Gaussian 16 GINC-GRINYON ALCAMI Optimization Heptenophos CONF35 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 65 65 418 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H12ClO4P)] C1[X(C9H12ClO4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 238.52066099999985 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9933,-1.5704,-2.3192;-2.0377,-.1083,.085;-.6479,-.8327,-.2977;-1.8135,.6108,1.4842;-2.0283,1.1124,-.9221;-3.1388,-1.0813,.0249;1.1418,.9665,.3718;2.4153,.6953,-.5067;1.5546,.7043,1.8285;.5319,-.1793,-.3875;1.6022,-.4076,-1.1362;3.4474,.248,.4787;2.9777,.2352,1.7222;-2.0054,-.1078,2.7102;-3.0337,2.1347,-.8491;.6707,1.9366,.2122;2.7289,1.4916,-1.1845;.9236,-.0395,2.3224;1.4804,1.6133,2.4307;4.4452,-.0511,.1846;3.5393,-.0951,2.5878;-1.4275,-1.0314,2.7326;-3.0589,-.3362,2.8639;-1.6616,.5421,3.5096;-2.8742,2.7919,-1.6995;-2.9374,2.7128,.0699;-4.0357,1.7096,-.9102; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461292/Gau-3579089.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461292/" 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 Heptenophos CONF35 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 12 12 13 14 14 14 15 15 15 11 3 4 5 6 10 14 15 8 9 10 16 11 12 17 13 18 19 11 13 20 21 22 23 24 25 26 27 1.7042 1.6133 1.5891 1.5826 1.4706 1.3516 1.434 1.4356 1.5707 1.5366 1.5038 1.0902 1.5079 1.4955 1.0917 1.5022 1.0933 1.0928 1.326 1.3293 1.0824 1.0834 1.0898 1.0889 1.0861 1.0866 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 3 3 7 1 1 8 8 8 13 9 9 12 4 4 4 22 22 23 5 5 5 25 25 26 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 10 14 15 9 10 16 10 16 16 11 12 17 12 17 17 13 18 19 18 19 19 7 11 11 8 10 10 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 106.8853 100.9668 109.7714 102.1445 116.1748 119.2605 123.4128 120.4719 120.8442 106.4373 85.1144 114.9667 117.2338 114.0009 115.3925 85.5645 104.042 117.0157 115.3709 115.4193 115.4007 103.9287 112.9052 111.2315 111.4883 111.2893 106.1296 133.5329 131.2157 95.0992 131.6913 133.9952 94.2205 112.0517 122.6737 125.2542 113.4477 121.9875 124.5544 111.7948 110.8144 106.6783 109.4131 108.9116 109.1475 106.747 111.022 111.2971 109.0273 109.0796 109.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 7 7 12 12 17 17 7 7 11 11 17 17 7 7 18 18 19 19 3 3 7 7 8 8 20 20 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 4 4 4 5 5 5 10 10 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 14 14 14 15 15 15 7 11 22 23 24 25 26 27 11 12 17 11 12 17 11 12 17 13 18 19 13 18 19 13 18 19 3 11 3 11 3 11 1 10 1 10 1 10 13 20 13 20 13 20 12 21 12 21 12 21 1 8 1 8 9 21 9 21 -56.2833 50.1421 176.9202 -86.2355 168.1786 36.6594 -173.5275 -63.3864 66.2391 35.6488 -149.9981 53.2448 -69.0968 172.2042 -174.1042 67.1859 -55.178 117.24 2.1778 -126.4191 0.2622 -114.7999 116.6032 -115.5196 129.4183 0.8213 -2.953 -123.9173 116.8929 90.0264 -30.9379 -150.1278 -130.766 108.2697 -10.9201 175.4398 -0.2985 69.4532 -106.2851 -69.1967 115.065 -177.0882 -0.2971 -73.6407 103.1504 65.0352 -118.1737 -0.4551 177.9805 -92.1957 86.2399 129.1206 -52.4438 2.8959 -175.975 124.8059 -54.065 -116.9107 64.2184 1.0867 -175.5823 176.9797 0.3106 -1.5681 177.2691 -179.9555 -1.1183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 433 A 418 A 667 433 1337.4658961703 27 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= 418 RedAO= T EigKep= 1.41D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 Berny optimization. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00672 0.00873 0.01184 0.01274 0.01406 0.01459 0.01667 0.01937 0.02085 0.02960 0.03347 0.03617 0.03677 0.03916 0.05171 0.05785 0.06397 0.06799 0.08045 0.08357 0.09891 0.10188 0.10223 0.10285 0.10710 0.10727 0.11488 0.13156 0.14392 0.15712 0.15979 0.15991 0.15999 0.16019 0.16030 0.16053 0.16309 0.17122 0.18532 0.19080 0.21699 0.22235 0.22799 0.24617 0.24913 0.25099 0.27495 0.28006 0.29416 0.30163 0.32037 0.32165 0.33615 0.34518 0.34661 0.34795 0.34812 0.34852 0.34906 0.34962 0.35151 0.35243 0.35599 0.35692 0.36542 0.37411 0.40340 0.48517 0.53367 0.54395 0.54423 0.55903 0.63167 0.85916 -1.12209170e-07 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 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 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 D66 D67 3.27872 3.06511 3.01481 3.00081 2.79790 2.58955 2.75271 2.75460 3.00494 2.91998 2.85973 2.05929 2.87709 2.84344 2.06443 2.85801 2.06850 2.06928 2.51720 2.52289 2.04865 2.05083 2.06227 2.06089 2.05601 2.05560 2.06198 2.06229 1.86772 1.76386 1.92090 1.78893 2.02046 2.07525 2.14728 2.11630 2.12060 1.85638 1.48527 2.00868 2.04809 1.99794 2.00184 1.48597 1.81084 2.04295 2.02784 2.00891 2.01496 1.81469 1.95964 1.94085 1.94732 1.94413 1.85938 2.32058 2.29621 1.66317 2.30016 2.33310 1.64860 1.95983 2.13715 2.18582 1.98166 2.12734 2.17406 1.93034 1.91609 1.84334 1.92610 1.92033 1.92613 1.84257 1.91674 1.92295 1.92422 1.92213 1.93328 -0.90825 0.95720 -3.11709 -1.54875 2.88678 0.59957 -3.05997 -1.13300 1.12055 0.64705 -2.60284 0.95172 -1.17786 3.02880 -3.08565 1.12338 -1.01076 2.05523 0.03423 -2.20751 0.01167 -2.00933 2.03211 -1.99577 2.26641 0.02467 -0.04726 -2.15490 2.04675 1.57518 -0.53246 -2.61399 -2.28577 1.88978 -0.19175 3.04694 -0.01335 1.19860 -1.86169 -1.22207 2.00083 -3.10401 -0.01325 -1.30721 1.78355 1.12562 -2.06680 -0.00613 3.10684 -1.60010 1.51287 2.25270 -0.91751 0.04722 -3.07806 2.16311 -0.96216 -2.04457 1.11334 0.04105 -3.04814 3.10312 0.01393 -0.02634 3.09843 -3.13836 -0.01359 -0.00002 0.00007 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 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 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00010 -0.00003 -0.00007 0.00000 0.00003 0.00014 0.00011 0.00007 -0.00008 -0.00002 0.00000 -0.00008 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00013 0.00009 -0.00010 0.00017 -0.00003 0.00000 -0.00027 -0.00019 -0.00009 0.00003 -0.00002 -0.00009 0.00002 0.00007 -0.00004 -0.00002 -0.00006 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00007 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00003 -0.00004 0.00004 0.00006 0.00004 -0.00005 -0.00005 -0.00005 0.00005 0.00004 0.00005 -0.00039 -0.00021 -0.00020 0.00055 0.00042 0.00030 0.00000 -0.00006 0.00006 0.00068 0.00036 -0.00012 -0.00011 -0.00011 0.00005 0.00004 0.00004 -0.00007 -0.00004 -0.00002 -0.00009 -0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00006 0.00002 0.00000 0.00007 0.00003 0.00001 0.00011 0.00007 0.00005 -0.00014 0.00010 -0.00017 0.00007 -0.00025 -0.00001 0.00003 0.00010 -0.00004 0.00002 0.00002 0.00009 0.00000 0.00001 0.00006 0.00007 -0.00002 -0.00001 -0.00007 0.00004 -0.00003 0.00008 -0.00004 0.00006 0.00021 0.00014 -0.00003 -0.00010 0.00004 -0.00006 0.00003 -0.00007 -0.00010 0.00003 0.00004 0.00002 -0.00004 -0.00009 -0.00017 -0.00017 -0.00008 0.00008 0.00005 0.00001 0.00008 0.00005 0.00002 0.00004 0.00002 0.00001 0.00009 0.00003 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00004 0.00003 0.00001 -0.00000 0.00011 -0.00014 0.00005 -0.00005 0.00018 -0.00003 0.00002 -0.00001 0.00002 0.00010 -0.00006 -0.00008 0.00007 0.00004 0.00005 -0.00001 0.00006 -0.00002 -0.00008 -0.00001 -0.00001 0.00003 -0.00006 0.00007 -0.00003 -0.00003 0.00003 -0.00000 -0.00002 0.00007 -0.00006 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00005 0.00006 -0.00006 -0.00010 -0.00008 0.00008 0.00009 0.00007 -0.00008 -0.00008 -0.00007 0.00001 -0.00014 -0.00014 0.00017 0.00022 0.00036 -0.00020 -0.00023 -0.00031 -0.00003 0.00003 -0.00033 -0.00037 -0.00033 -0.00008 -0.00008 -0.00009 -0.00001 -0.00008 -0.00001 0.00005 -0.00003 0.00005 -0.00005 -0.00012 -0.00005 0.00008 0.00016 0.00018 0.00008 0.00016 0.00018 0.00002 0.00010 0.00012 -0.00001 -0.00006 -0.00000 -0.00005 0.00012 0.00007 0.00011 -0.00006 0.00019 0.00002 0.00010 -0.00007 0.00005 0.00005 -0.00004 -0.00004 0.00002 0.00002 -0.00006 -0.00011 -0.00010 -0.00016 -0.00013 -0.00018 -0.00016 0.00001 -0.00012 0.00006 0.00000 0.00006 -0.00000 0.00006 -0.00009 0.00013 0.00000 -0.00004 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00005 0.00001 0.00002 0.00003 0.00001 0.00006 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00012 0.00009 0.00001 0.00003 0.00003 -0.00004 -0.00009 -0.00021 -0.00007 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00008 0.00001 0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00005 -0.00002 -0.00038 -0.00035 -0.00034 0.00071 0.00064 0.00065 -0.00020 -0.00029 -0.00026 0.00064 0.00038 -0.00045 -0.00048 -0.00044 -0.00003 -0.00004 -0.00006 -0.00007 -0.00012 -0.00003 -0.00004 -0.00009 0.00001 -0.00007 -0.00012 -0.00002 0.00014 0.00019 0.00019 0.00015 0.00019 0.00019 0.00012 0.00016 0.00017 -0.00015 0.00004 -0.00017 0.00002 -0.00013 0.00006 0.00014 0.00004 0.00015 0.00004 0.00013 0.00002 0.00005 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00012 -0.00007 -0.00013 -0.00008 -0.00017 -0.00012 0.00004 0.00015 -0.00015 -0.00004 0.00004 -0.00001 0.00003 -0.00002 3.27862 3.06525 3.01481 3.00077 2.79786 2.58950 2.75269 2.75455 3.00493 2.91998 2.85976 2.05930 2.87710 2.84349 2.06445 2.85803 2.06853 2.06929 2.51726 2.52291 2.04865 2.05084 2.06229 2.06090 2.05603 2.05561 2.06199 2.06231 1.86760 1.76395 1.92091 1.78896 2.02048 2.07521 2.14719 2.11609 2.12053 1.85641 1.48528 2.00869 2.04805 1.99793 2.00187 1.48599 1.81083 2.04295 2.02788 2.00893 2.01489 1.81469 1.95965 1.94087 1.94728 1.94416 1.85936 2.32051 2.29627 1.66316 2.30017 2.33310 1.64858 1.95982 2.13717 2.18580 1.98166 2.12734 2.17406 1.93042 1.91611 1.84336 1.92608 1.92029 1.92609 1.84260 1.91677 1.92297 1.92419 1.92208 1.93326 -0.90863 0.95685 -3.11743 -1.54804 2.88742 0.60022 -3.06017 -1.13329 1.12029 0.64769 -2.60246 0.95127 -1.17834 3.02836 -3.08569 1.12334 -1.01081 2.05516 0.03411 -2.20754 0.01163 -2.00942 2.03212 -1.99584 2.26630 0.02464 -0.04712 -2.15472 2.04694 1.57533 -0.53227 -2.61380 -2.28564 1.88994 -0.19159 3.04679 -0.01331 1.19843 -1.86167 -1.22220 2.00089 -3.10387 -0.01321 -1.30707 1.78359 1.12575 -2.06678 -0.00608 3.10690 -1.60008 1.51290 2.25271 -0.91750 0.04710 -3.07813 2.16299 -0.96224 -2.04473 1.11322 0.04110 -3.04799 3.10297 0.01389 -0.02630 3.09842 -3.13833 -0.01361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.001220 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.892876e-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 1 2 2 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 12 12 13 14 14 14 15 15 15 11 3 4 5 6 10 14 15 8 9 10 16 11 12 17 13 18 19 11 13 20 21 22 23 24 25 26 27 1.735 1.622 1.5954 1.588 1.4806 1.3703 1.4567 1.4577 1.5901 1.5452 1.5133 1.0897 1.5225 1.5047 1.0925 1.5124 1.0946 1.095 1.332 1.3351 1.0841 1.0853 1.0913 1.0906 1.088 1.0878 1.0912 1.0913 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 3 3 7 1 1 8 8 8 13 9 9 12 4 4 4 22 22 23 5 5 5 25 25 26 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 10 14 15 9 10 16 10 16 16 11 12 17 12 17 17 13 18 19 18 19 19 7 11 11 8 10 10 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.0124 101.0616 110.0593 102.498 115.7637 118.9031 123.0301 121.255 121.5012 106.3629 85.1 115.0887 117.3467 114.4737 114.6971 85.1399 103.7537 117.0525 116.1866 115.1019 115.4485 103.9739 112.2792 111.2022 111.5733 111.3907 106.5347 132.9592 131.5634 95.2928 131.7897 133.6766 94.4576 112.2898 122.4498 125.238 113.5408 121.8874 124.5646 110.6004 109.7841 105.6156 110.3573 110.0269 110.3593 105.5715 109.8208 110.1767 110.2496 110.1297 110.7687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 7 7 12 12 17 17 7 7 11 11 17 17 7 7 18 18 19 19 3 3 7 7 8 8 20 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 3 3 3 4 4 4 5 5 5 10 10 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 13 13 13 10 10 10 14 14 14 15 15 15 7 11 22 23 24 25 26 27 11 12 17 11 12 17 11 12 17 13 18 19 13 18 19 13 18 19 3 11 3 11 3 11 1 10 1 10 1 10 13 20 13 20 13 20 12 21 12 21 12 21 1 8 1 8 9 21 9 -52.0388 54.8436 -178.5962 -88.7369 165.4003 34.3528 -175.3233 -64.9163 64.2028 37.0731 -149.1319 54.5294 -67.4867 173.5376 -176.7949 64.3651 -57.9122 117.7562 1.9613 -126.4812 0.6687 -115.1262 116.4313 -114.3493 129.8559 1.4133 -2.7078 -123.4667 117.2703 90.2514 -30.5075 -149.7705 -130.9648 108.2763 -10.9867 174.5766 -0.7648 68.6747 -106.6668 -70.0195 114.6391 -177.8469 -0.7592 -74.8979 102.1898 64.4934 -118.4189 -0.3513 178.0089 -91.6789 86.6813 129.0704 -52.5694 2.7054 -176.3597 123.9374 -55.1278 -117.145 63.7899 2.3523 -174.6453 177.7959 0.7983 -1.5092 177.5269 -179.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0278200198 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9933,-1.5704,-2.3192;-2.0377,-.1083,.085;-.6479,-.8327,-.2977;-1.8134,.6108,1.4842;-2.0283,1.1125,-.9221;-3.1388,-1.0813,.0249;1.1418,.9665,.3718;2.4153,.6953,-.5067;1.5546,.7043,1.8285;.5319,-.1793,-.3875;1.6023,-.4076,-1.1362;3.4474,.248,.4787;2.9777,.2352,1.7222;-2.0054,-.1078,2.7102;-3.0337,2.1347,-.8491;.6707,1.9366,.2122;2.7289,1.4916,-1.1845;.9236,-.0395,2.3224;1.4804,1.6133,2.4307;4.4452,-.0511,.1846;3.5393,-.0951,2.5878;-1.4275,-1.0314,2.7326;-3.0589,-.3362,2.8639;-1.6616,.5421,3.5096;-2.8742,2.792,-1.6995;-2.9374,2.7128,.0699;-4.0357,1.7096,-.9102; 0.000000 4.916025 0.000000 3.406877 1.613324 0.000000 5.806441 1.589054 2.572386 0.000000 5.032166 1.582592 2.465536 2.467350 0.000000 5.663302 1.470614 2.524016 2.597971 2.634856 0.000000 3.795064 3.368535 2.624576 3.177640 3.427075 4.757924 0.000000 2.931959 4.563472 3.429502 4.674714 4.482365 5.855517 1.570711 0.000000 4.750811 4.074952 3.425508 3.386925 4.535373 5.335743 1.536624 2.488831 0.000000 2.793251 2.613662 1.351612 3.102921 2.916954 3.802344 1.503842 2.079983 2.595715 0.000000 1.704233 3.851052 2.438676 4.423889 3.941706 4.927487 2.091513 1.507854 3.166773 1.326048 0.000000 3.639946 5.510786 4.306065 5.368351 5.717732 6.734371 2.417325 1.495478 2.369140 3.071374 2.538203 0.000000 4.534544 5.287071 4.285474 4.811756 5.729030 6.482773 2.393538 2.344424 1.502178 3.256537 3.236646 1.329330 0.000000 6.589710 2.625389 3.378720 1.434020 3.831838 3.073013 4.065390 5.525979 3.756449 4.004894 5.282109 5.902526 5.091716 0.000000 6.415518 2.625902 3.847210 3.042229 1.435625 3.334226 4.504399 5.646211 5.501636 4.275546 5.294995 6.879429 6.808541 4.330641 0.000000 4.522862 3.396143 3.109316 3.089799 3.041462 4.863716 1.090176 2.258574 2.216409 2.203650 2.860299 3.260721 3.239949 4.193041 3.858504 0.000000 3.347295 5.185785 4.194235 5.341400 4.779490 6.520188 2.283999 1.091676 3.328209 2.872972 2.208736 2.197450 3.176367 6.335671 5.808036 2.526831 0.000000 5.003178 3.712086 3.156419 2.935419 4.535046 4.781916 2.205537 3.281611 1.093343 2.741618 3.543729 3.138722 2.157590 2.955352 5.517674 2.902054 4.231015 0.000000 5.741052 4.565431 4.237455 3.570743 4.878780 5.863944 2.184431 3.216346 1.092828 3.472058 4.101392 3.089180 2.154735 3.897595 5.604059 2.383637 3.826579 1.747440 0.000000 3.819534 6.483970 5.175246 6.426352 6.669692 7.655370 3.461685 2.270649 3.410089 3.957027 3.155016 1.082420 2.144721 6.927693 7.860013 4.266003 2.683298 4.119735 4.074935 0.000000 5.352073 6.112854 5.138298 5.510713 6.691410 7.220680 3.433008 3.385898 2.270329 4.231327 4.209288 2.138799 1.083362 5.546078 7.745166 4.242653 4.171850 2.629738 2.679974 2.568651 0.000000 6.124822 2.869534 3.135268 2.098667 4.279456 3.203616 4.020745 5.314305 3.566935 3.781621 4.953463 5.521032 4.693717 1.089754 5.043041 4.423146 6.243786 2.584477 3.942233 6.476271 5.056312 0.000000 7.342516 2.969319 4.006854 2.086074 4.182635 2.936249 5.055060 6.510906 4.841423 4.846665 6.142696 6.954325 6.170146 1.088853 4.460075 5.109562 7.295832 4.030048 4.959193 7.973191 6.608351 