Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF15 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0857,-.6138,-.2407;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8775,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3085;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8947,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8582,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141296/Gau-1788.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141296/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3744 1.4138 1.3901 1.5018 1.6265 1.1489 0.9641 0.9915 1.238 0.9617 0.9614 0.9626 0.9633 1.006 1.0299 1.033 1.4882 1.5691 1.4738 0.9631 0.961 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.8909 111.6755 108.7258 108.6142 105.9482 110.8396 113.1018 120.7615 114.9887 113.6314 163.5405 114.0864 110.2709 109.1197 107.0487 107.912 109.4549 120.8167 107.6405 114.9343 112.8059 107.0599 119.6085 115.3097 107.7635 120.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.3835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3091 171.8946 176.8698 179.4485 181.984 178.9683 177.6228 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 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 42.2756 -80.7981 160.0801 -176.7469 -34.3678 64.0135 -153.6074 -53.6314 88.7478 -1.1153 -88.3453 34.5181 129.9871 -107.1496 49.2994 -68.4263 -0.3171 125.592 123.993 -110.0979 109.6738 -21.852 -135.4712 93.003 37.3559 -95.3632 -77.5803 149.7006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 672.4312146047 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00181 0.00223 0.00309 0.00366 0.00505 0.00629 0.00823 0.01165 0.01481 0.01622 0.01926 0.02466 0.02734 0.02771 0.03039 0.03456 0.03594 0.04253 0.04493 0.05111 0.05295 0.05771 0.07157 0.07929 0.08690 0.10034 0.10770 0.11197 0.11574 0.12096 0.12621 0.13692 0.14076 0.14724 0.15907 0.16062 0.16212 0.16437 0.18352 0.19555 0.21190 0.24918 0.25467 0.28351 0.31296 0.39244 0.40104 0.42777 0.44084 0.46752 0.47254 0.49628 0.54571 0.54855 0.55009 0.55105 0.55159 0.55269 0.55293 0.57843 0.62631 0.74375 -4.60137826e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.62469 2.66155 2.68703 2.81613 3.31430 2.19228 1.82316 1.86001 2.34166 1.82759 1.81905 1.82706 1.82361 1.89386 1.93951 1.95230 2.85109 3.04315 2.80201 1.83064 1.82000 1.82014 1.94732 1.92244 1.90337 1.89011 1.87370 1.92646 2.03559 2.10226 2.00708 2.00367 2.63705 2.03254 1.88541 1.92276 1.84461 1.86920 1.89284 2.27071 1.91503 2.03020 1.95071 1.88962 2.22256 1.98353 1.91174 2.26285 3.06279 2.93551 2.84505 2.98644 3.11819 3.17227 3.08181 3.07704 0.70246 -1.41617 2.78692 -3.06055 -0.54390 1.11024 -2.65629 -0.94637 1.57028 0.15670 -1.56776 0.59627 2.23611 -1.88304 0.81169 -1.20398 0.02272 2.34550 2.19500 -1.76540 2.28268 -0.42697 -2.05674 1.51680 0.67119 -1.88742 -1.26448 2.46010 -0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00005 0.00003 -0.00008 -0.00016 -0.00001 -0.00001 -0.00003 -0.00007 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00012 -0.00030 -0.00025 -0.00001 -0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00037 -0.00022 0.00010 0.00008 0.00030 -0.00029 0.00038 -0.00005 -0.00005 0.00005 -0.00001 -0.00033 -0.00006 -0.00025 0.00004 -0.00005 -0.00009 0.00008 -0.00009 -0.00020 0.00016 0.00005 -0.00001 0.00018 0.00002 0.00004 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00045 0.00041 0.00045 0.00041 0.00046 0.00042 -0.00012 -0.00023 -0.00015 -0.00028 -0.00020 0.00005 0.00006 0.00008 -0.00007 -0.00004 -0.00020 -0.00179 0.00029 -0.00174 0.00033 -0.00010 0.00034 -0.00010 0.00034 0.00001 -0.00003 0.00006 0.00006 0.00041 0.00011 -0.00000 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00006 0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00000 -0.00001 0.00018 0.00008 -0.00003 0.00001 -0.00022 0.00003 -0.00003 0.00005 0.00006 -0.00002 -0.00003 -0.00003 -0.00005 -0.00001 -0.00000 0.00004 0.00008 -0.00001 0.00003 0.00003 -0.00010 -0.00004 -0.00004 -0.00006 -0.00001 0.00006 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00005 0.00015 0.00001 0.00011 -0.00001 0.00009 0.00009 -0.00006 -0.00003 -0.00010 -0.00007 -0.00015 -0.00013 -0.00002 0.00015 0.00002 0.00019 -0.00002 0.00023 -0.00005 0.00020 0.00015 0.00003 0.00011 -0.00000 0.00001 -0.00007 0.00008 -0.00003 0.00025 0.00009 -0.00001 -0.00003 -0.00011 -0.00001 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00006 -0.00008 -0.00034 -0.00019 0.00002 0.00000 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00006 -0.00004 -0.00020 -0.00014 0.00007 0.00009 0.00009 -0.00026 0.00035 -0.00000 0.00001 0.00003 -0.00004 -0.00036 -0.00011 -0.00027 0.00004 -0.00000 -0.00000 0.00007 -0.00005 -0.00018 0.00006 0.00000 -0.00005 0.00012 0.00002 0.00010 -0.00006 -0.00003 -0.00006 -0.00002 -0.00000 0.00050 0.00056 0.00046 0.00052 0.00045 0.00051 -0.00003 -0.00029 -0.00017 -0.00038 -0.00026 -0.00010 -0.00007 0.00006 0.00008 -0.00002 -0.00001 -0.00181 0.00052 -0.00179 0.00053 0.00004 0.00037 0.00001 0.00034 2.62470 2.66148 2.68711 2.81610 3.31456 2.19237 1.82315 1.85998 2.34155 1.82757 1.81906 1.82706 1.82361 1.89389 1.93954 1.95236 2.85101 3.04282 2.80182 1.83065 1.82001 1.82015 1.94732 1.92241 1.90339 1.89010 1.87376 1.92642 2.03539 2.10212 2.00715 2.00376 2.63713 2.03227 1.88576 1.92275 1.84462 1.86923 1.89280 2.27035 1.91493 2.02994 1.95075 1.88962 2.22255 1.98360 1.91168 2.26267 3.06285 2.93552 2.84500 2.98656 3.11821 3.17237 3.08175 3.07701 0.70239 -1.41618 2.78692 -3.06005 -0.54334 1.11070 -2.65578 -0.94592 1.57079 0.15667 -1.56805 0.59609 2.23574 -1.88330 0.81159 -1.20405 0.02278 2.34558 2.19499 -1.76540 2.28088 -0.42645 -2.05853 1.51733 0.67123 -1.88705 -1.26446 2.46044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.001234 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.212557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3889 1.4084 1.4219 1.4902 1.7539 1.1601 0.9648 0.9843 1.2392 0.9671 0.9626 0.9668 0.965 1.0022 1.0263 1.0331 1.5087 1.6104 1.4828 0.9687 0.9631 0.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.5731 110.1477 109.055 108.2953 107.355 110.3778 116.6306 120.4509 114.9971 114.802 151.0916 116.4557 108.0261 110.1658 105.6885 107.0975 108.4517 130.1022 109.7233 116.322 111.7673 108.2674 127.3431 113.6478 109.5346 129.6515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 1 1 8 1 1 -1 -1 -1 -1 -2 -2 -2 175.4847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1925 163.0092 171.1103 178.6592 181.7577 176.5747 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 40.2477 -81.1403 159.6789 -175.3569 -31.1634 63.6121 -152.1944 -54.2231 89.9704 8.9782 -89.826 34.1637 128.1199 -107.8903 46.5063 -68.9832 1.3018 134.3875 125.7645 -101.1498 130.788 -24.4634 -117.8427 86.906 38.4561 -108.1412 -72.