Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 100 101 410 (5D, 7F) def2SVP 108 108 C1[X(C9H14BF9O4P)] C1[X(C9H14BF9O4P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 384.86428979999977 0 2 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:-.3738,-.053,-.0286;.3645,-1.3387,-.6621;-.6371,.8728,-1.3279;.873,.8178,.5807;-1.7557,1.7179,-1.4381;-1.9989,1.815,-2.5042;-2.628,1.3114,-.9017;1.5151,-1.2482,-1.4723;1.2367,-1.2998,-2.5347;2.0814,-.3241,-1.2867;1.6085,.3549,1.6874;1.1579,.7032,2.6289;1.6876,-.743,1.7075;3.0106,.9259,1.5902;-1.4587,3.105,-.8925;2.4147,-2.4279,-1.1557;3.7506,.4606,2.5967;3.0103,2.2532,1.654;3.608,.5784,.4454;-1.2001,3.0713,.4145;-.4181,3.6648,-1.5011;-2.5254,3.8843,-1.0859;2.7602,-2.4502,.1348;3.5297,-2.3414,-1.8812;1.8275,-3.5874,-1.4337;-1.8098,-.4848,.9796;-4.451,-2.9794,-.5948;-5.5154,-2.3288,-.0179;-3.7997,-3.5753,.057;-4.6058,-3.3995,-1.5971;-6.3466,-1.9063,-.5999;-1.4956,-1.3027,1.8229;-2.3845,.525,1.3419;-5.4703,-1.993,1.2651;-6.6759,-1.5923,1.8568;-6.4676,-1.3887,2.9191;-7.0724,-.6676,1.3875;-7.445,-2.3872,1.7861; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_OMe_add1.log chk=3fos_OMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 1 1 16 12 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 29 34 35 35 35 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 29 32 33 28 29 30 31 34 32 35 36 37 38 1.6123 1.617 1.6383 1.8069 1.41 1.4062 1.4071 1.0978 1.1018 1.5199 1.0995 1.0996 1.517 1.1004 1.1009 1.517 1.3331 1.3289 1.3372 1.3327 1.3291 1.3351 1.3362 1.333 1.3291 3.7897 1.2161 1.2171 1.3744 1.0973 1.0977 1.0991 1.327 3.6867 1.4015 1.1015 1.1102 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 29 32 28 28 29 27 27 31 26 27 28 34 34 34 36 36 37 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 27 27 27 28 28 28 29 29 34 35 35 35 35 35 35 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 29 32 33 33 33 29 30 30 31 34 34 27 32 35 36 37 38 37 38 38 102.438 102.7947 113.1214 96.7996 117.1111 121.6239 123.2472 122.4518 121.024 107.7893 111.7122 111.4021 109.2675 108.1296 108.4597 110.2198 112.1653 108.3051 109.4473 108.3738 108.2297 110.7765 112.3346 107.9914 109.2319 108.3113 108.0715 109.4675 111.8804 111.7121 108.2084 107.9213 107.5048 111.5221 111.8997 108.9388 107.9283 108.1706 108.2618 111.5842 109.3918 111.8875 108.0863 107.5562 108.1998 118.4441 110.0136 110.0658 120.0784 118.27 117.8686 117.0751 114.7248 123.048 119.952 116.1307 90.7711 108.7095 116.8281 107.3002 111.5294 111.4059 108.7395 108.9777 108.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 33 29 29 30 30 28 28 30 30 27 31 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 27 27 27 27 28 28 34 34 34 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 28 28 28 28 29 29 29 29 34 34 35 35 35 8 8 8 5 5 5 11 11 11 29 32 33 29 32 33 29 32 33 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 31 34 31 34 26 32 26 32 35 35 36 37 38 53.6855 -46.3594 -179.3297 147.7767 -107.4683 23.397 -68.4606 -172.9091 59.3274 -31.0862 53.2901 -174.6669 87.7105 172.0868 -55.8702 -154.1599 -69.7835 62.2595 -98.1867 24.0329 143.4105 -151.0543 -31.0029 90.4722 -89.4244 33.0378 152.1175 -63.9575 57.0506 176.7201 177.7731 -61.2187 58.4508 59.3911 -179.6007 -59.9313 -58.5542 -178.1047 62.0111 -178.1237 62.3258 -57.5584 63.272 -56.2785 -176.1628 -177.4515 62.6075 -57.9765 62.527 -57.414 -177.998 -55.699 -175.6399 63.7761 -90.2733 49.6036 -165.4386 25.6548 -22.1496 168.9438 -84.2922 -79.0663 131.5806 136.8065 -167.0154 23.3334 177.9239 -63.0898 58.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 A 410 A 710 434 2607.2966183952 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 86 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00129 0.00322 0.00375 0.00469 0.00564 0.00644 0.00748 0.00928 0.00953 0.01134 0.01281 0.01562 0.02283 0.02749 0.02968 0.03156 0.03571 0.04680 0.05343 0.05744 0.05989 0.06203 0.06256 0.06337 0.06449 0.06909 0.07278 0.08523 0.08635 0.08903 0.08952 0.09172 0.09549 0.10185 0.10406 0.10765 0.11025 0.11159 0.11832 0.12977 0.13535 0.13928 0.14312 0.14884 0.15706 0.15927 0.16005 0.16245 0.16992 0.17791 0.18028 0.19112 0.20858 0.22602 0.22951 0.23046 0.23215 0.23965 0.24050 0.24554 0.24980 0.25150 0.25181 0.25651 0.26074 0.26658 0.26725 0.27882 0.28651 0.28723 0.29803 0.30418 0.31923 0.32708 0.32811 0.33055 0.33431 0.33658 0.33689 0.33750 0.33923 0.33948 0.34029 0.34110 0.35016 0.35783 0.38787 0.43162 0.44525 0.45089 0.45188 0.46998 0.48601 0.52011 0.52389 0.55672 0.56779 0.57536 0.58364 0.58800 0.58987 0.59283 0.59847 0.59866 0.60807 0.62123 1.11403 -5.46579951e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D68 D69 3.05701 3.06229 3.06800 3.44020 2.66910 2.66490 2.65473 2.07492 2.08200 2.87602 2.07714 2.07895 2.86394 2.08066 2.08014 2.86624 2.51752 2.52041 2.51802 2.52250 2.52177 2.51709 2.52916 2.51870 2.51073 10.28273 2.27204 2.27689 2.51716 2.06393 2.05852 2.07413 2.55408 10.86821 2.66082 2.07321 2.08252 2.08428 1.69152 1.81798 2.02963 1.74732 2.12602 1.99842 2.12980 2.17503 2.13468 1.88971 1.96294 1.90932 1.91369 1.88359 1.90296 1.92833 1.95746 1.88639 1.90227 1.90008 1.88809 1.94275 1.95315 1.87634 1.90759 1.89747 1.88466 1.91105 1.94942 1.94478 1.88557 1.89124 1.87985 1.95826 1.94067 1.91848 1.87426 1.88473 1.88487 1.94318 1.90988 1.95564 1.88381 1.87890 1.89023 1.46899 2.05749 2.01473 1.51680 2.21088 2.11493 2.09051 2.07775 2.13095 2.13464 2.01688 1.77618 1.98004 2.02902 1.86102 1.94437 1.94145 1.90349 1.89854 1.91347 0.81816 -0.96734 3.09941 -3.01287 -1.16661 1.05568 -1.09451 -2.83734 1.14120 -2.76138 -1.06858 2.05989 -0.70751 0.98529 -2.16942 1.39825 3.09104 -0.06367 -1.72891 0.39720 2.47700 -2.32079 -0.20349 1.91382 -1.56190 0.57839 2.64502 -1.32910 0.77037 2.85664 2.90166 -1.28206 0.80421 0.82411 2.92357 -1.27334 -1.03090 -3.11185 1.07448 -3.12601 1.07622 -1.02064 1.09232 -0.98863 -3.08549 -3.10204 1.09331 -1.01008 1.07606 -1.01177 -3.11517 -0.99175 -3.07958 