1.778186 0.000000 7.196887 3.505986 4.172828 2.032221 4.483193 4.118343 4.229000 5.724922 3.632642 4.529787 5.756560 5.947625 4.981140 1.086067 4.839071 4.272804 6.497058 2.903562 3.490474 6.978551 5.320205 1.770396 1.772261 0.000000 6.565534 3.506517 4.478767 4.002277 2.034856 4.247978 4.873448 5.813489 6.034859 4.706430 5.531041 7.153900 7.244977 5.348707 1.086577 4.117335 5.775010 6.214118 6.116361 8.075047 8.237010 6.029461 5.535723 5.802267 0.000000 6.954558 2.961178 4.236481 2.771649 2.090880 3.799715 4.447577 5.749290 5.225489 4.539785 5.639185 6.856279 6.622536 3.974396 1.089989 3.693456 5.930633 5.249422 5.128326 7.883929 7.494825 4.836244 4.137403 4.262764 1.772278 0.000000 7.006569 2.878730 4.279653 3.446568 2.094364 3.076951 5.385359 6.542647 6.305791 4.970259 6.026576 7.749953 7.634876 4.531269 1.090166 4.843726 6.773659 6.172767 6.449660 8.730658 8.536574 5.252236 4.402682 5.151109 1.772999 1.781370 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6425,-2.2352,-.6029;1.9114,-.4015,-.3435;.3854,-.6841,-.7843;2.0383,1.1632,-.097;1.9088,-.9719,1.1327;2.8308,-.9786,-1.3355;-.9791,.8514,.8493;-2.4101,.2183,.9855;-1.1701,2.2154,.1681;-.6834,-.3259,-.0385;-1.888,-.8676,.0789;-3.3124,1.2176,.3345;-2.6436,2.2734,-.1183;2.3299,2.0496,-1.1858;3.0509,-.8082,1.9871;-.4051,.8946,1.7751;-2.7149,-.109,1.9813;-.58,2.3208,-.7462;-.8611,3.0325,.8248;-4.3788,1.0627,.2325;-3.0908,3.0977,-.6606;1.6351,1.9149,-2.0145;3.349,1.9043,-1.5408;2.2274,3.0601,-.8012;2.8463,-1.37,2.8944;3.1996,.2405,2.2444;3.9541,-1.2016,1.5204; 0.7277859 0.3522147 0.2898469 -101.56430 -77.21555 -19.18961 -19.17303 -19.17194 -19.10855 -10.24639 -10.22832 -10.22727 -10.22565 -10.19148 -10.19117 -10.17124 -10.17012 -10.16725 -9.47916 -7.24341 -7.23416 -7.23375 -6.69641 -4.85917 -4.85835 -4.85678 -1.13688 -1.08026 -1.06176 -0.99898 -0.91856 -0.86300 -0.79519 -0.74822 -0.72306 -0.71254 -0.68344 -0.62716 -0.60078 -0.57172 -0.54271 -0.53259 -0.51969 -0.50898 -0.49335 -0.48699 -0.48139 -0.46845 -0.45695 -0.44280 -0.43664 -0.41688 -0.41595 -0.39946 -0.37687 -0.37477 -0.37050 -0.36621 -0.35292 -0.35157 -0.34606 -0.34126 -0.33569 -0.32362 -0.31832 -0.31550 -0.25516 -0.23764 -0.00471 -0.00429 0.01072 0.01433 0.01692 0.01773 0.02684 0.03552 0.03717 0.04074 0.04789 0.05116 0.05466 0.05997 0.06628 0.07046 0.07280 0.07983 0.08494 0.09179 0.09283 0.09615 0.10157 0.10530 0.10913 0.11137 0.11539 0.11925 0.12256 0.12945 0.13121 0.13270 0.14012 0.14316 0.14809 0.15011 0.15613 0.16511 0.16614 0.16938 0.17191 0.18175 0.18213 0.18695 0.18847 0.19676 0.19796 0.20491 0.20766 0.20999 0.21455 0.21657 0.21786 0.22161 0.22456 0.22992 0.23211 0.23468 0.24207 0.25036 0.25480 0.25608 0.26094 0.27128 0.27162 0.27877 0.28429 0.29081 0.29273 0.30071 0.30220 0.31061 0.31471 0.32383 0.32554 0.33083 0.34002 0.34490 0.35617 0.35966 0.36457 0.37666 0.38002 0.38690 0.39722 0.40418 0.40611 0.42500 0.43988 0.44499 0.45088 0.45729 0.46580 0.47832 0.48083 0.48572 0.49801 0.50562 0.50783 0.52308 0.53237 0.54041 0.54226 0.55429 0.56659 0.57667 0.58657 0.59767 0.59970 0.61713 0.62414 0.63011 0.63758 0.64118 0.64482 0.66641 0.67587 0.68312 0.68470 0.69535 0.70297 0.70444 0.70597 0.71757 0.72839 0.73961 0.74603 0.74902 0.75732 0.76383 0.77049 0.79042 0.79930 0.80626 0.82424 0.84682 0.84803 0.85946 0.87029 0.88552 0.88716 0.90197 0.92593 0.93742 0.95627 0.97056 0.97903 1.00223 1.01762 1.02530 1.02983 1.04658 1.06602 1.06887 1.07992 1.08797 1.09186 1.11545 1.13306 1.15468 1.15561 1.16357 1.17186 1.18644 1.20847 1.22690 1.23382 1.24121 1.25782 1.27076 1.30061 1.32312 1.33367 1.34217 1.37373 1.38497 1.39857 1.43010 1.45379 1.46047 1.46921 1.47506 1.50128 1.52629 1.54452 1.54903 1.56769 1.57116 1.57735 1.58072 1.58993 1.59691 1.61490 1.63209 1.64201 1.64620 1.66386 1.67070 1.67953 1.69180 1.70294 1.71543 1.71718 1.72930 1.74133 1.75262 1.75471 1.78958 1.79415 1.80233 1.82044 1.83886 1.84966 1.85567 1.88066 1.89148 1.90736 1.92520 1.94103 1.95800 1.97440 2.01078 2.02413 2.03512 2.04065 2.05481 2.09202 2.11180 2.13340 2.14015 2.14693 2.16975 2.17674 2.20028 2.20384 2.23321 2.26088 2.28505 2.29626 2.32525 2.35927 2.37572 2.42990 2.43379 2.44324 2.45390 2.47280 2.48186 2.49464 2.50648 2.51582 2.52126 2.52983 2.57187 2.59225 2.59827 2.61219 2.63391 2.65624 2.66635 2.68259 2.69666 2.71674 2.74170 2.77089 2.78029 2.78616 2.79188 2.80497 2.81688 2.83668 2.84690 2.85594 2.86947 2.88454 2.89049 2.92740 2.93947 2.96953 2.98530 3.01150 3.03566 3.03810 3.04774 3.05320 3.09957 3.10497 3.11058 3.12510 3.13144 3.17126 3.17994 3.19867 3.22566 3.24801 3.31117 3.36790 3.42406 3.45266 3.46803 3.50975 3.55275 3.60911 3.71472 3.78504 3.79411 3.81082 3.82165 3.86542 4.00445 4.01020 4.02724 4.04259 4.06370 4.16142 4.25710 4.32988 4.64914 5.00713 5.01791 5.04307 5.06096 5.08213 5.09992 5.14339 5.21361 5.27775 5.48307 5.51524 5.66401 7.32543 9.81197 13.95551 13.97333 14.14651 23.55920 23.72482 23.88664 23.91417 23.93267 23.94287 23.96869 24.26195 24.31864 25.87534 26.04124 26.71044 49.88094 49.88678 49.93048 49.95636 163.42705 215.80977 1-A. 0.6793 6.0703 4.1680 7.3947 -100.4176 -99.9760 -99.7492 5.0034 9.6448 -10.2554 -0.3700 0.0716 0.2984 5.0034 9.6448 -10.2554 28.7566 19.5047 18.8028 17.8366 24.0065 43.3009 16.7539 3.8810 -7.2319 -19.6010 -3127.3619 -1323.0865 -590.7953 54.0708 140.6871 44.6541 -28.0410 58.0948 -32.5510 -760.0963 -624.7316 -325.8734 -89.0284 23.3879 26.9149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; 0.000000 4.953486 0.000000 3.447338 1.621987 0.000000 5.830477 1.595369 2.586550 0.000000 5.033900 1.587962 2.478067 2.482601 0.000000 5.747047 1.480583 2.543689 2.605902 2.643193 0.000000 3.840855 3.386519 2.644673 3.125608 3.542310 4.772617 0.000000 2.974716 4.600739 3.467220 4.648394 4.586008 5.907368 1.590148 0.000000 4.812225 4.095039 3.443088 3.375931 4.664378 5.315939 1.545185 2.510096 0.000000 2.824307 2.632813 1.370332 3.087423 2.972354 3.837252 1.513303 2.099421 2.612667 0.000000 1.735022 3.875231 2.464588 4.410427 3.981860 4.982606 2.106258 1.522491 3.192322 1.332045 0.000000 3.709476 5.549187 4.343591 5.364158 5.831221 6.765739 2.435231 1.504682 2.383820 3.096494 2.569815 0.000000 4.607213 5.320552 4.315967 4.820753 5.854350 6.484250 2.409061 2.360151 1.512393 3.281324 3.269484 1.335057 0.000000 6.691567 2.660568 3.443233 1.456671 3.866864 3.091163 4.002467 5.509059 3.691601 4.026343 5.316301 5.894064 5.072198 0.000000 6.426418 2.658083 3.886176 3.097040 1.457673 3.349364 4.653758 5.778604 5.683185 4.354990 5.355222 7.032216 6.983691 4.383253 0.000000 4.553949 3.401170 3.119570 2.990885 3.169067 4.874110 1.089731 2.277191 2.229407 2.203555 2.865084 3.281272 3.259539 4.074467 4.024261 0.000000 3.379811 5.223062 4.234008 5.293715 4.885513 6.585925 2.302643 1.092452 3.349926 2.891135 2.218700 2.206852 3.191851 6.294035 5.938903 2.549223 0.000000 5.050629 3.722321 3.154796 2.966490 4.641651 4.732552 2.206405 3.295065 1.094604 2.745466 3.556823 3.149366 2.168616 2.938662 5.681832 2.907861 4.245965 0.000000 5.803145 4.578685 4.252230 3.535336 5.023480 5.829962 2.193290 3.241249 1.095016 3.488679 4.127778 3.107142 2.166664 3.766216 5.812195 2.400579 3.853752 1.754838 0.000000 3.893285 6.525528 5.216032 6.427348 6.776955 7.695173 3.481412 2.278121 3.426232 3.983863 3.188517 1.084098 2.151230 6.932712 8.004799 4.288709 2.691668 4.132127 4.094926 0.000000 5.433129 6.148469 5.170374 5.537761 6.819126 7.212093 3.449796 3.403090 2.280170 4.259634 4.247038 2.145727 1.085253 5.539665 7.927917 4.263234 4.188062 2.646434 2.689663 2.576297 0.000000 6.257089 2.899484 3.204498 2.105110 4.315976 3.215583 3.940206 5.292553 3.448031 3.803422 4.999643 5.494711 4.634306 1.091306 5.096043 4.297279 6.204537 2.483301 3.754230 6.469410 5.002307 0.000000 7.438626 2.980388 4.053070 2.094435 4.180329 2.933146 4.994094 6.495013 4.778060 4.859872 6.172223 6.946003 6.148912 1.090575 4.464150 4.996100 7.257383 4.003556 4.835913 7.978825 6.598330 1.791185 0.000000 7.276607 3.527097 4.226194 2.039328 4.500341 4.132057 4.134915 5.671966 3.567225 4.530819 5.764273 5.921637 4.963944 1.087996 4.876071 4.101559 6.402284 2.936280 3.336098 6.966333 5.333588 1.785475 1.788491 0.000000 6.525905 3.523854 4.491688 4.027844 2.039450 4.273703 5.010680 5.927138 6.207406 4.757629 5.557297 7.289754 7.407352 5.382300 1.087776 4.285357 5.893841 6.363625 6.327568 8.200519 8.407675 6.064837 5.531699 5.812444 0.000000 6.971045 2.957376 4.262015 2.794677 2.096204 3.765103 4.582558 5.870232 5.412185 4.605216 5.691279 7.009187 6.805184 3.981015 1.091154 3.834909 6.042159 5.427072 5.345544 8.030557 7.691184 4.846619 4.084995 4.261888 1.787593 0.000000 6.997566 2.916318 4.303647 3.534940 2.100754 3.093026 5.515667 6.657940 6.464040 5.034571 6.071230 7.880261 7.785430 4.618525 1.091319 4.992402 6.892708 6.313641 6.636365 8.852567 8.693774 5.326074 4.449175 5.232770 1.786425 1.796135 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6335,-2.3009,-.5939;1.92,-.3634,-.3726;.3895,-.6593,-.8205;2.0026,1.1822,.0143;1.9654,-1.0756,1.046;2.8544,-.813,-1.4293;-.9938,.8609,.8437;-2.4367,.2089,.9907;-1.2028,2.2313,.1612;-.6927,-.3223,-.0504;-1.8931,-.8845,.0813;-3.3512,1.215,.3461;-2.6897,2.2806,-.1112;2.3058,2.1966,-.9862;3.1417,-.9921,1.9029;-.408,.8985,1.7619;-2.7327,-.1228,1.9886;-.6213,2.3286,-.7611;-.8892,3.0515,.8153;-4.4191,1.0538,.2518;-3.1477,3.1076,-.6442;1.6128,2.1265,-1.8263;3.3336,2.079,-1.3313;2.1832,3.1522,-.4808;2.9166,-1.6108,2.7688;3.3032,.0425,2.2097;4.0167,-1.3818,1.38; 0.7125029 0.3498374 0.2826437 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 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= 418 RedAO= T EigKep= 1.51D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 2.67248886e-01 2.38823226e+00 1.63980711e+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 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003134889 -0.009693901 -0.010180551 0.005696533 0.002564786 -0.002065917 -0.007747045 -0.008338884 0.000511093 0.001258905 0.004966718 -0.003438834 0.004108404 -0.002499335 -0.002392952 -0.009116724 -0.006400438 0.000279121 -0.005411493 0.006702022 0.003058344 0.007033188 0.003676714 -0.003899732 -0.002487829 0.000623661 0.004859445 0.003111394 0.003364578 -0.000392083 -0.000606107 0.003064970 0.000494924 0.005940568 0.000196281 -0.001466526 0.002854970 -0.001820758 0.005473957 -0.001454048 -0.004803295 0.012305707 -0.008676590 0.010182809 -0.000760640 -0.000912329 -0.000382520 -0.000403549 0.000257142 0.000584487 -0.000762271 -0.001306240 -0.000798696 -0.000088355 -0.000172986 0.001500796 0.000909048 0.001037189 -0.000459698 -0.000449233 0.000674209 -0.000396102 0.001204947 0.001544720 -0.001243185 -0.001748765 -0.002201303 0.000056614 -0.001311305 0.001040811 0.002229778 0.000471608 0.001382804 -0.000192407 -0.001785923 0.001795103 -0.000574474 0.001970326 -0.000778137 -0.002110519 -0.000391885 0.012305707 0.003973037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1452.90635966913 -1452.90638806099 -0.000028391858 -1452.90638819558 -0.000000134590 -1452.90638832266 -0.000000127075 -1452.90638833413 -0.000000011474 -1452.90638833679 -0.000000002658 -1452.90638833689 -0.000000000097 -1452.90638833689 -0.000000000004 -1452.90638833688 0.000000000012 -1452.90638833680 0.000000000081 -1452.90638834 10 1.448691189170e+03 -6.082820795861e+03 1.854257714073e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549363966 LenY= 7549176036 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) PT14806.300S 2024-08-22T18:54:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 0.382924 0.710752 -0.196403 -0.250069 -0.306466 -0.251839 0.221515 -0.300874 -0.360713 -0.781135 0.121950 -0.237018 -0.277333 -0.334486 -0.330909 0.201202 0.179447 0.179260 0.178300 0.154721 0.154521 0.192744 0.194534 0.184514 0.188590 0.185479 0.196795 -0.00000 -101.56441 -77.21674 -19.19007 -19.17165 -19.17011 -19.10833 -10.25060 -10.23139 -10.23063 -10.22970 -10.19641 -10.19511 -10.17395 -10.17315 -10.17033 -9.47861 -7.24299 -7.23362 -7.23325 -6.69672 -4.85952 -4.85867 -4.85718 -1.12897 -1.07247 -1.05360 -0.99404 -0.91186 -0.85705 -0.79296 -0.74494 -0.72189 -0.71112 -0.68035 -0.62557 -0.60005 -0.56760 -0.53704 -0.53222 -0.51701 -0.50555 -0.49015 -0.48282 -0.47802 -0.46479 -0.45472 -0.44088 -0.43631 -0.41609 -0.41343 -0.39891 -0.37684 -0.37490 -0.37014 -0.36676 -0.35203 -0.35065 -0.34632 -0.33960 -0.33391 -0.32258 -0.31792 -0.31523 -0.25618 -0.24067 -0.00696 -0.00579 0.00898 0.01156 0.01511 0.01747 0.02369 0.03488 0.03543 0.04029 0.04640 0.05023 0.05388 0.05924 0.06533 0.07002 0.07210 0.07846 0.08464 0.08901 0.09140 0.09292 0.10015 0.10416 0.10739 0.10985 0.11385 0.11637 0.12059 0.12812 0.12922 0.13101 0.13815 0.14042 0.14633 0.14837 0.15359 0.16249 0.16279 0.16795 0.17196 0.17924 0.18058 0.18224 0.18665 0.19429 0.19687 0.20301 0.20591 0.20980 0.21358 0.21422 0.21699 0.22016 0.22300 0.22796 0.23116 0.23335 0.24135 0.24892 0.25085 0.25524 0.26191 0.26750 0.27074 0.27742 0.28272 0.28835 0.29157 0.30003 0.30279 0.30610 0.31312 0.32177 0.32270 0.32913 0.33874 0.34186 0.35463 0.35761 0.36456 0.37249 0.37822 0.38842 0.39300 0.40109 0.40526 0.42219 0.43648 0.44153 0.44696 0.45571 0.46535 0.47455 0.47968 0.48706 0.49569 0.50015 0.50458 0.51699 0.52792 0.53665 0.53968 0.54928 0.56080 0.57207 0.58643 0.59640 0.59790 0.61395 0.62318 0.62947 0.63615 0.63964 0.64345 0.66399 0.67017 0.68104 0.68347 0.69279 0.69891 0.70233 0.70414 0.71850 0.72386 0.73642 0.74209 0.74338 0.75204 0.76041 0.76855 0.78934 0.79759 0.80653 0.82352 0.84496 0.84673 0.86006 0.87030 0.88552 0.88656 0.89862 0.91885 0.93543 0.95547 0.96976 0.97040 0.99796 1.00998 1.02271 1.02325 1.04580 1.06225 1.06477 1.07608 1.08151 1.08508 1.11272 1.13322 1.14471 1.15328 1.15932 1.17099 1.18438 1.20489 1.22112 1.22936 1.23837 1.25652 1.27348 1.30611 1.31688 1.33138 1.33879 1.37164 1.38432 1.40211 1.41741 1.44503 1.45126 1.46257 1.46847 1.49527 1.51757 1.53623 1.54318 1.56179 1.56607 1.56805 1.57276 1.58610 1.59382 1.60513 1.62997 1.63306 1.63707 1.66335 1.66792 1.67373 1.68855 1.69827 1.70828 1.71276 1.72686 1.74198 1.74595 1.75258 1.78503 1.79540 1.79824 1.81284 1.83305 1.84711 1.85041 1.87074 1.88661 1.90062 1.92018 1.93287 1.95482 1.96736 1.98779 2.00678 2.01732 2.02597 2.04700 2.08206 2.10241 2.12253 2.13204 2.14186 2.15994 2.16903 2.18661 2.19579 2.22731 2.25269 2.27566 2.29210 2.31530 2.34581 2.36820 2.41403 2.42985 2.43624 2.45308 2.47494 2.48427 2.49010 2.50125 2.51242 2.51638 2.52542 2.56487 2.57895 2.59285 2.60989 2.62756 2.64872 2.65363 2.66755 2.68835 2.71156 2.73712 2.75889 2.76654 2.77576 2.77965 2.80299 2.81220 2.83815 2.84430 2.84494 2.86326 2.87933 2.88508 2.92001 2.93278 2.96058 2.96999 2.99402 3.01697 3.02525 3.03553 3.04638 3.07702 3.07989 3.09143 3.10880 3.11435 3.15529 3.15783 3.17864 3.20343 3.22612 3.29008 3.34377 3.40226 3.44321 3.45067 3.49116 3.53944 3.59695 3.70220 3.78043 3.78903 3.80600 3.81695 3.85046 3.98209 3.99376 4.01709 4.02092 4.04125 4.14408 4.24039 4.30536 4.61722 5.00620 5.01596 5.03955 5.06053 5.07987 5.10437 5.14629 5.20399 5.26332 5.44989 5.48037 5.63722 7.31305 9.79926 13.94616 13.96864 14.12869 23.53762 23.71579 23.86385 23.90192 23.91715 23.92735 23.94776 24.22332 24.28953 25.86887 26.02718 26.68444 49.87895 49.88358 49.92475 49.94908 163.41056 215.79599 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 0.402603 0.697113 -0.191412 -0.262928 -0.313001 -0.286696 0.221489 -0.325496 -0.331338 -0.820664 0.161696 -0.241401 -0.289257 -0.321530 -0.309078 0.203057 0.181784 0.178699 0.179818 0.156651 0.157265 0.194223 0.196097 0.186332 0.190622 0.187740 0.197612 -0.00000 2.79953165e-01 2.38461810e+00 