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0203117467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0857,-.6138,-.2406;-1.0526,-1.2992,.1109;-.2367,.5919,-.9048;.8677,-.3138,.8688;.8575,-1.4371,-1.2315;-1.4772,1.3876,-.2167;1.8774,-1.0816,-1.623;3.3743,.4699,.7845;-1.1446,1.9862,3.3084;-3.7506,-.92,-.1195;2.9913,-.6857,-1.9906;2.9686,-.1081,-2.7612;-2.2277,1.6482,.3765;-1.8948,1.5489,1.346;3.4588,-.211,-1.2368;-3.0067,.9902,.2112;-1.352,1.2686,2.7031;-.6175,.646,2.726;3.9976,.5019,.0529;4.8583,.2595,.405;-4.0624,-.0195,.0163;-4.7881,.1351,-.5954;.8062,-2.3903,-1.0967; 0.000000 1.374394 0.000000 1.413765 2.296399 0.000000 1.390052 2.287460 2.277179 0.000000 1.501781 2.338714 2.328269 2.381785 0.000000 2.539419 2.739733 1.626484 3.093776 3.802561 0.000000 2.310865 3.411557 2.790359 2.796035 1.148852 4.396397 0.000000 3.611144 4.814611 3.988510 2.627655 3.746345 5.038052 3.231665 0.000000 4.568308 4.585403 4.529875 3.910419 6.028128 3.591033 6.546982 5.393527 0.000000 3.850359 2.734259 3.905058 4.761539 4.768478 3.240690 5.827613 7.315252 5.194951 0.000000 3.392690 4.598472 3.637522 3.581083 2.386209 5.235769 1.238003 3.030385 7.233594 7.000652 0.000000 3.862713 5.083113 3.769732 4.199196 2.926255 5.336467 1.853097 3.615376 7.625374 7.265370 0.963287 0.000000 3.293804 3.184079 2.592593 3.697710 4.650072 0.991474 5.319960 5.739100 3.143789 3.026643 6.187778 6.319210 0.000000 3.334175 3.216525 2.954850 3.365760 4.809839 1.625561 5.473923 5.407625 2.145911 3.418639 6.324571 6.577851 1.029893 0.000000 3.540118 4.832470 3.796301 3.340334 2.875736 5.287787 1.845991 2.134578 6.832164 7.329797 1.006004 1.604616 6.196442 6.199097 0.000000 3.512758 3.011610 3.012724 4.140444 4.785900 1.637071 5.613457 6.427753 3.748620 2.076436 6.605471 6.763566 1.032962 1.684146 6.733623 0.000000 3.778326 3.660917 3.836468 3.285674 5.261514 2.924856 5.887894 5.163003 0.961428 4.302349 6.686867 7.100842 2.514703 1.488169 6.391827 3.004165 0.000000 3.298862 3.288062 3.651126 2.564452 4.709220 3.154114 5.303112 4.442441 1.553443 4.512769 6.086348 6.598429 3.019449 2.085849 5.749325 3.485791 0.963130 0.000000 4.078503 5.362050 4.342229 3.335810 3.907638 5.552572 3.132281 0.961653 6.264521 7.879460 2.568832 3.057828 6.338233 6.122763 1.569054 7.023044 6.019081 5.335343 0.000000 4.894583 6.119945 5.271137 4.058153 4.643534 6.465097 3.846603 1.546096 6.888114 8.705068 3.180813 3.705491 7.220804 6.939099 2.208000 7.901152 6.698248 5.959939 0.960951 0.000000 4.198304 3.271943 3.982210 5.011866 5.269927 2.952470 6.252765 7.492273 4.834681 0.962562 7.363875 7.560310 2.505395 2.987746 7.627280 1.473805 4.027933 4.433088 8.076941 8.933473 0.000000 4.943739 4.063290 4.584709 5.859444 5.894874 3.560048 6.853178 8.285004 5.651659 1.554365 7.946082 8.057146 3.128860 3.760243 8.279066 2.134336 4.896084 5.355951 8.817249 9.698901 0.961627 0.000000 2.099548 2.470624 3.165141 2.859867 0.964098 4.501198 1.771247 4.279649 6.508837 4.886793 2.912004 3.557409 5.261598 5.364638 3.435892 5.260822 5.699476 5.085215 4.457822 5.069151 5.528344 6.158331 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2477,-.4988,-.3779;.8275,-.9378,-1.1129;.0671,-.4558,.9997;-.6611,.7665,-.7783;-1.3641,-1.4939,-.5152;1.5479,.1475,1.2974;-2.3859,-1.3018,-.0265;-2.958,1.8765,-.1482;2.2349,3.3324,-.2125;3.3985,-1.7156,-.6017;-3.4852,-1.0409,.4796;-3.5776,-1.3351,1.3922;2.4568,.5304,1.1955;2.376,1.3341,.5566;-3.6648,-.0522,.4323;3.0591,-.191,.7666;2.1687,2.4047,-.456;1.3811,2.3014,-1.0007;-3.7379,1.5074,.2764;-4.5038,1.9071,-.1444;3.8654,-1.2101,.0714;4.4221,-1.8208,.5633;-1.4221,-1.9248,-1.3757; 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0.000000 1.388927 0.000000 1.408434 2.313300 0.000000 1.421913 2.304659 2.294092 0.000000 1.490230 2.345505 2.335943 2.391299 0.000000 2.697063 2.890251 1.753854 3.256249 3.953283 0.000000 2.306287 3.427831 2.802458 2.800004 1.160105 4.544205 0.000000 3.139570 4.293937 3.617520 2.068091 3.380917 4.766341 3.009673 0.000000 4.370788 4.447661 4.423587 3.566642 5.778049 3.697067 6.259719 4.568221 0.000000 3.331838 2.118706 3.596279 4.181950 4.290754 3.139556 5.384725 6.233133 4.915205 0.000000 3.379922 4.607166 3.649814 3.553797 2.397242 5.370179 1.239156 2.986576 6.888620 6.572014 0.000000 3.897971 5.148221 3.840346 4.212656 2.977563 5.514870 1.879422 3.637910 7.365906 6.978482 0.965012 0.000000 3.342122 3.225596 2.658411 3.723239 4.709991 0.984276 5.387012 5.332585 3.272864 2.979232 6.248400 6.450392 0.000000 3.290500 3.232967 2.892378 3.275026 4.760134 1.602658 5.401578 4.826640 2.252526 3.301076 6.217868 6.529284 1.026343 0.000000 3.471894 4.775418 3.756869 3.245904 2.839587 5.365571 1.818920 2.164183 6.387571 6.792198 1.002185 1.613205 6.185741 6.010702 0.000000 3.433402 2.903362 3.010736 4.017047 4.740847 1.622972 5.588980 5.854663 3.777253 2.069642 6.586506 6.843189 1.033113 1.670899 6.628759 0.000000 3.479409 3.521316 3.543565 2.851518 4.924223 2.866096 5.483614 4.178496 0.962598 4.056639 6.208474 6.680076 2.521830 1.508731 5.810613 2.981583 0.000000 2.902057 3.127266 3.241541 2.007677 4.251009 3.081582 4.753997 3.316070 1.579377 4.152260 5.450342 6.004942 3.017070 2.123880 5.015953 3.426969 0.968732 0.000000 3.739382 4.996541 4.070694 2.898282 3.679498 5.358087 3.005281 0.967117 5.434932 6.976640 2.584365 3.135883 6.016896 5.596934 1.610366 6.578598 5.057377 4.234692 0.000000 4.597206 5.785437 5.002080 3.616049 4.521342 6.215712 3.838329 1.564226 5.847927 7.773791 3.308793 3.859750 6.815203 6.308189 2.324311 7.389163 5.597964 4.759755 0.963104 0.000000 3.853429 2.824299 3.826505 4.609609 4.960742 2.909713 5.989028 6.624666 4.712779 0.966839 7.124769 7.462573 2.507317 2.945415 7.290296 1.482759 3.918609 4.233502 7.379658 8.182746 0.000000 4.705013 3.635270 4.620482 5.545072 5.696328 3.667971 6.741945 7.561137 5.568867 1.576468 7.894558 8.189368 3.246360 3.789000 8.127304 2.224623 4.820249 5.182985 8.296215 9.114443 0.963176 0.000000 2.089660 2.460173 3.166161 2.875189 0.964777 4.644348 1.793222 3.914361 6.242562 4.348457 2.936635 3.610017 5.305256 5.323591 3.417736 5.183251 5.395647 4.690302 4.242875 4.981879 5.146211 5.827385 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,-.5731,-.2529;.8816,-1.048,-.9678;.0864,-.4386,1.1173;-.6064,.6985,-.7508;-1.3309,-1.5485,-.3714;1.6722,.1931,1.5198;-2.3698,-1.309,.086;-2.4161,1.6526,-.4482;1.8559,3.2688,-.5233;2.9395,-1.5182,-.7872;-3.4764,-.9645,.5245;-3.665,-1.1932,1.4429;2.5263,.6071,1.2593;2.2792,1.3854,.6375;-3.57,.0239,.3884;3.0498,-.0953,.7116;1.7073,2.3266,-.3936;.8562,2.0736,-.7811;-3.2767,1.5543,-.0179;-3.8887,2.1794,-.4207;3.6072,-1.0966,-.2292;4.3582,-1.69,-.1215;-1.3576,-2.04,-1.2011; 1.3471201 0.5187920 0.4374884 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.57892760e-01 3.78099826e-01 5.17266872e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003707753 -0.003121375 -0.004002756 -0.007768348 -0.002836944 0.002325524 -0.000810949 0.005451173 -0.003716377 0.004577783 0.001979065 0.005956174 -0.000379640 -0.001838354 -0.000551086 -0.000488480 0.000652214 -0.000186182 -0.002142054 -0.000255861 0.001253155 -0.003104190 0.000306589 0.003391779 0.000025389 0.001996364 0.002787916 0.001266159 -0.003541737 0.000127529 0.002316266 0.000837017 -0.000701492 0.000650231 0.000681758 -0.001960543 -0.000027460 -0.000380680 0.000424780 -0.000927110 0.000313743 -0.002028631 -0.000201815 -0.000220335 -0.001365931 0.001503797 0.001530399 0.000525149 -0.000932744 0.000343104 -0.001026584 0.003095497 -0.003025937 -0.000218054 -0.000350142 -0.000159170 -0.002054813 0.003515320 0.000152019 0.001507455 0.000635652 0.001124693 0.000297326 -0.003185894 0.000212648 -0.001251223 -0.000975020 -0.000200395 0.000466884 0.007768348 0.002264586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901033758362 -783.901034467986 -0.000000709623 -783.901034472354 -0.000000004369 -783.901034474698 -0.000000002343 -783.901034475147 -0.000000000449 -783.901034475143 0.000000000004 -783.901034475 6 7.815345847465e+02 -3.225325919585e+03 