Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 40 41 170 (5D, 7F) def2SVP 45 45 C1[X(C3H8BF3OP)] C1[X(C3H8BF3OP)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 150.8114706 0 2 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.6399,.8109,-.0055;-5.033,1.364,.9598;-5.0334,1.3703,-.9671;-2.7099,.8108,-.006;-2.1669,-.0171,-1.3008;-2.1665,2.346,-.0758;-2.1663,.1036,1.3583;-5.1899,-.7447,-.0105;-4.7793,-1.2215,-.8759;-6.5213,-.9976,-.0093;-7.2231,-.1898,-.0133;-6.99,-2.3486,-.0028;-8.42,-2.3578,-.0066;-8.7702,-3.3689,-.0023;-8.7822,-1.8512,.8636;-8.7776,-1.8602,-.8837;-4.7765,-1.228,.85; /usr/local/CompChem/Gaussian/g16/g16 Output=PF3_BH2_p_OMe.log chk=PF3_BH2_p_OMe.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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 0 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 (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 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.18 1.18 1.93 1.65 1.63 1.63 1.63 1.07 1.3552 1.07 1.07 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 107.1347 120.2269 107.1347 107.1347 107.5061 107.1347 120.2269 119.8865 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 10 10 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 16 177.2141 -62.7858 57.2142 -62.7859 57.2142 177.2142 57.2141 177.2142 -62.7858 -177.64 59.918 -62.5241 62.36 -60.082 177.4759 -57.64 179.918 57.4759 0.4996 -179.5004 -121.9425 58.0575 122.9417 -57.0583 -179.8434 0.1566 179.9666 -60.0334 59.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 179 A 170 A 293 179 548.1059286322 17 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 32 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00181 0.00273 0.00776 0.00978 0.01230 0.01663 0.02179 0.03666 0.04554 0.04969 0.06009 0.06750 0.09059 0.09523 0.10160 0.10404 0.11529 0.11825 0.14375 0.15448 0.16009 0.16662 0.16750 0.18577 0.19494 0.20765 0.21422 0.22873 0.25769 0.26053 0.26178 0.30441 0.34714 0.36787 0.37132 0.37211 0.37263 0.37495 0.40671 0.40811 0.44156 0.45825 0.45927 0.49696 -1.48884846e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.31207 2.31656 3.53047 3.06168 2.97267 2.96568 2.97191 2.10116 2.80959 2.08637 2.07952 2.56099 2.64682 2.07417 2.08657 2.09003 1.93941 1.71491 2.05164 1.70204 2.03571 1.96012 2.08415 2.00223 2.08589 1.74615 1.73812 1.74542 1.94887 1.91260 1.94996 1.91852 1.84344 1.88860 2.10682 2.01768 2.02708 2.01990 1.87943 1.94547 1.94508 1.90280 1.89794 1.89226 -3.05074 -0.97928 1.09260 -1.08321 0.98826 3.06014 1.06156 3.13303 -1.07828 -2.88681 1.26643 -0.82656 1.02705 -1.10290 3.08730 -0.91634 -3.04629 1.14391 0.75072 -2.94000 -1.39728 1.19519 2.88084 -0.80988 -3.11275 -0.49461 3.12039 -1.07649 1.04026 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00013 0.00012 0.00001 -0.00010 0.00009 0.00001 -0.00011 0.00005 0.00006 0.00003 -0.00001 -0.00001 0.00010 -0.00001 -0.00010 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00012 -0.00013 -0.00005 -0.00025 -0.00026 -0.00018 -0.00020 -0.00021 -0.00013 0.00029 0.00023 0.00029 0.00038 0.00032 0.00039 0.00046 0.00039 0.00046 0.00002 -0.00010 -0.00010 -0.00022 -0.00011 -0.00023 0.00003 -0.00010 0.00028 0.00028 0.00028 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00011 0.00000 -0.00002 -0.00001 -0.00007 -0.00008 0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00006 0.00005 0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00005 0.00004 -0.00005 0.00004 0.00005 0.00014 0.00023 0.00023 0.00023 -0.00001 0.00003 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00014 0.00023 0.00001 -0.00012 0.00008 -0.00006 -0.00020 0.00010 0.00008 0.00003 0.00002 -0.00002 0.00009 -0.00002 -0.00010 0.00002 -0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00008 -0.00011 0.00001 -0.00020 -0.00024 -0.00011 -0.00020 -0.00024 -0.00011 0.00022 0.00015 0.00021 0.00034 0.00026 0.00033 0.00048 0.00041 0.00048 -0.00003 -0.00007 -0.00015 -0.00018 -0.00016 -0.00019 0.00008 0.00004 0.00051 0.00051 0.00052 2.31206 2.31659 3.53042 3.06168 2.97266 2.96567 2.97191 2.10115 2.80958 2.08638 2.07952 2.56099 2.64685 2.07417 2.08656 2.09002 1.93927 1.71514 2.05165 1.70192 2.03580 1.96006 2.08395 2.00233 2.08597 1.74618 1.73814 1.74540 1.94896 1.91258 1.94986 1.91854 1.84343 1.88861 2.10680 2.01769 2.02708 2.01990 1.87942 1.94546 1.94506 1.90281 1.89795 1.89228 -3.05082 -0.97939 1.09262 -1.08341 0.98802 3.06003 1.06137 3.13279 -1.07839 -2.88659 1.26658 -0.82634 1.02739 -1.10263 3.08763 -0.91586 -3.04588 1.14439 0.75069 -2.94006 -1.39743 1.19500 2.88068 -0.81007 -3.11266 -0.49457 3.12090 -1.07598 1.04078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001308 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.187703e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.2235 1.2259 1.8682 1.6202 1.5731 1.5694 1.5727 1.1119 1.4868 1.1041 1.1004 1.3552 1.4006 1.0976 1.1042 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 111.1198 98.2572 117.5501 97.5198 116.6378 112.3066 119.4131 114.7195 119.5127 100.0469 99.587 100.0053 111.6621 109.5837 111.7245 109.9231 105.6211 108.209 120.712 115.6047 116.1432 115.7318 107.6835 111.467 111.4448 109.0224 108.7441 108.4187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 10 10 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 -174.7945 -56.1084 62.6016 -62.0633 56.6228 175.3329 60.8232 179.5093 -61.7807 -165.4019 72.5611 -47.3583 58.8458 -63.1913 176.8894 -52.5025 -174.5395 65.5412 43.0132 -168.4495 -80.0583 68.4791 165.06 -46.4026 -178.3472 -28.3391 178.7853 -61.