1.81761259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7116 6.0611 4.6199 7.6542 -99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923 0.0221 1.7311 -1.7531 3.4317 10.8261 -10.1923 31.3342 22.8045 21.1622 24.0136 20.6806 48.2501 12.5427 1.7729 -7.0302 -19.1167 -3164.5744 -1375.6796 -572.0112 32.6219 155.6201 42.1007 -27.1606 63.9205 -33.1491 -762.2570 -641.6186 -329.7621 -90.6962 25.1853 20.7057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1452.9063883 3.02E-9 2.224E-5 -2.6907209,-2.3257455,5.0164664,-9.6416398,-0.0241484,-4.3042052 C01 [X(C9H12Cl1O4P1)] 0.3735688 2.3705684 1.8191604 0.000005307 -0.000001952 0.000025377 -0.000072261 -0.000010741 0.000001257 0.000088863 -0.000022874 0.000011072 -0.000016569 0.000042871 0.000013856 0.000001108 0.000010097 -0.000003812 0.000006988 0.000017170 -0.000003337 0.000009908 0.000019286 -0.000007808 -0.000018739 -0.000012114 0.000003219 -0.000007849 0.000024299 0.000010191 -0.000075388 -0.000028544 0.000015260 0.000040761 -0.000025355 -0.000058297 0.000031063 0.000011307 -0.000007566 0.000000593 -0.000002115 0.000023845 0.000023737 -0.000010408 -0.000038942 0.000020056 -0.000041341 -0.000008114 -0.000002817 0.000003172 0.000002373 0.000007587 0.000004051 -0.000001004 -0.000007620 -0.000004228 0.000008911 -0.000010081 0.000009605 0.000006649 0.000004109 0.000001411 0.000010794 0.000000371 0.000013925 0.000012534 -0.000000736 0.000001327 0.000011951 -0.000011550 0.000005938 0.000004503 -0.000000350 0.000011866 0.000007189 -0.000002433 -0.000005299 -0.000018731 -0.000004064 0.000000645 -0.000007002 -0.000009994 -0.000011997 -0.000014368 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; Gaussian 16 GINC-GRINYON ALCAMI Optimization Heptenophos CONF35 octanol EM64L-G16RevC.01 75 C1[X(C9H12ClO4P)] 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; Optimization Heptenophos CONF35 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 (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 1 2 2 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 12 12 13 14 14 14 15 15 15 11 3 4 5 6 10 14 15 8 9 10 16 11 12 17 13 18 19 11 13 20 21 22 23 24 25 26 27 1.735 1.622 1.5954 1.588 1.4806 1.3703 1.4567 1.4577 1.5901 1.5452 1.5133 1.0897 1.5225 1.5047 1.0925 1.5124 1.0946 1.095 1.332 1.3351 1.0841 1.0853 1.0913 1.0906 1.088 1.0878 1.0912 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 2 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 3 3 7 1 1 8 8 8 13 9 9 12 4 4 4 22 22 23 5 5 5 25 25 26 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 10 14 15 9 10 16 10 16 16 11 12 17 12 17 17 13 18 19 18 19 19 7 11 11 8 10 10 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.0124 101.0616 110.0593 102.498 115.7637 118.9031 123.0301 121.255 121.5012 106.3629 85.1 115.0887 117.3467 114.4737 114.6971 85.1399 103.7537 117.0525 116.1866 115.1019 115.4485 103.9739 112.2792 111.2022 111.5733 111.3907 106.5347 132.9592 131.5634 95.2928 131.7897 133.6766 94.4576 112.2898 122.4498 125.238 113.5408 121.8874 124.5646 110.6004 109.7841 105.6156 110.3573 110.0269 110.3593 105.5715 109.8208 110.1767 110.2496 110.1297 110.7687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D66 D67 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 7 7 12 12 17 17 7 7 11 11 17 17 7 7 18 18 19 19 3 3 7 7 8 8 20 20 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 4 4 4 5 5 5 10 10 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 13 13 13 13 10 10 10 14 14 14 15 15 15 7 11 22 23 24 25 26 27 11 12 17 11 12 17 11 12 17 13 18 19 13 18 19 13 18 19 3 11 3 11 3 11 1 10 1 10 1 10 13 20 13 20 13 20 12 21 12 21 12 21 1 8 1 8 9 21 9 21 -52.0388 54.8436 -178.5962 -88.7369 165.4003 34.3528 -175.3233 -64.9163 64.2028 37.0731 -149.1319 54.5294 -67.4867 173.5376 -176.7949 64.3651 -57.9122 117.7562 1.9613 -126.4812 0.6687 -115.1262 116.4313 -114.3493 129.8559 1.4133 -2.7078 -123.4667 117.2703 90.2514 -30.5075 -149.7705 -130.9648 108.2763 -10.9867 174.5766 -0.7648 68.6747 -106.6668 -70.0195 114.6391 -177.8469 -0.7592 -74.8979 102.1898 64.4934 -118.4189 -0.3513 178.0089 -91.6789 86.6813 129.0704 -52.5694 2.7054 -176.3597 123.9374 -55.1278 -117.145 63.7899 2.3523 -174.6453 177.7959 0.7983 -1.5092 177.5269 -179.8149 -0.7789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00141 0.00247 0.00323 0.00366 0.00459 0.00839 0.00921 0.01105 0.01293 0.01492 0.01578 0.01984 0.02654 0.03117 0.03548 0.04253 0.04567 0.05017 0.05274 0.06311 0.06831 0.08349 0.08374 0.08390 0.08412 0.08455 0.08998 0.10165 0.10511 0.10823 0.11124 0.11277 0.11860 0.11996 0.12484 0.13484 0.13739 0.14146 0.14806 0.15126 0.16981 0.18583 0.18773 0.18938 0.18992 0.19032 0.19323 0.19817 0.23940 0.24023 0.25298 0.26210 0.26533 0.29884 0.30993 0.31473 0.32470 0.32715 0.33465 0.33673 0.33869 0.33940 0.34130 0.34385 0.34411 0.35421 0.35504 0.35527 0.35790 0.37535 0.40374 0.43043 0.51132 0.54100 0.61534 Angle between quadratic step and forces= 73.69 degrees. 1 2 3 0.00225744 0.00000470 0.00000000 0.00000378 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 D66 D67 3.27872 3.06511 3.01481 3.00081 2.79790 2.58955 2.75271 2.75460 3.00494 2.91998 2.85973 2.05929 2.87709 2.84344 2.06443 2.85801 2.06850 2.06928 2.51720 2.52289 2.04865 2.05083 2.06227 2.06089 2.05601 2.05560 2.06198 2.06229 1.86772 1.76386 1.92090 1.78893 2.02046 2.07525 2.14728 2.11630 2.12060 1.85638 1.48527 2.00868 2.04809 1.99794 2.00184 1.48597 1.81084 2.04295 2.02784 2.00891 2.01496 1.81469 1.95964 1.94085 1.94732 1.94413 1.85938 2.32058 2.29621 1.66317 2.30016 2.33310 1.64860 1.95983 2.13715 2.18582 1.98166 2.12734 2.17406 1.93034 1.91609 1.84334 1.92610 1.92033 1.92613 1.84257 1.91674 1.92295 1.92422 1.92213 1.93328 -0.90825 0.95720 -3.11709 -1.54875 2.88678 0.59957 -3.05997 -1.13300 1.12055 0.64705 -2.60284 0.95172 -1.17786 3.02880 -3.08565 1.12338 -1.01076 2.05523 0.03423 -2.20751 0.01167 -2.00933 2.03211 -1.99577 2.26641 0.02467 -0.04726 -2.15490 2.04675 1.57518 -0.53246 -2.61399 -2.28577 1.88978 -0.19175 3.04694 -0.01335 1.19860 -1.86169 -1.22207 2.00083 -3.10401 -0.01325 -1.30721 1.78355 1.12562 -2.06680 -0.00613 3.10684 -1.60010 1.51287 2.25270 -0.91751 0.04722 -3.07806 2.16311 -0.96216 -2.04457 1.11334 0.04105 -3.04814 3.10312 0.01393 -0.02634 3.09843 -3.13836 -0.01359 -0.00002 0.00007 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 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 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 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 -0.00009 0.00027 0.00013 -0.00006 -0.00005 -0.00008 -0.00000 -0.00006 -0.00005 0.00009 0.00008 0.00001 0.00006 0.00006 0.00003 0.00005 0.00005 0.00001 0.00011 0.00004 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 0.00002 -0.00021 0.00016 0.00010 -0.00008 0.00006 -0.00005 -0.00012 -0.00055 -0.00014 0.00000 0.00002 0.00007 -0.00006 -0.00008 0.00009 0.00004 0.00005 -0.00005 0.00022 -0.00006 -0.00014 -0.00001 -0.00002 0.00011 -0.00017 0.00012 -0.00003 -0.00008 0.00010 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00017 -0.00004 0.00009 -0.00003 -0.00011 -0.00007 0.00004 0.00012 -0.00005 -0.00007 -0.00004 -0.00000 -0.00146 -0.00154 -0.00145 0.00404 0.00396 0.00405 -0.00342 -0.00362 -0.00365 0.00157 0.00155 -0.00257 -0.00261 -0.00255 -0.00177 -0.00177 -0.00181 -0.00017 -0.00040 -0.00022 -0.00011 -0.00034 -0.00016 -0.00022 -0.00046 -0.00027 0.00048 0.00070 0.00067 0.00049 0.00071 0.00068 0.00045 0.00067 0.00064 0.00011 0.00012 0.00010 0.00011 0.00021 0.00022 0.00021 0.00012 0.00028 0.00020 0.00026 0.00017 0.00016 0.00022 0.00003 0.00009 0.00003 0.00009 -0.00042 -0.00040 -0.00053 -0.00052 -0.00060 -0.00059 -0.00020 -0.00011 -0.00022 -0.00013 0.00016 0.00015 0.00010 0.00008 -0.00009 0.00027 0.00013 -0.00006 -0.00005 -0.00008 -0.00000 -0.00006 -0.00005 0.00009 0.00008 0.00001 0.00006 0.00006 0.00003 0.00005 0.00005 0.00001 0.00011 0.00004 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 0.00002 -0.00021 0.00016 0.00010 -0.00008 0.00006 -0.00005 -0.00012 -0.00055 -0.00014 0.00000 0.00002 0.00007 -0.00006 -0.00008 0.00009 0.00004 0.00005 -0.00005 0.00022 -0.00006 -0.00014 -0.00001 -0.00002 0.00011 -0.00017 0.00012 -0.00003 -0.00008 0.00010 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00017 -0.00004 0.00009 -0.00003 -0.00011 -0.00007 0.00004 0.00012 -0.00005 -0.00007 -0.00004 -0.00000 -0.00146 -0.00154 -0.00145 0.00404 0.00396 0.00405 -0.00342 -0.00362 -0.00365 0.00157 0.00155 -0.00257 -0.00261 -0.00255 -0.00177 -0.00177 -0.00181 -0.00017 -0.00040 -0.00022 -0.00011 -0.00034 -0.00016 -0.00022 -0.00046 -0.00027 0.00048 0.00070 0.00067 0.00049 0.00071 0.00068 0.00045 0.00067 0.00064 0.00011 0.00012 0.00010 0.00011 0.00021 0.00022 0.00021 0.00012 0.00028 0.00020 0.00026 0.00017 0.00016 0.00022 0.00003 0.00009 0.00003 0.00009 -0.00042 -0.00040 -0.00053 -0.00052 -0.00060 -0.00059 -0.00020 -0.00011 -0.00022 -0.00013 0.00016 0.00015 0.00010 0.00008 3.27863 3.06538 3.01494 3.00076 2.79785 2.58947 2.75271 2.75455 3.00489 2.92007 2.85981 2.05930 2.87715 2.84350 2.06446 2.85806 2.06855 2.06929 2.51731 2.52293 2.04865 2.05084 2.06228 2.06093 2.05605 2.05563 2.06202 2.06231 1.86751 1.76402 1.92100 1.78885 2.02051 2.07520 2.14716 2.11575 2.12045 1.85639 1.48530 2.00874 2.04802 1.99786 2.00193 1.48601 1.81089 2.04290 2.02806 2.00885 2.01482 1.81468 1.95963 1.94095 1.94715 1.94425 1.85935 2.32050 2.29631 1.66315 2.30017 2.33312 1.64856 1.95980 2.13720 2.18580 1.98167 2.12732 2.17407 1.93052 1.91605 1.84343 1.92606 1.92023 1.92606 1.84261 1.91686 1.92289 1.92415 1.92209 1.93328 -0.90971 0.95566 -3.11855 -1.54471 2.89074 0.60362 -3.06339 -1.13662 1.11690 0.64862 -2.60130 0.94915 -1.18047 3.02625 -3.08742 1.12161 -1.01257 2.05507 0.03383 -2.20773 0.01156 -2.00967 2.03195 -1.99599 2.26596 0.02439 -0.04678 -2.15420 2.04743 1.57567 -0.53175 -2.61331 -2.28532 1.89045 -0.19111 3.04705 -0.01323 1.19870 -1.86157 -1.22186 2.00105 -3.10381 -0.01313 -1.30693 1.78375 1.12588 -2.06663 -0.00597 3.10706 -1.60007 1.51297 2.25273 -0.91742 0.04680 -3.07846 2.16258 -0.96268 -2.04517 1.11276 0.04086 -3.04824 3.10291 0.01381 -0.02618 3.09858 -3.13826 -0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.014615 0.002258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.256852e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 418 A 418 667 433 65 65 1326.9909672917 27 27 27 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 -0.0277185718 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.953486 0.000000 3.447338 1.621987 0.000000 5.830477 1.595369 2.586550 0.000000 5.033900 1.587962 2.478067 2.482601 0.000000 5.747047 1.480583 2.543689 2.605902 2.643193 0.000000 3.840855 3.386519 2.644673 3.125608 3.542310 4.772617 0.000000 2.974716 4.600739 3.467220 4.648394 4.586008 5.907368 1.590148 0.000000 4.812225 4.095039 3.443088 3.375931 4.664378 5.315939 1.545185 2.510096 0.000000 2.824307 2.632813 1.370332 3.087423 2.972354 3.837252 1.513303 2.099421 2.612667 0.000000 1.735022 3.875231 2.464588 4.410427 3.981860 4.982606 2.106258 1.522491 3.192322 1.332045 0.000000 3.709476 5.549187 4.343591 5.364158 5.831221 6.765739 2.435231 1.504682 2.383820 3.096494 2.569815 0.000000 4.607213 5.320552 4.315967 4.820753 5.854350 6.484250 2.409061 2.360151 1.512393 3.281324 3.269484 1.335057 0.000000 6.691567 2.660568 3.443233 1.456671 3.866864 3.091163 4.002467 5.509059 3.691601 4.026343 5.316301 5.894064 5.072198 0.000000 6.426418 2.658083 3.886176 3.097040 1.457673 3.349364 4.653758 5.778604 5.683185 4.354990 5.355222 7.032216 6.983691 4.383253 0.000000 4.553949 3.401170 3.119570 2.990885 3.169067 4.874110 1.089731 2.277191 2.229407 2.203555 2.865084 3.281272 3.259539 4.074467 4.024261 0.000000 3.379811 5.223062 4.234008 5.293715 4.885513 6.585925 2.302643 1.092452 3.349926 2.891135 2.218700 2.206852 3.191851 6.294035 5.938903 2.549223 0.000000 5.050629 3.722321 3.154796 2.966490 4.641651 4.732552 2.206405 3.295065 1.094604 2.745466 3.556823 3.149366 2.168616 2.938662 5.681832 2.907861 4.245965 0.000000 5.803145 4.578685 4.252230 3.535336 5.023480 5.829962 2.193290 3.241249 1.095016 3.488679 4.127778 3.107142 2.166664 3.766216 5.812195 2.400579 3.853752 1.754838 0.000000 3.893285 6.525528 5.216032 6.427348 6.776955 7.695173 3.481412 2.278121 3.426232 3.983863 3.188517 1.084098 2.151230 6.932712 8.004799 4.288709 2.691668 4.132127 4.094926 0.000000 5.433129 6.148469 5.170374 5.537761 6.819126 7.212093 3.449796 3.403090 2.280170 4.259634 4.247038 2.145727 1.085253 5.539665 7.927917 4.263234 4.188062 2.646434 2.689663 2.576297 0.000000 6.257089 2.899484 3.204498 2.105110 4.315976 3.215583 3.940206 5.292553 3.448031 3.803422 4.999643 5.494711 4.634306 1.091306 5.096043 4.297279 6.204537 2.483301 3.754230 6.469410 5.002307 0.000000 7.438626 2.980388 4.053070 2.094435 4.180329 2.933146 4.994094 6.495013 4.778060 4.859872 6.172223 6.946003 6.148912 1.090575 4.464150 4.996100 7.257383 4.003556 4.835913 7.978825 6.598330 1.791185 0.000000 7.276607 3.527097 4.226194 2.039328 4.500341 4.132057 4.134915 5.671966 3.567225 4.530819 5.764273 5.921637 4.963944 1.087996 4.876071 4.101559 6.402284 2.936280 3.336098 6.966333 5.333588 1.785475 1.788491 0.000000 6.525905 3.523854 4.491688 4.027844 2.039450 4.273703 5.010680 5.927138 6.207406 4.757629 5.557297 7.289754 7.407352 5.382300 1.087776 4.285357 5.893841 6.363625 6.327568 8.200519 8.407675 6.064837 5.531699 5.812444 0.000000 6.971045 2.957376 4.262015 2.794677 2.096204 3.765103 4.582558 5.870232 5.412185 4.605216 5.691279 7.009187 6.805184 3.981015 1.091154 3.834909 6.042159 5.427072 5.345544 8.030557 7.691184 4.846619 4.084995 4.261888 1.787593 0.000000 6.997566 2.916318 4.303647 3.534940 2.100754 3.093026 5.515667 6.657940 6.464040 5.034571 6.071230 7.880261 7.785430 4.618525 1.091319 4.992402 6.892708 6.313641 6.636365 8.852567 8.693774 5.326074 4.449175 5.232770 1.786425 1.796135 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6335,-2.3009,-.5939;1.92,-.3634,-.3726;.3895,-.6593,-.8205;2.0026,1.1822,.0143;1.9654,-1.0756,1.046;2.8544,-.813,-1.4293;-.9938,.8609,.8437;-2.4367,.2089,.9907;-1.2028,2.2313,.1612;-.6927,-.3223,-.0504;-1.8931,-.8845,.0813;-3.3512,1.215,.3461;-2.6897,2.2806,-.1112;2.3058,2.1966,-.9862;3.1417,-.9921,1.9029;-.408,.8985,1.7619;-2.7327,-.1228,1.9886;-.6213,2.3286,-.7611;-.8892,3.0515,.8153;-4.4191,1.0538,.2518;-3.1477,3.1076,-.6442;1.6128,2.1265,-1.8263;3.3336,2.079,-1.3313;2.1832,3.1522,-.4808;2.9166,-1.6108,2.7688;3.3032,.0425,2.2097;4.0167,-1.3818,1.38; 0.7125029 0.3498374 0.2826437 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= 418 RedAO= T EigKep= 1.51D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1452.90638833688 -1452.90638833690 -0.000000000017 -1452.90638834 2 1.448691189125e+03 -6.082820796687e+03 1.854257714944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549363966 LenY= 7549176036 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8341 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3875271856. 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= 87571 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.73D-14 1.19D-09 XBig12= 1.25D+02 4.47D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.73D-14 1.19D-09 XBig12= 2.58D+01 1.30D+00. 81 vectors produced by pass 2 Test12= 2.73D-14 1.19D-09 XBig12= 2.75D-01 5.19D-02. 81 vectors produced by pass 3 Test12= 2.73D-14 1.19D-09 XBig12= 1.16D-03 3.03D-03. 81 vectors produced by pass 4 Test12= 2.73D-14 1.19D-09 XBig12= 3.43D-06 2.26D-04. 72 vectors produced by pass 5 Test12= 2.73D-14 1.19D-09 XBig12= 5.80D-09 7.84D-06. 