9.702795746829e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9462.900S Wed Jun 28 10:33:22 2023 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 B F F F O H H H H H O H O H H H O H O H O H H 0.920508 -0.367619 -0.390624 -0.390140 -0.771016 0.352425 0.588174 0.309274 0.323578 0.319222 -0.644777 0.315056 -0.557709 0.476670 0.466629 0.511447 -0.587516 0.322776 -0.586009 0.316490 -0.582807 0.323932 0.332036 1.00000 -24.80005 -24.79918 -24.79474 -19.34654 -19.31742 -19.31271 -19.30034 -19.29883 -19.28548 -7.02012 -1.35691 -1.31329 -1.31069 -1.25281 -1.22362 -1.19383 -1.18931 -1.18500 -1.17172 -0.75681 -0.74967 -0.74883 -0.73880 -0.72659 -0.71445 -0.71380 -0.70194 -0.68240 -0.65878 -0.65206 -0.61184 -0.59934 -0.57377 -0.56822 -0.56358 -0.56121 -0.55099 -0.54803 -0.53916 -0.53229 -0.52300 -0.51436 -0.50355 -0.49586 -0.49102 -0.47966 -0.14378 -0.12349 -0.11555 -0.09634 -0.08754 -0.06762 -0.04292 -0.03987 -0.03281 -0.01595 -0.00656 -0.00270 0.00288 0.01098 0.01275 0.01839 0.02535 0.03379 0.03760 0.04578 0.04947 0.05493 0.06142 0.06502 0.07543 0.07839 0.08444 0.08901 0.09401 0.10452 0.11131 0.11814 0.12671 0.13020 0.13287 0.13814 0.14202 0.14610 0.15530 0.16942 0.18072 0.18412 0.19255 0.20415 0.20697 0.21818 0.22254 0.24953 0.26600 0.28293 0.29521 0.30401 0.32071 0.33435 0.34942 0.35692 0.36289 0.36860 0.36929 0.37459 0.38864 0.39533 0.40143 0.41552 0.41991 0.43516 0.44720 0.45249 0.46560 0.48446 0.49286 0.50911 0.52584 0.60501 0.73857 0.76670 0.77790 0.80866 0.81634 0.81882 0.82573 0.83582 0.85209 0.85689 0.86764 0.87235 0.87722 0.88441 0.90011 0.90422 0.91791 0.93173 0.94882 1.03515 1.05790 1.05969 1.10116 1.11045 1.11403 1.14069 1.14517 1.17019 1.18001 1.19711 1.20587 1.22336 1.23392 1.24105 1.24200 1.26596 1.27265 1.28541 1.29029 1.29478 1.31099 1.31984 1.33290 1.35073 1.35765 1.36584 1.40472 1.40895 1.41924 1.43367 1.45200 1.48539 1.49661 1.53143 1.56229 1.56641 1.58470 1.61427 1.65864 1.70947 1.71650 1.76884 1.80359 1.80725 1.84489 1.85346 1.86475 1.87358 1.89516 1.90509 1.95351 1.97758 2.00218 2.02752 2.05524 2.07008 2.09350 2.10693 2.15938 2.16344 2.18037 2.22924 2.26123 2.30821 2.31769 2.34374 2.39247 2.47437 2.49329 2.50152 2.51126 2.54130 2.58836 2.60512 2.68982 2.69980 2.93329 2.93904 2.97323 2.98024 2.98336 2.99005 3.00643 3.01072 3.07492 3.09809 3.11711 3.13558 3.13636 3.15639 3.18905 3.19854 3.31619 3.44088 3.49126 3.55551 3.56202 3.56470 3.62589 3.62846 3.65482 3.65933 3.66375 3.66549 3.68057 3.68393 3.69564 3.71207 3.72036 3.73763 3.75584 3.76629 3.78241 3.80780 3.83495 3.94320 4.09189 4.10231 4.23636 4.50132 4.52854 4.78187 4.79182 4.80260 4.82985 4.87766 4.93827 5.09713 5.13146 5.20028 5.21527 5.34789 5.47193 5.48617 5.49622 5.51657 5.51892 5.63418 5.77747 6.16090 6.17282 6.25316 6.27420 6.32412 6.36236 6.41984 6.46999 6.48322 14.39267 49.69513 49.70531 49.73291 49.73595 49.74645 49.76532 66.68017 66.69824 66.70042 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 B F F F O H H H H H O H O H H H O H O H O H H 0.991615 -0.414425 -0.400218 -0.431124 -0.759019 0.334050 0.588937 0.310903 0.347919 0.332236 -0.623013 0.323169 -0.452019 0.454106 0.447164 0.479681 -0.643786 0.330455 -0.608309 0.325696 -0.614435 0.345173 0.335244 1.00000 -1.63994689e-01 2.77035103e-01 -2.12228605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4168 0.7042 -0.5394 0.9801 -8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598 23.0491 0.3733 -23.4224 -5.7260 -0.5543 -2.8598 5.3755 42.8287 2.6516 14.3463 -18.1857 14.5097 -16.0040 -9.2086 -24.5164 14.1204 -1134.4684 -386.0874 -218.6502 -295.4958 -57.6656 8.3947 -29.4155 -19.5111 -3.6201 -185.0556 -310.6853 -120.1703 -55.5344 0.7541 16.6292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9010345 4.229E-9 1.162E-5 18.0620478,-13.568039,-4.4940088,-0.4378047,-1.2133049,7.3742188 C01 [X(B1F3H13O6)] 0.2424447 -0.03905 0.2972866 -0.000029867 0.000031465 -0.000020203 0.000006189 -0.000000914 0.000003288 0.000014989 -0.000024135 0.000002615 0.000011920 0.000001023 0.000016524 -0.000003591 -0.000029891 0.000001791 -0.000015792 -0.000001818 -0.000000361 0.000024776 0.000015733 -0.000015475 0.000000024 0.000002043 0.000006515 0.000003805 0.000010150 0.000003727 -0.000007427 -0.000009250 -0.000001887 -0.000010581 -0.000008586 0.000017719 -0.000006634 -0.000003926 -0.000002537 0.000005926 0.000015301 -0.000004986 -0.000006686 0.000000945 0.000003216 0.000013515 0.000012528 0.000013481 0.000002400 0.000002855 0.000003505 -0.000013482 -0.000011698 -0.000008056 0.000009728 0.000001069 0.000003653 -0.000002792 -0.000014668 -0.000024137 0.000000259 0.000004570 0.000007251 0.000011243 0.000008637 0.000002954 -0.000005070 -0.000005289 -0.000004134 -0.000002849 0.000003853 -0.000004462 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.5361,-.3684;-1.1588,-1.204,-.0354;-.2544,.691,-1.0061;.7766,-.2741,.8019;.7948,-1.372,-1.3224;-1.5879,1.6348,-.3681;1.85,-1.037,-1.6691;2.7825,.219,.9021;-.8153,1.7804,3.2444;-3.2664,-.9915,.009;3.0013,-.6682,-1.9412;3.0978,-.0913,-2.7088;-2.276,1.8015,.3157;-1.7983,1.7062,1.2191;3.3864,-.2279,-1.1275;-2.9749,1.0451,.2339;-.9552,1.3218,2.4098;-.2112,.7266,2.235;3.5676,.3683,.3575;4.3444,.3018,.9229;-3.7882,-.1928,.1657;-4.6832,-.3227,-.1656;.6886,-2.3245,-1.2118; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF15 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.5361,-.3684;-1.1588,-1.204,-.0354;-.2544,.691,-1.0061;.7766,-.2741,.8019;.7948,-1.372,-1.3224;-1.5879,1.6348,-.3681;1.85,-1.037,-1.6691;2.7825,.219,.9021;-.8153,1.7804,3.2444;-3.2664,-.9915,.009;3.0013,-.6682,-1.9412;3.0978,-.0913,-2.7088;-2.276,1.8015,.3157;-1.7983,1.7062,1.2191;3.3864,-.2279,-1.1275;-2.9749,1.0451,.2339;-.9552,1.3218,2.4098;-.2112,.7266,2.235;3.5676,.3683,.3575;4.3444,.3018,.9229;-3.7882,-.1928,.1657;-4.6832,-.3227,-.1656;.6886,-2.3245,-1.2118; Optimization basicity/ CONF15 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF15/opt-b3lyp.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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3889 1.4084 1.4219 1.4902 1.7539 1.1601 0.9648 0.9843 1.2392 0.9671 0.9626 0.9668 0.965 1.0022 1.0263 1.0331 1.5087 1.6104 1.4828 0.9687 0.9631 0.9632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.5731 110.1477 109.055 108.2953 107.355 110.3778 116.6306 120.4509 114.9971 114.802 151.0916 116.4557 108.0261 110.1658 105.6885 107.0975 108.4517 130.1022 109.7233 116.322 111.7673 108.2674 127.3431 113.6478 109.5346 129.6515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.4847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1925 163.0092 171.1103 178.6592 181.7577 176.5747 176.3014 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 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 40.2477 -81.1403 159.6789 -175.3569 -31.1634 63.6121 -152.1944 -54.2231 89.9704 8.9782 -89.826 34.1637 128.1199 -107.8903 46.5063 -68.9832 1.3018 134.3875 125.7645 -101.1498 130.788 -24.4634 -117.8427 86.906 38.4561 -108.1412 -72.4492 140.9535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00069 0.00089 0.00103 0.00115 0.00221 0.00279 0.00329 0.00384 0.00525 0.00870 0.00985 0.01133 0.01191 0.01921 0.02114 0.02276 0.02629 0.02752 0.02805 0.03096 0.03204 0.03462 0.03659 0.04051 0.04222 0.04443 0.04823 0.05118 0.06077 0.06174 0.07352 0.07822 0.08289 0.08769 0.09153 0.09570 0.09699 0.10273 0.11843 0.14267 0.14948 0.18590 0.23122 0.25419 0.26545 0.28502 0.29604 0.36011 0.37310 0.39710 0.41304 0.43083 0.45615 0.51226 0.51876 0.52185 0.52978 0.53049 0.53808 0.53813 0.54002 0.65032 Angle between quadratic step and forces= 78.87 degrees. 