6.52395 -4.86838 -4.86730 -4.86610 -2.66196 -2.65776 -2.65772 -2.64841 -2.64573 -2.64573 -2.64474 -2.64450 -2.63386 -2.63386 -1.13973 -1.08648 -1.05928 -1.00206 -0.94922 -0.85661 -0.82862 -0.80799 -0.75700 -0.72670 -0.71310 -0.63842 -0.60188 -0.56481 -0.54180 -0.52514 -0.50591 -0.49520 -0.47908 -0.47206 -0.46687 -0.45868 -0.45346 -0.44642 -0.40892 -0.38247 -0.37351 -0.36605 -0.36257 -0.36009 -0.35227 -0.35087 -0.34000 -0.33854 -0.33179 -0.32240 -0.31638 -0.30810 -0.30263 -0.29899 -0.07813 -0.06357 -0.03204 -0.01132 -0.00532 0.01210 0.01549 0.02091 0.02506 0.03446 0.04255 0.04525 0.05074 0.05660 0.06325 0.06678 0.07120 0.07451 0.07533 0.07915 0.08536 0.08694 0.09236 0.09409 0.09841 0.09981 0.10513 0.10784 0.11316 0.11541 0.11683 0.12841 0.13051 0.13287 0.13944 0.13997 0.14343 0.15811 0.15973 0.16237 0.16850 0.17166 0.17324 0.18327 0.18794 0.19833 0.19994 0.20449 0.21459 0.21963 0.23429 0.24015 0.24791 0.25323 0.27059 0.27142 0.27944 0.28454 0.28975 0.29413 0.30283 0.30721 0.31901 0.32013 0.32940 0.33268 0.33971 0.35207 0.35637 0.36478 0.37144 0.37712 0.38996 0.39743 0.40509 0.41214 0.41980 0.42348 0.43045 0.44177 0.44626 0.45590 0.45956 0.46605 0.47497 0.48012 0.48965 0.49777 0.50223 0.51086 0.51867 0.52604 0.52905 0.54916 0.55793 0.56867 0.58729 0.60368 0.60471 0.62339 0.63102 0.63343 0.64074 0.65457 0.66865 0.67572 0.68729 0.69118 0.70820 0.72056 0.73134 0.73711 0.75262 0.77132 0.77459 0.78113 0.80734 0.83247 0.83673 0.85916 0.86731 0.88680 0.90092 0.90629 0.92373 0.93086 0.93667 0.93887 0.95751 0.98136 0.99072 1.01290 1.02164 1.02837 1.03901 1.05043 1.06119 1.06856 1.08889 1.10246 1.11340 1.13157 1.16505 1.17493 1.18174 1.19618 1.20480 1.22946 1.24310 1.25624 1.26776 1.27546 1.31231 1.34282 1.37151 1.38958 1.42699 1.44371 1.45276 1.49178 1.53432 1.54187 1.55851 1.56456 1.57262 1.57357 1.60081 1.61857 1.65249 1.66384 1.67208 1.67761 1.69366 1.69995 1.70987 1.73387 1.73993 1.75799 1.79231 1.81657 1.85202 1.86513 1.88169 1.94669 1.97578 1.99237 1.99987 2.02510 2.04845 2.06612 2.07705 2.12161 2.12663 2.15017 2.16981 2.17451 2.18564 2.22740 2.27109 2.30985 2.33955 2.34951 2.43114 2.43816 2.47246 2.47968 2.48410 2.49687 2.50442 2.51212 2.51704 2.53929 2.55505 2.62467 2.63362 2.72729 2.75098 2.75628 2.79587 2.80613 2.82065 2.82783 2.84482 2.86654 2.88518 2.95138 2.95548 2.97487 2.98609 2.99528 3.01501 3.03081 3.06891 3.07719 3.09332 3.09791 3.12774 3.21527 3.25011 3.40643 3.44325 3.58533 3.73431 3.77836 3.78526 3.80121 3.80737 3.96605 3.99204 4.00537 4.14059 4.16818 4.18400 4.18980 4.25026 4.26546 4.31165 4.34912 4.50778 4.53761 4.97232 4.98916 5.01166 5.03523 5.05576 5.08958 5.12551 5.17151 5.26600 5.41024 5.46286 5.50930 6.73120 6.77144 7.28651 7.56499 7.59703 7.60292 7.64165 7.67742 7.72198 9.73605 9.74300 13.95243 13.95515 14.09251 23.39074 23.68111 23.90248 23.90540 25.89108 25.95445 25.97095 26.03384 26.38081 26.64262 47.99344 48.03020 49.86892 49.87791 49.88537 49.92709 163.37828 215.72913 215.73885 289.76680 289.79012 289.79816 289.83889 289.89886 289.929381020 .802561020 .85107 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.040959 -0.039198 0.002013 0.023272 