Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 85 85 329 (5D, 7F) def2SVP 81 81 C1[X(C6H9BF9O3P)] C1[X(C6H9BF9O3P)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput IOP(1/8=4) 332.83278979999983 0 1 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:-.1423,-1.1704,1.9131;.6813,-.8639,2.7006;.0054,-2.3009,1.6091;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1524,-.2801;-.7915,-.6562,-.8735;2.2675,-.9308,-.6783;3.2609,-.523,-.9029;2.3584,-1.6779,.1279;-.206,2.4328,-.2943;.8579,2.7074,-.3187;-.5188,2.1136,-1.3004;-2.1369,-1.0931,-.7742;-2.2224,-1.9758,-.1224;-2.785,-.2939,-.381;-2.5964,-1.4616,-2.1971;1.6979,-1.6112,-1.9369;-1.047,3.6473,.1408;-3.8806,-1.8763,-2.162;-1.8166,-2.4524,-2.6793;-2.4948,-.379,-2.9972;.8235,-2.5728,-1.572;1.0652,-.6927,-2.6976;2.7057,-2.1644,-2.6446;-2.3556,3.3161,.129;-.8342,4.6711,-.7131;-.6882,4.0195,1.3879;-1.213,-1.0275,2.388; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_H.log chk=3fos_H.chk Mem=12000MB NProc=8 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput IOP(1/8=4) 1/8=4,18=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 1/8=4,18=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 1/8=4,18=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 11 1 1 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 1 11.0093053 1.0078250 1.0078250 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 1.0078250 3 1 1 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 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 (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 1 1 1 1 4 4 4 5 6 7 8 8 8 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 2 3 4 29 5 6 7 11 8 14 9 10 18 12 13 19 15 16 17 20 21 22 23 24 25 26 27 28 1.18 1.18 1.8302 1.18 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.0971 1.1028 1.54 1.0991 1.1009 1.54 1.1005 1.1016 1.54 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 12 12 13 7 7 7 15 15 16 14 14 14 20 20 21 8 8 8 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 29 4 29 29 5 6 7 6 7 7 11 8 14 9 10 18 10 18 18 12 13 19 13 19 19 15 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1203 107.2998 111.128 110.7209 109.0846 109.3792 109.1846 110.6399 111.1017 106.852 109.0973 109.7421 109.375 111.2447 111.0794 106.9832 108.9566 109.3944 109.136 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 29 29 29 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 6 6 6 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 11 11 11 8 8 8 14 14 14 12 13 19 9 10 18 15 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 21 22 20 21 22 20 21 22 -70.7506 47.3938 165.2185 169.2494 -72.6062 45.2185 49.2494 167.3938 -74.7815 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 -73.2301 48.109 167.3473 -166.8715 -47.6955 73.8275 -63.5632 57.9966 177.0132 -88.4477 31.5523 151.5523 153.512 -86.488 33.512 34.2129 154.2129 -85.7871 -61.8816 178.1185 58.1184 178.1172 58.1172 -61.8828 58.4687 -61.5313 178.4687 -179.5208 60.4791 -59.5208 59.8695 -60.1305 179.8695 -59.2539 -179.2539 60.7461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 349 A 329 A 575 349 2128.6944465274 29 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 27 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00269 0.00299 0.00367 0.00495 0.00828 0.01407 0.01962 0.02289 0.02888 0.04538 0.05304 0.05650 0.05818 0.06021 0.06055 0.06187 0.06687 0.07246 0.07740 0.08337 0.08522 0.08653 0.08841 0.08954 0.09905 0.10938 0.11106 0.11512 0.12627 0.12906 0.13781 0.14035 0.14104 0.15992 0.17032 0.19277 0.20347 0.21200 0.23081 0.23332 0.23902 0.24336 0.24844 0.24960 0.25074 0.25310 0.25483 0.26023 0.26108 0.26210 0.26685 0.26792 0.27529 0.28589 0.29923 0.30489 0.31509 0.32348 0.33397 0.33565 0.33684 0.33794 0.33961 0.34165 0.34774 0.42617 0.43832 0.45042 0.48242 0.50239 0.51914 0.54062 0.54755 0.54901 0.55103 0.55186 0.55300 0.55341 0.57733 0.64489 -1.02600173e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.30128 2.30601 3.53553 2.30532 3.03781 3.05030 3.06070 2.66630 2.66301 2.66493 2.07393 2.08038 2.87235 2.07708 2.07835 2.86648 2.07861 2.07999 2.86592 2.51746 2.51006 2.52610 2.51872 2.51192 2.52072 2.52591 2.51771 2.51022 2.00777 1.84841 1.99946 1.79460 1.98105 1.80007 1.99746 2.07545 2.03839 1.77674 1.80631 1.72486 2.15760 2.15540 2.11559 1.87946 1.95534 1.93749 1.90719 1.89089 1.89233 1.92272 1.95544 1.88854 1.91245 1.89829 1.88506 1.93541 1.95687 1.87730 1.90914 1.90038 1.88301 1.90876 1.95214 1.94180 1.89178 1.88695 1.88055 1.94335 1.95075 1.90299 1.88446 1.88934 1.89128 1.94132 1.90817 1.95354 1.88725 1.88058 1.89111 -1.05147 1.05185 3.11795 3.11855 -1.06132 1.00478 1.05489 -3.12498 -1.05888 -2.99328 1.02780 -0.75595 0.37578 2.58803 -1.84715 0.92231 -1.28940 -3.11296 -1.81196 0.32182 2.39806 -2.59879 -0.50117 1.61721 -1.52227 0.61735 2.68473 -1.10422 1.00500 3.09548 3.11870 -1.05526 1.03522 1.05072 -3.12325 -1.03277 -1.02562 -3.10858 1.07914 -3.11423 1.08600 -1.00946 1.09466 -0.98830 -3.08376 -3.09413 1.09325 -1.01086 1.09056 -1.00525 -3.10935 -0.97978 -3.07559 1.10349 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 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 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 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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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00005 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00000 0.00001 0.00006 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00000 -0.00005 -0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00017 -0.00013 -0.00019 -0.00016 -0.00012 -0.00018 -0.00014 -0.00010 -0.00015 0.00013 0.00012 0.00013 -0.00022 -0.00015 -0.00017 -0.00005 -0.00010 -0.00010 -0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 -0.00008 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00004 -0.00006 -0.00007 -0.00008 -0.00010 -0.00012 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00005 -0.00000 0.00001 0.00000 -0.00000 -0.00000 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0.00002 0.00004 0.00002 0.00001 0.00002 2.30127 2.30601 3.53553 2.30531 3.03782 3.05031 3.06074 2.66634 2.66300 2.66495 2.07393 2.08038 2.87235 2.07707 2.07833 2.86648 2.07861 2.07999 2.86592 2.51746 2.51006 2.52610 2.51872 2.51193 2.52071 2.52590 2.51772 2.51023 2.00777 1.84843 1.99948 1.79454 1.98104 1.80009 1.99752 2.07542 2.03837 1.77674 1.80629 1.72485 2.15756 2.15540 2.11554 1.87946 1.95533 1.93752 1.90718 1.89085 1.89237 1.92271 1.95544 1.88854 1.91249 1.89828 1.88506 1.93541 1.95686 1.87729 1.90914 1.90040 1.88300 1.90879 1.95215 1.94180 1.89177 1.88694 1.88054 1.94337 1.95072 1.90299 1.88447 1.88934 1.89128 1.94132 1.90818 1.95353 1.88726 1.88056 1.89112 -1.05163 1.05172 3.11777 3.11841 -1.06143 1.00462 1.05477 -3.12506 -1.05902 -2.99316 1.02791 -0.75582 0.37558 2.58790 -1.84729 0.92224 -1.28953 -3.11308 -1.81208 0.32173 2.39797 -2.59880 -0.50119 1.61724 -1.52227 0.61736 2.68471 -1.10430 1.00493 3.09540 3.11864 -1.05532 1.03515 1.05067 -3.12329 -1.03282 -1.02571 -3.10868 1.07902 -3.11428 1.08593 -1.00955 1.09457 -0.98841 -3.08389 -3.09409 1.09328 -1.01081 1.09059 -1.00523 -3.10932 -0.97977 -3.07558 1.10351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000572 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.987024e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 4 4 5 6 7 8 8 8 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 2 3 4 29 5 6 7 11 8 14 9 10 18 12 13 19 15 16 17 20 21 22 23 24 25 26 27 28 1.2178 1.2203 1.8709 1.2199 1.6075 1.6141 1.6197 1.4109 1.4092 1.4102 1.0975 1.1009 1.52 1.0991 1.0998 1.5169 1.1 1.1007 1.5166 1.3322 1.3283 1.3368 1.3328 1.3292 1.3339 1.3367 1.3323 1.3284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 12 12 13 7 7 7 15 15 16 14 14 14 20 20 21 8 8 8 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 29 4 29 29 5 6 7 6 7 7 11 8 14 9 10 18 10 18 18 12 13 19 13 19 19 15 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.0368 105.906 114.5606 102.8231 113.5055 103.1363 114.4459 118.9143 116.7912 101.7996 103.4938 98.8272 123.6215 123.495 121.2144 107.685 112.0325 111.0103 109.274 108.3403 108.4227 110.164 112.0385 108.2056 109.5753 108.7639 108.0061 110.8906 112.1206 107.5615 109.3854 108.8837 107.8884 109.3641 111.8496 111.2571 108.391 108.1142 107.7478 111.346 111.7699 109.0335 107.9714 108.2514 108.3622 111.2296 109.3299 111.9298 108.1313 107.7492 108.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 29 29 29 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 6 6 6 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 7 7 7 15 15 15 16 16 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 11 11 11 8 8 8 14 14 14 12 13 19 9 10 18 15 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 21 22 20 21 22 20 21 -60.2448 60.2665 178.6453 178.6796 -60.8091 57.5697 60.4406 -179.0481 -60.6693 -171.5022 58.8889 -43.3125 21.5304 148.2831 -105.8338 52.8445 -73.8771 -178.3593 -103.8175 18.439 137.3989 -148.8996 -28.715 92.6595 -87.2198 35.3717 153.8236 -63.2673 57.582 177.3578 178.6886 -60.4622 59.3136 60.2018 -178.9489 -59.1731 -58.7638 -178.1087 61.8303 -178.432 62.2232 -57.8378 62.7193 -56.6256 -176.6866 -177.2806 62.6384 -57.9179 62.4845 -57.5965 -178.1528 -56.1374 -176.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0212259349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.83278979999983 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-11.6814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:.139,-1.3098,1.7653;.9868,-.8628,2.5166;.3918,-2.4076,1.2963;.1533,-.2011,.2584;-.1879,1.34,.5631;1.5117,-.0741,-.6042;-.867,-.5844,-.9397;2.54,-1.0374,-.5821;3.4902,-.5147,-.7501;2.5844,-1.572,.3793;-.4005,2.3067,-.4425;.4825,2.954,-.5385;-.6279,1.8469,-1.4154;-2.2426,-.7755,-.695;-2.4484,-1.8161,-.404;-2.6235,-.0964,.083;-2.9831,-.4703,-1.9828;2.3535,-2.0592,-1.6917;-1.5884,3.1586,-.0373;-4.2943,-.5828,-1.7757;-2.6403,-1.3028,-2.9594;-2.7338,.7743,-2.402;1.2258,-2.7511,-1.5297;2.3134,-1.4844,-2.8896;3.3758,-2.9158,-1.6707;-2.6854,2.4127,.1267;-1.8349,4.0542,-.9923;-1.3674,3.8093,1.0995;-1.0058,-1.2073,2.1741; 0.000000 1.217785 0.000000 1.220288 2.056671 0.000000 1.870924 2.496434 2.450077 0.000000 2.928107 3.169934 3.862418 1.607537 0.000000 3.004351 3.261514 3.211150 1.614147 2.500172 0.000000 2.975793 3.931924 3.147733 1.619654 2.534270 2.455834 0.000000 3.368823 3.470579 3.165460 2.664945 3.795355 1.409202 3.455507 0.000000 4.264992 4.130392 4.167846 3.500051 4.323534 2.032226 4.361889 1.097475 0.000000 2.823043 2.761099 2.519206 2.793581 4.024810 2.088479 3.824526 1.100888 1.792770 0.000000 4.271344 4.552610 5.086788 2.662085 1.410944 3.057893 2.970309 4.455210 4.815879 4.962767 0.000000 4.858607 4.914894 5.667626 3.270808 2.065924 3.198913 3.808201 4.490745 4.596005 5.073985 1.099142 0.000000 4.546457 5.040901 5.147254 2.757950 2.089233 2.987715 2.488910 4.364601 4.793677 5.022864 1.099813 1.796592 0.000000 3.465685 4.555354 3.683642 2.641856 3.206219 3.820361 1.410221 4.791084 5.739027 5.008828 3.599524 4.621706 3.162776 0.000000 3.414245 4.608622 3.362666 3.133036 4.000747 4.330938 2.074820 5.051895 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2.613470 3.272933 1.328266 5.207339 5.435926 2.157671 0.000000 5.473895 6.380914 5.794075 4.045335 3.948874 4.687889 2.733025 5.865779 6.567265 6.443906 3.410619 4.309184 2.561017 2.357311 3.283822 2.635507 1.336752 5.866299 3.548096 2.160777 2.152599 0.000000 3.757047 4.471653 2.966393 3.293906 4.807794 2.846840 3.069589 2.358324 3.276701 2.623006 5.422857 5.838072 4.958931 4.077906 3.954826 4.946169 4.808546 1.332847 6.713454 5.935782 4.368964 5.372821 0.000000 5.140703 5.601251 4.697480 4.027754 5.114177 2.802630 3.837609 2.361342 2.627303 3.281281 5.265559 5.346007 4.682187 5.106475 5.381692 5.927544 5.468461 1.329249 6.702007 6.761344 4.957501 5.551012 2.153291 0.000000 4.986169 5.239856 4.238508 4.634148 5.983430 3.561969 4.896022 2.326392 2.574109 2.575760 6.560739 6.641400 6.227276 6.090902 6.060881 6.856763 6.820089 1.333910 8.013055 8.017750 6.360448 7.174856 2.160885 2.159480 0.000000 4.951766 5.470437 5.837219 3.861071 2.752958 4.932998 3.664226 6.301646 6.890380 6.611568 2.357101 3.281967 2.632749 3.322071 4.268618 2.510341 3.584840 6.978232 1.336656 3.896248 4.830295 3.013578 6.686261 7.019569 8.268152 0.000000 6.346198 6.667216 7.207751 4.860575 3.535400 5.328565 4.738815 6.725556 7.020766 7.284663 2.326773 2.605174 2.551069 4.856016 5.931562 4.359637 4.771941 7.443552 1.332315 5.306982 5.763359 3.681533 7.481234 7.175314 8.728888 2.161041 0.000000 5.377580 5.420247 6.464058 4.370744 2.788650 5.125696 4.869593 6.448736 6.761276 6.715219 2.360184 2.614706 3.274472 5.000651 5.922361 4.226794 5.516030 7.488382 1.328352 6.010279 6.650460 4.831060 7.528332 7.581875 8.683276 2.152609 2.157325 0.000000 1.219921 2.050904 2.040777 2.454789 3.122977 3.916781 3.178531 4.494194 5.407851 4.030344 4.422737 5.185541 4.728166 3.154081 3.016411 2.867677 4.661923 5.191849 4.928532 5.177414 5.388323 5.277685 4.591463 6.060963 6.074509 4.485265 6.196564 5.143138 0.000000 C6H9BF9O3P 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 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:-1.0604,-1.0146,2.6415;-1.253,-2.2052,2.8096;-2.0604,-.3172,2.6933;-.517,-.8295,.8608;.8281,-1.6275,.4893;-1.5173,-1.304,-.3138;-.2194,.6753,.341;-2.9095,-1.4389,-.1423;-3.2507,-2.2441,-.8054;-3.1756,-1.6866,.8968;1.505,-1.4878,-.7407;1.3075,-2.3577,-1.3829;1.2162,-.5671,-1.2684;.6635,1.5274,1.0361;.1349,2.0784,1.8279;1.5097,.9778,1.4758;1.2227,2.5211,.0361;-3.633,-.16,-.5315;2.9936,-1.4184,-.4573;2.1086,3.3086,.6441;.2706,3.2862,-.4858;1.8427,1.8982,-.9712;-3.2826,.8551,.2579;-3.3752,.1894,-1.7878;-4.9477,-.3496,-.4095;3.2853,-.394,.3502;3.6528,-1.2449,-1.602;3.4411,-2.5285,.1189;-.1173,-.5601,3.2678; 0.3943080 0.1977740 0.1576561 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= 345 344 345 345 345 MxSgAt= 29 MxSgA2= 29. 