1.10021 -0.89786 1.12617 -3.13714 0.04693 0.00558 -3.09354 -0.35719 -0.40085 2.78328 2.73963 -2.98126 0.20021 3.12366 -1.08446 1.05621 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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2.66493 2.65474 2.07492 2.08202 2.87601 2.07714 2.07895 2.86394 2.08066 2.08013 2.86625 2.51752 2.52039 2.51804 2.52251 2.52176 2.51708 2.52917 2.51869 2.51072 10.28183 2.27207 2.27688 2.51716 2.06394 2.05852 2.07413 2.55409 10.86797 2.66082 2.07321 2.08252 2.08429 1.69149 1.81798 2.02962 1.74736 2.12600 1.99844 2.12978 2.17498 2.13469 1.88974 1.96297 1.90923 1.91368 1.88359 1.90299 1.92835 1.95746 1.88639 1.90226 1.90007 1.88808 1.94273 1.95314 1.87634 1.90759 1.89746 1.88468 1.91106 1.94942 1.94478 1.88557 1.89122 1.87985 1.95823 1.94068 1.91850 1.87424 1.88473 1.88488 1.94320 1.90986 1.95565 1.88381 1.87891 1.89022 1.46892 2.05742 2.01478 1.51658 2.21090 2.11490 2.09053 2.07776 2.13097 2.13462 2.01689 1.77632 1.98017 2.02903 1.86101 1.94437 1.94145 1.90349 1.89854 1.91346 0.81812 -0.96740 3.09933 -3.01296 -1.16669 1.05564 -1.09421 -2.83701 1.14150 -2.76144 -1.06833 2.06012 -0.70764 0.98546 -2.16927 1.39818 3.09128 -0.06345 -1.72882 0.39729 2.47708 -2.32049 -0.20316 1.91415 -1.56230 0.57797 2.64463 -1.32866 0.77077 2.85707 2.90212 -1.28163 0.80467 0.82455 2.92398 -1.27290 -1.03082 -3.11177 1.07458 -3.12595 1.07628 -1.02056 1.09240 -0.98855 -3.08539 -3.10204 1.09331 -1.01009 1.07608 -1.01176 -3.11515 -0.99174 -3.07958 1.10021 -0.89797 1.12617 -3.13713 0.04691 0.00562 -3.09353 -0.35714 -0.40079 2.78331 2.73965 -2.98124 0.20021 3.12364 -1.08449 1.05618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001716 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.217770e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 29 34 35 35 35 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 29 32 33 28 29 30 31 34 32 35 36 37 38 1.6177 1.6205 1.6235 1.8205 1.4124 1.4102 1.4048 1.098 1.1017 1.5219 1.0992 1.1001 1.5155 1.101 1.1008 1.5167 1.3322 1.3337 1.3325 1.3349 1.3345 1.332 1.3384 1.3328 1.3286 5.4414 1.2023 1.2049 1.332 1.0922 1.0893 1.0976 1.3516 5.7512 1.408 1.0971 1.102 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 29 32 28 28 29 27 27 31 26 27 28 34 34 34 36 36 37 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 27 27 27 28 28 28 29 29 34 35 35 35 35 35 35 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 29 32 33 33 33 29 30 30 31 34 34 27 32 35 36 37 38 37 38 38 96.9172 104.1623 116.2893 100.1141 121.8117 114.501 122.0285 124.6202 122.3081 108.2726 112.4679 109.3962 109.6463 107.9217 109.0315 110.4852 112.1541 108.082 108.9919 108.8666 108.1796 111.3113 111.9072 107.5063 109.2966 108.7168 107.9828 109.4951 111.6936 111.4276 108.0353 108.3599 107.7077 112.1998 111.1924 109.9208 107.387 107.9869 107.9953 111.3362 109.4278 112.0502 107.9344 107.6533 108.3024 84.1667 117.8854 115.4354 86.906 126.6743 121.1765 119.7773 119.0462 122.0945 122.3057 115.5588 101.7679 113.448 116.2545 106.6284 111.4044 111.2367 109.0622 108.7783 109.6337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 33 29 29 30 30 28 28 30 30 27 31 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 27 27 27 27 28 28 34 34 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 28 28 28 28 29 29 29 29 34 34 35 35 8 8 8 5 5 5 11 11 11 29 32 33 29 32 33 29 32 33 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 31 34 31 34 26 32 26 32 35 35 36 37 46.877 -55.4245 177.5833 -172.6249 -66.8418 60.4859 -62.7108 -162.5674 65.386 -158.2155 -61.2253 118.023 -40.5373 56.4529 -124.2988 80.1136 177.1038 -3.6479 -99.059 22.7578 141.9215 -132.9714 -11.6591 109.6539 -89.4902 33.1391 151.5483 -76.1517 44.1387 163.6733 166.2531 -73.4564 46.0781 47.2178 167.5083 -72.9572 -59.066 -178.2958 61.5632 -179.1072 61.663 -58.4781 62.5856 -56.6443 -176.7853 -177.7339 62.6423 -57.8735 61.6536 -57.9703 -178.4861 -56.8233 -176.4471 63.0371 -51.4439 64.525 -179.7449 2.6887 0.3196 -177.2468 -20.4656 -22.9668 159.4704 156.9692 -170.8139 11.4714 178.9728 -62.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0250574848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.86428979999977 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:-.3738,-.0531,-.0286;.3645,-1.3387,-.6621;-.6371,.8728,-1.3279;.873,.8178,.5807;-1.7557,1.7179,-1.4381;-1.9989,1.815,-2.5042;-2.628,1.3114,-.9017;1.515,-1.2482,-1.4723;1.2367,-1.2998,-2.5347;2.0814,-.3241,-1.2867;1.6085,.3549,1.6874;1.1579,.7032,2.6289;1.6876,-.743,1.7075;3.0106,.9259,1.5902;-1.4587,3.105,-.8925;2.4147,-2.4279,-1.1557;3.7506,.4606,2.5967;3.0103,2.2532,1.654;3.608,.5784,.4454;-1.2001,3.0713,.4145;-.4181,3.6648,-1.5011;-2.5254,3.8843,-1.0859;2.7602,-2.4502,.1348;3.5297,-2.3414,-1.8812;1.8275,-3.5874,-1.4337;-1.8098,-.4848,.9796;-4.451,-2.9794,-.5948;-5.5154,-2.3288,-.0179;-3.7997,-3.5753,.057;-4.6058,-3.3995,-1.5971;-6.3466,-1.9063,-.5999;-1.4956,-1.3027,1.8229;-2.3845,.525,1.3419;-5.4703,-1.993,1.2651;-6.6759,-1.5923,1.8568;-6.4676,-1.3887,2.9191;-7.0724,-.6676,1.3875;-7.445,-2.3872,1.7861; 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7.770521 7.355196 7.287977 8.305213 7.661517 4.247265 9.762608 8.810370 6.811187 8.011696 4.357024 5.441174 3.372940 9.872498 10.306946 10.643625 6.800228 1.089323 2.098127 1.880100 0.000000 5.464702 6.916324 5.172922 4.698333 4.156643 4.813170 3.429492 7.290480 7.754312 6.570448 5.448639 5.275864 6.501573 5.570450 3.811381 8.476816 6.595448 4.580522 6.127267 3.174013 5.050031 3.603347 8.302419 9.045320 9.475517 5.838860 2.128981 1.097584 3.103045 2.456236 0.000000 2.609041 3.369665 3.447677 3.973342 4.099326 4.360967 3.838428 4.714534 5.005361 5.178267 4.641113 4.649990 4.583105 6.094984 5.510548 5.666150 6.922130 6.595765 6.500148 5.807448 6.080517 6.390967 5.796219 6.889285 5.685279 1.202314 6.266435 5.884889 5.751208 7.299261 6.682551 0.000000 2.578760 3.755009 3.867676 3.037375 4.316965 4.993178 3.711662 5.032621 5.696922 