0.565848 -0.069969 -0.253927 -0.250823 -0.412928 -0.554585 0.146556 -0.299071 -0.323425 0.315064 0.188139 0.207351 0.194885 0.201115 0.202662 0.197981 0.00000 -3.5963 -0.2169 -2.0101 4.1257 -106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124 8.7379 1.8645 -10.6024 5.0558 8.1844 -6.5124 -33.9223 37.7714 -47.3272 -27.8603 -12.9042 -34.9328 38.9806 12.6305 -18.0354 19.1993 -3291.2356 -1520.0309 -812.5208 160.5884 15.7512 53.2587 9.6174 -44.0064 28.3982 -725.3118 -756.0924 -410.9681 -39.4314 -1.4119 -0.8700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Naled CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.8738029 RMSD=3.829e-09 Dipole=-1.4467649,0.3375498,-0.653926 Quadrupole=6.6517803,2.0569534,-8.7087338,-0.7788094,6.7249953,4.4426591 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.3794763531 1.5697406164 1.8843364868 0 1.8815548973 0.8331852397 -1.3393492277 0 0.9684494986 -2.060315122 -0.8113763456 0 2.7306546391 -0.795612403 1.1449007958 0 -2.4697330972 -0.3336251103 0.2131793748 0 -0.9303184741 0.1194011466 -0.0970827526 0 -3.3256901781 0.9280084967 -0.2218491968 0 -2.699080152 -1.3527126301 -0.9727569254 0 -2.6530682851 -0.8158345864 1.6055625461 0 0.1065384017 -0.0859760731 0.8069313035 0 1.3714379952 -0.5079617052 0.0159515231 0 -3.4279780867 2.1078805771 0.6336133793 0 -4.0073758608 -1.9721851974 -1.1953172436 0 -0.1198398762 -0.8589532524 1.5403388073 0 -2.4784972892 2.6444762294 0.6276395267 0 -3.7032742129 1.815320716 1.6469558074 0 -4.2079403499 2.7219971234 0.1909843096 0 -4.7368862323 -1.2036840003 -1.4511713562 0 -4.3133609585 -2.5216490429 -0.3048352576 0 -3.8635945853 -2.6530876722 -2.0301383998 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/water/CONF9/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Naled CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 421 A 404 A 404 688 421 91 91 2258.4588763719 20 20 20 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 -0.0265983962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.631928 0.000000 4.559722 3.079750 0.000000 3.416094 3.089571 2.920935 0.000000 3.812291 4.765029 3.981491 5.303355 0.000000 2.782996 3.155843 2.977700 3.972719 1.634409 0.000000 4.310000 5.326650 5.264718 6.443461 1.585444 2.531248 0.000000 5.116759 5.088689 3.738652 5.854644 1.580375 2.462203 2.481570 0.000000 3.868464 5.652838 4.528324 5.403433 1.484880 2.596446 2.613971 2.634025 0.000000 1.994165 2.932927 2.694406 2.739305 2.655381 1.390861 3.723808 3.555757 2.964108 0.000000 2.965080 1.973762 1.804625 1.790179 3.850180 2.388398 4.917476 4.273203 4.338006 1.550384 0.000000 4.043589 5.805908 6.228196 6.827916 2.656303 3.275099 1.460951 3.884253 3.176992 4.163635 5.500776 0.000000 6.424483 6.524596 4.991394 7.229246 2.651997 3.879321 3.134240 1.464554 3.319070 4.948846 5.704626 4.508617 0.000000 2.503239 3.893779 2.856258 2.878490 2.749422 2.072487 4.071365 3.634822 2.534435 1.089324 2.161218 4.535199 4.882216 0.000000 3.301872 5.114673 6.007268 6.263947 3.006816 3.049276 2.094189 4.311316 3.600078 3.764296 5.013385 1.090635 5.193670 4.320915 0.000000 4.097012 6.408816 6.548966 6.961643 