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= 345 344 345 345 345 MxSgAt= 29 MxSgA2= 29. 1 -4.70953263e-02 -6.52266438e-01 -7.64023822e-01 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 5 1 1 15 8 8 8 6 1 1 6 1 1 6 1 1 6 6 6 9 9 9 9 9 9 9 9 9 1 0.003801495 -0.004976166 0.009901559 0.014130789 0.010031839 0.008337929 0.003325845 -0.015867972 -0.013104974 -0.000850131 0.007666275 -0.006644178 0.000750981 0.001597631 -0.004930405 0.000095634 -0.008970825 0.003895440 -0.013674164 0.009413794 0.006894549 -0.002150293 0.001373258 -0.001825503 -0.001134611 0.000765113 -0.001129034 0.000554527 -0.000316287 -0.001899169 -0.007229660 0.005183118 0.003866935 -0.000615202 0.001178219 0.000796602 -0.000710558 0.000866452 -0.000080365 0.000475497 -0.002093687 -0.007960099 0.000253944 -0.000858100 -0.000996130 -0.000569287 -0.000107649 -0.001551023 0.009279864 0.002231244 0.010249774 -0.001038097 0.005954890 0.003081694 0.006927501 -0.011939333 0.001185986 0.019114881 0.005691773 -0.005104262 -0.017634197 0.016051493 0.000247404 -0.004474869 -0.019609248 0.005306586 0.015327699 0.006992262 -0.015334393 0.013559086 -0.021433107 0.001877829 -0.018260090 0.004130366 0.007107665 0.016787966 0.012038411 0.002275506 -0.006281367 -0.012610908 0.014794519 -0.011231724 0.000504429 -0.020310748 -0.018531461 0.007112714 0.001050306 0.021433107 0.008898040 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1723.04335701073 -1723.04338115669 -0.000024145963 -1723.04338232728 -0.000001170587 -1723.04338242928 -0.000000102007 -1723.04338244564 -0.000000016359 -1723.04338244601 -0.000000000363 -1723.04338244606 -0.000000000051 -1723.04338244606 -0.000000000006 -1723.04338245 8 1.713079293264e+03 -8.318892591740e+03 2.762369871371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572613302 LenY= 1572491060 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT9219.100S 2025-06-25T11:14:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H 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 H -0.360612 -0.003248 -0.017670 1.024055 -0.481812 -0.494236 -0.503288 0.130559 0.086453 0.097980 0.125873 0.086085 0.081127 0.123697 0.102635 0.078567 0.545176 0.528131 0.544547 -0.187926 -0.183705 -0.190064 -0.186591 -0.187424 -0.186698 -0.189888 -0.188211 -0.185072 -0.008442 -0.00000 -77.38978 -24.86923 -24.86859 -24.86764 -24.86744 -24.86709 -24.86607 -24.86494 -24.86438 -24.86344 -19.33733 -19.33504 -19.33221 -10.56437 -10.56313 -10.56223 -10.41051 -10.40828 -10.40703 -6.82922 -6.81534 -4.98280 -4.98223 -4.97678 -1.43039 -1.42893 -1.42876 -1.33519 -1.33369 -1.33365 -1.33298 -1.33185 -1.33129 -1.23649 -1.18361 -1.17877 -0.92702 -0.89716 -0.89103 -0.80857 -0.78790 -0.78247 -0.75660 -0.71597 -0.71441 -0.71328 -0.71078 -0.71048 -0.70628 -0.70598 -0.67985 -0.67429 -0.66125 -0.65828 -0.63614 -0.61634 -0.59865 -0.59175 -0.58219 -0.57897 -0.57857 -0.57690 -0.57568 -0.57349 -0.54679 -0.54208 -0.54101 -0.53942 -0.53839 -0.53567 -0.53244 -0.52861 -0.52457 -0.51962 -0.51785 -0.51700 -0.49799 -0.48598 -0.46728 -0.45613 -0.44616 -0.43438 -0.40792 -0.40692 -0.40099 0.08763 0.09120 0.10892 0.14035 0.14789 0.15290 0.16089 0.16827 0.17162 0.17776 0.18920 0.19798 0.21691 0.23755 0.24905 0.25167 0.25492 0.26390 0.26901 0.28056 0.28200 0.29360 0.29767 0.29931 0.30665 0.30844 0.32934 0.33670 0.36938 0.37711 0.40795 0.41856 0.43530 0.44070 0.44661 0.46699 0.49186 0.51645 0.52765 0.53979 0.54962 0.55020 0.55473 0.56632 0.57431 0.57821 0.59357 0.60543 0.62282 0.63679 0.63729 0.64387 0.66609 0.66906 0.69601 0.69778 0.70867 0.71888 0.72929 0.73732 0.74555 0.75346 0.76273 0.76847 0.78109 0.79860 0.81690 0.85602 0.88091 0.90187 0.94006 1.01248 1.01744 1.03337 1.07188 1.08669 1.09123 1.10454 1.12385 1.14224 1.14329 1.15539 1.15575 1.16621 1.16971 1.18287 1.19005 1.20130 1.21813 1.23448 1.23790 1.26178 1.26870 1.29769 1.33066 1.34169 1.35817 1.36908 1.37928 1.39506 1.39803 1.41438 1.42574 1.42951 1.43663 1.44029 1.47397 1.48524 1.50406 1.50834 1.51137 1.52523 1.52670 1.53731 1.54104 1.55063 1.55630 1.56855 1.57413 1.58981 1.60151 1.60966 1.61899 1.62696 1.64410 1.64717 1.68129 1.71348 1.72831 1.74919 1.76341 1.78784 1.79976 1.82221 1.83403 1.84139 1.84518 1.87155 1.87685 1.89628 1.89854 1.90799 1.92555 1.93585 1.95228 1.96108 1.98840 1.99139 1.99591 1.99797 2.00254 2.01063 2.01408 2.02328 2.03145 2.05335 2.05944 2.06634 2.09478 2.10761 2.12704 2.17363 2.20060 2.21689 2.22985 2.23377 2.31949 2.32544 2.35057 2.36611 2.38889 2.41304 2.47748 2.48095 2.48248 2.56864 2.64598 2.64876 2.67536 2.69826 2.75288 2.78502 2.79457 2.84804 2.85398 2.87747 2.88858 2.90275 2.94808 2.97386 2.99609 3.03324 3.05014 3.06917 3.07081 3.07092 3.10998 3.11062 3.11150 3.11206 3.11281 3.11423 3.11583 3.11674 3.11782 3.11865 3.11916 3.12044 3.12196 3.12353 3.12436 3.13819 3.16876 3.17456 3.18311 3.23650 3.24759 3.25688 3.26456 3.26671 3.27019 3.28360 3.33122 3.40951 3.42817 3.44667 3.49519 3.49660 3.49857 3.64082 3.64139 3.64380 3.65708 3.65898 3.65973 3.75957 3.76198 3.76379 3.93160 3.93479 3.93713 3.93860 3.94302 3.95109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H 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 H -0.261488 -0.017249 -0.032967 0.982830 -0.479661 -0.488722 -0.494652 0.131453 0.082457 0.102256 0.121115 0.085116 0.082609 0.116477 0.096808 0.084522 0.511366 0.495022 0.504875 -0.176135 -0.169112 -0.182266 -0.172431 -0.171853 -0.178425 -0.182478 -0.176146 -0.169403 -0.043921 -0.00000 -2.65014883e-01 -5.86686880e-01 -7.02603649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6736 -1.4912 -1.7858 2.4221 -124.3203 -117.6376 -125.9525 6.2243 2.1097 9.7117 -1.6835 4.9992 -3.3157 6.2243 2.1097 9.7117 8.3454 18.0794 -75.6396 -12.4539 -5.9450 -12.4656 22.2135 24.2887 -22.8742 -0.8932 -4356.5206 -1957.5978 -1013.0969 45.2741 48.1025 -27.1210 59.1376 80.2258 70.0455 -1007.5383 -875.9544 -470.1501 14.2835 10.6341 -18.8572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1723.0433824 2.561E-9 7.692E-6 8.2146276,-0.7778262,-7.4368014,4.9237622,-0.3497632,-0.8225254 C01 [X(C6H9B1F9O3P1)] 0.7681426 0.4727372 -0.3075106 0.000007444 -0.000002309 -0.000002065 -0.000002011 -0.000003281 -0.000001798 -0.000005343 0.000004023 -0.000000697 0.000001090 -0.000002330 0.000033682 0.000003021 -0.000005091 0.000023915 0.000009860 0.000001413 -0.000012675 -0.000002757 0.000000334 -0.000029476 -0.000002960 -0.000000391 0.000001947 0.000001461 -0.000002250 -0.000003026 0.000000515 0.000003283 0.000002340 -0.000000999 0.000008909 -0.000029345 -0.000001448 0.000000589 0.000003123 -0.000002104 -0.000000783 0.000004744 -0.000006239 -0.000008661 0.000010614 0.000001105 0.000001270 0.000002904 0.000000390 0.000002986 -0.000000038 0.000000727 -0.000000126 0.000006355 0.000010734 -0.000011197 0.000009780 -0.000005043 -0.000001678 -0.000005139 -0.000002389 0.000000303 -0.000004184 -0.000001912 0.000000115 -0.000002309 -0.000000356 0.000000926 -0.000000373 -0.000002737 -0.000006032 0.000000909 0.000000226 0.000008769 -0.000009103 -0.000007107 0.000004824 0.000000213 0.000003867 0.000000469 -0.000000024 -0.000000541 0.000004260 -0.000006068 0.000002327 -0.000000990 0.000005682 0.000001181 0.000002648 0.000000108 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:.139,-1.3098,1.7653;.9868,-.8628,2.5166;.3918,-2.4076,1.2963;.1533,-.2011,.2584;-.1879,1.34,.5631;1.5117,-.0741,-.6042;-.867,-.5844,-.9397;2.54,-1.0374,-.5821;3.4902,-.5147,-.7501;2.5844,-1.572,.3793;-.4005,2.3067,-.4425;.4825,2.954,-.5385;-.6279,1.8469,-1.4154;-2.2426,-.7755,-.695;-2.4484,-1.8161,-.404;-2.6235,-.0964,.083;-2.9831,-.4703,-1.9828;2.3535,-2.0592,-1.6917;-1.5884,3.1586,-.0373;-4.2943,-.5828,-1.7757;-2.6403,-1.3028,-2.9594;-2.7338,.7743,-2.402;1.2258,-2.7511,-1.5297;2.3134,-1.4844,-2.8896;3.3758,-2.9158,-1.6707;-2.6854,2.4127,.1267;-1.8349,4.0542,-.9923;-1.3674,3.8093,1.0995;-1.0058,-1.2073,2.1741; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 81 C1[X(C6H9BF9O3P)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:.139,-1.3098,1.7653;.9868,-.8628,2.5166;.3918,-2.4076,1.2963;.1533,-.2011,.2584;-.1879,1.34,.5631;1.5117,-.0741,-.6042;-.867,-.5844,-.9397;2.54,-1.0374,-.5821;3.4902,-.5147,-.7501;2.5844,-1.572,.3793;-.4005,2.3067,-.4425;.4825,2.954,-.5385;-.6279,1.8469,-1.4154;-2.2426,-.7755,-.695;-2.4484,-1.8161,-.404;-2.6235,-.0964,.083;-2.9831,-.4703,-1.9828;2.3535,-2.0592,-1.6917;-1.5884,3.1586,-.0373;-4.2943,-.5828,-1.7757;-2.6403,-1.3028,-2.9594;-2.7338,.7743,-2.402;1.2258,-2.7511,-1.5297;2.3134,-1.4844,-2.8896;3.3758,-2.9158,-1.6707;-2.6854,2.4127,.1267;-1.8349,4.0542,-.9923;-1.3674,3.8093,1.0995;-1.0058,-1.2073,2.1741; 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 11 1 1 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 1 11.0093053 1.0078250 1.0078250 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 1.0078250 3 1 1 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 1 2.7500000 1.0000000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_H.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 4 4 5 6 7 8 8 8 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 2 3 4 29 5 6 7 11 8 14 9 10 18 12 13 19 15 16 17 20 21 22 23 24 25 26 27 28 1.2178 1.2203 1.8709 1.2199 1.6075 1.6141 1.6197 1.4109 1.4092 1.4102 1.0975 1.1009 1.52 1.0991 1.0998 1.5169 1.1 1.1007 1.5166 1.3322 1.3283 1.3368 1.3328 1.3292 1.3339 1.3367 1.3323 1.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 12 12 13 7 7 7 15 15 16 14 14 14 20 20 21 8 8 8 23 23 24 11 11 11 26 26 27 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 29 4 29 29 5 6 7 6 7 7 11 8 14 9 10 18 10 18 18 12 13 19 13 19 19 15 16 17 16 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.0368 105.906 114.5606 102.8231 113.5055 103.1363 114.4459 118.9143 116.7912 101.7996 103.4938 98.8272 123.6215 123.495 121.2144 107.685 112.0325 111.0103 109.274 108.3403 108.4227 110.164 112.0385 108.2056 109.5753 108.7639 108.0061 110.8906 112.1206 107.5615 109.3854 108.8837 107.8884 109.3641 111.8496 111.2571 108.391 108.1142 107.7478 111.346 111.7699 109.0335 107.9714 108.2514 108.3622 111.2296 109.3299 111.9298 108.1313 107.7492 108.3524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 29 29 29 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 6 6 6 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 5 6 7 5 6 7 5 6 7 11 11 11 8 8 8 14 14 14 12 13 19 9 10 18 15 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 20 21 22 20 21 22 20 21 22 -60.2448 60.2665 178.6453 178.6796 -60.8091 57.5697 60.4406 -179.0481 -60.6693 -171.5022 58.8889 -43.3125 21.5304 148.2831 -105.8338 52.8445 -73.8771 -178.3593 -103.8175 18.439 137.3989 -148.8996 -28.715 92.6595 -87.2198 35.3717 153.8236 -63.2673 57.582 177.3578 178.6886 -60.4622 59.3136 60.2018 -178.9489 -59.1731 -58.7638 -178.1087 61.8303 -178.432 62.2232 -57.8378 62.7193 -56.6256 -176.6866 -177.2806 62.6384 -57.9179 62.4845 -57.5965 -178.1528 -56.1374 -176.2184 63.2253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00137 0.00223 0.00243 0.00330 0.00385 0.00399 0.01361 0.01479 0.01822 0.02264 0.02472 0.04082 0.04595 0.04733 0.04793 0.04823 0.06234 0.06279 0.06591 0.09162 0.09431 0.09963 0.10060 0.10283 0.10357 0.10456 0.10656 0.10755 0.10972 0.11041 0.11071 0.13064 0.13669 0.14031 0.14164 0.14794 0.14990 0.15715 0.16284 0.18579 0.19102 0.21042 0.21270 0.21494 0.22709 0.22922 0.22943 0.24627 0.24862 0.25096 0.26016 0.26134 0.26344 0.27819 0.28113 0.28405 0.32807 0.33453 0.34431 0.34638 0.34813 0.34906 0.35196 0.35710 0.38778 0.39265 0.39689 0.39867 0.40176 0.40336 0.40482 0.40553 0.40765 0.41972 0.43719 0.45249 0.46133 0.56649 0.56677 0.56724 Angle between quadratic step and forces= 74.86 degrees. 1 2 0.00070034 0.00000024 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.30128 2.30601 3.53553 2.30532 3.03781 3.05030 3.06070 2.66630 2.66301 2.66493 2.07393 2.08038 2.87235 2.07708 2.07835 2.86648 2.07861 2.07999 2.86592 2.51746 2.51006 2.52610 2.51872 2.51192 2.52072 2.52591 2.51771 2.51022 2.00777 1.84841 1.99946 1.79460 1.98105 1.80007 1.99746 2.07545 2.03839 1.77674 1.80631 1.72486 2.15760 2.15540 2.11559 1.87946 1.95534 1.93749 1.90719 1.89089 1.89233 1.92272 1.95544 1.88854 1.91245 1.89829 1.88506 1.93541 1.95687 1.87730 1.90914 1.90038 1.88301 1.90876 1.95214 1.94180 1.89178 1.88695 1.88055 1.94335 1.95075 1.90299 1.88446 1.88934 1.89128 1.94132 1.90817 1.95354 1.88725 1.88058 1.89111 -1.05147 1.05185 3.11795 3.11855 -1.06132 1.00478 1.05489 -3.12498 -1.05888 -2.99328 1.02780 -0.75595 0.37578 2.58803 -1.84715 0.92231 -1.28940 -3.11296 -1.81196 0.32182 2.39806 -2.59879 -0.50117 1.61721 -1.52227 0.61735 2.68473 -1.10422 1.00500 3.09548 3.11870 -1.05526 1.03522 1.05072 -3.12325 -1.03277 -1.02562 -3.10858 1.07914 -3.11423 1.08600 -1.00946 1.09466 -0.98830 -3.08376 -3.09413 1.09325 -1.01086 1.09056 -1.00525 -3.10935 -0.97978 -3.07559 1.10349 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 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 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00008 0.00010 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00016 -0.00000 -0.00016 -0.00000 -0.00003 0.00014 -0.00000 -0.00011 0.00003 -0.00003 -0.00003 -0.00013 -0.00008 -0.00017 0.00003 0.00000 -0.00003 -0.00001 -0.00006 0.00006 -0.00005 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00093 -0.00076 -0.00092 -0.00095 -0.00078 -0.00094 -0.00088 -0.00071 -0.00086 0.00018 0.00007 0.00010 -0.00088 -0.00067 -0.00070 -0.00021 -0.00028 -0.00030 -0.00042 -0.00036 -0.00037 0.00049 0.00050 0.00055 -0.00017 -0.00017 -0.00022 0.00007 0.00005 0.00003 0.00008 0.00007 0.00004 0.00009 0.00008 0.00005 -0.00012 -0.00014 -0.00014 -0.00004 -0.00007 -0.00007 -0.00013 -0.00016 -0.00016 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00005 -0.00007 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00008 0.00010 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00016 -0.00000 -0.00016 -0.00000 -0.00003 0.00014 -0.00000 -0.00011 0.00003 -0.00003 -0.00003 -0.00013 -0.00008 -0.00017 0.00003 0.00000 -0.00003 -0.00001 -0.00006 0.00006 -0.00005 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00093 -0.00076 -0.00092 -0.00095 -0.00078 -0.00094 -0.00088 -0.00071 -0.00086 0.00018 0.00007 0.00010 -0.00088 -0.00067 -0.00070 -0.00021 -0.00028 -0.00030 -0.00042 -0.00036 -0.00037 0.00049 0.00050 0.00055 -0.00017 -0.00017 -0.00022 0.00007 0.00005 0.00003 0.00008 0.00007 0.00004 0.00009 0.00008 0.00005 -0.00012 -0.00014 -0.00014 -0.00004 -0.00007 -0.00007 -0.00013 -0.00016 -0.00016 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00005 -0.00007 -0.00004 2.30126 2.30600 3.53552 2.30531 3.03784 3.05034 3.06078 2.66640 2.66301 2.66498 2.07393 2.08038 2.87235 2.07707 2.07833 2.86648 2.07861 2.07999 2.86593 2.51745 2.51007 2.52610 2.51872 2.51196 2.52070 2.52590 2.51772 2.51024 2.00779 1.84857 1.99946 1.79445 1.98104 1.80004 1.99759 2.07544 2.03828 1.77677 1.80628 1.72483 2.15747 2.15531 2.11542 1.87949 1.95534 1.93746 1.90718 1.89084 1.89239 1.92268 1.95543 1.88853 1.91252 1.89828 1.88507 1.93539 1.95688 1.87727 1.90914 1.90044 1.88298 1.90880 1.95215 1.94178 1.89176 1.88694 1.88054 1.94339 1.95069 1.90301 1.88446 1.88935 1.89128 1.94133 1.90818 1.95351 1.88726 1.88057 1.89112 -1.05240 1.05109 3.11703 3.11759 -1.06210 1.00384 1.05401 -3.12569 -1.05974 -2.99310 1.02788 -0.75584 0.37490 2.58736 -1.84785 0.92210 -1.28968 -3.11326 -1.81237 0.32146 2.39770 -2.59830 -0.50067 1.61777 -1.52245 0.61718 2.68451 -1.10415 1.00505 3.09551 3.11879 -1.05520 1.03526 1.05081 -3.12317 -1.03271 -1.02574 -3.10872 1.07900 -3.11427 1.08593 -1.00953 1.09453 -0.98846 -3.08392 -3.09415 1.09321 -1.01087 1.09054 -1.00529 -3.10937 -0.97983 -3.07566 1.10345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002394 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.505664e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 349 A 329 A 329 575 349 85 85 2120.4220807470 29 29 29 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 -0.0220360875 0.000000 1.217785 0.000000 1.220288 2.056671 0.000000 1.870924 2.496434 2.450077 0.000000 2.928107 3.169934 3.862418 1.607537 0.000000 3.004351 3.261514 3.211150 1.614147 2.500172 0.000000 2.975793 3.931924 3.147733 1.619654 2.534270 2.455834 0.000000 3.368823 3.470579 3.165460 2.664945 3.795355 1.409202 3.455507 0.000000 4.264992 4.130392 4.167846 3.500051 4.323534 2.032226 4.361889 1.097475 0.000000 2.823043 2.761099 2.519206 2.793581 4.024810 2.088479 3.824526 1.100888 1.792770 0.000000 4.271344 4.552610 5.086788 2.662085 1.410944 3.057893 2.970309 4.455210 4.815879 4.962767 0.000000 4.858607 4.914894 5.667626 3.270808 2.065924 3.198913 3.808201 4.490745 4.596005 5.073985 1.099142 0.000000 4.546457 5.040901 5.147254 2.757950 2.089233 2.987715 2.488910 4.364601 4.793677 5.022864 1.099813 1.796592 0.000000 3.465685 4.555354 3.683642 2.641856 3.206219 3.820361 1.410221 4.791084 5.739027 5.008828 3.599524 4.621706 3.162776 0.000000 3.414245 4.608622 3.362666 3.133036 4.000747 4.330938 2.074820 5.051895 6.089364 5.099186 4.603503 5.600221 4.213627 1.099955 0.000000 3.454527 4.420806 3.988153 2.784289 2.868064 4.191964 2.090267 5.290457 6.184361 5.420950 3.315492 4.397604 3.162923 1.100683 1.795861 0.000000 4.949893 6.013286 5.088803 3.864331 4.191939 4.718196 2.362065 5.726139 6.589854 6.147411 4.093198 5.081666 3.352422 1.516577 2.142360 2.130021 0.000000 4.173329 4.583664 3.591317 3.477985 4.805987 2.414982 3.621061 1.519984 2.136492 2.140079 5.310949 5.473889 4.921732 4.874960 4.977424 5.636675 5.575715 0.000000 5.118584 5.415276 6.056572 3.795816 2.372552 4.514640 3.917171 5.911549 6.308189 6.321699 1.516874 2.140475 2.131170 4.041955 5.061768 3.417754 4.347353 6.745430 0.000000 5.720305 6.811193 5.892942 4.905569 5.101898 5.944832 3.527820 6.952625 7.852102 7.275914 5.028681 6.071053 4.413100 2.326906 2.609616 2.546184 1.332181 6.810270 4.933720 0.000000 5.481578 6.583031 5.340865 4.401395 5.040487 4.929071 2.782105 5.705897 6.563934 6.206155 4.937583 5.808064 4.044073 2.358753 2.613470 3.272933 1.328266 5.207339 5.435926 2.157671 0.000000 5.473895 6.380914 5.794075 4.045335 3.948874 4.687889 2.733025 5.865779 6.567265 6.443906 3.410619 4.309184 2.561017 2.357311 3.283822 2.635507 1.336752 5.866299 3.548096 2.160777 2.152599 0.000000 3.757047 4.471653 2.966393 3.293906 4.807794 2.846840 3.069589 2.358324 3.276701 2.623006 5.422857 5.838072 4.958931 4.077906 3.954826 4.946169 4.808546 1.332847 6.713454 5.935782 4.368964 5.372821 0.000000 5.140703 5.601251 4.697480 4.027754 5.114177 2.802630 3.837609 2.361342 2.627303 3.281281 5.265559 5.346007 4.682187 5.106475 5.381692 5.927544 5.468461 1.329249 6.702007 6.761344 4.957501 5.551012 2.153291 0.000000 4.986169 5.239856 4.238508 4.634148 5.983430 3.561969 4.896022 2.326392 2.574109 2.575760 6.560739 6.641400 6.227276 6.090902 6.060881 6.856763 6.820089 1.333910 8.013055 8.017750 6.360448 7.174856 2.160885 2.159480 0.000000 4.951766 5.470437 5.837219 3.861071 2.752958 4.932998 3.664226 6.301646 6.890380 6.611568 2.357101 3.281967 2.632749 3.322071 4.268618 2.510341 3.584840 6.978232 1.336656 3.896248 4.830295 3.013578 6.686261 7.019569 8.268152 0.000000 6.346198 6.667216 7.207751 4.860575 3.535400 5.328565 4.738815 6.725556 7.020766 7.284663 2.326773 2.605174 2.551069 4.856016 5.931562 4.359637 4.771941 7.443552 1.332315 5.306982 5.763359 3.681533 7.481234 7.175314 8.728888 2.161041 0.000000 5.377580 5.420247 6.464058 4.370744 2.788650 5.125696 4.869593 6.448736 6.761276 6.715219 2.360184 2.614706 3.274472 5.000651 5.922361 4.226794 5.516030 7.488382 1.328352 6.010279 6.650460 4.831060 7.528332 7.581875 8.683276 2.152609 2.157325 0.000000 1.219921 2.050904 2.040777 2.454789 3.122977 3.916781 3.178531 4.494194 5.407851 4.030344 4.422737 5.185541 4.728166 3.154081 3.016411 2.867677 4.661923 5.191849 4.928532 5.177414 5.388323 5.277685 4.591463 6.060963 6.074509 4.485265 6.196564 5.143138 0.000000 C6H9BF9O3P 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 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:-1.0604,-1.0146,2.6415;-1.253,-2.2052,2.8096;-2.0604,-.3172,2.6933;-.517,-.8295,.8608;.8281,-1.6275,.4893;-1.5173,-1.304,-.3138;-.2194,.6753,.341;-2.9095,-1.4389,-.1423;-3.2507,-2.2441,-.8054;-3.1756,-1.6866,.8968;1.505,-1.4878,-.7407;1.3075,-2.3577,-1.3829;1.2162,-.5671,-1.2684;.6635,1.5274,1.0361;.1349,2.0784,1.8279;1.5097,.9778,1.4758;1.2227,2.5211,.0361;-3.633,-.16,-.5315;2.9936,-1.4184,-.4573;2.1086,3.3086,.6441;.2706,3.2862,-.4858;1.8427,1.8982,-.9712;-3.2826,.8551,.2579;-3.3752,.1894,-1.7878;-4.9477,-.3496,-.4095;3.2853,-.394,.3502;3.6528,-1.2449,-1.602;3.4411,-2.5285,.1189;-.1173,-.5601,3.2678; 0.3943080 0.1977740 0.1576561 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= 345 345 345 345 345 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1723.04338244604 -1723.04338245 1 1.713079292558e+03 -8.318892591995e+03 2.762369872331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572613302 LenY= 1572491060 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. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8776 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.30D-14 1.11D-09 XBig12= 3.75D+01 2.04D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.30D-14 1.11D-09 XBig12= 3.90D+00 2.95D-01. 87 vectors produced by pass 2 Test12= 2.30D-14 1.11D-09 XBig12= 8.49D-02 2.35D-02. 87 vectors produced by pass 3 Test12= 2.30D-14 1.11D-09 XBig12= 7.98D-04 2.80D-03. 87 vectors produced by pass 4 Test12= 2.30D-14 1.11D-09 XBig12= 7.23D-06 2.29D-04. 87 vectors produced by pass 5 Test12= 2.30D-14 1.11D-09 XBig12= 3.55D-08 1.64D-05. 82 vectors produced by pass 6 Test12= 2.30D-14 1.11D-09 XBig12= 1.67D-10 9.36D-07. 21 vectors produced by pass 7 Test12= 2.30D-14 1.11D-09 XBig12= 7.70D-13 7.89D-08. 3 vectors produced by pass 8 Test12= 2.30D-14 1.11D-09 XBig12= 3.44D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 628 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.556 4.262 102.116 -3.461 1.942 103.915 113.894 1.828 110.489 -1.141 2.955 115.835 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2868.900S 2025-06-25T11:21:03.000 -77.38978 -24.86923 -24.86858 -24.86764 -24.86744 -24.86709 -24.86606 -24.86494 -24.86438 -24.86344 -19.33733 -19.33504 -19.33221 -10.56437 -10.56313 -10.56223 -10.41051 -10.40828 -10.40703 -6.82922 -6.81534 -4.98280 -4.98223 -4.97678 -1.43039 -1.42893 -1.42876 -1.33519 -1.33369 -1.33365 -1.33298 -1.33185 -1.33129 -1.23649 -1.18361 -1.17877 -0.92702 -0.89716 -0.89103 -0.80857 -0.78790 -0.78247 -0.75660 -0.71597 -0.71441 -0.71328 -0.71078 -0.71048 -0.70628 -0.70598 -0.67985 -0.67429 -0.66125 -0.65828 -0.63614 -0.61634 -0.59865 -0.59175 -0.58219 -0.57897 -0.57857 -0.57690 -0.57568 -0.57349 -0.54679 -0.54208 -0.54101 -0.53942 -0.53839 -0.53567 -0.53244 -0.52861 -0.52457 -0.51962 -0.51785 -0.51700 -0.49799 -0.48598 -0.46728 -0.45613 -0.44616 -0.43438 -0.40792 -0.40692 -0.40099 0.08763 0.09120 0.10892 0.14035 0.14789 0.15290 0.16089 0.16827 0.17162 0.17776 0.18920 0.19798 0.21691 0.23755 0.24905 0.25167 0.25492 0.26390 0.26901 0.28056 0.28200 0.29360 0.29767 0.29931 0.30665 0.30844 0.32934 0.33670 0.36938 0.37711 0.40795 0.41856 0.43530 0.44070 0.44661 0.46699 0.49186 0.51645 0.52765 0.53979 0.54962 0.55020 0.55473 0.56632 0.57431 0.57821 0.59357 0.60543 0.62282 0.63679 0.63729 0.64387 0.66609 0.66906 0.69601 0.69778 0.70867 0.71888 0.72929 0.73732 0.74555 0.75346 0.76273 0.76847 0.78109 0.79860 0.81690 0.85602 0.88091 0.90187 0.94006 1.01248 1.01744 1.03337 1.07188 1.08669 1.09123 1.10454 1.12385 1.14224 1.14329 1.15539 1.15575 1.16621 1.16971 1.18287 1.19005 1.20130 1.21813 1.23448 1.23790 1.26178 1.26870 1.29769 1.33066 1.34169 1.35817 1.36908 1.37928 1.39506 1.39803 1.41438 1.42574 1.42951 1.43663 1.44029 1.47397 1.48524 1.50406 1.50834 1.51137 1.52523 1.52670 1.53731 1.54104 1.55063 1.55630 1.56855 1.57413 1.58981 1.60151 1.60966 1.61899 1.62696 1.64410 1.64717 1.68129 1.71348 1.72831 1.74919 1.76341 1.78784 1.79976 1.82221 1.83403 1.84139 1.84518 1.87155 1.87685 1.89628 1.89854 1.90799 1.92555 1.93585 1.95228 1.96108 1.98840 1.99139 1.99591 1.99797 2.00254 2.01064 2.01408 2.02328 2.03145 2.05335 2.05944 2.06634 2.09478 2.10761 2.12704 2.17363 2.20060 2.21689 2.22985 2.23377 2.31949 2.32544 2.35057 2.36611 2.38889 2.41304 2.47748 2.48095 2.48248 2.56864 2.64598 2.64876 2.67536 2.69826 2.75288 2.78502 2.79457 2.84804 2.85398 2.87747 2.88858 2.90275 2.94808 2.97386 2.99609 3.03324 3.05014 3.06917 3.07081 3.07092 3.10998 3.11062 3.11150 3.11206 3.11281 3.11423 3.11583 3.11674 3.11782 3.11865 3.11916 3.12044 3.12196 3.12353 3.12436 3.13819 3.16876 3.17456 3.18311 3.23650 3.24759 3.25688 3.26456 3.26671 3.27019 3.28360 3.33122 3.40951 3.42817 3.44667 3.49519 3.49660 3.49857 3.64082 3.64139 3.64380 3.65708 3.65898 3.65973 3.75957 3.76198 3.76379 3.93160 3.93479 3.93713 3.93860 3.94302 3.95109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H 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 H -0.261488 -0.017249 -0.032967 0.982830 -0.479661 -0.488722 -0.494652 0.131453 0.082457 0.102256 0.121115 0.085116 0.082609 0.116477 0.096808 0.084522 0.511366 0.495021 0.504875 -0.176135 -0.169112 -0.182266 -0.172431 -0.171853 -0.178425 -0.182478 -0.176146 -0.169403 -0.043921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 7 8 11 14 17 18 19 20 21 22 23 24 25 26 27 28 B P O O O C C C C C C F F F F F F F F F -0.355625 0.982830 -0.479661 -0.488722 -0.494652 0.316166 0.288840 0.297807 0.511366 0.495021 0.504875 -0.176135 -0.169112 -0.182266 -0.172431 -0.171853 -0.178425 -0.182478 -0.176146 -0.169403 -0.00000 -2.65014957e-01 -5.86686793e-01 -7.02604658e-01 1.14556170e+02 4.26216150e+00 1.02115743e+02 -3.46127189e+00 1.94162343e+00 1.03915419e+02 -6.4963 -3.8974 -0.0020 -0.0019 -0.0010 1.6666 12.3872 18.7634 26.9443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8397 18.7254 26.9441 36.3597 43.1825 45.0621 70.2341 82.1121 85.3458 133.5001 134.2378 150.6251 167.8653 196.9782 203.0657 215.4328 238.2181 279.6239 309.7943 338.5397 369.9582 376.4056 378.2426 386.0978 437.2870 452.8821 482.8210 545.6086 546.4842 548.1432 557.5213 563.9121 565.9387 620.0695 664.2349 671.1978 691.6746 718.2403 729.7525 855.2265 867.7346 875.1157 878.3335 891.2565 899.6211 987.1150 990.5239 992.0221 1075.1054 1126.9017 1136.1605 1152.3470 1159.3188 1201.5631 1222.0801 1234.2753 1244.5330 1247.8557 1254.4195 1260.0866 1321.7436 1329.3233 1337.6446 1348.9006 1357.2909 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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) 0 1-A -1723.0433824 1.28E-9 7.687E-6 0.1798593 0.2009841 -1722.8423983 -1722.8414541 -1722.9186565 8.2146272,-0.7778264,-7.4368008,4.9237644,-0.3497625,-0.8225265 C01 [X(C6H9B1F9O3P1)] 0.7681429 0.4727375 -0.3075115 -0.0906704 0.0257391 0.0338787 -0.0173845 -0.0353223 0.0213634 0.0130051 -0.0147861 -0.0176597 -0.1538445 -0.0476564 -0.1080855 -0.0370911 -0.0919453 -0.0006768 -0.1171187 0.0006212 -0.1779487 -0.0559458 0.0502016 0.0128578 0.0579311 -0.2576925 -0.0181424 0.0062768 -0.0062739 -0.1416195 2.5205981 -0.4305501 0.0231057 -0.079393 2.4507428 -0.3002421 0.1013477 0.1562693 2.0302507 -0.6166062 0.3448298 -0.0824496 0.3095358 -1.916055 0.3018436 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AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:.139,-1.3098,1.7653;.9868,-.8628,2.5166;.3918,-2.4076,1.2963;.1533,-.2011,.2584;-.1879,1.34,.5631;1.5117,-.0741,-.6042;-.867,-.5844,-.9397;2.54,-1.0374,-.5821;3.4902,-.5147,-.7501;2.5844,-1.572,.3793;-.4005,2.3067,-.4425;.4825,2.954,-.5385;-.6279,1.8469,-1.4154;-2.2426,-.7755,-.695;-2.4484,-1.8161,-.404;-2.6235,-.0964,.083;-2.9831,-.4703,-1.9828;2.3535,-2.0592,-1.6917;-1.5884,3.1586,-.0373;-4.2943,-.5828,-1.7757;-2.6403,-1.3028,-2.9594;-2.7338,.7743,-2.402;1.2258,-2.7511,-1.5297;2.3134,-1.4844,-2.8896;3.3758,-2.9158,-1.6707;-2.6854,2.4127,.1267;-1.8349,4.0542,-.9923;-1.3674,3.8093,1.0995;-1.0058,-1.2073,2.1741; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C6H9BF9O3P)] RwB97XD 