5.164477 3.303080 2.894890 3.523784 4.752350 5.409260 5.843762 5.435568 5.103043 5.535347 5.207465 6.203702 6.317345 5.520554 7.046845 6.188463 1.204877 5.730103 4.959599 5.509326 6.789828 5.555594 2.151217 0.000000 4.008191 5.601536 4.049811 3.651131 3.274104 3.962287 2.233517 6.318003 6.810554 5.863092 4.477597 4.185024 5.393292 5.153490 3.719867 7.524215 6.186770 4.577910 5.846842 3.363976 5.002471 3.964929 7.358385 8.345695 8.322432 3.936357 2.350598 1.351563 2.628429 3.330522 2.076402 4.727098 3.626601 0.000000 4.043806 5.533954 4.502677 3.246069 4.068003 4.955798 3.167241 6.241698 6.931036 5.736421 3.656929 3.155903 4.645590 4.223719 4.342681 7.239009 5.085087 3.596042 5.146957 3.594853 5.498106 4.824141 6.832237 8.069163 8.095963 4.014054 3.589613 2.343714 4.009961 4.439243 2.473216 5.029563 3.398996 1.408047 0.000000 3.565278 5.015214 4.378244 2.953385 4.239261 5.123478 3.365244 5.905370 6.651554 5.565238 3.188565 2.522342 4.035075 4.081173 4.792125 6.809557 4.836170 3.779468 5.091033 4.150085 5.854112 5.459719 6.339302 7.769926 7.543709 3.218091 4.361407 3.241009 4.561237 5.311481 3.537729 4.269514 2.417388 2.017504 1.097095 0.000000 3.909137 5.247212 4.288252 2.752992 3.940446 4.942155 3.267728 5.737085 6.469325 5.087507 3.120901 2.838540 4.198306 3.367426 3.892233 6.677274 4.310131 2.586516 4.221759 2.892823 4.922249 4.490562 6.244703 7.380773 7.660077 4.340859 3.973790 2.675515 4.548512 4.682276 2.464626 5.438782 3.868759 2.080777 1.102022 1.791030 0.000000 5.118288 6.588826 5.599358 4.261074 5.090024 5.928162 4.149746 7.297478 8.015357 6.764940 4.466534 3.804849 5.459256 4.878959 5.269659 8.232476 5.561356 4.097672 5.904366 4.453570 6.453538 5.591649 7.733360 9.046783 9.099070 4.937624 3.880178 2.661890 4.390657 4.617631 2.582583 5.920820 4.166238 2.079466 1.102956 1.788623 1.802161 0.000000 C9H14BF9O4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.86428979999977 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:.2375,-.6278,1.4598;1.7694,-1.1087,1.262;-.4468,-1.7728,.5397;.0932,.6541,.474;-1.8117,-1.8072,.1866;-2.1859,-2.8252,.3573;-2.4145,-1.0891,.7651;2.2971,-1.4247,-.0095;2.2958,-2.5125,-.1669;1.7339,-.9444,-.8234;.8473,1.826,.651;.3308,2.5381,1.3131;1.8484,1.613,1.0562;1.0209,2.4672,-.7125;-1.9581,-1.4969,-1.2962;3.7262,-.9233,-.0634;1.7746,3.5596,-.5975;-.1498,2.827,-1.2407;1.6138,1.6365,-1.5692;-1.8082,-.1963,-1.5565;-1.0498,-2.1554,-2.0188;-3.1662,-1.8646,-1.7197;3.787,.3978,.1423;4.2392,-1.1752,-1.2675;4.495,-1.5088,.8484;-.2981,-.3265,3.1734;-5.2982,-.3929,.3062;-4.4374,.6212,.2358;-5.2954,-1.0789,1.156;-6.0195,-.5468,-.4954;-4.4296,1.3219,-.6089;-.2674,-1.25,3.9428;-.6379,.8032,3.4183;-3.4861,.8276,1.1735;-2.7774,2.041,1.0851;-2.0682,2.052,1.9221;-2.2179,2.112,.1384;-3.4539,2.9068,1.1816; 0.2945590 0.1492810 0.1312325 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= 427 427 427 427 427 MxSgAt= 38 MxSgA2= 38. 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 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= 428 428 428 428 428 MxSgAt= 38 MxSgA2= 38. 1 0.7529 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 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H H H O C H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 1 1 17 13 1 1 1 -0.01380 0.01483 0.01057 0.07509 0.00350 -0.00011 -0.00020 0.00070 0.00027 0.00010 0.00127 -0.00004 -0.00000 -0.00024 -0.00046 0.00083 0.00035 0.00032 0.00087 0.00242 0.00042 0.00025 -0.00002 0.00020 -0.00000 0.20142 0.00299 0.00248 0.00042 0.00008 -0.00009 -0.00869 -0.00743 0.00223 -0.00002 -0.00000 0.00004 0.00002 -24.98501 -8.98982 -6.40785 -45.51816 3.93299 -0.47169 -0.89134 0.78958 1.20498 0.45408 1.43218 -0.19988 -0.00286 -0.27348 -0.51495 0.93449 1.48728 1.34582 3.64798 10.18100 1.77286 1.04308 -0.09945 0.83460 -0.00120 288.90768 3.35726 2.78277 1.88254 0.36837 -0.39119 -38.84514 -33.19507 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1 1 1 1 1 8 6 1 1 1 0.004130437 -0.000901340 -0.010204717 0.001337030 0.001277136 0.000965109 0.000434780 0.002564483 0.000516395 0.001654757 -0.001762861 -0.001963193 -0.000356262 0.000009890 -0.001379238 0.000008368 -0.000092144 0.000120492 -0.000324274 0.000164339 -0.000717459 -0.000199371 -0.000583889 0.000467381 -0.000041369 0.000249929 -0.000104500 0.000140606 0.000072532 0.000216193 -0.001281100 0.000940864 0.000145323 0.000174124 -0.000340007 0.000521360 0.000570437 -0.000365478 -0.000254171 0.000937705 0.000950220 -0.000058024 -0.000096775 -0.000407634 -0.000948287 -0.000371035 -0.000818504 0.000189429 -0.000382259 -0.000324511 0.000127549 -0.000562430 -0.000047489 0.000151611 -0.000722678 -0.001079283 -0.000150906 -0.000018817 0.000024633 0.000589966 0.000180769 0.000146534 -0.000108434 -0.000144292 0.000189182 0.000231631 0.000096520 0.001218349 0.000361162 -0.000008008 0.000434966 -0.000030772 -0.000258216 0.000026671 -0.000276478 0.002674219 0.004663351 0.020866334 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0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 0.7524 open 1 1 1 -1915.30909768083 -1915.30909848912 -0.000000808294 -1915.30909853436 -0.000000045237 -1915.30909853707 -0.000000002708 -1915.30909853813 -0.000000001063 -1915.30909853830 -0.000000000167 -1915.30909853832 -0.000000000020 -1915.30909853834 -0.000000000025 -1915.30909854 8 0.7524 1.903406076297e+03 -1.014235281625e+04 3.515654486468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572476660 LenY= 1572287863 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7524 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H H H O C H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 1 1 17 13 1 1 1 -0.05241 0.14694 0.04502 0.01012 0.00583 -0.00001 -0.00003 0.01571 0.00009 -0.00015 0.00841 0.00035 0.00001 0.00219 -0.00059 -0.00055 0.00022 0.00040 -0.00003 -0.00004 0.00147 -0.00005 -0.00008 0.00084 -0.00008 0.06949 0.00014 -0.00003 -0.00001 -0.00001 0.00005 -0.00881 -0.00869 0.00728 0.00052 