2.862745 3.688780 2.102932 4.231753 2.833306 4.339959 5.814681 1.090065 4.745123 4.472595 1.796269 0.000000 5.023896 6.556789 7.118304 7.837578 3.515492 4.195151 2.041370 4.498245 4.115205 5.184480 6.449243 1.086923 4.898715 5.599690 1.785399 1.787905 0.000000 6.707806 6.925684 5.804654 7.916456 2.943985 4.251361 2.836692 2.098510 3.719724 5.459584 6.320451 4.126261 1.090065 5.512267 4.922409 4.447599 4.288057 0.000000 6.599596 7.120542 5.326062 7.395884 2.907706 4.296892 3.589222 2.102007 3.052211 5.167595 6.039435 4.805948 1.090181 4.873894 5.561033 4.794893 5.268090 1.797357 0.000000 7.152555 6.755593 5.018507 7.550842 3.515001 4.475210 4.047654 2.040864 4.249611 5.513709 6.016113 5.472856 1.086843 5.475667 6.086580 5.789076 5.826105 1.788466 1.787802 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6661,2.189,.364;2.1043,-.5663,-1.515;.9615,-2.347,.7228;2.8196,-.2209,1.4707;-2.3268,-.166,.191;-.7559,-.121,-.258;-3.0785,.5526,-1.0057;-2.6372,-1.6962,-.0536;-2.5484,.3924,1.549;.261,.2525,.6143;1.488,-.6599,.3577;-3.0856,2.008,-1.1333;-3.9911,-2.2293,.1131;-.0268,.1632,1.6611;-2.0961,2.3509,-1.4377;-3.3836,2.467,-.1905;-3.8137,2.2288,-1.9095;-4.6564,-1.7729,-.6199;-4.3403,-2.0425,1.1288;-3.9024,-3.2975,-.0668; 0.4304085 0.2495804 0.2058947 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= 404 RedAO= T EigKep= 1.80D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.87380288924 -6867.87380289 1 6.857333910795e+03 -2.089614028426e+04 4.912490672016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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 4.9605 249.94 0.0039 0.000 88 92 0.13637 89 92 0.30305 90 92 -0.10941 91 92 0.60643 -6867.69150893 2 Singlet-A 5.1226 242.04 0.0074 0.000 88 92 -0.23630 89 92 0.53590 90 92 -0.25556 91 92 -0.24667 91 93 0.12553 3 Singlet-A 5.2376 236.72 0.0008 0.000 89 92 0.26445 90 92 0.60051 90 93 -0.23369 4 Singlet-A 5.3220 232.96 0.0034 0.000 87 92 0.10430 88 92 0.32132 89 93 -0.11187 91 93 0.59340 5 Singlet-A 5.4483 227.57 0.0059 0.000 90 92 0.22503 90 93 0.64822 6 Singlet-A 5.5283 224.27 0.0126 0.000 87 92 0.14571 88 92 0.51973 89 92 0.19864 91 92 -0.25496 91 93 -0.30862 7 Singlet-A 5.7264 216.51 0.0024 0.000 88 93 0.11694 89 93 0.66508 91 93 0.13325 8 Singlet-A 5.9365 208.85 0.0015 0.000 87 93 0.17651 88 93 0.64969 89 93 -0.15545 9 Singlet-A 6.0321 205.54 0.0041 0.000 84 92 0.31520 85 92 0.39887 86 92 0.24449 87 92 -0.38063 88 92 0.10214 10 Singlet-A 6.0592 204.62 0.0066 0.000 84 92 0.33753 86 92 0.24792 87 92 0.52598 88 92 -0.13778 PT6005.900S 2024-05-16T20:15:26.000 -482.85633 -482.84335 -101.58735 -101.58483 -77.22553 -62.50912 -62.49633 -56.32994 -56.32531 -56.32529 -56.31681 -56.31270 -56.31263 -19.19890 -19.17690 -19.17643 -19.11778 -10.37818 -10.33652 -10.23100 -10.23081 -9.50197 -9.49940 -8.71866 -8.70592 -7.26739 -7.26481 -7.25623 -7.25606 -7.25370 -7.25350 -6.70553 -6.55142 -6.53765 -6.53630 -6.53626 -6.52424 -6.52395 -4.86838 -4.86730 -4.86610 -2.66196 -2.65776 -2.65772 -2.64841 -2.64573 -2.64573 -2.64474 -2.64450 -2.63386 -2.63386 -1.13973 -1.08648 -1.05928 -1.00206 -0.94922 -0.85661 -0.82862 -0.80799 -0.75700 -0.72670 -0.71310 -0.63842 -0.60188 -0.56481 -0.54180 -0.52514 -0.50591 -0.49520 -0.47908 -0.47206 -0.46687 -0.45868 -0.45346 -0.44642 -0.40892 -0.38247 -0.37351 -0.36605 -0.36257 -0.36009 -0.35227 -0.35087 -0.34000 -0.33854 -0.33179 -0.32240 -0.31638 -0.30810 -0.30263 -0.29899 -0.07813 -0.06357 -0.03204 -0.01132 -0.00532 0.01210 0.01549 0.02091 0.02506 0.03446 0.04255 0.04525 0.05074 0.05660 0.06325 0.06678 0.07120 0.07451 0.07533 0.07915 0.08536 0.08694 0.09236 0.09409 0.09841 0.09981 0.10513 0.10784 0.11316 0.11541 0.11683 0.12841 0.13051 0.13287 0.13944 0.13997 0.14343 0.15811 0.15973 0.16237 0.16850 0.17166 0.17324 0.18327 0.18794 0.19833 0.19994 0.20449 0.21459 0.21963 0.23429 0.24015 0.24791 0.25323 0.27059 0.27142 0.27944 0.28454 0.28975 0.29413 0.30283 0.30721 0.31901 0.32013 0.32940 0.33268 0.33971 0.35207 0.35637 0.36478 0.37144 0.37712 0.38996 0.39743 0.40509 0.41214 0.41980 0.42348 0.43045 0.44177 0.44626 0.45590 0.45956 0.46605 0.47497 0.48012 0.48965 0.49777 0.50223 0.51086 0.51867 0.52604 0.52905 0.54916 0.55793 0.56867 0.58729 0.60368 0.60471 0.62339 0.63102 0.63343 0.64074 0.65457 0.66865 0.67572 0.68729 0.69118 0.70820 0.72056 0.73134 0.73711 0.75262 0.77132 0.77459 0.78113 0.80734 0.83247 0.83673 0.85916 0.86731 0.88680 0.90092 0.90629 0.92373 0.93086 0.93667 0.93887 0.95751 0.98136 0.99072 1.01290 1.02164 1.02837 1.03901 1.05043 1.06119 1.06856 1.08889 1.10246 1.11340 1.13157 1.16505 1.17493 1.18174 1.19618 1.20480 1.22946 1.24310 1.25624 1.26776 1.27546 1.31231 1.34282 1.37151 1.38958 1.42699 1.44371 1.45276 1.49178 1.53432 1.54187 1.55851 1.56456 1.57262 1.57357 1.60081 1.61857 1.65249 1.66384 1.67208 1.67761 1.69366 1.69995 1.70987 1.73387 1.73993 1.75799 1.79231 1.81657 1.85202 1.86513 1.88169 1.94669 1.97578 1.99237 1.99987 2.02510 2.04845 2.06612 2.07705 2.12161 2.12663 2.15017 2.16981 2.17451 2.18564 2.22740 2.27109 2.30985 2.33955 2.34951 2.43114 2.43816 2.47246 2.47968 2.48410 2.49687 2.50442 2.51212 2.51704 2.53929 2.55505 2.62467 2.63362 2.72729 2.75098 2.75628 2.79587 2.80613 2.82065 2.82783 2.84482 2.86654 2.88518 2.95138 2.95548 2.97487 2.98609 2.99528 3.01501 3.03081 3.06891 3.07719 3.09332 3.09791 3.12774 3.21527 3.25011 3.40643 3.44325 3.58533 3.73431 3.77836 3.78526 3.80121 3.80737 3.96605 3.99204 4.00537 4.14059 4.16818 4.18400 4.18980 4.25026 4.26546 4.31165 4.34912 4.50778 4.53761 4.97232 4.98916 5.01166 5.03523 5.05576 5.08958 5.12551 5.17151 5.26600 5.41024 5.46286 5.50930 6.73120 6.77144 7.28651 7.56499 7.59703 7.60292 7.64165 7.67742 7.72198 9.73605 9.74300 13.95243 13.95515 14.09251 23.39074 23.68111 23.90248 23.90540 25.89108 25.95445 25.97095 26.03384 26.38081 26.64262 47.99344 48.03020 49.86892 49.87791 49.88537 49.92709 163.37828 215.72913 215.73885 289.76680 289.79012 289.79816 289.83889 289.89886 289.929381020 .802561020 .85107 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.040959 -0.039198 0.002013 0.023272 0.565848 -0.069969 -0.253927 -0.250823 -0.412928 -0.554585 0.146556 -0.299071 -0.323425 0.315064 0.188139 0.207351 0.194885 0.201115 0.202662 0.197981 -0.00000 -3.5963 -0.2169 -2.0101 4.1257 -106.3361 -113.2095 -125.6764 5.0558 8.1844 -6.5124 8.7379 1.8645 -10.6024 5.0558 8.1844 -6.5124 -33.9223 37.7714 -47.3272 -27.8603 -12.9042 -34.9328 38.9806 12.6305 -18.0354 19.1993 -3291.2356 -1520.0309 -812.5208 160.5884 15.7512 53.2587 9.6174 -44.0064 28.3982 -725.3118 -756.0924 -410.9681 -39.4314 -1.4119 -0.8700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Naled CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.8738029 RMSD=3.828e-09 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.3794763531 1.5697406164 1.8843364868 0 1.8815548973 0.8331852397 -1.3393492277 0 0.9684494986 -2.060315122 -0.8113763456 0 2.7306546391 -0.795612403 1.1449007958 0 -2.4697330972 -0.3336251103 0.2131793748 0 -0.9303184741 0.1194011466 -0.0970827526 0 -3.3256901781 0.9280084967 -0.2218491968 0 -2.699080152 -1.3527126301 -0.9727569254 0 -2.6530682851 -0.8158345864 1.6055625461 0 0.1065384017 -0.0859760731 0.8069313035 0 1.3714379952 -0.5079617052 0.0159515231 0 -3.4279780867 2.1078805771 0.6336133793 0 -4.0073758608 -1.9721851974 -1.1953172436 0 -0.1198398762 -0.8589532524 1.5403388073 0 -2.4784972892 2.6444762294 0.6276395267 0 -3.7032742129 1.815320716 1.6469558074 0 -4.2079403499 2.7219971234 0.1909843096 0 -4.7368862323 -1.2036840003 -1.4511713562 0 -4.3133609585 -2.5216490429 -0.3048352576 0 -3.8635945853 -2.6530876722 -2.0301383998 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3795,1.5697,1.8843;1.8816,.8332,-1.3393;.9684,-2.0603,-.8114;2.7307,-.7956,1.1449;-2.4697,-.3336,.2132;-.9303,.1194,-.0971;-3.3257,.928,-.2218;-2.6991,-1.3527,-.9728;-2.6531,-.8158,1.6056;.1065,-.086,.8069;1.3714,-.508,.016;-3.428,2.1079,.6336;-4.0074,-1.9722,-1.1953;-.1198,-.859,1.5403;-2.4785,2.6445,.6276;-3.7033,1.8153,1.647;-4.2079,2.722,.191;-4.7369,-1.2037,-1.4512;-4.3134,-2.5216,-.3048;-3.8636,-2.6531,-2.0301; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/water/CONF9/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Naled CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 728 A 646 A 646 995 728 91 91 2258.4588763719 20 20 20 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 -0.0265983962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.631928 0.000000 4.559722 3.079750 0.000000 3.416094 3.089571 2.920935 0.000000 3.812291 4.765029 3.981491 5.303355 0.000000 2.782996 3.155843 2.977700 3.972719 1.634409 0.000000 4.310000 5.326650 5.264718 6.443461 1.585444 2.531248 0.000000 5.116759 5.088689 3.738652 5.854644 1.580375 2.462203 2.481570 0.000000 3.868464 5.652838 4.528324 5.403433 1.484880 2.596446 2.613971 2.634025 0.000000 1.994165 2.932927 2.694406 2.739305 2.655381 1.390861 3.723808 3.555757 2.964108 0.000000 2.965080 1.973762 1.804625 1.790179 3.850180 2.388398 4.917476 4.273203 4.338006 1.550384 0.000000 4.043589 5.805908 6.228196 6.827916 2.656303 3.275099 1.460951 3.884253 3.176992 4.163635 5.500776 0.000000 6.424483 6.524596 4.991394 7.229246 2.651997 3.879321 3.134240 1.464554 3.319070 4.948846 5.704626 4.508617 0.000000 2.503239 3.893779 2.856258 2.878490 2.749422 2.072487 4.071365 3.634822 2.534435 1.089324 2.161218 4.535199 4.882216 0.000000 3.301872 5.114673 6.007268 