24 vectors produced by pass 6 Test12= 2.73D-14 1.19D-09 XBig12= 8.15D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 2.73D-14 1.19D-09 XBig12= 1.18D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 504 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.119 17.712 204.943 -4.011 0.927 161.485 220.353 28.684 220.759 -8.045 2.121 181.263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8366.400S 2024-08-22T19:12:27.000 -101.56441 -77.21674 -19.19007 -19.17165 -19.17011 -19.10833 -10.25060 -10.23139 -10.23063 -10.22970 -10.19641 -10.19511 -10.17395 -10.17315 -10.17033 -9.47861 -7.24299 -7.23362 -7.23325 -6.69672 -4.85952 -4.85867 -4.85718 -1.12897 -1.07247 -1.05360 -0.99404 -0.91186 -0.85705 -0.79296 -0.74494 -0.72189 -0.71112 -0.68035 -0.62557 -0.60005 -0.56760 -0.53704 -0.53222 -0.51701 -0.50555 -0.49015 -0.48282 -0.47802 -0.46479 -0.45472 -0.44088 -0.43631 -0.41609 -0.41343 -0.39891 -0.37684 -0.37490 -0.37014 -0.36676 -0.35203 -0.35065 -0.34632 -0.33960 -0.33391 -0.32258 -0.31792 -0.31523 -0.25618 -0.24067 -0.00696 -0.00579 0.00898 0.01156 0.01511 0.01747 0.02369 0.03488 0.03543 0.04029 0.04640 0.05023 0.05388 0.05924 0.06533 0.07002 0.07210 0.07846 0.08464 0.08901 0.09140 0.09292 0.10015 0.10416 0.10739 0.10985 0.11385 0.11637 0.12059 0.12812 0.12922 0.13101 0.13815 0.14042 0.14633 0.14837 0.15359 0.16249 0.16279 0.16795 0.17196 0.17924 0.18058 0.18224 0.18665 0.19429 0.19687 0.20301 0.20591 0.20980 0.21358 0.21422 0.21699 0.22016 0.22300 0.22796 0.23116 0.23335 0.24135 0.24892 0.25085 0.25524 0.26191 0.26750 0.27074 0.27742 0.28272 0.28835 0.29157 0.30003 0.30279 0.30610 0.31312 0.32177 0.32270 0.32913 0.33874 0.34186 0.35463 0.35761 0.36456 0.37249 0.37822 0.38842 0.39300 0.40109 0.40526 0.42219 0.43648 0.44153 0.44696 0.45571 0.46535 0.47455 0.47968 0.48706 0.49569 0.50015 0.50458 0.51699 0.52792 0.53665 0.53968 0.54928 0.56080 0.57207 0.58643 0.59640 0.59790 0.61395 0.62318 0.62947 0.63615 0.63964 0.64345 0.66399 0.67017 0.68104 0.68347 0.69279 0.69891 0.70233 0.70414 0.71850 0.72386 0.73642 0.74209 0.74338 0.75204 0.76041 0.76855 0.78934 0.79759 0.80653 0.82352 0.84496 0.84673 0.86006 0.87030 0.88552 0.88656 0.89862 0.91885 0.93543 0.95547 0.96976 0.97040 0.99796 1.00998 1.02271 1.02325 1.04580 1.06225 1.06477 1.07608 1.08151 1.08508 1.11272 1.13322 1.14471 1.15328 1.15932 1.17099 1.18438 1.20489 1.22112 1.22936 1.23837 1.25652 1.27348 1.30611 1.31688 1.33138 1.33879 1.37164 1.38432 1.40211 1.41741 1.44503 1.45126 1.46257 1.46847 1.49527 1.51757 1.53623 1.54318 1.56179 1.56607 1.56805 1.57276 1.58610 1.59382 1.60513 1.62997 1.63306 1.63707 1.66335 1.66792 1.67373 1.68855 1.69827 1.70828 1.71276 1.72686 1.74198 1.74595 1.75258 1.78503 1.79540 1.79824 1.81284 1.83305 1.84711 1.85041 1.87074 1.88661 1.90062 1.92018 1.93287 1.95482 1.96736 1.98779 2.00678 2.01732 2.02597 2.04700 2.08206 2.10241 2.12253 2.13204 2.14186 2.15994 2.16903 2.18661 2.19579 2.22731 2.25269 2.27566 2.29210 2.31530 2.34581 2.36820 2.41403 2.42985 2.43624 2.45308 2.47494 2.48427 2.49010 2.50125 2.51242 2.51638 2.52542 2.56487 2.57895 2.59285 2.60989 2.62756 2.64872 2.65363 2.66755 2.68835 2.71156 2.73712 2.75889 2.76654 2.77576 2.77965 2.80299 2.81220 2.83815 2.84430 2.84494 2.86326 2.87933 2.88508 2.92001 2.93278 2.96058 2.96999 2.99402 3.01697 3.02525 3.03553 3.04638 3.07702 3.07989 3.09143 3.10880 3.11435 3.15529 3.15783 3.17864 3.20343 3.22612 3.29008 3.34377 3.40226 3.44321 3.45067 3.49116 3.53944 3.59695 3.70220 3.78043 3.78903 3.80600 3.81695 3.85046 3.98209 3.99376 4.01709 4.02092 4.04125 4.14408 4.24039 4.30536 4.61722 5.00620 5.01596 5.03955 5.06053 5.07987 5.10437 5.14629 5.20399 5.26332 5.44989 5.48037 5.63722 7.31305 9.79926 13.94616 13.96864 14.12869 23.53762 23.71579 23.86385 23.90192 23.91715 23.92735 23.94776 24.22332 24.28953 25.86887 26.02718 26.68444 49.87895 49.88358 49.92475 49.94908 163.41056 215.79599 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 0.402603 0.697113 -0.191412 -0.262928 -0.313001 -0.286696 0.221489 -0.325496 -0.331338 -0.820664 0.161696 -0.241401 -0.289257 -0.321530 -0.309078 0.203057 0.181784 0.178699 0.179818 0.156651 0.157265 0.194223 0.196097 0.186332 0.190622 0.187740 0.197612 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 Cl P O O O O C C C C C C C C C 0.402603 0.697113 -0.191412 -0.262928 -0.313001 -0.286696 0.424546 -0.143713 0.027179 -0.820664 0.161696 -0.084750 -0.131993 0.255123 0.266896 0.00000 2.79953118e-01 2.38461808e+00 1.81761248e+00 2.08119478e+02 1.77120845e+01 2.04943419e+02 -4.01136733e+00 9.26973932e-01 1.61484930e+02 -8.7281 -0.0011 -0.0011 0.0019 3.1266 13.1475 26.1703 52.5912 57.7461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9014 52.4943 57.5391 84.6036 87.4286 101.6264 117.1932 125.8460 147.7521 160.1826 178.9252 197.9619 228.9442 292.8479 340.9442 351.8898 385.2095 404.1905 462.0964 479.5670 516.4415 573.2094 615.6887 648.9367 715.2986 736.3690 767.2872 778.0863 813.7001 838.7041 877.1646 906.6964 948.6592 966.6588 989.0002 1014.7017 1018.2465 1030.6804 1053.7222 1088.0403 1117.5187 1145.3328 1170.3511 1171.9210 1174.5969 1194.9167 1197.4786 1199.4063 1237.7945 1245.4771 1289.3237 1303.0456 1330.5786 1368.9664 1468.5427 1476.3973 1477.6746 1482.4281 1482.8654 1484.6327 1486.8226 1661.4895 1732.5607 3029.6446 3049.9399 3052.9538 3060.3281 3067.3564 3099.1651 3133.8804 3136.6064 3161.3827 3162.8638 3164.4224 3190.8217 5.3571 4.5147 2.3613 3.8473 2.5515 3.6551 1.6859 4.3981 1.3893 2.7564 4.2801 3.8772 4.4159 5.8635 6.8994 3.9126 6.0860 8.5128 7.9244 8.6840 3.4477 5.2732 5.0655 5.4344 5.6828 2.2976 6.0842 3.1123 8.4978 2.4444 3.6192 4.8420 2.2359 1.4024 2.4872 3.1360 5.6335 3.2198 3.4130 2.6480 1.2091 1.6745 1.2505 1.2551 1.1598 1.3981 1.3254 1.7931 2.3493 5.3792 1.4906 1.9672 1.8375 1.7376 1.0894 1.1221 1.1162 1.0479 1.0551 1.0454 1.0593 6.1938 11.0291 1.0621 1.0293 1.0293 1.1002 1.0864 1.0873 1.1098 1.1093 1.1078 1.1070 1.0869 1.1025 0.0021 0.0073 0.0046 0.0162 0.0115 0.0222 0.0136 0.0410 0.0179 0.0417 0.0807 0.0895 0.1364 0.2963 0.4725 0.2854 0.5321 0.8194 0.9970 1.1767 0.5418 1.0208 1.1314 1.3484 1.7131 0.7340 2.1104 1.1102 3.3150 1.0131 1.6407 2.3453 1.1856 0.7721 1.4333 1.9024 3.4414 2.0152 2.2328 1.8470 0.8896 1.2942 1.0092 1.0156 0.9428 1.1761 1.1198 1.5198 2.1207 4.9163 1.4599 1.9679 1.9167 1.9186 1.3843 1.4411 1.4360 1.3568 1.3669 1.3576 1.3797 10.0740 19.5059 5.7440 5.6414 5.6525 6.0711 6.0222 6.1532 6.4220 6.4301 6.5234 6.5244 6.4127 6.6138 0.6862 2.0119 6.0089 2.1702 4.1625 0.7836 7.7809 1.5136 0.6702 1.6728 13.1164 5.2314 10.5963 22.8113 10.3212 6.2264 31.3453 29.7372 54.2207 49.5492 36.5284 97.5525 69.8310 14.5935 38.8769 15.2103 83.9819 143.1897 209.2349 4.9497 36.4013 335.9413 50.5653 18.0747 24.6990 356.3056 504.2528 454.7482 13.0405 78.0184 9.0433 63.2950 1.5710 3.5313 10.9553 43.9507 24.4206 36.9738 474.7066 232.9563 4.3810 23.8372 45.1244 3.1987 8.2500 0.8523 5.3186 23.8853 13.3272 23.3994 13.0433 4.6380 157.9655 47.3563 38.7504 33.3259 20.7121 36.2572 35.6240 16.7665 21.3402 11.3737 10.2838 11.8516 23.0637 0.08 -0.05 0.15 -0.00 0.01 -0.02 -0.01 0.09 -0.04 0.04 -0.03 0.12 -0.03 -0.12 -0.08 -0.01 0.08 -0.05 -0.02 0.11 -0.08 0.00 0.06 -0.01 -0.09 0.07 -0.14 0.00 0.07 -0.02 0.03 0.03 0.04 -0.04 -0.01 -0.06 -0.09 -0.01 -0.14 0.03 0.06 0.20 -0.02 -0.26 -0.08 -0.01 0.18 -0.09 0.03 0.11 0.01 -0.09 0.05 -0.15 -0.12 0.11 -0.18 -0.04 -0.06 -0.04 -0.13 -0.06 -0.18 0.03 0.12 0.20 0.03 0.09 0.19 0.03 0.02 0.28 -0.05 -0.32 -0.13 0.05 -0.30 0.01 -0.04 -0.27 -0.12 -0.08 0.02 -0.02 -0.00 0.01 0.04 -0.00 -0.10 0.14 -0.08 0.01 0.05 0.16 -0.00 0.04 -0.04 0.08 -0.02 -0.05 -0.02 0.04 -0.08 0.03 -0.04 0.04 -0.03 -0.02 -0.03 -0.05 0.09 -0.06 -0.01 0.02 -0.01 0.04 -0.14 0.06 0.00 -0.12 -0.06 0.02 0.06 0.30 -0.04 -0.15 -0.11 -0.01 0.07 -0.16 0.07 -0.05 0.10 -0.07 0.02 0.01 -0.02 -0.02 -0.00 0.06 -0.21 0.12 0.00 -0.18 -0.00 -0.01 0.02 -0.03 0.07 0.13 -0.14 0.02 0.05 0.39 0.01 -0.09 0.42 -0.04 -0.22 0.19 -0.13 -0.27 -0.04 -0.01 0.03 -0.01 -0.02 -0.03 -0.01 -0.04 -0.01 -0.03 -0.03 0.04 0.05 -0.08 -0.07 -0.03 0.06 -0.08 0.02 -0.02 -0.01 0.01 0.01 -0.00 0.05 -0.02 -0.02 -0.00 -0.03 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.02 0.05 -0.00 -0.03 0.06 0.02 0.13 -0.06 0.18 0.05 0.02 -0.03 -0.01 -0.00 0.03 0.00 0.06 -0.04 -0.02 0.06 -0.02 -0.02 0.03 0.03 -0.03 0.07 -0.00 -0.05 0.12 0.08 0.07 0.08 0.03 0.20 0.03 -0.01 0.18 0.11 -0.09 -0.10 -0.48 0.18 0.28 0.14 0.62 0.04 0.05 -0.02 -0.02 -0.02 0.01 -0.02 -0.05 0.08 0.05 0.10 0.01 -0.04 0.00 0.03 -0.01 -0.10 -0.06 -0.06 -0.09 0.00 0.10 -0.10 -0.02 0.01 -0.07 0.02 0.12 -0.04 0.03 0.08 -0.03 -0.01 0.04 -0.06 -0.04 -0.08 -0.04 -0.03 -0.04 0.32 -0.04 -0.02 0.03 0.05 -0.04 -0.14 -0.02 0.12 -0.17 -0.01 -0.01 0.04 0.07 0.19 -0.18 0.00 0.19 -0.05 -0.06 -0.18 -0.01 -0.05 -0.09 0.32 0.11 -0.03 0.31 -0.23 -0.00 0.50 -0.02 -0.00 0.06 0.07 -0.02 0.03 0.06 -0.07 0.01 0.05 -0.06 0.05 0.05 -0.05 0.03 -0.05 0.02 0.01 0.03 0.05 0.10 -0.05 0.02 0.07 -0.06 0.01 -0.03 -0.08 -0.02 -0.04 0.06 0.01 -0.02 0.02 0.01 -0.09 0.04 -0.02 0.00 0.05 0.04 0.01 0.04 0.01 -0.06 -0.01 0.02 -0.09 0.00 0.00 -0.13 -0.05 -0.04 0.06 0.03 0.02 -0.05 0.11 0.02 -0.01 0.01 0.01 -0.11 0.04 -0.04 -0.10 0.07 -0.05 -0.06 -0.04 0.04 -0.12 -0.01 0.00 -0.27 -0.10 0.08 -0.18 0.00 -0.22 -0.09 -0.05 -0.04 0.26 -0.32 -0.18 -0.26 -0.02 0.34 0.18 0.46 -0.11 0.10 -0.09 0.05 -0.03 0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 -0.00 -0.01 -0.02 -0.02 0.05 -0.06 0.03 -0.08 0.10 0.06 0.19 -0.02 0.02 -0.01 -0.02 0.01 -0.03 0.05 0.09 -0.15 0.14 0.11 0.01 -0.15 -0.00 -0.06 -0.05 -0.05 0.00 -0.08 -0.16 0.10 -0.17 0.04 -0.11 0.21 0.16 0.28 0.03 -0.03 0.34 0.06 0.12 -0.30 0.22 0.16 0.01 -0.16 -0.10 -0.04 -0.15 0.08 -0.08 -0.23 0.00 -0.09 0.01 -0.21 -0.11 -0.15 -0.08 0.17 -0.01 0.13 -0.06 0.04 -0.00 -0.01 0.01 -0.04 -0.02 -0.01 -0.01 0.01 0.03 -0.06 0.03 0.05 -0.06 -0.03 -0.04 -0.03 -0.07 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.01 0.03 0.01 -0.06 -0.00 0.07 -0.01 0.10 0.03 -0.02 0.02 0.01 -0.02 0.02 -0.01 -0.02 0.04 0.01 -0.01 0.02 0.02 -0.01 0.02 -0.01 -0.01 0.04 0.02 -0.11 0.02 0.10 -0.08 0.05 0.00 -0.07 -0.03 0.12 -0.21 0.55 0.30 0.19 0.21 -0.43 -0.06 -0.33 0.27 0.05 -0.10 0.02 -0.02 -0.03 0.03 0.01 -0.09 -0.01 -0.09 -0.02 -0.00 0.02 0.01 0.05 0.04 -0.03 0.07 -0.03 0.02 -0.13 -0.03 0.03 -0.10 -0.04 0.07 -0.03 -0.05 0.02 -0.13 -0.06 0.04 -0.15 -0.07 0.12 0.10 -0.08 0.17 0.19 0.12 -0.03 0.05 0.12 0.06 -0.08 -0.02 -0.02 -0.13 0.05 -0.04 -0.09 -0.18 0.07 -0.12 0.11 0.02 -0.05 -0.09 0.18 0.22 -0.12 0.27 0.38 0.18 0.07 -0.01 0.13 -0.14 0.14 0.18 -0.03 0.07 0.28 -0.01 -0.09 0.06 0.06 -0.04 0.10 0.18 -0.21 -0.06 -0.02 0.03 0.02 0.01 0.00 0.02 0.02 -0.01 0.06 0.01 0.01 0.01 0.01 0.00 0.03 0.00 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.04 -0.00 0.00 0.03 -0.00 -0.01 -0.04 -0.01 -0.01 -0.04 -0.00 -0.01 -0.03 0.00 0.01 0.01 -0.02 0.02 0.01 0.01 0.01 0.01 -0.01 -0.05 -0.01 -0.02 -0.03 -0.04 0.01 0.04 0.04 -0.01 -0.02 0.06 0.00 -0.01 -0.05 0.01 0.02 0.02 -0.41 0.34 0.30 -0.21 -0.26 -0.45 0.50 0.00 0.18 0.00 0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.01 0.12 0.01 -0.06 -0.07 0.00 0.00 -0.05 -0.07 0.03 -0.13 0.01 -0.01 -0.04 0.00 0.01 -0.05 0.04 0.00 0.03 0.01 0.02 0.02 0.04 0.07 0.06 -0.04 -0.09 -0.00 -0.02 0.08 0.00 0.00 0.08 0.03 0.04 0.05 0.05 -0.01 -0.03 -0.00 -0.02 0.00 -0.03 -0.02 -0.02 0.04 0.07 0.02 0.03 0.07 0.08 0.01 -0.16 -0.13 0.13 0.01 -0.19 0.02 0.08 0.10 0.06 -0.02 -0.06 -0.27 0.32 0.19 -0.14 -0.38 -0.30 0.51 -0.02 0.13 -0.00 -0.05 -0.03 -0.03 -0.03 0.01 -0.04 0.00 -0.05 -0.01 -0.02 0.00 0.05 0.04 0.01 0.04 -0.06 0.11 -0.01 0.05 0.00 0.13 -0.08 -0.06 -0.01 0.23 -0.12 -0.05 0.00 -0.00 -0.05 0.01 -0.04 -0.03 -0.00 -0.03 -0.01 -0.02 0.03 -0.03 0.01 -0.03 -0.05 0.05 0.02 -0.04 0.06 0.06 0.06 -0.12 -0.17 -0.06 -0.12 0.20 -0.09 0.02 0.02 -0.05 -0.01 -0.05 -0.08 -0.06 -0.07 0.06 0.00 -0.07 -0.06 0.09 0.06 -0.04 0.11 0.13 0.05 -0.21 -0.15 0.05 -0.25 -0.16 0.13 -0.03 -0.33 -0.30 -0.09 0.16 -0.06 -0.13 0.21 0.03 -0.19 0.40 -0.01 -0.08 -0.03 0.01 0.04 -0.01 -0.01 0.05 0.06 0.19 0.03 -0.01 -0.00 0.11 0.03 -0.13 -0.10 -0.07 -0.03 -0.06 -0.00 -0.05 -0.00 -0.01 0.08 -0.11 -0.15 -0.04 -0.06 0.05 -0.06 -0.04 -0.01 -0.01 0.10 0.07 0.06 0.05 0.04 -0.01 0.15 0.05 -0.02 -0.05 0.05 -0.06 -0.02 0.02 -0.06 -0.01 -0.02 -0.05 -0.35 -0.26 0.31 -0.05 -0.33 -0.03 0.23 0.17 0.08 0.12 0.12 -0.01 0.09 0.05 0.01 0.37 0.03 -0.19 0.10 0.12 -0.07 -0.12 -0.01 0.04 -0.09 0.15 -0.03 -0.05 0.04 -0.01 -0.04 -0.01 -0.05 0.03 0.07 -0.03 0.19 -0.08 0.12 -0.00 0.19 -0.07 -0.09 0.01 -0.03 0.13 0.05 0.00 -0.04 -0.00 0.00 -0.02 0.02 0.07 -0.07 -0.07 -0.03 0.01 -0.02 -0.02 -0.02 -0.01 0.03 0.03 0.04 0.06 -0.01 -0.01 -0.01 -0.21 -0.07 0.03 0.11 -0.13 0.02 -0.04 -0.01 -0.00 -0.02 0.01 0.03 -0.19 -0.11 0.15 -0.03 -0.16 0.02 0.08 0.08 0.08 -0.00 -0.01 -0.06 -0.46 -0.01 -0.03 -0.24 -0.12 -0.04 -0.09 -0.31 0.18 0.21 -0.02 0.00 0.16 -0.30 -0.01 0.09 -0.19 0.00 0.01 0.01 0.06 -0.02 -0.07 -0.01 0.05 0.04 0.01 -0.01 -0.09 -0.04 -0.13 -0.13 0.34 -0.00 0.16 -0.12 -0.01 0.13 -0.15 0.01 -0.00 -0.01 -0.08 -0.05 0.01 -0.04 0.19 -0.02 -0.02 0.10 -0.08 0.08 -0.04 -0.02 0.08 0.05 -0.00 0.06 -0.02 -0.08 0.04 -0.12 -0.24 0.07 0.20 -0.27 0.04 -0.03 -0.10 -0.35 -0.13 0.19 -0.00 -0.25 -0.10 0.16 -0.03 0.03 0.15 0.12 -0.00 0.11 -0.03 0.00 0.12 -0.02 -0.03 0.02 0.05 -0.03 0.11 -0.06 -0.16 0.08 -0.22 -0.03 0.06 -0.07 -0.00 -0.05 0.00 0.01 0.01 0.02 -0.04 0.28 -0.09 -0.21 0.05 -0.07 0.23 -0.14 -0.06 0.00 -0.17 0.09 -0.03 -0.03 0.05 -0.04 -0.00 0.08 0.04 -0.07 0.00 -0.09 0.11 -0.09 -0.09 0.09 -0.12 -0.01 0.07 0.16 0.07 -0.10 -0.14 -0.00 0.05 -0.02 0.11 -0.04 0.14 0.03 -0.10 0.02 0.01 -0.13 0.05 0.18 -0.10 0.09 -0.08 -0.03 0.01 -0.04 0.17 0.25 0.13 -0.19 -0.32 0.04 0.17 -0.07 0.01 -0.06 0.05 0.08 0.05 0.01 -0.04 0.00 0.13 0.01 -0.02 0.11 0.21 -0.04 0.31 0.01 -0.05 -0.02 0.00 -0.00 -0.02 -0.02 -0.16 0.08 0.16 -0.02 -0.01 -0.05 0.00 -0.01 0.10 0.09 0.02 0.01 -0.00 -0.01 -0.02 0.06 0.10 -0.02 0.02 0.06 -0.09 0.01 -0.06 -0.13 0.09 -0.07 -0.04 0.10 0.18 0.02 -0.09 -0.18 0.00 0.04 -0.01 -0.04 0.01 -0.04 0.09 -0.06 -0.06 0.11 -0.02 0.11 0.23 0.25 0.24 -0.33 -0.02 0.28 -0.06 0.16 0.30 0.07 -0.21 -0.40 -0.04 -0.01 0.03 -0.00 0.14 -0.08 -0.06 0.01 0.02 -0.01 0.02 -0.03 -0.03 0.01 -0.05 -0.05 0.01 -0.06 -0.08 -0.15 -0.12 -0.02 0.04 0.04 -0.04 0.03 0.01 0.03 0.06 -0.02 0.06 -0.14 -0.05 -0.01 -0.04 0.09 0.06 0.09 -0.13 0.10 0.11 0.09 -0.02 0.19 0.00 -0.04 -0.05 0.03 0.03 -0.20 0.28 0.08 0.02 -0.03 -0.02 0.10 0.01 0.02 0.08 -0.05 0.01 -0.01 0.01 0.18 0.14 -0.20 0.15 0.40 0.21 -0.00 0.43 0.04 -0.11 0.08 0.19 0.10 -0.07 -0.05 -0.11 0.08 0.05 0.01 0.06 -0.04 0.02 0.09 -0.05 -0.00 0.08 -0.04 -0.00 0.05 0.04 -0.06 0.02 -0.06 0.06 0.00 0.08 -0.04 -0.08 -0.06 0.05 -0.12 -0.13 -0.05 0.15 -0.16 -0.07 -0.17 0.04 0.05 0.36 0.10 0.18 0.10 -0.12 -0.05 0.03 0.03 -0.05 0.07 0.09 -0.02 0.04 0.01 -0.03 -0.01 0.05 -0.02 -0.08 0.18 -0.03 0.10 0.03 -0.00 0.05 -0.05 -0.04 -0.21 0.13 0.08 -0.01 0.13 -0.02 0.06 0.01 -0.07 0.20 0.13 0.05 0.06 0.06 -0.08 0.03 0.05 -0.04 0.15 0.08 0.02 0.04 -0.08 -0.01 -0.15 0.10 -0.03 -0.21 0.14 -0.01 -0.20 0.12 -0.06 -0.16 -0.01 0.25 -0.10 0.34 0.02 -0.06 0.07 -0.07 -0.11 -0.03 0.16 0.09 -0.04 0.17 0.05 0.21 -0.20 0.06 0.16 -0.11 0.06 -0.08 -0.05 -0.21 -0.10 0.01 0.07 0.06 0.05 0.01 -0.04 -0.02 0.07 0.00 0.16 0.01 0.15 0.09 0.03 -0.11 0.00 0.07 0.10 -0.01 -0.00 -0.09 -0.04 -0.13 0.05 -0.15 0.03 -0.17 -0.09 0.16 0.12 0.07 -0.10 -0.07 0.10 0.14 0.09 -0.19 0.09 0.07 -0.02 0.12 0.26 -0.03 -0.02 -0.10 -0.01 -0.19 0.03 -0.04 -0.32 0.10 0.07 -0.02 -0.13 -0.08 0.02 -0.15 -0.11 0.02 -0.14 -0.15 0.04 -0.19 0.06 0.09 0.03 -0.06 0.17 -0.12 -0.06 -0.20 -0.08 0.06 0.09 0.29 0.20 0.14 -0.22 0.04 -0.23 0.15 -0.02 -0.08 -0.07 -0.06 0.01 0.01 -0.01 -0.06 0.02 -0.07 -0.09 -0.07 -0.06 -0.04 0.11 -0.05 0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.14 0.05 -0.02 -0.02 0.01 0.03 -0.12 -0.10 -0.05 0.11 0.05 0.00 0.03 0.04 -0.02 -0.12 0.10 -0.06 0.05 -0.02 0.03 0.05 0.05 -0.04 -0.37 0.10 -0.02 -0.25 0.03 0.02 0.01 -0.24 -0.30 -0.06 -0.10 0.03 -0.07 0.15 0.08 -0.07 0.20 0.03 0.07 0.02 0.06 -0.00 0.05 0.06 0.01 -0.12 -0.03 0.03 -0.01 -0.05 -0.06 0.05 -0.06 -0.00 -0.05 -0.04 -0.10 -0.09 -0.07 -0.01 -0.08 -0.04 -0.07 0.02 0.07 -0.13 -0.02 0.08 -0.12 0.14 -0.10 0.13 0.06 -0.02 0.02 -0.10 0.00 0.04 -0.02 0.01 0.00 -0.00 -0.09 -0.08 -0.06 -0.07 0.08 -0.05 0.19 0.22 0.20 -0.29 -0.19 0.30 -0.17 0.39 0.44 0.03 0.18 0.11 0.00 0.05 -0.02 0.00 0.02 -0.01 0.02 0.03 -0.01 0.09 0.02 0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.05 0.03 0.04 -0.00 0.17 0.00 0.03 0.04 0.03 0.11 -0.08 0.03 0.02 -0.08 -0.02 0.03 0.02 -0.04 -0.11 -0.03 -0.08 -0.11 -0.07 0.06 0.16 0.03 -0.08 0.02 -0.20 0.08 -0.26 -0.13 -0.01 0.16 -0.03 -0.05 -0.07 0.02 -0.01 0.09 -0.01 -0.00 -0.00 -0.05 0.01 -0.05 0.21 -0.25 -0.25 -0.00 0.24 0.24 -0.12 -0.15 -0.09 0.24 -0.11 -0.05 0.03 -0.18 -0.43 0.10 -0.10 -0.12 0.00 -0.00 -0.01 -0.00 -0.05 0.02 0.03 0.01 -0.03 0.06 0.03 -0.02 -0.05 0.02 -0.09 -0.07 0.03 -0.11 0.03 0.07 0.03 -0.06 -0.02 -0.04 -0.03 0.18 0.30 -0.00 -0.08 -0.07 0.04 0.06 -0.05 0.04 0.03 0.05 -0.00 -0.04 -0.21 0.02 -0.12 -0.13 0.06 0.02 -0.06 -0.11 0.02 0.02 -0.01 -0.14 -0.01 0.06 -0.06 0.02 0.06 -0.06 -0.00 -0.02 -0.06 0.05 -0.04 0.00 -0.03 0.03 -0.06 -0.23 0.11 -0.05 -0.08 0.20 0.37 0.07 -0.17 -0.14 0.26 -0.00 0.18 0.37 -0.06 0.10 0.34 -0.00 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.09 0.10 -0.10 -0.02 -0.06 -0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 0.03 -0.13 0.01 0.02 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.16 0.13 0.12 -0.09 -0.17 -0.03 0.05 0.06 -0.01 -0.02 0.32 -0.23 0.23 -0.14 0.15 0.02 0.02 0.05 0.10 -0.05 -0.04 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.19 -0.02 0.14 -0.19 -0.22 -0.08 0.12 -0.29 -0.00 0.06 0.26 -0.26 -0.05 0.35 0.29 0.03 0.01 0.10 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.04 0.02 0.05 -0.03 -0.05 -0.10 -0.03 -0.07 -0.03 0.12 0.13 -0.08 -0.06 0.09 0.07 -0.05 -0.09 -0.15 0.07 -0.09 -0.10 -0.19 0.00 0.08 0.26 -0.08 -0.08 -0.11 0.13 -0.12 -0.07 -0.06 0.15 -0.05 0.10 0.09 -0.03 0.03 0.02 0.09 -0.06 0.07 -0.00 0.07 -0.27 0.13 -0.01 -0.08 -0.31 -0.02 0.05 0.29 -0.10 0.08 0.20 -0.01 0.16 0.02 -0.16 -0.16 -0.28 -0.14 0.00 -0.03 -0.04 0.01 -0.01 -0.05 0.06 0.16 -0.19 0.17 0.01 0.10 0.05 0.02 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.00 -0.03 -0.05 -0.05 -0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 0.06 0.05 -0.02 -0.05 0.10 0.04 0.04 0.01 0.06 -0.02 0.03 -0.07 -0.02 -0.03 0.07 0.01 -0.03 0.06 0.01 -0.03 -0.08 -0.10 0.00 -0.08 -0.01 0.01 0.06 -0.04 0.05 -0.00 0.05 0.14 0.02 0.02 -0.07 0.15 -0.02 0.14 0.03 0.07 -0.19 -0.02 0.03 -0.12 0.17 0.49 -0.03 0.30 0.61 0.00 -0.01 -0.02 0.01 -0.00 -0.04 0.04 0.11 -0.13 0.10 0.01 0.07 0.03 0.01 0.01 0.02 0.01 0.00 0.01 0.03 0.01 -0.05 -0.04 -0.09 -0.00 0.02 0.10 -0.01 0.07 0.09 -0.05 -0.04 0.06 0.06 -0.02 -0.04 -0.13 -0.14 0.11 0.24 0.01 0.00 -0.20 -0.12 0.05 -0.06 0.03 -0.08 0.04 -0.14 -0.06 0.24 0.10 0.02 -0.13 0.24 -0.15 0.01 0.06 -0.04 0.05 -0.00 0.06 -0.05 -0.16 0.05 0.19 0.03 -0.01 -0.07 -0.38 0.10 0.01 -0.14 -0.03 0.29 -0.27 0.08 -0.15 0.17 -0.24 0.00 -0.01 -0.03 0.01 0.00 -0.04 0.03 0.12 -0.14 0.11 0.00 0.08 0.04 0.01 0.02 0.03 0.01 0.01 0.01 0.01 0.00 0.08 0.04 0.08 -0.03 -0.03 -0.07 0.00 -0.06 -0.08 0.04 0.03 -0.05 -0.04 0.01 0.02 -0.09 -0.01 0.09 0.03 -0.02 0.08 -0.04 0.05 -0.05 -0.06 -0.05 -0.01 -0.11 0.03 -0.03 0.20 -0.08 -0.07 -0.01 0.04 -0.07 -0.01 -0.05 0.03 -0.05 0.00 -0.05 -0.08 0.02 0.09 -0.18 0.03 0.03 0.14 -0.04 0.06 -0.15 0.10 -0.05 0.13 0.08 0.50 -0.28 0.27 0.52 -0.01 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.10 0.12 -0.09 -0.00 -0.07 -0.04 -0.00 -0.03 -0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.31 -0.15 0.01 -0.03 0.02 0.03 -0.15 -0.19 -0.19 -0.20 0.16 0.02 -0.04 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.21 0.13 0.19 -0.02 0.20 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.02 -0.01 0.00 0.02 -0.04 -0.08 0.11 -0.03 -0.10 0.13 -0.10 -0.31 0.29 0.45 0.04 0.31 0.14 0.04 0.04 0.12 0.04 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.24 -0.04 0.06 -0.10 -0.16 0.06 -0.07 0.05 -0.02 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.06 -0.03 -0.04 0.09 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.60 -0.02 -0.17 -0.44 -0.40 -0.11 -0.14 0.07 -0.07 -0.09 0.12 -0.10 -0.01 0.17 -0.07 -0.04 0.08 -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 -0.01 -0.02 -0.01 -0.06 -0.02 -0.03 0.13 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.02 -0.14 0.01 -0.12 -0.09 -0.08 0.23 -0.10 -0.12 -0.08 0.11 0.04 0.02 0.05 0.15 -0.02 0.10 0.00 -0.06 0.10 0.04 0.04 0.00 0.01 -0.01 0.01 -0.00 0.01 0.02 0.33 -0.23 -0.06 -0.09 0.24 0.06 0.25 0.06 -0.24 -0.36 0.30 0.09 0.20 -0.24 0.12 0.16 0.22 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.11 -0.04 -0.06 0.32 0.05 0.03 0.00 0.02 0.02 0.00 -0.01 0.03 -0.02 0.01 0.02 -0.04 -0.08 0.06 -0.06 0.08 0.11 0.13 0.21 0.02 0.02 -0.15 -0.09 -0.06 -0.01 -0.00 -0.05 -0.06 -0.04 -0.07 -0.03 -0.05 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.36 0.09 -0.14 0.13 0.11 0.09 -0.16 -0.05 0.27 0.35 -0.22 -0.11 0.06 0.32 -0.33 -0.05 0.13 0.01 0.01 -0.02 -0.00 0.01 -0.02 0.01 0.04 -0.05 0.03 0.00 0.03 0.02 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.06 -0.02 0.01 0.19 -0.03 -0.06 0.04 0.06 0.00 0.05 0.08 0.04 0.01 -0.03 0.03 -0.17 0.10 -0.03 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.06 -0.09 0.03 -0.17 -0.07 -0.04 0.46 0.11 0.13 0.20 -0.33 0.30 0.05 -0.33 0.02 -0.47 -0.10 -0.11 -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 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.06 -0.04 0.02 -0.03 -0.04 -0.01 0.05 0.03 0.00 0.01 0.01 0.06 0.03 0.08 -0.06 -0.06 -0.00 0.02 0.06 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.04 -0.03 -0.19 0.05 -0.07 -0.20 -0.06 -0.05 0.16 -0.05 -0.00 -0.02 0.22 0.64 0.06 -0.33 -0.53 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.01 0.01 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.02 0.09 -0.10 0.16 0.08 0.03 0.04 0.00 -0.00 0.04 0.04 -0.07 -0.11 -0.15 -0.01 -0.14 -0.04 0.07 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.12 0.08 -0.13 0.53 -0.09 0.29 0.10 -0.13 0.04 0.27 -0.02 0.01 -0.26 0.43 0.25 0.09 0.05 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.04 0.02 -0.07 0.01 0.04 0.01 0.07 -0.03 -0.11 0.02 -0.14 -0.01 0.01 0.02 -0.02 -0.01 -0.15 -0.03 -0.03 0.01 -0.03 0.04 0.16 0.09 -0.03 0.01 0.04 0.11 0.04 0.02 0.01 0.05 0.00 -0.05 -0.14 -0.01 -0.03 0.05 0.13 0.02 0.08 0.05 -0.19 -0.18 0.01 -0.03 0.02 -0.20 -0.46 -0.01 0.39 0.17 -0.20 0.05 -0.07 -0.11 -0.13 0.23 0.41 -0.00 -0.03 0.03 -0.02 -0.01 0.00 0.00 0.02 -0.04 -0.08 -0.02 -0.02 0.03 0.03 0.05 0.08 -0.02 0.04 0.00 0.01 0.00 -0.00 -0.09 0.04 0.05 -0.02 -0.00 0.05 0.29 -0.14 -0.14 0.01 -0.18 -0.01 -0.00 0.00 0.01 -0.03 0.13 0.03 0.03 0.00 0.01 -0.01 -0.15 -0.05 0.01 -0.03 -0.02 -0.07 -0.02 -0.02 -0.01 -0.04 0.01 0.03 0.12 -0.05 -0.17 0.21 0.16 0.02 0.09 -0.09 0.07 0.20 0.01 0.05 0.00 0.13 0.42 -0.02 -0.36 -0.08 0.13 -0.05 0.09 0.05 0.10 -0.19 -0.30 0.00 -0.14 0.14 -0.08 -0.05 0.03 0.02 0.04 -0.14 -0.10 -0.02 -0.02 0.00 0.04 0.04 0.10 -0.01 0.05 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.08 -0.02 -0.05 0.03 0.14 -0.08 0.08 -0.03 0.10 0.01 -0.01 -0.03 -0.00 0.19 -0.07 -0.03 0.01 -0.02 0.03 -0.09 0.12 -0.07 0.01 0.07 -0.06 -0.08 -0.02 0.02 -0.01 0.04 -0.04 0.01 -0.05 -0.03 -0.09 0.11 -0.09 -0.02 -0.05 0.29 0.42 -0.28 -0.22 -0.14 -0.13 0.13 -0.37 0.15 0.28 -0.15 0.06 0.05 -0.24 0.11 -0.02 0.07 0.02 -0.00 -0.07 0.08 -0.04 -0.03 0.02 0.00 0.01 -0.06 0.07 0.02 0.02 -0.05 -0.01 -0.07 -0.06 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.08 0.00 0.00 0.03 0.15 -0.07 0.12 -0.03 0.15 0.03 -0.01 -0.03 0.04 -0.15 -0.03 -0.00 -0.07 -0.00 -0.04 0.06 -0.02 0.06 0.04 -0.00 0.04 0.13 0.07 0.01 0.02 -0.01 0.01 -0.01 -0.03 -0.02 -0.09 0.11 -0.14 -0.02 -0.08 -0.37 -0.46 0.25 0.36 0.10 0.16 -0.21 0.11 -0.13 -0.00 0.10 -0.08 -0.01 0.20 -0.10 -0.08 0.03 0.09 -0.01 -0.10 0.09 -0.04 -0.04 0.03 0.00 0.02 -0.07 0.11 0.04 0.04 -0.08 -0.02 -0.10 -0.09 0.03 -0.06 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.12 0.00 -0.03 -0.01 -0.03 0.01 -0.03 0.01 -0.04 -0.01 0.00 0.01 0.13 0.09 -0.02 0.01 -0.17 -0.08 -0.01 -0.06 0.03 -0.07 0.02 0.01 -0.16 0.07 0.12 0.02 0.01 -0.01 -0.04 0.05 -0.03 0.00 0.02 -0.02 0.03 0.01 0.02 -0.51 0.14 0.38 0.59 -0.06 0.13 0.03 -0.09 0.06 0.02 -0.06 0.01 0.00 0.16 -0.06 -0.04 0.04 -0.05 0.01 0.03 -0.03 0.01 0.01 -0.00 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.03 0.03 -0.01 0.02 -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 -0.03 0.00 -0.02 0.05 -0.03 0.02 0.02 0.02 -0.02 0.00 -0.03 -0.02 -0.02 0.05 0.05 -0.06 -0.02 -0.01 0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.04 0.04 -0.11 -0.35 -0.13 -0.04 0.11 -0.05 -0.05 0.07 -0.03 -0.01 -0.52 0.28 0.58 0.32 -0.07 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 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.06 -0.02 -0.01 -0.12 -0.03 0.04 0.01 -0.00 0.02 -0.02 0.09 0.06 0.02 -0.09 -0.10 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.00 -0.16 -0.06 0.13 0.01 0.59 0.28 -0.31 0.23 -0.17 0.15 -0.08 0.05 0.06 -0.35 0.19 0.24 0.20 0.02 0.00 0.02 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.01 -0.00 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 0.06 -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 -0.13 0.02 -0.01 0.01 -0.02 -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 0.31 0.28 -0.40 -0.01 -0.48 0.51 0.33 0.08 -0.02 -0.00 0.05 0.04 -0.12 0.01 -0.06 0.08 0.05 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.05 -0.02 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 -0.02 -0.00 -0.00 -0.05 0.11 0.05 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.06 -0.08 -0.00 -0.08 0.10 0.06 0.01 0.01 0.07 -0.25 -0.18 0.61 -0.06 0.29 -0.45 -0.23 -0.37 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 0.02 -0.01 0.02 0.05 0.05 0.03 0.00 0.00 0.02 -0.02 0.00 -0.03 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.25 0.29 0.17 -0.17 -0.31 -0.15 -0.39 0.29 -0.20 0.42 -0.31 0.21 -0.03 0.17 -0.04 -0.14 -0.01 0.12 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.06 0.03 -0.01 -0.02 0.03 0.03 -0.02 -0.03 -0.03 -0.02 0.02 0.01 -0.00 -0.03 -0.00 0.01 -0.01 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.09 -0.07 0.03 0.03 -0.05 0.18 -0.10 -0.11 0.09 -0.05 -0.02 -0.04 0.04 -0.03 0.05 -0.04 0.03 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.42 -0.13 0.09 0.29 0.08 -0.08 -0.38 0.47 -0.32 -0.02 -0.18 0.01 -0.04 0.19 0.13 -0.09 0.20 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 0.02 0.04 -0.06 -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 -0.05 -0.05 -0.05 -0.06 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.27 -0.08 0.06 0.20 0.03 -0.05 -0.23 0.28 0.54 0.05 0.32 -0.06 0.07 -0.36 -0.20 0.18 -0.34 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.06 -0.02 -0.04 -0.00 -0.03 -0.01 -0.00 0.01 -0.02 -0.02 0.01 0.02 -0.09 -0.07 0.08 0.02 -0.03 -0.10 -0.01 0.04 -0.03 -0.03 0.08 0.09 -0.04 0.05 0.06 -0.01 0.01 -0.00 0.03 -0.02 -0.02 0.00 0.04 0.03 -0.00 -0.01 0.02 0.57 -0.15 -0.34 0.32 -0.03 -0.02 -0.20 0.18 -0.13 0.25 -0.20 0.14 -0.01 -0.07 0.08 -0.02 -0.01 0.04 -0.00 -0.17 0.05 -0.03 -0.11 -0.04 0.03 0.15 -0.18 0.11 0.01 0.07 -0.01 0.02 -0.08 -0.03 0.04 -0.06 0.00 -0.00 -0.00 0.05 -0.03 -0.07 -0.05 0.03 0.04 0.00 0.03 0.01 0.01 -0.01 0.03 -0.08 0.04 0.10 -0.02 0.00 0.10 -0.02 -0.10 -0.07 0.00 0.03 0.01 0.06 -0.11 -0.14 -0.01 0.06 0.02 -0.02 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.19 0.68 -0.06 0.06 0.52 0.16 -0.01 0.05 -0.00 0.17 -0.07 0.05 -0.01 -0.14 0.07 0.03 0.00 -0.03 0.01 0.10 -0.04 0.01 0.06 0.02 0.01 -0.05 0.04 -0.03 -0.01 -0.03 0.04 -0.02 0.07 0.02 -0.03 0.05 0.00 0.00 0.00 0.14 -0.06 -0.16 0.02 -0.02 -0.04 -0.00 0.03 0.02 -0.01 -0.02 0.04 -0.24 0.11 0.27 0.02 0.01 -0.08 0.02 0.08 0.06 0.00 -0.03 -0.00 -0.06 0.11 0.12 -0.01 -0.07 -0.02 0.02 -0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.02 -0.02 -0.18 -0.58 0.07 -0.06 -0.45 -0.14 -0.03 -0.01 -0.02 -0.13 0.05 -0.03 0.00 0.14 -0.07 -0.02 0.01 0.03 0.04 0.16 -0.08 0.02 0.11 0.01 0.03 -0.03 0.02 -0.01 -0.01 -0.04 0.10 -0.04 0.13 0.07 -0.05 0.13 -0.00 0.00 0.00 0.00 -0.00 -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 -0.03 0.02 -0.14 0.09 0.00 0.04 -0.04 0.04 0.00 -0.02 -0.03 0.04 -0.03 -0.00 0.04 0.00 -0.03 0.03 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.27 -0.02 0.61 -0.45 0.04 -0.16 0.11 -0.08 -0.23 0.20 -0.13 0.06 -0.24 0.17 -0.21 -0.07 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.16 0.04 0.03 -0.05 -0.00 0.13 -0.12 0.05 0.02 -0.08 -0.04 0.01 0.03 0.00 0.04 0.01 0.01 -0.08 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.45 -0.08 -0.08 0.12 0.02 -0.49 0.42 -0.29 -0.28 0.13 -0.07 0.02 0.20 -0.10 -0.03 0.04 -0.03 -0.01 0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.13 -0.07 0.11 -0.06 0.01 0.09 -0.03 0.07 -0.01 0.09 0.06 -0.04 0.02 0.01 -0.04 0.07 -0.03 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.48 -0.07 -0.33 0.16 -0.04 -0.20 0.05 -0.11 -0.39 0.38 -0.22 -0.02 -0.12 0.04 -0.30 -0.17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.02 -0.10 -0.00 -0.02 0.06 -0.03 0.07 0.02 0.02 -0.00 0.04 0.01 -0.00 0.00 0.01 0.07 -0.11 0.07 -0.15 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.38 -0.07 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.07 0.15 -0.07 0.01 0.53 -0.27 0.53 0.32 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.28 0.58 0.27 0.41 0.22 -0.51 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.05 -0.06 -0.04 -0.01 0.09 -0.03 0.11 0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.02 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -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 -0.03 -0.05 0.04 0.04 0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.03 -0.04 -0.02 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.23 0.17 -0.20 -0.05 0.48 -0.23 0.33 0.17 -0.28 -0.21 -0.09 -0.11 -0.35 0.11 -0.13 -0.21 -0.18 -0.25 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.02 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 -0.03 -0.03 0.03 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.18 0.09 -0.15 -0.04 0.36 -0.17 0.26 0.12 -0.18 0.19 0.23 0.20 0.47 -0.17 0.25 0.26 0.31 0.22 -0.00 -0.00 -0.00 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.04 0.04 0.03 0.01 -0.02 0.03 -0.04 0.01 -0.03 0.28 0.37 0.29 -0.36 -0.12 0.59 -0.19 -0.39 -0.07 -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 0.01 -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 -0.01 -0.01 0.00 -0.03 0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.03 -0.00 0.09 -0.03 0.08 0.02 -0.02 0.55 -0.40 -0.17 -0.08 0.08 -0.15 0.10 -0.42 0.52 -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 0.01 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.47 0.20 0.35 0.23 0.25 0.57 0.16 0.17 -0.34 -0.01 -0.02 -0.01 0.03 0.00 -0.03 0.02 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -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 0.04 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.07 0.03 0.05 0.02 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.64 -0.05 -0.07 -0.23 -0.18 -0.55 0.12 -0.39 0.02 -0.04 -0.02 0.04 0.00 -0.03 0.03 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 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.04 