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0084175944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.6399,.8109,-.0055;-5.033,1.364,.9598;-5.0334,1.3703,-.9671;-2.7099,.8109,-.006;-2.1669,-.0171,-1.3008;-2.1665,2.346,-.0758;-2.1663,.1036,1.3583;-5.1899,-.7447,-.0105;-4.7793,-1.2215,-.8758;-6.5213,-.9976,-.0093;-7.2231,-.1898,-.0133;-6.99,-2.3486,-.0028;-8.42,-2.3578,-.0065;-8.7702,-3.3689,-.0023;-8.7822,-1.8512,.8636;-8.7776,-1.8602,-.8837;-4.7765,-1.228,.85; 0.000000 1.180000 0.000000 1.180000 1.926932 0.000000 1.930000 2.575959 2.575959 0.000000 2.911883 3.902882 3.202095 1.630000 0.000000 2.911883 3.202095 3.156827 1.630000 2.661779 0.000000 2.911884 3.156828 3.902883 1.630000 2.661779 2.661779 0.000000 1.650000 2.326564 2.326564 2.927525 3.366472 4.324108 3.425733 0.000000 2.215333 3.181080 2.605884 3.028119 2.907861 4.493767 3.684409 1.070000 0.000000 2.609688 2.954936 2.956029 4.218713 4.646553 5.490765 4.695688 1.355200 1.958545 0.000000 2.770244 2.856178 2.852768 4.622774 5.220388 5.657112 5.247692 2.107479 2.789392 1.070000 0.000000 3.937694 4.305825 4.311404 5.319912 5.512082 6.731323 5.579805 2.410965 2.630570 1.430000 2.171324 0.000000 4.932509 5.124202 5.127386 6.530340 6.801107 7.825362 6.857837 3.610430 3.911740 2.335595 2.476432 1.430000 0.000000 5.876178 6.106733 6.111769 7.361844 7.518218 8.733452 7.584209 4.438940 4.615356 3.268053 3.535513 2.051796 1.070000 0.000000 5.000063 4.939973 5.270915 6.686943 7.197943 7.890871 6.916365 3.859074 4.409704 2.569435 2.441280 2.051796 1.070000 1.747303 0.000000 5.002635 5.274099 4.945881 6.687426 6.875481 7.877243 7.252052 3.857199 4.049028 2.568902 2.442195 2.051796 1.070000 1.747303 1.747303 0.000000 2.215333 2.606992 3.181036 3.026634 3.591974 4.521367 2.974031 1.070000 1.725859 1.958545 2.794375 2.623467 3.909587 4.610723 4.053864 4.406115 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.2314,.9785,.0042;.1693,1.651,.9718;.1719,1.663,-.9551;1.9002,.0091,.0004;1.9538,-.9754,-1.2976;3.1411,1.0639,-.066;2.0152,-.88,1.3618;-1.0256,-.0904,-.0041;-.91,-.7062,-.8715;-2.3039,.3596,-.0014;-2.505,1.4106,-.0018;-3.3877,-.5732,.0022;-4.6289,.1371,.0009;-5.4395,-.5613,.003;-4.6875,.7542,.8731;-4.6882,.7498,-.8742;-.9108,-.7188,.8543; 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0.000000 1.223497 0.000000 1.225869 2.020037 0.000000 1.868246 2.375678 2.364855 0.000000 2.975143 3.818527 3.105013 1.573069 0.000000 2.899213 2.977341 2.968486 1.569371 2.408077 0.000000 2.976303 3.123941 3.811133 1.572669 2.402473 2.407036 0.000000 1.620173 2.440412 2.430775 2.900533 3.566751 4.290550 3.576859 0.000000 2.278418 3.340041 2.784685 3.063807 3.201398 4.535034 3.779457 1.111883 0.000000 2.539732 3.071506 2.982821 4.214905 4.912405 5.431845 4.984776 1.486769 2.138549 0.000000 2.798366 3.336332 2.784521 4.571280 5.215559 5.590851 5.597003 2.256685 2.745892 1.100437 0.000000 3.784171 4.265972 4.307287 5.302046 5.873788 6.635728 5.845284 2.405952 2.767311 1.355217 2.088488 0.000000 4.862747 5.223439 5.199721 6.529438 7.131535 7.760566 7.162228 3.682665 4.052047 2.333796 2.523367 1.400636 0.000000 5.763080 6.139833 6.180623 7.326696 7.851140 8.640789 7.822302 4.430439 4.679665 3.245060 3.570876 2.024965 1.097605 0.000000 4.999065 5.106911 5.360660 6.760357 7.568554 7.866961 7.368716 4.058626 4.665002 2.661378 2.755951 2.076756 1.104165 1.792750 0.000000 5.078276 5.565556 5.157323 6.768596 7.239291 7.930611 7.600940 4.032175 4.246883 2.646989 2.404812 2.077913 1.105996 1.791130 1.792793 0.000000 2.273350 2.730190 3.338479 3.172986 3.939874 4.616464 3.336249 1.104062 1.765320 2.110760 3.105261 2.582597 3.931894 4.501989 4.247069 4.531004 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.1087,.7901,.1799;.2278,1.2729,1.2978;.216,1.6505,-.6866;1.8224,.0641,.0172;2.2554,-.597,-1.343;2.9919,1.0935,.2058;2.2851,-1.0608,1.0141;-1.0522,-.319,-.0375;-.9141,-.8764,-.9896;-2.383,.3439,-.0269;-2.5425,1.2926,-.5612;-3.4508,-.4874,.0458;-4.7067,.1322,.0196;-5.4686,-.6567,.0629;-4.8409,.8099,.8809;-4.8508,.7149,-.9094;-1.0413,-1.0836,.7589; 3.7494698 0.4401155 0.4350492 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= 178 178 178 178 178 MxSgAt= 17 MxSgA2= 17. 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= 178 178 178 178 178 MxSgAt= 17 MxSgA2= 17. 1 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.00026 0.00006 0.00008 -0.00578 0.00239 -0.00052 0.00213 -0.04260 0.02578 0.17307 -0.01366 0.05669 -0.00362 -0.00051 0.00103 0.00102 0.02514 0.37587 0.27657 0.37093 -10.46210 10.03998 -2.17938 8.96719 -47.89612 115.23416 194.55948 -61.07319 -34.36348 -4.06505 -2.28962 4.60988 4.56922 112.37960 0.13412 0.09869 0.13236 -3.73314 3.58252 -0.77766 3.19972 -17.09053 41.11841 69.42366 -21.79243 -12.26174 -1.45051 -0.81699 1.64492 1.63041 40.09984 0.12538 0.09226 0.12373 -3.48978 3.34898 -0.72696 2.99113 -15.97643 38.43798 64.89806 -20.37182 -11.46242 -1.35596 -0.76373 1.53769 1.52413 37.48580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.009252 0.004983 0.004968 0.005020 0.005462 -0.000399 0.006084 0.025345 0.007653 -0.535587 -0.068560 -0.296259 0.015304 0.009273 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-0.341 -0.301 0.643 -0.319 -0.282 0.601 1 B 11 -0.0038 -0.4896 0.872 -0.5449 0.7322 0.4087 0.8385 0.4736 0.2695 -0.0045 -0.0044 0.009 -2.42 -2.356 4.776 -0.863 -0.841 1.704 -0.807 -0.786 1.593 2 H 1 0.0231 0.4517 0.8919 -0.5444 0.7539 -0.3677 0.8385 0.4771 -0.2633 -0.0045 -0.0044 0.0089 -2.405 -2.362 4.767 -0.858 -0.843 1.701 -0.802 -0.788 1.59 3 H 1 -0.1876 0.9795 0.0737 0.0344 -0.0684 0.9971 0.9816 0.1896 -0.0209 -0.0045 -9.0E-4 0.0054 -0.975 -0.187 1.162 -0.348 -0.067 0.415 -0.325 -0.062 0.388 4 P 31 0.4124 0.8119 0.4132 -0.017 -0.4466 0.8946 0.9108 -0.3759 -0.1704 -0.0047 -0.0029 0.0075 -2.337 -1.449 3.786 -0.834 -0.517 1.351 -0.78 -0.483 1.263 5 F 19 0.7589 0.6217 -0.1937 -0.5419 