0.00005 -0.00002 -0.00001 -94.91123 -89.07582 -27.29057 -6.13771 6.55100 -0.03825 -0.12405 17.66441 0.41538 -0.67129 9.45807 1.55300 0.04890 2.46254 -0.66299 -0.61374 0.93490 1.70246 -0.14449 -0.17831 6.16958 -0.20542 -0.34507 3.52599 -0.33185 99.67851 0.15384 -0.03239 -0.02451 -0.03537 0.24539 -39.39158 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coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 1 1 16 12 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 1 1 0 0 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_OMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 5 5 8 8 8 11 11 11 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 29 34 35 35 35 2 3 4 26 8 5 11 6 7 15 9 10 16 12 13 14 17 18 19 20 21 22 23 24 25 29 32 33 28 29 30 31 34 32 35 36 37 38 1.6177 1.6205 1.6235 1.8205 1.4124 1.4102 1.4048 1.098 1.1017 1.5219 1.0992 1.1001 1.5155 1.101 1.1008 1.5167 1.3322 1.3337 1.3325 1.3349 1.3345 1.332 1.3384 1.3328 1.3286 5.4414 1.2023 1.2049 1.332 1.0922 1.0893 1.0976 1.3516 5.7512 1.408 1.0971 1.102 1.103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 2 2 2 3 3 4 1 1 1 3 3 3 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 1 29 32 28 28 29 27 27 31 26 27 28 34 34 34 36 36 37 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 27 27 27 28 28 28 29 29 34 35 35 35 35 35 35 3 4 26 4 26 26 8 5 11 6 7 15 7 15 15 9 10 16 10 16 16 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 29 32 33 33 33 29 30 30 31 34 34 27 32 35 36 37 38 37 38 38 96.9172 104.1623 116.2893 100.1141 121.8117 114.501 122.0285 124.6202 122.3081 108.2726 112.4679 109.3962 109.6463 107.9217 109.0315 110.4852 112.1541 108.082 108.9919 108.8666 108.1796 111.3113 111.9072 107.5063 109.2966 108.7168 107.9828 109.4951 111.6936 111.4276 108.0353 108.3599 107.7077 112.1998 111.1924 109.9208 107.387 107.9869 107.9953 111.3362 109.4278 112.0502 107.9344 107.6533 108.3024 84.1667 117.8854 115.4354 86.906 126.6743 121.1765 119.7773 119.0462 122.0945 122.3057 115.5588 101.7679 113.448 116.2545 106.6284 111.4044 111.2367 109.0622 108.7783 109.6337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D68 D69 3 4 26 2 4 26 2 3 26 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 3 3 3 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 4 4 4 12 12 12 13 13 13 1 33 29 29 30 30 28 28 30 30 27 31 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 26 26 27 27 27 27 27 27 27 27 28 28 34 34 34 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 26 26 26 8 8 8 5 5 5 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 29 29 28 28 28 28 29 29 29 29 34 34 35 35 35 8 8 8 5 5 5 11 11 11 29 32 33 29 32 33 29 32 33 9 10 16 6 7 15 12 13 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 27 27 31 34 31 34 26 32 26 32 35 35 36 37 38 46.877 -55.4245 177.5833 -172.6249 -66.8418 60.4859 -62.7108 -162.5674 65.386 -158.2155 -61.2253 118.023 -40.5373 56.4529 -124.2988 80.1136 177.1038 -3.6479 -99.059 22.7578 141.9215 -132.9714 -11.6591 109.6539 -89.4902 33.1391 151.5483 -76.1517 44.1387 163.6733 166.2531 -73.4564 46.0781 47.2178 167.5083 -72.9572 -59.066 -178.2958 61.5632 -179.1072 61.663 -58.4781 62.5856 -56.6443 -176.7853 -177.7339 62.6423 -57.8735 61.6536 -57.9703 -178.4861 -56.8233 -176.4471 63.0371 -51.4439 64.525 -179.7449 2.6887 0.3196 -177.2468 -20.4656 -22.9668 159.4704 156.9692 -170.8139 11.4714 178.9728 -62.1348 60.5162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00043 0.00118 0.00209 0.00243 0.00317 0.00351 0.00534 0.00619 0.00731 0.00803 0.00855 0.01307 0.01486 0.01667 0.02575 0.02667 0.03051 0.03249 0.03748 0.04281 0.04542 0.04788 0.04829 0.04865 0.05926 0.06404 0.06502 0.06799 0.07188 0.08435 0.08589 0.08870 0.09957 0.09995 0.10146 0.10181 0.10284 0.10726 0.10865 0.10934 0.11015 0.11287 0.12966 0.13354 0.13668 0.13871 0.13905 0.14058 0.15064 0.15082 0.16844 0.18195 0.18717 0.19366 0.19785 0.20962 0.21390 0.21735 0.22331 0.23539 0.24182 0.24395 0.24877 0.24911 0.25713 0.25899 0.26256 0.26608 0.27526 0.28088 0.28232 0.28518 0.31820 0.32647 0.33557 0.34118 0.34296 0.34456 0.34613 0.34788 0.35004 0.35134 0.35241 0.35479 0.36086 0.37431 0.38349 0.38888 0.39114 0.39369 0.39671 0.39998 0.40131 0.40385 0.40442 0.41260 0.41650 0.42611 0.43811 0.45161 0.46377 0.50745 0.56578 0.56585 0.56649 0.66895 0.93044 Angle between quadratic step and forces= 81.45 degrees. 1 2 3 0.00139160 0.00000191 0.00000000 0.00000104 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D68 D69 3.05701 3.06229 3.06800 3.44020 2.66910 2.66490 2.65473 2.07492 2.08200 2.87602 2.07714 2.07895 2.86394 2.08066 2.08014 2.86624 2.51752 2.52041 2.51802 2.52250 2.52177 2.51709 2.52916 2.51870 2.51073 10.28273 2.27204 2.27689 2.51716 2.06393 2.05852 2.07413 2.55408 10.86821 2.66082 2.07321 2.08252 2.08428 1.69152 1.81798 2.02963 1.74732 2.12602 1.99842 2.12980 2.17503 2.13468 1.88971 1.96294 1.90932 1.91369 1.88359 1.90296 1.92833 1.95746 1.88639 1.90227 1.90008 1.88809 1.94275 1.95315 1.87634 1.90759 1.89747 1.88466 1.91105 1.94942 1.94478 1.88557 1.89124 1.87985 1.95826 1.94067 1.91848 1.87426 1.88473 1.88487 1.94318 1.90988 1.95564 1.88381 1.87890 1.89023 1.46899 2.05749 2.01473 1.51680 2.21088 2.11493 2.09051 2.07775 2.13095 2.13464 2.01688 1.77618 1.98004 2.02902 1.86102 1.94437 1.94145 1.90349 1.89854 1.91347 0.81816 -0.96734 3.09941 -3.01287 -1.16661 1.05568 -1.09451 -2.83734 1.14120 -2.76138 -1.06858 2.05989 -0.70751 0.98529 -2.16942 1.39825 3.09104 -0.06367 -1.72891 0.39720 2.47700 -2.32079 -0.20349 1.91382 -1.56190 0.57839 2.64502 -1.32910 0.77037 2.85664 2.90166 -1.28206 0.80421 0.82411 2.92357 -1.27334 -1.03090 -3.11185 1.07448 -3.12601 1.07622 -1.02064 1.09232 -0.98863 -3.08549 -3.10204 1.09331 -1.01008 1.07606 -1.01177 -3.11517 -0.99175 -3.07958 1.10021 -0.89786 1.12617 -3.13714 0.04693 0.00558 -3.09354 -0.35719 -0.40085 2.78328 2.73963 -2.98126 0.20021 3.12366 -1.08446 1.05621 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.08201 