1 2 3 0.00564800 0.00003346 0.00000000 0.00003599 0.00001802 0.00001802 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.62469 2.66155 2.68703 2.81613 3.31430 2.19228 1.82316 1.86001 2.34166 1.82759 1.81905 1.82706 1.82361 1.89386 1.93951 1.95230 2.85109 3.04315 2.80201 1.83064 1.82000 1.82014 1.94732 1.92244 1.90337 1.89011 1.87370 1.92646 2.03559 2.10226 2.00708 2.00367 2.63705 2.03254 1.88541 1.92276 1.84461 1.86920 1.89284 2.27071 1.91503 2.03020 1.95071 1.88962 2.22256 1.98353 1.91174 2.26285 3.06279 2.93551 2.84505 2.98644 3.11819 3.17227 3.08181 3.07704 0.70246 -1.41617 2.78692 -3.06055 -0.54390 1.11024 -2.65629 -0.94637 1.57028 0.15670 -1.56776 0.59627 2.23611 -1.88304 0.81169 -1.20398 0.02272 2.34550 2.19500 -1.76540 2.28268 -0.42697 -2.05674 1.51680 0.67119 -1.88742 -1.26448 2.46010 -0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00005 0.00000 0.00067 -0.00060 0.00056 0.00305 -0.00007 -0.00003 -0.00370 0.00007 0.00010 -0.00005 0.00004 0.00048 0.00052 -0.00024 -0.00109 -0.00274 0.00065 0.00017 0.00001 -0.00001 -0.00015 -0.00019 0.00028 -0.00040 0.00060 -0.00012 -0.00047 0.00095 -0.00012 0.00090 -0.00008 -0.00090 -0.00004 0.00038 0.00002 -0.00002 -0.00019 -0.00487 -0.00071 -0.00279 -0.00050 0.00017 0.00019 0.00094 0.00001 0.00099 -0.00013 0.00119 0.00019 -0.00022 0.00001 0.00149 0.00006 0.00014 -0.00236 -0.00176 -0.00173 0.00362 0.00675 0.00329 0.00642 0.00349 0.00662 0.00560 0.00124 0.00102 -0.00145 -0.00167 -0.00500 -0.00477 -0.00135 -0.00171 -0.00229 -0.00265 -0.02078 0.00544 -0.02067 0.00555 0.00151 -0.00266 0.00162 -0.00254 0.00005 0.00000 0.00067 -0.00060 0.00056 0.00305 -0.00007 -0.00003 -0.00370 0.00007 0.00010 -0.00005 0.00004 0.00048 0.00052 -0.00024 -0.00109 -0.00274 0.00065 0.00017 0.00001 -0.00001 -0.00015 -0.00019 0.00028 -0.00040 0.00060 -0.00012 -0.00047 0.00095 -0.00012 0.00090 -0.00007 -0.00090 -0.00004 0.00038 0.00002 -0.00002 -0.00019 -0.00496 -0.00081 -0.00289 -0.00050 0.00017 0.00019 0.00094 0.00000 0.00098 -0.00013 0.00119 0.00019 -0.00022 0.00001 0.00147 0.00006 0.00014 -0.00236 -0.00176 -0.00173 0.00362 0.00675 0.00329 0.00642 0.00349 0.00662 0.00560 0.00124 0.00102 -0.00145 -0.00167 -0.00500 -0.00477 -0.00135 -0.00171 -0.00229 -0.00265 -0.02077 0.00542 -0.02065 0.00554 0.00151 -0.00266 0.00162 -0.00254 2.62474 2.66156 2.68769 2.81553 3.31486 2.19533 1.82309 1.85998 2.33797 1.82765 1.81914 1.82701 1.82365 1.89433 1.94002 1.95206 2.85000 3.04041 2.80266 1.83081 1.82002 1.82013 1.94717 1.92225 1.90365 1.88971 1.87429 1.92633 2.03512 2.10322 2.00696 2.00457 2.63697 2.03163 1.88537 1.92314 1.84463 1.86918 1.89264 2.26575 1.91422 2.02732 1.95020 1.88979 2.22275 1.98447 1.91174 2.26383 3.06265 2.93670 2.84524 2.98621 3.11820 3.17374 3.08187 3.07718 0.70010 -1.41792 2.78520 -3.05693 -0.53715 1.11353 -2.64987 -0.94288 1.57690 0.16230 -1.56652 0.59729 2.23466 -1.88471 0.80669 -1.20876 0.02137 2.34379 2.19271 -1.76805 2.26191 -0.42155 -2.07739 1.52233 0.67269 -1.89008 -1.26286 2.45756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.018392 0.005659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.241129e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 689.6323595481 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216338675 0.000000 1.388927 0.000000 1.408434 2.313300 0.000000 1.421913 2.304659 2.294092 0.000000 1.490230 2.345505 2.335943 2.391299 0.000000 2.697063 2.890251 1.753854 3.256249 3.953283 0.000000 2.306287 3.427831 2.802458 2.800004 1.160105 4.544205 0.000000 3.139570 4.293937 3.617520 2.068091 3.380917 4.766341 3.009673 0.000000 4.370788 4.447661 4.423587 3.566642 5.778049 3.697067 6.259719 4.568221 0.000000 3.331838 2.118706 3.596279 4.181950 4.290754 3.139556 5.384725 6.233133 4.915205 0.000000 3.379922 4.607166 3.649814 3.553797 2.397242 5.370179 1.239156 2.986576 6.888620 6.572014 0.000000 3.897971 5.148221 3.840346 4.212656 2.977563 5.514870 1.879422 3.637910 7.365906 6.978482 0.965012 0.000000 3.342122 3.225596 2.658411 3.723239 4.709991 0.984276 5.387012 5.332585 3.272864 2.979232 6.248400 6.450392 0.000000 3.290500 3.232967 2.892378 3.275026 4.760134 1.602658 5.401578 4.826640 2.252526 3.301076 6.217868 6.529284 1.026343 0.000000 3.471894 4.775418 3.756869 3.245904 2.839587 5.365571 1.818920 2.164183 6.387571 6.792198 1.002185 1.613205 6.185741 6.010702 0.000000 3.433402 2.903362 3.010736 4.017047 4.740847 1.622972 5.588980 5.854663 3.777253 2.069642 6.586506 6.843189 1.033113 1.670899 6.628759 0.000000 3.479409 3.521316 3.543565 2.851518 4.924223 2.866096 5.483614 4.178496 0.962598 4.056639 6.208474 6.680076 2.521830 1.508731 5.810613 2.981583 0.000000 2.902057 3.127266 3.241541 2.007677 4.251009 3.081582 4.753997 3.316070 1.579377 4.152260 5.450342 6.004942 3.017070 2.123880 5.015953 3.426969 0.968732 0.000000 3.739382 4.996541 4.070694 2.898282 3.679498 5.358087 3.005281 0.967117 5.434932 6.976640 2.584365 3.135883 6.016896 5.596934 1.610366 6.578598 5.057377 4.234692 0.000000 4.597206 5.785437 5.002080 3.616049 4.521342 6.215712 3.838329 1.564226 5.847927 7.773791 3.308793 3.859750 6.815203 6.308189 2.324311 7.389163 5.597964 4.759755 0.963104 0.000000 3.853429 2.824299 3.826505 4.609609 4.960742 2.909713 5.989028 6.624666 4.712779 0.966839 7.124769 7.462573 2.507317 2.945415 7.290296 1.482759 3.918609 4.233502 7.379658 8.182746 0.000000 4.705013 3.635270 4.620482 5.545072 5.696328 3.667971 6.741945 7.561137 5.568867 1.576468 7.894558 8.189368 3.246360 3.789000 8.127304 2.224623 4.820249 5.182985 8.296215 9.114443 0.963176 0.000000 2.089660 2.460173 3.166161 2.875189 0.964777 4.644348 1.793222 3.914361 6.242562 4.348457 2.936635 3.610017 5.305256 5.323591 3.417736 5.183251 5.395647 4.690302 4.242875 4.981879 5.146211 5.827385 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,-.5731,-.2529;.8816,-1.048,-.9678;.0864,-.4386,1.1173;-.6064,.6985,-.7508;-1.3309,-1.5485,-.3714;1.6722,.1931,1.5198;-2.3698,-1.309,.086;-2.4161,1.6526,-.4482;1.8559,3.2688,-.5233;2.9395,-1.5182,-.7872;-3.4764,-.9645,.5245;-3.665,-1.1932,1.4429;2.5263,.6071,1.2593;2.2792,1.3854,.6375;-3.57,.0239,.3884;3.0498,-.0953,.7116;1.7073,2.3266,-.3936;.8562,2.0736,-.7811;-3.2767,1.5543,-.0179;-3.8887,2.1794,-.4207;3.6072,-1.0966,-.2292;4.3582,-1.69,-.1215;-1.3576,-2.04,-1.2011; 1.3471201 0.5187920 0.4374884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901034475159 -783.901034475 1 7.815345930255e+02 -3.225325902401e+03 9.702795492201e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.78D+01 9.52D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.00D+00 1.56D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.84D-02 1.64D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.01D-05 9.13D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.04D-08 2.25D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.00D-11 8.03D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.22D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.356 -2.590 64.088 -1.839 -0.485 54.875 76.220 -2.942 74.562 -1.813 -0.511 69.