Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Phosphamidon_E CONF65 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1883,-2.2211,1.0545;2.2184,-.2425,-.4412;.7179,-.5292,-.9808;-.9221,.5513,1.999;2.746,.7448,-1.5549;1.9663,.6473,.8477;3.0646,-1.4334,-.2615;-1.7973,1.1882,.0135;-1.9856,2.5568,.4822;-2.3109,.8757,-1.314;-1.2502,.2967,.8474;-.7483,3.415,.284;-3.7944,.5505,-1.3042;-1.0692,-1.1096,.3506;-.0811,-1.5189,-.4397;.218,-2.9044,-.8834;2.1651,2.0292,-1.8121;2.5546,.3476,2.1196;-2.8245,2.9804,-.0702;-2.2795,2.546,1.5312;-2.1158,1.7393,-1.9517;-1.7555,.0494,-1.7496;-.4716,3.4755,-.7695;-.9397,4.43,.6345;.1038,3.0263,.8413;-4.3875,1.3716,-.8991;-4.1413,.3612,-2.3207;-3.9988,-.3406,-.7097;.4304,-2.9158,-1.9531;1.0949,-3.3019,-.3702;-.6128,-3.5788,-.6943;2.3294,2.7063,-.9749;1.0981,1.952,-2.0219;2.6675,2.4253,-2.691;3.6296,.193,2.0386;2.0918,-.5312,2.5654;2.3689,1.2094,2.7545; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476513/Gau-190135.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476513/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Phosphamidon_E CONF65 octanol 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 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7272 1.62 1.579 1.5864 1.472 1.3823 1.2242 1.4329 1.4331 1.4588 1.4573 1.3378 1.5188 1.0901 1.0895 1.5187 1.0912 1.0867 1.5024 1.0909 1.0908 1.0898 1.0909 1.0906 1.0906 1.3298 1.4852 1.0906 1.0911 1.0866 1.0892 1.0901 1.0871 1.0891 1.0887 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 100.6761 102.8666 115.4648 105.9861 113.569 116.4845 122.1247 123.4765 122.5864 116.6396 118.5383 124.6834 112.525 107.5222 109.5646 109.9556 110.5496 106.5022 112.6015 107.4328 110.3714 110.358 109.8185 106.0279 123.8744 118.2608 117.8363 111.3429 109.9372 111.6364 107.646 108.3788 107.7468 111.8634 109.9944 111.196 107.683 108.0958 107.8544 112.9268 121.7038 125.0385 116.2156 115.7576 127.9007 109.9959 111.1755 111.902 107.5152 108.2495 107.8477 110.9791 111.5836 106.5194 109.8542 108.9782 108.819 111.6515 110.9617 106.4138 109.5998 108.9558 109.1667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 169.5249 -81.1739 46.8101 62.4752 -44.3665 -173.4972 129.173 -125.5723 1.8326 105.3271 -78.4277 67.3056 -55.5729 -174.2038 50.7417 -71.8444 169.511 -98.1973 23.0274 138.389 85.8814 -152.894 -37.5323 -83.0682 38.6463 153.8164 92.5739 -145.7116 -30.5415 1.716 179.7336 -173.8498 4.1678 59.987 179.1923 -61.2894 -59.8374 59.3678 178.8862 -177.1501 -57.9449 61.5735 58.2258 177.8484 -62.7426 -61.8138 57.8087 177.2177 -178.3504 -58.7278 60.6811 71.2841 -102.1777 -106.8472 79.691 177.7097 1.9964 -9.3708 174.9158 -41.1155 77.859 -161.4777 134.6145 -106.4109 14.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1881.9491416442 37 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= 526 RedAO= T EigKep= 2.02D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 29 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00197 0.00314 0.00357 0.00498 0.00536 0.00749 0.01110 0.01194 0.01449 0.01959 0.02119 0.02530 0.03075 0.03396 0.04313 0.04479 0.05246 0.05470 0.05573 0.05615 0.05714 0.05768 0.05836 0.06572 0.07269 0.07438 0.07768 0.09533 0.09684 0.10258 0.10347 0.10749 0.10768 0.12802 0.12889 0.13569 0.14006 0.14727 0.15487 0.15886 0.15924 0.15989 0.16002 0.16003 0.16013 0.16018 0.16028 0.16052 0.16074 0.16124 0.16178 0.16309 0.16994 0.19667 0.21463 0.21993 0.22474 0.23189 0.23803 0.24155 0.24944 0.25332 0.25618 0.26798 0.27419 0.30501 0.30648 0.31037 0.32638 0.34354 0.34402 0.34653 0.34680 0.34711 0.34723 0.34726 0.34741 0.34765 0.34774 0.34807 0.34825 0.34890 0.34903 0.34929 0.35037 0.35161 0.35200 0.35288 0.35381 0.36789 0.37060 0.38251 0.39906 0.40930 0.47363 0.48177 0.52251 0.53658 0.55126 0.59776 0.64216 0.85158 0.90819 0.99853 -2.73660850e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32374 3.07770 2.98961 3.01102 2.79950 2.64972 2.33876 2.75466 2.75607 2.78490 2.78303 2.54198 2.88479 2.06264 2.05956 2.88541 2.06464 2.05339 2.85652 2.06503 2.06745 2.06381 2.06607 2.06736 2.06592 2.52337 2.81062 2.06873 2.06670 2.05610 2.05867 2.06022 2.05608 2.06111 2.05892 2.05496 1.75542 1.83431 2.00360 1.82573 1.99000 2.02533 2.17631 2.14826 2.13097 2.03728 2.06493 2.18035 1.95803 1.87258 1.89047 1.93189 1.92988 1.87811 1.96431 1.86349 1.91254 1.93000 1.92759 1.86213 2.15705 2.05878 2.06698 1.93914 1.91662 1.93208 1.88651 1.89550 1.89276 1.94481 1.91698 1.93221 1.88702 1.89104 1.89031 1.97036 2.11397 2.19339 2.02415 1.99596 2.25953 1.90259 1.91866 1.95544 1.87642 1.90513 1.90387 1.91485 1.91882 1.84169 1.93668 1.92633 1.92324 1.91381 1.92889 1.84026 1.93423 1.92789 1.91668 3.01188 -1.37890 0.86777 1.04302 -0.85614 -3.08660 1.78223 -2.66008 -0.45138 1.81684 -1.40655 1.13565 -0.99879 -3.07236 1.11718 -1.02013 -3.09032 -1.61958 0.50577 2.52857 1.55827 -2.59957 -0.57676 -1.47785 0.64290 2.65330 1.62481 -2.53763 -0.52722 0.01037 3.12196 -3.09172 0.01986 1.06873 -3.12833 -1.03889 -1.02237 1.06376 -3.12999 -3.10197 -1.01585 1.07359 1.00350 3.09411 -1.10236 -1.07893 1.01167 3.09838 -3.13607 -1.04546 1.04125 1.17388 -1.85598 -1.93942 1.31391 3.07763 0.03259 -0.18424 3.05391 -0.93932 1.11336 -3.04985 2.10699 -2.12351 -0.00353 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -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 -0.00003 -0.00006 0.00005 0.00003 -0.00001 0.00002 -0.00005 -0.00010 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00014 0.00015 0.00016 -0.00010 -0.00003 -0.00007 0.00057 0.00053 0.00055 -0.00007 -0.00005 -0.00001 -0.00000 -0.00001 0.00027 0.00027 0.00025 -0.00021 -0.00024 -0.00025 -0.00022 -0.00025 -0.00026 0.00022 0.00024 0.00025 0.00024 0.00025 0.00027 -0.00005 -0.00010 -0.00007 -0.00011 0.00005 0.00003 0.00004 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 0.00012 0.00013 0.00016 -0.00005 -0.00008 -0.00009 -0.00011 -0.00045 -0.00043 -0.00045 -0.00043 -0.00040 -0.00042 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00011 -0.00014 -0.00010 -0.00024 -0.00025 -0.00024 -0.00020 -0.00021 -0.00023 -0.00001 -0.00004 0.00008 0.00009 0.00007 -0.00023 -0.00025 -0.00023 -0.00006 -0.00008 -0.00008 -0.00022 -0.00025 -0.00024 -0.00003 -0.00001 -0.00001 0.00015 0.00017 0.00018 0.00011 0.00008 -0.00007 -0.00010 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 0.00007 0.00007 0.00008 0.00006 0.00006 0.00006 0.00003 0.00003 0.00004 0.00021 0.00017 0.00024 0.00020 -0.00010 -0.00006 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00005 0.00006 0.00000 -0.00002 0.00003 -0.00001 -0.00012 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00005 -0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00005 -0.00035 -0.00028 -0.00031 0.00037 0.00032 0.00031 -0.00008 -0.00009 0.00007 0.00008 0.00006 0.00003 0.00001 0.00002 -0.00027 -0.00032 -0.00033 -0.00045 -0.00050 -0.00051 0.00019 0.00023 0.00025 0.00039 0.00042 0.00044 0.00006 -0.00002 -0.00014 -0.00022 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 0.00006 0.00010 0.00011 0.00011 0.00006 0.00007 0.00007 0.00004 0.00005 0.00005 0.00030 0.00028 0.00037 0.00036 -0.00015 -0.00014 -0.00014 -0.00012 -0.00046 -0.00042 -0.00046 -0.00047 -0.00043 -0.00047 3.32373 3.07770 2.98965 3.01100 2.79950 2.64972 2.33875 2.75468 2.75605 2.78489 2.78301 2.54197 2.88479 2.06264 2.05957 2.88542 2.06465 2.05339 2.85653 2.06503 2.06745 2.06381 2.06607 2.06736 2.06592 2.52336 2.81061 2.06873 2.06670 2.05610 2.05867 2.06023 2.05608 2.06111 2.05892 2.05496 1.75539 1.83426 2.00366 1.82573 1.98999 2.02536 2.17629 2.14815 2.13098 2.03733 2.06491 2.18033 1.95804 1.87259 1.89048 1.93184 1.92991 1.87811 1.96429 1.86352 1.91251 1.93002 1.92757 1.86214 2.15705 2.05878 2.06699 1.93909 1.91662 1.93211 1.88652 1.89550 1.89277 1.94481 1.91699 1.93220 1.88702 1.89104 1.89031 1.97035 2.11400 2.19337 2.02414 1.99598 2.25952 1.90262 1.91864 1.95542 1.87644 1.90513 1.90387 1.91484 1.91881 1.84170 1.93668 1.92632 1.92326 1.91382 1.92890 1.84026 1.93424 1.92788 1.91667 3.01192 -1.37889 0.86782 1.04267 -0.85643 -3.08691 1.78260 -2.65977 -0.45107 1.81676 -1.40664 1.13572 -0.99871 -3.07230 1.11721 -1.02011 -3.09030 -1.61985 0.50545 2.52825 1.55782 -2.60007 -0.57727 -1.47765 0.64312 2.65355 1.62520 -2.53721 -0.52678 0.01043 3.12194 -3.09186 0.01965 1.06873 -3.12834 -1.03888 -1.02233 1.06377 -3.12995 -3.10192 -1.01582 1.07365 1.00360 3.09422 -1.10226 -1.07887 1.01174 3.09845 -3.13603 -1.04542 1.04130 1.17417 -1.85570 -1.93904 1.31427 3.07748 0.03245 -0.18438 3.05378 -0.93978 1.11294 -3.05030 2.10652 -2.12394 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001344 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.367456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7588 1.6286 1.582 1.5934 1.4814 1.4022 1.2376 1.4577 1.4584 1.4737 1.4727 1.3452 1.5266 1.0915 1.0899 1.5269 1.0926 1.0866 1.5116 1.0928 1.094 1.0921 1.0933 1.094 1.0932 1.3353 1.4873 1.0947 1.0937 1.088 1.0894 1.0902 1.088 1.0907 1.0895 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 100.5783 105.0981 114.7978 104.6066 114.0189 116.0431 124.6931 123.0863 122.0955 116.7275 118.3115 124.9249 112.1868 107.2911 108.3158 110.6892 110.5739 107.608 112.5466 106.7704 109.5802 110.581 110.4427 106.692 123.5897 117.9595 118.4295 111.1045 109.8141 110.7001 108.089 108.6044 108.4472 111.4292 109.8348 110.7077 108.1183 108.3487 108.3067 112.8931 121.1218 125.6722 115.9754 114.3598 129.4613 109.0101 109.9314 112.0387 107.5111 109.1562 109.0838 109.7127 109.94 105.5212 110.9637 110.3705 110.1934 109.6531 110.5171 105.4393 110.8233 110.4601 109.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 172.5679 -79.0051 49.7195 59.7605 -49.0534 -176.8494 102.1144 -152.4116 -25.8622 104.0971 -80.5894 65.068 -57.2266 -176.0333 64.0096 -58.4489 -177.0625 -92.7952 28.9783 144.8766 89.2822 -148.9443 -33.046 -84.6745 36.8352 152.023 93.0948 -145.3955 -30.2077 0.5943 178.875 -177.1426 1.1382 61.2336 -179.2402 -59.5242 -58.5773 60.949 -179.3351 -177.7301 -58.2038 61.5121 57.4965 177.2794 -63.1608 -61.8184 57.9646 177.5243 -179.6836 -59.9006 59.6591 67.2581 -106.34 -111.1205 75.2815 176.3352 1.8674 -10.5563 174.9759 -53.8192 63.791 -174.7433 120.7216 -121.6681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457622760 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1883,-2.2211,1.0545;2.2184,-.2425,-.4412;.7179,-.5292,-.9808;-.9221,.5513,1.999;2.746,.7448,-1.5549;1.9663,.6473,.8477;3.0647,-1.4334,-.2615;-1.7973,1.1882,.0135;-1.9856,2.5568,.4822;-2.3109,.8757,-1.314;-1.2502,.2967,.8474;-.7483,3.415,.284;-3.7944,.5505,-1.3042;-1.0692,-1.1096,.3506;-.0811,-1.5189,-.4397;.2179,-2.9044,-.8834;2.1651,2.0292,-1.8121;2.5546,.3476,2.1196;-2.8245,2.9804,-.0702;-2.2795,2.546,1.5312;-2.1158,1.7394,-1.9517;-1.7555,.0494,-1.7496;-.4716,3.4755,-.7695;-.9397,4.4301,.6345;.1038,3.0263,.8413;-4.3875,1.3716,-.8991;-4.1413,.3612,-2.3207;-3.9988,-.3406,-.7097;.4304,-2.9158,-1.9531;1.0949,-3.3019,-.3702;-.6128,-3.5788,-.6943;2.3294,2.7063,-.9749;1.0981,1.952,-2.0219;2.6675,2.4253,-2.691;3.6296,.193,2.0386;2.0918,-.5312,2.5654;2.3688,1.2094,2.7545; 0.000000 5.056789 0.000000 3.930812 1.620044 0.000000 3.190936 4.055557 3.568823 0.000000 6.320857 1.579048 2.462876 5.111026 0.000000 5.052864 1.586370 2.507129 3.110875 2.527788 0.000000 5.472318 1.471977 2.615696 4.994336 2.553210 2.601152 0.000000 3.586140 4.287098 3.203837 2.261411 4.826780 3.892674 5.530551 0.000000 4.816367 5.134346 4.355736 2.730160 5.460783 4.404168 6.479128 1.458784 0.000000 3.900650 4.746187 3.355400 3.606969 5.064323 4.797845 5.944418 1.457308 2.481573 0.000000 2.694881 3.739272 2.810315 1.224225 4.684153 3.235520 4.779197 1.337762 2.404644 2.476304 0.000000 5.868005 4.764892 4.393898 3.342465 4.766684 3.917477 6.192159 2.476319 1.518757 3.382863 3.208314 0.000000 3.978082 6.125877 4.650947 4.377378 6.548026 6.150196 7.215895 2.476148 3.238521 1.518688 3.341675 4.472849 0.000000 1.727240 3.490996 2.302898 2.344716 4.650333 3.542320 4.191468 2.433891 3.781472 2.872992 1.502406 4.536473 3.594574 0.000000 2.676947 2.630017 1.382310 3.307684 3.789564 3.246828 3.152001 3.237174 4.592185 3.386786 2.513930 5.031160 4.337969 1.329837 0.000000 3.164254 3.358994 2.429180 4.642224 4.489833 4.320628 3.264100 4.649213 6.045223 4.568301 3.924033 6.498556 5.311511 2.529986 1.485197 0.000000 6.725709 2.653832 3.054658 5.122469 1.432929 3.003945 3.899119 4.443031 4.771761 4.649010 4.662496 3.847318 6.161113 4.999030 4.417951 5.384632 0.000000 5.498037 2.649363 3.708692 3.484774 3.700829 1.433094 3.016906 4.907293 5.308011 5.978452 4.012190 4.866971 7.216184 4.287773 4.120842 5.005351 4.293939 0.000000 5.359635 5.996264 5.069064 3.715015 6.183238 5.407168 7.362081 2.067374 1.090137 2.498129 3.243896 2.150615 2.892681 4.470605 5.282661 6.674467 5.369820 6.376677 0.000000 4.791799 5.647769 4.975118 2.457704 6.166357 4.700982 6.899983 2.092730 1.089503 3.299412 2.566442 2.157613 3.783674 4.027688 5.024065 6.463332 5.585637 5.343073 1.746470 0.000000 4.972745 4.999405 3.757546 4.294744 4.978287 5.068767 6.305544 2.065740 2.570786 1.091201 3.265848 3.110709 2.156423 3.809548 4.128228 5.305836 4.292933 6.350223 2.362748 3.578855 0.000000 3.634006 4.193869 2.654018 3.872867 4.559030 4.577666 5.258027 2.099368 3.364648 1.086740 2.657292 4.059257 2.146284 2.495069 2.641772 3.656457 4.392533 5.799738 3.543163 4.155906 1.739703 0.000000 6.223041 4.600783 4.183009 4.051995 4.292585 4.069056 6.071271 2.757235 2.168592 3.230931 3.650443 1.090935 4.458969 4.757661 5.020537 6.418082 3.182897 5.223857 2.504086 3.070151 2.667471 3.787801 0.000000 6.780404 5.741332 5.472742 4.111788 5.653152 4.774841 7.156615 3.410354 2.150847 4.279071 4.150484 1.090758 5.192150 5.548441 6.105840 7.578786 4.624846 5.575130 2.480064 2.479702 3.912992 5.053670 1.761056 0.000000 5.730191 4.098936 4.042133 2.918620 4.234139 3.021333 5.465491 2.770928 2.171382 3.886070 3.047009 1.089818 5.092010 4.326967 4.725935 6.177449 3.504805 3.849150 3.067263 2.527249 3.792618 4.362569 1.768494 1.761286 0.000000 4.643351 6.815617 5.448439 4.591447 7.190960 6.629234 7.988073 2.752422 3.013674 2.174944 3.748160 4.338171 1.090896 4.327736 5.206820 6.284462 6.648518 7.639028 2.391332 3.424821 2.530633 3.065808 4.447268 4.857369 5.093088 0.000000 4.677050 6.659014 5.118674 5.390704 6.940371 6.886453 7.706294 3.409823 4.162196 2.151399 4.289496 5.255761 1.090612 4.328639 4.853670 5.633231 6.543062 8.034437 3.695771 4.803808 2.477545 2.472974 5.056899 5.961458 5.926403 1.761323 0.000000 3.150682 6.223724 4.728285 4.195113 6.883642 6.243677 7.161524 2.776137 3.724049 2.166423 3.222673 5.065363 1.090563 3.209075 4.099929 4.938038 6.695120 7.171192 3.580057 4.038561 3.068302 2.503201 5.196883 5.824436 5.529298 1.765909 1.762977 0.000000 4.047965 3.553708 2.593014 5.428578 4.349751 4.785254 3.463830 5.066848 6.458810 4.722103 4.581171 6.817085 5.503173 3.289099 2.122060 1.090649 5.242301 5.634596 6.993171 7.022474 5.305954 3.689408 6.562248 7.907815 6.574466 6.534877 5.636894 5.272141 0.000000 3.738625 3.259958 2.864042 4.952684 4.528325 4.223616 2.717217 5.354749 6.673838 5.471964 4.464512 6.995876 6.294314 3.163715 2.137034 1.091061 5.625426 4.652845 7.410740 7.014297 6.182550 4.610723 6.967569 8.058043 6.518930 7.223435 6.681382 5.901722 1.759600 0.000000 2.717331 4.382945 3.339571 4.940411 5.542155 5.185465 4.279437 4.962708 6.396397 4.807266 4.219291 7.063183 5.248396 2.719742 2.142533 1.086590 6.357330 5.776418 6.950111 6.726373 5.667684 3.947562 7.056126 8.124892 6.819009 6.228693 5.533481 4.685220 1.764207 1.760056 0.000000 6.986299 2.998761 3.614635 4.905164 2.087420 2.773645 4.264555 4.506818 4.556802 4.999913 4.684108 3.399917 6.500517 5.279117 4.893868 5.995557 1.089232 3.897436 5.239921 5.248690 4.652873 4.934166 2.911973 4.030923 2.890390 6.848725 7.012954 7.028549 6.014223 6.163488 6.945342 0.000000 6.138440 2.927332 2.717550 4.712880 2.095425 3.269613 4.292669 3.620745 4.018106 3.644359 4.060520 3.296494 5.139632 4.438455 3.992680 5.065140 1.090096 4.674124 4.500428 4.938214 3.221721 3.440535 2.520637 4.165278 3.215700 5.629409 5.483801 5.740795 4.913849 5.507449 5.939662 1.783610 0.000000 7.693978 3.518560 3.931268 6.196251 2.029998 4.021841 4.577050 5.364623 5.633579 5.392793 5.692085 4.636592 6.869763 5.975794 5.308503 6.137850 1.087088 5.241314 6.110568 6.504981 4.888452 5.108216 3.827417 5.299961 4.405794 7.354922 7.124457 7.484337 5.837455 6.376531 7.127130 1.771536 1.770480 0.000000 6.375345 2.886365 4.256318 4.565970 3.741485 2.095594 2.873161 5.877336 6.288110 6.855374 5.024172 5.711910 8.149724 5.159969 4.779411 5.456346 4.510534 1.089064 7.339799 6.380623 7.164068 6.585670 5.956547 6.387697 4.678945 8.619409 8.911776 8.125943 5.986095 4.943877 6.300263 4.133829 5.098087 5.317736 0.000000 4.843384 3.023139 3.803021 3.252145 4.362695 2.086948 3.122805 4.959244 5.522761 6.034350 3.847862 5.370625 7.126817 3.902834 3.837747 4.586700 5.071890 1.088705 6.591541 5.444987 6.577546 5.810226 5.809197 6.126398 4.425017 7.589848 7.970121 6.917991 5.372469 4.157957 5.218083 4.803317 5.310124 6.058251 1.779550 0.000000 5.952011 3.513316 4.438520 3.440071 4.350725 2.028303 4.069998 4.987009 5.093111 6.210008 4.191356 4.547997 7.408942 4.793413 4.863063 5.897806 4.644090 1.086435 6.171414 4.989036 6.522368 6.216350 5.061800 5.080678 3.477320 7.682703 8.298156 7.412839 6.552564 5.633729 6.611444 4.018775 4.998009 5.587582 1.770620 1.772652 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1934,-2.4343,.6803;2.2579,-.2344,-.2775;.8067,-.4879,-.9514;-1.065,.244,1.9978;2.8383,.8739,-1.241;1.894,.5099,1.0754;3.1183,-1.4231,-.1618;-1.8136,1.0721,.0312;-2.0678,2.3801,.6249;-2.2247,.8929,-1.3554;-1.3049,.1068,.8052;-.841,3.2753,.6075;-3.6967,.5434,-1.4872;-1.055,-1.2358,.1791;-.0041,-1.5426,-.5758;.3593,-2.8682,-1.1384;2.2457,2.1682,-1.4046;2.3986,.0876,2.3485;-2.8759,2.8454,.0602;-2.4345,2.2536,1.643;-2.0063,1.8222,-1.8839;-1.6199,.1268,-1.8333;-.4924,3.4514,-.4111;-1.0814,4.2443,1.047;-.021,2.8444,1.1817;-4.3369,1.3069,-1.0429;-3.9666,.4567,-2.5404;-3.9207,-.4088,-1.0052;.6468,-2.7629,-2.1853;1.2074,-3.3028,-.6072;-.4659,-3.5727,-1.0814;2.3341,2.7558,-.4917;1.1984,2.0955,-1.6981;2.7989,2.6634,-2.1986;3.4801,-.0394,2.3301;1.9272,-.8412,2.6656;2.1475,.8742,3.0545; 0.4320741 0.3017866 0.2406011 -101.56669 -77.21311 -19.18059 -19.17021 -19.16518 -19.10701 -19.09965 -14.35249 -10.28687 -10.26140 -10.23841 -10.22694 -10.22313 -10.20537 -10.20021 -10.17159 -10.15794 -10.15558 -9.48178 -7.24639 -7.23651 -7.23620 -6.69367 -4.85609 -4.85565 -4.85439 -1.13044 -1.07480 -1.05896 -1.05738 -0.99626 -0.95337 -0.89577 -0.79501 -0.77533 -0.75677 -0.73741 -0.71722 -0.71312 -0.65900 -0.64448 -0.63037 -0.58182 -0.55675 -0.54113 -0.53312 -0.50986 -0.50027 -0.49237 -0.48366 -0.47290 -0.46672 -0.45618 -0.45467 -0.45051 -0.44124 -0.43395 -0.42980 -0.41842 -0.40682 -0.40137 -0.39617 -0.38603 -0.38146 -0.37717 -0.37251 -0.36847 -0.36486 -0.35639 -0.35219 -0.34748 -0.34398 -0.33014 -0.32788 -0.32176 -0.31392 -0.28054 -0.25616 -0.25101 -0.02599 -0.00633 -0.00113 0.00981 0.01182 0.01939 0.02621 0.03162 0.03419 0.04110 0.04184 0.04543 0.04993 0.05582 0.05958 0.06367 0.06829 0.06997 0.07127 0.07576 0.08513 0.08659 0.09343 0.09578 0.09844 0.10031 0.10200 0.10662 0.10837 0.11078 0.11458 0.11620 0.11797 0.12211 0.12461 0.13069 0.13603 0.13746 0.14251 0.14482 0.15097 0.15503 0.15774 0.16062 0.16487 0.16950 0.17634 0.17731 0.17774 0.18414 0.18690 0.18999 0.19241 0.19872 0.19908 0.20106 0.20292 0.21012 0.21493 0.21571 0.22016 0.22421 0.22937 0.23161 0.23222 0.23545 0.24321 0.25080 0.25250 0.25629 0.25877 0.26446 0.26900 0.27384 0.27619 0.27990 0.28131 0.28234 0.28715 0.29028 0.29592 0.29899 0.30342 0.30870 0.31487 0.32185 0.32664 0.33133 0.33662 0.33985 0.34031 0.34633 0.35063 0.35698 0.36133 0.36715 0.36975 0.37809 0.38179 0.38487 0.38871 0.39978 0.40908 0.41612 0.42406 0.42884 0.43358 0.44072 0.44477 0.45228 0.45824 0.47096 0.47224 0.47520 0.48024 0.48750 0.49481 0.50494 0.51499 0.51993 0.52190 0.52786 0.53891 0.55187 0.55683 0.55886 0.56219 0.57480 0.57555 0.58454 0.59019 0.60277 0.61068 0.61292 0.61925 0.63011 0.63882 0.64324 0.64569 0.66181 0.66905 0.67395 0.67700 0.68126 0.68711 0.69521 0.70297 0.70708 0.71231 0.71403 0.72012 0.72591 0.73654 0.73793 0.74223 0.74812 0.74967 0.76366 0.77002 0.77930 0.78489 0.79792 0.80010 0.82063 0.82652 0.84357 0.85406 0.87436 0.88165 0.89220 0.90487 0.91833 0.92744 0.93918 0.94278 0.94839 0.96078 0.96903 0.98902 0.99693 1.00848 1.02165 1.03541 1.04762 1.05256 1.07064 1.07686 1.08434 1.10089 1.11567 1.12388 1.13801 1.14096 1.15282 1.16415 1.17388 1.19264 1.19718 1.20692 1.22390 1.23247 1.23729 1.24740 1.25465 1.26526 1.27325 1.28664 1.29344 1.31048 1.32186 1.32991 1.34763 1.35537 1.36970 1.37814 1.39830 1.40600 1.42902 1.43930 1.46223 1.47247 1.48044 1.48130 1.49440 1.49943 1.50973 1.52043 1.52388 1.54388 1.54755 1.55529 1.56337 1.56613 1.57580 1.58244 1.58858 1.59120 1.59310 1.60348 1.61290 1.62166 1.62723 1.63190 1.63709 1.66034 1.66873 1.67453 1.68028 1.69081 1.69258 1.70320 1.71073 1.71478 1.73370 1.73618 1.74903 1.75565 1.76693 1.78203 1.78513 1.79456 1.80945 1.82000 1.82270 1.83362 1.83751 1.84621 1.85867 1.86659 1.88349 1.90075 1.91981 1.93256 1.94849 1.95883 1.97001 1.98871 2.00146 2.04626 2.05354 2.05994 2.06964 2.09596 2.11429 2.12686 2.14863 2.15346 2.16974 2.18768 2.20291 2.20886 2.21701 2.21951 2.24436 2.25512 2.27195 2.29577 2.31234 2.32278 2.34451 2.36239 2.37308 2.40679 2.41579 2.44119 2.45311 2.46406 2.46718 2.48004 2.49257 2.50082 2.50386 2.51826 2.52308 2.52814 2.53501 2.54551 2.54987 2.56137 2.56867 2.57648 2.59306 2.60220 2.60474 2.61084 2.62666 2.64013 2.64276 2.66067 2.67441 2.69133 2.69721 2.70930 2.71177 2.72062 2.73083 2.74793 2.78789 2.79560 2.79773 2.81171 2.81421 2.82902 2.85124 2.86020 2.88467 2.88776 2.89752 2.90560 2.92186 2.92970 2.93808 2.94609 2.94983 