2.87601 2.07714 2.07894 2.86394 2.08065 2.08012 2.86626 2.51750 2.52038 2.51807 2.52249 2.52176 2.51711 2.52917 2.51868 2.51073 10.27470 2.27209 2.27686 2.51716 2.06394 2.05851 2.07413 2.55407 10.86482 2.66080 2.07321 2.08252 2.08428 1.69145 1.81816 2.02949 1.74727 2.12609 1.99845 2.12977 2.17489 2.13467 1.88977 1.96295 1.90921 1.91368 1.88355 1.90304 1.92835 1.95746 1.88637 1.90225 1.90008 1.88810 1.94270 1.95316 1.87638 1.90759 1.89742 1.88470 1.91106 1.94942 1.94479 1.88558 1.89121 1.87984 1.95827 1.94065 1.91851 1.87424 1.88472 1.88487 1.94321 1.90987 1.95564 1.88381 1.87891 1.89021 1.46908 2.05735 2.01480 1.51405 2.21096 2.11482 2.09056 2.07780 2.13098 2.13457 2.01692 1.77754 1.98139 2.02905 1.86101 1.94438 1.94146 1.90348 1.89851 1.91349 0.81758 -0.96787 3.09879 -3.01327 -1.16684 1.05549 -1.09322 -2.83599 1.14248 -2.76123 -1.06600 2.06308 -0.70754 0.98769 -2.16642 1.39823 3.09345 -0.06065 -1.72858 0.39752 2.47732 -2.32019 -0.20285 1.91449 -1.56347 0.57679 2.64351 -1.32835 0.77108 2.85736 2.90242 -1.28133 0.80494 0.82485 2.92428 -1.27263 -1.03071 -3.11167 1.07469 -3.12583 1.07639 -1.02044 1.09251 -0.98845 -3.08528 -3.10195 1.09338 -1.01001 1.07621 -1.01164 -3.11503 -0.99160 -3.07946 1.10034 -0.89798 1.12651 -3.13715 0.04685 0.00557 -3.09361 -0.35706 -0.40076 2.78341 2.73971 -2.98171 0.19971 3.12249 -1.08565 1.05506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.008036 0.001392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.437940e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 410 A 410 710 434 101 100 2808.0163919884 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0332370454 0.000000 1.617701 0.000000 1.620494 2.423714 0.000000 1.623517 2.556941 2.487133 0.000000 2.685390 3.803741 1.410207 3.125555 0.000000 3.452145 4.405606 2.040897 4.160970 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7.167722 5.049177 5.494654 3.764330 3.950314 3.001801 7.671496 7.898433 7.143523 6.542947 6.425757 7.460532 7.010597 3.865580 9.047551 8.152547 6.266325 7.443833 3.960793 5.153711 3.288666 9.120952 9.697974 9.871460 5.764172 0.000000 4.991317 6.524571 4.663534 4.536994 3.576892 4.118502 2.701367 7.042672 7.437676 6.454321 5.436255 5.250824 6.416240 5.839536 3.602885 8.313889 6.922326 5.042788 6.395785 3.285333 4.926381 3.408735 8.227959 8.987303 9.203300 5.163448 1.332023 0.000000 5.559607 7.065653 4.936614 5.701371 3.688730 3.654672 2.907340 7.689196 7.837875 7.303921 6.813777 6.690459 7.634812 7.480794 4.162451 9.105043 8.635796 6.890464 7.908061 4.505253 5.409599 3.663405 9.257321 9.838321 9.804691 5.441385 1.092187 2.115043 0.000000 6.555922 8.004456 5.799088 6.304556 4.445179 4.540351 3.857353 8.376903 8.550831 7.770521 7.355196 7.287977 8.305213 7.661517 4.247265 9.762608 8.810370 6.811187 8.011696 4.357024 5.441174 3.372940 9.872498 10.306946 10.643625 6.800228 1.089323 2.098127 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5.153490 3.719867 7.524215 6.186770 4.577910 5.846842 3.363976 5.002471 3.964929 7.358385 8.345695 8.322432 3.936357 2.350598 1.351563 2.628429 3.330522 2.076402 4.727098 3.626601 0.000000 4.043806 5.533954 4.502677 3.246069 4.068003 4.955798 3.167241 6.241698 6.931036 5.736421 3.656929 3.155903 4.645590 4.223719 4.342681 7.239009 5.085087 3.596042 5.146957 3.594853 5.498106 4.824141 6.832237 8.069163 8.095963 4.014054 3.589613 2.343714 4.009961 4.439243 2.473216 5.029563 3.398996 1.408047 0.000000 3.565278 5.015214 4.378244 2.953385 4.239261 5.123478 3.365244 5.905370 6.651554 5.565238 3.188565 2.522342 4.035075 4.081173 4.792125 6.809557 4.836170 3.779468 5.091033 4.150085 5.854112 5.459719 6.339302 7.769926 7.543709 3.218091 4.361407 3.241009 4.561237 5.311481 3.537729 4.269514 2.417388 2.017504 1.097095 0.000000 3.909137 5.247212 4.288252 2.752992 3.940446 4.942155 3.267728 5.737085 6.469325 5.087507 3.120901 2.838540 4.198306 3.367426 3.892233 6.677274 4.310131 2.586516 4.221759 2.892823 4.922249 4.490562 6.244703 7.380773 7.660077 4.340859 3.973790 2.675515 4.548512 4.682276 2.464626 5.438782 3.868759 2.080777 1.102022 1.791030 0.000000 5.118288 6.588826 5.599358 4.261074 5.090024 5.928162 4.149746 7.297478 8.015357 6.764940 4.466534 3.804849 5.459256 4.878959 5.269659 8.232476 5.561356 4.097672 5.904366 4.453570 6.453538 5.591649 7.733360 9.046783 9.099070 4.937624 3.880178 2.661890 4.390657 4.617631 2.582583 5.920820 4.166238 2.079466 1.102956 1.788623 1.802161 0.000000 C9H14BF9O4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.86428979999977 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:.2375,-.6278,1.4598;1.7694,-1.1087,1.262;-.4468,-1.7728,.5397;.0932,.6541,.474;-1.8117,-1.8072,.1866;-2.1859,-2.8252,.3573;-2.4145,-1.0891,.7651;2.2971,-1.4247,-.0095;2.2958,-2.5125,-.1669;1.7339,-.9444,-.8234;.8473,1.826,.651;.3308,2.5381,1.3131;1.8484,1.613,1.0562;1.0209,2.4672,-.7125;-1.9581,-1.4969,-1.2962;3.7262,-.9233,-.0634;1.7746,3.5596,-.5975;-.1498,2.827,-1.2407;1.6138,1.6365,-1.5692;-1.8082,-.1963,-1.5565;-1.0498,-2.1554,-2.0188;-3.1662,-1.8646,-1.7197;3.787,.3978,.1423;4.2392,-1.1752,-1.2675;4.495,-1.5088,.8484;-.2981,-.3265,3.1734;-5.2982,-.3929,.3062;-4.4374,.6212,.2358;-5.2954,-1.0789,1.156;-6.0195,-.5468,-.4954;-4.4296,1.3219,-.6089;-.2674,-1.25,3.9428;-.6379,.8032,3.4183;-3.4861,.8276,1.1735;-2.7774,2.041,1.0851;-2.0682,2.052,1.9221;-2.2179,2.112,.1384;-3.4539,2.9068,1.1816; 0.2945590 0.1492810 0.1312325 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 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= 428 428 428 428 428 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1915.30909853834 -1915.30909854 1 0.7524 1.903406076421e+03 -1.014235281665e+04 3.515654486748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572476660 LenY= 1572287863 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7524 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11535 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 1.02D+02 3.52D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 8.64D+00 7.62D-01. 