0.7679 0.3417 0.3612 -0.1544 0.9196 -0.0011 4.0E-4 6.0E-4 -0.53 0.221 0.309 -0.189 0.079 0.11 -0.177 0.074 0.103 6 F 19 0.3515 0.8174 -0.4565 -0.0502 0.5033 0.8626 0.9348 -0.2803 0.218 -0.0047 -0.003 0.0076 -2.349 -1.484 3.833 -0.838 -0.53 1.368 -0.784 -0.495 1.279 7 F 19 0.3076 0.9515 2.0E-4 0.0071 -0.0025 1.0 0.9515 -0.3076 -0.0075 -0.0225 -0.0078 0.0304 -3.023 -1.05 4.073 -1.079 -0.375 1.453 -1.008 -0.35 1.359 8 C 13 0.245 0.7541 -0.6093 0.6034 0.3733 0.7047 0.7589 -0.5403 -0.3635 -0.0116 -0.0078 0.0194 -6.202 -4.172 10.374 -2.213 -1.489 3.702 -2.069 -1.392 3.46 9 H 1 0.9255 0.3788 -0.002 -0.3788 0.9255 -6.0E-4 0.0016 0.0013 1.0 -0.538 -0.5211 1.0591 -72.196 -69.93 142.127 -25.761 -24.953 50.714 -24.082 -23.326 47.408 10 C 13 0.9828 0.1848 -0.0017 0.0015 0.0014 1.0 -0.1848 0.9828 -0.0011 -0.0735 0.0016 0.072 -39.231 0.836 38.394 -13.998 0.298 13.7 -13.086 0.279 12.807 11 H 1 0.5886 0.8084 -0.0025 0.8084 -0.5886 7.0E-4 9.0E-4 0.0024 1.0 -0.3463 -0.2697 0.616 25.057 19.518 -44.576 8.941 6.965 -15.906 8.358 6.511 -14.869 12 O 17 0.0025 0.0015 1.0 0.062 0.9981 -0.0017 0.9981 -0.062 -0.0024 -0.0079 -0.0075 0.0154 -1.065 -1.001 2.065 -0.38 -0.357 0.737 -0.355 -0.334 0.689 13 C 13 -0.1445 0.9895 -0.0026 6.0E-4 0.0027 1.0 0.9895 0.1445 -0.001 -0.0054 -0.0042 0.0096 -2.858 -2.256 5.114 -1.02 -0.805 1.825 -0.953 -0.752 1.706 14 H 1 0.1767 -0.3941 0.9019 0.3231 0.8888 0.325 0.9297 -0.234 -0.2844 -0.0075 -0.0067 0.0142 -4.025 -3.555 7.58 -1.436 -1.269 2.705 -1.342 -1.186 2.528 15 H 1 -0.1747 0.3997 0.8998 0.3226 0.8867 -0.3312 0.9303 -0.2324 0.2839 -0.0076 -0.0067 0.0142 -4.033 -3.555 7.589 -1.439 -1.269 2.708 -1.345 -1.186 2.531 16 H 1 9.79878015e-01 -9.00784630e-02 -4.02637706e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5 1 1 15 9 9 9 6 1 6 1 8 6 1 1 1 1 -0.017385145 -0.026728430 -0.000245633 0.006352169 0.013536725 0.018547478 0.006306449 0.013497137 -0.018580543 -0.049586613 0.002969499 -0.000040699 0.011394030 0.026692019 0.042253991 0.010484371 -0.050486435 0.002421124 0.011417382 0.022566335 -0.044517240 0.096563074 0.025525897 0.000063904 0.018709752 -0.018036920 -0.020347870 -0.099691938 -0.041044862 0.000551885 -0.023096941 0.004816311 -0.000056863 -0.001529871 0.046452019 -0.000292234 0.036310422 -0.001553846 0.000108841 -0.003113287 -0.019823143 0.000097270 -0.010947271 0.010095736 0.018392115 -0.010850311 0.009897644 -0.018547630 0.018663727 -0.018375687 0.020192103 0.099691938 0.028654690 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7542 0.7542 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7543 0.7542 0.7541 0.7538 0.7540 0.7536 0.7539 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 open 1 1 1 -859.440239145421 -859.440240070032 -0.000000924611 -859.440240127182 -0.000000057150 -859.440240130646 -0.000000003464 -859.440240131992 -0.000000001346 -859.440240132073 -0.000000000080 -859.440240132088 -0.000000000015 -859.440240132087 0.000000000001 -859.440240132 8 0.7537 8.545124864771e+02 -3.142407584624e+03 8.732606338627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795362 LenY= 1572762880 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. 0.7537 (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 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.00960 -0.00010 -0.00023 -0.00233 0.00201 0.00005 -0.00013 -0.02321 0.02227 0.26087 -0.00669 0.06606 -0.00205 -0.00044 0.00204 0.00211 0.00714 13.76488 -0.44099 -1.03719 -4.22301 8.46815 0.20606 -0.55304 -26.09480 99.52551 293.26667 -29.89918 -40.04234 -2.30924 -1.97132 9.10539 9.43904 31.91239 4.91165 -0.15735 -0.37010 -1.50688 3.02165 0.07353 -0.19734 -9.31127 35.51318 104.64484 -10.66877 -14.28810 -0.82399 -0.70341 3.24903 3.36808 11.38713 4.59147 -0.14710 -0.34597 -1.40865 2.82467 0.06873 -0.18448 -8.70429 33.19814 97.82323 -9.97329 -13.35669 -0.77028 -0.65756 3.03723 3.14853 10.64483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.011822 0.006434 0.005145 0.003761 0.005281 0.000782 0.002402 0.009923 0.004358 -0.497542 -0.059699 -0.350742 0.018830 0.010204 0.012606 0.008848 0.002680 -0.004682 -0.003376 -0.001785 -0.002212 -0.002838 -0.000644 -0.001940 0.000093 -0.001727 -0.325656 0.043913 -0.286966 -0.007652 -0.005287 -0.005725 -0.005060 0.004672 -0.007140 -0.003058 -0.003360 -0.001549 -0.002442 -0.000138 -0.000463 -0.010016 -0.002631 0.823198 0.015785 0.637709 -0.011178 -0.004917 -0.006881 -0.003787 -0.007352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.004872 0.003476 0.004979 0.001124 -0.002590 -0.000026 -0.000651 -0.014087 -0.009485 -0.016498 -0.018788 0.007042 -0.002799 0.003133 -0.004457 -0.004025 -0.012668 -0.000450 0.004300 -0.002986 0.002853 -0.002918 0.001459 0.000314 -0.003477 -0.005452 -0.024422 0.006480 0.082296 0.005754 0.000115 -0.005181 0.006552 0.005058 -0.000451 0.002009 -0.001349 -0.002333 0.000767 0.000245 0.000088 0.004370 0.005255 0.466321 -0.032665 0.303377 -0.001181 0.000436 0.001660 -0.001527 -0.004452 -0.0406 0.2484 0.9678 -0.2621 0.932 -0.2502 0.9642 0.2638 -0.0273 -0.0072 -0.0059 0.0132 -1.239 -1.015 2.255 -0.442 -0.362 0.804 -0.413 -0.339 0.752 1 B 11 -0.0857 -0.6478 0.757 -0.4564 0.7009 0.5481 0.8856 0.2985 0.3557 -0.0053 -0.0041 0.0093 -2.808 -2.171 4.98 -1.002 -0.775 1.777 -0.937 -0.724 1.661 2 H 1 -0.5106 0.6594 -0.5517 -0.0711 0.6071 0.7914 0.8569 0.4434 -0.2631 -0.0045 -0.0041 0.0086 -2.407 -2.202 4.609 -0.859 -0.786 1.645 -0.803 -0.735 1.537 3 H 1 -0.3036 0.6666 0.6808 0.2524 0.7452 -0.6172 0.9188 0.0155 0.3945 -0.0051 1.0E-4 0.005 -1.104 0.022 1.082 -0.394 0.008 0.386 -0.368 0.007 0.361 4 P 31 0.3604 0.8752 0.3227 0.1809 -0.405 0.8963 0.9151 -0.2646 -0.3043 -0.0036 -0.0034 0.007 -1.819 -1.696 3.515 -0.649 -0.605 1.254 -0.607 -0.566 1.173 