6.263947 3.006816 3.049276 2.094189 4.311316 3.600078 3.764296 5.013385 1.090635 5.193670 4.320915 0.000000 4.097012 6.408816 6.548966 6.961643 2.862745 3.688780 2.102932 4.231753 2.833306 4.339959 5.814681 1.090065 4.745123 4.472595 1.796269 0.000000 5.023896 6.556789 7.118304 7.837578 3.515492 4.195151 2.041370 4.498245 4.115205 5.184480 6.449243 1.086923 4.898715 5.599690 1.785399 1.787905 0.000000 6.707806 6.925684 5.804654 7.916456 2.943985 4.251361 2.836692 2.098510 3.719724 5.459584 6.320451 4.126261 1.090065 5.512267 4.922409 4.447599 4.288057 0.000000 6.599596 7.120542 5.326062 7.395884 2.907706 4.296892 3.589222 2.102007 3.052211 5.167595 6.039435 4.805948 1.090181 4.873894 5.561033 4.794893 5.268090 1.797357 0.000000 7.152555 6.755593 5.018507 7.550842 3.515001 4.475210 4.047654 2.040864 4.249611 5.513709 6.016113 5.472856 1.086843 5.475667 6.086580 5.789076 5.826105 1.788466 1.787802 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6661,2.189,.364;2.1043,-.5663,-1.515;.9615,-2.347,.7228;2.8196,-.2209,1.4707;-2.3268,-.166,.191;-.7559,-.121,-.258;-3.0785,.5526,-1.0057;-2.6372,-1.6962,-.0536;-2.5484,.3924,1.549;.261,.2525,.6143;1.488,-.6599,.3577;-3.0856,2.008,-1.1333;-3.9911,-2.2293,.1131;-.0268,.1632,1.6611;-2.0961,2.3509,-1.4377;-3.3836,2.467,-.1905;-3.8137,2.2288,-1.9095;-4.6564,-1.7729,-.6199;-4.3403,-2.0425,1.1288;-3.9024,-3.2975,-.0668; 0.4304085 0.2495804 0.2058947 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= 646 RedAO= T EigKep= 1.20D-05 NBF= 646 NBsUse= 646 1.00D-06 EigRej= -1.00D+00 NBFU= 646 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= 715 715 715 715 715 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.87579651610 -6867.96103320791 -0.085236691802 -6867.95940308410 0.001630123810 -6867.96306648581 -0.003663401718 -6867.96322585006 -0.000159364248 -6867.96323793007 -0.000012080007 -6867.96323980192 -0.000001871851 -6867.96323985444 -0.000000052520 -6867.96323987313 -0.000000018692 -6867.96323987380 -0.000000000671 -6867.96323987418 -0.000000000377 -6867.96323987 11 6.857123384819e+03 -2.089680073580e+04 4.913272212548e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245648901 LenY= 4245118189 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. PT5854S 2024-05-16T20:19:32.000 -482.85329 -482.84001 -101.58431 -101.58208 -77.20497 -62.50626 -62.49317 -56.32684 -56.32244 -56.32242 -56.31342 -56.30951 -56.30945 -19.19595 -19.17447 -19.17387 -19.11287 -10.37431 -10.33162 -10.22828 -10.22789 -9.49901 -9.49676 -8.71721 -8.70416 -7.26359 -7.26133 -7.25370 -7.25356 -7.25147 -7.25130 -6.68074 -6.54870 -6.53544 -6.53541 -6.53474 -6.52298 -6.52277 -4.84424 -4.84307 -4.84126 -2.65952 -2.65579 -2.65576 -2.64574 -2.64514 -2.64514 -2.64248 -2.64230 -2.63288 -2.63288 -1.13033 -1.07900 -1.05265 -0.99205 -0.94336 -0.85275 -0.82420 -0.80511 -0.75141 -0.72249 -0.70944 -0.63312 -0.59763 -0.55951 -0.53662 -0.52078 -0.50219 -0.49120 -0.47618 -0.46975 -0.46363 -0.45627 -0.45036 -0.44299 -0.40528 -0.37902 -0.37124 -0.36454 -0.36013 -0.35905 -0.35045 -0.34878 -0.33815 -0.33652 -0.32988 -0.32119 -0.31559 -0.30747 -0.30162 -0.29841 -0.07622 -0.06117 -0.03163 -0.01117 -0.00465 0.01225 0.01521 0.02032 0.02525 0.03429 0.04159 0.04382 0.04941 0.05517 0.06140 0.06627 0.06903 0.07209 0.07425 0.07801 0.08295 0.08630 0.09178 0.09193 0.09567 0.09757 0.10320 0.10664 0.11202 0.11357 0.11439 0.12389 0.12612 0.13040 0.13380 0.13630 0.14007 0.15201 0.15520 0.15629 0.16103 0.16491 0.16723 0.17531 0.18006 0.18696 0.19370 0.19520 0.20387 0.20880 0.22306 0.22723 0.23008 0.23511 0.23758 0.24163 0.24299 0.24726 0.25913 0.26558 0.26793 0.26831 0.27640 0.27928 0.28241 0.28807 0.29531 0.30165 0.30312 0.31066 0.31313 0.31580 0.31747 0.31949 0.32338 0.32496 0.33657 0.33857 0.34353 0.34963 0.35633 0.36384 0.36594 0.37253 0.37651 0.38080 0.38459 0.39458 0.39647 0.40301 0.40632 0.41204 0.41598 0.42334 0.42755 0.43012 0.44103 0.44664 0.45256 0.45846 0.46934 0.47518 0.48077 0.49042 0.49545 0.50212 0.50848 0.51091 0.52286 0.52509 0.53223 0.54421 0.55108 0.56711 0.57334 0.57729 0.58527 0.60206 0.60819 0.61516 0.62675 0.63485 0.63943 0.65016 0.65560 0.66048 0.67094 0.68050 0.68350 0.68494 0.70043 0.70808 0.70956 0.72297 0.73553 0.74084 0.74824 0.76195 0.76649 0.77321 0.78468 0.79484 0.81040 0.82140 0.82278 0.83474 0.84607 0.86155 0.86917 0.88229 0.89716 0.90912 0.91631 0.92749 0.93287 0.94189 0.95327 0.95813 0.96710 0.97001 0.97958 0.98715 0.99378 0.99924 1.00006 1.00796 1.01596 1.02361 1.03299 1.03577 1.04366 1.05224 1.05827 1.06529 1.07335 1.07943 1.08525 1.09575 1.09961 1.10582 1.11296 1.11964 1.12732 1.13334 1.14043 1.14463 1.14597 1.14841 1.15850 1.16121 1.16945 1.17965 1.18384 1.19462 1.19920 1.20666 1.21184 1.22094 1.22518 1.23649 1.24255 1.25272 1.25891 1.27311 1.27722 1.29732 1.30173 1.31046 1.31457 1.32680 1.33092 1.34903 1.35829 1.36481 1.37713 1.38292 1.38804 1.39850 1.40320 1.41746 1.42562 1.44653 1.46017 1.46627 1.49595 1.50143 1.50380 1.51349 1.53366 1.54673 1.55517 1.56716 1.57435 1.58937 1.59449 1.60138 1.60670 1.62091 1.62861 1.65733 1.66542 1.68134 1.70370 1.71689 1.71888 1.72701 1.75879 1.76675 1.78540 1.80821 1.81050 1.81932 1.83104 1.85384 1.86577 1.87477 1.88726 1.91182 1.92877 1.94169 1.95037 1.96429 1.97683 1.99585 1.99832 2.01825 2.02241 2.03533 2.04287 2.04554 2.05428 2.05663 2.07168 2.08384 2.09967 2.10562 2.12150 2.12530 2.13602 2.14405 2.14950 2.16072 2.17365 2.18487 2.19660 2.21062 2.22768 2.24729 2.25175 2.26211 2.28460 2.29985 2.31707 2.32150 2.34682 2.36403 2.36780 2.38260 2.40689 2.43575 2.44289 2.45822 2.49309 2.50725 2.51419 2.57942 2.62373 2.64590 2.70249 2.71087 2.73622 2.77022 2.78737 2.80306 2.81739 2.84566 2.87048 2.90665 2.92549 2.93348 2.95319 2.95600 2.98074 3.00742 3.02251 3.02402 3.03353 3.06313 3.08204 3.10142 3.12825 3.14396 3.20473 3.24003 3.25581 3.27825 3.29101 3.29626 3.31114 3.31965 3.33363 3.33755 3.35626 3.38151 3.41286 3.44596 3.46431 3.47833 3.49046 3.49596 3.50192 3.50938 3.51633 3.52795 3.53935 3.56518 3.57176 3.57956 3.58989 3.60724 3.61722 3.62236 3.63171 3.65091 3.66714 3.67308 3.68212 3.70442 3.72147 3.73231 3.75571 3.76822 3.77650 3.79601 3.79795 3.81543 3.85953 3.86203 3.92053 3.97594 4.00600 4.07669 4.14939 4.15252 4.16479 4.18687 4.22315 4.24227 4.26176 4.27446 4.28541 4.33795 