114 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 2.56D-01 9.17D-02. 114 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.48D-03 9.09D-03. 114 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 3.94D-05 7.12D-04. 114 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 3.91D-07 6.37D-05. 114 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 3.78D-09 6.25D-06. 58 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 3.26D-11 4.52D-07. 7 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 2.66D-13 3.51D-08. 3 vectors produced by pass 9 Test12= 6.22D-14 1.00D-09 XBig12= 3.02D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 866 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.85 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1915.3090985 0.752417 0. 0.750003 1.171E-9 5.003E-6 0.2556288 0.2835888 -1915.0255097 -1915.0245655 -1915.1183031 -2.5646872,-6.6917809,9.256468,-2.1908738,-0.9340937,2.7760687 C01 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Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C9H14BF9O4P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.86428979999977 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:-.4656,-1.7823,-.1838;1.0744,-2.0055,-.626;-.9842,-1.1625,-1.5884;-.4272,-.4371,.7245;-2.2659,-.6126,-1.7969;-2.6701,-1.0259,-2.7304;-2.9569,-.8285,-.9664;1.8155,-1.0037,-1.2909;1.8357,-1.1946,-2.3732;1.4068,.002,-1.1124;.2908,-.3653,1.9298;-.33,-.6758,2.7845;1.2038,-.9795,1.9012;.7049,1.0802,2.1287;-2.1477,.8954,-1.9649;3.2347,-1.0384,-.7605;1.433,1.1853,3.2395;-.3526,1.8837,2.2506;1.4344,1.5229,1.1053;-1.947,1.5183,-.8014;-1.1303,1.2131,-2.7679;-3.2647,1.3809,-2.5041;3.2659,-.83,.5612;3.9499,-.0772,-1.3445;3.8279,-2.2031,-.9988;-1.2924,-3.2008,.6026;-5.711,.304,-.5881;-4.8455,.54,.3965;-5.8616,-.7048,-.9788;-6.2811,1.1275,-1.0163;-4.6854,1.5468,.8032;-1.4026,-4.2129,-.037;-1.6635,-3.021,1.7348;-4.0726,-.4332,.9276;-3.3525,-.0927,2.0887;-2.8013,-.9917,2.3913;-2.6349,.7205,1.8928;-4.0305,.2006,2.9077; chk=3fos_OMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 1 1 16 12 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 1 1 0 0 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_OMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1086 A 951 A 951 1480 1086 101 100 2808.0163919884 38 38 38 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0332370454 0.000000 1.617701 0.000000 1.620494 2.423714 0.000000 1.623517 2.556941 2.487133 0.000000 2.685390 3.803741 1.410207 3.125555 0.000000 3.452145 4.405606 2.040897 4.160970 1.098001 0.000000 2.780030 4.213327 2.095247 3.067868 1.101744 1.798024 0.000000 2.652439 1.412424 2.819882 3.067918 4.131161 4.710960 4.786590 0.000000 3.230326 2.071177 2.927217 3.910218 4.182573 4.523106 5.008196 1.099176 0.000000 2.748138 2.092163 2.701793 2.632579 3.786198 4.505122 4.444467 1.100131 1.790400 0.000000 2.654682 3.136258 3.826101 1.404823 4.526202 5.560692 4.376126 3.620085 4.646513 3.261180 0.000000 3.170697 3.920641 4.448276 2.076079 4.974052 6.001098 4.581867 4.617271 5.617900 4.319899 1.101036 0.000000 2.789054 2.730581 4.122914 2.083056 5.084284 6.038361 5.055487 3.250275 4.326192 3.175907 1.100760 1.795820 0.000000 3.861583 4.152867 4.658334 2.357111 5.205979 6.279963 5.160649 4.155693 5.169212 3.487117 1.516750 2.141164 2.131457 0.000000 3.629258 4.537520 2.393837 3.459519 1.521925 2.133142 2.150267 4.446029 4.516884 3.762890 4.764879 5.322509 5.449266 4.992900 0.000000 3.818217 2.370769 4.301162 3.997028 5.613583 6.224781 6.198608 1.515530 2.140646 2.132485 4.044434 5.040394 3.348549 4.385900 5.844678 0.000000 4.912206 5.025046 5.887538 3.523862 6.502245 7.573906 6.404367 5.045987 6.109650 4.509907 2.328948 2.603577 2.555334 1.332213 6.323765 4.918414 0.000000 4.402117 5.043492 4.941319 2.778681 5.125910 6.216704 4.948534 5.057674 5.970308 4.236306 2.361131 2.614683 3.277597 1.333744 4.687156 5.520394 2.157287 0.000000 4.024409 3.946644 4.507418 2.729853 5.164813 6.168941 5.394867 3.502905 4.432332 2.689197 2.356416 3.281277 2.635996 1.332479 4.759291 3.644505 2.160689 2.153014 0.000000 3.670076 4.644993 2.955150 2.908907 2.373451 3.273607 2.560170 4.555865 4.913153 3.693761 4.001897 4.504152 4.844671 3.976231 1.334851 5.778277 5.278613 3.462752 3.881945 0.000000 4.011456 4.450562 2.656316 3.926111 2.359116 2.717572 3.278696 3.971555 3.840605 3.262608 5.155529 5.919257 5.661849 5.230964 1.334462 5.305893 6.531443 5.122541 4.655702 2.151095 0.000000 4.819166 5.815683 3.536708 4.666929 2.339198 2.489478 2.709392 5.741605 5.715299 5.065688 5.945595 6.388387 6.704166 6.108272 1.331986 7.150906 7.422544 5.598213 5.926967 2.157338 2.157137 0.000000 3.922517 2.755695 4.774340 3.717491 6.017350 6.790368 6.407548 2.358826 3.284625 2.636120 3.307585 4.230496 2.463761 3.558746 6.218078 1.338373 3.820230 4.828260 3.030899 5.877515 5.880788 7.545343 0.000000 4.873570 3.535998 5.057908 4.854793 6.255182 6.829725 6.957818 2.327453 2.603191 2.554858 4.918640 5.976980 4.346244 4.892124 6.205721 1.332838 5.379736 5.939854 3.858682 6.133004 5.431334 7.451215 2.160157 0.000000 4.390472 2.785728 4.958505 4.918781 6.348331 6.827064 6.922750 2.360916 2.621968 3.276764 4.946282 5.825329 4.097981 5.505912 6.800125 1.328621 5.931293 6.688659 4.902975 6.872941 6.275679 8.088023 2.152898 2.157287 0.000000 1.820475 2.922288 3.008366 2.898508 3.661199 4.211620 3.295495 4.251065 4.760777 4.526056 3.508301 3.473116 3.584929 4.964421 4.909427 5.198938 5.798141 5.426922 5.477330 4.966832 5.556003 5.876558 5.138126 6.405458 5.456903 0.000000 5.659498 7.167722 5.049177 5.494654 3.764330 3.950314 3.001801 7.671496 7.898433 7.143523 6.542947 6.425757 7.460532 7.010597 3.865580 9.047551 8.152547 6.266325 7.443833 3.960793 5.153711 3.288666 9.120952 9.697974 9.871460 5.764172 0.000000 4.991317 6.524571 4.663534 4.536994 3.576892 4.118502 2.701367 7.042672 7.437676 