Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF32 water 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 scrf=(smd,Solvent=Water) 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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3534,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.713,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141344/Gau-27405.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141344/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF32 water 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3988 1.3886 1.428 1.4605 1.688 1.3839 0.9647 1.0698 0.9861 0.9652 0.9652 0.9655 1.0386 1.039 1.4732 1.0404 0.9698 1.4686 1.4748 0.9651 0.9661 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.1671 108.1241 112.2399 108.6066 108.7471 108.8835 118.3776 122.6031 113.3701 109.6633 108.8054 106.6347 109.1305 108.6879 108.2074 107.6914 108.2084 104.6718 108.5107 108.2527 104.6487 105.2618 108.42 104.6627 106.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8892 180.9175 178.602 177.908 177.2001 179.6242 179.465 179.0845 179.6347 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -54.0746 65.4607 -176.2733 85.1121 -50.2462 -37.0366 -172.3949 -155.214 69.4277 -84.3304 31.8163 22.6915 -94.6791 160.5413 43.1706 -99.0661 148.1203 144.7379 31.9242 102.7526 -8.406 -140.2795 108.562 101.4708 -10.2459 -141.571 106.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 650.7336429875 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= 2.35D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 51 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00154 0.00229 0.00294 0.00579 0.00720 0.01010 0.01386 0.01976 0.02119 0.02410 0.02572 0.02958 0.03314 0.03579 0.03736 0.03871 0.04156 0.04849 0.05043 0.05496 0.05938 0.06089 0.06713 0.07260 0.08453 0.09573 0.10545 0.10942 0.11037 0.11619 0.12174 0.12407 0.12703 0.13308 0.15116 0.15482 0.15734 0.16066 0.16227 0.16466 0.17509 0.22276 0.25425 0.31891 0.33912 0.38818 0.40416 0.41132 0.41548 0.43394 0.45689 0.49093 0.53323 0.53677 0.54153 0.54325 0.54412 0.54479 0.54645 0.55586 0.62323 0.83727 -1.80778900e-09 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 A35 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 2.68915 2.66967 2.71271 2.73277 3.21002 2.72573 1.82543 1.99191 1.86528 1.82682 1.82772 1.82734 1.94307 1.95269 2.87905 1.95756 1.83418 2.84430 2.86086 1.82782 1.84077 1.83932 1.89982 1.87854 1.95963 1.88953 1.90382 1.93098 2.03007 2.06148 1.96688 1.94042 1.89220 1.83097 1.90692 1.84560 1.89709 1.89731 1.94603 1.83792 1.93500 1.94820 1.84421 1.76473 1.95028 1.84547 1.74959 3.05160 2.89130 3.12958 2.96499 2.98732 3.09291 3.14645 3.14128 3.10350 3.13073 -1.12899 0.92196 3.00728 1.27900 -1.02249 -0.82838 -3.12987 -2.90507 1.07663 -1.30399 0.67583 0.35915 -1.67170 2.69174 0.66090 -1.72757 2.51075 2.57334 0.52847 1.85074 -0.08124 -2.44283 1.90837 2.05512 0.13456 -2.22486 2.13777 -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 0.00001 -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 -0.00025 0.00001 -0.00028 0.00034 -0.00063 -0.00277 0.00004 0.00109 -0.00001 -0.00004 -0.00004 -0.00004 0.00055 -0.00028 -0.00268 -0.00121 0.00002 0.00416 0.00063 -0.00004 -0.00018 -0.00001 -0.00031 0.00021 0.00021 0.00031 -0.00016 -0.00026 0.00080 -0.00278 -0.00047 -0.00173 0.00021 -0.00005 -0.00020 -0.00035 -0.00057 -0.00016 0.00155 0.00030 0.00144 0.00451 -0.00031 0.00058 0.00070 -0.00007 -0.00015 0.00023 -0.00014 0.00086 -0.00193 -0.00008 0.00123 -0.00059 -0.00103 -0.00055 0.00403 -0.00331 -0.00339 -0.00355 -0.01222 -0.00618 -0.01185 -0.00581 -0.01198 -0.00594 -0.00199 -0.00221 0.00322 0.00408 -0.00267 -0.00181 -0.00126 -0.00325 -0.00137 -0.00336 0.00214 0.00023 0.00173 -0.00018 0.00288 0.00304 0.00148 0.00164 0.00023 0.00002 0.00027 -0.00034 0.00063 0.00270 -0.00004 -0.00106 0.00001 0.00004 0.00004 0.00004 -0.00053 0.00027 0.00262 0.00120 -0.00001 -0.00411 -0.00059 0.00004 0.00017 0.00001 0.00030 -0.00021 -0.00019 -0.00031 0.00015 0.00026 -0.00072 0.00273 0.00046 0.00173 -0.00021 0.00005 0.00017 0.00034 0.00050 0.00015 -0.00153 -0.00029 -0.00137 -0.00435 0.00029 -0.00057 -0.00070 0.00007 0.00013 -0.00023 0.00008 -0.00083 0.00190 0.00007 -0.00118 0.00064 0.00109 0.00054 -0.00391 0.00322 0.00329 0.00343 0.01206 0.00606 0.01171 0.00571 0.01185 0.00584 0.00196 0.00211 -0.00330 -0.00411 0.00253 0.00173 0.00122 0.00314 0.00134 0.00325 -0.00213 -0.00028 -0.00175 0.00009 -0.00279 -0.00294 -0.00148 -0.00162 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00007 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00005 0.00005 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00007 -0.00001 0.00002 0.00001 0.00007 0.00016 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00006 0.00003 -0.00003 -0.00000 0.00005 0.00005 0.00006 -0.00001 0.00011 -0.00009 -0.00010 -0.00012 -0.00016 -0.00012 -0.00014 -0.00011 -0.00013 -0.00010 -0.00004 -0.00010 -0.00009 -0.00003 -0.00014 -0.00008 -0.00004 -0.00011 -0.00003 -0.00011 0.00001 -0.00005 -0.00003 -0.00008 0.00010 0.00011 0.00001 0.00002 2.68913 2.66971 2.71270 2.73277 3.21001 2.72567 1.82543 1.99194 1.86528 1.82683 1.82772 1.82734 1.94308 1.95268 2.87899 1.95755 1.83419 2.84435 2.86091 1.82782 1.84076 1.83932 1.89980 1.87854 1.95966 1.88953 1.90380 1.93098 2.03014 2.06144 1.96688 1.94043 1.89219 1.83097 1.90689 1.84559 1.89703 1.89730 1.94605 1.83794 1.93507 1.94836 1.84419 1.76474 1.95028 1.84547 1.74958 3.05160 2.89124 3.12962 2.96496 2.98732 3.09296 3.14650 3.14134 3.10348 3.13084 -1.12907 0.92186 3.00716 1.27885 -1.02261 -0.82852 -3.12998 -2.90520 1.07653 -1.30403 0.67573 0.35906 -1.67172 2.69160 0.66081 -1.72760 2.51064 2.57330 0.52837 1.85075 -0.08129 -2.44286 1.90829 2.05522 0.13467 -2.22486 2.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001189 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.196420e-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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.423 1.4127 1.4355 1.4461 1.6987 1.4424 0.966 1.0541 0.9871 0.9667 0.9672 0.967 1.0282 1.0333 1.5235 1.0359 0.9706 1.5051 1.5139 0.9672 0.9741 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8517 107.6322 112.2788 108.2621 109.0808 110.6368 116.3142 118.1141 112.694 111.178 108.415 104.9071 109.2586 105.7451 108.6953 108.708 111.4992 105.3053 110.8672 111.6235 105.6654 101.1113 111.7426 105.7375 100.2444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 20 3 1 1 22 20 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.8438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.6592 179.312 169.8812 171.161 177.2107 180.2783 179.9818 177.8172 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -64.6862 52.8244 172.3043 73.2815 -58.5843 -47.4626 -179.3284 -166.4481 61.6861 -74.7134 38.7223 20.5777 -95.7811 154.2254 37.8666 -98.9823 143.8556 147.4414 30.2793 106.0398 -4.6545 -139.964 109.3417 117.7496 7.7099 -127.4752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191401451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.1834,-.406,-.7632;.4763,-1.4533,-.1115;-.7968,.4246,.1652;.7897,.3535,-1.4812;-1.1934,-.8879,-1.7016;-2.4832,-1.2036,-1.3118;2.126,.9472,-.6378;3.8615,-1.2378,1.3197;2.8268,4.0601,.6476;-4.495,.6661,.8227;2.8983,1.1931,-.0762;2.6834,2.0808,.4184;-3.4959,-1.4072,-1.0337;-3.7131,-.8855,-.1601;3.0119,.4328,.6227;-3.572,-2.3541,-.8382;2.4034,3.3396,1.1307;2.8566,3.317,1.9825;3.1295,-.6712,1.5934;2.3396,-1.2115,1.461;-3.9898,-.1209,1.0628;-3.1396,.2185,1.3686;-.8628,-1.5626,-2.3065; 0.000000 1.398792 0.000000 1.388594 2.285630 0.000000 1.427991 2.288777 2.287512 0.000000 1.460477 2.374033 2.316196 2.349916 0.000000 2.495244 3.203373 2.770590 3.628329 1.383901 0.000000 2.679534 2.959826 3.075854 1.688026 3.939198 5.130728 0.000000 4.624995 3.681555 5.078997 4.451124 5.899324 6.868768 3.408456 0.000000 5.567543 6.041399 5.155591 4.735061 6.794340 7.729248 3.440050 5.439660 0.000000 4.717519 5.484425 3.763935 5.773562 4.437082 3.478394 6.786028 8.585016 8.072105 0.000000 3.539155 3.587563 3.781892 2.669294 4.869722 6.019205 0.986072 2.964039 2.957796 7.466364 0.000000 3.974721 4.200197 3.862489 3.190305 5.323206 6.361893 1.646633 3.635019 1.997681 7.327622 1.038637 0.000000 3.471104 4.078143 3.475317 4.654733 2.453032 1.069770 6.107825 7.726446 8.526109 2.956849 6.968788 7.242788 0.000000 3.612816 4.227954 3.213505 4.853368 2.953803 1.714679 6.138530 7.725731 8.239007 1.996228 6.930907 7.074452 1.040419 0.000000 3.582466 3.244344 3.836133 3.061195 4.983098 6.051116 1.624293 1.999626 3.632065 7.513207 1.038957 1.692774 6.962836 6.897528 0.000000 3.909393 4.210502 4.053317 5.173813 2.924528 1.653288 6.588267 7.820399 9.181153 3.568201 7.418052 7.770229 0.969843 1.623682 7.297177 0.000000 4.930302 5.313073 4.435202 4.282891 6.231411 7.105281 2.988060 4.807730 0.965247 7.404800 2.511742 1.473209 7.875198 7.545145 3.012904 8.485284 0.000000 5.535391 5.727647 5.001571 5.005153 6.903293 7.733077 3.607760 4.711165 1.528087 7.900516 2.958157 2.001148 8.471665 8.087748 3.192385 9.024603 0.965115 0.000000 4.074179 3.249280 4.319369 3.997233 5.439814 6.342375 2.933371 0.965247 4.834426 7.779190 2.513348 3.025472 7.165166 7.066914 1.474809 7.324946 4.102216 4.016418 0.000000 3.458486 2.450133 3.767403 3.675289 4.752784 5.563057 3.018355 1.528628 5.356171 7.116520 2.908137 3.470509 6.349427 6.274461 1.964310 6.445070 4.563516 4.587604 0.966098 0.000000 4.231367 4.806313 3.361282 5.435103 4.006238 3.013412 6.437061 7.934468 8.007415 0.965491 7.104178 7.056460 2.508736 1.468571 7.037331 2.962357 7.269990 7.716045 7.160235 6.435016 0.000000 3.697790 4.249748 2.641779 4.855770 3.799697 3.104435 5.681793 7.151053 7.132660 1.528252 6.284319 6.186871 2.922480 1.970957 6.200219 3.416902 6.365722 6.777229 6.335882 5.663459 0.965198 0.000000 2.044810 2.573537 3.172198 2.661430 0.964654 1.934984 4.244560 5.964306 7.345402 5.287021 5.168556 5.768425 2.928766 3.631769 5.251230 3.181522 6.820147 7.485968 5.651754 4.957088 4.817587 4.675754 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:-.4862,-.6097,-.4027;-.1266,-1.4396,.6643;-.5999,.7047,.0303;.547,-.6776,-1.3861;-1.7491,-1.013,-1.0154;-2.9781,-.6013,-.5305;2.1326,-.3509,-.9078;3.3191,-1.9649,1.8498;4.0836,2.4661,-1.2115;-3.8076,2.6218,.4806;3.0283,-.2093,-.5205;3.2251,.8103,-.496;-3.9328,-.254,-.1951;-3.7981,.631,.3351;2.9926,-.5727,.4522;-4.2966,-.9121,.4174;3.529,2.2511,-.4513;4.0887,2.4226,.316;2.8893,-1.101,1.8252;1.951,-1.2911,1.9546;-3.5726,1.8873,1.0614;-2.6177,1.9647,1.1792;-1.7849,-1.9514,-1.2359; 1.1793503 0.3914004 0.3592348 -24.65355 -24.64477 -24.64371 -19.18664 -19.18504 -19.15973 -19.15963 -19.15876 -19.13508 -6.85756 -1.20731 -1.16335 -1.15895 -1.09047 -1.08978 -1.05015 -1.04724 -1.04281 -1.02037 -0.59770 -0.58604 -0.58494 -0.58205 -0.57501 -0.55895 -0.55830 -0.55817 -0.53541 -0.51004 -0.50337 -0.45679 -0.44877 -0.43261 -0.42727 -0.42216 -0.41959 -0.41016 -0.40192 -0.39545 -0.39027 -0.37417 -0.37008 -0.36077 -0.35565 -0.35180 -0.33436 -0.00925 0.00815 0.02018 0.02693 0.04936 0.06819 0.07406 0.08633 0.10675 0.11348 0.11828 0.12563 0.13136 0.13787 0.14080 0.14745 0.15145 0.15731 0.15995 0.16680 0.17936 0.18240 0.18481 0.19060 0.19535 0.20026 0.20375 0.21527 0.22005 0.22613 0.24104 0.24380 0.25301 0.26059 0.27037 0.27501 0.27833 0.28469 0.28671 0.29412 0.30347 0.31499 0.32167 0.33321 0.34046 0.34896 0.35171 0.35588 0.36500 0.37240 0.39835 0.42344 0.43275 0.45094 0.46960 0.48039 0.48740 0.49333 0.49706 0.50308 0.50965 0.52256 0.53000 0.53716 0.53998 0.55577 0.58053 0.59409 0.60738 0.61469 0.62940 0.65955 0.67371 0.75214 0.88168 0.89797 0.91418 0.91718 0.93046 0.93664 0.94870 0.97251 0.98322 0.98548 1.00212 1.01178 1.01457 1.02587 1.03480 1.06246 1.07119 1.07872 1.10100 1.14725 1.16547 1.17164 1.20245 1.23881 1.25376 1.26044 1.27631 1.29134 1.29801 1.31250 1.32786 1.34648 1.35471 1.36444 1.39188 1.40465 1.41348 1.41895 1.43116 1.43751 1.44219 1.44844 1.46147 1.47331 1.49113 1.52366 1.55001 1.56611 1.59898 1.61148 1.61622 1.62841 1.64659 1.65571 1.66357 1.66600 1.71865 1.72756 1.80934 1.84127 1.86636 1.87875 1.89602 1.94709 1.95900 1.96315 1.98059 1.99147 2.01428 2.02081 2.02886 2.05262 2.05864 2.12171 2.14565 2.23444 2.24177 2.28779 2.31608 2.33027 2.35500 2.38469 2.45088 2.55574 2.55716 2.58599 2.59294 2.60489 2.63364 2.64428 2.65562 2.75088 2.76441 2.78155 2.79707 2.81995 3.09249 3.09951 3.11906 3.14025 3.15826 3.16249 3.18263 3.19675 3.26201 3.26502 3.26828 3.27691 3.27973 3.28755 3.29505 3.30293 3.47000 3.48700 3.51226 3.63598 3.68363 3.71220 3.77075 3.77178 3.79903 3.80632 3.81632 3.82544 3.83375 3.84392 3.85730 3.86793 3.87223 3.88285 3.88927 3.90376 3.91713 3.97115 3.97911 4.09867 4.23702 4.25720 4.38262 4.64734 4.65793 4.94101 4.94490 4.95816 4.99737 5.08813 5.11225 5.26481 5.33613 5.35781 5.37837 5.52528 5.57553 5.57911 5.58197 5.68013 5.72286 5.79994 5.85925 6.28262 6.29771 6.36650 6.40521 6.43958 6.45437 6.53667 6.57444 6.63185 14.55685 49.83375 49.84107 49.86355 49.88244 49.89320 49.93317 66.82767 66.83186 66.83848 1-A. 2.0827 1.3035 2.2803 3.3521 24.9778 -31.5023 -58.9663 9.1579 -1.1248 -5.5838 46.8080 -9.6720 -37.1360 9.1579 -1.1248 -5.5838 65.5273 19.6573 2.3286 13.9174 60.8171 9.6986 22.5760 -5.9269 3.5058 -25.7514 -1172.1093 -442.2730 -384.2362 328.9530 -79.2079 -17.8828 -16.0968 -11.0097 -38.5710 -66.0411 -457.5567 -118.3262 -132.2895 36.3232 27.3180 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; 0.000000 1.423036 0.000000 1.412731 2.306517 0.000000 1.435503 2.307214 2.308131 0.000000 1.446121 2.382570 2.328687 2.369645 0.000000 2.477422 3.080996 2.792895 3.697610 1.442395 0.000000 2.666090 3.042020 2.927942 1.698668 3.938822 5.114476 0.000000 4.295140 3.308864 4.651516 4.237396 5.580279 6.357287 3.428098 0.000000 5.486657 6.044242 4.821054 4.838638 6.677078 7.531638 3.506202 5.638660 0.000000 4.389272 4.901549 3.347690 5.568761 4.374123 3.504462 6.217233 7.258573 7.083448 0.000000 3.470206 3.598606 3.536418 2.666200 4.825642 5.917384 0.987063 3.053746 3.045006 6.670825 0.000000 3.856131 4.160426 3.539977 3.193106 5.200143 6.172529 1.634860 3.715214 2.082464 6.410747 1.028226 0.000000 3.396686 3.854347 3.422064 