2.96706 2.97693 2.98424 2.98588 3.00840 3.03176 3.05355 3.08430 3.08589 3.10531 3.11251 3.12441 3.14498 3.15037 3.18144 3.23988 3.24513 3.28882 3.32432 3.34056 3.37523 3.43505 3.45075 3.47353 3.53834 3.55231 3.61371 3.65270 3.71099 3.78665 3.80033 3.80137 3.81396 3.82118 3.83034 3.83080 3.83547 3.83659 3.84107 3.86253 3.88256 3.91270 4.00944 4.03737 4.04471 4.05672 4.20732 4.26311 4.27635 4.28895 4.90567 4.98675 5.00673 5.03257 5.05457 5.07557 5.09545 5.13955 5.15637 5.19844 5.23066 5.27364 5.30943 5.49875 5.53277 5.65364 5.81775 7.35097 9.81892 13.98790 14.01985 14.16228 23.60879 23.87561 23.91825 23.92262 23.93760 23.94935 23.98136 24.00005 24.02615 24.22625 25.95760 26.23370 26.72914 35.58002 49.90020 49.90842 49.93955 49.95652 50.04968 163.46124 215.81933 1-A. -3.1314 5.3922 -3.7694 7.2863 -130.8968 -111.0061 -122.2253 5.1937 13.6156 -1.5727 -9.5208 10.3700 -0.8492 5.1937 13.6156 -1.5727 -50.6941 24.2239 -11.6561 -5.7065 57.8158 14.4886 29.6086 5.1255 -14.6280 -6.8120 -3554.1884 -2139.2471 -1099.1416 109.6276 80.3004 35.7513 0.9541 62.8640 -11.5675 -931.3989 -701.2919 -528.0083 -26.0159 -32.3569 12.8896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.327,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5272,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4815,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; 0.000000 5.150844 0.000000 3.976851 1.628647 0.000000 3.187090 4.169187 3.661646 0.000000 6.377129 1.582035 2.470089 5.197323 0.000000 5.186926 1.593361 2.557959 3.272878 2.512569 0.000000 5.618001 1.481433 2.621263 5.129654 2.570099 2.608858 0.000000 3.667451 4.207548 3.172549 2.276669 4.680854 3.846450 5.492180 0.000000 4.888042 5.077440 4.367005 2.741794 5.336938 4.361767 6.452410 1.473706 0.000000 4.056126 4.543988 3.210617 3.641657 4.746714 4.657274 5.797278 1.472718 2.508572 0.000000 2.728926 3.764077 2.840355 1.237620 4.669974 3.300994 4.835661 1.345159 2.421074 2.499330 0.000000 5.954674 4.707713 4.441139 3.400013 4.657564 3.843447 6.144084 2.490244 1.526566 3.356701 3.253414 0.000000 4.145486 5.946237 4.488706 4.436860 6.228146 6.064991 7.096173 2.494947 3.283340 1.526895 3.372267 4.468627 0.000000 1.758848 3.536763 2.321474 2.360274 4.663477 3.627707 4.274197 2.455702 3.812778 2.910593 1.511607 4.590923 3.617128 0.000000 2.702666 2.686666 1.402169 3.358418 3.832268 3.330884 3.228570 3.242365 4.622720 3.354186 2.534194 5.090982 4.274408 1.335311 0.000000 3.209909 3.419748 2.428692 4.696862 4.546050 4.401934 3.356872 4.668080 6.084107 4.557200 3.954050 6.556957 5.264206 2.553355 1.487314 0.000000 6.703232 2.673125 3.041461 5.164940 1.457706 3.021096 3.938044 4.209132 4.568077 4.205567 4.587033 3.697966 5.700889 4.947550 4.411903 5.391747 0.000000 5.160560 2.671203 3.551422 3.210897 3.857553 1.458448 3.074259 4.571350 5.031164 5.606153 3.679820 4.682902 6.867531 3.948369 3.853880 4.774607 4.470974 0.000000 5.421448 5.924665 5.065450 3.708536 6.031096 5.355977 7.323723 2.078316 1.091503 2.543984 3.246186 2.167753 2.928402 4.491298 5.303341 6.706048 5.118032 6.102337 0.000000 4.813647 5.591615 4.964342 2.406775 6.058427 4.666001 6.872560 2.090242 1.089873 3.342190 2.538056 2.165080 3.882128 4.014677 5.015346 6.465205 5.418077 5.028972 1.760375 0.000000 5.125272 4.750897 3.626708 4.308224 4.595382 4.856027 6.105678 2.071503 2.574678 1.092562 3.279281 3.037205 2.167481 3.853090 4.118258 5.315631 3.759732 5.974786 2.418260 3.598845 0.000000 3.810060 3.933307 2.439026 3.889380 4.195135 4.387128 5.056120 2.102902 3.377731 1.086607 2.666315 4.016974 2.161272 2.534346 2.586858 3.636713 3.927460 5.382444 3.584913 4.169622 1.748253 0.000000 6.335368 4.537173 4.247447 4.131471 4.159766 3.983674 6.014823 2.774123 2.173904 3.174785 3.713387 1.092765 4.398578 4.836535 5.107307 6.501880 2.983212 5.084652 2.512496 3.076239 2.554243 3.731733 0.000000 6.852473 5.690429 5.525191 4.143769 5.559732 4.699556 7.107403 3.428135 2.158610 4.277409 4.183196 1.094048 5.215549 5.593970 6.162638 7.635506 4.510760 5.414460 2.508715 2.488795 3.873136 5.032931 1.770167 0.000000 5.785582 4.039722 4.075642 2.980386 4.155537 2.936971 5.404234 2.754678 2.168354 3.820528 3.073080 1.092122 5.068068 4.353007 4.758288 6.204001 3.439607 3.679115 3.074814 2.521948 3.675916 4.263719 1.774359 1.773650 0.000000 4.768118 6.656195 5.311423 4.637568 6.891750 6.558401 7.886870 2.757420 3.049801 2.178664 3.764063 4.334347 1.093318 4.334133 5.148434 6.239485 6.205613 7.309654 2.407144 3.534985 2.537072 3.076020 4.379889 4.884365 5.082081 0.000000 4.880119 6.426645 4.922367 5.451309 6.543584 6.754747 7.532089 3.430849 4.202136 2.159127 4.324475 5.229458 1.094000 4.365120 4.786988 5.582123 5.996237 7.668188 3.740132 4.899792 2.489347 2.496463 4.966022 5.966243 5.874418 1.770904 0.000000 3.310626 6.079088 4.559584 4.262548 6.609622 6.209275 7.081473 2.789455 3.772141 2.169581 3.248672 5.080426 1.093239 3.207694 4.006272 4.858792 6.291737 6.828224 3.602194 4.141398 3.075801 2.507645 5.160108 5.863154 5.529556 1.772865 1.772949 0.000000 3.960124 3.741765 2.647496 5.459388 4.536763 4.955858 3.727021 5.005560 6.436835 4.574868 4.555342 6.870157 5.235264 3.236396 2.114534 1.094726 5.331297 5.559609 6.937875 6.962951 5.219498 3.537890 6.648641 7.962976 6.627818 6.283331 5.340057 4.939432 0.000000 3.952614 3.181385 2.734016 5.080738 4.412788 4.231790 2.668683 5.351674 6.686643 5.393946 4.529288 6.979014 6.243312 3.251221 2.125366 1.093652 5.493114 4.454961 7.411574 7.030606 6.072503 4.486268 6.935754 8.043430 6.475478 7.187932 6.594331 5.880275 1.764931 0.000000 2.737356 4.404761 3.366707 4.925227 5.600391 5.205059 4.294777 5.061231 6.494604 4.980250 4.250834 7.161768 5.416128 2.744343 2.147180 1.088040 6.386686 5.378003 7.074102 6.755226 5.867314 4.150963 7.207032 8.215696 6.847027 6.368646 5.752426 4.805996 1.778755 1.777078 0.000000 6.889346 2.981998 3.549097 4.861172 2.093561 2.734701 4.288513 4.168081 4.227754 4.489129 4.515143 3.098078 5.992255 5.151470 4.825797 5.955404 1.089400 4.087165 4.870923 4.968813 4.042046 4.421472 2.540378 3.780171 2.693108 6.346347 6.434261 6.584048 6.061204 6.019821 6.899092 0.000000 6.076293 2.930808 2.676472 4.781823 2.097012 3.335589 4.292410 3.432008 3.916018 3.197519 4.006573 3.326359 4.661076 4.361881 3.940850 4.998878 1.090223 4.769066 4.342617 4.862705 2.713762 2.948509 2.540033 4.238155 3.320417 5.192234 4.913959 5.301561 4.875300 5.313156 5.924988 1.795894 0.000000 7.691001 3.528975 3.937543 6.241836 2.039005 4.012074 4.603466 5.152475 5.436334 4.967537 5.632030 4.485240 6.398089 5.945705 5.326418 6.170869 1.088031 5.439166 5.860480 6.340295 4.369866 4.674391 3.627276 5.174250 4.335268 6.893295 6.550006 7.071295 5.965551 6.242073 7.198054 1.787676 1.786428 0.000000 5.986520 2.966624 4.161950 4.284521 4.071933 2.094438 2.912851 5.606592 6.078010 6.556090 4.724496 5.613002 7.852605 4.826019 4.524430 5.202386 4.898918 1.090691 7.142328 6.100549 6.883926 6.236455 5.931923 6.306201 4.578044 8.342845 8.603039 7.808322 5.961027 4.664545 5.839410 4.549596 5.372034 5.751835 0.000000 4.258782 2.939621 3.410861 2.790823 4.366752 2.104285 3.191846 4.391420 5.056633 5.419124 3.269919 5.036196 6.529602 3.282848 3.304919 4.138880 5.038794 1.089532 6.107052 4.968982 5.974596 5.146949 5.494704 5.835513 4.143238 7.021015 7.354825 6.325941 5.052933 3.869975 4.576882 4.799890 5.143456 6.056141 1.794874 0.000000 5.567554 3.532496 4.297479 3.073617 4.504065 2.038143 4.117673 4.611484 4.760969 5.822748 3.810208 4.327428 7.043635 4.432159 4.600717 5.669520 4.833241 1.087440 5.849267 4.602333 6.132215 5.797527 4.903943 4.883619 3.276663 7.329327 7.922748 7.052376 6.461380 5.453789 6.211435 4.228329 5.122629 5.800734 1.789224 1.781285 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2928,-2.4709,.5528;2.271,-.2177,-.2382;.8299,-.5109,-.938;-1.2045,.1303,2.0382;2.8094,.9498,-1.1602;1.9237,.4911,1.146;3.1738,-1.3897,-.1603;-1.7098,1.1146,.0484;-1.9721,2.404,.7121;-1.9296,1.0618,-1.4068;-1.333,.0708,.8087;-.7159,3.2651,.8157;-3.3867,.7844,-1.7691;-1.0882,-1.2596,.1342;-.0191,-1.5748,-.6012;.3553,-2.8766,-1.2154;2.1126,2.2196,-1.3246;1.9642,-.226,2.4153;-2.7436,2.9155,.1337;-2.3813,2.2027,1.702;-1.6107,2.0263,-1.809;-1.2795,.3101,-1.8463;-.321,3.5057,-.1744;-.9512,4.2044,1.325;.0603,2.7487,1.3845;-4.0551,1.5353,-1.3392;-3.5089,.8026,-2.8561;-3.695,-.1994,-1.4054;.4406,-2.7481,-2.2992;1.3328,-3.1966,-.844;-.3771,-3.6531,-1.0046;2.0979,2.7561,-.3766;1.1003,2.0437,-1.6891;2.6872,2.7733,-2.0642;2.9854,-.5484,2.6221;1.2857,-1.0782,2.3943;1.633,.4906,3.1633; 0.4161527 0.3112777 0.2465301 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 2.09D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 -1.23198971e+00 2.12143896e+00 -1.48299598e+00 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 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009560105 -0.009277203 0.005371237 -0.003134786 0.004710150 -0.001771232 0.005091288 0.006839521 -0.006933367 0.005294527 0.004857534 0.018017260 0.005227852 -0.005528311 -0.002008972 -0.002257402 0.003519325 -0.004460189 0.006211067 -0.007671595 0.001398983 0.000097360 0.001190279 -0.000878730 -0.004278761 0.007065899 0.002446882 0.000591139 -0.001365525 -0.008317764 -0.002040701 -0.005005045 -0.009223682 0.003814417 0.002636310 -0.000377313 -0.004425961 -0.000756343 -0.000397220 0.003484646 0.004307704 -0.001408350 -0.005853330 -0.009511128 0.001582017 -0.000049090 -0.004112148 -0.001452862 -0.004770073 0.012906491 -0.003866977 0.004206626 -0.000945990 0.012178985 -0.000847216 -0.000014966 -0.000886503 0.000820999 -0.001649696 0.001392855 0.000442215 0.001462471 -0.000201480 0.001613450 -0.000978339 0.001071833 0.000274367 -0.000504949 -0.001856651 -0.000920860 0.002175313 0.000773461 0.000713798 -0.001972695 0.000864709 -0.000424318 0.001594738 0.001011841 -0.000415582 -0.000316793 -0.002416296 0.000287051 -0.001438021 0.001343562 0.000773318 0.001589751 -0.001789384 0.002346096 0.000583293 0.001006305 -0.001726095 -0.000328070 0.000718056 0.000610881 -0.000802980 0.002427974 -0.001056927 -0.002520711 0.000473103 0.001541506 -0.000728801 -0.001231404 0.001649723 -0.000133418 -0.001865717 -0.001887272 -0.001726453 -0.000901536 -0.001443848 0.001850403 0.000166565 0.018017260 0.004125457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.35523254999 -1625.35523309450 -0.000000544508 -1625.35523309474 -0.000000000243 -1625.35523310040 -0.000000005661 -1625.35523310059 -0.000000000181 -1625.35523310080 -0.000000000210 -1625.35523310074 0.000000000057 -1625.35523310068 0.000000000057 -1625.35523310076 -0.000000000073 -1625.35523310 9 1.620395461492e+03 -7.594129664802e+03 2.467307643372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT72494.600S Sun Sep 8 19:20:46 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.499766 0.293887 -0.128548 -0.320017 -0.181565 -0.207060 -0.261329 0.288004 -0.213735 -0.183882 -1.074030 -0.425917 -0.569728 1.123048 -0.581638 -0.813230 -0.361608 -0.280411 0.174116 0.183184 0.181957 0.192689 0.145581 0.159257 0.166550 0.158578 0.161855 0.161565 0.195512 0.204088 0.180493 0.196857 0.191516 0.183731 0.189569 0.190028 0.180869 -0.00000 -101.56706 -77.21465 -19.17961 -19.17056 -19.16535 -19.10675 -19.10108 -14.35508 -10.29158 -10.26673 -10.24481 -10.22942 -10.22476 -10.20744 -10.20230 -10.17479 -10.16009 -10.15741 -9.48146 -7.24623 -7.23618 -7.23592 -6.69437 -4.85691 -4.85644 -4.85503 -1.12289 -1.06739 -1.05225 -1.05059 -0.99169 -0.94749 -0.88859 -0.79469 -0.77287 -0.75531 -0.73547 -0.71726 -0.71068 -0.65698 -0.64367 -0.62962 -0.58064 -0.55335 -0.53606 -0.53128 -0.50515 -0.49688 -0.48946 -0.48072 -0.47116 -0.46485 -0.45245 -0.45107 -0.44727 -0.44049 -0.43320 -0.42859 -0.41817 -0.40854 -0.40135 -0.39542 -0.38557 -0.38134 -0.37705 -0.37061 -0.36871 -0.36227 -0.35767 -0.35372 -0.34762 -0.34615 -0.33083 -0.32828 -0.32352 -0.31069 -0.28096 -0.25739 -0.25383 -0.03287 -0.01024 -0.00176 0.00844 0.01167 0.01902 0.02446 0.03159 0.03428 0.03961 0.04180 0.04595 0.04698 0.05660 0.05877 0.06184 0.06715 0.06977 0.07151 0.07357 0.08267 0.08633 0.09130 0.09461 0.09701 0.09902 0.10212 0.10438 0.10827 0.11053 0.11418 0.11563 0.11718 0.12203 0.12618 0.13130 0.13406 0.13639 0.14166 0.14287 0.15245 0.15617 0.15816 0.16130 0.16356 0.16817 0.17435 0.17630 0.17874 0.18223 0.18391 0.18871 0.19082 0.19462 0.19595 0.19966 0.20076 0.20850 0.21133 0.21498 0.21917 0.22525 0.22581 0.22847 0.23050 0.23377 0.24090 0.24666 0.25231 0.25545 0.25780 0.26656 0.26941 0.27102 0.27379 0.27911 0.27982 0.28483 0.28566 0.28784 0.29477 0.30078 0.30384 0.31352 0.31723 0.32036 0.32652 0.33077 0.33249 0.33388 0.33765 0.34475 0.34787 0.35200 0.35714 0.35991 0.37018 0.37558 0.37678 0.38552 0.39070 0.40075 0.40968 0.41146 0.41729 0.42500 0.42880 0.43331 0.44577 0.45159 0.45955 0.46283 0.46984 0.48018 0.48146 0.49191 0.49315 0.50360 0.50915 0.51439 0.51919 0.52566 0.54018 0.54389 0.56035 0.56416 0.56762 0.57720 0.58362 0.58893 0.59472 0.60410 0.61080 0.61626 0.62298 0.63251 0.63579 0.64324 0.64678 0.65967 0.66432 0.66644 0.67404 0.67749 0.68529 0.69155 0.69949 0.70925 0.71518 0.71805 0.72872 0.73271 0.73680 0.74443 0.74720 0.75332 0.75966 0.76260 0.77189 0.78203 0.79111 0.79548 0.80980 0.81983 0.82862 0.84292 0.86018 0.87950 0.88327 0.88695 0.90760 0.92471 0.92607 0.93435 0.94111 0.94979 0.95995 0.96818 0.98639 0.99485 1.00665 1.01172 1.02639 1.05180 1.05851 1.06295 1.07681 1.08766 1.10682 1.11468 1.12225 1.13475 1.13735 1.15199 1.17058 1.18146 1.18944 1.19841 1.20233 1.21763 1.23251 1.23647 1.24542 1.24682 1.26721 1.27532 1.28374 1.29273 1.30589 1.32726 1.33155 1.34039 1.36124 1.37039 1.38601 1.39469 1.40443 1.42102 1.43334 1.45761 1.46895 1.47025 1.47917 1.49087 1.49578 1.49874 1.51039 1.53034 1.53879 1.54527 1.55249 1.55895 1.56478 1.57129 1.57981 1.58485 1.59273 1.59995 1.60848 1.61122 1.61518 1.62205 1.62923 1.64052 1.65710 1.66234 1.66359 1.67852 1.69269 1.69826 1.70444 1.70634 1.72276 1.73311 1.74014 1.74799 1.75681 1.77152 1.77848 1.78385 1.79450 1.80534 1.81676 1.82379 1.83103 1.84137 1.85382 1.86303 1.86860 1.87338 1.89896 1.92269 1.93248 1.93872 1.94832 1.96339 1.98219 1.98627 2.02538 2.02688 2.05082 2.06612 2.09455 2.10874 2.11684 2.14680 2.15633 2.16752 2.18479 2.19583 2.20427 2.21309 2.21947 2.23485 2.25119 2.27206 2.28666 2.30790 2.31962 2.35102 2.36366 2.37152 2.38530 2.41028 2.44308 2.44851 2.46378 2.46413 2.47703 2.49777 2.50705 2.51398 2.52287 2.52588 2.53199 2.53819 2.54593 2.55382 2.55484 2.56963 2.57482 2.58705 2.59091 2.60422 2.61063 2.62961 2.63823 2.65488 2.66188 2.67130 2.68225 2.69766 2.70015 2.70935 2.71424 2.73730 2.74692 2.77968 2.78161 2.78911 2.80083 2.80519 2.82157 2.84774 2.86681 2.87805 2.88574 2.89360 2.90339 2.91357 2.92437 2.92752 2.93585 2.94406 2.96117 2.96593 2.97240 2.98401 3.02287 3.02530 3.03664 3.06435 3.08064 3.08726 3.09457 3.11334 3.11797 3.13756 3.15948 3.22579 3.22803 3.27170 3.31478 3.32630 3.36062 3.42386 3.44082 3.45000 3.51773 3.52382 3.60154 3.63301 3.69365 3.78502 3.79432 3.80231 3.80513 3.81182 3.82602 3.82686 3.82808 3.83054 3.83580 3.85749 3.88097 3.90420 3.98406 4.02136 4.04934 4.05590 4.18872 4.24793 4.26030 4.28196 4.86892 4.96220 5.00969 5.02552 5.05809 5.08034 5.08703 5.12775 5.16433 5.19832 5.22763 5.26654 5.30502 5.45798 5.48947 5.62659 5.80781 7.34812 9.80639 13.97843 14.02442 14.14708 23.59727 23.85328 23.89998 23.91037 23.92705 23.93771 23.97180 23.99196 24.01364 24.19460 25.94513 26.20019 26.69904 35.56180 49.89970 49.90660 49.93994 49.95733 50.03933 163.45608 215.80529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.542856 0.381756 -0.153888 -0.333230 -0.214914 -0.245279 -0.218005 0.281145 -0.196054 -0.118379 -1.003209 -0.432041 -0.626634 1.247964 -0.830057 -0.844771 -0.370116 -0.305437 0.175780 0.182472 0.182472 0.187958 0.145864 0.160256 0.166997 0.160967 0.162403 0.161836 0.198119 0.199686 0.183903 0.204820 0.197872 0.189135 0.191183 0.198552 0.188016 -0.00000 -1.40981118e+00 2.11718205e+00 -1.50536084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5834 5.3813 -3.8262 7.5126 -138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069 -15.3416 13.4683 1.8733 3.2197 12.7028 -2.1069 -62.7630 26.7023 -11.1043 -5.7690 52.9877 8.5248 28.7324 4.3933 -15.5915 -9.7426 -3412.9707 -2190.1396 -1158.1995 102.4283 55.7202 36.7585 1.6974 64.7709 -12.8463 -909.4020 -698.8884 -548.4937 -31.1456 -33.5008 1.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3552331 1.22E-9 5.149E-6 -8.5504181,9.2609768,-0.7105587,3.5183265,10.4735126,-3.430325 C01 [X(C10H19Cl1N1O5P1)] -1.6477788 1.8572024 -1.6036717 -0.000005172 0.000005271 -0.000000793 -0.000003738 -0.000005231 0.000021445 -0.000003963 0.000002370 0.000003695 -0.000000215 0.000001186 -0.000002884 0.000017128 0.000005061 0.000008791 -0.000001242 -0.000007113 0.000000944 -0.000000819 -0.000002904 0.000006661 -0.000011246 -0.000000482 0.000000264 0.000003633 -0.000001686 -0.000006131 0.000006456 -0.000002201 -0.000004559 0.000004295 0.000007622 -0.000006179 -0.000000092 0.000001841 -0.000003001 0.000002159 0.000000373 -0.000006806 -0.000000186 0.000000621 -0.000002992 -0.000003234 0.000000014 0.000006547 0.000000288 -0.000001095 0.000004827 -0.000003573 -0.000008187 -0.000004939 -0.000005165 0.000005431 -0.000003955 0.000003327 0.000003858 -0.000009767 -0.000004847 0.000003711 -0.000007099 0.000004658 -0.000001084 -0.000005386 0.000001403 -0.000000786 -0.000000162 0.000001935 -0.000002342 -0.000005301 0.000000259 0.000001376 -0.000007814 0.000000384 0.000001233 -0.000003399 0.000002363 0.000001336 -0.000009016 0.000004218 -0.000001401 -0.000005693 0.000000888 0.000001606 -0.000004812 0.000000717 -0.000003244 0.000007789 -0.000002673 -0.000000552 0.000008447 -0.000002359 0.000000621 0.000007509 0.000003151 -0.000002732 0.000000644 0.000003090 -0.000004717 0.000001473 0.000006416 -0.000004993 0.000002681 -0.000005057 0.000002437 0.000008737 -0.000007623 0.000002974 0.000006895 -0.000005564 0.000001808 0.000003341 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.3269,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5271,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4816,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; Gaussian 16 GINC-GALAPAGAR ALCAMI Optimization Phosphamidon_E CONF65 octanol EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.327,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5272,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4815,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; Optimization Phosphamidon_E CONF65 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7588 1.6286 1.582 1.5934 1.4814 1.4022 1.2376 1.4577 1.4584 1.4737 1.4727 1.3452 1.5266 1.0915 1.0899 1.5269 1.0926 1.0866 1.5116 1.0928 1.094 1.0921 1.0933 1.094 1.0932 1.3353 1.4873 1.0947 1.0937 1.088 1.0894 1.0902 1.088 1.0907 1.0895 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 100.5783 105.0981 114.7978 104.6066 114.0189 116.0431 124.6931 123.0863 122.0955 116.7275 118.3115 124.9249 112.1868 107.2911 108.3158 110.6892 110.5739 107.608 112.5466 106.7704 109.5802 110.581 110.4427 106.692 123.5897 117.9595 118.4295 111.1045 109.8141 110.7001 108.089 108.6044 108.4472 111.4292 109.8348 110.7077 108.1183 108.3487 108.3067 112.8931 121.1218 125.6722 115.9754 114.3598 129.4613 109.0101 109.9314 112.0387 107.5111 109.1562 109.0838 109.7127 109.94 105.5212 110.9637 110.3705 110.1934 109.6531 110.5171 105.4393 110.8233 110.4601 109.8179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 172.5679 -79.0051 49.7195 59.7605 -49.0534 -176.8494 102.1144 -152.4116 -25.8622 104.0971 -80.5894 65.068 -57.2266 -176.0333 64.0096 -58.4489 -177.0625 -92.7952 28.9783 144.8766 89.2822 -148.9443 -33.046 -84.6745 36.8352 152.023 93.0948 -145.3955 -30.2077 0.5943 178.875 -177.1426 1.1382 61.2336 -179.2402 -59.5242 -58.5773 60.949 -179.3351 -177.7301 -58.2038 61.5121 57.4965 177.2794 -63.1608 -61.8184 57.9646 177.5243 -179.6836 -59.9006 59.6591 67.2581 -106.34 -111.1205 75.2815 176.3352 1.8674 -10.5563 174.9759 -53.8192 63.791 -174.7433 120.7216 -121.6681 -0.2024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00154 0.00200 0.00229 0.00259 0.00271 0.00322 0.00429 0.00648 0.00775 0.00806 0.01292 0.01734 0.02312 0.02978 0.04253 0.04360 0.04365 0.04402 0.04442 0.04477 0.04763 0.05021 0.05088 0.05354 0.05637 0.05713 0.06506 0.08109 0.08282 0.08322 0.08335 0.08372 0.08408 0.11122 0.11334 0.12124 0.12191 0.12210 0.12222 0.12254 0.12356 0.12383 0.13313 0.13518 0.13626 0.14053 0.14203 0.14517 0.15021 0.15369 0.15711 0.16012 0.16293 0.18129 0.18651 0.18844 0.18948 0.19037 0.19376 0.19561 0.21116 0.22541 0.22769 0.23304 0.24542 0.25724 0.27191 0.28243 0.28873 0.29758 0.31334 0.31566 0.32262 0.32773 0.32923 0.33217 0.33278 0.33315 0.33344 0.33516 0.33652 0.33774 0.33898 0.34166 0.34182 0.34212 0.34235 0.34358 0.34527 0.34599 0.35222 0.35296 0.35550 0.35725 0.35891 0.38485 0.41355 0.42397 0.46360 0.56053 0.61288 0.61431 0.73675 0.93518 Angle between quadratic step and forces= 73.12 degrees. 