6.454321 5.436255 5.250824 6.416240 5.839536 3.602885 8.313889 6.922326 5.042788 6.395785 3.285333 4.926381 3.408735 8.227959 8.987303 9.203300 5.163448 1.332023 0.000000 5.559607 7.065653 4.936614 5.701371 3.688730 3.654672 2.907340 7.689196 7.837875 7.303921 6.813777 6.690459 7.634812 7.480794 4.162451 9.105043 8.635796 6.890464 7.908061 4.505253 5.409599 3.663405 9.257321 9.838321 9.804691 5.441385 1.092187 2.115043 0.000000 6.555922 8.004456 5.799088 6.304556 4.445179 4.540351 3.857353 8.376903 8.550831 7.770521 7.355196 7.287977 8.305213 7.661517 4.247265 9.762608 8.810370 6.811187 8.011696 4.357024 5.441174 3.372940 9.872498 10.306946 10.643625 6.800228 1.089323 2.098127 1.880100 0.000000 5.464702 6.916324 5.172922 4.698333 4.156643 4.813170 3.429492 7.290480 7.754312 6.570448 5.448639 5.275864 6.501573 5.570450 3.811381 8.476816 6.595448 4.580522 6.127267 3.174013 5.050031 3.603347 8.302419 9.045320 9.475517 5.838860 2.128981 1.097584 3.103045 2.456236 0.000000 2.609041 3.369665 3.447677 3.973342 4.099326 4.360967 3.838428 4.714534 5.005361 5.178267 4.641113 4.649990 4.583105 6.094984 5.510548 5.666150 6.922130 6.595765 6.500148 5.807448 6.080517 6.390967 5.796219 6.889285 5.685279 1.202314 6.266435 5.884889 5.751208 7.299261 6.682551 0.000000 2.578760 3.755009 3.867676 3.037375 4.316965 4.993178 3.711662 5.032621 5.696922 5.164477 3.303080 2.894890 3.523784 4.752350 5.409260 5.843762 5.435568 5.103043 5.535347 5.207465 6.203702 6.317345 5.520554 7.046845 6.188463 1.204877 5.730103 4.959599 5.509326 6.789828 5.555594 2.151217 0.000000 4.008191 5.601536 4.049811 3.651131 3.274104 3.962287 2.233517 6.318003 6.810554 5.863092 4.477597 4.185024 5.393292 5.153490 3.719867 7.524215 6.186770 4.577910 5.846842 3.363976 5.002471 3.964929 7.358385 8.345695 8.322432 3.936357 2.350598 1.351563 2.628429 3.330522 2.076402 4.727098 3.626601 0.000000 4.043806 5.533954 4.502677 3.246069 4.068003 4.955798 3.167241 6.241698 6.931036 5.736421 3.656929 3.155903 4.645590 4.223719 4.342681 7.239009 5.085087 3.596042 5.146957 3.594853 5.498106 4.824141 6.832237 8.069163 8.095963 4.014054 3.589613 2.343714 4.009961 4.439243 2.473216 5.029563 3.398996 1.408047 0.000000 3.565278 5.015214 4.378244 2.953385 4.239261 5.123478 3.365244 5.905370 6.651554 5.565238 3.188565 2.522342 4.035075 4.081173 4.792125 6.809557 4.836170 3.779468 5.091033 4.150085 5.854112 5.459719 6.339302 7.769926 7.543709 3.218091 4.361407 3.241009 4.561237 5.311481 3.537729 4.269514 2.417388 2.017504 1.097095 0.000000 3.909137 5.247212 4.288252 2.752992 3.940446 4.942155 3.267728 5.737085 6.469325 5.087507 3.120901 2.838540 4.198306 3.367426 3.892233 6.677274 4.310131 2.586516 4.221759 2.892823 4.922249 4.490562 6.244703 7.380773 7.660077 4.340859 3.973790 2.675515 4.548512 4.682276 2.464626 5.438782 3.868759 2.080777 1.102022 1.791030 0.000000 5.118288 6.588826 5.599358 4.261074 5.090024 5.928162 4.149746 7.297478 8.015357 6.764940 4.466534 3.804849 5.459256 4.878959 5.269659 8.232476 5.561356 4.097672 5.904366 4.453570 6.453538 5.591649 7.733360 9.046783 9.099070 4.937624 3.880178 2.661890 4.390657 4.617631 2.582583 5.920820 4.166238 2.079466 1.102956 1.788623 1.802161 0.000000 C9H14BF9O4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.86428979999977 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,34/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3/rA:38nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHHHOCHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s26;s26;s28;s34;s35;s35;s35;/rC:.2375,-.6278,1.4598;1.7694,-1.1087,1.262;-.4468,-1.7728,.5397;.0932,.6541,.474;-1.8117,-1.8072,.1866;-2.1859,-2.8252,.3573;-2.4145,-1.0891,.7651;2.2971,-1.4247,-.0095;2.2958,-2.5125,-.1669;1.7339,-.9444,-.8234;.8473,1.826,.651;.3308,2.5381,1.3131;1.8484,1.613,1.0562;1.0209,2.4672,-.7125;-1.9581,-1.4969,-1.2962;3.7262,-.9233,-.0634;1.7746,3.5596,-.5975;-.1498,2.827,-1.2407;1.6138,1.6365,-1.5692;-1.8082,-.1963,-1.5565;-1.0498,-2.1554,-2.0188;-3.1662,-1.8646,-1.7197;3.787,.3978,.1423;4.2392,-1.1752,-1.2675;4.495,-1.5088,.8484;-.2981,-.3265,3.1734;-5.2982,-.3929,.3062;-4.4374,.6212,.2358;-5.2954,-1.0789,1.156;-6.0195,-.5468,-.4954;-4.4296,1.3219,-.6089;-.2674,-1.25,3.9428;-.6379,.8032,3.4183;-3.4861,.8276,1.1735;-2.7774,2.041,1.0851;-2.0682,2.052,1.9221;-2.2179,2.112,.1384;-3.4539,2.9068,1.1816; 0.2945590 0.1492810 0.1312325 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 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= 1058 1058 1058 1058 1058 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -1916.46526552360 -1916.67215908996 -0.206893566362 -1917.30768164864 -0.635522558686 -1917.31002507412 -0.002343425473 -1917.31006240740 -0.000037333280 -1917.31009186802 -0.000029460622 -1917.31009283587 -0.000000967853 -1917.31009312516 -0.000000289288 -1917.31009320272 -0.000000077560 -1917.31009322593 -0.000000023214 -1917.31009322915 -0.000000003215 -1917.31009322944 -0.000000000292 -1917.31009322953 -0.000000000089 -1917.31009323 13 0.7527 1.910496724862e+03 -1.015313370738e+04 3.517343734345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570482140 LenY= 1569301658 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7527 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 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H H H O C H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 1 1 17 13 1 1 1 -0.06254 0.12017 0.03018 0.00876 0.00576 -0.00007 -0.00019 0.01172 0.00010 -0.00020 0.00791 0.00027 -0.00003 0.00195 -0.00051 -0.00036 0.00019 0.00028 -0.00002 -0.00000 0.00122 -0.00004 -0.00007 0.00067 -0.00007 0.01586 0.00003 -0.00004 0.00000 -0.00001 0.00007 -0.00921 -0.00915 0.00602 0.00030 0.00002 -0.00002 -0.00002 -113.26171 -72.84647 -18.29664 -5.31101 6.47778 -0.32189 -0.86171 13.17954 0.43509 -0.89491 8.88936 1.20096 -0.13640 2.19249 -0.57709 -0.40108 0.79367 1.18035 -0.09130 -0.01400 5.13866 -0.18255 -0.30002 2.81059 -0.28721 