5 F 19 -0.5499 -0.32 0.7715 -0.2283 0.9461 0.2297 0.8034 0.0498 0.5933 -0.0013 -6.0E-4 0.0019 -0.643 -0.291 0.933 -0.229 -0.104 0.333 -0.214 -0.097 0.311 6 F 19 0.15 0.9851 -0.0844 -0.0857 0.098 0.9915 0.985 -0.1415 0.0992 -0.002 -5.0E-4 0.0025 -1.028 -0.242 1.269 -0.367 -0.086 0.453 -0.343 -0.081 0.423 7 F 19 -0.2277 -0.5529 0.8015 0.5577 0.6007 0.5728 0.7982 -0.5775 -0.1716 -0.012 -0.0088 0.0209 -1.616 -1.183 2.8 -0.577 -0.422 0.999 -0.539 -0.395 0.934 8 C 13 0.479 0.8323 -0.2789 0.4882 0.0115 0.8727 0.7295 -0.5542 -0.4008 -0.0089 -0.0056 0.0146 -4.774 -2.994 7.768 -1.703 -1.068 2.772 -1.592 -0.999 2.591 9 H 1 0.8447 0.5096 -0.1637 -0.5349 0.7928 -0.2923 -0.0192 0.3344 0.9422 -0.5028 -0.4864 0.9892 -67.466 -65.275 132.741 -24.074 -23.292 47.365 -22.504 -21.773 44.278 10 C 13 0.9854 0.1699 -0.0106 -0.0822 0.5291 0.8446 -0.1491 0.8314 -0.5353 -0.063 -0.0053 0.0683 -33.618 -2.832 36.451 -11.996 -1.011 13.006 -11.214 -0.945 12.159 11 H 1 0.4845 0.8274 -0.2839 0.8716 -0.4842 0.0763 0.0743 0.2844 0.9558 -0.3869 -0.3474 0.7344 27.998 25.141 -53.14 9.991 8.971 -18.962 9.339 8.386 -17.725 12 O 17 -0.1669 0.1459 0.9751 0.13 0.9836 -0.1249 0.9774 -0.1059 0.1832 -0.0123 -0.0079 0.0202 -1.656 -1.056 2.712 -0.591 -0.377 0.968 -0.552 -0.352 0.905 13 C 13 -0.1758 0.924 -0.3396 -0.0765 0.3311 0.9405 0.9815 0.1913 0.0125 -0.006 -0.0048 0.0108 -3.224 -2.547 5.771 -1.151 -0.909 2.059 -1.076 -0.849 1.925 14 H 1 0.1651 -0.3117 0.9357 0.2834 0.9237 0.2577 0.9447 -0.2227 -0.2408 -0.0083 -0.0066 0.015 -4.454 -3.537 7.991 -1.589 -1.262 2.851 -1.486 -1.18 2.666 15 H 1 -0.4365 -0.2936 0.8504 0.0894 0.9264 0.3658 0.8952 -0.2357 0.3781 -0.0066 -0.0061 0.0127 -3.534 -3.229 6.763 -1.261 -1.152 2.413 -1.179 -1.077 2.256 16 H 1 PT3713.200S 2025-06-27T01:49:27.000 -77.44275 -24.88997 -24.88872 -24.88846 -19.27471 -10.34334 -10.32756 -10.28102 -6.88030 -6.83523 -5.03390 -5.03372 -5.02678 -1.40327 -1.34909 -1.34750 -1.14997 -0.85228 -0.81628 -0.77029 -0.69534 -0.68911 -0.68805 -0.66537 -0.61182 -0.61170 -0.59991 -0.57986 -0.57489 -0.57426 -0.55946 -0.55427 -0.54534 -0.50232 -0.46542 -0.42629 -0.42027 -0.40973 -0.40171 -0.39172 -0.23195 0.06182 0.07515 0.12388 0.15603 0.17756 0.19390 0.20490 0.21453 0.21525 0.22861 0.23231 0.25033 0.26108 0.27673 0.33415 0.35879 0.37161 0.40283 0.41955 0.43855 0.48411 0.52617 0.55085 0.55482 0.56400 0.57838 0.60041 0.60577 0.63577 0.65397 0.67423 0.71304 0.72413 0.72836 0.73396 0.74642 0.74757 0.76307 0.77298 0.78330 0.79309 0.81789 0.83221 0.85307 0.90904 0.91789 0.97288 1.00471 1.04763 1.10648 1.15140 1.18245 1.18947 1.20333 1.22066 1.23336 1.26341 1.27230 1.28837 1.30723 1.33205 1.37043 1.41881 1.43717 1.44330 1.46899 1.52191 1.53733 1.55724 1.60067 1.60741 1.63030 1.68238 1.73500 1.76157 1.77641 1.79410 1.79977 1.85195 1.86222 1.89354 1.90419 1.92632 1.96191 1.97554 1.97885 1.98929 2.00866 2.07875 2.10391 2.13134 2.16158 2.25918 2.26910 2.29050 2.39652 2.42529 2.46223 2.47515 2.53681 2.61874 2.67866 2.71511 2.73926 2.88465 2.89313 2.94832 2.96288 3.00125 3.02340 3.06825 3.07336 3.07535 3.07553 3.07730 3.08524 3.08898 3.09885 3.10507 3.17558 3.21842 3.28212 3.28998 3.30748 3.43992 3.47369 3.63728 3.66621 3.67024 -77.44275 -24.88997 -24.88869 -24.88846 -19.27077 -10.34345 -10.31633 -10.28165 -6.88031 -6.83508 -5.03390 -5.03372 -5.02679 -1.40326 -1.34909 -1.34748 -1.13887 -0.84119 -0.81496 -0.76824 -0.69212 -0.68803 -0.68783 -0.65257 -0.61181 -0.61167 -0.59737 -0.57615 -0.57478 -0.57087 -0.55945 -0.54018 -0.53831 -0.49378 -0.46127 -0.42062 -0.41065 -0.40637 -0.39845 -0.37427 0.05368 0.06244 0.07929 0.12594 0.15693 0.17731 0.19719 0.20723 0.21510 0.21769 0.23417 0.23525 0.25082 0.26192 0.27860 0.33878 0.36055 0.37597 0.40839 0.42891 0.43952 0.48538 0.53247 0.55228 0.55769 0.57110 0.58401 0.60162 0.60947 0.64136 0.67426 0.67800 0.72084 0.72646 0.73223 0.73589 0.74738 0.74984 0.76621 0.77469 0.78885 0.79601 0.82220 0.83393 0.85533 0.91053 0.92136 0.97701 1.00594 1.04929 1.11637 1.15274 1.18279 1.19110 1.20406 1.22088 1.23439 1.26418 1.27347 1.29227 1.30742 1.33860 1.37518 1.41918 1.43742 1.44460 1.47548 1.52374 1.53798 1.55934 1.60288 1.61116 1.64355 1.69354 1.73588 1.76330 1.77923 1.79687 1.80175 1.85317 1.86368 1.90606 1.91266 1.93609 1.96680 1.97636 1.97996 1.99766 2.01802 2.08666 2.11204 2.14323 2.17969 2.26806 2.28045 2.29327 2.39843 2.43438 2.46967 2.48046 2.54294 2.62337 2.68225 2.71702 2.74033 2.88908 2.89983 2.95185 2.97131 3.01170 3.02341 3.06903 3.07340 3.07542 3.07556 3.07736 3.08528 3.08957 3.09906 3.10991 3.18722 3.23074 3.28216 3.29002 3.30751 3.43995 3.48190 3.64401 3.66629 3.67048 2-A. 1.49389914e-01 3.41392876e-02 -2.02505649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3797 0.0868 -0.5147 0.6455 -51.5364 -61.9623 -60.7039 -2.7825 1.1351 -0.7444 6.5311 -3.8948 -2.6364 -2.7825 1.1351 -0.7444 -10.9561 -14.8154 -1.2746 14.1924 6.0522 -3.0812 14.5723 -2.7723 -2.4137 1.0036 -2164.5347 -226.2751 -170.2913 -31.4692 1.5704 0.2848 -3.1600 2.6552 -2.4086 -459.3744 -446.8710 -65.6181 -3.5970 -1.6167 4.5078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -859.4402401 0.753715 0. 