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 0 0 0 0 0 0 0 0 0 0 0 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:.139,-1.3098,1.7653;.9868,-.8628,2.5166;.3918,-2.4076,1.2963;.1533,-.2011,.2584;-.1879,1.34,.5631;1.5117,-.0741,-.6042;-.867,-.5844,-.9397;2.54,-1.0374,-.5821;3.4902,-.5147,-.7501;2.5844,-1.572,.3793;-.4005,2.3067,-.4425;.4825,2.954,-.5385;-.6279,1.8469,-1.4154;-2.2426,-.7755,-.695;-2.4484,-1.8161,-.404;-2.6235,-.0964,.083;-2.9831,-.4703,-1.9828;2.3535,-2.0592,-1.6917;-1.5884,3.1586,-.0373;-4.2943,-.5828,-1.7757;-2.6403,-1.3028,-2.9594;-2.7338,.7743,-2.402;1.2258,-2.7511,-1.5297;2.3134,-1.4844,-2.8896;3.3758,-2.9158,-1.6707;-2.6854,2.4127,.1267;-1.8349,4.0542,-.9923;-1.3674,3.8093,1.0995;-1.0058,-1.2073,2.1741; chk=3fos_H.chk Mem=12000MB NProc=8 #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 11 1 1 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 1 11.0093053 1.0078250 1.0078250 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 1.0078250 3 1 1 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 1 2.7500000 1.0000000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 867 A 757 A 757 1191 867 85 85 2120.4220807470 29 29 29 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 -0.0220360875 0.000000 1.217785 0.000000 1.220288 2.056671 0.000000 1.870924 2.496434 2.450077 0.000000 2.928107 3.169934 3.862418 1.607537 0.000000 3.004351 3.261514 3.211150 1.614147 2.500172 0.000000 2.975793 3.931924 3.147733 1.619654 2.534270 2.455834 0.000000 3.368823 3.470579 3.165460 2.664945 3.795355 1.409202 3.455507 0.000000 4.264992 4.130392 4.167846 3.500051 4.323534 2.032226 4.361889 1.097475 0.000000 2.823043 2.761099 2.519206 2.793581 4.024810 2.088479 3.824526 1.100888 1.792770 0.000000 4.271344 4.552610 5.086788 2.662085 1.410944 3.057893 2.970309 4.455210 4.815879 4.962767 0.000000 4.858607 4.914894 5.667626 3.270808 2.065924 3.198913 3.808201 4.490745 4.596005 5.073985 1.099142 0.000000 4.546457 5.040901 5.147254 2.757950 2.089233 2.987715 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5.944832 3.527820 6.952625 7.852102 7.275914 5.028681 6.071053 4.413100 2.326906 2.609616 2.546184 1.332181 6.810270 4.933720 0.000000 5.481578 6.583031 5.340865 4.401395 5.040487 4.929071 2.782105 5.705897 6.563934 6.206155 4.937583 5.808064 4.044073 2.358753 2.613470 3.272933 1.328266 5.207339 5.435926 2.157671 0.000000 5.473895 6.380914 5.794075 4.045335 3.948874 4.687889 2.733025 5.865779 6.567265 6.443906 3.410619 4.309184 2.561017 2.357311 3.283822 2.635507 1.336752 5.866299 3.548096 2.160777 2.152599 0.000000 3.757047 4.471653 2.966393 3.293906 4.807794 2.846840 3.069589 2.358324 3.276701 2.623006 5.422857 5.838072 4.958931 4.077906 3.954826 4.946169 4.808546 1.332847 6.713454 5.935782 4.368964 5.372821 0.000000 5.140703 5.601251 4.697480 4.027754 5.114177 2.802630 3.837609 2.361342 2.627303 3.281281 5.265559 5.346007 4.682187 5.106475 5.381692 5.927544 5.468461 1.329249 6.702007 6.761344 4.957501 5.551012 2.153291 0.000000 4.986169 5.239856 4.238508 4.634148 5.983430 3.561969 4.896022 2.326392 2.574109 2.575760 6.560739 6.641400 6.227276 6.090902 6.060881 6.856763 6.820089 1.333910 8.013055 8.017750 6.360448 7.174856 2.160885 2.159480 0.000000 4.951766 5.470437 5.837219 3.861071 2.752958 4.932998 3.664226 6.301646 6.890380 6.611568 2.357101 3.281967 2.632749 3.322071 4.268618 2.510341 3.584840 6.978232 1.336656 3.896248 4.830295 3.013578 6.686261 7.019569 8.268152 0.000000 6.346198 6.667216 7.207751 4.860575 3.535400 5.328565 4.738815 6.725556 7.020766 7.284663 2.326773 2.605174 2.551069 4.856016 5.931562 4.359637 4.771941 7.443552 1.332315 5.306982 5.763359 3.681533 7.481234 7.175314 8.728888 2.161041 0.000000 5.377580 5.420247 6.464058 4.370744 2.788650 5.125696 4.869593 6.448736 6.761276 6.715219 2.360184 2.614706 3.274472 5.000651 5.922361 4.226794 5.516030 7.488382 1.328352 6.010279 6.650460 4.831060 7.528332 7.581875 8.683276 2.152609 2.157325 0.000000 1.219921 2.050904 2.040777 2.454789 3.122977 3.916781 3.178531 4.494194 5.407851 4.030344 4.422737 5.185541 4.728166 3.154081 3.016411 2.867677 4.661923 5.191849 4.928532 5.177414 5.388323 5.277685 4.591463 6.060963 6.074509 4.485265 6.196564 5.143138 0.000000 C6H9BF9O3P 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 0 332.83278979999983 AuxInfo=1/0/N:8,11,14,18,19,17,1,23,24,25,26,27,28,20,21,22,6,5,7,4/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19)/CRV:7.4,20.4/rA:29nB4HHP4OOOCHHCHHCHHCCCFFFFFFFFFH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s5;s11;s11;s7;s14;s14;s14;s8;s11;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:-1.0604,-1.0146,2.6415;-1.253,-2.2052,2.8096;-2.0604,-.3172,2.6933;-.517,-.8295,.8608;.8281,-1.6275,.4893;-1.5173,-1.304,-.3138;-.2194,.6753,.341;-2.9095,-1.4389,-.1423;-3.2507,-2.2441,-.8054;-3.1756,-1.6866,.8968;1.505,-1.4878,-.7407;1.3075,-2.3577,-1.3829;1.2162,-.5671,-1.2684;.6635,1.5274,1.0361;.1349,2.0784,1.8279;1.5097,.9778,1.4758;1.2227,2.5211,.0361;-3.633,-.16,-.5315;2.9936,-1.4184,-.4573;2.1086,3.3086,.6441;.2706,3.2862,-.4858;1.8427,1.8982,-.9712;-3.2826,.8551,.2579;-3.3752,.1894,-1.7878;-4.9477,-.3496,-.4095;3.2853,-.394,.3502;3.6528,-1.2449,-1.602;3.4411,-2.5285,.1189;-.1173,-.5601,3.2678; 0.3943080 0.1977740 0.1576561 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= 847 847 847 847 847 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1724.08560501574 -1724.45155444869 -0.365949432956 -1724.82797487155 -0.376420422855 -1724.82850472197 -0.000529850421 -1724.82853091977 -0.000026197800 -1724.82854387194 -0.000012952171 -1724.82854416918 -0.000000297243 -1724.82854422360 -0.000000054417 -1724.82854423004 -0.000000006436 -1724.82854423065 -0.000000000611 -1724.82854423074 -0.000000000094 -1724.82854423 11 1.718983432450e+03 -8.328109065815e+03 2.763897044475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571345718 LenY= 1570593162 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. PT3663.100S 2025-06-25T11:28:53.000 -77.37257 -24.86282 -24.86215 -24.86155 -24.86097 -24.86018 -24.85970 -24.85910 -24.85910 -24.85782 -19.33214 -19.32961 -19.32587 -10.55562 -10.55387 -10.55332 -10.39907 -10.39764 -10.39546 -6.80324 -6.80206 -4.95195 -4.95135 -4.94654 -1.44699 -1.44536 -1.44508 -1.35569 -1.35410 -1.35407 -1.35361 -1.35235 -1.35175 -1.24292 -1.19389 -1.18899 -0.93013 -0.90462 -0.89882 -0.81536 -0.79607 -0.79045 -0.75908 -0.71759 -0.71625 -0.71573 -0.71300 -0.71279 -0.70833 -0.70525 -0.67969 -0.67581 -0.66087 -0.65659 -0.63664 -0.61697 -0.60046 -0.59329 -0.58514 -0.58168 -0.58131 -0.57954 -0.57801 -0.57510 -0.54925 -0.54546 -0.54394 -0.54234 -0.54137 -0.53807 -0.53517 -0.53059 -0.52626 -0.52343 -0.52163 -0.52061 -0.49976 -0.48644 -0.46852 -0.45787 -0.44794 -0.43578 -0.41091 -0.41000 -0.40239 