22.74855 0.03808 -0.04607 0.00264 -0.02659 0.29692 -41.16071 -40.90398 -3.65196 0.33888 0.10461 -0.10960 -0.09030 -40.41460 -25.99343 -6.52869 -1.89510 2.31143 -0.11486 -0.30748 4.70279 0.15525 -0.31933 3.17195 0.42853 -0.04867 0.78233 -0.20592 -0.14312 0.28320 0.42118 -0.03258 -0.00500 1.83360 -0.06514 -0.10706 1.00289 -0.10248 8.11725 0.01359 -0.01644 0.00094 -0.00949 0.10595 -14.68717 -14.59556 -1.30311 0.12092 0.03733 -0.03911 -0.03222 -37.78004 -24.29897 -6.10310 -1.77156 2.16075 -0.10737 -0.28743 4.39622 0.14513 -0.29851 2.96517 0.40060 -0.04550 0.73133 -0.19250 -0.13379 0.26474 0.39372 -0.03045 -0.00467 1.71407 -0.06089 -0.10008 0.93751 -0.09580 7.58810 0.01270 -0.01537 0.00088 -0.00887 0.09904 -13.72974 -13.64410 -1.21816 0.11304 0.03489 -0.03656 -0.03012 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 0.389097 -0.007282 -0.071484 0.045972 -0.002136 -0.000434 0.003074 -0.002093 -0.000707 -0.001185 -0.004698 -0.003270 -0.000030 -0.002198 -0.000647 0.001436 -0.000882 -0.002056 -0.000802 -0.001169 -0.003750 -0.000133 0.001275 0.002781 0.001356 0.290358 0.001438 0.001379 0.001742 0.000739 0.000553 -0.002347 0.004418 0.003990 0.000491 -0.000785 -0.000609 0.000247 -0.182965 0.015988 -0.000679 -0.019113 -0.002012 0.000999 -0.005222 -0.009446 0.000738 -0.002715 0.005205 0.005062 0.000582 -0.000281 -0.001551 -0.001249 0.000653 0.000200 -0.000646 -0.001506 -0.003489 -0.000669 -0.001186 -0.002016 -0.000825 -0.154931 -0.001053 -0.001268 -0.000977 -0.000580 -0.000570 0.000205 0.019553 -0.000094 0.000223 0.004070 0.000472 0.000720 -0.206132 -0.008707 0.072163 -0.026859 0.004148 -0.000564 0.002147 0.011540 -0.000031 0.003900 -0.000507 -0.001792 -0.000552 0.002479 0.002198 -0.000187 0.000229 0.001856 0.001449 0.002675 0.007239 0.000802 -0.000089 -0.000765 -0.000530 -0.135427 -0.000385 -0.000111 -0.000766 -0.000159 0.000017 0.002142 -0.023971 -0.003895 -0.000714 -0.003286 0.000137 -0.000968 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 0.121144 -0.037204 -0.030325 -0.001155 0.000606 0.002861 0.002255 -0.004793 -0.001372 -0.000624 0.002480 0.000547 0.004418 0.000857 0.000274 0.000092 0.001013 -0.000138 0.000452 -0.000226 0.000161 0.000434 0.000546 0.001477 -0.000831 0.114579 -0.000464 -0.000434 0.000326 -0.000001 -0.000602 0.008425 -0.008684 -0.007969 -0.002659 -0.004839 -0.001716 -0.001691 0.179233 -0.023495 -0.042885 0.007653 0.002086 0.001760 0.007587 -0.014022 -0.002114 -0.001893 -0.001508 -0.000291 -0.002845 -0.001119 0.001970 -0.001627 -0.000911 0.000178 -0.001085 0.001374 0.001859 0.001044 -0.001784 -0.003111 -0.001078 0.124333 0.000474 0.002017 0.000810 0.000707 0.001108 0.007425 0.002197 0.004638 0.002868 0.001562 0.001484 0.000701 0.049162 0.037086 0.121198 -0.000113 0.008047 0.002947 0.004210 0.007426 0.002149 0.000179 -0.006492 -0.003307 -0.004072 -0.003142 0.001114 0.000544 -0.001810 -0.002989 -0.001322 -0.000497 0.000868 0.000898 -0.000495 -0.000582 0.000519 0.031606 0.000358 -0.000688 0.000065 0.000033 -0.000513 -0.030101 0.021174 -0.003780 -0.001664 -0.002313 -0.002338 -0.000713 -0.2089 -0.2707 0.9397 -0.2569 0.9424 0.2143 0.9436 0.1966 0.2664 -0.2601 -0.2048 0.4649 -56.238 -44.276 100.514 -20.067 -15.799 35.866 -18.759 -14.769 33.528 1 P 31 0.4407 0.7027 -0.5586 0.7436 0.0628 0.6656 -0.5028 0.7087 0.4949 -0.0368 -0.0315 0.0683 2.665 2.276 -4.941 0.951 0.812 -1.763 0.889 0.759 -1.648 2 O 17 -0.1443 0.7758 -0.6142 0.9671 0.242 0.0785 -0.2095 0.5827 0.7852 -0.091 -0.0826 0.1735 6.584 5.974 -12.558 2.349 2.131 -4.481 2.196 1.993 -4.189 3 O 17 -0.1034 -8.0E-4 0.9946 0.0174 0.9998 0.0026 0.9945 -0.0176 0.1034 -0.0277 -0.0191 0.0468 2.001 1.385 -3.386 0.714 0.494 -1.208 0.667 0.462 -1.129 4 O 17 0.1288 0.8082 -0.5746 0.9774 -0.2013 -0.064 0.1674 0.5534 0.8159 -0.0076 -0.0024 0.01 -1.025 -0.322 1.346 -0.366 -0.115 0.48 -0.342 -0.107 0.449 5 C 13 -0.4031 0.713 -0.5737 0.761 -0.0871 -0.6429 0.5083 0.6957 0.5075 -0.003 -0.0022 0.0052 -1.595 -1.2 2.795 -0.569 -0.428 0.997 -0.532 -0.4 0.932 6 H 1 0.2071 0.8227 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 CECILIA 2025-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1917.3100932 S2=0.752741 S2-1=0. S2A=0.750005 RMSD=4.410e-09 Dipole=-0.4572704,0.2147247,0.0127389 Quadrupole=-2.6711747,-6.2306737,8.9018484,-1.9388933,-0.8403869,2.746388 PG=C01 [X(C9H14B1F9O4P1)] 0 -0.4656412402 -1.7822827713 -0.183752831 0 1.0743599869 -2.0054630528 -0.6259542329 0 -0.9841690014 -1.1625195187 -1.5883963893 0 -0.4271734043 -0.4371276631 0.7244793371 0 -2.2658861492 -0.6126069393 -1.7969167701 0 -2.670103371 -1.0258747634 -2.7304175178 0 -2.9568950079 -0.8285222764 -0.9664179768 0 1.8154717531 -1.0036812055 -1.2908819257 0 1.8357110939 -1.1946495598 -2.3731519574 0 1.4068399638 0.0020234598 -1.1123689153 0 0.2908265308 -0.3652748166 1.9298183465 0 -0.3299657113 -0.6757747833 2.7845040776 0 1.203841182 -0.9794903473 1.901235213 0 0.7049308354 1.0802276079 2.1287394615 0 -2.1476614721 0.8953954333 -1.9648653768 0 3.2347357911 -1.0383947404 -0.7604894763 0 1.432977774 1.1853160079 3.2394577006 0 -0.3526161434 1.8837246068 2.2506358284 0 1.434408245 1.5228686814 1.1052988602 0 -1.9469977953 1.5182524289 -0.8014177153 0 -1.1303169587 1.2130644641 -2.7679124461 0 -3.2646653687 1.3809406472 -2.5040640626 0 3.2658919643 -0.8299936585 0.561191432 0 3.949896505 -0.0771869251 -1.3445104856 0 3.8279371163 -2.2031014679 -0.9988241607 0 -1.2923826004 -3.2008055742 0.6026444967 0 -5.7110211207 0.3039540301 -0.5881398878 0 -4.8455334847 0.5400248879 0.3964858352 0 -5.8615738618 -0.7047901855 -0.9788340158 0 -6.2811406549 1.1275127605 -1.0163221379 0 -4.6853619933 1.5467980813 0.8032339191 0 -1.4025647307 -4.2128659784 -0.0370066761 0 -1.6634694981 -3.0210275404 1.734767587 0 -4.0726458288 -0.4332390941 0.9276384732 0 -3.3524675444 -0.0926789061 2.0886549672 0 -2.8013496974 -0.991741007 2.3912651144 0 -2.6348962716 0.720450319 1.8927855738 0 -4.0304500511 0.200650329 2.9076847139