0.75001 5.651E-9 4.638E-6 4.640475,-2.7630184,-1.8774567,2.3905226,1.0606019,0.1211939 C01 [X(C3H8B1F3O1P1)] 0.1214633 0.0838531 -0.206656 0.000008197 -0.000013902 -0.000005634 -0.000004657 0.000005153 -0.000003428 0.000001148 0.000007001 0.000001616 0.000001158 0.000001659 0.000001225 -0.000004794 -0.000004991 0.000001615 0.000001975 -0.000003724 -0.000001226 -0.000001891 0.000002503 0.000000154 0.000002073 -0.000001811 -0.000007067 0.000000945 -0.000002210 0.000003825 -0.000001496 0.000004626 0.000009918 0.000003225 -0.000002808 -0.000000570 0.000007863 0.000001470 -0.000006957 -0.000014143 0.000001914 0.000001866 -0.000000813 0.000002255 0.000003782 0.000000718 0.000002765 -0.000002459 0.000002016 -0.000002822 -0.000000021 -0.000001523 0.000002920 0.000003361 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.662,.6678,.0959;-4.8447,1.2522,1.1552;-4.9571,1.3793,-.8577;-2.8083,.8752,-.0087;-2.0478,.3872,-1.2964;-2.3095,2.3618,.057;-1.893,.2308,1.096;-5.1128,-.886,.0098;-4.677,-1.3911,-.8797;-6.5964,-.9728,-.0345;-7.181,-.2851,-.664;-7.1159,-2.2125,.1376;-8.5115,-2.3031,.0604;-8.7852,-3.3574,.1954;-8.9996,-1.7011,.8469;-8.8851,-1.962,-.9231;-4.7594,-1.463,.8823; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 45 C1[X(C3H8BF3OP)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.662,.6678,.0959;-4.8447,1.2522,1.1552;-4.9571,1.3794,-.8577;-2.8083,.8752,-.0087;-2.0478,.3872,-1.2964;-2.3095,2.3618,.057;-1.893,.2308,1.096;-5.1128,-.886,.0098;-4.677,-1.3911,-.8797;-6.5964,-.9728,-.0345;-7.181,-.2851,-.664;-7.1159,-2.2125,.1376;-8.5115,-2.3031,.0604;-8.7852,-3.3574,.1954;-8.9996,-1.7011,.8469;-8.8851,-1.962,-.9231;-4.7594,-1.463,.8823; 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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_p_OMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.2235 1.2259 1.8682 1.6202 1.5731 1.5694 1.5727 1.1119 1.4868 1.1041 1.1004 1.3552 1.4006 1.0976 1.1042 1.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 111.1198 98.2572 117.5501 97.5198 116.6378 112.3066 119.4131 114.7195 119.5127 100.0469 99.587 100.0053 111.6621 109.5837 111.7245 109.9231 105.6211 108.209 120.712 115.6047 116.1432 115.7318 107.6835 111.467 111.4448 109.0224 108.7441 108.4187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 10 10 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 16 -174.7945 -56.1084 62.6016 -62.0633 56.6228 175.3329 60.8232 179.5093 -61.7807 -165.4019 72.5611 -47.3583 58.8458 -63.1913 176.8894 -52.5025 -174.5395 65.5412 43.0132 -168.4495 -80.0583 68.4791 165.06 -46.4026 -178.3472 -28.3391 178.7853 -61.6781 59.6025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00174 0.00254 0.00364 0.00808 0.00835 0.01416 0.02198 0.03063 0.03275 0.03968 0.04960 0.05150 0.06692 0.08575 0.08591 0.08654 0.10202 0.10725 0.11983 0.12976 0.13604 0.14353 0.15015 0.17161 0.18653 0.18885 0.20684 0.22112 0.22410 0.23377 0.24354 0.27306 0.30591 0.32864 0.32948 0.33302 0.34099 0.34534 0.35125 0.38586 0.39186 0.42203 0.44125 0.48153 Angle between quadratic step and forces= 64.21 degrees. 1 2 0.00056557 0.00000024 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.31207 2.31656 3.53047 3.06168 2.97267 2.96568 2.97191 2.10116 2.80959 2.08637 2.07952 2.56099 2.64682 2.07417 2.08657 2.09003 1.93941 1.71491 2.05164 1.70204 2.03571 1.96012 2.08415 2.00223 2.08589 1.74615 1.73812 1.74542 1.94887 1.91260 1.94996 1.91852 1.84344 1.88860 2.10682 2.01768 2.02708 2.01990 1.87943 1.94547 1.94508 1.90280 1.89794 1.89226 -3.05074 -0.97928 1.09260 -1.08321 0.98826 3.06014 1.06156 3.13303 -1.07828 -2.88681 1.26643 -0.82656 1.02705 -1.10290 3.08730 -0.91634 -3.04629 1.14391 0.75072 -2.94000 -1.39728 1.19519 2.88084 -0.80988 -3.11275 -0.49461 3.12039 -1.07649 1.04026 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00013 0.00026 0.00003 -0.00015 0.00006 -0.00006 -0.00022 0.00010 0.00011 0.00003 0.00001 -0.00002 0.00006 -0.00001 -0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00008 -0.00014 0.00001 -0.00020 -0.00026 -0.00011 -0.00024 -0.00029 -0.00015 0.00009 0.00003 0.00010 0.00021 0.00015 0.00021 0.00040 0.00034 0.00040 0.00005 -0.00002 -0.00003 -0.00010 -0.00004 -0.00011 0.00022 0.00015 0.00107 0.00106 0.00108 -0.00001 0.00003 -0.00006 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00013 0.00026 0.00003 -0.00015 0.00006 -0.00006 -0.00022 0.00010 0.00011 0.00003 0.00001 -0.00002 0.00006 -0.00001 -0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00008 -0.00014 0.00001 -0.00020 -0.00026 -0.00011 -0.00024 -0.00029 -0.00015 0.00009 0.00003 0.00010 0.00021 0.00015 0.00021 0.00040 0.00034 0.00040 0.00005 -0.00002 -0.00003 -0.00010 -0.00004 -0.00011 0.00022 0.00015 0.00107 0.00106 0.00108 2.31206 2.31659 3.53042 3.06168 2.97266 2.96567 2.97191 2.10115 2.80959 2.08638 2.07951 2.56099 2.64685 2.07417 2.08656 2.09002 1.93927 1.71517 2.05166 1.70189 2.03578 1.96006 2.08393 2.00233 2.08600 1.74618 1.73814 1.74540 1.94894 1.91258 1.94989 1.91854 1.84344 1.88860 2.10679 2.01768 2.02708 2.01989 1.87942 1.94546 1.94506 1.90280 1.89795 1.89229 -3.05082 -0.97941 1.09261 -1.08341 0.98800 3.06003 1.06133 3.13274 -1.07842 -2.88671 1.26646 -0.82646 1.02726 -1.10275 3.08751 -0.91594 -3.04595 1.14431 0.75078 -2.94001 -1.39731 1.19508 2.88080 -0.80999 -3.11252 -0.49447 3.12146 -1.07543 1.04134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001947 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.166239e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 179 A 170 A 170 293 179 41 40 555.2022538860 17 17 17 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 -0.0080297335 0.000000 1.223497 0.000000 1.225869 2.020037 0.000000 1.868246 2.375678 2.364855 0.000000 2.975143 3.818527 3.105013 1.573069 0.000000 2.899213 2.977341 2.968486 1.569371 2.408077 0.000000 2.976303 3.123941 3.811133 1.572669 2.402473 2.407036 0.000000 1.620173 2.440412 2.430775 2.900533 3.566751 4.290550 3.576859 0.000000 2.278418 3.340041 2.784685 3.063807 3.201398 4.535034 3.779457 1.111883 0.000000 2.539732 3.071506 2.982821 4.214905 4.912405 5.431845 4.984776 1.486769 2.138549 0.000000 2.798366 3.336332 2.784521 4.571280 5.215559 5.590851 5.597003 2.256685 2.745892 1.100437 0.000000 3.784171 4.265972 4.307287 5.302046 5.873788 6.635728 5.845284 2.405952 2.767311 1.355217 2.088488 