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3047.600S Wed Jun 28 10:39:55 2023 -24.80005 -24.79918 -24.79474 -19.34654 -19.31742 -19.31271 -19.30034 -19.29883 -19.28548 -7.02012 -1.35691 -1.31329 -1.31069 -1.25281 -1.22362 -1.19383 -1.18931 -1.18500 -1.17172 -0.75681 -0.74967 -0.74883 -0.73880 -0.72659 -0.71445 -0.71380 -0.70194 -0.68240 -0.65878 -0.65206 -0.61184 -0.59934 -0.57377 -0.56822 -0.56358 -0.56121 -0.55099 -0.54803 -0.53916 -0.53229 -0.52300 -0.51436 -0.50355 -0.49586 -0.49102 -0.47966 -0.14378 -0.12349 -0.11555 -0.09634 -0.08754 -0.06762 -0.04292 -0.03987 -0.03281 -0.01595 -0.00656 -0.00270 0.00288 0.01098 0.01275 0.01839 0.02535 0.03379 0.03760 0.04578 0.04947 0.05493 0.06142 0.06502 0.07543 0.07839 0.08444 0.08901 0.09401 0.10452 0.11131 0.11814 0.12671 0.13020 0.13287 0.13814 0.14202 0.14610 0.15530 0.16942 0.18072 0.18412 0.19255 0.20415 0.20697 0.21818 0.22254 0.24953 0.26600 0.28293 0.29521 0.30401 0.32071 0.33435 0.34942 0.35692 0.36289 0.36860 0.36929 0.37459 0.38864 0.39533 0.40143 0.41552 0.41991 0.43516 0.44720 0.45249 0.46560 0.48446 0.49286 0.50911 0.52584 0.60501 0.73857 0.76670 0.77790 0.80866 0.81634 0.81882 0.82573 0.83582 0.85209 0.85689 0.86764 0.87235 0.87722 0.88441 0.90011 0.90422 0.91791 0.93173 0.94882 1.03515 1.05790 1.05969 1.10116 1.11045 1.11403 1.14069 1.14517 1.17019 1.18001 1.19711 1.20587 1.22336 1.23392 1.24105 1.24200 1.26596 1.27265 1.28541 1.29029 1.29478 1.31099 1.31984 1.33290 1.35073 1.35765 1.36584 1.40472 1.40895 1.41924 1.43367 1.45200 1.48539 1.49661 1.53143 1.56229 1.56641 1.58470 1.61427 1.65864 1.70947 1.71650 1.76884 1.80359 1.80725 1.84489 1.85346 1.86475 1.87358 1.89516 1.90509 1.95351 1.97758 2.00218 2.02752 2.05524 2.07008 2.09350 2.10693 2.15938 2.16344 2.18037 2.22924 2.26123 2.30821 2.31769 2.34374 2.39247 2.47437 2.49329 2.50152 2.51126 2.54130 2.58836 2.60512 2.68982 2.69980 2.93329 2.93904 2.97323 2.98024 2.98336 2.99005 3.00643 3.01072 3.07492 3.09809 3.11711 3.13558 3.13636 3.15639 3.18905 3.19854 3.31619 3.44088 3.49126 3.55551 3.56202 3.56470 3.62589 3.62846 3.65482 3.65933 3.66375 3.66548 3.68057 3.68393 3.69564 3.71207 3.72036 3.73763 3.75584 3.76629 3.78241 3.80780 3.83495 3.94320 4.09189 4.10231 4.23636 4.50132 4.52854 4.78187 4.79182 4.80260 4.82985 4.87766 4.93827 5.09713 5.13146 5.20028 5.21527 5.34789 5.47193 5.48617 5.49622 5.51657 5.51892 5.63418 5.77747 6.16090 6.17282 6.25316 6.27420 6.32412 6.36236 6.41984 6.46999 6.48322 14.39267 49.69513 49.70531 49.73291 49.73595 49.74645 49.76532 66.68017 66.69824 66.70042 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 B F F F O H H H H H O H O H H H O H O H O H H 0.991614 -0.414425 -0.400218 -0.431124 -0.759019 0.334050 0.588937 0.310903 0.347919 0.332236 -0.623013 0.323169 -0.452019 0.454106 0.447164 0.479681 -0.643786 0.330455 -0.608309 0.325696 -0.614435 0.345173 0.335244 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.991614 -0.414425 -0.400218 -0.431124 0.165163 0.147319 0.815818 0.034588 0.028291 0.062974 1.00000 -1.63994800e-01 2.77035215e-01 -2.12229147e-01 6.93560956e+01 -2.58995748e+00 6.40884544e+01 -1.83929937e+00 -4.85089568e-01 5.48748717e+01 -2.5922 -0.6748 0.0006 0.0011 0.0014 4.4044 14.3542 33.2088 41.3792 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 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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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 689.6323595481 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216338675 0.000000 1.388927 0.000000 1.408434 2.313300 0.000000 1.421913 2.304659 2.294092 0.000000 1.490230 2.345505 2.335943 2.391299 0.000000 2.697063 2.890251 1.753854 3.256249 3.953283 0.000000 2.306287 3.427831 2.802458 2.800004 1.160105 4.544205 0.000000 3.139570 4.293937 3.617520 2.068091 3.380917 4.766341 3.009673 0.000000 4.370788 4.447661 4.423587 3.566642 5.778049 3.697067 6.259719 4.568221 0.000000 3.331838 2.118706 3.596279 4.181950 4.290754 3.139556 5.384725 6.233133 4.915205 0.000000 3.379922 4.607166 3.649814 3.553797 2.397242 5.370179 1.239156 2.986576 6.888620 6.572014 0.000000 3.897971 5.148221 3.840346 4.212656 2.977563 5.514870 1.879422 3.637910 7.365906 6.978482 0.965012 0.000000 3.342122 3.225596 2.658411 3.723239 4.709991 0.984276 5.387012 5.332585 3.272864 2.979232 6.248400 6.450392 0.000000 3.290500 3.232967 2.892378 3.275026 4.760134 1.602658 5.401578 4.826640 2.252526 3.301076 6.217868 6.529284 1.026343 0.000000 3.471894 4.775418 3.756869 3.245904 2.839587 5.365571 1.818920 2.164183 6.387571 6.792198 1.002185 1.613205 6.185741 6.010702 0.000000 3.433402 2.903362 3.010736 4.017047 4.740847 1.622972 5.588980 5.854663 3.777253 2.069642 6.586506 6.843189 1.033113 1.670899 6.628759 0.000000 3.479409 3.521316 3.543565 2.851518 4.924223 2.866096 5.483614 4.178496 0.962598 4.056639 6.208474 6.680076 2.521830 1.508731 5.810613 2.981583 0.000000 2.902057 3.127266 3.241541 2.007677 4.251009 3.081582 4.753997 3.316070 1.579377 4.152260 5.450342 6.004942 3.017070 2.123880 5.015953 3.426969 0.968732 0.000000 3.739382 4.996541 4.070694 2.898282 3.679498 5.358087 3.005281 0.967117 5.434932 6.976640 2.584365 3.135883 6.016896 5.596934 1.610366 6.578598 5.057377 4.234692 0.000000 4.597206 5.785437 5.002080 3.616049 4.521342 6.215712 3.838329 1.564226 5.847927 7.773791 3.308793 3.859750 6.815203 6.308189 2.324311 7.389163 5.597964 4.759755 0.963104 0.000000 3.853429 2.824299 3.826505 4.609609 4.960742 2.909713 5.989028 6.624666 4.712779 0.966839 7.124769 7.462573 2.507317 2.945415 7.290296 1.482759 3.918609 4.233502 7.379658 8.182746 0.000000 4.705013 3.635270 4.620482 5.545072 5.696328 3.667971 6.741945 7.561137 5.568867 1.576468 7.894558 8.189368 3.246360 3.789000 8.127304 2.224623 4.820249 5.182985 8.296215 9.114443 0.963176 0.000000 2.089660 2.460173 3.166161 2.875189 0.964777 4.644348 1.793222 3.914361 6.242562 4.348457 2.936635 3.610017 5.305256 5.323591 3.417736 5.183251 5.395647 4.690302 4.242875 4.981879 5.146211 5.827385 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,-.5731,-.2529;.8816,-1.048,-.9678;.0864,-.4386,1.1173;-.6064,.6985,-.7508;-1.3309,-1.5485,-.3714;1.6722,.1931,1.5198;-2.3698,-1.309,.086;-2.4161,1.6526,-.4482;1.8559,3.2688,-.5233;2.9395,-1.5182,-.7872;-3.4764,-.9645,.5245;-3.665,-1.1932,1.4429;2.5263,.6071,1.2593;2.2792,1.3854,.6375;-3.57,.0239,.3884;3.0498,-.0953,.7116;1.7073,2.3266,-.3936;.8562,2.0736,-.7811;-3.2767,1.5543,-.0179;-3.8887,2.1794,-.4207;3.6072,-1.0966,-.2292;4.3582,-1.69,-.1215;-1.3576,-2.04,-1.2011; 1.3471201 0.5187920 0.4374884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901034475135 -783.901034475 1 7.815345818587e+02 -3.225325901484e+03 9.702795594698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34.700S Wed Jun 28 10:40:00 2023 -24.80005 -24.79918 -24.79474 -19.34654 -19.31742 -19.31271 -19.30034 -19.29883 -19.28548 -7.02012 -1.35691 -1.31329 -1.31069 -1.25281 -1.22362 -1.19383 -1.18931 -1.18500 -1.17172 -0.75681 -0.74967 -0.74883 -0.73880 -0.72659 -0.71445 -0.71380 -0.70194 -0.68240 -0.65878 -0.65206 -0.61184 -0.59934 -0.57377 -0.56822 -0.56358 -0.56121 -0.55099 -0.54803 -0.53916 -0.53229 -0.52300 -0.51436 -0.50355 -0.49586 -0.49102 -0.47966 -0.14378 -0.12349 -0.11555 -0.09634 -0.08754 -0.06762 -0.04292 -0.03987 -0.03281 -0.01595 -0.00656 -0.00270 0.00288 0.01098 0.01275 0.01839 0.02535 0.03379 0.03760 0.04578 0.04947 0.05493 0.06142 0.06502 0.07543 0.07839 0.08444 0.08901 0.09401 0.10452 0.11131 0.11814 0.12671 0.13020 0.13287 0.13814 0.14202 0.14610 0.15530 0.16942 0.18072 0.18412 0.19255 0.20415 0.20697 0.21818 0.22254 0.24953 0.26600 0.28293 0.29521 0.30401 0.32071 0.33435 0.34942 0.35692 0.36289 0.36860 