0.07825 0.08195 0.09202 0.11475 0.12561 0.12938 0.13951 0.14176 0.14735 0.15456 0.16125 0.17112 0.17264 0.18174 0.18940 0.20560 0.20943 0.21198 0.21931 0.22078 0.23413 0.23897 0.24186 0.24595 0.24710 0.25475 0.25688 0.26809 0.26981 0.29397 0.29653 0.29985 0.30773 0.31863 0.31966 0.32101 0.32428 0.33067 0.34355 0.34638 0.34981 0.35542 0.36439 0.36670 0.37059 0.37442 0.37925 0.38875 0.39410 0.40703 0.42076 0.43352 0.43784 0.44610 0.45429 0.46012 0.46689 0.46990 0.47736 0.48521 0.48988 0.49675 0.50319 0.51494 0.52166 0.52719 0.53321 0.54801 0.54929 0.56631 0.56791 0.57538 0.58545 0.59215 0.59820 0.60103 0.61950 0.62606 0.63076 0.63565 0.64395 0.65362 0.66208 0.67499 0.68322 0.68740 0.69723 0.71541 0.72958 0.73587 0.73925 0.75091 0.75894 0.76447 0.76893 0.78134 0.78751 0.79297 0.80114 0.80759 0.81109 0.81402 0.81521 0.82164 0.82680 0.83425 0.83747 0.84492 0.84938 0.85259 0.85935 0.86481 0.87258 0.87812 0.88755 0.88951 0.89598 0.91004 0.91169 0.92010 0.92435 0.93002 0.93690 0.94239 0.95432 0.96405 0.97868 0.98388 0.98584 0.99216 0.99748 0.99969 1.00799 1.02275 1.02499 1.03675 1.04317 1.05062 1.05530 1.07942 1.08180 1.08846 1.10265 1.10525 1.11060 1.11708 1.12615 1.13467 1.14409 1.14834 1.15229 1.18048 1.19152 1.19332 1.20271 1.20982 1.22430 1.23925 1.24638 1.26028 1.27514 1.29227 1.30070 1.30864 1.30986 1.33105 1.33601 1.34653 1.35875 1.36522 1.37951 1.38196 1.38902 1.41443 1.42367 1.42859 1.43938 1.45796 1.47098 1.48413 1.49171 1.49751 1.50868 1.51458 1.52198 1.52926 1.53210 1.54363 1.55653 1.57359 1.57787 1.58346 1.60116 1.62142 1.62870 1.65280 1.65476 1.66483 1.68022 1.71243 1.72776 1.74663 1.75436 1.76758 1.78179 1.79676 1.82468 1.82909 1.84362 1.85451 1.86608 1.88808 1.89253 1.91977 1.93355 1.93454 1.94649 1.95409 1.96012 1.96518 1.97866 1.99143 1.99360 1.99855 2.00744 2.02071 2.03537 2.03909 2.04430 2.06235 2.06832 2.08091 2.09074 2.10032 2.10682 2.11909 2.13335 2.14816 2.16550 2.17751 2.18360 2.19050 2.19182 2.19621 2.20815 2.21763 2.22684 2.25573 2.26173 2.28698 2.29273 2.31998 2.32843 2.34160 2.35126 2.35485 2.36055 2.36935 2.37088 2.38249 2.39088 2.39291 2.40133 2.40381 2.41727 2.42038 2.42572 2.44334 2.44601 2.45251 2.45962 2.47150 2.47952 2.51257 2.53451 2.54952 2.55904 2.56522 2.57239 2.58210 2.58710 2.59439 2.59503 2.60363 2.62027 2.62652 2.63700 2.64394 2.66211 2.67633 2.68229 2.69367 2.69954 2.70664 2.71911 2.72328 2.73374 2.75046 2.77038 2.77958 2.79374 2.82626 2.83365 2.86721 2.87529 2.90925 2.91841 2.93216 2.94976 2.95311 2.95610 2.96706 2.98259 3.01413 3.01521 3.04058 3.04909 3.06604 3.06959 3.08091 3.08684 3.09937 3.09988 3.10720 3.11247 3.12257 3.13278 3.13739 3.13854 3.14663 3.15447 3.16416 3.17547 3.18101 3.19479 3.20449 3.20878 3.21866 3.22950 3.23708 3.24979 3.25251 3.25995 3.26337 3.26931 3.27801 3.28200 3.28452 3.28768 3.29701 3.30989 3.32699 3.33185 3.34100 3.34764 3.36027 3.37011 3.42310 3.42661 3.43991 3.46897 3.48658 3.50102 3.52548 3.52729 3.53157 3.54237 3.54783 3.56200 3.58243 3.59170 3.59421 3.60645 3.61486 3.62389 3.63296 3.65520 3.65845 3.66579 3.67054 3.67665 3.70293 3.71810 3.72929 3.76740 3.78591 3.80459 3.82143 3.83236 3.83998 3.84154 3.84913 3.85496 3.85927 3.86609 3.87365 3.87891 3.88344 3.88994 3.90064 3.90500 3.91963 3.93165 3.93766 3.94468 3.95783 3.97108 3.99359 3.99699 3.99933 4.00765 4.00937 4.01847 4.02219 4.02516 4.03518 4.03630 4.04032 4.04864 4.05307 4.06463 4.07197 4.08375 4.09728 4.10027 4.11960 4.12628 4.13078 4.13761 4.14900 4.16171 4.17239 4.18444 4.20844 4.23850 4.24076 4.25919 4.27097 4.29551 4.30126 4.30786 4.31368 4.32966 4.35779 4.36145 4.36604 4.39622 4.40727 4.42533 4.43795 4.45370 4.46344 4.52516 4.54934 4.57200 4.61729 4.62626 4.70430 4.72987 4.74503 4.75857 4.77127 4.77584 4.78663 4.79674 4.81584 4.83673 4.84294 4.84767 4.85665 4.85842 4.86937 4.90652 4.96603 4.98322 4.99166 5.02047 5.04214 5.06254 5.07306 5.08051 5.09468 5.13723 5.15581 5.17332 5.19766 5.21795 5.23744 5.27867 5.30980 5.31850 5.35890 5.37371 5.38648 5.39992 5.41337 5.42579 5.43476 5.44194 5.44813 5.45833 5.46403 5.48149 5.50055 5.51652 5.53076 5.56041 5.61216 5.63620 5.66414 5.67392 5.68729 5.85864 5.90159 5.90982 5.95372 5.97626 6.01545 6.11847 6.15343 6.19086 6.23162 6.27704 6.34184 6.52936 6.60451 6.62372 6.67297 6.73365 6.76801 6.81793 6.85697 6.86497 6.86614 6.86855 6.90444 6.90704 6.90776 6.90997 6.91405 6.91641 6.91879 6.91922 6.91991 6.92065 6.92171 6.92302 6.92407 6.92445 6.92514 6.92561 6.92662 6.92703 6.92724 6.93021 6.93150 6.93463 6.93616 6.93817 6.98001 7.01868 7.03188 7.03596 7.04092 7.05303 7.06747 7.07102 7.07542 7.07598 7.08142 7.10736 7.12502 7.13160 7.13184 7.13438 7.13882 7.14165 7.16861 7.19796 7.20625 7.21000 7.22075 7.26218 7.32265 7.36240 7.39597 7.44838 7.45008 7.45276 7.45677 7.45777 7.46006 7.46270 7.46378 7.47748 7.61023 7.61213 7.61606 7.70356 7.70598 7.70720 7.70792 7.70883 7.71286 8.17654 8.35528 8.35819 8.36002 8.36284 8.37772 8.37861 8.38138 8.38193 8.39290 8.40313 8.43092 8.53453 8.53615 8.53744 8.53949 8.54145 8.54216 8.60730 8.61243 8.61889 8.76917 8.77421 8.77450 8.85683 8.85820 8.86027 8.86797 8.87085 8.87503 8.96105 8.96304 8.96534 9.01205 9.01506 9.01624 9.05764 9.06000 9.06082 9.08302 9.08918 9.10471 9.17155 9.17702 9.18172 9.18353 9.19821 9.20704 15.75814 16.27096 22.88931 22.91778 22.92658 23.39483 23.44141 23.47816 44.23006 44.26239 44.32933 57.26932 57.29229 57.30460 57.31061 57.32754 57.33437 57.36084 57.38723 57.40772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B H H 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 H -0.412879 0.039274 0.045915 0.697100 -0.311710 -0.322260 -0.313374 -0.038447 0.119663 0.120374 -0.077296 0.127276 0.124837 -0.092274 0.144409 0.132099 0.515160 0.507613 0.521642 -0.171429 -0.164780 -0.180323 -0.168555 -0.170329 -0.173683 -0.180756 -0.172464 -0.165398 0.020593 -0.00000 -0.7047 -1.5685 -1.7236 2.4347 -125.2043 -118.0071 -125.8342 6.0589 2.0068 9.5526 -2.1890 5.0081 -2.8190 6.0589 2.0068 9.5526 9.2755 16.5574 -73.1595 -12.6087 -5.9395 -11.8222 21.0532 23.4628 -22.8555 -1.1350 -4401.3769 -1977.5838 -1018.0290 45.3081 46.9670 -27.6328 60.3141 76.0110 68.1196 -1017.1688 -883.2717 -475.7798 13.8929 12.5795 -18.3515 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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) GINC-NODO02 CECILIA 2025-06-25T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1724.8285442 RMSD=3.597e-09 Dipole=0.7891243,0.4696389,-0.2725178 Quadrupole=7.8701837,-0.7903724,-7.0798113,5.1015979,-0.3434287,-0.9604062 PG=C01 [X(C6H9B1F9O3P1)] 0 0.1390362007 -1.3098162112 1.765327041 0 0.9867764673 -0.8627669281 2.5166489935 0 0.3918236551 -2.4076210372 1.2962586223 0 0.1533324166 -0.2010779811 0.258392544 0 -0.1878927638 1.3399969647 0.5630714411 0 1.5117252005 -0.0740680041 -0.6042248063 0 -0.8669726842 -0.5843589358 -0.9396686949 0 2.539988103 -1.0374130997 -0.5820528924 0 3.4902381091 -0.5146930615 -0.750101476 0 2.5843862443 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