4.685716 2.493300 1.054075 6.008034 7.041774 8.185904 3.046538 6.755135 6.929390 0.000000 3.408007 3.823827 3.040638 4.759350 2.905124 1.666360 5.854024 6.785243 7.701985 2.068529 6.500753 6.555192 1.035897 0.000000 3.413261 3.146784 3.511390 2.955916 4.835718 5.804232 1.602126 2.074864 3.713630 6.507511 1.033317 1.681034 6.583766 6.286318 0.000000 3.867206 4.007552 4.065907 5.195390 2.989516 1.645913 6.514589 7.131866 8.883739 3.648383 7.232784 7.492164 0.970608 1.630996 6.950533 0.000000 4.777483 5.247932 4.040821 4.310327 6.027219 6.807763 3.008328 4.930717 0.967186 6.302031 2.551710 1.523529 7.429071 6.904610 3.051079 8.088199 0.000000 5.331893 5.610970 4.525541 5.011427 6.638359 7.318110 3.651111 4.888366 1.537816 6.511909 3.034956 2.075213 7.868951 7.258584 3.274173 8.475838 0.967240 0.000000 3.652373 2.816709 3.804207 3.703405 5.012266 5.738779 2.876217 0.966714 4.968718 6.387269 2.539879 3.056692 6.396176 6.058703 1.513902 6.575169 4.181626 4.160155 0.000000 2.892487 1.882460 3.219030 3.191537 4.170438 4.849813 2.835564 1.546587 5.386933 5.803673 2.837060 3.413122 5.513349 5.245998 1.951703 5.650852 4.561777 4.670393 0.974093 0.000000 3.707660 4.047168 2.813956 4.992340 3.755816 2.900256 5.685762 6.474064 6.954996 0.966984 6.151228 6.015131 2.531036 1.505141 5.892295 3.030644 6.115563 6.323932 5.645087 4.995716 0.000000 2.975996 3.437878 1.904215 4.164112 3.295991 2.814067 4.751722 5.773091 6.023275 1.546925 5.209054 5.053820 2.805534 1.932330 5.005399 3.414657 5.185162 5.442364 4.903302 4.300188 0.973324 0.000000 2.025402 2.620375 3.187084 2.620616 0.965973 2.005075 4.265076 5.726842 7.288228 5.265285 5.172600 5.694541 3.013437 3.618316 5.168167 3.288836 6.675055 7.304097 5.302570 4.436621 4.606835 4.203407 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:-.5275,-.7076,-.4553;-.3548,-1.3372,.8092;-.4244,.6912,-.2866;.5456,-1.1385,-1.3058;-1.8074,-1.0187,-1.0524;-2.9858,-.4027,-.4936;2.11,-.6656,-.8424;2.5241,-1.703,2.3986;4.0174,2.2315,-1.3542;-2.7619,2.9264,.578;2.9297,-.428,-.3464;3.1086,.5761,-.4766;-3.7968,.1417,-.0973;-3.3793,.9624,.3774;2.7019,-.6079,.6453;-4.2453,-.4068,.566;3.3557,2.0672,-.6683;3.7185,2.4626,.1364;2.1475,-.8951,2.0244;1.2211,-1.11,1.8134;-2.539,2.0666,.9605;-1.6679,1.8328,.5947;-1.9375,-1.9671,-1.1821; 1.1309712 0.4700880 0.4281975 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= 307 307 307 307 307 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= 1.96D-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= 307 305 306 306 307 MxSgAt= 23 MxSgA2= 23. 1 8.19400840e-01 5.12822267e-01 8.97121513e-01 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 -0.004721649 -0.002722697 -0.005893714 0.005114073 -0.006316487 0.004009259 -0.005881665 0.005637197 0.006717561 0.006953546 0.003983771 -0.004086992 -0.000784252 -0.000310861 -0.000948382 0.000707669 0.000550112 0.000317815 -0.000311091 0.000190211 -0.000184027 0.002595085 -0.001490806 0.000127389 0.000245336 0.002570517 -0.001526413 -0.002214999 0.001639349 -0.000272243 -0.000414191 0.000316796 0.000034275 0.000633332 -0.002697484 -0.001123214 -0.001546595 -0.001689535 0.001340993 0.000392031 -0.000709819 -0.002447142 0.000064767 0.001639859 -0.001807650 -0.000492178 -0.000294848 -0.000398689 -0.001095544 0.000803849 -0.000092021 0.000455119 -0.000183781 0.003052361 0.000256141 0.000054305 0.001273734 -0.003574655 -0.001367188 -0.000303789 -0.001162050 -0.000327757 0.001076414 0.003550225 0.000809703 0.001483031 0.001231545 -0.000084406 -0.000348556 0.006953546 