0.36929 0.37459 0.38864 0.39533 0.40143 0.41552 0.41991 0.43516 0.44720 0.45249 0.46560 0.48446 0.49286 0.50911 0.52584 0.60501 0.73857 0.76670 0.77790 0.80866 0.81634 0.81882 0.82573 0.83582 0.85209 0.85689 0.86764 0.87235 0.87722 0.88441 0.90011 0.90422 0.91791 0.93173 0.94882 1.03515 1.05790 1.05969 1.10116 1.11045 1.11403 1.14069 1.14517 1.17019 1.18001 1.19711 1.20587 1.22336 1.23392 1.24105 1.24200 1.26596 1.27265 1.28541 1.29029 1.29478 1.31099 1.31984 1.33290 1.35073 1.35765 1.36584 1.40472 1.40895 1.41924 1.43367 1.45200 1.48539 1.49661 1.53143 1.56229 1.56641 1.58470 1.61427 1.65864 1.70947 1.71650 1.76884 1.80359 1.80725 1.84489 1.85346 1.86475 1.87358 1.89516 1.90509 1.95351 1.97758 2.00218 2.02752 2.05524 2.07008 2.09350 2.10693 2.15938 2.16344 2.18037 2.22924 2.26123 2.30821 2.31769 2.34374 2.39247 2.47437 2.49329 2.50152 2.51126 2.54130 2.58836 2.60512 2.68982 2.69980 2.93329 2.93904 2.97323 2.98024 2.98336 2.99005 3.00643 3.01072 3.07492 3.09809 3.11711 3.13558 3.13636 3.15639 3.18905 3.19854 3.31619 3.44088 3.49126 3.55551 3.56202 3.56470 3.62589 3.62846 3.65482 3.65933 3.66375 3.66549 3.68057 3.68393 3.69564 3.71207 3.72036 3.73763 3.75584 3.76629 3.78241 3.80780 3.83495 3.94320 4.09189 4.10231 4.23636 4.50132 4.52854 4.78187 4.79182 4.80260 4.82985 4.87766 4.93827 5.09713 5.13146 5.20028 5.21527 5.34789 5.47193 5.48617 5.49622 5.51657 5.51892 5.63418 5.77747 6.16090 6.17282 6.25316 6.27420 6.32412 6.36236 6.41984 6.46999 6.48322 14.39267 49.69513 49.70531 49.73291 49.73595 49.74645 49.76532 66.68017 66.69824 66.70042 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 B F F F O H H H H H O H O H H H O H O H O H H 0.991615 -0.414425 -0.400218 -0.431124 -0.759019 0.334050 0.588937 0.310903 0.347919 0.332236 -0.623013 0.323169 -0.452019 0.454106 0.447164 0.479681 -0.643786 0.330455 -0.608309 0.325696 -0.614435 0.345173 0.335244 1.00000 -0.4168 0.7042 -0.5394 0.9801 -8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598 23.0491 0.3733 -23.4224 -5.7260 -0.5543 -2.8598 5.3755 42.8287 2.6516 14.3463 -18.1857 14.5097 -16.0040 -9.2086 -24.5164 14.1204 -1134.4684 -386.0875 -218.6502 -295.4958 -57.6656 8.3947 -29.4155 -19.5111 -3.6201 -185.0556 -310.6853 -120.1703 -55.5344 0.7541 16.6292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF15 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010345 RMSD=1.630e-09 Dipole=0.2424446,-0.0390499,0.2972865 Quadrupole=18.0620486,-13.5680395,-4.494009,-0.437805,-1.2133064,7.3742187 PG=C01 [X(B1F3H13O6)] 0 0.0125492953 -0.5361351823 -0.3683517029 0 -1.15883659 -1.2040320702 -0.0353532786 0 -0.2543615768 0.6909687093 -1.0060503973 0 0.7765506481 -0.2741205096 0.8018992603 0 0.7947988619 -1.371993289 -1.3224015082 0 -1.5878657761 1.6347678137 -0.3680735695 0 1.8499897484 -1.0369944214 -1.6690871709 0 2.7824987206 0.2189592796 0.9021257638 0 -0.8153079539 1.7803645869 3.2444409817 0 -3.2663881784 -0.9914870896 0.0089679961 0 3.0012745479 -0.6682279953 -1.9412296021 0 3.0977902967 -0.0913493352 -2.7087864857 0 -2.2759673277 1.8015078233 0.3156758119 0 -1.7983406367 1.7062021849 1.2190964658 0 3.3863814238 -0.2278938836 -1.1274891502 0 -2.9749334512 1.0451420458 0.2339412321 0 -0.9552409051 1.3217683309 2.4097532462 0 -0.2111755916 0.72656105 2.2350077438 0 3.5675830063 0.3682542937 0.3574527472 0 4.3443917132 0.3018002221 0.922891631 0 -3.7882180534 -0.192793647 0.1656853944 0 -4.6832457072 -0.3226919702 -0.1656161211 0 0.6885981577 -2.3245048239 -1.2117785808 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.5361,-.3684;-1.1588,-1.204,-.0354;-.2544,.691,-1.0061;.7766,-.2741,.8019;.7948,-1.372,-1.3224;-1.5879,1.6348,-.3681;1.85,-1.037,-1.6691;2.7825,.219,.9021;-.8153,1.7804,3.2444;-3.2664,-.9915,.009;3.0013,-.6682,-1.9412;3.0978,-.0913,-2.7088;-2.276,1.8015,.3157;-1.7983,1.7062,1.2191;3.3864,-.2279,-1.1275;-2.9749,1.0451,.2339;-.9552,1.3218,2.4098;-.2112,.7266,2.235;3.5676,.3683,.3575;4.3444,.3018,.9229;-3.7882,-.1928,.1657;-4.6832,-.3227,-.1656;.6886,-2.3245,-1.2118; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF15 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 689.6323595481 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216338675 0.000000 1.388927 0.000000 1.408434 2.313300 0.000000 1.421913 2.304659 2.294092 0.000000 1.490230 2.345505 2.335943 2.391299 0.000000 2.697063 2.890251 1.753854 3.256249 3.953283 0.000000 2.306287 3.427831 2.802458 2.800004 1.160105 4.544205 0.000000 3.139570 4.293937 3.617520 2.068091 3.380917 4.766341 3.009673 0.000000 4.370788 4.447661 4.423587 3.566642 5.778049 3.697067 6.259719 4.568221 0.000000 3.331838 2.118706 3.596279 4.181950 4.290754 3.139556 5.384725 6.233133 4.915205 0.000000 3.379922 4.607166 3.649814 3.553797 2.397242 5.370179 1.239156 2.986576 6.888620 6.572014 0.000000 3.897971 5.148221 3.840346 4.212656 2.977563 5.514870 1.879422 3.637910 7.365906 6.978482 0.965012 0.000000 3.342122 3.225596 2.658411 3.723239 4.709991 0.984276 5.387012 5.332585 3.272864 2.979232 6.248400 6.450392 0.000000 3.290500 3.232967 2.892378 3.275026 4.760134 1.602658 5.401578 4.826640 2.252526 3.301076 6.217868 6.529284 1.026343 0.000000 3.471894 4.775418 3.756869 3.245904 2.839587 5.365571 1.818920 2.164183 6.387571 6.792198 1.002185 1.613205 6.185741 6.010702 0.000000 3.433402 2.903362 3.010736 4.017047 4.740847 1.622972 5.588980 5.854663 3.777253 2.069642 6.586506 6.843189 1.033113 1.670899 6.628759 0.000000 3.479409 3.521316 3.543565 2.851518 4.924223 2.866096 5.483614 4.178496 0.962598 4.056639 6.208474 6.680076 2.521830 1.508731 5.810613 2.981583 0.000000 2.902057 3.127266 3.241541 2.007677 4.251009 3.081582 4.753997 3.316070 1.579377 4.152260 5.450342 6.004942 3.017070 2.123880 5.015953 3.426969 0.968732 0.000000 3.739382 4.996541 4.070694 2.898282 3.679498 5.358087 3.005281 0.967117 5.434932 6.976640 2.584365 3.135883 6.016896 5.596934 1.610366 6.578598 5.057377 4.234692 0.000000 4.597206 5.785437 5.002080 3.616049 4.521342 6.215712 3.838329 1.564226 5.847927 7.773791 3.308793 3.859750 6.815203 6.308189 2.324311 7.389163 5.597964 4.759755 0.963104 0.000000 3.853429 2.824299 3.826505 4.609609 4.960742 2.909713 5.989028 6.624666 4.712779 0.966839 7.124769 7.462573 2.507317 2.945415 7.290296 1.482759 3.918609 4.233502 7.379658 8.182746 0.000000 4.705013 3.635270 4.620482 5.545072 5.696328 3.667971 6.741945 7.561137 5.568867 1.576468 7.894558 8.189368 3.246360 3.789000 8.127304 2.224623 4.820249 5.182985 8.296215 9.114443 0.963176 0.000000 2.089660 2.460173 3.166161 2.875189 0.964777 4.644348 1.793222 3.914361 6.242562 4.348457 2.936635 3.610017 5.305256 5.323591 3.417736 5.183251 5.395647 4.690302 4.242875 4.981879 5.146211 5.827385 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,-.5731,-.2529;.8816,-1.048,-.9678;.0864,-.4386,1.1173;-.6064,.6985,-.7508;-1.3309,-1.5485,-.3714;1.6722,.1931,1.5198;-2.3698,-1.309,.086;-2.4161,1.6526,-.4482;1.8559,3.2688,-.5233;2.9395,-1.5182,-.7872;-3.4764,-.9645,.5245;-3.665,-1.1932,1.4429;2.5263,.6071,1.2593;2.2792,1.3854,.6375;-3.57,.0239,.3884;3.0498,-.0953,.7116;1.7073,2.3266,-.3936;.8562,2.0736,-.7811;-3.2767,1.5543,-.0179;-3.8887,2.1794,-.4207;3.6072,-1.0966,-.2292;4.3582,-1.69,-.1215;-1.3576,-2.04,-1.2011; 1.3471201 0.5187920 0.4374884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901034475135 -783.901034475 1 7.815345818587e+02 -3.225325901484e+03 9.702795594698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT938.400S