1 2 0.00064659 0.00000043 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32374 3.07770 2.98961 3.01102 2.79950 2.64972 2.33876 2.75466 2.75607 2.78490 2.78303 2.54198 2.88479 2.06264 2.05956 2.88541 2.06464 2.05339 2.85652 2.06503 2.06745 2.06381 2.06607 2.06736 2.06592 2.52337 2.81062 2.06873 2.06670 2.05610 2.05867 2.06022 2.05608 2.06111 2.05892 2.05496 1.75542 1.83431 2.00360 1.82573 1.99000 2.02533 2.17631 2.14826 2.13097 2.03728 2.06493 2.18035 1.95803 1.87258 1.89047 1.93189 1.92988 1.87811 1.96431 1.86349 1.91254 1.93000 1.92759 1.86213 2.15705 2.05878 2.06698 1.93914 1.91662 1.93208 1.88651 1.89550 1.89276 1.94481 1.91698 1.93221 1.88702 1.89104 1.89031 1.97036 2.11397 2.19339 2.02415 1.99596 2.25953 1.90259 1.91866 1.95544 1.87642 1.90513 1.90387 1.91485 1.91882 1.84169 1.93668 1.92633 1.92324 1.91381 1.92889 1.84026 1.93423 1.92789 1.91668 3.01188 -1.37890 0.86777 1.04302 -0.85614 -3.08660 1.78223 -2.66008 -0.45138 1.81684 -1.40655 1.13565 -0.99879 -3.07236 1.11718 -1.02013 -3.09032 -1.61958 0.50577 2.52857 1.55827 -2.59957 -0.57676 -1.47785 0.64290 2.65330 1.62481 -2.53763 -0.52722 0.01037 3.12196 -3.09172 0.01986 1.06873 -3.12833 -1.03889 -1.02237 1.06376 -3.12999 -3.10197 -1.01585 1.07359 1.00350 3.09411 -1.10236 -1.07893 1.01167 3.09838 -3.13607 -1.04546 1.04125 1.17388 -1.85598 -1.93942 1.31391 3.07763 0.03259 -0.18424 3.05391 -0.93932 1.11336 -3.04985 2.10699 -2.12351 -0.00353 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00006 -0.00012 0.00004 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00010 -0.00015 -0.00010 -0.00133 -0.00131 -0.00129 0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00118 0.00120 0.00115 -0.00006 -0.00010 -0.00007 0.00001 -0.00005 -0.00005 -0.00041 -0.00046 -0.00046 0.00018 0.00020 0.00023 0.00063 0.00065 0.00068 0.00017 0.00009 -0.00029 -0.00036 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00004 0.00003 0.00000 0.00004 0.00014 0.00013 0.00014 0.00011 0.00010 0.00011 0.00008 0.00008 0.00008 0.00042 0.00038 0.00049 0.00046 -0.00015 -0.00008 -0.00012 -0.00005 -0.00053 -0.00051 -0.00053 -0.00060 -0.00058 -0.00060 -0.00002 -0.00000 0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00006 -0.00012 0.00004 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00010 -0.00015 -0.00010 -0.00133 -0.00131 -0.00129 0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00118 0.00120 0.00115 -0.00006 -0.00010 -0.00007 0.00001 -0.00005 -0.00005 -0.00041 -0.00046 -0.00046 0.00018 0.00020 0.00023 0.00063 0.00065 0.00068 0.00017 0.00009 -0.00029 -0.00036 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00004 0.00003 0.00000 0.00004 0.00014 0.00013 0.00014 0.00011 0.00010 0.00011 0.00008 0.00008 0.00008 0.00042 0.00038 0.00049 0.00046 -0.00015 -0.00008 -0.00012 -0.00005 -0.00053 -0.00051 -0.00053 -0.00060 -0.00058 -0.00060 3.32373 3.07769 2.98965 3.01098 2.79950 2.64972 2.33876 2.75468 2.75603 2.78488 2.78302 2.54197 2.88479 2.06264 2.05957 2.88542 2.06465 2.05339 2.85652 2.06503 2.06745 2.06381 2.06607 2.06736 2.06592 2.52335 2.81061 2.06873 2.06670 2.05610 2.05867 2.06023 2.05608 2.06111 2.05892 2.05496 1.75540 1.83430 2.00365 1.82569 1.98999 2.02534 2.17636 2.14815 2.13101 2.03731 2.06492 2.18034 1.95802 1.87259 1.89047 1.93185 1.92993 1.87811 1.96429 1.86352 1.91251 1.93002 1.92757 1.86215 2.15706 2.05877 2.06698 1.93909 1.91662 1.93211 1.88651 1.89551 1.89277 1.94481 1.91698 1.93220 1.88702 1.89104 1.89031 1.97036 2.11402 2.19335 2.02412 1.99598 2.25954 1.90261 1.91865 1.95542 1.87644 1.90513 1.90387 1.91479 1.91885 1.84171 1.93668 1.92632 1.92326 1.91382 1.92889 1.84027 1.93425 1.92788 1.91665 3.01177 -1.37905 0.86767 1.04169 -0.85745 -3.08789 1.78229 -2.66007 -0.45140 1.81688 -1.40657 1.13683 -0.99760 -3.07122 1.11711 -1.02022 -3.09039 -1.61957 0.50572 2.52853 1.55786 -2.60003 -0.57722 -1.47767 0.64310 2.65354 1.62544 -2.53698 -0.52654 0.01054 3.12205 -3.09201 0.01950 1.06872 -3.12836 -1.03889 -1.02234 1.06376 -3.12995 -3.10195 -1.01585 1.07363 1.00364 3.09424 -1.10222 -1.07883 1.01178 3.09849 -3.13599 -1.04539 1.04133 1.17429 -1.85560 -1.93893 1.31437 3.07748 0.03251 -0.18436 3.05386 -0.93985 1.11286 -3.05037 2.10639 -2.12409 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.003259 0.000647 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.721559e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1881.1146311356 37 37 37 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 -0.0475478544 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.150844 0.000000 3.976851 1.628647 0.000000 3.187090 4.169187 3.661646 0.000000 6.377129 1.582035 2.470089 5.197323 0.000000 5.186926 1.593361 2.557959 3.272878 2.512569 0.000000 5.618001 1.481433 2.621263 5.129654 2.570099 2.608858 0.000000 3.667451 4.207548 3.172549 2.276669 4.680854 3.846450 5.492180 0.000000 4.888042 5.077440 4.367005 2.741794 5.336938 4.361767 6.452410 1.473706 0.000000 4.056126 4.543988 3.210617 3.641657 4.746714 4.657274 5.797278 1.472718 2.508572 0.000000 2.728926 3.764077 2.840355 1.237620 4.669974 3.300994 4.835661 1.345159 2.421074 2.499330 0.000000 5.954674 4.707713 4.441139 3.400013 4.657564 3.843447 6.144084 2.490244 1.526566 3.356701 3.253414 0.000000 4.145486 5.946237 4.488706 4.436860 6.228146 6.064991 7.096173 2.494947 3.283340 1.526895 3.372267 4.468627 0.000000 1.758848 3.536763 2.321474 2.360274 4.663477 3.627707 4.274197 2.455702 3.812778 2.910593 1.511607 4.590923 3.617128 0.000000 2.702666 2.686666 1.402169 3.358418 3.832268 3.330884 3.228570 3.242365 4.622720 3.354186 2.534194 5.090982 4.274408 1.335311 0.000000 3.209909 3.419748 2.428692 4.696862 4.546050 4.401934 3.356872 4.668080 6.084107 4.557200 3.954050 6.556957 5.264206 2.553355 1.487314 0.000000 6.703232 2.673125 3.041461 5.164940 1.457706 3.021096 3.938044 4.209132 4.568077 4.205567 4.587033 3.697966 5.700889 4.947550 4.411903 5.391747 0.000000 5.160560 2.671203 3.551422 3.210897 3.857553 1.458448 3.074259 4.571350 5.031164 5.606153 3.679820 4.682902 6.867531 3.948369 3.853880 4.774607 4.470974 0.000000 5.421448 5.924665 5.065450 3.708536 6.031096 5.355977 7.323723 2.078316 1.091503 2.543984 3.246186 2.167753 2.928402 4.491298 5.303341 6.706048 5.118032 6.102337 0.000000 4.813647 5.591615 4.964342 2.406775 6.058427 4.666001 6.872560 2.090242 1.089873 3.342190 2.538056 2.165080 3.882128 4.014677 5.015346 6.465205 5.418077 5.028972 1.760375 0.000000 5.125272 4.750897 3.626708 4.308224 4.595382 4.856027 6.105678 2.071503 2.574678 1.092562 3.279281 3.037205 2.167481 3.853090 4.118258 5.315631 3.759732 5.974786 2.418260 3.598845 0.000000 3.810060 3.933307 2.439026 3.889380 4.195135 4.387128 5.056120 2.102902 3.377731 1.086607 2.666315 4.016974 2.161272 2.534346 2.586858 3.636713 3.927460 5.382444 3.584913 4.169622 1.748253 0.000000 6.335368 4.537173 4.247447 4.131471 4.159766 3.983674 6.014823 2.774123 2.173904 3.174785 3.713387 1.092765 4.398578 4.836535 5.107307 6.501880 2.983212 5.084652 2.512496 3.076239 2.554243 3.731733 0.000000 6.852473 5.690429 5.525191 4.143769 5.559732 4.699556 7.107403 3.428135 2.158610 4.277409 4.183196 1.094048 5.215549 5.593970 6.162638 7.635506 4.510760 5.414460 2.508715 2.488795 3.873136 5.032931 1.770167 0.000000 5.785582 4.039722 4.075642 2.980386 4.155537 2.936971 5.404234 2.754678 2.168354 3.820528 3.073080 1.092122 5.068068 4.353007 4.758288 6.204001 3.439607 3.679115 3.074814 2.521948 3.675916 4.263719 1.774359 1.773650 0.000000 4.768118 6.656195 5.311423 4.637568 6.891750 6.558401 7.886870 2.757420 3.049801 2.178664 3.764063 4.334347 1.093318 4.334133 5.148434 6.239485 6.205613 7.309654 2.407144 3.534985 2.537072 3.076020 4.379889 4.884365 5.082081 0.000000 4.880119 6.426645 4.922367 5.451309 6.543584 6.754747 7.532089 3.430849 4.202136 2.159127 4.324475 5.229458 1.094000 4.365120 4.786988 5.582123 5.996237 7.668188 3.740132 4.899792 2.489347 2.496463 4.966022 5.966243 5.874418 1.770904 0.000000 3.310626 6.079088 4.559584 4.262548 6.609622 6.209275 7.081473 2.789455 3.772141 2.169581 3.248672 5.080426 1.093239 3.207694 4.006272 4.858792 6.291737 6.828224 3.602194 4.141398 3.075801 2.507645 5.160108 5.863154 5.529556 1.772865 1.772949 0.000000 3.960124 3.741765 2.647496 5.459388 4.536763 4.955858 3.727021 5.005560 6.436835 4.574868 4.555342 6.870157 5.235264 3.236396 2.114534 1.094726 5.331297 5.559609 6.937875 6.962951 5.219498 3.537890 6.648641 7.962976 6.627818 6.283331 5.340057 4.939432 0.000000 3.952614 3.181385 2.734016 5.080738 4.412788 4.231790 2.668683 5.351674 6.686643 5.393946 4.529288 6.979014 6.243312 3.251221 2.125366 1.093652 5.493114 4.454961 7.411574 7.030606 6.072503 4.486268 6.935754 8.043430 6.475478 7.187932 6.594331 5.880275 1.764931 0.000000 2.737356 4.404761 3.366707 4.925227 5.600391 5.205059 4.294777 5.061231 6.494604 4.980250 4.250834 7.161768 5.416128 2.744343 2.147180 1.088040 6.386686 5.378003 7.074102 6.755226 5.867314 4.150963 7.207032 8.215696 6.847027 6.368646 5.752426 4.805996 1.778755 1.777078 0.000000 6.889346 2.981998 3.549097 4.861172 2.093561 2.734701 4.288513 4.168081 4.227754 4.489129 4.515143 3.098078 5.992255 5.151470 4.825797 5.955404 1.089400 4.087165 4.870923 4.968813 4.042046 4.421472 2.540378 3.780171 2.693108 6.346347 6.434261 6.584048 6.061204 6.019821 6.899092 0.000000 6.076293 2.930808 2.676472 4.781823 2.097012 3.335589 4.292410 3.432008 3.916018 3.197519 4.006573 3.326359 4.661076 4.361881 3.940850 4.998878 1.090223 4.769066 4.342617 4.862705 2.713762 2.948509 2.540033 4.238155 3.320417 5.192234 4.913959 5.301561 4.875300 5.313156 5.924988 1.795894 0.000000 7.691001 3.528975 3.937543 6.241836 2.039005 4.012074 4.603466 5.152475 5.436334 4.967537 5.632030 4.485240 6.398089 5.945705 5.326418 6.170869 1.088031 5.439166 5.860480 6.340295 4.369866 4.674391 3.627276 5.174250 4.335268 6.893295 6.550006 7.071295 5.965551 6.242073 7.198054 1.787676 1.786428 0.000000 5.986520 2.966624 4.161950 4.284521 4.071933 2.094438 2.912851 5.606592 6.078010 6.556090 4.724496 5.613002 7.852605 4.826019 4.524430 5.202386 4.898918 1.090691 7.142328 6.100549 6.883926 6.236455 5.931923 6.306201 4.578044 8.342845 8.603039 7.808322 5.961027 4.664545 5.839410 4.549596 5.372034 5.751835 0.000000 4.258782 2.939621 3.410861 2.790823 4.366752 2.104285 3.191846 4.391420 5.056633 5.419124 3.269919 5.036196 6.529602 3.282848 3.304919 4.138880 5.038794 1.089532 6.107052 4.968982 5.974596 5.146949 5.494704 5.835513 4.143238 7.021015 7.354825 6.325941 5.052933 3.869975 4.576882 4.799890 5.143456 6.056141 1.794874 0.000000 5.567554 3.532496 4.297479 3.073617 4.504065 2.038143 4.117673 4.611484 4.760969 5.822748 3.810208 4.327428 7.043635 4.432159 4.600717 5.669520 4.833241 1.087440 5.849267 4.602333 6.132215 5.797527 4.903943 4.883619 3.276663 7.329327 7.922748 7.052376 6.461380 5.453789 6.211435 4.228329 5.122629 5.800734 1.789224 1.781285 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2928,-2.4709,.5528;2.271,-.2177,-.2382;.8299,-.5109,-.938;-1.2045,.1303,2.0382;2.8094,.9498,-1.1602;1.9237,.4911,1.146;3.1738,-1.3897,-.1603;-1.7098,1.1146,.0484;-1.9721,2.404,.7121;-1.9296,1.0618,-1.4068;-1.333,.0708,.8087;-.7159,3.2651,.8157;-3.3867,.7844,-1.7691;-1.0882,-1.2596,.1342;-.0191,-1.5748,-.6012;.3553,-2.8766,-1.2154;2.1126,2.2196,-1.3246;1.9642,-.226,2.4153;-2.7436,2.9155,.1337;-2.3813,2.2027,1.702;-1.6107,2.0263,-1.809;-1.2795,.3101,-1.8463;-.321,3.5057,-.1744;-.9512,4.2044,1.325;.0603,2.7487,1.3845;-4.0551,1.5353,-1.3392;-3.5089,.8026,-2.8561;-3.695,-.1994,-1.4054;.4406,-2.7481,-2.2992;1.3328,-3.1966,-.844;-.3771,-3.6531,-1.0046;2.0979,2.7561,-.3766;1.1003,2.0437,-1.6891;2.6872,2.7733,-2.0642;2.9854,-.5484,2.6221;1.2857,-1.0782,2.3943;1.633,.4906,3.1633; 0.4161527 0.3112777 0.2465301 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= 526 RedAO= T EigKep= 2.09D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35523310060 -1625.35523310 1 1.620395461464e+03 -7.594129665008e+03 2.467307643606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. 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= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.31D+02 3.83D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 2.74D+01 1.30D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 1.98D-01 3.82D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 8.36D-04 2.93D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 2.01D-06 1.28D-04. 86 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 4.16D-09 4.24D-06. 29 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 5.87D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 8.05D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 673 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.319 -3.342 240.592 -9.610 -3.365 223.462 244.435 -3.261 247.664 -14.889 -8.013 247.592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22563.500S Sun Sep 8 20:08:01 2024 -101.56706 -77.21465 -19.17961 -19.17056 -19.16535 -19.10675 -19.10108 -14.35508 -10.29158 -10.26673 -10.24481 -10.22942 -10.22476 -10.20744 -10.20230 -10.17479 -10.16009 -10.15741 -9.48146 -7.24623 -7.23618 -7.23592 -6.69437 -4.85691 -4.85644 -4.85503 -1.12289 -1.06739 -1.05225 -1.05059 -0.99169 -0.94749 -0.88859 -0.79469 -0.77287 -0.75531 -0.73547 -0.71726 -0.71068 -0.65698 -0.64367 -0.62962 -0.58064 -0.55335 -0.53606 -0.53128 -0.50515 -0.49688 -0.48946 -0.48072 -0.47116 -0.46485 -0.45245 -0.45107 -0.44727 -0.44049 -0.43320 -0.42859 -0.41817 -0.40854 -0.40135 -0.39542 -0.38557 -0.38134 -0.37705 -0.37061 -0.36871 -0.36227 -0.35767 -0.35372 -0.34762 -0.34615 -0.33083 -0.32828 -0.32352 -0.31069 -0.28096 -0.25739 -0.25383 -0.03287 -0.01024 -0.00176 0.00844 0.01167 0.01902 0.02446 0.03159 0.03428 0.03961 0.04180 0.04595 0.04698 0.05660 0.05877 0.06184 0.06715 0.06977 0.07151 0.07357 0.08267 0.08633 0.09130 0.09461 0.09701 0.09902 0.10212 0.10438 0.10827 0.11053 0.11418 0.11563 0.11718 0.12203 0.12618 0.13130 0.13406 0.13639 0.14166 0.14287 0.15245 0.15617 0.15816 0.16130 0.16356 0.16817 0.17435 0.17630 0.17874 0.18223 0.18391 0.18871 0.19082 0.19462 0.19595 0.19966 0.20076 0.20850 0.21133 0.21498 0.21917 0.22525 0.22581 0.22847 0.23050 0.23377 0.24090 0.24666 0.25231 0.25545 0.25780 0.26656 0.26941 0.27102 0.27379 0.27911 0.27982 0.28483 0.28566 0.28784 0.29477 0.30078 0.30384 0.31352 0.31723 0.32036 0.32652 0.33077 0.33249 0.33388 0.33765 0.34475 0.34787 0.35200 0.35714 0.35991 0.37018 0.37558 0.37678 0.38552 0.39070 0.40075 0.40968 0.41146 0.41729 0.42500 0.42880 0.43331 0.44577 0.45159 0.45955 0.46283 0.46984 0.48018 0.48146 0.49191 0.49315 0.50360 0.50915 0.51439 0.51919 0.52566 0.54018 0.54389 0.56035 0.56416 0.56762 0.57720 0.58362 0.58893 0.59472 0.60410 0.61080 0.61626 0.62298 0.63251 0.63579 0.64324 0.64678 0.65967 0.66432 0.66644 0.67404 0.67749 0.68529 0.69155 0.69949 0.70925 0.71518 0.71805 0.72872 0.73271 0.73680 0.74443 0.74720 0.75332 0.75966 0.76260 0.77189 0.78203 0.79111 0.79548 0.80980 0.81983 0.82862 0.84292 0.86018 0.87950 0.88327 0.88695 0.90760 0.92471 0.92607 0.93435 0.94111 0.94979 0.95995 0.96818 0.98639 0.99485 1.00665 1.01172 1.02639 1.05180 1.05851 1.06295 1.07681 1.08766 1.10682 1.11468 1.12225 1.13475 1.13735 1.15199 1.17058 1.18146 1.18944 1.19841 1.20233 1.21763 1.23251 1.23647 1.24542 1.24682 1.26721 1.27532 1.28374 1.29273 1.30589 1.32726 1.33155 1.34039 1.36124 1.37039 1.38601 1.39469 1.40443 1.42102 1.43334 1.45761 1.46895 1.47025 1.47917 1.49087 1.49578 1.49874 1.51039 1.53034 1.53879 1.54527 1.55249 1.55895 1.56478 1.57129 1.57981 1.58485 1.59273 1.59995 1.60848 1.61122 1.61518 1.62205 1.62923 1.64052 1.65710 1.66234 1.66359 1.67852 1.69269 1.69826 1.70444 1.70634 1.72276 1.73311 1.74014 1.74799 1.75681 1.77152 1.77848 1.78385 1.79450 1.80534 1.81676 1.82379 1.83103 1.84137 1.85382 1.86303 1.86860 1.87338 1.89896 1.92269 1.93248 1.93872 1.94832 1.96339 1.98219 1.98627 2.02538 2.02688 2.05082 2.06612 2.09455 2.10874 2.11684 2.14680 2.15633 2.16752 2.18479 2.19583 2.20427 2.21309 2.21947 2.23485 2.25119 2.27206 2.28666 2.30790 2.31962 2.35102 2.36366 2.37152 2.38530 2.41028 2.44308 2.44851 2.46378 2.46413 2.47703 2.49777 2.50705 2.51398 2.52287 2.52588 2.53199 2.53819 2.54593 2.55382 2.55484 2.56963 2.57482 2.58705 2.59091 2.60422 2.61063 2.62961 2.63823 2.65488 2.66188 2.67130 2.68225 2.69766 2.70015 2.70935 2.71424 2.73730 2.74692 2.77968 2.78161 2.78911 2.80083 2.80519 2.82157 2.84774 2.86681 2.87805 2.88574 2.89360 2.90339 2.91357 2.92437 2.92752 2.93585 2.94406 2.96117 2.96593 2.97240 2.98401 3.02287 3.02530 3.03664 3.06435 3.08064 3.08726 3.09457 3.11334 3.11797 3.13756 3.15948 3.22579 3.22803 3.27170 3.31478 3.32630 3.36062 3.42386 3.44082 3.45000 3.51773 3.52382 3.60154 3.63301 3.69365 3.78502 3.79432 3.80231 3.80513 3.81182 3.82602 3.82686 3.82808 3.83054 3.83580 3.85749 3.88097 3.90420 3.98406 4.02136 4.04934 4.05590 4.18872 4.24793 4.26030 4.28196 4.86892 4.96220 5.00969 5.02552 5.05809 5.08034 5.08703 5.12775 5.16433 5.19832 5.22763 5.26654 5.30502 5.45798 5.48947 5.62659 5.80781 7.34812 9.80639 13.97843 14.02442 14.14708 23.59727 23.85328 23.89998 23.91037 23.92705 23.93771 23.97180 23.99196 24.01364 24.19460 25.94513 26.20019 26.69904 35.56180 49.89970 49.90660 49.93994 49.95733 50.03933 163.45608 215.80529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.542856 0.381756 -0.153888 -0.333230 -0.214914 -0.245279 -0.218005 0.281145 -0.196054 -0.118379 -1.003209 -0.432041 -0.626634 1.247964 -0.830057 -0.844771 -0.370116 -0.305437 0.175780 0.182472 0.182472 0.187958 0.145864 0.160256 0.166997 0.160967 0.162403 0.161836 0.198119 0.199686 0.183903 0.204820 0.197872 0.189135 0.191183 0.198552 0.188016 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O O N C C C C C C C C C C 0.542856 0.381756 -0.153888 -0.333230 -0.214914 -0.245279 -0.218005 0.281145 0.162198 0.252051 -1.003209 0.041077 -0.141428 1.247964 -0.830057 -0.263063 0.221711 0.272314 -0.00000 -1.40981111e+00 2.11718211e+00 -1.50536087e+00 2.32318994e+02 -3.34219499e+00 2.40591631e+02 -9.61003628e+00 -3.36507169e+00 2.23462407e+02 0.0014 0.0015 0.0017 3.7379 12.0887 14.4137 25.5866 45.7114 51.3400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3930 45.6834 51.3016 61.0578 73.2018 80.0602 88.2420 93.0004 105.2923 108.3348 120.2852 132.1619 141.9128 151.6801 162.3464 169.6608 196.2238 219.2775 228.1013 234.2510 260.4113 286.4165 300.9501 329.4823 350.9437 367.5984 396.8742 422.8227 441.8558 454.0287 487.0818 509.4812 527.5817 555.7070 626.2516 682.7786 706.2509 743.4813 785.9188 794.7387 798.0588 820.9193 836.6525 951.9536 975.0887 987.5284 1025.6527 1033.5714 1046.8358 1058.5247 1073.3841 1089.5318 1099.2574 1115.8677 1168.6131 1174.3850 1176.2772 1193.6171 1195.7902 1215.2036 1235.7903 1243.5694 1308.2632 1341.3887 1381.0517 1394.6380 1407.8136 1410.2593 1412.2984 1458.3903 1465.8649 1471.0926 1473.2031 1476.0344 1476.7594 1478.2336 1479.5144 1481.0894 1483.2716 1483.8386 1486.1166 1489.3428 1499.4330 1517.5065 1634.5321 1714.6787 3027.2623 3030.8053 3035.2424 3056.9795 3058.5104 3061.5967 3068.4703 3089.2814 3092.7705 3094.5076 3099.1452 3103.6498 3123.3225 3145.1848 3148.8302 3151.1249 3154.2595 3161.9870 3167.7926 4.6422 4.4245 4.4776 3.3861 3.1656 3.0490 3.4186 3.4187 3.6752 1.5005 1.2071 1.5429 2.9471 1.3784 2.2070 4.7326 3.9018 4.9609 5.8496 1.1935 1.2048 4.5567 7.2728 2.9181 4.7604 3.1821 6.7491 7.5208 4.2047 3.6744 8.1024 5.3848 3.7976 5.5204 3.9812 5.2216 8.5062 8.7434 2.7599 2.2357 1.1774 8.2479 2.1909 2.2204 2.9528 5.9720 11.1720 2.3828 8.3714 1.5673 2.1094 2.0418 1.8185 1.7737 1.2446 1.4517 1.9541 1.3988 1.3294 3.5965 2.8315 11.0161 1.4353 1.2790 1.2547 1.2684 1.2728 1.2548 1.2617 1.0494 1.1437 1.4051 1.1334 1.0876 1.0894 1.0518 1.0731 1.0409 1.0504 1.0494 1.0811 1.1946 1.0989 1.3164 7.3747 9.3632 1.0350 1.0350 1.0398 1.0283 1.0291 1.0708 1.0664 1.1001 1.1024 1.1015 1.1004 1.1005 1.1057 1.1090 1.1097 1.0991 1.0934 1.1084 1.1079 0.0018 0.0054 0.0069 0.0074 0.0100 0.0115 0.0157 0.0174 0.0240 0.0104 0.0103 0.0159 0.0350 0.0187 0.0343 0.0803 0.0885 0.1405 0.1793 0.0386 0.0481 0.2202 0.3881 0.1866 0.3454 0.2533 0.6263 0.7922 0.4837 0.4463 1.1326 0.8235 0.6228 1.0044 0.9200 1.4342 2.4998 2.8475 1.0044 0.8320 0.4418 3.2749 0.9036 1.1855 1.6541 3.4314 6.9244 1.4997 5.4051 1.0347 1.4319 1.4281 1.2947 1.3012 1.0014 1.1797 1.5930 1.1742 1.1200 3.1291 2.5478 10.0373 1.4474 1.3559 1.4100 1.4536 1.4863 1.4703 1.4827 1.3151 1.4479 1.7916 1.4493 1.3960 1.3997 1.3541 1.3840 1.3452 1.3615 1.3614 1.4068 1.5612 1.4557 1.7860 11.6086 16.2195 5.5883 5.6018 5.6440 5.6618 5.6720 5.9134 5.9156 6.1859 6.2125 6.2147 6.2268 6.2456 6.3552 6.4635 6.4827 6.4303 6.4096 6.5290 6.5505 4.7736 0.2277 1.8018 2.4639 1.6422 0.5252 13.9298 2.0968 5.7743 6.1610 1.7810 7.5960 3.4084 0.6534 8.6249 0.3157 3.8115 5.3410 7.5844 1.4626 0.9826 3.8391 9.0443 3.4152 9.1151 6.7789 2.4928 78.7972 25.0663 55.5467 64.4045 78.1078 10.3745 19.3471 11.4632 8.0639 39.9610 17.4475 170.4330 125.7145 26.6059 225.7472 51.3042 18.4470 112.2756 425.0572 675.6168 66.2002 150.9447 9.3193 45.6212 11.2435 22.0799 30.4140 0.9879 31.7473 75.0140 11.0628 29.4221 126.4986 44.2860 441.5223 107.2493 32.2287 16.5017 30.4974 6.2807 22.1209 17.9711 10.3927 58.0881 121.0578 9.9304 10.6391 2.5184 15.9851 28.2110 12.5726 2.3892 16.7197 13.3121 32.7236 39.2121 40.3037 880.3494 78.4456 25.6140 26.9044 6.9571 40.4292 29.6903 29.4395 21.0875 4.5405 14.8028 54.4124 49.0783 24.7888 36.7784 17.9469 15.0197 5.0114 22.3678 12.0870 11.0797 -0.01 -0.05 -0.06 -0.04 0.02 0.02 -0.01 -0.01 -0.03 -0.01 -0.10 0.02 0.03 -0.07 -0.05 -0.11 0.14 -0.06 -0.06 0.01 0.17 0.03 -0.03 0.04 0.09 -0.03 0.08 0.01 0.02 0.05 0.00 -0.06 0.01 0.12 -0.08 0.07 -0.00 0.07 0.06 -0.01 -0.04 -0.03 -0.01 -0.02 -0.04 -0.01 -0.00 -0.08 0.08 -0.05 -0.15 -0.04 0.29 0.03 0.09 0.01 0.10 0.10 -0.04 0.08 0.03 0.02 0.07 -0.02 0.01 0.02 0.11 -0.09 0.07 0.16 -0.07 0.08 0.11 -0.11 0.06 0.03 0.08 0.09 -0.02 0.10 0.06 -0.02 0.07 0.04 -0.06 0.02 -0.08 0.01 0.01 -0.12 0.01 -0.02 -0.06 0.09 0.02 -0.19 0.08 -0.03 -0.16 0.12 -0.13 -0.19 -0.01 0.40 0.06 0.03 0.23 0.13 -0.10 0.35 -0.06 0.03 -0.00 0.09 -0.04 0.01 -0.03 -0.00 -0.08 -0.08 -0.06 -0.03 0.02 -0.09 0.04 -0.02 -0.14 -0.03 -0.04 0.03 0.06 -0.01 0.10 0.02 0.00 0.04 0.00 0.02 0.20 0.07 -0.02 0.02 -0.00 0.01 0.01 0.03 0.13 0.24 0.03 -0.13 0.01 -0.01 0.01 -0.01 -0.04 -0.01 -0.05 -0.07 0.01 -0.17 0.00 -0.01 -0.07 -0.01 -0.03 0.07 0.00 -0.02 -0.02 -0.04 -0.01 0.20 0.09 0.04 0.26 0.11 -0.00 0.06 0.09 0.17 -0.05 -0.00 0.16 -0.01 0.03 0.15 0.18 -0.01 -0.14 0.31 0.08 -0.13 0.25 0.01 -0.19 -0.15 -0.12 0.00 -0.01 -0.03 -0.06 -0.01 -0.07 0.12 -0.10 0.04 -0.03 -0.20 -0.06 0.10 -0.27 -0.00 -0.09 -0.03 0.09 -0.03 0.02 -0.08 -0.02 -0.14 -0.04 -0.04 -0.10 0.01 -0.09 0.06 0.02 -0.00 0.01 -0.01 0.13 -0.04 -0.03 0.01 -0.04 0.00 -0.08 0.20 0.07 0.01 0.08 0.03 -0.05 -0.04 -0.01 0.02 -0.03 -0.02 0.03 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.00 -0.06 0.10 0.02 0.13 -0.07 -0.04 -0.02 0.01 0.02 -0.03 0.10 0.09 -0.04 0.17 -0.15 -0.07 -0.14 0.01 0.02 -0.01 0.01 0.01 0.01 -0.07 -0.03 0.01 0.12 -0.01 0.03 -0.01 -0.04 0.04 0.03 -0.03 0.12 0.01 -0.07 0.13 -0.03 -0.10 0.10 0.06 0.18 -0.10 0.09 0.14 -0.07 -0.07 0.15 -0.08 0.20 -0.07 0.17 0.05 -0.02 0.28 0.07 -0.04 0.12 -0.08 0.03 -0.20 -0.18 -0.18 -0.00 -0.28 -0.11 -0.27 -0.05 -0.19 0.01 -0.15 0.15 -0.06 0.13 0.05 -0.00 0.05 -0.04 0.08 -0.01 0.01 -0.04 -0.04 0.05 0.01 -0.10 0.03 -0.01 0.03 -0.02 -0.06 0.07 0.05 -0.04 -0.06 -0.04 -0.06 -0.03 -0.00 -0.04 -0.02 0.00 -0.05 -0.01 -0.02 -0.04 -0.06 0.01 -0.01 0.04 -0.12 0.17 -0.01 0.02 -0.06 -0.01 -0.00 0.02 -0.01 0.02 0.02 0.03 0.02 0.05 0.18 0.08 0.06 -0.11 0.01 -0.06 0.11 0.08 -0.15 -0.20 0.02 -0.11 0.03 -0.03 -0.05 -0.02 -0.04 -0.02 0.20 -0.12 0.23 0.05 -0.11 0.17 -0.09 -0.21 0.26 0.00 0.04 -0.08 0.01 0.00 -0.06 -0.03 0.03 -0.05 0.12 0.02 0.06 -0.00 0.01 0.13 0.00 0.03 -0.01 0.25 -0.01 0.11 0.16 0.23 0.05 0.25 0.07 0.11 -0.17 -0.16 -0.02 -0.25 0.13 -0.11 -0.03 0.05 -0.06 -0.04 0.06 -0.01 0.00 -0.02 -0.01 0.03 -0.06 -0.04 0.11 0.06 -0.05 -0.01 -0.02 -0.01 -0.06 -0.02 -0.03 0.03 0.00 0.03 -0.04 -0.01 -0.04 -0.09 -0.03 -0.03 -0.04 -0.02 -0.04 0.04 0.02 -0.04 -0.08 -0.06 0.18 -0.05 0.03 -0.05 0.01 0.01 -0.01 0.01 -0.04 -0.00 -0.02 -0.06 0.03 0.03 0.01 0.09 0.21 0.10 0.03 -0.00 0.02 -0.11 -0.23 -0.05 -0.09 0.00 -0.04 -0.05 -0.06 -0.06 -0.02 0.05 -0.04 0.24 -0.13 -0.08 0.18 -0.17 -0.10 0.26 -0.02 0.06 -0.08 -0.03 0.00 -0.05 -0.09 0.05 -0.03 -0.07 -0.11 0.02 0.00 -0.04 -0.00 -0.00 -0.06 0.10 0.06 -0.05 0.12 0.01 0.07 0.10 0.02 0.04 0.11 0.30 0.34 -0.03 0.40 -0.06 0.16 0.11 0.08 -0.00 0.04 -0.03 0.02 -0.02 0.02 0.00 0.01 -0.03 -0.04 0.01 -0.00 -0.04 -0.03 0.05 0.04 -0.10 -0.04 0.01 0.03 0.05 0.01 0.01 -0.01 -0.04 0.08 0.00 -0.05 -0.06 -0.03 -0.03 0.00 -0.01 -0.04 0.11 -0.05 -0.07 -0.13 0.24 0.05 0.01 -0.02 -0.02 0.03 -0.03 0.00 0.07 -0.06 0.09 -0.05 0.04 0.04 -0.03 -0.06 -0.00 0.09 0.04 -0.04 0.08 0.03 -0.04 0.12 -0.12 -0.09 -0.23 -0.19 -0.02 0.08 -0.03 -0.07 0.17 -0.06 -0.03 0.12 -0.10 -0.11 0.04 0.40 0.01 -0.16 0.18 0.05 -0.31 0.32 0.13 0.12 -0.12 0.09 0.06 -0.02 0.15 0.08 -0.06 0.11 -0.04 0.04 0.04 -0.05 0.03 0.06 -0.06 0.04 0.03 0.00 0.06 0.01 0.07 -0.14 -0.03 -0.13 -0.11 0.01 -0.08 -0.03 -0.03 -0.03 0.01 -0.03 -0.05 -0.03 0.03 -0.02 -0.08 0.03 -0.07 0.01 -0.06 0.02 0.04 -0.04 -0.01 0.02 -0.06 0.02 -0.02 0.04 0.06 -0.01 0.03 0.06 0.00 0.03 -0.02 -0.05 0.03 0.03 0.04 -0.15 0.08 -0.01 -0.03 -0.05 -0.04 0.01 -0.03 -0.04 0.04 0.02 -0.05 0.09 0.09 0.13 0.20 0.10 0.09 -0.01 -0.04 -0.06 0.11 0.19 -0.00 0.09 0.06 0.02 0.06 0.09 0.02 0.03 -0.09 0.03 -0.21 0.05 0.05 -0.15 0.12 0.09 -0.23 0.06 -0.02 -0.03 0.12 0.02 -0.03 0.08 -0.02 -0.07 0.05 -0.09 0.09 0.01 -0.02 0.14 0.02 -0.06 0.10 0.22 -0.02 0.29 0.05 0.33 0.22 0.13 0.18 0.26 0.12 0.10 -0.06 0.11 0.08 0.06 0.14 0.11 -0.02 0.06 -0.06 0.06 -0.00 -0.02 0.01 -0.02 0.04 0.02 -0.01 -0.02 0.03 0.03 -0.04 0.00 0.03 -0.01 0.01 -0.05 -0.06 0.00 -0.08 -0.04 0.04 -0.10 -0.04 0.03 0.04 0.03 0.02 -0.02 -0.02 0.03 -0.14 0.03 -0.09 0.04 0.23 -0.15 0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.02 0.05 -0.08 0.03 -0.04 -0.05 0.11 0.02 0.02 -0.18 -0.09 0.08 -0.01 -0.04 0.07 0.21 -0.00 0.07 -0.02 -0.04 0.06 -0.20 -0.02 -0.13 -0.16 0.06 -0.15 -0.09 0.11 -0.10 0.09 0.31 -0.21 0.17 0.27 -0.16 -0.12 0.26 -0.20 -0.01 0.13 -0.07 -0.03 0.01 -0.09 -0.04 0.05 -0.14 -0.07 -0.05 -0.04 0.07 -0.05 -0.15 0.10 -0.03 0.02 0.13 0.04 -0.02 0.13 0.00 0.08 0.14 0.03 0.03 -0.01 -0.04 0.02 -0.04 0.03 0.04 -0.06 0.08 0.08 -0.06 0.04 -0.00 -0.05 0.04 0.04 0.03 -0.01 0.08 -0.05 0.02 -0.03 0.00 -0.02 -0.05 0.09 0.02 -0.09 0.02 -0.05 -0.05 -0.04 -0.00 -0.00 0.18 -0.12 -0.00 0.03 -0.07 -0.06 -0.04 -0.01 0.03 -0.04 0.04 0.01 -0.04 0.09 -0.10 -0.09 0.01 -0.03 0.22 -0.02 0.07 0.20 0.10 -0.16 -0.01 0.08 -0.12 0.02 -0.06 -0.07 0.03 -0.05 -0.03 0.23 -0.10 0.02 0.27 -0.13 0.05 0.11 -0.24 -0.02 0.02 -0.07 -0.08 0.04 -0.09 -0.06 0.03 -0.07 -0.05 -0.07 0.19 -0.09 -0.03 0.06 -0.15 -0.04 0.07 -0.15 -0.05 0.08 -0.07 -0.10 -0.04 0.04 -0.14 -0.04 -0.10 0.26 0.05 -0.04 0.28 -0.07 0.13 0.25 -0.05 0.11 0.02 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.04 -0.03 -0.00 -0.04 -0.02 -0.00 -0.00 0.03 0.00 0.00 0.02 0.03 -0.01 0.06 0.00 -0.03 0.01 -0.02 0.00 0.03 0.02 0.01 -0.03 0.01 -0.02 0.02 -0.04 -0.01 0.02 -0.02 0.07 -0.01 0.09 0.01 -0.02 -0.05 0.06 -0.02 0.00 -0.01 0.03 0.05 0.02 0.00 0.03 -0.08 0.09 0.03 0.04 0.12 -0.02 -0.01 0.03 0.02 0.00 0.02 0.03 0.01 0.02 0.01 -0.04 -0.10 0.06 -0.01 0.01 0.01 0.09 -0.07 -0.03 0.56 0.02 0.13 -0.14 -0.17 0.50 -0.14 0.09 -0.25 -0.05 -0.01 -0.06 0.03 -0.03 -0.11 0.05 -0.02 -0.02 0.12 0.19 0.03 0.24 -0.16 -0.02 -0.11 -0.09 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 -0.03 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.02 -0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 -0.01 0.04 0.01 0.04 0.02 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.04 0.01 -0.01 -0.00 0.03 0.01 0.01 -0.01 -0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.25 0.05 0.01 -0.12 -0.14 0.18 -0.13 0.05 -0.23 0.00 -0.01 0.04 -0.06 -0.02 0.10 -0.09 -0.00 0.01 -0.08 -0.38 -0.20 -0.36 0.33 0.20 0.48 0.21 0.07 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.01 -0.03 -0.06 -0.02 0.00 0.02 0.01 0.02 -0.07 -0.03 0.01 -0.01 0.02 0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.03 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 0.04 -0.02 0.08 0.05 0.01 -0.08 0.08 -0.05 -0.01 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.03 0.04 0.02 0.02 0.05 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.00 -0.01 0.01 0.03 -0.02 -0.04 0.03 -0.00 0.00 0.01 0.03 -0.03 -0.01 -0.24 -0.15 0.04 0.18 0.18 -0.12 0.21 -0.10 0.36 -0.19 -0.04 -0.06 0.14 0.01 -0.34 0.23 0.05 0.09 0.05 -0.28 -0.24 -0.12 0.10 0.13 0.41 0.02 0.08 -0.05 0.04 0.02 -0.03 0.04 0.01 -0.02 0.01 0.01 0.22 0.02 -0.00 -0.01 0.04 0.02 -0.03 0.01 0.02 -0.01 0.05 0.00 -0.09 -0.06 0.04 -0.00 -0.05 0.04 0.01 -0.02 0.02 0.06 -0.01 0.02 0.06 -0.12 -0.03 0.04 -0.03 -0.12 0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.05 -0.07 -0.08 -0.07 -0.02 -0.01 -0.01 0.08 0.04 -0.02 0.07 0.02 -0.00 0.08 0.05 0.01 0.04 0.00 -0.14 -0.05 0.16 -0.11 -0.01 0.06 -0.18 -0.09 -0.01 -0.06 -0.13 0.14 0.03 -0.13 0.03 -0.06 -0.20 0.15 0.02 0.02 -0.07 -0.09 0.13 -0.08 0.03 -0.12 -0.32 -0.06 -0.02 0.17 0.08 -0.46 0.29 0.15 0.20 -0.09 -0.09 -0.01 -0.10 -0.05 -0.10 -0.10 -0.11 0.01 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.02 0.06 0.00 -0.02 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.02 -0.07 0.00 0.02 -0.01 0.00 0.04 -0.03 0.04 0.01 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.02 -0.05 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.04 0.00 0.04 0.04 0.01 -0.01 -0.00 -0.04 -0.01 -0.04 0.02 0.08 0.04 0.00 0.06 -0.06 0.07 0.06 0.03 0.09 0.00 -0.04 -0.01 -0.04 0.07 -0.03 0.01 0.04 -0.06 -0.08 -0.05 -0.09 -0.01 0.03 0.06 -0.06 0.05 -0.06 -0.14 -0.09 -0.07 0.02 0.10 0.11 -0.04 0.12 -0.04 0.17 0.48 0.23 -0.13 -0.13 0.01 0.45 -0.23 -0.22 -0.39 -0.00 -0.06 -0.05 -0.02 -0.02 -0.01 0.04 -0.05 0.02 -0.04 0.03 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.00 -0.05 -0.01 0.06 0.01 0.02 -0.01 -0.07 -0.00 0.01 0.04 0.07 0.03 0.05 -0.04 0.01 -0.02 -0.03 -0.04 0.04 -0.10 0.01 0.01 -0.02 0.05 -0.05 0.02 0.00 0.02 0.01 0.04 0.03 -0.02 0.05 0.00 -0.01 0.01 -0.05 -0.00 -0.04 0.12 0.06 -0.10 0.04 -0.09 -0.04 -0.00 -0.06 -0.09 -0.07 -0.01 -0.05 0.13 -0.15 -0.04 -0.03 -0.18 0.05 0.03 -0.05 0.02 -0.12 0.05 -0.09 -0.09 0.08 0.11 0.09 0.14 -0.08 0.03 -0.13 0.04 -0.09 0.09 0.17 0.18 0.10 -0.00 -0.16 -0.17 0.12 -0.19 0.07 -0.25 0.36 0.22 -0.18 0.03 0.12 0.12 0.04 -0.13 -0.30 0.04 -0.15 -0.16 0.00 -0.07 -0.03 0.14 -0.13 0.04 0.02 0.04 0.03 0.09 -0.02 -0.01 0.11 -0.09 -0.05 -0.19 -0.03 0.04 0.04 0.01 -0.00 -0.04 -0.04 -0.04 0.23 0.09 0.02 -0.17 0.00 0.05 -0.03 0.02 0.06 -0.09 0.07 0.03 -0.10 0.01 0.03 0.09 -0.13 -0.08 -0.04 -0.02 -0.07 0.01 0.05 -0.01 -0.00 0.01 -0.01 -0.14 -0.02 -0.04 0.01 -0.00 0.03 0.02 0.03 0.00 -0.03 0.09 0.12 0.04 0.07 0.10 -0.14 0.11 0.11 0.00 0.14 0.03 -0.02 -0.15 -0.13 0.29 -0.12 -0.01 0.10 -0.26 -0.21 -0.13 -0.15 0.02 0.01 0.14 -0.08 0.03 -0.11 -0.25 -0.01 0.04 -0.02 -0.22 -0.19 0.04 -0.27 0.07 -0.16 0.01 -0.02 0.04 0.01 -0.02 0.04 -0.02 0.03 0.03 0.01 -0.00 -0.04 -0.03 0.07 0.09 0.10 0.10 -0.02 -0.03 -0.06 0.09 0.01 0.03 0.05 0.00 -0.06 0.09 0.03 -0.05 -0.12 -0.06 -0.01 -0.04 0.10 0.07 0.06 0.08 0.09 0.09 0.06 0.03 -0.08 0.02 -0.01 0.01 -0.03 0.11 -0.07 -0.01 -0.02 -0.12 -0.04 0.07 0.04 -0.04 0.03 0.02 -0.09 -0.05 -0.09 -0.05 -0.07 -0.02 -0.06 -0.05 -0.06 0.08 0.06 -0.06 0.05 -0.09 -0.02 -0.03 -0.02 0.07 0.06 -0.10 0.01 -0.13 0.17 -0.01 0.01 0.19 -0.16 -0.07 0.17 0.05 -0.10 0.02 0.11 0.01 0.09 -0.01 -0.08 -0.17 0.32 -0.18 0.34 0.04 0.13 -0.11 -0.23 -0.13 -0.04 -0.06 -0.04 -0.06 -0.12 -0.05 -0.06 -0.03 0.09 0.06 -0.06 0.08 0.17 -0.12 0.18 -0.00 -0.03 0.04 -0.09 -0.01 0.07 -0.10 -0.15 -0.01 -0.19 0.05 0.07 -0.08 -0.09 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.04 0.11 0.04 -0.06 -0.09 -0.16 -0.01 0.12 -0.05 -0.02 0.02 0.27 -0.06 0.04 0.04 -0.00 0.08 -0.01 -0.01 0.01 0.03 -0.02 0.06 0.05 0.04 0.02 0.00 0.01 -0.01 -0.03 0.00 0.03 0.05 -0.01 0.02 0.04 -0.05 0.01 0.02 -0.07 -0.05 0.11 0.05 -0.15 -0.19 0.04 0.10 -0.05 -0.05 0.14 -0.01 -0.01 0.01 0.03 0.01 0.01 0.07 0.10 -0.06 0.01 0.06 0.07 -0.07 -0.02 0.02 0.08 -0.01 0.05 -0.16 0.08 -0.14 -0.04 -0.03 0.03 0.07 -0.02 0.05 0.02 -0.07 -0.02 0.03 -0.07 0.03 -0.03 -0.10 -0.26 0.22 -0.06 -0.00 0.05 -0.07 0.12 0.24 0.06 -0.18 -0.30 0.07 -0.15 -0.34 0.07 -0.31 -0.02 -0.05 0.19 0.10 0.01 0.03 -0.01 0.02 0.06 -0.05 -0.13 -0.17 -0.02 0.05 -0.01 -0.03 0.06 0.11 -0.03 -0.13 -0.06 0.16 0.04 -0.06 -0.03 -0.01 -0.11 0.03 0.01 -0.04 -0.03 0.02 -0.07 -0.05 -0.02 -0.09 -0.03 -0.01 -0.01 0.02 0.06 -0.01 -0.06 0.06 0.01 -0.07 0.14 0.03 -0.05 -0.08 -0.05 0.09 0.07 -0.07 -0.13 -0.07 -0.11 0.11 0.08 -0.17 0.05 0.02 -0.05 -0.03 -0.02 -0.06 -0.04 -0.20 0.10 -0.06 0.06 -0.20 0.19 0.09 -0.19 -0.27 0.03 0.04 -0.00 -0.03 -0.06 0.02 -0.04 0.02 0.07 0.13 0.00 -0.05 0.15 0.09 -0.04 0.17 -0.00 -0.02 -0.11 -0.13 0.13 -0.07 -0.12 0.10 -0.16 0.07 0.12 0.08 -0.09 -0.19 0.08 -0.08 -0.24 0.07 -0.19 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.03 0.03 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.03 -0.00 -0.01 -0.01 -0.04 0.01 -0.02 -0.00 0.02 -0.01 0.03 -0.01 -0.02 -0.02 -0.00 0.03 0.02 0.03 -0.01 0.04 0.01 0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.03 -0.02 -0.09 -0.06 0.02 -0.06 0.03 -0.02 0.02 -0.01 -0.03 -0.02 0.10 -0.16 -0.01 -0.05 0.05 -0.17 -0.07 0.04 0.13 -0.01 -0.24 0.48 -0.14 0.57 0.05 0.12 -0.17 -0.43 0.03 0.03 0.00 0.01 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.02 -0.02 0.03 -0.03 0.01 0.01 0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.06 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 -0.03 -0.01 0.01 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.00 0.05 0.01 0.00 0.03 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.03 0.02 -0.06 -0.00 0.03 -0.04 -0.03 -0.01 -0.05 -0.01 -0.31 0.48 0.01 0.08 -0.24 0.52 0.16 -0.21 -0.44 0.02 -0.04 0.11 -0.04 0.13 0.01 0.01 -0.03 -0.09 -0.01 0.02 0.01 -0.03 -0.03 0.01 -0.04 0.02 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.08 -0.01 0.05 0.02 -0.05 -0.01 -0.05 0.07 0.09 0.02 0.03 -0.00 -0.03 -0.12 -0.13 -0.17 -0.09 -0.04 0.17 0.08 -0.00 -0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.04 0.02 -0.01 -0.00 -0.02 -0.04 -0.03 0.02 -0.01 0.03 0.03 0.25 0.17 -0.10 0.02 -0.08 0.03 -0.04 -0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.00 -0.02 0.01 0.00 -0.00 0.01 -0.01 -0.03 0.12 0.02 -0.02 -0.00 0.09 0.03 0.03 -0.04 -0.02 -0.00 -0.03 0.01 -0.02 -0.02 -0.01 -0.00 -0.01 0.28 0.36 -0.07 0.30 0.33 -0.10 0.39 -0.01 -0.24 0.06 -0.19 0.09 0.01 -0.00 0.04 0.03 -0.02 0.08 -0.02 0.02 -0.05 -0.04 -0.01 0.11 0.01 0.04 -0.02 -0.13 -0.13 0.06 0.07 0.03 -0.06 -0.01 0.07 -0.00 0.09 -0.02 -0.01 0.36 0.12 0.20 -0.09 0.09 -0.13 0.03 0.01 -0.00 0.02 -0.02 -0.01 0.06 0.00 -0.02 -0.01 -0.05 -0.01 -0.05 -0.04 0.00 0.01 0.08 0.04 -0.01 -0.01 -0.04 -0.13 -0.04 0.00 -0.07 0.06 0.03 -0.09 0.04 0.06 -0.03 -0.10 0.08 0.02 0.02 -0.20 0.06 -0.01 -0.02 0.05 -0.00 -0.02 0.02 -0.07 -0.03 -0.04 -0.07 -0.01 0.01 0.19 0.07 -0.10 0.02 0.10 0.04 0.12 0.03 -0.01 -0.01 -0.02 0.01 0.05 -0.04 -0.04 -0.02 -0.10 -0.09 -0.00 0.06 -0.10 0.03 0.07 -0.11 0.07 0.10 -0.14 -0.00 0.02 0.01 -0.44 0.15 -0.24 -0.00 -0.02 0.04 0.02 -0.29 0.03 0.01 -0.19 0.07 -0.04 -0.11 0.02 0.03 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.11 0.03 -0.03 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.04 0.11 0.08 0.01 -0.11 -0.14 0.03 -0.01 -0.02 0.03 0.06 0.19 0.08 -0.10 -0.04 -0.18 0.02 -0.00 -0.01 0.02 -0.02 -0.00 0.02 -0.02 -0.02 0.00 0.02 -0.02 0.00 -0.00 0.02 0.12 0.08 -0.01 0.09 0.12 0.01 -0.01 -0.21 -0.06 -0.16 -0.23 0.12 0.09 0.32 0.12 -0.11 0.12 0.13 0.10 0.28 0.11 -0.15 -0.09 -0.17 0.11 0.17 -0.20 -0.21 -0.10 -0.43 0.02 0.00 -0.02 0.02 -0.03 -0.03 0.01 -0.02 -0.03 -0.00 0.02 -0.01 0.00 0.05 -0.03 0.03 0.01 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.06 -0.02 0.00 -0.00 -0.00 -0.01 0.04 -0.13 0.02 -0.10 0.20 0.00 0.01 0.08 0.10 -0.00 0.04 -0.04 -0.09 -0.07 -0.02 -0.00 0.02 -0.02 0.04 -0.02 0.10 -0.08 0.13 -0.01 0.03 0.02 -0.00 0.03 0.03 0.02 -0.05 -0.00 -0.05 0.12 -0.10 0.13 0.10 -0.17 0.09 0.15 -0.08 -0.14 -0.01 0.06 -0.02 0.02 0.01 -0.06 -0.03 -0.01 0.21 0.15 -0.08 0.13 -0.19 0.20 0.06 0.01 0.23 -0.08 0.03 -0.09 -0.01 -0.02 0.09 -0.12 0.04 0.14 0.10 -0.13 0.00 -0.17 0.02 -0.13 -0.06 -0.01 0.01 0.03 0.15 0.19 -0.11 0.16 -0.12 -0.21 0.17 -0.15 -0.32 -0.04 0.13 -0.06 0.00 0.01 -0.03 0.01 -0.00 -0.05 0.02 0.01 -0.09 0.02 0.01 -0.07 0.03 -0.01 -0.03 -0.05 -0.03 0.03 -0.01 -0.02 -0.01 0.03 -0.08 -0.07 0.03 -0.04 0.02 -0.02 0.05 0.07 0.07 0.01 -0.01 -0.01 -0.02 0.04 -0.11 0.04 0.08 -0.10 0.17 -0.12 0.06 -0.01 0.08 -0.03 0.03 0.03 0.00 0.02 -0.02 0.07 0.01 0.09 -0.04 -0.01 -0.07 -0.02 -0.06 -0.06 0.12 -0.03 -0.08 -0.00 0.05 -0.02 0.01 0.01 -0.01 0.08 0.18 -0.35 -0.32 0.36 -0.17 0.12 -0.05 0.05 0.05 -0.06 0.16 -0.00 0.16 0.01 0.15 -0.05 0.18 -0.05 -0.19 -0.15 0.09 -0.01 0.15 0.02 0.05 0.09 0.08 0.00 0.07 0.16 0.01 -0.07 0.15 0.09 -0.04 0.21 -0.13 -0.13 -0.02 0.10 -0.05 0.01 0.04 -0.04 0.03 -0.00 -0.04 -0.00 -0.00 0.03 0.00 0.02 -0.03 -0.01 0.01 -0.02 0.10 0.08 -0.03 -0.04 0.03 0.07 -0.04 -0.03 0.28 0.02 -0.16 -0.05 0.06 -0.07 0.03 -0.18 0.14 -0.01 -0.03 0.02 -0.24 -0.07 0.05 0.02 -0.06 0.11 -0.07 0.01 0.04 0.02 0.01 0.01 -0.05 0.01 0.01 -0.01 0.02 0.01 0.04 0.03 -0.01 -0.03 0.10 -0.14 0.16 -0.03 -0.10 -0.05 0.03 -0.12 0.04 0.00 -0.00 -0.11 0.04 0.13 -0.19 -0.19 0.21 -0.10 0.01 0.03 0.01 0.03 0.03 0.06 0.02 0.08 0.01 0.10 -0.02 0.10 -0.04 -0.12 -0.08 0.01 -0.02 0.06 -0.02 -0.00 0.04 0.06 0.00 0.06 -0.14 0.11 -0.03 -0.03 -0.31 -0.22 -0.12 -0.04 -0.14 0.00 -0.12 0.04 0.03 -0.15 0.04 -0.01 -0.08 0.04 0.04 0.01 -0.28 0.04 -0.03 -0.14 0.07 -0.13 0.04 -0.01 -0.02 0.01 0.17 -0.01 -0.07 0.08 0.03 0.15 0.06 -0.16 -0.05 -0.09 0.14 -0.08 -0.13 -0.18 -0.08 -0.11 -0.23 0.16 -0.01 0.01 -0.02 -0.02 0.03 -0.06 0.00 0.05 -0.03 -0.02 -0.02 -0.05 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 0.13 0.05 0.22 -0.07 0.10 0.05 -0.07 0.24 -0.08 -0.03 0.02 -0.01 0.03 0.04 -0.11 -0.08 0.06 -0.08 -0.04 0.08 0.01 0.04 0.09 -0.05 0.03 0.01 0.01 0.01 -0.01 0.01 -0.04 -0.04 0.00 -0.00 0.00 0.02 -0.05 -0.04 0.02 0.05 0.02 0.07 -0.19 0.31 0.06 -0.08 -0.14 -0.14 -0.18 0.19 -0.04 -0.04 0.22 -0.07 -0.07 0.27 -0.09 -0.00 0.18 -0.07 -0.02 0.05 -0.00 -0.03 0.01 0.17 0.02 0.13 -0.09 0.07 0.05 -0.02 -0.02 -0.11 -0.01 -0.05 -0.03 0.11 -0.01 0.06 -0.05 -0.10 0.04 0.18 0.01 0.03 -0.09 0.08 -0.04 0.04 -0.02 0.04 -0.02 0.01 -0.03 0.13 0.06 -0.15 -0.01 -0.04 0.05 -0.04 0.00 -0.02 0.02 0.04 -0.02 0.02 -0.11 0.07 -0.08 -0.08 0.01 0.01 0.02 0.05 0.00 0.00 0.07 -0.02 0.01 0.04 -0.15 -0.11 -0.01 0.31 0.19 -0.18 0.17 0.21 -0.27 -0.18 -0.04 -0.32 0.15 -0.04 -0.14 -0.03 0.02 0.05 -0.09 0.02 0.05 0.05 0.13 -0.01 0.14 -0.04 0.09 0.03 -0.02 -0.03 -0.05 0.04 0.10 0.01 0.05 0.16 0.01 0.11 -0.04 -0.04 -0.01 0.20 -0.10 0.01 0.11 -0.08 0.11 -0.09 -0.06 0.01 0.04 -0.15 0.02 0.03 -0.14 0.02 0.01 -0.12 0.04 0.03 -0.02 -0.05 -0.08 -0.02 -0.08 0.03 0.04 0.03 -0.10 0.10 -0.06 0.01 0.13 0.05 0.01 -0.06 0.09 0.02 0.05 0.11 -0.05 0.00 0.01 -0.03 -0.15 -0.08 0.15 -0.01 0.07 -0.04 0.08 -0.02 -0.02 -0.03 -0.07 0.02 -0.06 0.03 -0.01 0.09 -0.06 0.02 -0.02 -0.00 0.03 0.02 0.01 0.02 -0.01 0.01 0.03 -0.09 0.11 -0.08 -0.32 -0.17 0.08 -0.19 -0.29 0.30 0.19 0.02 0.37 -0.25 0.02 0.08 0.02 -0.05 -0.08 0.07 -0.04 -0.07 -0.05 -0.18 0.01 -0.22 0.06 -0.10 -0.08 -0.04 0.03 -0.01 0.03 -0.02 0.02 0.00 0.10 0.07 0.04 -0.01 0.04 -0.00 0.11 -0.06 0.01 0.05 -0.04 0.07 -0.08 -0.03 -0.00 0.02 -0.05 0.01 0.03 -0.09 -0.01 0.02 -0.09 -0.04 -0.04 0.02 0.11 0.00 0.17 0.25 -0.17 -0.05 0.02 0.01 0.09 -0.16 -0.05 -0.00 -0.14 0.21 0.03 -0.06 -0.17 -0.22 0.12 -0.02 0.01 0.01 -0.06 -0.04 -0.04 0.01 0.01 0.01 -0.01 0.08 -0.02 -0.04 -0.01 -0.04 0.00 -0.04 -0.08 0.09 -0.07 -0.08 0.15 -0.13 0.01 0.15 0.04 -0.01 0.03 -0.02 0.01 -0.00 -0.08 0.02 -0.10 -0.08 -0.03 -0.05 -0.05 -0.11 0.05 0.06 -0.02 0.08 -0.10 -0.02 -0.02 -0.01 -0.03 -0.05 0.00 -0.02 -0.05 -0.03 -0.08 0.02 -0.12 0.06 0.00 -0.05 -0.08 0.01 -0.07 0.12 0.01 0.03 0.05 0.40 0.18 0.14 0.05 0.10 0.02 0.05 -0.03 -0.01 0.14 -0.07 0.11 -0.06 0.00 0.04 -0.00 -0.26 0.04 -0.03 -0.19 0.06 -0.17 0.10 -0.01 -0.01 -0.01 -0.11 -0.01 -0.01 0.07 -0.13 -0.23 0.06 -0.15 -0.05 -0.02 -0.04 0.06 0.09 0.03 0.02 -0.00 0.08 -0.03 0.03 0.06 -0.05 -0.03 0.02 0.02 0.01 0.01 -0.08 -0.05 0.03 -0.04 -0.01 -0.03 -0.00 -0.01 -0.00 -0.01 -0.02 0.06 0.11 0.08 0.03 0.31 -0.01 0.21 0.07 0.02 -0.07 0.02 0.01 -0.00 0.01 -0.08 0.02 0.10 0.04 -0.08 0.03 0.02 -0.02 -0.13 0.00 -0.04 -0.03 -0.01 -0.09 -0.02 0.06 0.01 -0.03 -0.04 -0.07 -0.00 0.03 -0.01 0.05 -0.09 -0.01 0.00 0.03 -0.00 0.02 -0.07 0.68 0.11 0.03 0.06 -0.16 -0.01 0.13 -0.22 0.01 -0.03 0.00 0.02 -0.04 0.01 0.03 -0.08 0.01 -0.00 -0.02 0.05 -0.00 0.01 -0.04 -0.02 -0.01 0.01 0.00 -0.02 0.00 -0.00 0.03 -0.03 -0.02 -0.05 0.06 -0.01 -0.03 0.04 0.07 0.03 -0.04 0.00 -0.04 0.01 -0.03 0.01 0.02 0.28 0.17 0.01 -0.12 0.07 0.07 -0.06 -0.04 0.06 0.10 0.10 0.02 -0.05 -0.10 -0.03 -0.07 -0.02 -0.07 -0.07 0.05 -0.06 -0.05 -0.05 0.01 0.02 -0.03 -0.03 -0.01 0.01 0.00 -0.00 -0.01 0.04 -0.14 -0.01 0.02 -0.13 -0.03 0.04 -0.03 -0.13 -0.14 -0.14 -0.14 0.12 -0.12 -0.32 -0.11 0.33 0.01 -0.07 -0.12 -0.32 -0.13 -0.16 -0.04 -0.19 0.21 0.09 -0.11 -0.17 -0.06 -0.26 0.04 0.02 -0.02 0.04 0.03 -0.02 0.07 -0.09 -0.07 -0.01 -0.02 0.02 -0.00 -0.05 0.03 -0.06 0.06 -0.00 -0.01 -0.00 0.06 -0.01 -0.01 0.07 -0.01 0.03 0.00 -0.09 -0.08 0.02 0.02 -0.07 0.07 -0.03 0.25 -0.09 -0.03 -0.04 -0.07 -0.16 -0.05 0.07 -0.01 0.06 -0.02 0.09 -0.03 -0.02 0.04 0.11 0.00 -0.09 0.12 0.07 -0.01 -0.02 0.03 0.10 0.04 -0.08 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.21 -0.07 0.08 0.18 0.06 -0.05 -0.03 -0.04 0.01 0.00 -0.02 -0.00 0.01 0.02 -0.08 -0.09 0.11 0.06 -0.08 0.08 0.07 0.08 -0.12 -0.15 -0.08 -0.15 0.15 -0.04 -0.15 -0.06 0.25 0.07 -0.03 -0.05 -0.15 -0.07 -0.03 -0.04 -0.02 0.05 0.03 -0.02 -0.01 -0.03 -0.08 -0.12 -0.22 -0.02 -0.11 -0.34 -0.04 -0.25 0.21 0.18 0.03 0.05 -0.04 -0.00 0.11 -0.05 0.12 -0.13 -0.00 0.01 0.01 -0.11 0.01 0.01 -0.12 0.01 -0.04 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 0.01 0.05 -0.06 -0.03 0.14 -0.07 -0.04 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.02 0.00 0.08 -0.05 0.07 0.06 -0.09 -0.07 -0.05 -0.00 0.26 -0.05 -0.07 -0.04 -0.02 -0.03 -0.02 0.02 0.01 0.03 -0.10 0.01 -0.23 0.15 -0.01 0.13 0.00 0.01 0.02 0.01 -0.03 0.01 0.00 0.01 -0.02 0.16 -0.14 -0.24 -0.11 0.04 -0.11 -0.09 0.02 0.28 -0.04 0.07 0.15 -0.03 0.08 0.00 -0.17 -0.08 0.01 0.03 0.06 -0.01 -0.14 -0.01 -0.18 0.41 0.07 -0.01 -0.10 -0.03 -0.16 -0.14 0.17 0.03 -0.02 -0.26 -0.17 -0.14 0.13 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.02 -0.03 0.02 0.00 -0.01 0.01 -0.01 0.11 -0.04 0.04 0.00 0.25 -0.04 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.02 -0.00 0.04 -0.00 -0.24 -0.04 0.08 0.20 -0.00 -0.01 0.01 -0.04 -0.01 -0.05 -0.10 0.15 -0.25 0.15 -0.04 0.09 0.06 -0.15 -0.06 0.00 -0.02 0.00 -0.00 0.01 -0.02 -0.10 0.00 0.16 0.16 -0.11 0.04 -0.05 0.08 -0.11 0.12 0.08 -0.26 0.04 -0.00 0.03 -0.02 -0.01 0.01 -0.03 -0.01 0.04 0.14 0.05 0.13 -0.39 -0.06 -0.01 0.01 0.04 0.13 -0.08 -0.03 -0.05 0.04 -0.41 -0.23 -0.08 -0.03 -0.08 0.01 -0.00 -0.00 0.00 0.02 -0.01 0.03 -0.04 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.01 0.05 0.06 -0.02 0.10 -0.11 0.02 -0.23 0.10 -0.22 0.07 0.00 -0.02 0.10 0.04 -0.09 -0.09 0.26 0.12 0.16 -0.17 -0.01 0.09 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.02 -0.24 -0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.11 -0.08 0.12 -0.10 -0.10 0.11 0.02 -0.11 -0.03 -0.07 0.17 -0.04 -0.00 -0.06 0.16 -0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.05 -0.01 0.04 0.01 -0.01 -0.03 -0.05 -0.02 -0.03 -0.01 -0.03 0.07 0.01 -0.00 -0.00 -0.01 -0.03 0.02 0.16 -0.00 0.07 -0.08 -0.12 0.12 -0.27 -0.24 -0.06 0.09 -0.00 -0.06 0.08 -0.01 -0.10 0.21 -0.04 0.03 -0.07 -0.02 0.02 -0.07 -0.03 0.02 -0.23 0.34 -0.04 -0.06 0.01 -0.05 -0.11 -0.07 -0.06 -0.02 0.00 -0.15 -0.04 0.01 0.10 0.03 -0.05 -0.05 0.18 0.08 0.08 -0.06 0.00 -0.18 -0.05 0.02 0.06 -0.09 -0.05 -0.01 0.01 0.03 0.56 0.19 -0.07 0.02 -0.02 -0.01 0.01 0.00 0.01 0.00 0.16 -0.12 -0.01 -0.04 0.06 -0.02 0.08 0.05 -0.04 0.11 -0.03 -0.00 -0.05 0.14 0.07 -0.02 -0.01 0.08 -0.01 -0.03 0.04 -0.00 0.04 -0.02 -0.02 0.07 0.05 0.15 0.05 -0.27 -0.10 0.02 0.06 0.15 0.07 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.00 0.02 -0.04 0.22 0.07 -0.00 0.08 -0.01 -0.01 0.06 -0.01 -0.05 0.06 0.00 -0.04 0.03 -0.00 -0.09 0.16 -0.03 0.01 -0.06 0.03 0.02 -0.06 0.02 0.01 -0.17 0.27 0.00 -0.01 -0.01 0.08 0.07 0.06 -0.09 0.02 -0.07 -0.01 -0.04 -0.00 -0.05 -0.01 0.03 0.02 -0.08 -0.03 -0.02 0.00 -0.00 -0.04 0.05 -0.02 0.05 -0.06 -0.10 -0.03 0.05 0.06 0.05 0.10 -0.01 -0.02 -0.04 -0.03 0.02 0.02 0.03 -0.03 0.07 0.06 -0.08 -0.04 0.04 0.00 -0.07 -0.02 0.02 -0.05 0.01 0.00 0.02 -0.07 -0.18 -0.09 0.17 0.38 -0.13 0.02 0.20 -0.07 -0.06 -0.20 -0.16 0.17 0.24 0.15 0.12 -0.24 -0.16 0.09 -0.16 -0.07 0.14 -0.20 -0.13 -0.07 0.16 -0.06 0.01 0.20 -0.06 -0.02 0.05 0.08 0.00 0.05 0.04 -0.04 0.11 -0.22 -0.15 0.03 -0.03 -0.00 0.02 -0.02 -0.00 0.05 -0.09 0.01 -0.00 0.03 -0.03 -0.01 0.03 -0.02 -0.00 0.07 -0.12 -0.02 -0.01 0.01 -0.07 -0.06 -0.05 0.09 -0.00 0.07 0.03 -0.01 0.01 0.04 0.01 -0.02 -0.01 0.05 0.02 0.01 0.00 0.00 0.01 0.04 -0.03 0.02 -0.01 -0.10 -0.02 0.02 0.05 -0.13 0.02 0.02 -0.02 -0.02 -0.03 0.02 0.01 0.02 0.07 0.04 0.01 0.05 0.04 -0.05 0.02 -0.00 -0.02 -0.01 0.04 -0.01 -0.00 -0.01 0.04 -0.32 -0.11 0.26 0.47 -0.13 0.06 0.08 -0.04 -0.01 -0.12 -0.08 0.08 0.34 0.13 0.15 -0.11 -0.13 0.13 -0.27 -0.19 0.16 -0.11 -0.06 -0.05 0.15 -0.02 0.01 0.10 -0.03 -0.03 -0.00 -0.15 -0.04 -0.02 -0.07 0.02 -0.05 0.10 0.09 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.04 0.07 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.02 0.00 -0.05 0.08 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 0.03 -0.01 0.08 -0.03 -0.02 -0.01 0.02 -0.00 -0.02 0.01 -0.02 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.20 0.03 -0.15 -0.21 0.03 -0.05 0.42 -0.12 -0.16 -0.32 -0.28 0.13 -0.18 -0.04 -0.07 -0.06 0.01 -0.07 0.15 0.13 -0.07 -0.32 -0.23 -0.03 -0.04 -0.18 -0.01 0.40 -0.08 0.06 -0.00 -0.03 -0.01 -0.00 -0.02 0.00 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.14 -0.08 0.30 0.02 0.02 -0.03 -0.00 -0.01 -0.00 0.25 0.00 -0.19 0.07 -0.19 -0.07 0.03 0.01 -0.04 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.01 0.01 0.00 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.10 0.27 -0.07 0.01 0.07 -0.22 0.06 0.02 -0.03 -0.04 -0.01 -0.02 -0.05 0.01 0.01 0.04 0.03 -0.00 -0.05 -0.00 -0.02 -0.06 -0.01 -0.02 0.05 0.06 -0.00 0.04 0.03 -0.00 0.02 0.03 0.00 -0.05 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 -0.03 -0.01 0.00 -0.01 -0.12 0.12 0.02 -0.11 0.10 0.03 -0.28 0.48 -0.05 -0.01 0.09 -0.12 -0.02 0.09 -0.13 -0.02 0.18 -0.34 -0.02 -0.02 0.00 -0.01 -0.00 -0.02 0.03 0.02 0.03 0.02 -0.05 -0.02 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.08 -0.02 0.08 -0.09 0.01 -0.02 -0.03 0.03 -0.09 0.12 -0.01 -0.02 -0.08 0.01 0.03 -0.02 0.02 0.06 0.14 0.08 -0.02 0.02 -0.01 0.02 -0.07 -0.04 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.34 0.12 -0.16 -0.25 -0.06 -0.13 -0.22 0.03 0.01 0.15 0.11 0.04 -0.33 -0.03 -0.11 -0.31 -0.07 -0.13 0.28 0.29 -0.07 0.18 0.13 -0.00 0.12 0.13 0.01 -0.22 0.03 -0.07 0.04 -0.09 -0.04 0.03 -0.03 -0.02 0.05 -0.10 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.04 0.03 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.09 -0.08 -0.11 -0.06 -0.00 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.09 0.13 0.05 0.10 0.04 0.09 -0.01 0.09 0.02 -0.02 0.01 0.03 -0.00 -0.06 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.14 -0.11 -0.00 -0.15 -0.24 -0.06 -0.12 -0.00 0.02 -0.23 -0.03 -0.22 0.02 -0.12 -0.04 0.48 0.26 -0.03 0.10 -0.03 -0.09 -0.10 -0.02 -0.13 0.49 0.04 0.05 0.14 -0.04 -0.09 0.03 0.02 -0.00 0.03 0.01 -0.03 0.06 -0.14 -0.08 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 -0.03 -0.02 -0.02 0.14 0.10 0.00 -0.01 0.00 -0.08 -0.01 0.02 -0.01 -0.00 -0.01 0.04 -0.00 0.00 -0.00 0.03 -0.05 0.06 -0.04 -0.05 0.00 0.15 0.01 0.08 0.02 -0.01 -0.04 0.04 0.06 -0.00 -0.14 -0.02 -0.10 -0.05 0.10 0.07 -0.08 0.03 0.06 -0.02 -0.12 -0.03 0.01 -0.02 -0.00 -0.00 0.02 -0.03 -0.08 -0.22 -0.10 -0.06 0.02 0.00 0.27 0.04 0.25 0.21 0.06 0.10 0.14 0.01 0.03 0.20 0.07 0.05 -0.06 -0.09 -0.01 -0.09 -0.07 0.09 -0.51 -0.12 -0.05 -0.03 0.02 0.11 0.08 0.04 -0.00 0.05 0.07 -0.03 0.16 -0.33 -0.19 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 0.03 0.03 -0.01 -0.04 -0.03 -0.03 0.27 0.17 -0.02 -0.02 -0.00 0.03 -0.03 0.05 -0.03 -0.01 -0.02 0.10 -0.00 -0.00 -0.00 -0.03 0.03 -0.02 0.08 0.11 0.03 -0.11 -0.00 -0.07 0.13 0.01 0.00 -0.08 -0.10 -0.02 0.11 0.01 0.06 -0.26 -0.26 0.08 -0.11 0.01 0.09 0.01 -0.08 -0.03 0.03 -0.05 0.00 -0.01 0.05 -0.08 0.13 0.24 0.08 0.13 0.18 0.06 -0.19 -0.04 -0.22 -0.16 -0.05 -0.07 -0.11 0.04 0.00 -0.33 -0.17 -0.01 -0.05 0.04 0.05 0.09 0.06 -0.05 0.33 0.09 0.04 0.01 -0.01 -0.07 0.01 -0.14 -0.04 -0.00 -0.09 -0.01 0.05 -0.12 -0.05 0.02 -0.03 -0.00 0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 0.00 -0.02 0.01 0.03 -0.04 0.00 -0.04 0.03 -0.00 -0.00 0.00 0.06 0.04 -0.15 -0.06 -0.05 -0.01 0.01 -0.00 0.01 0.07 -0.31 0.09 -0.03 -0.11 0.54 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.02 -0.03 -0.02 0.01 0.00 0.01 -0.03 0.01 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.06 0.02 -0.03 0.02 -0.04 -0.02 -0.01 0.05 0.00 -0.15 0.21 -0.02 -0.02 0.26 -0.37 -0.02 -0.01 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.02 0.00 0.04 -0.01 0.00 -0.01 0.03 0.03 -0.02 0.04 0.02 -0.00 0.01 0.00 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.03 0.06 0.07 -0.03 0.10 0.09 0.04 0.03 0.06 -0.10 0.09 -0.04 0.14 -0.11 -0.01 -0.11 0.04 -0.12 0.07 0.16 -0.22 0.02 -0.21 0.14 -0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.03 0.02 -0.00 0.02 -0.03 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.04 -0.09 0.04 0.07 0.14 0.08 -0.05 -0.04 -0.06 -0.01 -0.09 -0.02 -0.09 -0.06 -0.03 0.04 0.03 0.02 0.10 0.13 -0.03 0.00 -0.00 -0.01 -0.08 -0.06 0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.12 0.08 -0.03 0.09 0.37 0.13 -0.05 0.01 0.05 -0.14 -0.01 -0.26 0.00 0.02 0.03 -0.15 -0.12 0.06 -0.19 -0.11 0.05 -0.05 -0.04 -0.02 0.11 -0.05 0.01 0.15 -0.01 0.00 0.08 0.35 0.10 0.08 0.28 -0.05 0.18 -0.38 -0.26 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.03 -0.08 -0.03 -0.00 0.01 0.01 0.01 -0.08 0.43 -0.16 -0.02 -0.06 0.25 0.05 -0.10 0.02 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.14 0.05 -0.07 0.01 -0.11 -0.08 -0.02 0.07 0.09 0.21 -0.30 0.01 -0.01 0.12 -0.18 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.34 0.11 0.03 0.08 -0.06 -0.06 0.08 -0.05 0.03 -0.24 -0.01 0.14 -0.21 0.11 -0.22 0.22 0.03 -0.04 0.03 -0.09 0.02 0.09 -0.16 0.00 -0.09 0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.07 0.03 -0.12 0.08 -0.04 0.13 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.34 0.52 0.15 0.15 -0.43 -0.44 -0.19 0.10 -0.30 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -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 -0.01 -0.00 -0.00 0.05 0.06 0.01 0.01 0.00 0.05 0.00 -0.02 0.01 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.09 -0.01 -0.05 -0.07 -0.05 -0.02 0.05 0.01 -0.02 -0.00 0.03 0.06 0.01 0.01 0.02 -0.03 -0.01 0.07 -0.11 -0.08 0.04 -0.08 -0.03 -0.14 0.00 0.07 -0.01 0.01 -0.00 -0.00 -0.01 0.02 -0.07 0.00 0.04 -0.04 -0.17 -0.06 -0.02 -0.04 -0.21 0.03 -0.04 0.24 0.02 0.06 -0.00 -0.04 0.01 -0.03 0.13 0.12 0.01 0.16 0.07 0.04 -0.05 0.08 0.00 -0.13 0.02 0.01 0.14 0.38 0.13 0.03 0.49 0.05 0.21 -0.39 -0.20 0.00 0.01 -0.00 -0.01 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.09 0.02 0.10 -0.04 0.18 -0.02 0.04 -0.00 0.02 0.01 -0.02 -0.04 0.06 -0.13 0.01 0.07 0.01 -0.03 -0.02 0.01 -0.03 -0.01 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.29 0.19 0.16 -0.23 -0.06 0.11 0.06 0.17 0.13 0.07 -0.20 -0.28 -0.12 -0.07 -0.02 0.06 -0.12 0.14 0.09 -0.07 -0.43 -0.09 -0.23 0.32 -0.03 0.01 -0.13 -0.10 -0.21 0.02 0.08 0.03 0.00 0.09 0.01 0.03 -0.05 -0.03 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.04 0.14 0.03 -0.08 -0.07 -0.02 0.08 0.01 0.01 0.01 -0.12 0.03 0.08 0.05 0.02 -0.07 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 0.05 0.06 0.16 -0.23 -0.13 -0.01 -0.01 0.15 -0.01 0.03 0.10 -0.29 -0.40 -0.10 0.38 0.22 -0.06 -0.10 -0.24 -0.20 0.16 -0.02 0.18 -0.28 -0.08 -0.02 0.19 0.07 0.18 0.02 0.03 0.01 0.00 0.05 0.01 0.02 -0.03 -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 -0.05 0.02 0.06 0.12 -0.07 0.01 0.07 0.08 -0.09 -0.01 -0.01 -0.00 -0.09 0.06 -0.00 -0.05 -0.06 0.08 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 0.14 -0.26 -0.18 -0.04 0.13 -0.01 0.05 -0.02 -0.34 0.02 -0.08 0.11 0.07 -0.19 0.00 0.31 0.10 0.09 -0.27 -0.31 -0.08 -0.03 0.10 -0.18 0.29 0.17 0.03 -0.35 -0.06 -0.21 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 -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 0.01 0.13 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 0.04 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.11 -0.38 0.59 -0.24 0.32 -0.44 -0.30 -0.01 -0.16 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.02 -0.00 0.00 -0.01 -0.00 0.03 0.02 0.04 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.03 0.02 0.00 -0.06 -0.02 -0.02 0.06 -0.00 -0.01 0.01 -0.02 -0.01 0.04 0.00 0.01 -0.02 -0.01 -0.02 -0.08 -0.01 -0.00 0.03 0.01 -0.07 -0.05 -0.09 0.01 -0.01 0.00 0.05 -0.08 -0.06 -0.06 0.03 0.00 -0.07 0.02 0.12 0.07 0.05 -0.10 0.07 0.00 0.01 0.04 -0.01 0.04 -0.06 -0.05 0.00 -0.12 -0.06 -0.01 0.02 -0.08 -0.00 0.14 -0.01 0.00 -0.03 0.02 0.01 -0.02 0.02 0.03 -0.03 0.07 0.04 0.41 -0.43 0.13 -0.24 0.56 0.09 0.16 0.11 0.21 -0.00 -0.01 0.04 -0.02 0.01 0.01 -0.01 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 -0.04 0.01 -0.00 0.01 0.01 0.01 0.03 0.03 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.04 -0.04 -0.03 0.06 -0.04 -0.01 0.11 0.03 0.04 -0.11 0.00 0.01 -0.03 0.03 0.01 -0.08 -0.01 -0.02 0.05 0.01 0.03 0.14 0.02 0.01 -0.06 -0.02 -0.02 -0.03 -0.08 0.00 0.02 0.00 -0.08 0.16 0.12 0.12 -0.07 -0.01 0.13 -0.04 -0.22 -0.13 -0.10 0.20 -0.13 -0.01 -0.02 -0.05 0.02 -0.08 0.12 0.09 -0.03 0.23 0.11 0.01 -0.04 0.15 0.00 -0.27 0.01 -0.00 0.04 -0.05 -0.02 0.03 -0.05 -0.06 0.05 -0.12 -0.07 0.26 -0.41 0.13 -0.16 0.30 0.13 0.01 0.23 0.14 -0.01 -0.03 -0.01 0.00 0.02 -0.08 -0.02 -0.05 0.06 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.03 0.01 -0.04 -0.04 -0.02 0.03 -0.00 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 0.00 -0.01 -0.03 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.06 0.04 -0.05 -0.01 0.08 0.05 0.02 -0.04 -0.03 -0.03 0.00 -0.00 -0.06 0.01 0.05 0.05 0.03 -0.06 0.03 0.00 0.00 0.01 -0.00 0.02 -0.03 -0.02 0.00 -0.08 -0.04 -0.01 0.02 -0.05 -0.00 0.09 -0.01 -0.00 0.02 0.01 0.01 0.01 0.02 -0.01 0.02 -0.05 -0.02 -0.09 -0.24 0.10 0.03 -0.28 0.19 -0.27 0.40 -0.05 -0.02 -0.14 -0.22 0.08 0.02 -0.37 -0.02 -0.31 0.42 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 0.04 -0.01 0.04 0.03 0.01 -0.01 -0.00 -0.00 0.01 0.00 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 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.07 0.04 -0.06 0.01 -0.08 -0.05 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.08 -0.27 0.11 0.03 -0.29 0.20 -0.29 0.43 -0.04 0.02 0.12 0.25 -0.09 -0.02 0.37 0.02 0.30 -0.41 -0.00 0.01 0.00 0.01 -0.05 -0.00 -0.08 -0.09 0.02 -0.01 0.00 -0.01 0.03 0.05 -0.03 -0.00 0.02 0.05 -0.04 0.05 -0.00 -0.03 0.11 0.11 0.01 -0.06 -0.04 0.02 -0.11 -0.05 0.02 0.03 -0.01 0.01 0.00 0.01 -0.01 0.09 0.01 -0.04 -0.12 -0.00 0.13 0.29 0.00 -0.05 -0.10 -0.00 -0.02 -0.03 0.03 0.00 -0.02 -0.04 -0.04 -0.10 -0.01 0.01 -0.04 -0.03 -0.26 0.02 0.03 0.17 0.09 -0.18 -0.02 -0.04 -0.01 0.01 0.02 -0.02 0.04 0.01 -0.03 -0.26 -0.12 -0.03 0.05 -0.16 -0.00 0.27 -0.02 -0.03 0.19 -0.01 0.02 0.07 0.05 -0.15 0.19 -0.38 -0.21 0.05 0.11 -0.05 -0.01 0.15 -0.09 0.12 -0.18 0.03 0.01 0.06 0.08 -0.03 0.00 0.13 0.01 0.09 -0.14 -0.00 -0.00 -0.00 -0.02 0.04 -0.00 0.02 0.02 -0.00 -0.01 0.02 -0.07 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.04 -0.06 0.00 0.01 0.05 0.23 -0.03 0.01 -0.17 -0.01 -0.02 -0.11 0.01 -0.08 0.00 0.03 -0.05 0.12 0.01 0.02 0.01 0.01 0.06 0.02 -0.05 -0.07 0.01 0.02 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.37 -0.22 0.10 0.39 0.09 0.03 -0.12 0.01 -0.12 -0.02 -0.02 -0.12 -0.38 -0.13 -0.07 -0.04 0.11 -0.21 0.36 0.18 -0.13 -0.07 -0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.05 -0.06 -0.01 -0.01 -0.02 -0.03 0.04 -0.06 0.10 0.05 -0.01 -0.03 0.01 0.00 -0.03 0.02 -0.02 0.03 -0.00 0.00 -0.02 -0.03 0.01 0.00 -0.05 -0.01 -0.02 0.03 0.00 -0.00 -0.00 0.21 -0.29 0.03 0.01 0.06 -0.03 -0.00 0.01 -0.03 0.00 0.04 -0.03 -0.02 0.05 0.03 -0.36 0.46 -0.03 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.02 0.02 -0.04 -0.01 -0.03 0.00 0.01 -0.02 0.05 0.01 -0.01 0.00 0.02 0.08 0.01 -0.08 -0.20 0.01 0.03 0.07 -0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.03 -0.17 -0.10 0.03 0.18 0.09 0.03 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.17 -0.05 -0.03 -0.04 0.05 -0.10 0.16 0.08 -0.06 0.04 0.03 -0.02 0.00 0.03 0.00 -0.04 -0.00 -0.01 -0.10 -0.01 -0.02 -0.07 -0.06 0.12 -0.07 0.21 0.16 -0.04 0.10 -0.06 -0.02 0.12 -0.01 -0.04 0.07 0.01 -0.01 0.04 0.18 -0.01 -0.05 0.28 0.06 0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 0.03 0.00 0.01 -0.00 -0.02 0.03 -0.02 -0.03 0.14 -0.01 0.01 -0.01 0.02 0.01 -0.08 0.00 -0.01 -0.06 -0.01 0.03 0.02 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.23 -0.06 0.05 0.12 0.04 0.45 0.09 0.52 -0.36 -0.09 -0.35 -0.07 -0.01 -0.01 -0.01 0.02 -0.04 0.06 0.03 -0.02 0.20 0.11 -0.02 -0.01 0.13 0.01 -0.19 -0.01 0.00 0.05 -0.00 0.01 0.01 0.02 -0.04 0.03 -0.05 -0.03 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 0.00 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 0.01 -0.05 -0.10 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.05 -0.01 0.02 0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.46 -0.17 0.19 0.59 0.21 -0.08 -0.05 -0.16 0.25 0.06 0.32 -0.14 -0.04 -0.01 0.01 0.04 -0.06 0.13 0.08 -0.03 -0.07 -0.03 -0.00 0.01 -0.00 0.00 0.07 0.01 0.03 0.03 -0.01 0.01 0.01 0.00 -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 -0.00 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.04 -0.07 -0.03 -0.07 -0.02 -0.07 0.01 -0.02 0.00 -0.04 0.00 0.01 -0.05 -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 0.20 0.44 0.11 0.18 0.24 0.12 0.38 -0.01 0.31 0.33 0.13 0.27 0.14 0.01 0.07 0.17 0.07 -0.01 0.08 0.07 -0.08 0.11 0.12 0.03 0.23 0.00 -0.00 0.15 -0.08 -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 -0.00 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.04 -0.08 -0.02 0.07 0.01 0.06 -0.00 0.01 0.02 -0.06 -0.01 0.01 0.03 -0.00 -0.03 -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 0.18 0.31 0.05 0.21 0.40 0.18 -0.28 0.03 -0.15 -0.36 -0.13 -0.33 0.21 0.04 0.12 0.28 0.09 -0.01 0.16 0.17 -0.11 -0.05 -0.09 0.03 -0.13 -0.03 -0.01 -0.12 0.06 0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 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 0.01 0.03 0.05 0.01 -0.04 -0.00 -0.03 0.00 -0.00 -0.00 -0.08 -0.07 -0.02 0.07 0.02 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 -0.09 -0.16 -0.01 -0.12 -0.21 -0.10 0.12 -0.02 0.05 0.15 0.06 0.14 0.25 0.28 0.19 0.40 0.08 -0.06 0.20 0.36 0.01 -0.23 -0.11 -0.20 -0.30 -0.06 0.07 -0.24 0.03 -0.18 -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 -0.01 -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 -0.01 -0.01 0.01 0.03 0.04 0.01 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.05 -0.05 -0.01 -0.10 -0.02 -0.04 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 0.00 0.00 -0.11 -0.19 -0.00 -0.13 -0.14 -0.09 -0.14 0.02 -0.10 -0.08 -0.06 -0.03 0.16 0.19 0.13 0.27 0.05 -0.04 0.14 0.25 0.01 0.31 0.18 0.24 0.43 0.11 -0.09 0.38 -0.05 0.25 0.03 -0.04 0.00 0.00 -0.03 -0.04 0.02 -0.02 -0.02 -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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 0.04 -0.12 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.06 -0.01 -0.02 0.02 -0.00 0.02 0.00 0.03 -0.01 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.00 0.01 0.02 0.00 0.03 0.02 0.02 0.04 0.02 -0.01 0.03 -0.01 0.02 -0.31 0.54 -0.00 -0.02 0.37 0.50 -0.24 0.24 0.25 -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 -0.00 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 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.04 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.46 0.43 0.06 -0.07 -0.32 -0.18 0.19 -0.03 0.65 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 0.03 -0.02 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.02 0.02 -0.01 -0.00 -0.02 -0.05 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.10 -0.06 0.10 -0.11 0.02 -0.11 0.04 -0.04 -0.00 -0.07 0.14 -0.04 0.05 -0.01 0.02 0.02 -0.02 -0.04 -0.02 0.03 0.00 0.03 -0.04 -0.03 0.00 0.00 0.04 -0.02 -0.02 0.37 -0.09 0.03 0.30 0.44 -0.39 -0.43 0.35 -0.00 -0.02 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 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 -0.00 0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.06 0.05 -0.02 -0.00 -0.01 -0.02 0.02 0.03 -0.10 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.27 -0.18 0.25 -0.33 0.29 -0.08 0.23 -0.06 0.09 0.00 0.13 -0.25 0.16 -0.19 0.02 -0.11 -0.07 0.09 0.14 0.05 -0.15 0.01 -0.05 0.11 0.07 -0.08 -0.01 -0.09 0.02 -0.01 0.24 -0.04 0.02 0.14 0.14 -0.24 -0.18 0.16 0.06 0.15 -0.01 0.02 0.05 -0.10 -0.11 -0.01 0.02 0.01 -0.03 -0.06 0.03 0.05 -0.04 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.03 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.01 0.01 -0.01 -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 0.05 -0.05 -0.01 0.00 -0.00 0.00 0.01 -0.05 -0.04 0.02 0.03 0.02 0.12 -0.06 -0.02 0.03 0.10 -0.14 -0.09 0.10 -0.01 0.07 0.03 -0.04 -0.06 -0.00 0.09 -0.04 -0.09 0.07 0.07 0.04 -0.01 -0.08 0.06 0.10 0.05 -0.00 0.00 0.02 0.02 -0.05 -0.03 0.03 0.02 -0.55 0.25 -0.17 -0.17 0.55 0.26 -0.18 0.16 -0.02 0.01 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.02 -0.03 -0.00 0.00 0.00 -0.00 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 -0.03 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.05 0.06 -0.01 -0.09 0.09 -0.04 0.03 0.06 -0.04 -0.03 0.04 0.06 -0.06 -0.09 0.05 -0.03 0.07 0.00 0.02 -0.06 0.03 0.11 -0.06 -0.07 0.01 0.04 0.11 -0.01 -0.04 0.06 0.13 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.05 0.04 0.06 -0.03 0.02 -0.21 -0.20 0.58 0.33 -0.27 0.11 0.43 -0.07 0.25 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.00 -0.02 -0.00 0.00 -0.02 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.01 -0.01 0.01 0.11 -0.04 -0.19 0.18 -0.07 0.07 0.18 -0.11 -0.07 0.10 0.17 -0.17 -0.13 0.06 -0.04 0.11 -0.00 0.04 -0.07 0.06 0.16 -0.19 -0.22 0.05 0.14 0.29 -0.02 -0.13 0.18 0.39 0.04 -0.01 0.00 0.02 0.02 -0.04 -0.03 0.03 0.01 0.03 -0.22 0.13 0.01 -0.21 0.07 0.18 -0.23 -0.05 0.08 0.11 -0.17 -0.15 0.12 -0.02 -0.14 -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 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.04 -0.04 -0.02 -0.01 0.02 -0.03 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 0.00 -0.07 -0.00 -0.01 -0.02 -0.06 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 0.13 0.59 0.29 -0.41 0.31 0.02 0.23 -0.31 0.35 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 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.03 0.00 -0.00 -0.00 0.02 0.03 -0.04 0.05 -0.08 0.00 -0.01 -0.02 -0.04 0.06 0.03 0.02 0.13 -0.24 -0.01 -0.05 -0.11 0.19 0.11 0.11 -0.08 -0.16 -0.07 -0.17 -0.02 0.38 0.00 0.05 0.09 0.31 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.27 0.25 -0.13 0.10 0.12 -0.34 -0.31 0.34 0.06 0.01 0.04 0.01 -0.04 0.03 0.02 -0.01 -0.03 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 -0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.04 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.02 0.03 0.03 -0.00 -0.03 0.02 0.02 -0.03 -0.03 0.02 -0.11 -0.37 -0.16 0.18 -0.26 0.54 0.02 0.39 0.29 0.07 0.11 -0.07 -0.07 -0.06 0.01 0.08 -0.08 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 -0.16 0.09 -0.02 0.11 0.03 -0.04 -0.16 -0.16 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.07 -0.03 -0.14 0.14 -0.09 0.04 0.09 -0.04 -0.07 0.02 0.06 -0.03 -0.12 -0.01 -0.06 0.11 -0.04 0.11 -0.05 0.11 0.17 0.09 -0.17 0.45 0.22 -0.45 -0.04 -0.28 0.05 -0.16 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.24 0.20 -0.11 0.05 -0.08 -0.12 -0.04 0.23 0.16 -0.00 -0.04 -0.04 -0.02 0.02 0.09 -0.10 -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 0.00 -0.00 -0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.04 -0.00 -0.02 0.01 0.04 -0.01 -0.02 -0.01 -0.04 -0.07 -0.04 0.05 -0.05 0.11 -0.01 0.08 0.08 0.00 0.11 -0.18 -0.11 0.13 0.02 0.13 -0.05 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 0.33 -0.21 -0.12 -0.27 0.42 0.40 0.20 0.45 0.00 -0.03 -0.03 -0.04 0.03 0.12 -0.10 -0.08 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 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 -0.00 0.00 0.01 0.00 0.01 0.04 0.03 -0.05 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.03 0.08 0.01 0.01 0.04 -0.07 -0.03 -0.04 0.01 0.01 0.05 -0.07 -0.05 0.03 0.01 0.06 -0.03 -0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.08 0.05 0.02 0.08 -0.09 -0.10 -0.05 -0.11 -0.07 -0.25 -0.01 -0.06 0.06 0.66 -0.44 -0.41 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.07 0.03 0.01 0.02 -0.01 -0.00 0.02 -0.03 -0.01 0.06 0.02 -0.02 0.03 0.01 0.01 0.01 -0.03 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.10 0.08 0.18 -0.15 -0.02 -0.08 -0.05 0.03 -0.04 0.05 -0.05 0.18 0.28 -0.28 0.05 -0.19 -0.09 0.11 0.19 -0.00 -0.28 -0.13 -0.27 0.25 0.19 -0.03 -0.04 -0.24 0.16 0.19 -0.03 0.02 -0.00 -0.01 0.00 0.03 0.01 -0.02 -0.01 -0.23 -0.05 0.02 -0.10 0.01 0.27 0.17 -0.12 0.01 -0.02 -0.06 0.03 0.01 -0.00 0.14 -0.06 -0.09 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.04 -0.04 -0.03 0.01 0.00 -0.03 -0.00 0.02 0.03 0.02 -0.01 -0.01 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 0.01 0.00 -0.00 0.00 -0.19 0.15 0.42 -0.31 0.27 -0.11 -0.12 0.11 0.13 -0.03 -0.15 0.19 -0.31 0.22 -0.08 0.20 0.05 -0.03 -0.22 0.01 0.32 -0.13 -0.14 0.04 0.06 0.11 -0.01 -0.10 0.10 0.17 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.09 0.02 -0.01 0.03 -0.01 -0.09 -0.05 0.05 