0.000000 4.862747 5.223439 5.199721 6.529438 7.131535 7.760566 7.162228 3.682665 4.052047 2.333796 2.523367 1.400636 0.000000 5.763080 6.139833 6.180623 7.326696 7.851140 8.640789 7.822302 4.430439 4.679665 3.245060 3.570876 2.024965 1.097605 0.000000 4.999065 5.106911 5.360660 6.760357 7.568554 7.866961 7.368716 4.058626 4.665002 2.661378 2.755951 2.076756 1.104165 1.792750 0.000000 5.078276 5.565556 5.157323 6.768596 7.239291 7.930611 7.600940 4.032175 4.246883 2.646989 2.404812 2.077913 1.105996 1.791130 1.792793 0.000000 2.273350 2.730190 3.338479 3.172986 3.939874 4.616464 3.336249 1.104062 1.765320 2.110760 3.105261 2.582597 3.931894 4.501989 4.247069 4.531004 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.1087,.7901,.1799;.2278,1.2729,1.2978;.216,1.6505,-.6866;1.8224,.0641,.0172;2.2554,-.597,-1.343;2.9919,1.0935,.2058;2.2851,-1.0608,1.0141;-1.0522,-.319,-.0375;-.9141,-.8764,-.9896;-2.383,.3439,-.0269;-2.5425,1.2926,-.5612;-3.4508,-.4874,.0458;-4.7067,.1322,.0196;-5.4686,-.6567,.0629;-4.8409,.8099,.8809;-4.8508,.7149,-.9094;-1.0413,-1.0836,.7589; 3.7494698 0.4401155 0.4350492 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= 178 178 178 178 178 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -859.440240132092 -859.440240132 1 0.7537 8.545124857384e+02 -3.142407583391e+03 8.732606333676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795362 LenY= 1572762880 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. 0.7537 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5102 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437109730. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.94D-14 1.85D-09 XBig12= 6.18D+01 1.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.94D-14 1.85D-09 XBig12= 3.94D+00 3.59D-01. 51 vectors produced by pass 2 Test12= 1.94D-14 1.85D-09 XBig12= 9.02D-02 7.36D-02. 51 vectors produced by pass 3 Test12= 1.94D-14 1.85D-09 XBig12= 1.70D-03 7.77D-03. 51 vectors produced by pass 4 Test12= 1.94D-14 1.85D-09 XBig12= 2.19D-05 7.87D-04. 51 vectors produced by pass 5 Test12= 1.94D-14 1.85D-09 XBig12= 1.64D-07 4.24D-05. 51 vectors produced by pass 6 Test12= 1.94D-14 1.85D-09 XBig12= 1.44D-09 4.00D-06. 23 vectors produced by pass 7 Test12= 1.94D-14 1.85D-09 XBig12= 1.12D-11 3.02D-07. 5 vectors produced by pass 8 Test12= 1.94D-14 1.85D-09 XBig12= 1.13D-13 4.09D-08. 3 vectors produced by pass 9 Test12= 1.94D-14 1.85D-09 XBig12= 1.06D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 388 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.38 Bohr**3. 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0.452409 1.041710 5 0.230214e+01 0.362132 0.833839 6 0.191732e+01 0.282695 0.650929 7 0.166727e+01 0.222006 0.511189 8 0.162333e+01 0.210407 0.484481 9 0.146415e+01 0.165585 0.381274 10 0.124668e+01 0.095756 0.220487 11 0.122482e+01 0.088074 0.202798 12 0.119495e+01 0.077349 0.178104 13 0.112506e+01 0.051174 0.117833 14 0.110201e+01 0.042187 0.097139 15 0.107232e+01 0.030325 0.069827 16 0.106132e+01 0.025847 0.059514 17 0.105556e+01 0.023481 0.054068 0.200000e+01 0.301030 0.693147 0.788308e+08 7.896696 18.182815 0.102431e+07 6.010431 13.839528 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3797 0.0868 -0.5147 0.6455 -51.5364 -61.9623 -60.7039 -2.7826 1.1351 -0.7444 6.5311 -3.8948 -2.6364 -2.7826 1.1351 -0.7444 -10.9561 -14.8154 -1.2746 14.1924 6.0523 -3.0812 14.5723 -2.7723 -2.4137 1.0036 -2164.5346 -226.2751 -170.2913 -31.4692 1.5704 0.2848 -3.1600 2.6552 -2.4086 -459.3744 -446.8710 -65.6181 -3.5970 -1.6167 4.5078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -859.4402401 0.753715 0. 0.75001 1.188E-9 4.64E-6 0.1177416 0.1294187 -859.3108215 -859.3098773 -859.362754 4.640476,-2.7630187,-1.8774573,2.390523,1.0606024,0.1211943 C01 [X(C3H8B1F3O1P1)] 0.1214634 0.0838532 -0.2066563 0.2054428 0.1417622 0.0055929 0.173165 0.161826 -0.0018885 -0.0244797 -0.03074 0.0813982 -0.1708339 -0.0150461 0.0610495 -0.050734 -0.1217396 -0.0747494 -0.0034721 -0.1174574 -0.1934208 -0.1912311 0.0155709 -0.0670563 -0.0351399 -0.1413311 0.0846827 -0.0070016 0.1255163 -0.168902 2.8958254 0.2158354 -0.0271449 0.1416663 2.0191143 -0.0066862 -0.0176651 -0.0019955 2.0239454 -0.854176 0.0614958 0.3906453 0.0792505 -0.3513051 -0.1372746 0.3924427 -0.1276252 -0.7402344 -0.722583 -0.4296314 -0.0074423 -0.3986638 -0.9594109 -0.0219887 -0.0049269 -0.0180352 -0.3102 -0.9432014 0.1334839 -0.3586836 0.1499293 -0.3898818 0.1634797 -0.3519869 0.1542734 -0.6096185 -0.2477508 -0.2566541 -0.0647052 0.048037 -0.0822696 0.0283582 0.0231738 0.0820113 0.0843414 -0.0965967 0.0068945 0.0616153 0.0654145 -0.0080327 -0.0869676 0.0855813 -0.0952626 -0.0738285 0.6357246 0.4045721 0.1265809 0.4871308 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-0.000001899 0.000002504 0.000000152 0.000002082 -0.000001813 -0.000007083 0.000000941 -0.000002204 0.000003829 -0.000001506 0.000004647 0.000009912 0.000003227 -0.000002810 -0.000000577 0.000007867 0.000001451 -0.000006947 -0.000014159 0.000001914 0.000001861 -0.000000812 0.000002254 0.000003783 0.000000719 0.000002766 -0.000002456 0.000002017 -0.000002821 -0.000000020 -0.000001516 0.000002909 0.000003376 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.662,.6678,.0959;-4.8447,1.2522,1.1552;-4.9571,1.3793,-.8577;-2.8083,.8752,-.0087;-2.0478,.3872,-1.2964;-2.3095,2.3618,.057;-1.893,.2308,1.096;-5.1128,-.886,.0098;-4.677,-1.3911,-.8797;-6.5964,-.9728,-.0345;-7.181,-.2851,-.664;-7.1159,-2.2125,.1376;-8.5115,-2.3031,.0604;-8.7852,-3.3574,.1954;-8.9996,-1.7011,.8469;-8.8851,-1.962,-.9231;-4.7594,-1.463,.8823; Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 C1[X(C3H8BF3OP)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-4.662,.6678,.0959;-4.8447,1.2522,1.1552;-4.9571,1.3794,-.8577;-2.8083,.8752,-.0087;-2.0478,.3872,-1.2964;-2.3095,2.3618,.057;-1.893,.2308,1.096;-5.1128,-.886,.0098;-4.677,-1.3911,-.8797;-6.5964,-.9728,-.0345;-7.181,-.2851,-.664;-7.1159,-2.2125,.1376;-8.5115,-2.3031,.0604;-8.7852,-3.3574,.1954;-8.9996,-1.7011,.8469;-8.8851,-1.962,-.9231;-4.7594,-1.463,.8823; chk=PF3_BH2_p_OMe.