Wed Jun 28 10:42:14 2023 -24.80005 -24.79918 -24.79474 -19.34654 -19.31742 -19.31271 -19.30034 -19.29883 -19.28548 -7.02012 -1.35691 -1.31329 -1.31069 -1.25281 -1.22362 -1.19383 -1.18931 -1.18500 -1.17172 -0.75681 -0.74967 -0.74883 -0.73880 -0.72659 -0.71445 -0.71380 -0.70194 -0.68240 -0.65878 -0.65206 -0.61184 -0.59934 -0.57377 -0.56822 -0.56358 -0.56121 -0.55099 -0.54803 -0.53916 -0.53229 -0.52300 -0.51436 -0.50355 -0.49586 -0.49102 -0.47966 -0.14378 -0.12349 -0.11555 -0.09634 -0.08754 -0.06762 -0.04292 -0.03987 -0.03281 -0.01595 -0.00656 -0.00270 0.00288 0.01098 0.01275 0.01839 0.02535 0.03379 0.03760 0.04578 0.04947 0.05493 0.06142 0.06502 0.07543 0.07839 0.08444 0.08901 0.09401 0.10452 0.11131 0.11814 0.12671 0.13020 0.13287 0.13814 0.14202 0.14610 0.15530 0.16942 0.18072 0.18412 0.19255 0.20415 0.20697 0.21818 0.22254 0.24953 0.26600 0.28293 0.29521 0.30401 0.32071 0.33435 0.34942 0.35692 0.36289 0.36860 0.36929 0.37459 0.38864 0.39533 0.40143 0.41552 0.41991 0.43516 0.44720 0.45249 0.46560 0.48446 0.49286 0.50911 0.52584 0.60501 0.73857 0.76670 0.77790 0.80866 0.81634 0.81882 0.82573 0.83582 0.85209 0.85689 0.86764 0.87235 0.87722 0.88441 0.90011 0.90422 0.91791 0.93173 0.94882 1.03515 1.05790 1.05969 1.10116 1.11045 1.11403 1.14069 1.14517 1.17019 1.18001 1.19711 1.20587 1.22336 1.23392 1.24105 1.24200 1.26596 1.27265 1.28541 1.29029 1.29478 1.31099 1.31984 1.33290 1.35073 1.35765 1.36584 1.40472 1.40895 1.41924 1.43367 1.45200 1.48539 1.49661 1.53143 1.56229 1.56641 1.58470 1.61427 1.65864 1.70947 1.71650 1.76884 1.80359 1.80725 1.84489 1.85346 1.86475 1.87358 1.89516 1.90509 1.95351 1.97758 2.00218 2.02752 2.05524 2.07008 2.09350 2.10693 2.15938 2.16344 2.18037 2.22924 2.26123 2.30821 2.31769 2.34374 2.39247 2.47437 2.49329 2.50152 2.51126 2.54130 2.58836 2.60512 2.68982 2.69980 2.93329 2.93904 2.97323 2.98024 2.98336 2.99005 3.00643 3.01072 3.07492 3.09809 3.11711 3.13558 3.13636 3.15639 3.18905 3.19854 3.31619 3.44088 3.49126 3.55551 3.56202 3.56470 3.62589 3.62846 3.65482 3.65933 3.66375 3.66549 3.68057 3.68393 3.69564 3.71207 3.72036 3.73763 3.75584 3.76629 3.78241 3.80780 3.83495 3.94320 4.09189 4.10231 4.23636 4.50132 4.52854 4.78187 4.79182 4.80260 4.82985 4.87766 4.93827 5.09713 5.13146 5.20028 5.21527 5.34789 5.47193 5.48617 5.49622 5.51657 5.51892 5.63418 5.77747 6.16090 6.17282 6.25316 6.27420 6.32412 6.36236 6.41984 6.46999 6.48322 14.39267 49.69513 49.70531 49.73291 49.73595 49.74645 49.76532 66.68017 66.69824 66.70042 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 B F F F O H H H H H O H O H H H O H O H O H H 0.991615 -0.414425 -0.400218 -0.431124 -0.759019 0.334050 0.588937 0.310903 0.347919 0.332236 -0.623013 0.323169 -0.452019 0.454106 0.447164 0.479681 -0.643786 0.330455 -0.608309 0.325696 -0.614435 0.345173 0.335244 1.00000 -0.4168 0.7042 -0.5394 0.9801 -8.0150 -30.6909 -54.4866 -5.7260 -0.5543 -2.8598 23.0491 0.3733 -23.4224 -5.7260 -0.5543 -2.8598 5.3755 42.8287 2.6516 14.3463 -18.1857 14.5097 -16.0040 -9.2086 -24.5164 14.1204 -1134.4684 -386.0875 -218.6502 -295.4958 -57.6656 8.3947 -29.4155 -19.5111 -3.6201 -185.0556 -310.6853 -120.1703 -55.5344 0.7541 16.6292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF15 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9010345 RMSD=1.630e-09 Dipole=0.2424446,-0.0390499,0.2972865 Quadrupole=18.0620486,-13.5680395,-4.494009,-0.437805,-1.2133064,7.3742187 PG=C01 [X(B1F3H13O6)] 0 0.0125492953 -0.5361351823 -0.3683517029 0 -1.15883659 -1.2040320702 -0.0353532786 0 -0.2543615768 0.6909687093 -1.0060503973 0 0.7765506481 -0.2741205096 0.8018992603 0 0.7947988619 -1.371993289 -1.3224015082 0 -1.5878657761 1.6347678137 -0.3680735695 0 1.8499897484 -1.0369944214 -1.6690871709 0 2.7824987206 0.2189592796 0.9021257638 0 -0.8153079539 1.7803645869 3.2444409817 0 -3.2663881784 -0.9914870896 0.0089679961 0 3.0012745479 -0.6682279953 -1.9412296021 0 3.0977902967 -0.0913493352 -2.7087864857 0 -2.2759673277 1.8015078233 0.3156758119 0 -1.7983406367 1.7062021849 1.2190964658 0 3.3863814238 -0.2278938836 -1.1274891502 0 -2.9749334512 1.0451420458 0.2339412321 0 -0.9552409051 1.3217683309 2.4097532462 0 -0.2111755916 0.72656105 2.2350077438 0 3.5675830063 0.3682542937 0.3574527472 0 4.3443917132 0.3018002221 0.922891631 0 -3.7882180534 -0.192793647 0.1656853944 0 -4.6832457072 -0.3226919702 -0.1656161211 0 0.6885981577 -2.3245048239 -1.2117785808 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.5361,-.3684;-1.1588,-1.204,-.0354;-.2544,.691,-1.0061;.7766,-.2741,.8019;.7948,-1.372,-1.3224;-1.5879,1.6348,-.3681;1.85,-1.037,-1.6691;2.7825,.219,.9021;-.8153,1.7804,3.2444;-3.2664,-.9915,.009;3.0013,-.6682,-1.9412;3.0978,-.0913,-2.7088;-2.276,1.8015,.3157;-1.7983,1.7062,1.2191;3.3864,-.2279,-1.1275;-2.9749,1.0451,.2339;-.9552,1.3218,2.4098;-.2112,.7266,2.235;3.5676,.3683,.3575;4.3444,.3018,.9229;-3.7882,-.1928,.1657;-4.6832,-.3227,-.1656;.6886,-2.3245,-1.2118; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF15 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 689.6323595481 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216338675 0.000000 1.388927 0.000000 1.408434 2.313300 0.000000 1.421913 2.304659 2.294092 0.000000 1.490230 2.345505 2.335943 2.391299 0.000000 2.697063 2.890251 1.753854 3.256249 3.953283 0.000000 2.306287 3.427831 2.802458 2.800004 1.160105 4.544205 0.000000 3.139570 4.293937 3.617520 2.068091 3.380917 4.766341 3.009673 0.000000 4.370788 4.447661 4.423587 3.566642 5.778049 3.697067 6.259719 4.568221 0.000000 3.331838 2.118706 3.596279 4.181950 4.290754 3.139556 5.384725 6.233133 4.915205 0.000000 3.379922 4.607166 3.649814 3.553797 2.397242 5.370179 1.239156 2.986576 6.888620 6.572014 0.000000 3.897971 5.148221 3.840346 4.212656 2.977563 5.514870 1.879422 3.637910 7.365906 6.978482 0.965012 0.000000 3.342122 3.225596 2.658411 3.723239 4.709991 0.984276 5.387012 5.332585 3.272864 2.979232 6.248400 6.450392 0.000000 3.290500 3.232967 2.892378 3.275026 4.760134 1.602658 5.401578 4.826640 2.252526 3.301076 6.217868 6.529284 1.026343 0.000000 3.471894 4.775418 3.756869 3.245904 2.839587 5.365571 1.818920 2.164183 6.387571 6.792198 1.002185 1.613205 6.185741 6.010702 0.000000 3.433402 2.903362 3.010736 4.017047 4.740847 1.622972 5.588980 5.854663 3.777253 2.069642 6.586506 6.843189 1.033113 1.670899 6.628759 0.000000 3.479409 3.521316 3.543565 2.851518 4.924223 2.866096 5.483614 4.178496 0.962598 4.056639 6.208474 6.680076 2.521830 1.508731 5.810613 2.981583 0.000000 2.902057 3.127266 3.241541 2.007677 4.251009 3.081582 4.753997 3.316070 1.579377 4.152260 5.450342 6.004942 3.017070 2.123880 5.015953 3.426969 0.968732 0.000000 3.739382 4.996541 4.070694 2.898282 3.679498 5.358087 3.005281 0.967117 5.434932 6.976640 2.584365 3.135883 6.016896 5.596934 1.610366 6.578598 5.057377 4.234692 0.000000 4.597206 5.785437 5.002080 3.616049 4.521342 6.215712 3.838329 1.564226 5.847927 7.773791 3.308793 3.859750 6.815203 6.308189 2.324311 7.389163 5.597964 4.759755 0.963104 0.000000 3.853429 2.824299 3.826505 4.609609 4.960742 2.909713 5.989028 6.624666 4.712779 0.966839 7.124769 7.462573 2.507317 2.945415 7.290296 1.482759 3.918609 4.233502 7.379658 8.182746 0.000000 4.705013 3.635270 4.620482 5.545072 5.696328 3.667971 6.741945 7.561137 5.568867 1.576468 7.894558 8.189368 3.246360 3.789000 8.127304 2.224623 4.820249 5.182985 8.296215 9.114443 0.963176 0.000000 