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.01 -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 0.01 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.07 -0.03 -0.01 0.01 0.01 0.04 -0.01 -0.06 0.01 -0.08 -0.07 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.14 -0.24 0.16 -0.07 0.07 -0.27 0.32 0.54 -0.19 -0.41 0.34 0.04 -0.04 0.01 -0.02 -0.02 0.02 0.05 0.03 -0.03 -0.07 -0.11 0.08 0.09 0.02 -0.01 -0.11 0.07 0.09 0.01 -0.02 -0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 -0.34 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.10 -0.15 -0.01 0.03 0.05 0.00 -0.00 -0.03 0.08 -0.07 0.60 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -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 0.10 -0.31 -0.38 0.15 -0.15 0.10 -0.01 0.15 0.29 -0.03 -0.12 0.13 0.02 0.01 0.01 -0.10 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.08 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.02 0.03 -0.03 -0.04 0.03 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 0.01 -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 0.04 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.44 0.18 0.33 0.49 -0.21 -0.35 -0.05 0.07 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.01 -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 -0.22 0.15 0.03 -0.09 0.11 0.24 0.17 -0.18 -0.17 -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 0.01 -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 -0.05 -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 -0.03 0.02 -0.02 -0.01 -0.00 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 0.34 -0.40 -0.23 0.06 -0.01 0.60 0.14 0.50 -0.19 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 0.00 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 -0.03 -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 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.20 0.12 -0.52 -0.15 0.54 0.30 0.36 -0.25 0.27 -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 -0.02 -0.03 0.03 0.01 0.01 -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 0.00 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 0.03 -0.03 -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 0.00 -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 -0.05 -0.09 0.72 -0.53 0.17 -0.21 0.24 0.24 -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 0.00 -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 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.05 -0.03 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.28 -0.51 0.60 0.11 0.22 -0.25 -0.24 0.32 0.08 -0.02 0.02 -0.05 -0.06 -0.00 -0.02 0.04 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 0.00 -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 -0.01 0.03 -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 0.01 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 0.04 0.07 -0.08 -0.01 -0.03 0.03 0.03 -0.04 0.63 -0.19 0.12 -0.36 -0.45 -0.02 -0.14 0.30 0.30 -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 0.01 -0.00 -0.03 -0.05 0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.28 -0.19 0.22 0.08 0.05 -0.22 0.23 0.74 -0.30 0.11 -0.15 -0.07 -0.01 -0.01 0.02 -0.02 0.06 0.03 -0.03 0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.14 -0.04 -0.12 0.04 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 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.02 0.00 0.02 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.49 -0.33 0.38 0.17 0.09 -0.44 -0.12 -0.40 0.16 -0.06 0.08 0.04 -0.02 -0.02 0.06 -0.03 0.11 0.06 -0.09 0.06 -0.07 -0.03 0.03 0.02 -0.00 -0.00 -0.03 0.04 0.13 -0.05 -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 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.05 0.03 -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 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.06 -0.07 0.63 0.68 -0.22 0.25 -0.05 -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 0.00 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 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 0.03 -0.04 -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 0.05 -0.03 0.03 -0.04 -0.02 0.10 -0.02 -0.07 0.03 0.07 -0.08 -0.04 0.07 0.05 -0.19 0.04 -0.17 -0.09 0.00 -0.00 0.01 -0.43 0.49 0.27 0.07 -0.02 0.60 0.03 0.06 -0.04 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -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 -0.00 -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 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 -0.07 0.01 -0.01 -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 -0.20 0.13 -0.15 0.05 0.03 -0.13 -0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.23 -0.15 0.60 -0.13 0.51 0.27 -0.01 0.00 -0.02 -0.12 0.14 0.08 0.03 -0.01 0.23 -0.02 -0.06 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.02 -0.02 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 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.08 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 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.01 -0.01 0.04 0.06 0.18 -0.07 0.09 -0.12 -0.06 -0.02 -0.02 0.06 -0.01 0.05 0.03 0.01 -0.00 0.00 -0.19 0.21 0.14 -0.05 -0.01 -0.43 0.22 0.71 -0.26 -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 -0.01 -0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.06 -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 -0.10 0.06 -0.07 0.18 0.09 -0.45 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.08 -0.03 0.18 0.08 -0.34 -0.20 0.52 -0.34 0.38 -0.01 0.02 0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.03 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.33 -0.22 0.25 -0.25 -0.13 0.60 -0.01 -0.02 0.01 -0.02 0.02 0.01 -0.14 -0.08 0.34 0.00 -0.01 -0.01 0.30 -0.20 0.22 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -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 -0.01 -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 -0.00 -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 -0.09 -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 0.00 -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 0.65 -0.20 0.12 0.43 0.55 0.03 0.03 -0.11 -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 0.00 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 -0.06 -0.04 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.01 -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 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.31 0.58 0.67 0.13 0.23 0.09 0.09 -0.14 0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.05 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 0.01 -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 0.02 -0.22 0.22 -0.08 0.09 0.63 0.67 -0.18 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 0.00 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 -0.07 -0.02 -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 -0.00 -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 -0.01 0.07 0.20 -0.09 -0.57 0.67 0.37 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.09 0.05 0.01 -0.00 0.04 0.03 0.08 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.02 0.02 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 -0.00 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 0.05 0.02 -0.08 -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 -0.01 -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 0.23 0.41 -0.18 -0.03 -0.08 -0.46 -0.43 0.58 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.08 -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 -0.00 -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 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.21 0.05 -0.04 0.27 0.31 0.01 -0.27 0.59 0.60 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 30.97376 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 299.06894 4336.72822 5797.85020 7320.57151 0.99731 -0.06519 0.03343 0.06486 0.99784 0.01079 -0.03406 -0.00859 0.99938 asymmetric 1 0.01997 0.01494 0.01183 0.41615 0.31128 0.24653 778347.5 36.53 65.73 73.81 87.85 105.32 115.19 126.96 133.81 151.49 155.87 173.06 190.15 204.18 218.23 233.58 244.10 282.32 315.49 328.19 337.03 374.67 412.09 433.00 474.05 504.93 528.89 571.01 608.35 635.73 653.25 700.80 733.03 759.07 799.54 901.04 982.37 1016.14 1069.70 1130.76 1143.45 1148.23 1181.12 1203.76 1369.65 1402.94 1420.83 1475.69 1487.08 1506.16 1522.98 1544.36 1567.59 1581.59 1605.48 1681.37 1689.68 1692.40 1717.35 1720.48 1748.41 1778.03 1789.22 1882.30 1929.96 1987.03 2006.57 2025.53 2029.05 2031.98 2098.30 2109.05 2116.57 2119.61 2123.68 2124.73 2126.85 2128.69 2130.96 2134.10 2134.91 2138.19 2142.83 2157.35 2183.35 2351.73 2467.04 4355.56 4360.65 4367.04 4398.31 4400.51 4404.95 4414.84 4444.79 4449.81 4452.31 4458.98 4465.46 4493.76 4525.22 4530.46 4533.77 4538.28 4549.39 4557.75 0.296457 0.319072 0.320016 0.243550 -1625.058776 -1625.036161 -1625.035217 -1625.111683 200.221 78.614 160.935 0.000 0.000 0.000 0.889 2.981 42.983 0.889 2.981 33.576 198.443 72.652 84.376 1 0.593 1.985 6.160 2 0.595 1.979 4.996 3 0.596 1.977 4.767 4 0.597 1.973 4.423 5 0.599 1.967 4.065 6 0.600 1.963 3.889 7 0.601 1.957 3.699 8 0.602 1.954 3.596 9 0.605 1.945 3.354 10 0.606 1.943 3.299 11 0.609 1.932 3.096 12 0.612 1.921 2.914 13 0.615 1.911 2.778 14 0.619 1.901 2.651 15 0.622 1.889 2.522 16 0.625 1.880 2.439 17 0.636 1.845 2.168 18 0.647 1.812 1.965 19 0.651 1.798 1.894 20 0.654 1.788 1.846 21 0.668 1.745 1.659 22 0.684 1.699 1.495 23 0.693 1.672 1.412 24 0.712 1.617 1.263 25 0.728 1.573 1.162 26 0.740 1.539 1.090 27 0.763 1.477 0.974 28 0.785 1.421 0.882 29 0.802 1.379 0.821 30 0.812 1.352 0.784 31 0.843 1.279 0.691 32 0.865 1.229 0.635 33 0.883 1.189 0.593 34 0.911 1.127 0.532 0.216419e+25 24.335296 56.034089 0.219206e+10 9.340852 21.508107 0.100000e+01 0.000000 0.000000 0.203288e+09 8.308111 19.130132 0.485660e+07 6.686333 15.395850 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5834 5.3813 -3.8262 7.5126 -138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069 -15.3416 13.4683 1.8733 3.2197 12.7028 -2.1069 -62.7630 26.7023 -11.1043 -5.7690 52.9877 8.5248 28.7324 4.3933 -15.5915 -9.7426 -3412.9707 -2190.1396 -1158.1995 102.4283 55.7202 36.7585 1.6974 64.7709 -12.8463 -909.4020 -698.8884 -548.4937 -31.1456 -33.5008 1.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3552331 2.128E-9 5.15E-6 0.2964569 0.3190718 -1625.0361613 -1625.0352171 -1625.1116827 -8.5504187,9.2609771,-0.7105584,3.5183265,10.4735129,-3.4303249 C01 [X(C10H19Cl1N1O5P1)] -1.6477787 1.8572025 -1.6036718 -0.4339577 -0.2204652 0.2381119 -0.3251026 -0.433971 0.2436967 0.2694767 0.1280124 -0.2462268 3.6296222 0.3033763 -0.3787945 0.1182175 3.1852713 0.0387368 0.379067 -0.2694322 3.1649905 -2.2469724 -0.6834381 0.3265559 -0.8955325 -1.2381442 0.275477 0.3157821 0.0857782 -0.9008918 -0.7403544 0.1832597 -0.3169191 0.1380961 -0.8825074 -0.3784797 -0.4511768 0.1588763 -1.9637444 -0.8930299 0.1372264 0.0459014 0.0864803 -1.7219383 0.6762448 0.0219889 0.6807569 -1.2348348 -0.8071714 0.0516204 0.0122823 -0.0065423 -0.9485149 -0.2343658 -0.2847028 -0.1110705 -2.0156194 -1.3720976 0.2532195 0.0927938 0.33869 -1.2851496 -0.0574246 -0.0819948 0.0366689 -0.9360433 -0.7105991 0.1751538 -0.3843077 0.3225655 -1.18489 0.4774049 -0.4016213 0.1967524 -1.0982218 0.3738318 -0.0090275 0.0167121 0.0234182 0.7566765 0.0587676 -0.0876943 0.1964153 0.1844398 0.4607479 0.1194222 0.1643336 0.1139739 0.1659785 0.0645088 0.3009993 -0.0028537 0.7038641 0.7131516 -0.5792972 0.7213008 -0.7427673 1.5328154 -0.1001134 0.8673863 -0.4910906 2.2468924 -0.0396564 -0.0259363 -0.0209538 -0.0056258 -0.0216784 0.0129272 0.0316742 -0.0278025 0.1104993 -0.0549537 -0.0612828 -0.0468664 -0.0633017 0.1025021 -0.0184641 -0.0176302 0.0289344 0.0111498 0.241523 0.4035769 -0.2899138 0.6085774 0.1310484 -0.544131 -0.368108 -0.2959582 0.0719468 0.8761944 0.1642056 -0.4566959 0.4475047 0.8498034 -0.0243845 -0.8282307 0.0757152 0.5005848 -0.1027748 0.1123762 0.1235613 -0.0364335 -0.1977464 -0.0241102 0.1423945 -0.138366 -0.0030322 0.4229822 -0.363166 0.1702679 -0.2023231 0.9580491 -0.303626 0.0745684 -0.1406427 0.3536559 0.3653829 -0.029193 0.1414047 -0.0686362 0.3002522 -0.2665872 0.1732474 -0.0937921 1.1023314 -0.0929713 0.0642425 -0.0849816 0.0344131 -0.026658 0.0259482 -0.1248204 0.0339518 0.0597148 0.0598298 -0.0228323 0.0420566 -0.045937 0.0018032 0.0296373 0.0913396 -0.0532613 -0.0741095 0.0197355 -0.0723633 0.0047988 -0.0804659 -0.0707171 0.1226093 -0.0279806 0.0832692 -0.029712 -0.0089962 0.0564511 0.0290929 0.0686841 -0.0085718 -0.1084785 -0.0101884 -0.0579667 0.0138178 0.0473608 -0.044932 0.0361996 -0.0303893 0.0842473 0.0002808 0.0735892 0.0317804 -0.1653999 0.0727871 0.0114135 0.0377938 0.0255496 -0.1957596 -0.0734824 0.0241371 -0.0966185 0.0682173 -0.0819038 0.0180248 -0.0648353 0.0648822 0.0522483 0.0520417 -0.0914038 0.0562151 0.0396895 -0.0270706 0.075996 0.03295 0.1190985 -0.0666316 -0.0686085 0.0734167 -0.0791471 0.0675093 0.0174417 -0.0020451 -0.0783551 -0.0271831 0.0999924 -0.0475986 -0.0977243 -0.0349713 -0.1711396 0.0394986 -0.0248311 -0.0047446 -0.0661348 -0.0879813 0.0936571 0.0412918 0.1155838 0.0238641 0.1335965 0.0034737 -0.0245606 0.0739917 0.0344786 -0.0205999 0.0124981 -0.0306672 -0.0939891 -0.0048632 0.0458824 -0.0391269 0.0821032 0.0563388 -0.06258 -0.0494735 -0.006604 0.0974094 0.0435668 -0.0990331 0.0480629 -0.0601071 0.0169345 0.0168843 0.0605546 0.0529074 0.0794094 0.0916347 0.028566 -0.0742569 0.0289376 -0.0401651 -0.0096263 -0.0264267 -0.106879 -0.0196769 -0.0834232 0.0438976 -0.0598672 -0.0587184 -0.0051898 0.0248185 -0.0409069 0.0051796 0.1096286 0.0535847 -0.0036179 0.0809378 0.0149038 0.0137152 0.0764255 0.0618027 0.0982105 -0.0284878 -0.1105471 0.0511937 -0.0726232 0.0483053 0.0997133 0.0609949 0.0134992 0.0065592 0.0047633 0.0397831 -0.1046419 0.0103403 -0.0860027 -0.00639 0.0732468 -0.0301503 0.0028844 -0.0041502 0.1090873 0.0435243 0.0223444 0.0428106 -0.0192641 -0.0816475 -0.0084797 -0.0373277 -0.0290987 229.5650542|-5.5868208|239.1456632|-9.6527389|-5.0951473|227.6623142 -0.000005172 0.000005273 -0.000000791 -0.000003747 -0.000005225 0.000021449 -0.000003961 0.000002366 0.000003700 -0.000000214 0.000001186 -0.000002881 0.000017129 0.000005060 0.000008791 -0.000001241 -0.000007118 0.000000942 -0.000000817 -0.000002905 0.000006661 -0.000011248 -0.000000482 0.000000261 0.000003634 -0.000001688 -0.000006132 0.000006456 -0.000002201 -0.000004558 0.000004301 0.000007628 -0.000006181 -0.000000090 0.000001842 -0.000003001 0.000002159 0.000000374 -0.000006806 -0.000000191 0.000000607 -0.000002992 -0.000003229 0.000000019 0.000006540 0.000000288 -0.000001090 0.000004828 -0.000003573 -0.000008186 -0.000004939 -0.000005167 0.000005432 -0.000003959 0.000003326 0.000003859 -0.000009768 -0.000004847 0.000003711 -0.000007098 0.000004658 -0.000001084 -0.000005386 0.000001404 -0.000000787 -0.000000162 0.000001934 -0.000002342 -0.000005301 0.000000259 0.000001376 -0.000007814 0.000000384 0.000001232 -0.000003399 0.000002363 0.000001337 -0.000009016 0.000004218 -0.000001401 -0.000005693 0.000000888 0.000001606 -0.000004811 0.000000717 -0.000003244 0.000007788 -0.000002673 -0.000000552 0.000008447 -0.000002359 0.000000621 0.000007509 0.000003151 -0.000002732 0.000000644 0.000003090 -0.000004717 0.000001473 0.000006416 -0.000004993 0.000002681 -0.000005056 0.000002437 0.000008738 -0.000007623 0.000002974 0.000006895 -0.000005564 0.000001808 0.000003342 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.3269,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5271,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4816,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.327,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5272,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4815,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosphamidon_E CONF65 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1881.1146311356 37 37 37 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 -0.0475478544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150844 0.000000 3.976851 1.628647 0.000000 3.187090 4.169187 3.661646 0.000000 6.377129 1.582035 2.470089 5.197323 0.000000 5.186926 1.593361 2.557959 3.272878 2.512569 0.000000 5.618001 1.481433 2.621263 5.129654 2.570099 2.608858 0.000000 3.667451 4.207548 3.172549 2.276669 4.680854 3.846450 5.492180 0.000000 4.888042 5.077440 4.367005 2.741794 5.336938 4.361767 6.452410 1.473706 0.000000 4.056126 4.543988 3.210617 3.641657 4.746714 4.657274 5.797278 1.472718 2.508572 0.000000 2.728926 3.764077 2.840355 1.237620 4.669974 3.300994 4.835661 1.345159 2.421074 2.499330 0.000000 5.954674 4.707713 4.441139 3.400013 4.657564 3.843447 6.144084 2.490244 1.526566 3.356701 3.253414 0.000000 4.145486 5.946237 4.488706 4.436860 6.228146 6.064991 7.096173 2.494947 3.283340 1.526895 3.372267 4.468627 0.000000 1.758848 3.536763 2.321474 2.360274 4.663477 3.627707 4.274197 2.455702 3.812778 2.910593 1.511607 4.590923 3.617128 0.000000 2.702666 2.686666 1.402169 3.358418 3.832268 3.330884 3.228570 3.242365 4.622720 3.354186 2.534194 5.090982 4.274408 1.335311 0.000000 3.209909 3.419748 2.428692 4.696862 4.546050 4.401934 3.356872 4.668080 6.084107 4.557200 3.954050 6.556957 5.264206 2.553355 1.487314 0.000000 6.703232 2.673125 3.041461 5.164940 1.457706 3.021096 3.938044 4.209132 4.568077 4.205567 4.587033 3.697966 5.700889 4.947550 4.411903 5.391747 0.000000 5.160560 2.671203 3.551422 3.210897 3.857553 1.458448 3.074259 4.571350 5.031164 5.606153 3.679820 4.682902 6.867531 3.948369 3.853880 4.774607 4.470974 0.000000 5.421448 5.924665 5.065450 3.708536 6.031096 5.355977 7.323723 2.078316 1.091503 2.543984 3.246186 2.167753 2.928402 4.491298 5.303341 6.706048 5.118032 6.102337 0.000000 4.813647 5.591615 4.964342 2.406775 6.058427 4.666001 6.872560 2.090242 1.089873 3.342190 2.538056 2.165080 3.882128 4.014677 5.015346 6.465205 5.418077 5.028972 1.760375 0.000000 5.125272 4.750897 3.626708 4.308224 4.595382 4.856027 6.105678 2.071503 2.574678 1.092562 3.279281 3.037205 2.167481 3.853090 4.118258 5.315631 3.759732 5.974786 2.418260 3.598845 0.000000 3.810060 3.933307 2.439026 3.889380 4.195135 4.387128 5.056120 2.102902 3.377731 1.086607 2.666315 4.016974 2.161272 2.534346 2.586858 3.636713 3.927460 5.382444 3.584913 4.169622 1.748253 0.000000 6.335368 4.537173 4.247447 4.131471 4.159766 3.983674 6.014823 2.774123 2.173904 3.174785 3.713387 1.092765 4.398578 4.836535 5.107307 6.501880 2.983212 5.084652 2.512496 3.076239 2.554243 3.731733 0.000000 6.852473 5.690429 5.525191 4.143769 5.559732 4.699556 7.107403 3.428135 2.158610 4.277409 4.183196 1.094048 5.215549 5.593970 6.162638 7.635506 4.510760 5.414460 2.508715 2.488795 3.873136 5.032931 1.770167 0.000000 5.785582 4.039722 4.075642 2.980386 4.155537 2.936971 5.404234 2.754678 2.168354 3.820528 3.073080 1.092122 5.068068 4.353007 4.758288 6.204001 3.439607 3.679115 3.074814 2.521948 3.675916 4.263719 1.774359 1.773650 0.000000 4.768118 6.656195 5.311423 4.637568 6.891750 6.558401 7.886870 2.757420 3.049801 2.178664 3.764063 4.334347 1.093318 4.334133 5.148434 6.239485 6.205613 7.309654 2.407144 3.534985 2.537072 3.076020 4.379889 4.884365 5.082081 0.000000 4.880119 6.426645 4.922367 5.451309 6.543584 6.754747 7.532089 3.430849 4.202136 2.159127 4.324475 5.229458 1.094000 4.365120 4.786988 5.582123 5.996237 7.668188 3.740132 4.899792 2.489347 2.496463 4.966022 5.966243 5.874418 1.770904 0.000000 3.310626 6.079088 4.559584 4.262548 6.609622 6.209275 7.081473 2.789455 3.772141 2.169581 3.248672 5.080426 1.093239 3.207694 4.006272 4.858792 6.291737 6.828224 3.602194 4.141398 3.075801 2.507645 5.160108 5.863154 5.529556 1.772865 1.772949 0.000000 3.960124 3.741765 2.647496 5.459388 4.536763 4.955858 3.727021 5.005560 6.436835 4.574868 4.555342 6.870157 5.235264 3.236396 2.114534 1.094726 5.331297 5.559609 6.937875 6.962951 5.219498 3.537890 6.648641 7.962976 6.627818 6.283331 5.340057 4.939432 0.000000 3.952614 3.181385 2.734016 5.080738 4.412788 4.231790 2.668683 5.351674 6.686643 5.393946 4.529288 6.979014 6.243312 3.251221 2.125366 1.093652 5.493114 4.454961 7.411574 7.030606 6.072503 4.486268 6.935754 8.043430 6.475478 7.187932 6.594331 5.880275 1.764931 0.000000 2.737356 4.404761 3.366707 4.925227 5.600391 5.205059 4.294777 5.061231 6.494604 4.980250 4.250834 7.161768 5.416128 2.744343 2.147180 1.088040 6.386686 5.378003 7.074102 6.755226 5.867314 4.150963 7.207032 8.215696 6.847027 6.368646 5.752426 4.805996 1.778755 1.777078 0.000000 6.889346 2.981998 3.549097 4.861172 2.093561 2.734701 4.288513 4.168081 4.227754 4.489129 4.515143 3.098078 5.992255 5.151470 4.825797 5.955404 1.089400 4.087165 4.870923 4.968813 4.042046 4.421472 2.540378 3.780171 2.693108 6.346347 6.434261 6.584048 6.061204 6.019821 6.899092 0.000000 6.076293 2.930808 2.676472 4.781823 2.097012 3.335589 4.292410 3.432008 3.916018 3.197519 4.006573 3.326359 4.661076 4.361881 3.940850 4.998878 1.090223 4.769066 4.342617 4.862705 2.713762 2.948509 2.540033 4.238155 3.320417 5.192234 4.913959 5.301561 4.875300 5.313156 5.924988 1.795894 0.000000 7.691001 3.528975 3.937543 6.241836 2.039005 4.012074 4.603466 5.152475 5.436334 4.967537 5.632030 4.485240 6.398089 5.945705 5.326418 6.170869 1.088031 5.439166 5.860480 6.340295 4.369866 4.674391 3.627276 5.174250 4.335268 6.893295 6.550006 7.071295 5.965551 6.242073 7.198054 1.787676 1.786428 0.000000 5.986520 2.966624 4.161950 4.284521 4.071933 2.094438 2.912851 5.606592 6.078010 6.556090 4.724496 5.613002 7.852605 4.826019 4.524430 5.202386 4.898918 1.090691 7.142328 6.100549 6.883926 6.236455 5.931923 6.306201 4.578044 8.342845 8.603039 7.808322 5.961027 4.664545 5.839410 4.549596 5.372034 5.751835 0.000000 4.258782 2.939621 3.410861 2.790823 4.366752 2.104285 3.191846 4.391420 5.056633 5.419124 3.269919 5.036196 6.529602 3.282848 3.304919 4.138880 