0.002537343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017064960922 -784.017192280858 -0.000127319936 -784.017192824183 -0.000000543326 -784.017193541486 -0.000000717302 -784.017193574926 -0.000000033441 -784.017193575538 -0.000000000612 -784.017193575852 -0.000000000314 -784.017193576 7 7.814112945678e+02 -3.191213053091e+03 9.533362228012e+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) PT15259S Wed Jun 28 14:25:40 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 1.051870 -0.442426 -0.468714 -0.487365 -0.857711 0.631196 0.397582 0.337457 0.344994 0.337655 -0.677342 0.562332 -0.663855 0.544630 0.531208 0.366004 -0.632615 0.341422 -0.621805 0.348281 -0.616070 0.343447 0.329826 1.00000 -24.65884 -24.65516 -24.65279 -19.19625 -19.19288 -19.15662 -19.15290 -19.15130 -19.13892 -6.86862 -1.21061 -1.16843 -1.16487 -1.09758 -1.09605 -1.04338 -1.03982 -1.03674 -1.02470 -0.60015 -0.59591 -0.58925 -0.58164 -0.58111 -0.55887 -0.55559 -0.55424 -0.53843 -0.51307 -0.50717 -0.45669 -0.44783 -0.43914 -0.42732 -0.42562 -0.41874 -0.41316 -0.40469 -0.40041 -0.39679 -0.38227 -0.37693 -0.35684 -0.35195 -0.34820 -0.33888 -0.00879 0.01052 0.02179 0.02795 0.05029 0.07364 0.07667 0.08869 0.10513 0.11414 0.12069 0.13092 0.13771 0.13960 0.14352 0.14682 0.15627 0.15910 0.16362 0.17313 0.17726 0.18058 0.18865 0.19242 0.19787 0.20344 0.20560 0.21573 0.22816 0.23453 0.24036 0.25040 0.25744 0.26210 0.26938 0.26973 0.27630 0.28052 0.29499 0.29944 0.30782 0.31229 0.32599 0.33070 0.33738 0.34355 0.35160 0.36344 0.36985 0.39091 0.40522 0.43383 0.45696 0.46683 0.47282 0.48439 0.49019 0.49561 0.50492 0.50771 0.51290 0.51430 0.53162 0.53332 0.54202 0.56349 0.56501 0.58920 0.61417 0.62336 0.65259 0.66112 0.67104 0.74668 0.88755 0.91050 0.91660 0.93674 0.93851 0.94962 0.95775 0.98049 0.98497 0.98926 1.01930 1.02211 1.03058 1.03624 1.04371 1.06906 1.07551 1.08162 1.09676 1.15740 1.17085 1.19395 1.20567 1.22492 1.25837 1.26340 1.28110 1.29109 1.29678 1.30539 1.32076 1.34690 1.36212 1.36722 1.37658 1.38887 1.39348 1.41277 1.42452 1.43271 1.44320 1.44829 1.45391 1.46449 1.49496 1.50021 1.53661 1.56952 1.58370 1.58630 1.60432 1.60708 1.64204 1.65076 1.69189 1.69411 1.73610 1.74420 1.79343 1.83323 1.85454 1.86369 1.89545 1.93424 1.96341 1.98119 1.99465 2.00362 2.02571 2.04165 2.05248 2.10922 2.15171 2.17555 2.18691 2.21910 2.24390 2.26217 2.29212 2.35361 2.37638 2.40088 2.45091 2.55346 2.56178 2.56263 2.61379 2.63665 2.64567 2.68310 2.69757 2.72501 2.75405 2.77077 2.80165 2.81365 3.08856 3.10046 3.11084 3.12111 3.13416 3.15366 3.18397 3.19115 3.22357 3.25057 3.25600 3.27978 3.28159 3.28258 3.31464 3.32507 3.47558 3.48483 3.50489 3.65567 3.69266 3.70384 3.76562 3.77351 3.79800 3.80096 3.81595 3.82229 3.82696 3.83368 3.85265 3.85724 3.87239 3.87506 3.89371 3.90582 3.91021 3.94535 3.96061 4.08334 4.20723 4.22114 4.35870 4.64161 4.65205 4.94817 4.95629 4.95688 5.00307 5.09500 5.10773 5.26291 5.34418 5.34577 5.36811 5.51951 5.58048 5.59778 5.60632 5.65252 5.67628 5.74544 5.77078 6.28466 6.30344 6.37624 6.40655 6.45229 6.49323 6.58108 6.59130 6.64181 14.52901 49.82975 49.83490 49.86591 49.87859 49.89146 49.93215 66.81881 66.82746 66.84477 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 1.024943 -0.460462 -0.463660 -0.468789 -0.791947 0.585251 0.388964 0.340940 0.347710 0.343821 -0.614991 0.552624 -0.603473 0.526015 0.509695 0.371417 -0.648363 0.341561 -0.657284 0.349549 -0.656681 0.352063 0.331097 1.00000 4.12000336e-01 7.46235930e-01 7.29549010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0472 