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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_p_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 456 A 402 A 402 613 456 41 40 555.2022538860 17 17 17 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 -0.0080297335 0.000000 1.223497 0.000000 1.225869 2.020037 0.000000 1.868246 2.375678 2.364855 0.000000 2.975143 3.818527 3.105013 1.573069 0.000000 2.899213 2.977341 2.968486 1.569371 2.408077 0.000000 2.976303 3.123941 3.811133 1.572669 2.402473 2.407036 0.000000 1.620173 2.440412 2.430775 2.900533 3.566751 4.290550 3.576859 0.000000 2.278418 3.340041 2.784685 3.063807 3.201398 4.535034 3.779457 1.111883 0.000000 2.539732 3.071506 2.982821 4.214905 4.912405 5.431845 4.984776 1.486769 2.138549 0.000000 2.798366 3.336332 2.784521 4.571280 5.215559 5.590851 5.597003 2.256685 2.745892 1.100437 0.000000 3.784171 4.265972 4.307287 5.302046 5.873788 6.635728 5.845284 2.405952 2.767311 1.355217 2.088488 0.000000 4.862747 5.223439 5.199721 6.529438 7.131535 7.760566 7.162228 3.682665 4.052047 2.333796 2.523367 1.400636 0.000000 5.763080 6.139833 6.180623 7.326696 7.851140 8.640789 7.822302 4.430439 4.679665 3.245060 3.570876 2.024965 1.097605 0.000000 4.999065 5.106911 5.360660 6.760357 7.568554 7.866961 7.368716 4.058626 4.665002 2.661378 2.755951 2.076756 1.104165 1.792750 0.000000 5.078276 5.565556 5.157323 6.768596 7.239291 7.930611 7.600940 4.032175 4.246883 2.646989 2.404812 2.077913 1.105996 1.791130 1.792793 0.000000 2.273350 2.730190 3.338479 3.172986 3.939874 4.616464 3.336249 1.104062 1.765320 2.110760 3.105261 2.582597 3.931894 4.501989 4.247069 4.531004 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:13,8,10,1,5,6,7,12,4/E:(5,6,7)/CRV:3.3,4.4,9.4/rA:17nB4HHP4FFFCHC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.1087,.7901,.1799;.2278,1.2729,1.2978;.216,1.6505,-.6866;1.8224,.0641,.0172;2.2554,-.597,-1.343;2.9919,1.0935,.2058;2.2851,-1.0608,1.0141;-1.0522,-.319,-.0375;-.9141,-.8764,-.9896;-2.383,.3439,-.0269;-2.5425,1.2926,-.5612;-3.4508,-.4874,.0458;-4.7067,.1322,.0196;-5.4686,-.6567,.0629;-4.8409,.8099,.8809;-4.8508,.7149,-.9094;-1.0413,-1.0836,.7589; 3.7494698 0.4401155 0.4350492 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= 451 451 451 451 451 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -859.886304385287 -859.964696225331 -0.078391840043 -860.206548428697 -0.241852203367 -860.207774672456 -0.001226243759 -860.207789956778 -0.000015284322 -860.207799489244 -0.000009532466 -860.207799952177 -0.000000462933 -860.207800050366 -0.000000098188 -860.207800069057 -0.000000018691 -860.207800072652 -0.000000003595 -860.207800073125 -0.000000000472 -860.207800073176 -0.000000000052 -860.207800073185 -0.000000000009 -860.207800073 13 0.7542 8.571835683085e+02 -3.146630445589e+03 8.740448530551e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572438284 LenY= 1572229892 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. 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.00738 -0.00015 -0.00027 -0.00239 0.00188 0.00003 -0.00008 -0.01446 0.02390 0.13706 -0.00633 0.02937 -0.00081 -0.00044 0.00186 0.00190 0.00748 10.57878 -0.69071 -1.19531 -4.32978 7.90444 0.11315 -0.35199 -16.25883 106.81687 154.07771 -28.29852 -17.80673 -0.91083 -1.98847 8.31559 8.49741 33.41455 3.77477 -0.24646 -0.42652 -1.54497 2.82050 0.04038 -0.12560 -5.80155 38.11491 54.97876 -10.09761 -6.35388 -0.32501 -0.70953 2.96721 3.03209 11.92314 3.52870 -0.23040 -0.39871 -1.44426 2.63664 0.03774 -0.11741 -5.42336 35.63027 51.39479 -9.43937 -5.93968 -0.30382 -0.66328 2.77378 2.83443 11.14590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.011904 0.006417 0.005271 0.003862 0.006535 0.000633 0.002584 0.009172 0.004988 -0.515838 -0.061020 -0.362456 0.018218 0.010058 0.012596 0.008930 0.002675 -0.004774 -0.003331 -0.001856 -0.002690 -0.003513 -0.000568 -0.002170 0.000766 -0.001551 -0.339500 0.044172 -0.296880 -0.007306 -0.005192 -0.005596 -0.005037 0.005028 -0.007130 -0.003086 -0.003414 -0.001172 -0.003022 -0.000065 -0.000414 -0.009938 -0.003437 0.855338 0.016848 0.659336 -0.010912 -0.004866 -0.007000 -0.003893 -0.007702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.004794 0.003374 0.004982 0.001311 -0.002795 -0.000041 -0.000683 -0.015039 -0.008877 -0.017745 -0.019562 0.008766 -0.002582 0.003069 -0.004123 -0.003838 -0.011963 -0.000308 0.004282 -0.002930 0.003743 -0.003321 0.001499 0.000153 -0.004224 -0.005283 -0.027733 0.005043 0.089723 0.005890 0.000050 -0.005139 0.006478 0.005390 -0.000521 0.002008 -0.001317 -0.003037 0.000830 0.000244 0.000137 0.004829 0.005005 0.484324 -0.028098 0.314635 -0.001167 0.000444 0.001434 -0.001439 -0.004712 -0.0647 0.3198 0.9453 -0.251 0.9116 -0.3256 0.9658 0.2583 -0.0213 -0.0073 -0.0059 0.0132 -1.247 -1.012 2.259 -0.445 -0.361 0.806 -0.416 -0.337 0.754 1 B 11 -0.1054 -0.6208 0.7769 -0.4496 0.7266 0.5196 0.887 0.2945 0.3557 -0.0053 -0.004 0.0093 -2.813 -2.125 4.938 -1.004 -0.758 1.762 -0.938 -0.709 1.647 2 H 1 -0.5058 0.6886 -0.5195 -0.0516 0.5771 0.8151 0.8611 0.4391 -0.2564 -0.0045 -0.0042 0.0087 -2.413 -2.22 4.633 -0.861 -0.792 1.653 -0.805 -0.741 1.545 3 H 1 -0.3305 0.6815 0.6529 0.3522 0.7309 -0.5846 0.8756 -0.0367 0.4816 -0.0062 4.0E-4 0.0059 -1.348 0.08 1.268 -0.481 0.029 0.452 -0.45 0.027 0.423 4 P 31 