5.038794 1.089532 6.107052 4.968982 5.974596 5.146949 5.494704 5.835513 4.143238 7.021015 7.354825 6.325941 5.052933 3.869975 4.576882 4.799890 5.143456 6.056141 1.794874 0.000000 5.567554 3.532496 4.297479 3.073617 4.504065 2.038143 4.117673 4.611484 4.760969 5.822748 3.810208 4.327428 7.043635 4.432159 4.600717 5.669520 4.833241 1.087440 5.849267 4.602333 6.132215 5.797527 4.903943 4.883619 3.276663 7.329327 7.922748 7.052376 6.461380 5.453789 6.211435 4.228329 5.122629 5.800734 1.789224 1.781285 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2928,-2.4709,.5528;2.271,-.2177,-.2382;.8299,-.5109,-.938;-1.2045,.1303,2.0382;2.8094,.9498,-1.1602;1.9237,.4911,1.146;3.1738,-1.3897,-.1603;-1.7098,1.1146,.0484;-1.9721,2.404,.7121;-1.9296,1.0618,-1.4068;-1.333,.0708,.8087;-.7159,3.2651,.8157;-3.3867,.7844,-1.7691;-1.0882,-1.2596,.1342;-.0191,-1.5748,-.6012;.3553,-2.8766,-1.2154;2.1126,2.2196,-1.3246;1.9642,-.226,2.4153;-2.7436,2.9155,.1337;-2.3813,2.2027,1.702;-1.6107,2.0263,-1.809;-1.2795,.3101,-1.8463;-.321,3.5057,-.1744;-.9512,4.2044,1.325;.0603,2.7487,1.3845;-4.0551,1.5353,-1.3392;-3.5089,.8026,-2.8561;-3.695,-.1994,-1.4054;.4406,-2.7481,-2.2992;1.3328,-3.1966,-.844;-.3771,-3.6531,-1.0046;2.0979,2.7561,-.3766;1.1003,2.0437,-1.6891;2.6872,2.7733,-2.0642;2.9854,-.5484,2.6221;1.2857,-1.0782,2.3943;1.633,.4906,3.1633; 0.4161527 0.3112777 0.2465301 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= 526 RedAO= T EigKep= 2.09D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35523310082 -1625.35523310 1 1.620395461553e+03 -7.594129664994e+03 2.467307643503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT256.399S Sun Sep 8 20:08:34 2024 -101.56706 -77.21465 -19.17961 -19.17056 -19.16535 -19.10675 -19.10108 -14.35508 -10.29158 -10.26673 -10.24481 -10.22942 -10.22476 -10.20744 -10.20230 -10.17479 -10.16009 -10.15741 -9.48146 -7.24623 -7.23618 -7.23592 -6.69437 -4.85691 -4.85644 -4.85503 -1.12289 -1.06739 -1.05225 -1.05059 -0.99169 -0.94749 -0.88859 -0.79469 -0.77287 -0.75531 -0.73547 -0.71726 -0.71068 -0.65698 -0.64367 -0.62962 -0.58064 -0.55335 -0.53606 -0.53128 -0.50515 -0.49688 -0.48946 -0.48072 -0.47116 -0.46485 -0.45245 -0.45107 -0.44727 -0.44049 -0.43320 -0.42859 -0.41817 -0.40854 -0.40135 -0.39542 -0.38557 -0.38134 -0.37705 -0.37061 -0.36871 -0.36227 -0.35767 -0.35372 -0.34762 -0.34615 -0.33083 -0.32828 -0.32352 -0.31069 -0.28096 -0.25739 -0.25383 -0.03287 -0.01024 -0.00176 0.00844 0.01167 0.01902 0.02446 0.03159 0.03428 0.03961 0.04180 0.04595 0.04698 0.05660 0.05877 0.06184 0.06715 0.06977 0.07151 0.07357 0.08267 0.08633 0.09130 0.09461 0.09701 0.09902 0.10212 0.10438 0.10827 0.11053 0.11418 0.11563 0.11718 0.12203 0.12618 0.13130 0.13406 0.13639 0.14166 0.14287 0.15245 0.15617 0.15816 0.16130 0.16356 0.16817 0.17435 0.17630 0.17874 0.18223 0.18391 0.18871 0.19082 0.19462 0.19595 0.19966 0.20076 0.20850 0.21133 0.21498 0.21917 0.22525 0.22581 0.22847 0.23050 0.23377 0.24090 0.24666 0.25231 0.25545 0.25780 0.26656 0.26941 0.27102 0.27379 0.27911 0.27982 0.28483 0.28566 0.28784 0.29477 0.30078 0.30384 0.31352 0.31723 0.32036 0.32652 0.33077 0.33249 0.33388 0.33765 0.34475 0.34787 0.35200 0.35714 0.35991 0.37018 0.37558 0.37678 0.38552 0.39070 0.40075 0.40968 0.41146 0.41729 0.42500 0.42880 0.43331 0.44577 0.45159 0.45955 0.46283 0.46984 0.48018 0.48146 0.49191 0.49315 0.50360 0.50915 0.51439 0.51919 0.52566 0.54018 0.54389 0.56035 0.56416 0.56762 0.57720 0.58362 0.58893 0.59472 0.60410 0.61080 0.61626 0.62298 0.63251 0.63579 0.64324 0.64678 0.65967 0.66432 0.66644 0.67404 0.67749 0.68529 0.69155 0.69949 0.70925 0.71518 0.71805 0.72872 0.73271 0.73680 0.74443 0.74720 0.75332 0.75966 0.76260 0.77189 0.78203 0.79111 0.79548 0.80980 0.81983 0.82862 0.84292 0.86018 0.87950 0.88327 0.88695 0.90760 0.92471 0.92607 0.93435 0.94111 0.94979 0.95995 0.96818 0.98639 0.99485 1.00665 1.01172 1.02639 1.05180 1.05851 1.06295 1.07681 1.08766 1.10682 1.11468 1.12225 1.13475 1.13735 1.15199 1.17058 1.18146 1.18944 1.19841 1.20233 1.21763 1.23251 1.23647 1.24542 1.24682 1.26721 1.27532 1.28374 1.29273 1.30589 1.32726 1.33155 1.34039 1.36124 1.37039 1.38601 1.39469 1.40443 1.42102 1.43334 1.45761 1.46895 1.47025 1.47917 1.49087 1.49578 1.49874 1.51039 1.53034 1.53879 1.54527 1.55249 1.55895 1.56478 1.57129 1.57981 1.58485 1.59273 1.59995 1.60848 1.61122 1.61518 1.62205 1.62923 1.64052 1.65710 1.66234 1.66359 1.67852 1.69269 1.69826 1.70444 1.70634 1.72276 1.73311 1.74014 1.74799 1.75681 1.77152 1.77848 1.78385 1.79450 1.80534 1.81676 1.82379 1.83103 1.84137 1.85382 1.86303 1.86860 1.87338 1.89896 1.92269 1.93248 1.93872 1.94832 1.96339 1.98219 1.98627 2.02538 2.02688 2.05082 2.06612 2.09455 2.10874 2.11684 2.14680 2.15633 2.16752 2.18479 2.19583 2.20427 2.21309 2.21947 2.23485 2.25119 2.27206 2.28666 2.30790 2.31962 2.35102 2.36366 2.37152 2.38530 2.41028 2.44308 2.44851 2.46378 2.46413 2.47703 2.49777 2.50705 2.51398 2.52287 2.52588 2.53199 2.53819 2.54593 2.55382 2.55484 2.56963 2.57482 2.58705 2.59091 2.60422 2.61063 2.62961 2.63823 2.65488 2.66188 2.67130 2.68225 2.69766 2.70015 2.70935 2.71424 2.73730 2.74692 2.77968 2.78161 2.78911 2.80083 2.80519 2.82157 2.84774 2.86681 2.87805 2.88574 2.89360 2.90339 2.91357 2.92437 2.92752 2.93585 2.94406 2.96117 2.96593 2.97240 2.98401 3.02287 3.02530 3.03664 3.06435 3.08064 3.08726 3.09457 3.11334 3.11797 3.13756 3.15948 3.22579 3.22803 3.27170 3.31478 3.32630 3.36062 3.42386 3.44082 3.45000 3.51773 3.52382 3.60154 3.63301 3.69365 3.78502 3.79432 3.80231 3.80513 3.81182 3.82602 3.82686 3.82808 3.83054 3.83580 3.85749 3.88097 3.90420 3.98406 4.02136 4.04934 4.05590 4.18872 4.24793 4.26030 4.28196 4.86892 4.96220 5.00969 5.02552 5.05809 5.08034 5.08703 5.12775 5.16433 5.19832 5.22763 5.26654 5.30502 5.45798 5.48947 5.62659 5.80781 7.34812 9.80639 13.97843 14.02442 14.14708 23.59727 23.85328 23.89998 23.91037 23.92705 23.93771 23.97180 23.99196 24.01364 24.19460 25.94513 26.20019 26.69904 35.56180 49.89970 49.90660 49.93994 49.95733 50.03933 163.45608 215.80529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.542856 0.381756 -0.153888 -0.333230 -0.214914 -0.245279 -0.218005 0.281145 -0.196054 -0.118379 -1.003209 -0.432041 -0.626634 1.247964 -0.830057 -0.844771 -0.370116 -0.305437 0.175780 0.182472 0.182472 0.187958 0.145864 0.160256 0.166997 0.160967 0.162403 0.161836 0.198119 0.199686 0.183903 0.204820 0.197872 0.189135 0.191183 0.198552 0.188016 -0.00000 -3.5834 5.3813 -3.8262 7.5126 -138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069 -15.3416 13.4683 1.8733 3.2197 12.7028 -2.1069 -62.7630 26.7023 -11.1043 -5.7690 52.9877 8.5248 28.7324 4.3933 -15.5915 -9.7426 -3412.9707 -2190.1396 -1158.1995 102.4283 55.7202 36.7585 1.6974 64.7709 -12.8463 -909.4020 -698.8884 -548.4937 -31.1456 -33.5008 1.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Phosphamidon_E CONF65 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3552331 RMSD=3.048e-09 Dipole=-1.6477788,1.8572024,-1.6036717 Quadrupole=-8.5504178,9.2609766,-0.7105589,3.5183264,10.4735125,-3.4303252 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.1379914782 -2.2527800839 1.2370772392 0 2.2252939275 -0.177827767 -0.5482807896 0 0.7046140992 -0.5715443459 -0.9784108584 0 -0.8957512291 0.5464819458 2.1194104516 0 2.6056985081 0.8249025112 -1.7113196427 0 2.0662568156 0.7443411754 0.7413356006 0 3.1508612196 -1.3269498897 -0.4160446934 0 -1.6971326394 1.2033964832 0.0922269841 0 -1.8852764541 2.5834473444 0.5737570129 0 -2.1212635694 0.9203540027 -1.2894022575 0 -1.1972087112 0.2922945343 0.9462887573 0 -0.6427500417 3.443689766 0.3580849798 0 -3.6099494835 0.5961750626 -1.3900598445 0 -1.027299083 -1.1298938813 0.4631037561 0 -0.0685044909 -1.5637443681 -0.3588101322 0 0.2377466631 -2.9487127177 -0.806219153 0 1.869982502 2.055777938 -1.9731862312 0 2.3002197642 0.2387228949 2.0891791416 0 -2.740417577 3.000078454 0.0384706986 0 -2.1454043235 2.5446814889 1.6314214123 0 -1.8803603403 1.8067536042 -1.8809713411 0 -1.5271495876 0.1049144493 -1.6928895103 0 -0.3973812965 3.5212639966 -0.7039472132 0 -0.8197696517 4.4533406309 0.7404606215 0 0.2157765123 3.0205576951 0.8840330826 0 -4.2235669633 1.4093724033 -0.9931613645 0 -3.8861797181 0.4414334824 -2.437241181 0 -3.8454947466 -0.3154262019 -0.8344762598 0 0.1653877916 -2.9950998309 -1.8975662693 0 1.2638822647 -3.2104280997 -0.533041997 0 -0.4430032103 -3.6779724281 -0.3719473541 0 1.9809260745 2.736646395 -1.1300356576 0 0.8193389992 1.829226491 -2.1559686512 0 2.3232228517 2.4815500271 -2.8659919029 0 3.3461098301 -0.0517960144 2.1955754664 0 1.6410755804 -0.6024926175 2.301231693 0 2.0662953508 1.0670507023 2.7537679063 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.327,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5272,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4815,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Phosphamidon_E CONF65 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1881.1146311356 37 37 37 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 -0.0475478544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150844 0.000000 3.976851 1.628647 0.000000 3.187090 4.169187 3.661646 0.000000 6.377129 1.582035 2.470089 5.197323 0.000000 5.186926 1.593361 2.557959 3.272878 2.512569 0.000000 5.618001 1.481433 2.621263 5.129654 2.570099 2.608858 0.000000 3.667451 4.207548 3.172549 2.276669 4.680854 3.846450 5.492180 0.000000 4.888042 5.077440 4.367005 2.741794 5.336938 4.361767 6.452410 1.473706 0.000000 4.056126 4.543988 3.210617 3.641657 4.746714 4.657274 5.797278 1.472718 2.508572 0.000000 2.728926 3.764077 2.840355 1.237620 4.669974 3.300994 4.835661 1.345159 2.421074 2.499330 0.000000 5.954674 4.707713 4.441139 3.400013 4.657564 3.843447 6.144084 2.490244 1.526566 3.356701 3.253414 0.000000 4.145486 5.946237 4.488706 4.436860 6.228146 6.064991 7.096173 2.494947 3.283340 1.526895 3.372267 4.468627 0.000000 1.758848 3.536763 2.321474 2.360274 4.663477 3.627707 4.274197 2.455702 3.812778 2.910593 1.511607 4.590923 3.617128 0.000000 2.702666 2.686666 1.402169 3.358418 3.832268 3.330884 3.228570 3.242365 4.622720 3.354186 2.534194 5.090982 4.274408 1.335311 0.000000 3.209909 3.419748 2.428692 4.696862 4.546050 4.401934 3.356872 4.668080 6.084107 4.557200 3.954050 6.556957 5.264206 2.553355 1.487314 0.000000 6.703232 2.673125 3.041461 5.164940 1.457706 3.021096 3.938044 4.209132 4.568077 4.205567 4.587033 3.697966 5.700889 4.947550 4.411903 5.391747 0.000000 5.160560 2.671203 3.551422 3.210897 3.857553 1.458448 3.074259 4.571350 5.031164 5.606153 3.679820 4.682902 6.867531 3.948369 3.853880 4.774607 4.470974 0.000000 5.421448 5.924665 5.065450 3.708536 6.031096 5.355977 7.323723 2.078316 1.091503 2.543984 3.246186 2.167753 2.928402 4.491298 5.303341 6.706048 5.118032 6.102337 0.000000 4.813647 5.591615 4.964342 2.406775 6.058427 4.666001 6.872560 2.090242 1.089873 3.342190 2.538056 2.165080 3.882128 4.014677 5.015346 6.465205 5.418077 5.028972 1.760375 0.000000 5.125272 4.750897 3.626708 4.308224 4.595382 4.856027 6.105678 2.071503 2.574678 1.092562 3.279281 3.037205 2.167481 3.853090 4.118258 5.315631 3.759732 5.974786 2.418260 3.598845 0.000000 3.810060 3.933307 2.439026 3.889380 4.195135 4.387128 5.056120 2.102902 3.377731 1.086607 2.666315 4.016974 2.161272 2.534346 2.586858 3.636713 3.927460 5.382444 3.584913 4.169622 1.748253 0.000000 6.335368 4.537173 4.247447 4.131471 4.159766 3.983674 6.014823 2.774123 2.173904 3.174785 3.713387 1.092765 4.398578 4.836535 5.107307 6.501880 2.983212 5.084652 2.512496 3.076239 2.554243 3.731733 0.000000 6.852473 5.690429 5.525191 4.143769 5.559732 4.699556 7.107403 3.428135 2.158610 4.277409 4.183196 1.094048 5.215549 5.593970 6.162638 7.635506 4.510760 5.414460 2.508715 2.488795 3.873136 5.032931 1.770167 0.000000 5.785582 4.039722 4.075642 2.980386 4.155537 2.936971 5.404234 2.754678 2.168354 3.820528 3.073080 1.092122 5.068068 4.353007 4.758288 6.204001 3.439607 3.679115 3.074814 2.521948 3.675916 4.263719 1.774359 1.773650 0.000000 4.768118 6.656195 5.311423 4.637568 6.891750 6.558401 7.886870 2.757420 3.049801 2.178664 3.764063 4.334347 1.093318 4.334133 5.148434 6.239485 6.205613 7.309654 2.407144 3.534985 2.537072 3.076020 4.379889 4.884365 5.082081 0.000000 4.880119 6.426645 4.922367 5.451309 6.543584 6.754747 7.532089 3.430849 4.202136 2.159127 4.324475 5.229458 1.094000 4.365120 4.786988 5.582123 5.996237 7.668188 3.740132 4.899792 2.489347 2.496463 4.966022 5.966243 5.874418 1.770904 0.000000 3.310626 6.079088 4.559584 4.262548 6.609622 6.209275 7.081473 2.789455 3.772141 2.169581 3.248672 5.080426 1.093239 3.207694 4.006272 4.858792 6.291737 6.828224 3.602194 4.141398 3.075801 2.507645 5.160108 5.863154 5.529556 1.772865 1.772949 0.000000 3.960124 3.741765 2.647496 5.459388 4.536763 4.955858 3.727021 5.005560 6.436835 4.574868 4.555342 6.870157 5.235264 3.236396 2.114534 1.094726 5.331297 5.559609 6.937875 6.962951 5.219498 3.537890 6.648641 7.962976 6.627818 6.283331 5.340057 4.939432 0.000000 3.952614 3.181385 2.734016 5.080738 4.412788 4.231790 2.668683 5.351674 6.686643 5.393946 4.529288 6.979014 6.243312 3.251221 2.125366 1.093652 5.493114 4.454961 7.411574 7.030606 6.072503 4.486268 6.935754 8.043430 6.475478 7.187932 6.594331 5.880275 1.764931 0.000000 2.737356 4.404761 3.366707 4.925227 5.600391 5.205059 4.294777 5.061231 6.494604 4.980250 4.250834 7.161768 5.416128 2.744343 2.147180 1.088040 6.386686 5.378003 7.074102 6.755226 5.867314 4.150963 7.207032 8.215696 6.847027 6.368646 5.752426 4.805996 1.778755 1.777078 0.000000 6.889346 2.981998 3.549097 4.861172 2.093561 2.734701 4.288513 4.168081 4.227754 4.489129 4.515143 3.098078 5.992255 5.151470 4.825797 5.955404 1.089400 4.087165 4.870923 4.968813 4.042046 4.421472 2.540378 3.780171 2.693108 6.346347 6.434261 6.584048 6.061204 6.019821 6.899092 0.000000 6.076293 2.930808 2.676472 4.781823 2.097012 3.335589 4.292410 3.432008 3.916018 3.197519 4.006573 3.326359 4.661076 4.361881 3.940850 4.998878 1.090223 4.769066 4.342617 4.862705 2.713762 2.948509 2.540033 4.238155 3.320417 5.192234 4.913959 5.301561 4.875300 5.313156 5.924988 1.795894 0.000000 7.691001 3.528975 3.937543 6.241836 2.039005 4.012074 4.603466 5.152475 5.436334 4.967537 5.632030 4.485240 6.398089 5.945705 5.326418 6.170869 1.088031 5.439166 5.860480 6.340295 4.369866 4.674391 3.627276 5.174250 4.335268 6.893295 6.550006 7.071295 5.965551 6.242073 7.198054 1.787676 1.786428 0.000000 5.986520 2.966624 4.161950 4.284521 4.071933 2.094438 2.912851 5.606592 6.078010 6.556090 4.724496 5.613002 7.852605 4.826019 4.524430 5.202386 4.898918 1.090691 7.142328 6.100549 6.883926 6.236455 5.931923 6.306201 4.578044 8.342845 8.603039 7.808322 5.961027 4.664545 5.839410 4.549596 5.372034 5.751835 0.000000 4.258782 2.939621 3.410861 2.790823 4.366752 2.104285 3.191846 4.391420 5.056633 5.419124 3.269919 5.036196 6.529602 3.282848 3.304919 4.138880 5.038794 1.089532 6.107052 4.968982 5.974596 5.146949 5.494704 5.835513 4.143238 7.021015 7.354825 6.325941 5.052933 3.869975 4.576882 4.799890 5.143456 6.056141 1.794874 0.000000 5.567554 3.532496 4.297479 3.073617 4.504065 2.038143 4.117673 4.611484 4.760969 5.822748 3.810208 4.327428 7.043635 4.432159 4.600717 5.669520 4.833241 1.087440 5.849267 4.602333 6.132215 5.797527 4.903943 4.883619 3.276663 7.329327 7.922748 7.052376 6.461380 5.453789 6.211435 4.228329 5.122629 5.800734 1.789224 1.781285 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2928,-2.4709,.5528;2.271,-.2177,-.2382;.8299,-.5109,-.938;-1.2045,.1303,2.0382;2.8094,.9498,-1.1602;1.9237,.4911,1.146;3.1738,-1.3897,-.1603;-1.7098,1.1146,.0484;-1.9721,2.404,.7121;-1.9296,1.0618,-1.4068;-1.333,.0708,.8087;-.7159,3.2651,.8157;-3.3867,.7844,-1.7691;-1.0882,-1.2596,.1342;-.0191,-1.5748,-.6012;.3553,-2.8766,-1.2154;2.1126,2.2196,-1.3246;1.9642,-.226,2.4153;-2.7436,2.9155,.1337;-2.3813,2.2027,1.702;-1.6107,2.0263,-1.809;-1.2795,.3101,-1.8463;-.321,3.5057,-.1744;-.9512,4.2044,1.325;.0603,2.7487,1.3845;-4.0551,1.5353,-1.3392;-3.5089,.8026,-2.8561;-3.695,-.1994,-1.4054;.4406,-2.7481,-2.2992;1.3328,-3.1966,-.844;-.3771,-3.6531,-1.0046;2.0979,2.7561,-.3766;1.1003,2.0437,-1.6891;2.6872,2.7733,-2.0642;2.9854,-.5484,2.6221;1.2857,-1.0782,2.3943;1.633,.4906,3.1633; 0.4161527 0.3112777 0.2465301 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= 526 RedAO= T EigKep= 2.09D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35523310082 -1625.35523310065 0.000000000167 -1625.35523310 2 1.620395461486e+03 -7.594129665155e+03 2.467307643731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 4.9117 252.43 0.0307 0.000 77 80 -0.15253 78 80 -0.19433 79 80 0.62042 79 81 0.18685 -1625.17473204 2 Singlet-A 5.4003 229.59 0.0522 0.000 77 80 0.47520 78 80 -0.44517 79 81 0.23235 3 Singlet-A 5.4788 226.30 0.0547 0.000 77 80 0.44185 77 81 0.11961 78 80 0.43200 78 81 -0.14176 79 80 0.24987 4 Singlet-A 5.8542 211.79 0.0461 0.000 78 80 0.12722 78 81 0.64737 79 81 0.20575 5 Singlet-A 6.1179 202.66 0.0873 0.000 77 81 -0.14810 78 80 0.12904 78 82 -0.12576 79 81 0.36483 79 82 0.51543 79 84 -0.11333 6 Singlet-A 6.1527 201.51 0.1620 0.000 77 81 0.24040 78 80 -0.16476 78 81 0.11899 79 80 0.11765 79 81 -0.40329 79 82 0.42407 7 Singlet-A 6.2989 196.83 0.0082 0.000 78 82 0.64727 78 83 0.15034 79 82 0.15693 79 83 0.13053 8 Singlet-A 6.3306 195.85 0.0627 0.000 77 80 -0.16616 77 81 0.54686 78 81 -0.12194 79 81 0.16982 79 84 -0.20724 9 Singlet-A 6.5151 190.30 0.0597 0.000 77 81 -0.16887 78 82 -0.11093 78 83 0.11470 79 81 -0.11131 79 83 0.53176 79 84 -0.33711 10 Singlet-A 6.5782 188.48 0.0252 0.000 77 81 0.16086 78 82 -0.17124 78 83 0.50921 78 84 -0.10426 79 83 0.17352 79 84 0.32956 79 86 0.10862 PT11137.200S Sun Sep 8 20:31:52 2024 -101.56706 -77.21465 -19.17961 -19.17056 -19.16535 -19.10675 -19.10108 -14.35508 -10.29158 -10.26673 -10.24481 -10.22942 -10.22476 -10.20744 -10.20230 -10.17479 -10.16009 -10.15741 -9.48146 -7.24623 -7.23618 -7.23592 -6.69437 -4.85691 -4.85644 -4.85503 -1.12289 -1.06739 -1.05225 -1.05059 -0.99169 -0.94749 -0.88859 -0.79469 -0.77287 -0.75531 -0.73547 -0.71726 -0.71068 -0.65698 -0.64367 -0.62962 -0.58064 -0.55335 -0.53606 -0.53128 -0.50515 -0.49688 -0.48946 -0.48072 -0.47116 -0.46485 -0.45245 -0.45107 -0.44727 -0.44049 -0.43320 -0.42859 -0.41817 -0.40854 -0.40135 -0.39542 -0.38557 -0.38134 -0.37705 -0.37061 -0.36871 -0.36227 -0.35767 -0.35372 -0.34762 -0.34615 -0.33083 -0.32828 -0.32352 -0.31069 -0.28096 -0.25739 -0.25383 -0.03287 -0.01024 -0.00176 0.00844 0.01167 0.01902 0.02446 0.03159 0.03428 0.03961 0.04180 0.04595 0.04698 0.05660 0.05877 0.06184 0.06715 0.06977 0.07151 0.07357 0.08267 0.08633 0.09130 0.09461 0.09701 0.09902 0.10212 0.10438 0.10827 0.11053 0.11418 0.11563 0.11718 0.12203 0.12618 0.13130 0.13406 0.13639 0.14166 0.14287 0.15245 0.15617 0.15816 0.16130 0.16356 0.16817 0.17435 0.17630 0.17874 0.18223 0.18391 0.18871 0.19082 0.19462 0.19595 0.19966 0.20076 0.20850 0.21133 0.21498 0.21917 0.22525 0.22581 0.22847 0.23050 0.23377 0.24090 0.24666 0.25231 0.25545 0.25780 0.26656 0.26941 0.27102 0.27379 0.27911 0.27982 0.28483 0.28566 0.28784 0.29477 0.30078 0.30384 0.31352 0.31723 0.32036 0.32652 0.33077 0.33249 0.33388 0.33765 0.34475 0.34787 0.35200 0.35714 0.35991 0.37018 0.37558 0.37678 0.38552 0.39070 0.40075 0.40968 0.41146 0.41729 0.42500 0.42880 0.43331 0.44577 0.45159 0.45955 0.46283 0.46984 0.48018 0.48146 0.49191 0.49315 0.50360 0.50915 0.51439 0.51919 0.52566 0.54018 0.54389 0.56035 0.56416 0.56762 0.57720 0.58362 0.58893 0.59472 0.60410 0.61080 0.61626 0.62298 0.63251 0.63579 0.64324 0.64678 0.65967 0.66432 0.66644 0.67404 0.67749 0.68529 0.69155 0.69949 0.70925 0.71518 0.71805 0.72872 0.73271 0.73680 0.74443 0.74720 0.75332 0.75966 0.76260 0.77189 0.78203 0.79111 0.79548 0.80980 0.81983 0.82862 0.84292 0.86018 0.87950 0.88327 0.88695 0.90760 0.92471 0.92607 0.93435 0.94111 0.94979 0.95995 0.96818 0.98639 0.99485 1.00665 1.01172 1.02639 1.05180 1.05851 1.06295 1.07681 1.08766 1.10682 1.11468 1.12225 1.13475 1.13735 1.15199 1.17058 1.18146 1.18944 1.19841 1.20233 1.21763 1.23251 1.23647 1.24542 1.24682 1.26721 1.27532 1.28374 1.29273 1.30589 1.32726 1.33155 1.34039 1.36124 1.37039 1.38601 1.39469 1.40443 1.42102 1.43334 1.45761 1.46895 1.47025 1.47917 1.49087 1.49578 1.49874 1.51039 1.53034 1.53879 1.54527 1.55249 1.55895 1.56478 1.57129 1.57981 1.58485 1.59273 1.59995 1.60848 1.61122 1.61518 1.62205 1.62923 1.64052 1.65710 1.66234 1.66359 1.67852 1.69269 1.69826 1.70444 1.70634 1.72276 1.73311 1.74014 1.74799 1.75681 1.77152 1.77848 1.78385 1.79450 1.80534 1.81676 1.82379 1.83103 1.84137 1.85382 1.86303 1.86860 1.87338 1.89896 1.92269 1.93248 1.93872 1.94832 1.96339 1.98219 1.98627 2.02538 2.02688 2.05082 2.06612 2.09455 2.10874 2.11684 2.14680 2.15633 2.16752 2.18479 2.19583 2.20427 2.21309 2.21947 2.23485 2.25119 2.27206 2.28666 2.30790 2.31962 2.35102 2.36366 2.37152 2.38530 2.41028 2.44308 2.44851 2.46378 2.46413 2.47703 2.49777 2.50705 2.51398 2.52287 2.52588 2.53199 2.53819 2.54593 2.55382 2.55484 2.56963 2.57482 2.58705 2.59091 2.60422 2.61063 2.62961 2.63823 2.65488 2.66188 2.67130 2.68225 2.69766 2.70015 2.70935 2.71424 2.73730 2.74692 2.77968 2.78161 2.78911 2.80083 2.80519 2.82157 2.84774 2.86681 2.87805 2.88574 2.89360 2.90339 2.91357 2.92437 2.92752 2.93585 2.94406 2.96117 2.96593 2.97240 2.98401 3.02287 3.02530 3.03664 3.06435 3.08064 3.08726 3.09457 3.11334 3.11797 3.13756 3.15948 3.22579 3.22803 3.27170 3.31478 3.32630 3.36062 3.42386 3.44082 3.45000 3.51773 3.52382 3.60154 3.63301 3.69365 3.78502 3.79432 3.80231 3.80513 3.81182 3.82602 3.82686 3.82808 3.83054 3.83580 3.85749 3.88097 3.90420 3.98406 4.02136 4.04934 4.05590 4.18872 4.24793 4.26030 4.28196 4.86892 4.96220 5.00969 5.02552 5.05809 5.08034 5.08703 5.12775 5.16433 5.19832 5.22763 5.26654 