1.8967 1.8543 2.8518 15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952 41.3233 -8.0740 -33.2493 11.2317 -2.9328 -6.4952 28.1338 34.4175 2.4114 10.3223 57.9830 13.5788 26.3197 -14.0087 4.9184 -26.1118 -902.5252 -420.9310 -402.6315 334.9389 -173.9605 7.0658 -7.5653 -1.5264 -63.2078 -113.1802 -326.2111 -135.3990 -88.5503 34.7849 10.6701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171936 7.656E-9 8.373E-6 15.9579527,4.8626299,-20.8205826,17.6174231,8.5461511,12.4096406 C01 [X(B1F3H13O6)] 0.0691307 0.3226806 1.0723583 0.000007039 -0.000018573 -0.000002313 0.000001691 0.000002067 0.000009002 -0.000004060 0.000004185 0.000001413 0.000004958 -0.000009655 0.000004788 0.000005703 -0.000013914 0.000002823 0.000007099 -0.000012141 0.000001891 0.000002111 -0.000002575 0.000000318 -0.000003537 0.000010206 0.000020520 -0.000006682 0.000006669 -0.000018559 -0.000004734 0.000003413 -0.000014318 -0.000002437 0.000001519 -0.000000342 -0.000004258 0.000007909 -0.000002736 0.000000252 -0.000006861 -0.000001605 0.000001108 -0.000001388 0.000003091 -0.000002650 0.000009374 0.000004619 0.000007956 -0.000011153 0.000004983 -0.000003955 0.000006048 -0.000014692 -0.000010219 0.000015277 -0.000014133 -0.000000270 0.000013651 0.000012080 -0.000001044 0.000008617 0.000013176 -0.000001416 0.000000983 -0.000011090 -0.000002878 0.000003055 -0.000006974 0.000010223 -0.000016711 0.000008057 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF32 water 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; Optimization basicity/ CONF32 water 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/water/CONF32/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.423 1.4127 1.4355 1.4461 1.6987 1.4424 0.966 1.0541 0.9871 0.9667 0.9672 0.967 1.0282 1.0333 1.5235 1.0359 0.9706 1.5051 1.5139 0.9672 0.9741 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.8517 107.6322 112.2788 108.2621 109.0808 110.6368 116.3142 118.1141 112.694 111.178 108.415 104.9071 109.2586 105.7451 108.6953 108.708 111.4992 105.3053 110.8672 111.6235 105.6654 101.1113 111.7426 105.7375 100.2444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 20 3 1 1 22 20 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.8438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6592 179.312 169.8812 171.161 177.2107 180.2783 179.9818 177.8172 179.3776 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -64.6862 52.8244 172.3043 73.2815 -58.5843 -47.4626 -179.3284 -166.4481 61.6861 -74.7134 38.7223 20.5777 -95.7811 154.2254 37.8666 -98.9823 143.8556 147.4414 30.2793 106.0398 -4.6545 -139.964 109.3417 117.7496 7.7099 -127.4752 122.4851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00052 0.00116 0.00182 0.00236 0.00284 0.00577 0.00670 0.01001 0.01122 0.01205 0.01252 0.01552 0.01838 0.02050 0.02122 0.02283 0.02521 0.02547 0.02731 0.02831 0.02909 0.03536 0.03624 0.03707 0.03872 0.04070 0.04480 0.04584 0.04880 0.05174 0.05469 0.07247 0.07613 0.07855 0.08126 0.08384 0.08741 0.08783 0.09128 0.09567 0.10428 0.13673 0.16386 0.19352 0.24514 0.25727 0.28714 0.30859 0.34105 0.34458 0.35855 0.38591 0.43647 0.48389 0.48630 0.50898 0.52004 0.52108 0.52178 0.52180 0.52196 0.68799 0.73049 Angle between quadratic step and forces= 77.09 degrees. 