2.089660 2.460173 3.166161 2.875189 0.964777 4.644348 1.793222 3.914361 6.242562 4.348457 2.936635 3.610017 5.305256 5.323591 3.417736 5.183251 5.395647 4.690302 4.242875 4.981879 5.146211 5.827385 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2105,-.5731,-.2529;.8816,-1.048,-.9678;.0864,-.4386,1.1173;-.6064,.6985,-.7508;-1.3309,-1.5485,-.3714;1.6722,.1931,1.5198;-2.3698,-1.309,.086;-2.4161,1.6526,-.4482;1.8559,3.2688,-.5233;2.9395,-1.5182,-.7872;-3.4764,-.9645,.5245;-3.665,-1.1932,1.4429;2.5263,.6071,1.2593;2.2792,1.3854,.6375;-3.57,.0239,.3884;3.0498,-.0953,.7116;1.7073,2.3266,-.3936;.8562,2.0736,-.7811;-3.2767,1.5543,-.0179;-3.8887,2.1794,-.4207;3.6072,-1.0966,-.2292;4.3582,-1.69,-.1215;-1.3576,-2.04,-1.2011; 1.3471201 0.5187920 0.4374884 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.29D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906425801965 -783.942725026710 -0.036299224745 -783.942892756572 -0.000167729862 -783.943119872782 -0.000227116211 -783.943131006128 -0.000011133345 -783.943131996408 -0.000000990280 -783.943132047322 -0.000000050914 -783.943132056846 -0.000000009524 -783.943132056892 -0.000000000046 -783.943132057 9 7.814122686902e+02 -3.225482463285e+03 9.705163368571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT948.200S Wed Jun 28 10:44:13 2023 -24.79738 -24.79615 -24.79160 -19.34562 -19.31491 -19.31215 -19.29965 -19.29794 -19.28463 -7.00865 -1.35193 -1.30916 -1.30645 -1.25086 -1.22128 -1.19136 -1.18763 -1.18321 -1.16977 -0.75348 -0.74716 -0.74665 -0.73603 -0.72475 -0.71239 -0.71187 -0.69947 -0.67871 -0.65488 -0.64814 -0.61100 -0.59771 -0.57158 -0.56602 -0.56226 -0.56017 -0.54954 -0.54697 -0.53847 -0.53111 -0.52145 -0.51400 -0.50278 -0.49610 -0.49115 -0.47975 -0.14358 -0.12335 -0.11536 -0.09676 -0.08809 -0.06883 -0.04407 -0.04104 -0.03386 -0.01892 -0.00845 -0.00396 0.00013 0.00976 0.01133 0.01727 0.02114 0.03237 0.03673 0.04312 0.04583 0.05222 0.05773 0.05854 0.07087 0.07434 0.07593 0.08598 0.09156 0.09746 0.10687 0.11192 0.11769 0.12062 0.12867 0.13340 0.13836 0.14019 0.14962 0.16269 0.17136 0.17771 0.18316 0.19322 0.19916 0.20128 0.21486 0.23301 0.24265 0.25691 0.26877 0.27236 0.29012 0.29978 0.30211 0.31904 0.32987 0.33688 0.34378 0.35427 0.35560 0.35972 0.36721 0.37844 0.39119 0.39512 0.40235 0.40406 0.41651 0.41889 0.42532 0.44598 0.45424 0.46874 0.48059 0.48566 0.49126 0.50586 0.52292 0.52792 0.54002 0.55084 0.56819 0.58029 0.58514 0.61464 0.61664 0.62227 0.64093 0.65261 0.65951 0.67833 0.68486 0.70291 0.70639 0.71262 0.73420 0.73633 0.75325 0.75772 0.76813 0.78360 0.79873 0.80399 0.82485 0.83074 0.83814 0.85319 0.85783 0.87243 0.87780 0.89100 0.90224 0.91648 0.92313 0.93543 0.94089 0.94883 0.95343 0.96872 0.97736 0.98496 0.99009 0.99813 1.00579 1.01622 1.02368 1.02925 1.03645 1.05468 1.06901 1.07308 1.08227 1.08755 1.09615 1.11092 1.11600 1.12325 1.13799 1.14696 1.15763 1.16521 1.17298 1.18089 1.19479 1.19782 1.21839 1.22323 1.23812 1.25473 1.26909 1.27448 1.27790 1.28580 1.30239 1.30906 1.31686 1.32628 1.33549 1.34280 1.35467 1.36929 1.38236 1.39325 1.40380 1.42184 1.42837 1.46043 1.46621 1.47712 1.48804 1.49279 1.50417 1.51959 1.53136 1.53736 1.55508 1.56666 1.58029 1.59276 1.61902 1.62910 1.63304 1.65329 1.68893 1.71206 1.73126 1.75641 1.79383 1.82518 1.85647 1.88906 1.90790 1.93232 1.96743 2.00949 2.03033 2.05192 2.08747 2.10313 2.12147 2.14226 2.17613 2.20251 2.34413 2.40882 2.46290 2.50670 2.55083 2.56274 2.57345 2.59319 2.61053 2.62870 2.64489 2.65184 2.66134 2.69333 2.71228 2.75576 2.79634 2.82015 2.84824 2.85671 2.95368 2.97861 2.99352 2.99876 3.02172 3.03893 3.04661 3.08415 3.11066 3.11991 3.13647 3.16888 3.17888 3.18526 3.20123 3.20507 3.23822 3.24170 3.25214 3.25800 3.26379 3.27119 3.28145 3.28640 3.31818 3.32480 3.33951 3.36313 3.37300 3.39763 3.41039 3.44335 3.60982 3.62394 3.63162 3.63752 3.64067 3.72763 3.80039 3.80799 3.81844 3.82736 3.85062 3.89808 3.90876 3.92024 3.92740 3.95160 3.96701 3.97879 3.98724 4.09087 4.09360 4.14115 4.15181 4.16600 4.18219 4.19353 4.19723 4.31970 4.42024 4.44349 4.46438 4.47757 4.49684 4.50780 4.52173 4.54933 4.56402 4.57553 4.59592 4.61432 4.61944 4.62690 4.63898 4.64988 4.69041 4.69928 4.71198 4.73676 4.75443 4.78923 4.82503 4.84100 4.84487 4.86851 4.87954 4.89612 4.91651 4.91926 4.92997 4.94615 4.95785 4.97423 4.98402 5.01472 5.05081 5.05498 5.05846 5.07164 5.09203 5.09819 5.10861 5.11835 5.12544 5.13654 5.14579 5.15738 5.18366 5.21727 5.23860 5.24608 5.27230 5.28265 5.29089 5.30501 5.31077 5.31998 5.33081 5.35758 5.37741 5.38497 5.42392 5.43677 5.45288 5.45525 5.48087 5.53915 5.55540 5.59744 5.60865 5.62544 5.64368 5.66642 5.67482 5.68381 5.72644 5.76417 6.01099 6.27897 6.31464 6.32632 6.38150 6.43792 6.45936 6.50171 6.50270 6.50921 6.51357 6.53439 6.54772 6.55440 6.56473 6.60082 6.62905 6.64821 6.65514 6.72908 6.73339 6.74371 6.79358 6.80901 6.84703 6.86823 6.87354 6.88597 6.89415 6.90116 6.91593 6.93676 6.95661 7.00081 7.02892 7.08247 7.21138 7.23062 7.25799 7.31599 7.32189 7.53781 7.89859 7.92849 14.18099 14.18796 14.20338 14.20376 14.20992 14.21664 14.22674 14.24825 14.25031 14.25625 14.25925 14.28574 14.28914 14.29763 14.32567 14.33402 14.34716 14.43193 14.53464 14.53611 14.54018 14.55922 14.62115 14.68176 14.78041 14.80444 14.82014 14.90522 14.91793 14.92341 15.86881 19.20001 19.20865 19.21471 19.23639 19.24795 19.25892 19.27402 19.28531 19.33210 19.36400 19.38744 19.40026 19.46043 19.49321 19.51529 49.80709 49.83028 49.86396 49.87246 49.89642 49.98490 66.83731 66.92782 66.93527 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 B F F F O H H H H H O H O H H H O H O H O H H 1.144111 -0.334749 -0.405523 -0.489394 -0.891538 0.323913 0.668648 0.333831 0.276135 0.317499 -0.638969 0.258765 -0.534294 0.509241 0.483291 0.544780 -0.560616 0.310850 -0.577354 0.269546 -0.555679 0.280027 0.267480 1.00000 -0.3679 0.6979 -0.4241 0.8957 -7.0477 -30.8773 -54.0569 -5.1373 -0.6081 -2.6767 23.6129 -0.2167 -23.3963 -5.1373 -0.6081 -2.6767 5.6409 41.7812 3.1952 13.6382 -17.3713 15.1602 -15.2505 -9.0093 -23.6735 13.6382 -1113.9725 -390.1178 -217.0811 -285.9254 -56.4660 10.7127 -28.1534 -18.3335 -3.0184 -185.1261 -308.7526 -120.1732 -53.3901 0.3309 17.1114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF15 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9431321 RMSD=8.205e-09 Dipole=0.2225565,-0.0008259,0.2732128 Quadrupole=18.1547182,-13.4912371,-4.6634811,-0.7335911,-1.747833,7.3403332 PG=C01 [X(B1F3H13O6)] 0 0.0125492953 -0.5361351823 -0.3683517029 0 -1.15883659 -1.2040320702 -0.0353532786 0 -0.2543615768 0.6909687093 -1.0060503973 0 0.7765506481 -0.2741205096 0.8018992603 0 0.7947988619 -1.371993289 -1.3224015082 0 -1.5878657761 1.6347678137 -0.3680735695 0 1.8499897484 -1.0369944214 -1.6690871709 0 2.7824987206 0.2189592796 0.9021257638 0 -0.8153079539 1.7803645869 3.2444409817 0 -3.2663881784 -0.9914870896 0.0089679961 0 3.0012745479 -0.6682279953 -1.9412296021 0 3.0977902967 -0.0913493352 -2.7087864857 0 -2.2759673277 1.8015078233 0.3156758119 0 -1.7983406367 1.7062021849 1.2190964658 0 3.3863814238 -0.2278938836 -1.1274891502 0 -2.9749334512 1.0451420458 0.2339412321 0 -0.9552409051 1.3217683309 2.4097532462 0 -0.2111755916 0.72656105 2.2350077438 0 3.5675830063 0.3682542937 0.3574527472 0 4.3443917132 0.3018002221 0.922891631 0 -3.7882180534 -0.192793647 0.1656853944 0 -4.6832457072 -0.3226919702 -0.1656161211 0 0.6885981577 -2.3245048239 -1.2117785808