5.30502 5.45798 5.48947 5.62659 5.80781 7.34812 9.80639 13.97843 14.02442 14.14708 23.59727 23.85328 23.89998 23.91037 23.92705 23.93771 23.97180 23.99196 24.01364 24.19460 25.94513 26.20019 26.69904 35.56180 49.89970 49.90660 49.93994 49.95733 50.03933 163.45608 215.80529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.542856 0.381756 -0.153888 -0.333230 -0.214914 -0.245279 -0.218005 0.281145 -0.196054 -0.118379 -1.003209 -0.432041 -0.626634 1.247964 -0.830057 -0.844771 -0.370116 -0.305437 0.175780 0.182472 0.182472 0.187958 0.145864 0.160256 0.166997 0.160967 0.162403 0.161836 0.198119 0.199686 0.183903 0.204820 0.197872 0.189135 0.191183 0.198552 0.188016 -0.00000 -3.5834 5.3813 -3.8262 7.5126 -138.9055 -110.0956 -121.6906 3.2197 12.7028 -2.1069 -15.3416 13.4683 1.8733 3.2197 12.7028 -2.1069 -62.7630 26.7023 -11.1043 -5.7690 52.9877 8.5248 28.7324 4.3933 -15.5915 -9.7426 -3412.9707 -2190.1396 -1158.1995 102.4283 55.7202 36.7585 1.6974 64.7709 -12.8463 -909.4020 -698.8884 -548.4937 -31.1456 -33.5008 1.4192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF65 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3552331 RMSD=9.743e-10 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.1379914782 -2.2527800839 1.2370772392 0 2.2252939275 -0.177827767 -0.5482807896 0 0.7046140992 -0.5715443459 -0.9784108584 0 -0.8957512291 0.5464819458 2.1194104516 0 2.6056985081 0.8249025112 -1.7113196427 0 2.0662568156 0.7443411754 0.7413356006 0 3.1508612196 -1.3269498897 -0.4160446934 0 -1.6971326394 1.2033964832 0.0922269841 0 -1.8852764541 2.5834473444 0.5737570129 0 -2.1212635694 0.9203540027 -1.2894022575 0 -1.1972087112 0.2922945343 0.9462887573 0 -0.6427500417 3.443689766 0.3580849798 0 -3.6099494835 0.5961750626 -1.3900598445 0 -1.027299083 -1.1298938813 0.4631037561 0 -0.0685044909 -1.5637443681 -0.3588101322 0 0.2377466631 -2.9487127177 -0.806219153 0 1.869982502 2.055777938 -1.9731862312 0 2.3002197642 0.2387228949 2.0891791416 0 -2.740417577 3.000078454 0.0384706986 0 -2.1454043235 2.5446814889 1.6314214123 0 -1.8803603403 1.8067536042 -1.8809713411 0 -1.5271495876 0.1049144493 -1.6928895103 0 -0.3973812965 3.5212639966 -0.7039472132 0 -0.8197696517 4.4533406309 0.7404606215 0 0.2157765123 3.0205576951 0.8840330826 0 -4.2235669633 1.4093724033 -0.9931613645 0 -3.8861797181 0.4414334824 -2.437241181 0 -3.8454947466 -0.3154262019 -0.8344762598 0 0.1653877916 -2.9950998309 -1.8975662693 0 1.2638822647 -3.2104280997 -0.533041997 0 -0.4430032103 -3.6779724281 -0.3719473541 0 1.9809260745 2.736646395 -1.1300356576 0 0.8193389992 1.829226491 -2.1559686512 0 2.3232228517 2.4815500271 -2.8659919029 0 3.3461098301 -0.0517960144 2.1955754664 0 1.6410755804 -0.6024926175 2.301231693 0 2.0662953508 1.0670507023 2.7537679063 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.138,-2.2528,1.2371;2.2253,-.1778,-.5483;.7046,-.5715,-.9784;-.8958,.5465,2.1194;2.6057,.8249,-1.7113;2.0663,.7443,.7413;3.1509,-1.327,-.416;-1.6971,1.2034,.0922;-1.8853,2.5834,.5738;-2.1213,.9204,-1.2894;-1.1972,.2923,.9463;-.6428,3.4437,.3581;-3.6099,.5962,-1.3901;-1.0273,-1.1299,.4631;-.0685,-1.5637,-.3588;.2377,-2.9487,-.8062;1.87,2.0558,-1.9732;2.3002,.2387,2.0892;-2.7404,3.0001,.0385;-2.1454,2.5447,1.6314;-1.8804,1.8068,-1.881;-1.5272,.1049,-1.6929;-.3974,3.5213,-.7039;-.8198,4.4533,.7405;.2158,3.0206,.884;-4.2236,1.4094,-.9932;-3.8862,.4414,-2.4372;-3.8455,-.3154,-.8345;.1654,-2.9951,-1.8976;1.2639,-3.2104,-.533;-.443,-3.678,-.3719;1.9809,2.7366,-1.13;.8193,1.8292,-2.156;2.3232,2.4815,-2.866;3.3461,-.0518,2.1956;1.6411,-.6025,2.3012;2.0663,1.0671,2.7538; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosphamidon_E CONF65 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 889 A 889 1284 997 79 79 1881.1146311356 37 37 37 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 -0.0475478544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150844 0.000000 3.976851 1.628647 0.000000 3.187090 4.169187 3.661646 0.000000 6.377129 1.582035 2.470089 5.197323 0.000000 5.186926 1.593361 2.557959 3.272878 2.512569 0.000000 5.618001 1.481433 2.621263 5.129654 2.570099 2.608858 0.000000 3.667451 4.207548 3.172549 2.276669 4.680854 3.846450 5.492180 0.000000 4.888042 5.077440 4.367005 2.741794 5.336938 4.361767 6.452410 1.473706 0.000000 4.056126 4.543988 3.210617 3.641657 4.746714 4.657274 5.797278 1.472718 2.508572 0.000000 2.728926 3.764077 2.840355 1.237620 4.669974 3.300994 4.835661 1.345159 2.421074 2.499330 0.000000 5.954674 4.707713 4.441139 3.400013 4.657564 3.843447 6.144084 2.490244 1.526566 3.356701 3.253414 0.000000 4.145486 5.946237 4.488706 4.436860 6.228146 6.064991 7.096173 2.494947 3.283340 1.526895 3.372267 4.468627 0.000000 1.758848 3.536763 2.321474 2.360274 4.663477 3.627707 4.274197 2.455702 3.812778 2.910593 1.511607 4.590923 3.617128 0.000000 2.702666 2.686666 1.402169 3.358418 3.832268 3.330884 3.228570 3.242365 4.622720 3.354186 2.534194 5.090982 4.274408 1.335311 0.000000 3.209909 3.419748 2.428692 4.696862 4.546050 4.401934 3.356872 4.668080 6.084107 4.557200 3.954050 6.556957 5.264206 2.553355 1.487314 0.000000 6.703232 2.673125 3.041461 5.164940 1.457706 3.021096 3.938044 4.209132 4.568077 4.205567 4.587033 3.697966 5.700889 4.947550 4.411903 5.391747 0.000000 5.160560 2.671203 3.551422 3.210897 3.857553 1.458448 3.074259 4.571350 5.031164 5.606153 3.679820 4.682902 6.867531 3.948369 3.853880 4.774607 4.470974 0.000000 5.421448 5.924665 5.065450 3.708536 6.031096 5.355977 7.323723 2.078316 1.091503 2.543984 3.246186 2.167753 2.928402 4.491298 5.303341 6.706048 5.118032 6.102337 0.000000 4.813647 5.591615 4.964342 2.406775 6.058427 4.666001 6.872560 2.090242 1.089873 3.342190 2.538056 2.165080 3.882128 4.014677 5.015346 6.465205 5.418077 5.028972 1.760375 0.000000 5.125272 4.750897 3.626708 4.308224 4.595382 4.856027 6.105678 2.071503 2.574678 1.092562 3.279281 3.037205 2.167481 3.853090 4.118258 5.315631 3.759732 5.974786 2.418260 3.598845 0.000000 3.810060 3.933307 2.439026 3.889380 4.195135 4.387128 5.056120 2.102902 3.377731 1.086607 2.666315 4.016974 2.161272 2.534346 2.586858 3.636713 3.927460 5.382444 3.584913 4.169622 1.748253 0.000000 6.335368 4.537173 4.247447 4.131471 4.159766 3.983674 6.014823 2.774123 2.173904 3.174785 3.713387 1.092765 4.398578 4.836535 5.107307 6.501880 2.983212 5.084652 2.512496 3.076239 2.554243 3.731733 0.000000 6.852473 5.690429 5.525191 4.143769 5.559732 4.699556 7.107403 3.428135 2.158610 4.277409 4.183196 1.094048 5.215549 5.593970 6.162638 7.635506 4.510760 5.414460 2.508715 2.488795 3.873136 5.032931 1.770167 0.000000 5.785582 4.039722 4.075642 2.980386 4.155537 2.936971 5.404234 2.754678 2.168354 3.820528 3.073080 1.092122 5.068068 4.353007 4.758288 6.204001 3.439607 3.679115 3.074814 2.521948 3.675916 4.263719 1.774359 1.773650 0.000000 4.768118 6.656195 5.311423 4.637568 6.891750 6.558401 7.886870 2.757420 3.049801 2.178664 3.764063 4.334347 1.093318 4.334133 5.148434 6.239485 6.205613 7.309654 2.407144 3.534985 2.537072 3.076020 4.379889 4.884365 5.082081 0.000000 4.880119 6.426645 4.922367 5.451309 6.543584 6.754747 7.532089 3.430849 4.202136 2.159127 4.324475 5.229458 1.094000 4.365120 4.786988 5.582123 5.996237 7.668188 3.740132 4.899792 2.489347 2.496463 4.966022 5.966243 5.874418 1.770904 0.000000 3.310626 6.079088 4.559584 4.262548 6.609622 6.209275 7.081473 2.789455 3.772141 2.169581 3.248672 5.080426 1.093239 3.207694 4.006272 4.858792 6.291737 6.828224 3.602194 4.141398 3.075801 2.507645 5.160108 5.863154 5.529556 1.772865 1.772949 0.000000 3.960124 3.741765 2.647496 5.459388 4.536763 4.955858 3.727021 5.005560 6.436835 4.574868 4.555342 6.870157 5.235264 3.236396 2.114534 1.094726 5.331297 5.559609 6.937875 6.962951 5.219498 3.537890 6.648641 7.962976 6.627818 6.283331 5.340057 4.939432 0.000000 3.952614 3.181385 2.734016 5.080738 4.412788 4.231790 2.668683 5.351674 6.686643 5.393946 4.529288 6.979014 6.243312 3.251221 2.125366 1.093652 5.493114 4.454961 7.411574 7.030606 6.072503 4.486268 6.935754 8.043430 6.475478 7.187932 6.594331 5.880275 1.764931 0.000000 2.737356 4.404761 3.366707 4.925227 5.600391 5.205059 4.294777 5.061231 6.494604 4.980250 4.250834 7.161768 5.416128 2.744343 2.147180 1.088040 6.386686 5.378003 7.074102 6.755226 5.867314 4.150963 7.207032 8.215696 6.847027 6.368646 5.752426 4.805996 1.778755 1.777078 0.000000 6.889346 2.981998 3.549097 4.861172 2.093561 2.734701 4.288513 4.168081 4.227754 4.489129 4.515143 3.098078 5.992255 5.151470 4.825797 5.955404 1.089400 4.087165 4.870923 4.968813 4.042046 4.421472 2.540378 3.780171 2.693108 6.346347 6.434261 6.584048 6.061204 6.019821 6.899092 0.000000 6.076293 2.930808 2.676472 4.781823 2.097012 3.335589 4.292410 3.432008 3.916018 3.197519 4.006573 3.326359 4.661076 4.361881 3.940850 4.998878 1.090223 4.769066 4.342617 4.862705 2.713762 2.948509 2.540033 4.238155 3.320417 5.192234 4.913959 5.301561 4.875300 5.313156 5.924988 1.795894 0.000000 7.691001 3.528975 3.937543 6.241836 2.039005 4.012074 4.603466 5.152475 5.436334 4.967537 5.632030 4.485240 6.398089 5.945705 5.326418 6.170869 1.088031 5.439166 5.860480 6.340295 4.369866 4.674391 3.627276 5.174250 4.335268 6.893295 6.550006 7.071295 5.965551 6.242073 7.198054 1.787676 1.786428 0.000000 5.986520 2.966624 4.161950 4.284521 4.071933 2.094438 2.912851 5.606592 6.078010 6.556090 4.724496 5.613002 7.852605 4.826019 4.524430 5.202386 4.898918 1.090691 7.142328 6.100549 6.883926 6.236455 5.931923 6.306201 4.578044 8.342845 8.603039 7.808322 5.961027 4.664545 5.839410 4.549596 5.372034 5.751835 0.000000 4.258782 2.939621 3.410861 2.790823 4.366752 2.104285 3.191846 4.391420 5.056633 5.419124 3.269919 5.036196 6.529602 3.282848 3.304919 4.138880 5.038794 1.089532 6.107052 4.968982 5.974596 5.146949 5.494704 5.835513 4.143238 7.021015 7.354825 6.325941 5.052933 3.869975 4.576882 4.799890 5.143456 6.056141 1.794874 0.000000 5.567554 3.532496 4.297479 3.073617 4.504065 2.038143 4.117673 4.611484 4.760969 5.822748 3.810208 4.327428 7.043635 4.432159 4.600717 5.669520 4.833241 1.087440 5.849267 4.602333 6.132215 5.797527 4.903943 4.883619 3.276663 7.329327 7.922748 7.052376 6.461380 5.453789 6.211435 4.228329 5.122629 5.800734 1.789224 1.781285 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2928,-2.4709,.5528;2.271,-.2177,-.2382;.8299,-.5109,-.938;-1.2045,.1303,2.0382;2.8094,.9498,-1.1602;1.9237,.4911,1.146;3.1738,-1.3897,-.1603;-1.7098,1.1146,.0484;-1.9721,2.404,.7121;-1.9296,1.0618,-1.4068;-1.333,.0708,.8087;-.7159,3.2651,.8157;-3.3867,.7844,-1.7691;-1.0882,-1.2596,.1342;-.0191,-1.5748,-.6012;.3553,-2.8766,-1.2154;2.1126,2.2196,-1.3246;1.9642,-.226,2.4153;-2.7436,2.9155,.1337;-2.3813,2.2027,1.702;-1.6107,2.0263,-1.809;-1.2795,.3101,-1.8463;-.321,3.5057,-.1744;-.9512,4.2044,1.325;.0603,2.7487,1.3845;-4.0551,1.5353,-1.3392;-3.5089,.8026,-2.8561;-3.695,-.1994,-1.4054;.4406,-2.7481,-2.2992;1.3328,-3.1966,-.844;-.3771,-3.6531,-1.0046;2.0979,2.7561,-.3766;1.1003,2.0437,-1.6891;2.6872,2.7733,-2.0642;2.9854,-.5484,2.6221;1.2857,-1.0782,2.3943;1.633,.4906,3.1633; 0.4161527 0.3112777 0.2465301 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= 889 RedAO= T EigKep= 1.17D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 986 986 986 986 986 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.36027771272 -1625.45442418464 -0.094146471924 -1625.45393496221 0.000489222428 -1625.45611431641 -0.002179354196 -1625.45618780788 -0.000073491473 -1625.45619626254 -0.000008454658 -1625.45619782855 -0.000001566012 -1625.45619790582 -0.000000077265 -1625.45619793435 -0.000000028534 -1625.45619793536 -0.000000001008 -1625.45619793549 -0.000000000127 -1625.45619793545 0.000000000041 -1625.45619794 12 1.620076717252e+03 -7.594587776247e+03 2.467983534222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10622.100S Sun Sep 8 20:54:05 2024 -101.56448 -77.19484 -19.17751 -19.16871 -19.16335 -19.10261 -19.09965 -14.35373 -10.28822 -10.26392 -10.24153 -10.22721 -10.22204 -10.20582 -10.20068 -10.17281 -10.15882 -10.15625 -9.47897 -7.24301 -7.23409 -7.23381 -6.67039 -4.83361 -4.83303 -4.83096 -1.11432 -1.06150 -1.04788 -1.04498 -0.98238 -0.94498 -0.88462 -0.79093 -0.77176 -0.75372 -0.73101 -0.71507 -0.70743 -0.65467 -0.64253 -0.62541 -0.57791 -0.54911 -0.53234 -0.52909 -0.50197 -0.49545 -0.48735 -0.47870 -0.46982 -0.46321 -0.45102 -0.44969 -0.44609 -0.43932 -0.43091 -0.42707 -0.41604 -0.40701 -0.39980 -0.39499 -0.38451 -0.37929 -0.37578 -0.36986 -0.36783 -0.36130 -0.35612 -0.35282 -0.34688 -0.34560 -0.32914 -0.32691 -0.32237 -0.30959 -0.27965 -0.25674 -0.25259 -0.03190 -0.01024 -0.00215 0.00811 0.01099 0.01806 0.02421 0.03044 0.03305 0.03830 0.04069 0.04415 0.04625 0.05574 0.05717 0.06023 0.06560 0.06768 0.06933 0.07253 0.08222 0.08500 0.08944 0.09281 0.09612 0.09690 0.09985 0.10199 0.10593 0.10782 0.11147 0.11368 0.11469 0.11999 0.12371 0.12881 0.13269 0.13355 0.13841 0.14013 0.14844 0.15333 0.15444 0.15804 0.16020 0.16453 0.16856 0.17087 0.17362 0.17687 0.17885 0.18350 0.18527 0.18830 0.19093 0.19353 0.19520 0.20282 0.20525 0.20901 0.21119 0.21669 0.21838 0.22086 0.22442 0.22614 0.22930 0.23796 0.24158 0.24325 0.24845 0.25239 0.25569 0.25796 0.25954 0.26323 0.26926 0.26946 0.27068 0.27461 0.28303 0.28396 0.28832 0.29660 0.29873 0.30217 0.30560 0.30771 0.31132 0.31494 0.32039 0.32248 0.32403 0.32878 0.33055 0.33483 0.33637 0.34053 0.34322 0.34560 0.34776 0.35585 0.35798 0.36181 0.36647 0.37022 0.37505 0.38008 0.38329 0.38584 0.39190 0.39546 0.39844 0.40152 0.40954 0.41718 0.41889 0.42635 0.43010 0.43318 0.43593 0.44335 0.44682 0.45173 0.45901 0.46682 0.47112 0.47687 0.48004 0.48149 0.49018 0.49174 0.49524 0.50165 0.50998 0.51291 0.52263 0.52601 0.52984 0.53385 0.53413 0.54229 0.54468 0.55087 0.55549 0.56573 0.56914 0.57500 0.58406 0.58604 0.58828 0.59341 0.59792 0.60028 0.60372 0.60680 0.61131 0.61402 0.62355 0.62448 0.63016 0.63031 0.64003 0.64795 0.64959 0.65454 0.65591 0.65984 0.66324 0.66766 0.67896 0.68189 0.69252 0.69594 0.70028 0.70177 0.70655 0.71089 0.71823 0.72418 0.72530 0.73173 0.74021 0.74601 0.74950 0.75119 0.75721 0.76111 0.76857 0.78404 0.78669 0.80014 0.80760 0.81018 0.81219 0.81537 0.82454 0.82845 0.83626 0.83998 0.85343 0.85701 0.86342 0.86772 0.87209 0.87350 0.88443 0.88897 0.89476 0.89763 0.90191 0.90690 0.91285 0.92264 0.93158 0.93543 0.93892 0.94550 0.95912 0.96070 0.96277 0.97240 0.97959 0.98220 0.98929 0.99294 0.99381 1.00545 1.00862 1.01789 1.01923 1.02991 1.03513 1.04214 1.05016 1.05460 1.06207 1.06945 1.07255 1.08469 1.08954 1.09478 1.10051 1.10461 1.10683 1.11457 1.11640 1.12082 1.12685 1.12886 1.13683 1.13745 1.14368 1.15442 1.15822 1.15981 1.16910 1.17177 1.17888 1.18246 1.18395 1.18632 1.19021 1.19206 1.19655 1.20639 1.21731 1.22155 1.22536 1.23117 1.23873 1.24308 1.24803 1.24901 1.25610 1.26247 1.26469 1.26564 1.27693 1.28030 1.28630 1.29397 1.29664 1.30619 1.30944 1.31617 1.32506 1.32791 1.33143 1.33467 1.34667 1.34928 1.35065 1.35735 1.36614 1.36700 1.37518 1.38493 1.38919 1.39309 1.39764 1.40166 1.40560 1.40794 1.41302 1.41776 1.42940 1.43699 1.44118 1.44732 1.45189 1.45967 1.46156 1.47132 1.48435 1.48763 1.48984 1.49699 1.51289 1.52285 1.52677 1.53120 1.53729 1.55118 1.55146 1.55723 1.57506 1.57900 1.58838 1.59090 1.59954 1.60924 1.61885 1.62375 1.63400 1.63831 1.65202 1.65762 1.67393 1.68050 1.69575 1.71268 1.72335 1.73638 1.75362 1.76154 1.76702 1.77646 1.78898 1.80774 1.81948 1.82852 1.83857 1.84941 1.85230 1.86219 1.86888 1.88054 1.88775 1.90407 1.91137 1.92472 1.93115 1.94003 1.95175 1.95379 1.96384 1.96797 1.97907 1.99151 1.99929 2.00544 2.02195 2.02779 2.03756 2.04132 2.04415 2.06390 2.06652 2.07518 2.08322 2.08923 2.09446 2.10172 2.10821 2.12690 2.12914 2.13299 2.15035 2.15201 2.15735 2.16814 2.17700 2.18046 2.19987 2.20899 2.22360 2.22943 2.24075 2.24618 2.25423 2.27045 2.27678 2.28966 2.29291 2.31017 2.31671 2.34159 2.34985 2.35882 2.36765 2.38082 2.40009 2.41557 2.42179 2.42304 2.44887 2.45992 2.48847 2.51636 2.53444 2.55454 2.57605 2.60480 2.60880 2.63175 2.65412 2.67860 2.68620 2.69216 2.72961 2.75900 2.77088 2.77770 2.78828 2.80257 2.81622 2.82065 2.82721 2.83916 2.84579 2.84939 2.87432 2.88639 2.89716 2.90575 2.92323 2.93183 2.94509 2.94746 2.96381 2.97003 2.97344 2.98330 2.99069 3.00303 3.00535 3.01801 3.02131 3.03472 3.04230 3.05157 3.06107 3.06906 3.08017 3.09054 3.09574 3.10505 3.10997 3.12195 3.13417 3.13604 3.14804 3.16375 3.16765 3.17544 3.17911 3.19798 3.20960 3.22595 3.23736 3.24560 3.25031 3.25982 3.26915 3.28391 3.29768 3.30306 3.31863 3.33562 3.34271 3.34408 3.35385 3.36381 3.36545 3.37182 3.37941 3.38976 3.40175 3.41201 3.41658 3.41759 3.44091 3.46326 3.47591 3.49070 3.51224 3.51823 3.52729 3.53567 3.54780 3.55215 3.55979 3.56446 3.58147 3.58792 3.59741 3.61082 3.62614 3.62963 3.63122 3.65109 3.65206 3.67788 3.68297 3.69654 3.70479 3.70948 3.71348 3.72537 3.73240 3.73558 3.74753 3.75506 3.76962 3.78138 3.78416 3.80424 3.80936 3.82734 3.84691 3.85375 3.86352 3.87841 3.88585 3.90197 3.90883 3.92169 3.92643 3.94589 3.96820 3.98191 4.01892 4.03544 4.04367 4.06652 4.10693 4.11692 4.11989 4.14420 4.16567 4.18736 4.19702 4.21132 4.22758 4.24898 4.26126 4.27016 4.27794 4.28703 4.30280 4.30855 4.31560 4.32546 4.32627 4.33879 4.34360 4.34794 4.35865 4.36396 4.36465 4.37490 4.39038 4.40332 4.41542 4.42981 4.43658 4.44039 4.45071 4.45740 4.46448 4.47342 4.48453 4.49277 4.50179 4.51114 4.51328 4.52959 4.54970 4.55577 4.56367 4.57386 4.59994 4.61516 4.62410 4.63795 4.64589 4.65225 4.66815 4.68039 4.71832 4.72598 4.73699 4.74318 4.75272 4.76535 4.79369 4.80289 4.81873 4.84289 4.88082 4.93224 4.94858 5.00482 5.01678 5.03035 5.05267 5.06887 5.07117 5.08999 5.10662 5.11521 5.14360 5.15609 5.17035 5.17657 5.18177 5.19502 5.19916 5.21561 5.23070 5.24388 5.26323 5.28536 5.29398 5.31505 5.32659 5.33945 5.34691 5.37507 5.39243 5.40939 5.41951 5.43541 5.46224 5.46492 5.48771 5.49411 5.53559 5.54317 5.56230 5.57747 5.59282 5.60347 5.62921 5.63421 5.67255 5.68639 5.70720 5.72279 5.72871 5.74278 5.76700 5.77226 5.77553 5.78047 5.78530 5.79564 5.80246 5.80784 5.82456 5.83415 5.84889 5.85976 5.86704 5.87257 5.90851 5.92226 5.95620 5.97432 5.98367 5.99761 6.01589 6.12944 6.18154 6.29512 6.30961 6.35631 6.39982 6.44361 6.53500 6.64641 6.72158 6.95303 7.21302 7.22252 7.24106 7.24846 7.27140 7.28230 7.29115 7.29566 7.33156 7.33989 7.35729 7.36361 7.37654 7.38493 7.42376 7.43650 7.46851 7.50493 7.51703 7.53474 7.58720 7.64083 7.68078 7.72163 7.72930 7.82985 7.85166 7.92070 7.92809 7.94757 7.95463 7.96004 7.96386 7.97687 7.98167 8.00590 8.07365 8.13078 8.13666 8.15467 8.16848 8.22817 8.30890 8.31863 8.33083 8.35165 8.40193 8.42748 8.49857 8.53325 8.60962 10.08819 10.59927 10.67158 10.92186 11.24504 11.42614 14.20180 14.23596 14.25016 14.37460 14.38398 14.38966 14.40539 14.41160 14.44059 14.44186 14.45251 14.47859 14.48741 14.50895 14.51338 14.53095 14.54931 14.59602 14.66163 14.69288 14.80258 14.83544 14.85145 14.89619 14.90684 15.02310 15.13593 15.18312 24.22012 24.25882 24.28451 24.29810 24.33158 24.50141 24.51829 24.53390 25.18407 25.70060 26.25292 26.97355 28.46545 36.17923 50.14524 50.16319 50.18139 50.24239 50.47269 164.65706 216.11396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.714290 0.588593 -0.465421 -0.750652 -0.497140 -0.436980 -0.346358 -0.097280 -0.052274 -0.264414 0.067820 -0.460838 -0.536953 0.564658 0.655685 -0.307413 -0.149490 -0.196094 0.160618 0.157897 0.168703 0.225549 0.161220 0.150587 0.202555 0.150950 0.154439 0.179982 0.179092 0.183719 0.177374 0.196776 0.240289 0.162276 0.175516 0.200513 0.170784 -0.00000 -3.4616 5.4927 -3.9261 7.5873 -137.8549 -109.9051 -121.0846 3.3408 12.1978 -2.0120 -14.9067 13.0431 1.8636 3.3408 12.1978 -2.0120 -58.3337 26.0703 -11.8301 -4.3625 53.2973 6.9674 29.1113 4.4763 -15.1630 -9.6214 -3388.2662 -2191.6966 -1157.7480 101.8555 48.5305 34.2341 1.6997 60.2198 -12.6154 -905.8258 -696.1139 -548.5129 -31.0524 -32.8188 2.8862 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR ALCAMI 2024-09-08T00:00:00.000 0 Single Point Phosphamidon_E CONF65 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4561979 RMSD=4.031e-09 Dipole=-1.6067591,1.8939658,-1.6558668 Quadrupole=-8.3435054,8.9746093,-0.6311039,3.560834,10.0536771,-3.3176864 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.1379914782 -2.2527800839 1.2370772392 0 2.2252939275 -0.177827767 -0.5482807896 0 0.7046140992 -0.5715443459 -0.9784108584 0 -0.8957512291 0.5464819458 2.1194104516 0 2.6056985081 0.8249025112 -1.7113196427 0 2.0662568156 0.7443411754 0.7413356006 0 3.1508612196 -1.3269498897 -0.4160446934 0 -1.6971326394 1.2033964832 0.0922269841 0 -1.8852764541 2.5834473444 0.5737570129 0 -2.1212635694 0.9203540027 -1.2894022575 0 -1.1972087112 0.2922945343 0.9462887573 0 -0.6427500417 3.443689766 0.3580849798 0 -3.6099494835 0.5961750626 -1.3900598445 0 -1.027299083 -1.1298938813 0.4631037561 0 -0.0685044909 -1.5637443681 -0.3588101322 0 0.2377466631 -2.9487127177 -0.806219153 0 1.869982502 2.055777938 -1.9731862312 0 2.3002197642 0.2387228949 2.0891791416 0 -2.740417577 3.000078454 0.0384706986 0 -2.1454043235 2.5446814889 1.6314214123 0 -1.8803603403 1.8067536042 -1.8809713411 0 -1.5271495876 0.1049144493 -1.6928895103 0 -0.3973812965 3.5212639966 -0.7039472132 0 -0.8197696517 4.4533406309 0.7404606215 0 0.2157765123 3.0205576951 0.8840330826 0 -4.2235669633 1.4093724033 -0.9931613645 0 -3.8861797181 0.4414334824 -2.437241181 0 -3.8454947466 -0.3154262019 -0.8344762598 0 0.1653877916 -2.9950998309 -1.8975662693 0 1.2638822647 -3.2104280997 -0.533041997 0 -0.4430032103 -3.6779724281 -0.3719473541 0 1.9809260745 2.736646395 -1.1300356576 0 0.8193389992 1.829226491 -2.1559686512 0 2.3232228517 2.4815500271 -2.8659919029 0 3.3461098301 -0.0517960144 2.1955754664 0 1.6410755804 -0.6024926175 2.301231693 0 2.0662953508 1.0670507023 2.7537679063