0.03 0.03 0.04 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.18 0.40 -0.19 -0.29 -0.36 0.14 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.01 0.16 -0.11 0.06 0.19 0.04 0.09 0.21 -0.02 -0.03 0.32 -0.22 0.18 0.44 -0.08 0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 0.01 -0.02 0.00 0.00 -0.09 0.00 0.04 0.00 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.02 0.01 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.66 0.24 -0.11 -0.56 -0.29 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.19 -0.04 0.04 -0.20 -0.03 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.00 0.01 0.00 -0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.06 -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 -0.04 -0.00 -0.06 0.00 0.00 -0.01 0.27 0.03 -0.45 0.23 0.62 0.52 0.01 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.01 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -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 0.03 0.00 0.04 -0.05 0.01 0.02 0.00 -0.03 -0.02 -0.09 -0.24 0.34 0.08 0.60 0.17 0.51 -0.24 -0.32 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.01 -0.02 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.04 0.01 0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.42 -0.05 -0.49 0.57 -0.07 -0.18 -0.05 0.39 0.22 -0.01 -0.02 0.03 0.01 0.05 0.01 0.04 -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 0.01 0.00 0.01 0.00 0.00 -0.00 0.02 -0.03 -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 -0.06 -0.00 -0.09 -0.01 -0.01 0.04 -0.46 -0.07 0.71 0.15 0.38 0.30 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 0.03 -0.04 0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.03 -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 -0.00 -0.00 -0.05 -0.00 -0.08 -0.26 -0.30 0.91 0.03 0.00 -0.04 -0.01 -0.02 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.07 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 0.00 0.53 0.04 0.83 -0.03 -0.03 0.09 -0.03 -0.01 0.04 0.03 0.09 0.07 0.02 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 0.04 -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 -0.03 0.01 0.10 0.67 0.18 -0.56 0.24 0.35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.44 0.06 0.53 0.66 -0.09 -0.22 -0.02 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.19 0.01 0.20 -0.33 0.03 0.10 -0.10 0.78 0.42 0.01 0.01 -0.02 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.06 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.20 -0.52 0.71 -0.03 -0.29 -0.09 -0.22 0.11 0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.03 -0.06 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 0.50 0.07 0.04 -0.36 0.65 -0.42 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.00 -0.01 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.85 0.13 0.07 0.21 -0.38 0.25 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 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 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 30.97376 15.99491 15.99491 15.99491 15.99491 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 250.01618 2532.95970 5158.80020 6385.21700 0.99974 -0.02165 0.00647 0.02192 0.99879 -0.04393 -0.00551 0.04406 0.99901 asymmetric 1 0.03419 0.01679 0.01356 0.71250 0.34984 0.28264 534670.5 37.27 75.53 82.79 121.73 125.79 146.22 168.61 181.06 212.58 230.47 257.43 284.82 329.40 421.34 490.54 506.29 554.23 581.54 664.85 689.99 743.04 824.72 885.84 933.68 1029.16 1059.47 1103.96 1119.49 1170.73 1206.71 1262.04 1304.53 1364.91 1390.81 1422.95 1459.93 1465.03 1482.92 1516.07 1565.45 1607.86 1647.88 1683.87 1686.13 1689.98 1719.22 1722.90 1725.68 1780.91 1791.96 1855.05 1874.79 1914.41 1969.64 2112.91 2124.21 2126.04 2132.88 2133.51 2136.06 2139.21 2390.51 2492.77 4358.98 4388.18 4392.52 4403.13 4413.24 4459.01 4508.95 4512.88 4548.52 4550.66 4552.90 4590.88 0.203645 0.219740 0.220684 0.158186 -1452.702743 -1452.686649 -1452.685705 -1452.748202 137.889 57.067 131.538 0.000 0.000 0.000 0.889 2.981 42.449 0.889 2.981 32.789 136.111 51.105 56.299 1 0.593 1.985 6.121 2 0.596 1.977 4.721 3 0.596 1.974 4.540 4 0.601 1.960 3.781 5 0.601 1.958 3.717 6 0.604 1.948 3.423 7 0.608 1.935 3.146 8 0.611 1.927 3.009 9 0.617 1.905 2.701 10 0.622 1.891 2.548 11 0.629 1.868 2.340 12 0.637 1.843 2.152 13 0.652 1.797 1.887 14 0.688 1.687 1.457 15 0.720 1.594 1.208 16 0.728 1.571 1.158 17 0.754 1.502 1.019 18 0.769 1.461 0.947 19 0.820 1.334 0.760 20 0.836 1.295 0.711 21 0.871 1.214 0.618 22 0.929 1.089 0.498 23 0.975 0.999 0.423 0.173614e-72 -72.760416 -167.537049 0.812463e+21 20.909804 48.146602 0.341709e-87 -87.466344 -201.398699 1 0.799531e+01 0.902835 2.078856 2 0.393703e+01 0.595168 1.370425 3 0.358991e+01 0.555084 1.278127 4 0.243243e+01 0.386041 0.888891 5 0.235273e+01 0.371571 0.855575 6 0.201879e+01 0.305091 0.702499 7 0.174489e+01 0.241767 0.556689 8 0.162162e+01 0.209949 0.483424 9 0.137324e+01 0.137747 0.317174 10 0.126202e+01 0.101067 0.232716 11 0.112295e+01 0.050362 0.115963 12 0.100802e+01 0.003469 0.007989 13 0.860686e+00 -0.065156 -0.150026 14 0.651994e+00 -0.185757 -0.427720 15 0.544294e+00 -0.264167 -0.608266 16 0.523666e+00 -0.280946 -0.646902 17 0.467652e+00 -0.330077 -0.760031 18 0.439614e+00 -0.356929 -0.821859 19 0.367440e+00 -0.434814 -1.001196 20 0.348874e+00 -0.457332 -1.053045 21 0.313568e+00 -0.503668 -1.159739 22 0.267645e+00 -0.572440 -1.318092 23 0.238603e+00 -0.622324 -1.432953 0.159910e+07 6.203876 14.284952 1 0.851093e+01 0.929977 2.141352 2 0.446865e+01 0.650176 1.497086 3 0.412456e+01 0.615378 1.416960 4 0.298329e+01 0.474695 1.093026 5 0.290527e+01 0.463186 1.066526 6 0.257979e+01 0.411584 0.947707 7 0.231511e+01 0.364572 0.839457 8 0.219695e+01 0.341820 0.787071 9 0.196144e+01 0.292574 0.673677 10 0.185746e+01 0.268920 0.619211 11 0.172924e+01 0.237855 0.547681 12 0.162521e+01 0.210910 0.485639 13 0.149538e+01 0.174751 0.402380 14 0.132164e+01 0.121114 0.278875 15 0.123909e+01 0.093103 0.214378 16 0.122403e+01 0.087794 0.202152 17 0.118462e+01 0.073577 0.169418 18 0.116578e+01 0.066616 0.153389 19 0.112049e+01 0.049409 0.113769 20 0.110968e+01 0.045199 0.104074 21 0.109019e+01 0.037502 0.086353 22 0.106713e+01 0.028216 0.064971 23 0.105401e+01 0.022846 0.052606 0.100000e+01 0.000000 0.000000 0.155384e+09 8.191406 18.861409 0.326981e+07 6.514522 15.000241 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7116 6.0611 4.6199 7.6542 -99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923 0.0221 1.7311 -1.7531 3.4317 10.8261 -10.1923 31.3342 22.8045 21.1622 24.0136 20.6806 48.2501 12.5427 1.7729 -7.0302 -19.1167 -3164.5744 -1375.6796 -572.0112 32.6219 155.6201 42.1007 -27.1606 63.9205 -33.1491 -762.2570 -641.6186 -329.7621 -90.6962 25.1853 20.7057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1452.9063883 1.473E-9 2.224E-5 0.2036452 0.2197396 -1452.6866488 -1452.6857046 -1452.7482024 -2.6907208,-2.3257456,5.0164664,-9.64164,-0.0241484,-4.3042052 C01 [X(C9H12Cl1O4P1)] 0.3735688 2.3705683 1.8191604 -0.1685389 0.069989 0.1550358 0.1538906 -0.5062901 -0.6576979 0.2246704 -0.4978116 -0.7214011 3.9277323 0.2122305 -0.1412558 -0.4880384 2.9772119 0.2557939 -0.1522853 -0.3799366 3.3052143 -3.0310293 -0.038406 0.5832875 -0.4294352 -0.7489784 -0.0786009 0.4392868 -0.0994216 -0.7169805 -0.8697658 -0.0967485 -0.0562927 0.0112949 -0.8448825 -0.1353986 0.1037632 0.0900541 -2.1244079 -1.2257971 0.3903829 -0.0886942 0.6984148 -1.6441581 0.4448078 -0.2258638 0.5063713 -1.0329393 -1.4216513 -0.3399065 -0.0111315 -0.3097513 -1.2140684 -0.0499597 -0.0024189 0.0519916 -0.993439 -0.1867827 -0.0781825 0.1132964 -0.1208792 0.1588606 -0.0289034 0.1685416 -0.1058469 0.0274745 -0.0206741 0.2134676 0.2938661 0.1366791 0.274617 -0.1798634 0.1442495 -0.1894096 -0.0096187 0.02474 0.0914546 0.0549601 0.107557 0.1247454 -0.0374764 -0.0172025 0.0660571 -0.0037602 1.8858066 0.2522401 -0.6072363 1.0937387 0.0935024 -0.2126672 -0.1420585 0.0475822 0.0748734 -0.1034678 -0.1298238 -0.2432626 -0.3583913 0.5030389 0.9899127 -0.3820847 0.7858793 0.7582198 -0.0190552 -0.1189235 0.0276536 -0.2189222 -0.3262844 0.0140808 0.1331217 -0.0370344 0.0113102 0.1250494 -0.1432601 -0.0920731 -0.1332272 -0.2186978 -0.0784692 -0.1431702 -0.0898003 0.0634678 0.3236733 0.028374 -0.1198958 0.0329562 0.3649977 -0.3816348 -0.1169058 -0.1994167 1.074562 0.7476763 -0.5094776 0.154683 -0.4283491 0.7995044 -0.0938479 0.0053556 0.0187685 0.2877082 0.0585855 0.0971283 -0.043009 0.121406 -0.1021485 -0.0419203 -0.0262394 -0.0307322 -0.0036361 -0.0121441 -0.0802557 -0.0202326 -0.1069496 -0.0412475 0.1299946 0.0134058 0.1219927 -0.0386183 -0.0215499 -0.0680619 0.1132993 -0.1004888 -0.0139424 0.0858899 0.0295235 0.0436842 0.0393049 0.0466781 0.0080679 0.0307443 0.0634279 -0.0502041 -0.1609852 0.0073899 -0.1279397 -0.0706047 -0.0984572 0.0737512 0.0377417 0.1114585 0.1917512 0.0171909 0.0073734 0.0048948 0.0755715 0.0110658 0.0748217 -0.1164937 0.100965 0.1652339 0.0946648 -0.0896366 0.0670987 -0.0280532 0.0402605 0.1056628 0.0076908 0.0943992 -0.0403966 0.0766985 0.0379085 -0.0170754 0.0012133 -0.1002218 -0.0413802 0.0763904 -0.018044 0.097128 0.0726503 -0.0120866 0.0248891 0.0077399 0.0981377 -0.0541399 -0.0509256 -0.0614208 0.0031536 -0.0707136 -0.020882 -0.0230832 -0.0513854 0.0522644 0.0146308 0.0484192 0.0563941 0.0064863 0.0759587 0.0209122 0.1046149 -0.0092663 0.0388671 0.0404231 -0.0707534 0.0611948 -0.001411 -0.0455627 0.0013672 -0.1185407 -0.0383278 -0.1014018 0.0259416 -0.0358118 -0.0698795 -0.0075216 -0.0039419 -0.0060348 -0.0178294 0.1157786 201.4449335|-4.1992939|165.6658192|-16.2967789|14.7043954|207.4370744 0.000005305 -0.000001947 0.000025383 -0.000072264 -0.000010744 0.000001250 0.000088865 -0.000022877 0.000011072 -0.000016568 0.000042875 0.000013861 0.000001107 0.000010100 -0.000003813 0.000006987 0.000017169 -0.000003336 0.000009910 0.000019287 -0.000007803 -0.000018737 -0.000012114 0.000003219 -0.000007849 0.000024297 0.000010192 -0.000075387 -0.000028541 0.000015261 0.000040764 -0.000025363 -0.000058306 0.000031062 0.000011308 -0.000007565 0.000000593 -0.000002115 0.000023844 0.000023737 -0.000010411 -0.000038938 0.000020056 -0.000041340 -0.000008113 -0.000002817 0.000003173 0.000002372 0.000007587 0.000004051 -0.000001004 -0.000007620 -0.000004227 0.000008911 -0.000010081 0.000009605 0.000006649 0.000004109 0.000001411 0.000010793 0.000000371 0.000013924 0.000012533 -0.000000737 0.000001328 0.000011950 -0.000011550 0.000005938 0.000004502 -0.000000350 0.000011867 0.000007188 -0.000002433 -0.000005299 -0.000018731 -0.000004064 0.000000644 -0.000007002 -0.000009993 -0.000011997 -0.000014368 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H12ClO4P)] 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; 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 Heptenophos CONF35 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 418 A 418 667 433 65 65 1326.9909672917 27 27 27 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 -0.0277185718 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.953486 0.000000 3.447338 1.621987 0.000000 5.830477 1.595369 2.586550 0.000000 5.033900 1.587962 2.478067 2.482601 0.000000 5.747047 1.480583 2.543689 2.605902 2.643193 0.000000 3.840855 3.386519 2.644673 3.125608 3.542310 4.772617 0.000000 2.974716 4.600739 3.467220 4.648394 4.586008 5.907368 1.590148 0.000000 4.812225 4.095039 3.443088 3.375931 4.664378 5.315939 1.545185 2.510096 0.000000 2.824307 2.632813 1.370332 3.087423 2.972354 3.837252 1.513303 2.099421 2.612667 0.000000 1.735022 3.875231 2.464588 4.410427 3.981860 4.982606 2.106258 1.522491 3.192322 1.332045 0.000000 3.709476 5.549187 4.343591 5.364158 5.831221 6.765739 2.435231 1.504682 2.383820 3.096494 2.569815 0.000000 4.607213 5.320552 4.315967 4.820753 5.854350 6.484250 2.409061 2.360151 1.512393 3.281324 3.269484 1.335057 0.000000 6.691567 2.660568 3.443233 1.456671 3.866864 3.091163 4.002467 5.509059 3.691601 4.026343 5.316301 5.894064 5.072198 0.000000 6.426418 2.658083 3.886176 3.097040 1.457673 3.349364 4.653758 5.778604 5.683185 4.354990 5.355222 7.032216 6.983691 4.383253 0.000000 4.553949 3.401170 3.119570 2.990885 3.169067 4.874110 1.089731 2.277191 2.229407 2.203555 2.865084 3.281272 3.259539 4.074467 4.024261 0.000000 3.379811 5.223062 4.234008 5.293715 4.885513 6.585925 2.302643 1.092452 3.349926 2.891135 2.218700 2.206852 3.191851 6.294035 5.938903 2.549223 0.000000 5.050629 3.722321 3.154796 2.966490 4.641651 4.732552 2.206405 3.295065 1.094604 2.745466 3.556823 3.149366 2.168616 2.938662 5.681832 2.907861 4.245965 0.000000 5.803145 4.578685 4.252230 3.535336 5.023480 5.829962 2.193290 3.241249 1.095016 3.488679 4.127778 3.107142 2.166664 3.766216 5.812195 2.400579 3.853752 1.754838 0.000000 3.893285 6.525528 5.216032 6.427348 6.776955 7.695173 3.481412 2.278121 3.426232 3.983863 3.188517 1.084098 2.151230 6.932712 8.004799 4.288709 2.691668 4.132127 4.094926 0.000000 5.433129 6.148469 5.170374 5.537761 6.819126 7.212093 3.449796 3.403090 2.280170 4.259634 4.247038 2.145727 1.085253 5.539665 7.927917 4.263234 4.188062 2.646434 2.689663 2.576297 0.000000 6.257089 2.899484 3.204498 2.105110 4.315976 3.215583 3.940206 5.292553 3.448031 3.803422 4.999643 5.494711 4.634306 1.091306 5.096043 4.297279 6.204537 2.483301 3.754230 6.469410 5.002307 0.000000 7.438626 2.980388 4.053070 2.094435 4.180329 2.933146 4.994094 6.495013 4.778060 4.859872 6.172223 6.946003 6.148912 1.090575 4.464150 4.996100 7.257383 4.003556 4.835913 7.978825 6.598330 1.791185 0.000000 7.276607 3.527097 4.226194 2.039328 4.500341 4.132057 4.134915 5.671966 3.567225 4.530819 5.764273 5.921637 4.963944 1.087996 4.876071 4.101559 6.402284 2.936280 3.336098 6.966333 5.333588 1.785475 1.788491 0.000000 6.525905 3.523854 4.491688 4.027844 2.039450 4.273703 5.010680 5.927138 6.207406 4.757629 5.557297 7.289754 7.407352 5.382300 1.087776 4.285357 5.893841 6.363625 6.327568 8.200519 8.407675 6.064837 5.531699 5.812444 0.000000 6.971045 2.957376 4.262015 2.794677 2.096204 3.765103 4.582558 5.870232 5.412185 4.605216 5.691279 7.009187 6.805184 3.981015 1.091154 3.834909 6.042159 5.427072 5.345544 8.030557 7.691184 4.846619 4.084995 4.261888 1.787593 0.000000 6.997566 2.916318 4.303647 3.534940 2.100754 3.093026 5.515667 6.657940 6.464040 5.034571 6.071230 7.880261 7.785430 4.618525 1.091319 4.992402 6.892708 6.313641 6.636365 8.852567 8.693774 5.326074 4.449175 5.232770 1.786425 1.796135 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6335,-2.3009,-.5939;1.92,-.3634,-.3726;.3895,-.6593,-.8205;2.0026,1.1822,.0143;1.9654,-1.0756,1.046;2.8544,-.813,-1.4293;-.9938,.8609,.8437;-2.4367,.2089,.9907;-1.2028,2.2313,.1612;-.6927,-.3223,-.0504;-1.8931,-.8845,.0813;-3.3512,1.215,.3461;-2.6897,2.2806,-.1112;2.3058,2.1966,-.9862;3.1417,-.9921,1.9029;-.408,.8985,1.7619;-2.7327,-.1228,1.9886;-.6213,2.3286,-.7611;-.8892,3.0515,.8153;-4.4191,1.0538,.2518;-3.1477,3.1076,-.6442;1.6128,2.1265,-1.8263;3.3336,2.079,-1.3313;2.1832,3.1522,-.4808;2.9166,-1.6108,2.7688;3.3032,.0425,2.2097;4.0167,-1.3818,1.38; 0.7125029 0.3498374 0.2826437 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= 418 RedAO= T EigKep= 1.51D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1452.90638833685 -1452.90638833685 0.000000000003 -1452.90638834 2 1.448691189135e+03 -6.082820796403e+03 1.854257714651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549363966 LenY= 7549176036 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. PT188.700S 2024-08-22T19:12:51.000 -101.56441 -77.21674 -19.19007 -19.17165 -19.17011 -19.10833 -10.25060 -10.23139 -10.23063 -10.22970 -10.19641 -10.19511 -10.17395 -10.17315 -10.17033 -9.47861 -7.24299 -7.23362 -7.23325 -6.69672 -4.85952 -4.85867 -4.85718 -1.12897 -1.07247 -1.05360 -0.99404 -0.91186 -0.85705 -0.79296 -0.74494 -0.72189 -0.71112 -0.68035 -0.62557 -0.60005 -0.56760 -0.53704 -0.53222 -0.51701 -0.50555 -0.49015 -0.48282 -0.47802 -0.46479 -0.45472 -0.44088 -0.43631 -0.41609 -0.41343 -0.39891 -0.37684 -0.37490 -0.37014 -0.36676 -0.35203 -0.35065 -0.34632 -0.33960 -0.33391 -0.32258 -0.31792 -0.31523 -0.25618 -0.24067 -0.00696 -0.00579 0.00898 0.01156 0.01511 0.01747 0.02369 0.03488 0.03543 0.04029 0.04640 0.05023 0.05388 0.05924 0.06533 0.07002 0.07210 0.07846 0.08464 0.08901 0.09140 0.09292 0.10015 0.10416 0.10739 0.10985 0.11385 0.11637 0.12059 0.12812 0.12922 0.13101 0.13815 0.14042 0.14633 0.14837 0.15359 0.16249 0.16279 0.16795 0.17196 0.17924 0.18058 0.18224 0.18665 0.19429 0.19687 0.20301 0.20591 0.20980 0.21358 0.21422 0.21699 0.22016 0.22300 0.22796 0.23116 0.23335 0.24135 0.24892 0.25085 0.25524 0.26191 0.26750 0.27074 0.27742 0.28272 0.28835 0.29157 0.30003 0.30279 0.30610 0.31312 0.32177 0.32270 0.32913 0.33874 0.34186 0.35463 0.35761 0.36456 0.37249 0.37822 0.38842 0.39300 0.40109 0.40526 0.42219 0.43648 0.44153 0.44696 0.45571 0.46535 0.47455 0.47968 0.48706 0.49569 0.50015 0.50458 0.51699 0.52792 0.53665 0.53968 0.54928 0.56080 0.57207 0.58643 0.59640 0.59790 0.61395 0.62318 0.62947 0.63615 0.63964 0.64345 0.66399 0.67017 0.68104 0.68347 0.69279 0.69891 0.70233 0.70414 0.71850 0.72386 0.73642 0.74209 0.74338 0.75204 0.76041 0.76855 0.78934 0.79759 0.80653 0.82352 0.84496 0.84673 0.86006 0.87030 0.88552 0.88656 0.89862 0.91885 0.93543 0.95547 0.96976 0.97040 0.99796 1.00998 1.02271 1.02325 1.04580 1.06225 1.06477 1.07608 1.08151 1.08508 1.11272 1.13322 1.14471 1.15328 1.15932 1.17099 1.18438 1.20489 1.22112 1.22936 1.23837 1.25652 1.27348 1.30611 1.31688 1.33138 1.33879 1.37164 1.38432 1.40211 1.41741 1.44503 1.45126 1.46257 1.46847 1.49527 1.51757 1.53623 1.54318 1.56179 1.56607 1.56805 1.57276 1.58610 1.59382 1.60513 1.62997 1.63306 1.63707 1.66335 1.66792 1.67373 1.68855 1.69827 1.70828 1.71276 1.72686 1.74198 1.74595 1.75258 1.78503 1.79540 1.79824 1.81284 1.83305 1.84711 1.85041 1.87074 1.88661 1.90062 1.92018 1.93287 1.95482 1.96736 1.98779 2.00678 2.01732 2.02597 2.04700 2.08206 2.10241 2.12253 2.13204 2.14186 2.15994 2.16903 2.18661 2.19579 2.22731 2.25269 2.27566 2.29210 2.31530 2.34581 2.36820 2.41403 2.42985 2.43624 2.45308 2.47494 2.48427 2.49010 2.50125 2.51242 2.51638 2.52542 2.56487 2.57895 2.59285 2.60989 2.62756 2.64872 2.65363 2.66755 2.68835 2.71156 2.73712 2.75889 2.76654 2.77576 2.77965 2.80299 2.81220 2.83815 2.84430 2.84494 2.86326 2.87933 2.88508 2.92001 2.93278 2.96058 2.96999 2.99402 3.01697 3.02525 3.03553 3.04638 3.07702 3.07989 3.09143 3.10880 3.11435 3.15529 3.15783 3.17864 3.20343 3.22612 3.29008 3.34377 3.40226 3.44321 3.45067 3.49116 3.53944 3.59695 3.70220 3.78043 3.78903 3.80600 3.81695 3.85046 3.98209 3.99376 4.01709 4.02092 4.04125 4.14408 4.24039 4.30536 4.61722 5.00620 5.01596 5.03955 5.06053 5.07987 5.10437 5.14629 5.20399 5.26332 5.44989 5.48037 5.63722 7.31305 9.79926 13.94616 13.96864 14.12869 23.53762 23.71579 23.86385 23.90192 23.91715 23.92735 23.94776 24.22332 24.28953 25.86887 26.02718 26.68444 49.87895 49.88358 49.92475 49.94908 163.41056 215.79599 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 0.402603 0.697113 -0.191412 -0.262928 -0.313001 -0.286696 0.221489 -0.325496 -0.331338 -0.820664 0.161696 -0.241401 -0.289257 -0.321530 -0.309078 0.203057 0.181784 0.178699 0.179818 0.156651 0.157265 0.194223 0.196097 0.186332 0.190622 0.187740 0.197612 -0.00000 0.7116 6.0611 4.6199 7.6542 -99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923 0.0221 1.7311 -1.7531 3.4317 10.8261 -10.1923 31.3342 22.8045 21.1622 24.0136 20.6806 48.2501 12.5427 1.7729 -7.0302 -19.1167 -3164.5744 -1375.6796 -572.0112 32.6219 155.6201 42.1007 -27.1606 63.9205 -33.1491 -762.2570 -641.6186 -329.7621 -90.6962 25.1853 20.7057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Heptenophos CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1452.9063883 RMSD=4.383e-10 Dipole=0.3735688,2.3705683,1.8191604 Quadrupole=-2.6907207,-2.3257457,5.0164664,-9.6416399,-0.0241484,-4.3042052 PG=C01[X(C9H12Cl1O4P1)] 0 1.9911043435 -1.4401990976 -2.4619586581 0 -2.0421294287 -0.1012116202 0.0830686591 0 -0.6503619745 -0.8216999652 -0.3349295597 0 -1.7775535895 0.6627708882 1.4583981184 0 -2.0961327889 1.0892511497 -0.9664582359 0 -3.1422225494 -1.0920091915 0.0985628129 0 1.1582978455 0.9516325623 0.4255563734 0 2.4490243392 0.7260993492 -0.4754048706 0 1.5722733561 0.6057244006 1.8735101169 0 0.5444925312 -0.1544545421 -0.4050468297 0 1.6152620204 -0.3379535193 -1.1758412257 0 3.4818324102 0.2261722259 0.4979649445 0 3.006851862 0.1449739492 1.7430260921 0 -1.9640728373 -0.0027266148 2.7406674346 0 -3.1465560966 2.0988219055 -0.9196783446 0 0.6803446707 1.9244478579 0.3128412735 0 2.7647104085 1.558584806 -1.1084620455 0 0.9382554921 -0.1713994806 2.3119818881 0 1.4915159752 1.4798651945 2.5280444923 0 4.4823576493 -0.0561492033 0.190536285 0 3.5690891803 -0.2270902838 2.5934561657 0 -1.3807754952 -0.9240713169 2.7835349681 0 -3.0223230189 -0.2161364899 2.8953140304 0 -1.6061858062 0.7000516742 3.4901707184 0 -2.9697901654 2.7440931584 -1.7773699933 0 -3.068613006 2.6712356167 0.0060017469 0 -4.1268288388 1.6261375508 -1.0009986938 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H12ClO4P)] 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; 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 Heptenophos CONF35 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 418 A 418 667 433 65 65 1326.9909672917 27 27 27 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 -0.0277185718 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.953486 0.000000 3.447338 1.621987 0.000000 5.830477 1.595369 2.586550 0.000000 5.033900 1.587962 2.478067 2.482601 0.000000 5.747047 1.480583 2.543689 2.605902 2.643193 0.000000 3.840855 3.386519 2.644673 3.125608 3.542310 4.772617 0.000000 2.974716 4.600739 3.467220 4.648394 4.586008 5.907368 1.590148 0.000000 4.812225 4.095039 3.443088 3.375931 4.664378 5.315939 1.545185 2.510096 0.000000 2.824307 2.632813 1.370332 3.087423 2.972354 3.837252 1.513303 2.099421 2.612667 0.000000 1.735022 3.875231 2.464588 4.410427 3.981860 4.982606 2.106258 1.522491 3.192322 1.332045 0.000000 3.709476 5.549187 4.343591 5.364158 5.831221 6.765739 2.435231 1.504682 2.383820 3.096494 2.569815 0.000000 4.607213 5.320552 4.315967 4.820753 5.854350 6.484250 2.409061 2.360151 1.512393 3.281324 3.269484 1.335057 0.000000 6.691567 2.660568 3.443233 1.456671 3.866864 3.091163 4.002467 5.509059 3.691601 4.026343 5.316301 5.894064 5.072198 0.000000 6.426418 2.658083 3.886176 3.097040 1.457673 3.349364 4.653758 5.778604 5.683185 4.354990 5.355222 7.032216 6.983691 4.383253 0.000000 4.553949 3.401170 3.119570 2.990885 3.169067 4.874110 1.089731 2.277191 2.229407 2.203555 2.865084 3.281272 3.259539 4.074467 4.024261 0.000000 3.379811 5.223062 4.234008 5.293715 4.885513 6.585925 2.302643 1.092452 3.349926 2.891135 2.218700 2.206852 3.191851 6.294035 5.938903 2.549223 0.000000 5.050629 3.722321 3.154796 2.966490 4.641651 4.732552 2.206405 3.295065 1.094604 2.745466 3.556823 3.149366 2.168616 2.938662 5.681832 2.907861 4.245965 0.000000 5.803145 4.578685 4.252230 3.535336 5.023480 5.829962 2.193290 3.241249 1.095016 3.488679 4.127778 3.107142 2.166664 3.766216 5.812195 2.400579 3.853752 1.754838 0.000000 3.893285 6.525528 5.216032 6.427348 6.776955 7.695173 3.481412 2.278121 3.426232 3.983863 3.188517 1.084098 2.151230 6.932712 8.004799 4.288709 2.691668 4.132127 4.094926 0.000000 5.433129 6.148469 5.170374 5.537761 6.819126 7.212093 3.449796 3.403090 2.280170 4.259634 4.247038 2.145727 1.085253 5.539665 7.927917 4.263234 4.188062 2.646434 2.689663 2.576297 0.000000 6.257089 2.899484 3.204498 2.105110 4.315976 3.215583 3.940206 5.292553 3.448031 3.803422 4.999643 5.494711 4.634306 1.091306 5.096043 4.297279 6.204537 2.483301 3.754230 6.469410 5.002307 0.000000 7.438626 2.980388 4.053070 2.094435 4.180329 2.933146 4.994094 6.495013 4.778060 4.859872 6.172223 6.946003 6.148912 1.090575 4.464150 4.996100 7.257383 4.003556 4.835913 7.978825 6.598330 1.791185 0.000000 7.276607 3.527097 4.226194 2.039328 4.500341 4.132057 4.134915 5.671966 3.567225 4.530819 5.764273 5.921637 4.963944 1.087996 4.876071 4.101559 6.402284 2.936280 3.336098 6.966333 5.333588 1.785475 1.788491 0.000000 6.525905 3.523854 4.491688 4.027844 2.039450 4.273703 5.010680 5.927138 6.207406 4.757629 5.557297 7.289754 7.407352 5.382300 1.087776 4.285357 5.893841 6.363625 6.327568 8.200519 8.407675 6.064837 5.531699 5.812444 0.000000 6.971045 2.957376 4.262015 2.794677 2.096204 3.765103 4.582558 5.870232 5.412185 4.605216 5.691279 7.009187 6.805184 3.981015 1.091154 3.834909 6.042159 5.427072 5.345544 8.030557 7.691184 4.846619 4.084995 4.261888 1.787593 0.000000 6.997566 2.916318 4.303647 3.534940 2.100754 3.093026 5.515667 6.657940 6.464040 5.034571 6.071230 7.880261 7.785430 4.618525 1.091319 4.992402 6.892708 6.313641 6.636365 8.852567 8.693774 5.326074 4.449175 5.232770 1.786425 1.796135 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6335,-2.3009,-.5939;1.92,-.3634,-.3726;.3895,-.6593,-.8205;2.0026,1.1822,.0143;1.9654,-1.0756,1.046;2.8544,-.813,-1.4293;-.9938,.8609,.8437;-2.4367,.2089,.9907;-1.2028,2.2313,.1612;-.6927,-.3223,-.0504;-1.8931,-.8845,.0813;-3.3512,1.215,.3461;-2.6897,2.2806,-.1112;2.3058,2.1966,-.9862;3.1417,-.9921,1.9029;-.408,.8985,1.7619;-2.7327,-.1228,1.9886;-.6213,2.3286,-.7611;-.8892,3.0515,.8153;-4.4191,1.0538,.2518;-3.1477,3.1076,-.6442;1.6128,2.1265,-1.8263;3.3336,2.079,-1.3313;2.1832,3.1522,-.4808;2.9166,-1.6108,2.7688;3.3032,.0425,2.2097;4.0167,-1.3818,1.38; 0.7125029 0.3498374 0.2826437 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= 418 RedAO= T EigKep= 1.51D-06 NBF= 418 NBsUse= 418 1.00D-06 EigRej= -1.00D+00 NBFU= 418 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= 432 432 432 432 432 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1452.90638833685 -1452.90638834 1 1.448691189140e+03 -6.082820796331e+03 1.854257714573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549363966 LenY= 7549176036 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 5.5401 223.79 0.0103 0.000 65 66 0.56795 65 67 -0.35925 65 68 -0.11746 65 69 -0.11678 -1452.70279389 2 Singlet-A 5.6206 220.59 0.0258 0.000 65 66 0.36182 65 67 0.54858 65 68 0.17720 65 69 -0.11831 3 Singlet-A 5.9700 207.68 0.0116 0.000 64 66 0.39066 64 67 0.23748 64 69 0.10845 65 67 -0.10288 65 68 0.33534 65 69 -0.28801 65 70 -0.16437 65 71 0.11554 65 72 -0.10624 4 Singlet-A 6.0089 206.33 0.0196 0.000 64 66 -0.32740 64 69 -0.14651 65 67 -0.20354 65 68 0.44109 65 69 0.20225 65 71 0.11527 65 72 -0.21505 5 Singlet-A 6.1160 202.72 0.0062 0.000 64 66 -0.19155 64 67 0.57690 64 68 0.12857 64 70 0.11854 65 68 -0.15641 65 69 0.12435 65 70 -0.17415 6 Singlet-A 6.2715 197.70 0.0244 0.000 64 66 -0.11762 64 67 0.20783 65 68 0.18911 65 69 -0.18283 65 70 0.48200 65 71 -0.34154 7 Singlet-A 6.3817 194.28 0.0644 0.000 64 67 0.11473 64 68 -0.10999 64 69 0.35875 65 66 0.10469 65 69 0.24164 65 70 0.30845 65 71 0.38605 8 Singlet-A 6.4130 193.33 0.0838 0.000 64 68 0.17160 64 69 -0.29234 65 66 -0.10228 65 68 -0.16175 65 69 -0.30687 65 70 0.22771 65 71 0.39770 9 Singlet-A 6.5189 190.19 0.0014 0.000 64 68 -0.11713 64 69 -0.25404 64 72 0.11262 65 68 0.22666 65 71 0.10787 65 72 0.48659 65 73 -0.14886 65 74 -0.18695 65 76 -0.16274 10 Singlet-A 6.5616 188.96 0.0345 0.000 64 66 0.20091 64 68 -0.18580 64 69 -0.28831 64 70 0.38319 64 71 -0.20501 64 72 0.10725 65 69 0.10179 65 70 0.17081 65 72 -0.26686 65 74 0.10107 PT4726S 2024-08-22T19:23:01.000 -101.56441 -77.21674 -19.19007 -19.17165 -19.17011 -19.10833 -10.25060 -10.23139 -10.23063 -10.22970 -10.19641 -10.19511 -10.17395 -10.17315 -10.17033 -9.47861 -7.24299 -7.23362 -7.23325 -6.69672 -4.85952 -4.85867 -4.85718 -1.12897 -1.07247 -1.05360 -0.99404 -0.91186 -0.85705 -0.79296 -0.74494 -0.72189 -0.71112 -0.68035 -0.62557 -0.60005 -0.56760 -0.53704 -0.53222 -0.51701 -0.50555 -0.49015 -0.48282 -0.47802 -0.46479 -0.45472 -0.44088 -0.43631 -0.41609 -0.41343 -0.39891 -0.37684 -0.37490 -0.37014 -0.36676 -0.35203 -0.35065 -0.34632 -0.33960 -0.33391 -0.32258 -0.31792 -0.31523 -0.25618 -0.24067 -0.00696 -0.00579 0.00898 0.01156 0.01511 0.01747 0.02369 0.03488 0.03543 0.04029 0.04640 0.05023 0.05388 0.05924 0.06533 0.07002 0.07210 0.07846 0.08464 0.08901 0.09140 0.09292 0.10015 0.10416 0.10739 0.10985 0.11385 0.11637 0.12059 0.12812 0.12922 0.13101 0.13815 0.14042 0.14633 0.14837 0.15359 0.16249 0.16279 0.16795 0.17196 0.17924 0.18058 0.18224 0.18665 0.19429 0.19687 0.20301 0.20591 0.20980 0.21358 0.21422 0.21699 0.22016 0.22300 0.22796 0.23116 0.23335 0.24135 0.24892 0.25085 0.25524 0.26191 0.26750 0.27074 0.27742 0.28272 0.28835 0.29157 0.30003 0.30279 0.30610 0.31312 0.32177 0.32270 0.32913 0.33874 0.34186 0.35463 0.35761 0.36456 0.37249 0.37822 0.38842 0.39300 0.40109 0.40526 0.42219 0.43648 0.44153 0.44696 0.45571 0.46535 0.47455 0.47968 0.48706 0.49569 0.50015 0.50458 0.51699 0.52792 0.53665 0.53968 0.54928 0.56080 0.57207 0.58643 0.59640 0.59790 0.61395 0.62318 0.62947 0.63615 0.63964 0.64345 0.66399 0.67017 0.68104 0.68347 0.69279 0.69891 0.70233 0.70414 0.71850 0.72386 0.73642 0.74209 0.74338 0.75204 0.76041 0.76855 0.78934 0.79759 0.80653 0.82352 0.84496 0.84673 0.86006 0.87030 0.88552 0.88656 0.89862 0.91885 0.93543 0.95547 0.96976 0.97040 0.99796 1.00998 1.02271 1.02325 1.04580 1.06225 1.06477 1.07608 1.08151 1.08508 1.11272 1.13322 1.14471 1.15328 1.15932 1.17099 1.18438 1.20489 1.22112 1.22936 1.23837 1.25652 1.27348 1.30611 1.31688 1.33138 1.33879 1.37164 1.38432 1.40211 1.41741 1.44503 1.45126 1.46257 1.46847 1.49527 1.51757 1.53623 1.54318 1.56179 1.56607 1.56805 1.57276 1.58610 1.59382 1.60513 1.62997 1.63306 1.63707 1.66335 1.66792 1.67373 1.68855 1.69827 1.70828 1.71276 1.72686 1.74198 1.74595 1.75258 1.78503 1.79540 1.79824 1.81284 1.83305 1.84711 1.85041 1.87074 1.88661 1.90062 1.92018 1.93287 1.95482 1.96736 1.98779 2.00678 2.01732 2.02597 2.04700 2.08206 2.10241 2.12253 2.13204 2.14186 2.15994 2.16903 2.18661 2.19579 2.22731 2.25269 2.27566 2.29210 2.31530 2.34581 2.36820 2.41403 2.42985 2.43624 2.45308 2.47494 2.48427 2.49010 2.50125 2.51242 2.51638 2.52542 2.56487 2.57895 2.59285 2.60989 2.62756 2.64872 2.65363 2.66755 2.68835 2.71156 2.73712 2.75889 2.76654 2.77576 2.77965 2.80299 2.81220 2.83815 2.84430 2.84494 2.86326 2.87933 2.88508 2.92001 2.93278 2.96058 2.96999 2.99402 3.01697 3.02525 3.03553 3.04638 3.07702 3.07989 3.09143 3.10880 3.11435 3.15529 3.15783 3.17864 3.20343 3.22612 3.29008 3.34377 3.40226 3.44321 3.45067 3.49116 3.53944 3.59695 3.70220 3.78043 3.78903 3.80600 3.81695 3.85046 3.98209 3.99376 4.01709 4.02092 4.04125 4.14408 4.24039 4.30536 4.61722 5.00620 5.01596 5.03955 5.06053 5.07987 5.10437 5.14629 5.20399 5.26332 5.44989 5.48037 5.63722 7.31305 9.79926 13.94616 13.96864 14.12869 23.53762 23.71579 23.86385 23.90192 23.91715 23.92735 23.94776 24.22332 24.28953 25.86887 26.02718 26.68444 49.87895 49.88358 49.92475 49.94908 163.41056 215.79599 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H 0.402603 0.697113 -0.191412 -0.262928 -0.313001 -0.286696 0.221489 -0.325496 -0.331338 -0.820664 0.161696 -0.241401 -0.289257 -0.321530 -0.309078 0.203057 0.181784 0.178699 0.179818 0.156651 0.157265 0.194223 0.196097 0.186332 0.190622 0.187740 0.197612 0.00000 0.7116 6.0611 