0.2914 0.9447 0.1507 0.2374 -0.224 0.9452 0.9267 -0.2397 -0.2895 -0.0042 -0.0041 0.0083 -2.131 -2.036 4.166 -0.76 -0.726 1.487 -0.711 -0.679 1.39 5 F 19 -0.5888 -0.2789 0.7586 -0.2121 0.959 0.1879 0.7799 0.0503 0.6238 -0.0013 -5.0E-4 0.0018 -0.662 -0.257 0.918 -0.236 -0.092 0.328 -0.221 -0.086 0.306 6 F 19 0.1411 0.9864 -0.0841 -0.0305 0.0893 0.9955 0.9895 -0.1379 0.0426 -0.0023 -4.0E-4 0.0027 -1.145 -0.204 1.349 -0.408 -0.073 0.481 -0.382 -0.068 0.45 7 F 19 -0.2646 -0.5904 0.7625 0.5716 0.5409 0.6171 0.7767 -0.5991 -0.1943 -0.0122 -0.0096 0.0218 -1.639 -1.291 2.929 -0.585 -0.461 1.045 -0.547 -0.431 0.977 8 C 13 0.3723 0.8177 -0.439 0.5496 0.1868 0.8142 0.7478 -0.5444 -0.3799 -0.0083 -0.0059 0.0141 -4.417 -3.124 7.541 -1.576 -1.115 2.691 -1.473 -1.042 2.516 9 H 1 0.8176 0.5482 -0.1763 -0.5755 0.7667 -0.2845 -0.0208 0.3341 0.9423 -0.5218 -0.5059 1.0277 -70.015 -67.888 137.902 -24.983 -24.224 49.207 -23.354 -22.645 45.999 10 C 13 0.9842 0.1771 2.0E-4 -0.0909 0.5041 0.8589 -0.1521 0.8453 -0.5122 -0.0645 -2.0E-4 0.0647 -34.435 -0.094 34.53 -12.287 -0.034 12.321 -11.486 -0.031 11.518 11 H 1 0.4826 0.8276 -0.2865 0.8723 -0.4836 0.0725 0.0786 0.2849 0.9553 -0.4007 -0.3599 0.7605 28.994 26.039 -55.033 10.346 9.291 -19.637 9.671 8.686 -18.357 12 O 17 -0.177 0.1404 0.9741 0.1261 0.9848 -0.119 0.9761 -0.1018 0.192 -0.0122 -0.0075 0.0196 -1.63 -1.006 2.636 -0.582 -0.359 0.941 -0.544 -0.336 0.879 13 C 13 -0.1741 0.9144 -0.3654 -0.0775 0.3572 0.9308 0.9817 0.1904 0.0086 -0.006 -0.0047 0.0107 -3.177 -2.508 5.684 -1.134 -0.895 2.028 -1.06 -0.837 1.896 14 H 1 0.1942 -0.2081 0.9586 0.2494 0.9556 0.157 0.9487 -0.2086 -0.2375 -0.0084 -0.0064 0.0148 -4.457 -3.434 7.891 -1.59 -1.225 2.816 -1.487 -1.145 2.632 15 H 1 -0.4203 -0.2166 0.8811 0.1186 0.9496 0.2901 0.8996 -0.2264 0.3734 -0.0066 -0.006 0.0126 -3.537 -3.178 6.715 -1.262 -1.134 2.396 -1.18 -1.06 2.24 16 H 1 PT829.500S 2025-06-27T01:51:31.000 -77.42720 -24.88467 -24.88374 -24.88366 -19.27422 -10.32959 -10.32023 -10.26997 -6.85350 -6.82430 -5.00248 -5.00234 -4.99598 -1.41759 -1.36865 -1.36748 -1.16555 -0.86056 -0.81944 -0.77807 -0.69772 -0.69105 -0.68982 -0.67037 -0.61592 -0.61576 -0.60368 -0.58260 -0.57883 -0.57765 -0.56289 -0.55687 -0.54823 -0.50448 -0.46674 -0.42829 -0.42156 -0.41325 -0.40448 -0.39492 -0.23630 0.05384 0.06692 0.09858 0.12811 0.13820 0.15184 0.15788 0.16564 0.17727 0.19358 0.19747 0.20257 0.22447 0.22940 0.23672 0.25128 0.27110 0.28756 0.29319 0.29679 0.30892 0.33066 0.33583 0.34461 0.36376 0.37377 0.38121 0.39994 0.41665 0.42905 0.43908 0.45974 0.46384 0.46763 0.48030 0.49520 0.49589 0.51288 0.52314 0.52868 0.52937 0.54325 0.55337 0.57546 0.58019 0.59302 0.60474 0.62050 0.62640 0.64848 0.65636 0.66981 0.68377 0.69680 0.70406 0.71596 0.72658 0.73287 0.74044 0.75122 0.76241 0.80054 0.80585 0.82724 0.83578 0.85072 0.86119 0.87557 0.88114 0.89902 0.90551 0.93246 0.95348 0.97528 0.98925 1.00063 1.02111 1.02512 1.03275 1.04885 1.06323 1.08319 1.09195 1.10108 1.12011 1.13815 1.14304 1.16094 1.18743 1.19648 1.21006 1.22185 1.24663 1.25376 1.26197 1.28039 1.31446 1.33171 1.34371 1.34870 1.35676 1.37563 1.39814 1.40185 1.41533 1.42728 1.44553 1.46409 1.48303 1.50115 1.50751 1.52353 1.53198 1.53292 1.55914 1.56546 1.58094 1.58680 1.60399 1.64461 1.65942 1.68296 1.69231 1.72334 1.73662 1.74899 1.80662 1.81758 1.86299 1.91384 1.93107 1.95274 1.97561 1.98244 1.99747 2.01394 2.01519 2.02877 2.03946 2.08168 2.09399 2.10530 2.11796 2.17605 2.19653 2.20956 2.22374 2.24456 2.25016 2.27151 2.29469 2.30637 2.32083 2.38153 2.39677 2.44786 2.47474 2.49707 2.52015 2.55306 2.56021 2.57786 2.58300 2.59835 2.62115 2.63477 2.63954 2.64504 2.66947 2.71258 2.72085 2.73367 2.74403 2.76293 2.77463 2.79057 2.81711 2.82891 2.85070 2.87323 2.88698 2.90554 2.91721 2.96191 2.97573 2.99571 3.02785 3.06011 3.09098 3.12287 3.13257 3.16183 3.18422 3.20722 3.23109 3.25323 3.25967 3.28677 3.30901 3.31533 3.33084 3.34006 3.36946 3.38096 3.38704 3.39419 3.41901 3.44062 3.47041 3.47821 3.50766 3.51190 3.52741 3.54787 3.56646 3.56976 3.60283 3.62361 3.65335 3.68190 3.69134 3.70764 3.72159 3.74083 3.75269 3.79763 3.80938 3.84169 3.84627 3.87081 3.87589 3.88086 3.90462 3.91892 3.95534 3.98346 4.01294 4.03185 4.04187 4.04908 4.06419 4.09785 4.12239 4.13056 4.14043 4.14100 4.16286 4.16666 4.18931 4.20353 4.24690 4.25299 4.26699 4.30215 4.31511 4.33458 4.35954 4.37831 4.40334 4.43642 4.49162 4.52789 4.55153 4.56968 4.61286 4.65722 4.66495 4.71443 4.72222 4.75169 4.78726 4.82164 4.84043 4.84765 4.92691 4.95384 4.96409 5.00462 5.03960 5.04925 5.13419 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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)|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) GINC-NODO02 BPR 2025-06-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-860.2078001 S2=0.754185 S2-1=0. S2A=0.750013 RMSD=9.144e-09 Dipole=0.1559585,0.0707264,-0.2053708 Quadrupole=4.3033159,-2.5835789,-1.719737,2.334214,1.0712316,0.0570634 PG=C01 [X(C3H8B1F3O1P1)] 0 -4.6620052317 0.6678253676 0.0958961671 0 -4.8446842534 1.2522181097 1.1551684694 0 -4.957121145 1.3793498695 -0.8577259977 0 -2.8082569706 0.875221499 -0.0087411528 0 -2.0477632667 0.3872244962 -1.2963962466 0 -2.3094549669 2.3617629979 0.0569521145 0 -1.8930250091 0.2308417538 1.0959825274 0 -5.1127906 -0.8859916519 0.0098359875 0 -4.6769764687 -1.3911213949 -0.8796552482 0 -6.5963637435 -0.9727519142 -0.0344861327 0 -7.1810002423 -0.2850994602 -0.6640061004 0 -7.1159325808 -2.212530408 0.1375903814 0 -8.5115055135 -2.3030999884 0.0604327976 0 -8.7851581974 -3.3574454495 0.19536769 0 -8.9996079033 -1.7011060501 0.8469063612 0 -8.8850874819 -1.9620254582 -0.923097739 0 -4.7593687652 -1.4629598881 0.8822770112