4.36481 4.40081 4.40684 4.43294 4.45311 4.46943 4.48166 4.50743 4.51462 4.53091 4.57489 4.70042 4.73452 4.74025 4.78330 5.00726 5.01893 5.03250 5.04619 5.07189 5.08130 5.10767 5.12988 5.14095 5.14872 5.15941 5.16520 5.17439 5.19053 5.20144 5.22683 5.22899 5.24209 5.26136 5.27095 5.28432 5.28905 5.29686 5.32443 5.33122 5.35721 5.37948 5.41066 5.43948 5.47152 5.50755 5.51015 5.54703 5.55715 5.58125 5.59434 5.61462 5.66056 5.70498 5.71726 5.72837 5.75425 5.76417 5.79952 5.81591 5.81843 5.84791 5.88134 5.91392 5.96312 6.02175 6.22632 6.32521 6.35892 6.47191 6.47839 6.53005 6.93045 6.96644 7.09658 7.11277 7.25646 7.26362 7.27125 7.32373 7.34482 7.35327 7.53413 7.61086 7.63737 7.65212 7.66479 7.67350 7.73178 7.76706 7.90460 7.91278 7.92002 7.93336 7.98500 8.04321 8.09879 8.10920 8.11518 8.23221 8.45656 8.71079 8.73994 8.74190 8.77114 8.80980 8.82557 8.86859 8.90478 9.01605 9.06003 10.00089 10.04698 14.12578 14.19431 14.25291 14.34308 14.35617 14.37061 14.39547 14.40035 14.40613 14.41451 14.44355 14.45502 14.48136 14.50330 14.51876 14.57039 14.62822 14.79282 14.83433 14.87599 14.88771 14.94175 15.12373 23.78479 24.24677 24.26002 24.26926 26.06609 26.25229 26.41165 26.52498 27.94637 28.10433 48.17464 48.19924 50.11855 50.12830 50.13623 50.18413 164.60051 216.02719 216.09061 289.84049 289.86835 289.88076 289.94329 290.28377 290.333251021 .029751021 .05731 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.083618 0.072123 -0.489390 -0.379443 0.941379 -0.386108 -0.501431 -0.431113 -0.641115 0.250186 0.552823 -0.128282 -0.123424 0.258998 0.185397 0.188769 0.168622 0.188281 0.186586 0.170758 -0.00000 -3.4752 -0.4578 -2.2044 4.1408 -106.1761 -112.7258 -124.8670 5.0449 8.6944 -6.2556 8.4135 1.8639 -10.2774 5.0449 8.6944 -6.2556 -31.0715 34.4650 -46.4641 -27.1332 -12.6824 -35.7004 37.2329 12.6225 -17.7909 18.3292 -3288.0349 -1522.6478 -811.1532 153.7506 21.7997 52.5261 10.5175 -41.9955 28.6029 -726.9419 -752.2523 -409.8350 -37.7709 -1.8079 -1.0113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Single Point Naled CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.9632399 RMSD=3.928e-09 Dipole=-1.3975336,0.3197459,-0.7737232 Quadrupole=6.4523713,1.929399,-8.3817704,-1.0420663,7.0130363,4.3733686 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.3794763531 1.5697406164 1.8843364868 0 1.8815548973 0.8331852397 -1.3393492277 0 0.9684494986 -2.060315122 -0.8113763456 0 2.7306546391 -0.795612403 1.1449007958 0 -2.4697330972 -0.3336251103 0.2131793748 0 -0.9303184741 0.1194011466 -0.0970827526 0 -3.3256901781 0.9280084967 -0.2218491968 0 -2.699080152 -1.3527126301 -0.9727569254 0 -2.6530682851 -0.8158345864 1.6055625461 0 0.1065384017 -0.0859760731 0.8069313035 0 1.3714379952 -0.5079617052 0.0159515231 0 -3.4279780867 2.1078805771 0.6336133793 0 -4.0073758608 -1.9721851974 -1.1953172436 0 -0.1198398762 -0.8589532524 1.5403388073 0 -2.4784972892 2.6444762294 0.6276395267 0 -3.7032742129 1.815320716 1.6469558074 0 -4.2079403499 2.7219971234 0.1909843096 0 -4.7368862323 -1.2036840003 -1.4511713562 0 -4.3133609585 -2.5216490429 -0.3048352576 0 -3.8635945853 -2.6530876722 -2.0301383998