4.6199 7.6542 -99.8085 -98.0995 -101.5837 3.4317 10.8261 -10.1923 0.0221 1.7311 -1.7531 3.4317 10.8261 -10.1923 31.3342 22.8045 21.1622 24.0136 20.6806 48.2501 12.5427 1.7729 -7.0302 -19.1167 -3164.5744 -1375.6796 -572.0112 32.6219 155.6200 42.1007 -27.1606 63.9205 -33.1491 -762.2570 -641.6186 -329.7621 -90.6962 25.1853 20.7057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Heptenophos CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1452.9063883 RMSD=4.272e-09 PG=C01 [X(C9H12Cl1O4P1)] 0 1.9911043435 -1.4401990976 -2.4619586581 0 -2.0421294287 -0.1012116202 0.0830686591 0 -0.6503619745 -0.8216999652 -0.3349295597 0 -1.7775535895 0.6627708882 1.4583981184 0 -2.0961327889 1.0892511497 -0.9664582359 0 -3.1422225494 -1.0920091915 0.0985628129 0 1.1582978455 0.9516325623 0.4255563734 0 2.4490243392 0.7260993492 -0.4754048706 0 1.5722733561 0.6057244006 1.8735101169 0 0.5444925312 -0.1544545421 -0.4050468297 0 1.6152620204 -0.3379535193 -1.1758412257 0 3.4818324102 0.2261722259 0.4979649445 0 3.006851862 0.1449739492 1.7430260921 0 -1.9640728373 -0.0027266148 2.7406674346 0 -3.1465560966 2.0988219055 -0.9196783446 0 0.6803446707 1.9244478579 0.3128412735 0 2.7647104085 1.558584806 -1.1084620455 0 0.9382554921 -0.1713994806 2.3119818881 0 1.4915159752 1.4798651945 2.5280444923 0 4.4823576493 -0.0561492033 0.190536285 0 3.5690891803 -0.2270902838 2.5934561657 0 -1.3807754952 -0.9240713169 2.7835349681 0 -3.0223230189 -0.2161364899 2.8953140304 0 -1.6061858062 0.7000516742 3.4901707184 0 -2.9697901654 2.7440931584 -1.7773699933 0 -3.068613006 2.6712356167 0.0060017469 0 -4.1268288388 1.6261375508 -1.0009986938 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H12ClO4P)] 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9911,-1.4402,-2.462;-2.0421,-.1012,.0831;-.6504,-.8217,-.3349;-1.7776,.6628,1.4584;-2.0961,1.0893,-.9665;-3.1422,-1.092,.0986;1.1583,.9516,.4256;2.449,.7261,-.4754;1.5723,.6057,1.8735;.5445,-.1545,-.405;1.6153,-.338,-1.1758;3.4818,.2262,.498;3.0069,.145,1.743;-1.9641,-.0027,2.7407;-3.1466,2.0988,-.9197;.6803,1.9244,.3128;2.7647,1.5586,-1.1085;.9383,-.1714,2.312;1.4915,1.4799,2.528;4.4824,-.0561,.1905;3.5691,-.2271,2.5935;-1.3808,-.9241,2.7835;-3.0223,-.2161,2.8953;-1.6062,.7001,3.4902;-2.9698,2.7441,-1.7774;-3.0686,2.6712,.006;-4.1268,1.6261,-1.001; 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 Heptenophos CONF35 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 799 A 709 A 709 1033 799 65 65 1326.9909672917 27 27 27 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 -0.0277185718 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.953486 0.000000 3.447338 1.621987 0.000000 5.830477 1.595369 2.586550 0.000000 5.033900 1.587962 2.478067 2.482601 0.000000 5.747047 1.480583 2.543689 2.605902 2.643193 0.000000 3.840855 3.386519 2.644673 3.125608 3.542310 4.772617 0.000000 2.974716 4.600739 3.467220 4.648394 4.586008 5.907368 1.590148 0.000000 4.812225 4.095039 3.443088 3.375931 4.664378 5.315939 1.545185 2.510096 0.000000 2.824307 2.632813 1.370332 3.087423 2.972354 3.837252 1.513303 2.099421 2.612667 0.000000 1.735022 3.875231 2.464588 4.410427 3.981860 4.982606 2.106258 1.522491 3.192322 1.332045 0.000000 3.709476 5.549187 4.343591 5.364158 5.831221 6.765739 2.435231 1.504682 2.383820 3.096494 2.569815 0.000000 4.607213 5.320552 4.315967 4.820753 5.854350 6.484250 2.409061 2.360151 1.512393 3.281324 3.269484 1.335057 0.000000 6.691567 2.660568 3.443233 1.456671 3.866864 3.091163 4.002467 5.509059 3.691601 4.026343 5.316301 5.894064 5.072198 0.000000 6.426418 2.658083 3.886176 3.097040 1.457673 3.349364 4.653758 5.778604 5.683185 4.354990 5.355222 7.032216 6.983691 4.383253 0.000000 4.553949 3.401170 3.119570 2.990885 3.169067 4.874110 1.089731 2.277191 2.229407 2.203555 2.865084 3.281272 3.259539 4.074467 4.024261 0.000000 3.379811 5.223062 4.234008 5.293715 4.885513 6.585925 2.302643 1.092452 3.349926 2.891135 2.218700 2.206852 3.191851 6.294035 5.938903 2.549223 0.000000 5.050629 3.722321 3.154796 2.966490 4.641651 4.732552 2.206405 3.295065 1.094604 2.745466 3.556823 3.149366 2.168616 2.938662 5.681832 2.907861 4.245965 0.000000 5.803145 4.578685 4.252230 3.535336 5.023480 5.829962 2.193290 3.241249 1.095016 3.488679 4.127778 3.107142 2.166664 3.766216 5.812195 2.400579 3.853752 1.754838 0.000000 3.893285 6.525528 5.216032 6.427348 6.776955 7.695173 3.481412 2.278121 3.426232 3.983863 3.188517 1.084098 2.151230 6.932712 8.004799 4.288709 2.691668 4.132127 4.094926 0.000000 5.433129 6.148469 5.170374 5.537761 6.819126 7.212093 3.449796 3.403090 2.280170 4.259634 4.247038 2.145727 1.085253 5.539665 7.927917 4.263234 4.188062 2.646434 2.689663 2.576297 0.000000 6.257089 2.899484 3.204498 2.105110 4.315976 3.215583 3.940206 5.292553 3.448031 3.803422 4.999643 5.494711 4.634306 1.091306 5.096043 4.297279 6.204537 2.483301 3.754230 6.469410 5.002307 0.000000 7.438626 2.980388 4.053070 2.094435 4.180329 2.933146 4.994094 6.495013 4.778060 4.859872 6.172223 6.946003 6.148912 1.090575 4.464150 4.996100 7.257383 4.003556 4.835913 7.978825 6.598330 1.791185 0.000000 7.276607 3.527097 4.226194 2.039328 4.500341 4.132057 4.134915 5.671966 3.567225 4.530819 5.764273 5.921637 4.963944 1.087996 4.876071 4.101559 6.402284 2.936280 3.336098 6.966333 5.333588 1.785475 1.788491 0.000000 6.525905 3.523854 4.491688 4.027844 2.039450 4.273703 5.010680 5.927138 6.207406 4.757629 5.557297 7.289754 7.407352 5.382300 1.087776 4.285357 5.893841 6.363625 6.327568 8.200519 8.407675 6.064837 5.531699 5.812444 0.000000 6.971045 2.957376 4.262015 2.794677 2.096204 3.765103 4.582558 5.870232 5.412185 4.605216 5.691279 7.009187 6.805184 3.981015 1.091154 3.834909 6.042159 5.427072 5.345544 8.030557 7.691184 4.846619 4.084995 4.261888 1.787593 0.000000 6.997566 2.916318 4.303647 3.534940 2.100754 3.093026 5.515667 6.657940 6.464040 5.034571 6.071230 7.880261 7.785430 4.618525 1.091319 4.992402 6.892708 6.313641 6.636365 8.852567 8.693774 5.326074 4.449175 5.232770 1.786425 1.796135 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;3;4;5;6;2;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nCl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6335,-2.3009,-.5939;1.92,-.3634,-.3726;.3895,-.6593,-.8205;2.0026,1.1822,.0143;1.9654,-1.0756,1.046;2.8544,-.813,-1.4293;-.9938,.8609,.8437;-2.4367,.2089,.9907;-1.2028,2.2313,.1612;-.6927,-.3223,-.0504;-1.8931,-.8845,.0813;-3.3512,1.215,.3461;-2.6897,2.2806,-.1112;2.3058,2.1966,-.9862;3.1417,-.9921,1.9029;-.408,.8985,1.7619;-2.7327,-.1228,1.9886;-.6213,2.3286,-.7611;-.8892,3.0515,.8153;-4.4191,1.0538,.2518;-3.1477,3.1076,-.6442;1.6128,2.1265,-1.8263;3.3336,2.079,-1.3313;2.1832,3.1522,-.4808;2.9166,-1.6108,2.7688;3.3032,.0425,2.2097;4.0167,-1.3818,1.38; 0.7125029 0.3498374 0.2826437 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= 709 RedAO= T EigKep= 1.01D-06 NBF= 709 NBsUse= 709 1.00D-06 EigRej= -1.00D+00 NBFU= 709 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= 798 798 798 798 798 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1452.90974971981 -1452.95310093857 -0.043351218755 -1452.99567311544 -0.042572176872 -1452.99757624268 -0.001903127243 -1452.99765850741 -0.000082264731 -1452.99766593621 -0.000007428795 -1452.99766709859 -0.000001162383 -1452.99766713963 -0.000000041033 -1452.99766714687 -0.000000007247 -1452.99766714763 -0.000000000759 -1452.99766714786 -0.000000000227 -1452.99766714765 0.000000000205 -1452.99766715 12 1.448386545287e+03 -6.083188770870e+03 1.854839054155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548456670 LenY= 7547817470 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. PT4616.900S 2024-08-22T19:32:41.000 -101.56218 -77.19689 -19.18822 -19.16980 -19.16803 -19.10424 -10.24853 -10.22914 -10.22802 -10.22691 -10.19454 -10.19316 -10.17257 -10.17177 -10.16895 -9.47660 -7.24027 -7.23197 -7.23162 -6.67264 -4.83611 -4.83519 -4.83300 -1.12033 -1.06630 -1.04753 -0.98470 -0.90861 -0.85434 -0.79043 -0.73948 -0.72034 -0.70769 -0.67670 -0.62222 -0.59794 -0.56336 -0.53248 -0.53080 -0.51524 -0.50366 -0.48737 -0.48104 -0.47633 -0.46311 -0.45308 -0.43947 -0.43278 -0.41510 -0.41145 -0.39758 -0.37463 -0.37317 -0.36827 -0.36550 -0.35097 -0.34923 -0.34501 -0.33824 -0.33228 -0.32138 -0.31700 -0.31421 -0.25568 -0.23982 -0.00756 -0.00589 0.00816 0.01090 0.01442 0.01622 0.02322 0.03300 0.03390 0.03890 0.04427 0.04847 0.05197 0.05816 0.06315 0.06808 0.07072 0.07666 0.08324 0.08723 0.09110 0.09156 0.09794 0.10314 0.10553 0.10856 0.11248 0.11516 0.11771 0.12610 0.12798 0.12902 0.13475 0.13787 0.14289 0.14498 0.14970 0.15936 0.15994 0.16217 0.16832 0.17339 0.17467 0.17787 0.17989 0.18886 0.19177 0.19516 0.20153 0.20184 0.20407 0.20728 0.21116 0.21390 0.21698 0.21855 0.22207 0.22622 0.23285 0.23737 0.24006 0.24569 0.24720 0.25396 0.25506 0.26427 0.26636 0.27083 0.27440 0.28012 0.28783 0.28956 0.29633 0.30058 0.30844 0.31004 0.31410 0.32118 0.32404 0.32558 0.33490 0.33817 0.34113 0.34717 0.35154 0.35866 0.36537 0.36653 0.37511 0.37979 0.38721 0.39126 0.39604 0.40181 0.40792 0.40943 0.41644 0.42362 0.42583 0.42753 0.43743 0.44201 0.44566 0.44733 0.45597 0.45758 0.47221 0.47473 0.47784 0.48579 0.48937 0.49304 0.49759 0.50268 0.51398 0.51733 0.52176 0.52900 0.53358 0.53858 0.54828 0.55785 0.56128 0.57265 0.57789 0.58237 0.58483 0.59034 0.59902 0.60501 0.60998 0.61732 0.62285 0.62457 0.63128 0.63680 0.64450 0.65082 0.65223 0.66245 0.66497 0.68207 0.68935 0.69264 0.69965 0.70329 0.71415 0.71964 0.72624 0.73051 0.73465 0.74415 0.75148 0.75903 0.76785 0.77794 0.77911 0.78617 0.79438 0.79969 0.80493 0.81825 0.82527 0.82863 0.83845 0.85479 0.85920 0.86949 0.87366 0.87538 0.88201 0.89188 0.89864 0.90711 0.91031 0.92626 0.93696 0.94575 0.94797 0.95533 0.96491 0.97272 0.97605 0.98977 0.99612 1.00181 1.01223 1.01924 1.02720 1.03509 1.04054 1.04533 1.05785 1.06096 1.06862 1.07289 1.08702 1.10003 1.10196 1.10794 1.11454 1.11877 1.12470 1.13698 1.13966 1.14379 1.14892 1.15027 1.15324 1.15762 1.16712 1.17186 1.18147 1.18582 1.19102 1.19353 1.20373 1.20727 1.21502 1.22501 1.23061 1.23412 1.24161 1.24828 1.25497 1.25972 1.26685 1.27211 1.28194 1.28419 1.29415 1.30186 1.31000 1.31226 1.32017 1.32680 1.33617 1.33968 1.35122 1.35728 1.35971 1.36699 1.37999 1.38712 1.38997 1.40231 1.41002 1.41564 1.41708 1.43543 1.43907 1.44553 1.45656 1.46341 1.46957 1.48090 1.49132 1.49926 1.50666 1.51725 1.51854 1.52815 1.53595 1.55259 1.55895 1.56978 1.57354 1.58436 1.58673 1.60916 1.61585 1.63490 1.65832 1.68653 1.70171 1.71691 1.72159 1.73089 1.74759 1.75761 1.78396 1.79407 1.80002 1.82901 1.83274 1.85129 1.85957 1.87409 1.88306 1.88948 1.91220 1.92876 1.93822 1.95030 1.96098 1.96671 1.96903 1.98797 2.00428 2.01054 2.01827 2.02734 2.04224 2.04890 2.05326 2.06515 2.06927 2.07778 2.08774 2.10056 2.11047 2.12114 2.12948 2.13894 2.16274 2.17147 2.17681 2.18664 2.20002 2.21129 2.22730 2.23726 2.25341 2.25974 2.26561 2.28958 2.29678 2.30471 2.32563 2.34040 2.35939 2.36687 2.37324 2.38614 2.40406 2.41234 2.45137 2.45811 2.47473 2.50585 2.52764 2.55385 2.56495 2.61380 2.63784 2.67843 2.69142 2.69188 2.71364 2.75233 2.75881 2.78199 2.81013 2.81247 2.82439 2.83934 2.85452 2.87350 2.89571 2.90080 2.90770 2.93046 2.93530 2.94374 2.94902 2.96893 2.97180 2.98310 2.99532 3.01429 3.01800 3.03377 3.03704 3.05386 3.06591 3.06835 3.09773 3.10426 3.11484 3.11869 3.15256 3.16024 3.17213 3.17966 3.20248 3.21533 3.22804 3.23984 3.26586 3.27604 3.30002 3.32402 3.32466 3.33081 3.34690 3.35471 3.36317 3.36903 3.37933 3.39536 3.39769 3.41785 3.42980 3.46859 3.48421 3.49048 3.49823 3.50623 3.52982 3.53166 3.54046 3.55372 3.56414 3.57028 3.57596 3.58678 3.60382 3.61809 3.62791 3.64048 3.65422 3.65949 3.66898 3.68069 3.68820 3.69757 3.70666 3.72519 3.74529 3.75270 3.77716 3.78420 3.80785 3.81802 3.83018 3.85510 3.87650 3.88009 3.89909 3.90416 3.94629 3.96398 3.98122 4.01848 4.03930 4.06873 4.09759 4.11316 4.16200 4.17080 4.18471 4.20578 4.21336 4.22717 4.24044 4.25859 4.26384 4.27894 4.28405 4.29248 4.30266 4.32336 4.33274 4.36980 4.38338 4.38897 4.41307 4.42348 4.43577 4.46065 4.46730 4.47214 4.49080 4.49647 4.50393 4.50978 4.52367 4.54639 4.55367 4.56815 4.60353 4.61441 4.64416 4.69203 4.70666 4.71050 4.75318 4.77022 4.78508 4.81350 4.83418 4.87584 4.89641 4.98410 5.01832 5.02960 5.04761 5.05528 5.05839 5.06957 5.08329 5.11890 5.14415 5.15043 5.16266 5.16347 5.17613 5.19094 5.22458 5.23141 5.28390 5.29980 5.31243 5.31623 5.35307 5.36167 5.38689 5.41304 5.42340 5.44624 5.45148 5.46252 5.48372 5.52158 5.52493 5.56413 5.56964 5.58388 5.59570 5.60553 5.62098 5.65721 5.68575 5.71104 5.72344 5.74969 5.77276 5.79186 5.80050 5.81876 5.82461 5.83966 5.85022 5.90340 5.92116 5.95274 5.98348 6.02729 6.17610 6.20185 6.32941 6.33585 6.42225 6.47308 6.55752 6.90477 7.12292 7.14914 7.18369 7.23529 7.27066 7.27372 7.29559 7.30980 7.32141 7.32755 7.33222 7.35121 7.36364 7.40828 7.41737 7.46560 7.52668 7.56081 7.59584 7.62084 7.64565 7.72530 7.73766 7.79897 7.82644 7.88938 7.92078 7.92946 7.93624 7.94656 7.96124 7.97542 8.01966 8.11608 8.12887 8.17347 8.18869 8.27390 8.30006 8.42356 8.49198 8.51466 8.57448 8.72143 9.03834 9.38556 10.13319 14.18268 14.20160 14.22597 14.36786 14.37902 14.39230 14.39943 14.40707 14.41773 14.42867 14.46177 14.48470 14.50826 14.51657 14.52264 14.55785 14.67139 14.80885 14.83091 14.88351 14.89588 15.01989 15.16205 24.01970 24.25757 24.26721 24.27473 24.50502 24.53228 24.62632 25.76867 25.78397 26.29434 26.87879 28.36356 50.13218 50.14369 50.16345 50.23514 164.62321 216.14860 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H -0.377562 1.042551 -0.636506 -0.413882 -0.447133 -0.522706 -0.292081 -0.234463 -0.045816 0.271507 0.590820 -0.173335 -0.408275 -0.176916 -0.125366 0.132627 0.114283 0.179129 0.147357 0.152981 0.158471 0.190958 0.174365 0.170054 0.167723 0.179688 0.181528 -0.00000 0.6066 5.9138 4.6258 7.5326 -100.2025 -97.6921 -100.9373 3.3675 10.7466 -9.9322 -0.5919 1.9185 -1.3267 3.3675 10.7466 -9.9322 31.1442 21.5250 20.1249 24.7913 20.4326 47.2703 12.7096 1.1189 -6.2706 -18.2162 -3167.1693 -1376.6508 -571.2194 33.0973 149.5131 40.1985 -26.7185 61.3379 -31.7414 -763.3006 -640.4952 -329.3466 -87.9319 24.8896 19.7327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Single Point Heptenophos CONF35octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1452.9976671 RMSD=3.121e-09 Dipole=0.4024742,2.3526191,1.7566306 Quadrupole=-3.0799572,-1.9632058,5.043163,-9.4367709,0.1021464,-4.2171334 PG=C01 [X(C9H12Cl1O4P1)] 0 1.9911043435 -1.4401990976 -2.4619586581 0 -2.0421294287 -0.1012116202 0.0830686591 0 -0.6503619745 -0.8216999652 -0.3349295597 0 -1.7775535895 0.6627708882 1.4583981184 0 -2.0961327889 1.0892511497 -0.9664582359 0 -3.1422225494 -1.0920091915 0.0985628129 0 1.1582978455 0.9516325623 0.4255563734 0 2.4490243392 0.7260993492 -0.4754048706 0 1.5722733561 0.6057244006 1.8735101169 0 0.5444925312 -0.1544545421 -0.4050468297 0 1.6152620204 -0.3379535193 -1.1758412257 0 3.4818324102 0.2261722259 0.4979649445 0 3.006851862 0.1449739492 1.7430260921 0 -1.9640728373 -0.0027266148 2.7406674346 0 -3.1465560966 2.0988219055 -0.9196783446 0 0.6803446707 1.9244478579 0.3128412735 0 2.7647104085 1.558584806 -1.1084620455 0 0.9382554921 -0.1713994806 2.3119818881 0 1.4915159752 1.4798651945 2.5280444923 0 4.4823576493 -0.0561492033 0.190536285 0 3.5690891803 -0.2270902838 2.5934561657 0 -1.3807754952 -0.9240713169 2.7835349681 0 -3.0223230189 -0.2161364899 2.8953140304 0 -1.6061858062 0.7000516742 3.4901707184 0 -2.9697901654 2.7440931584 -1.7773699933 0 -3.068613006 2.6712356167 0.0060017469 0 -4.1268288388 1.6261375508 -1.0009986938