1 2 3 0.00150905 0.00000110 0.00000000 0.00000060 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.68915 2.66967 2.71271 2.73277 3.21002 2.72573 1.82543 1.99191 1.86528 1.82682 1.82772 1.82734 1.94307 1.95269 2.87905 1.95756 1.83418 2.84430 2.86086 1.82782 1.84077 1.83932 1.89982 1.87854 1.95963 1.88953 1.90382 1.93098 2.03007 2.06148 1.96688 1.94042 1.89220 1.83097 1.90692 1.84560 1.89709 1.89731 1.94603 1.83792 1.93500 1.94820 1.84421 1.76473 1.95028 1.84547 1.74959 3.05160 2.89130 3.12958 2.96499 2.98732 3.09291 3.14645 3.14128 3.10350 3.13073 -1.12899 0.92196 3.00728 1.27900 -1.02249 -0.82838 -3.12987 -2.90507 1.07663 -1.30399 0.67583 0.35915 -1.67170 2.69174 0.66090 -1.72757 2.51075 2.57334 0.52847 1.85074 -0.08124 -2.44283 1.90837 2.05512 0.13456 -2.22486 2.13777 -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 0.00001 -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 -0.00004 0.00006 0.00001 -0.00003 -0.00012 0.00006 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00021 0.00003 0.00000 -0.00012 0.00020 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00000 -0.00002 -0.00001 0.00014 0.00007 0.00002 0.00010 0.00002 0.00001 0.00001 0.00001 -0.00011 0.00004 0.00003 0.00002 0.00015 0.00035 -0.00003 0.00005 0.00002 -0.00001 0.00004 0.00009 -0.00000 0.00004 -0.00012 -0.00006 0.00012 0.00010 0.00015 -0.00014 0.00012 -0.00025 -0.00030 -0.00033 0.00034 0.00010 0.00035 0.00011 0.00037 0.00013 -0.00066 -0.00065 -0.00131 -0.00131 -0.00118 -0.00118 -0.00000 -0.00014 -0.00005 -0.00020 0.00049 0.00037 0.00048 0.00037 0.00079 0.00081 0.00069 0.00071 -0.00004 0.00006 0.00001 -0.00003 -0.00012 0.00006 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00021 0.00003 0.00000 -0.00012 0.00020 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00000 -0.00002 -0.00001 0.00014 0.00007 0.00002 0.00010 0.00002 0.00001 0.00001 0.00001 -0.00011 0.00004 0.00003 0.00002 0.00015 0.00035 -0.00003 0.00005 0.00002 -0.00001 0.00004 0.00009 -0.00000 0.00004 -0.00012 -0.00006 0.00012 0.00010 0.00015 -0.00014 0.00012 -0.00025 -0.00030 -0.00033 0.00034 0.00010 0.00035 0.00011 0.00037 0.00013 -0.00066 -0.00065 -0.00131 -0.00131 -0.00118 -0.00118 -0.00000 -0.00014 -0.00005 -0.00020 0.00049 0.00037 0.00048 0.00037 0.00079 0.00081 0.00069 0.00071 2.68911 2.66974 2.71272 2.73274 3.20990 2.72579 1.82543 1.99189 1.86528 1.82682 1.82772 1.82734 1.94311 1.95263 2.87884 1.95759 1.83419 2.84418 2.86106 1.82782 1.84076 1.83932 1.89979 1.87853 1.95970 1.88953 1.90380 1.93097 2.03021 2.06155 1.96690 1.94052 1.89221 1.83098 1.90693 1.84561 1.89698 1.89735 1.94605 1.83795 1.93515 1.94855 1.84418 1.76477 1.95030 1.84546 1.74963 3.05170 2.89130 3.12962 2.96486 2.98726 3.09303 3.14655 3.14142 3.10336 3.13085 -1.12924 0.92166 3.00695 1.27935 -1.02239 -0.82803 -3.12976 -2.90469 1.07676 -1.30466 0.67518 0.35783 -1.67301 2.69056 0.65972 -1.72757 2.51061 2.57328 0.52828 1.85123 -0.08087 -2.44235 1.90874 2.05591 0.13537 -2.22417 2.13848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.004541 0.001509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228558e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 672.4572232921 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) -0.0206046419 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423036 0.000000 1.412731 2.306517 0.000000 1.435503 2.307214 2.308131 0.000000 1.446121 2.382570 2.328687 2.369645 0.000000 2.477422 3.080996 2.792895 3.697610 1.442395 0.000000 2.666090 3.042020 2.927942 1.698668 3.938822 5.114476 0.000000 4.295140 3.308864 4.651516 4.237396 5.580279 6.357287 3.428098 0.000000 5.486657 6.044242 4.821054 4.838638 6.677078 7.531638 3.506202 5.638660 0.000000 4.389272 4.901549 3.347690 5.568761 4.374123 3.504462 6.217233 7.258573 7.083448 0.000000 3.470206 3.598606 3.536418 2.666200 4.825642 5.917384 0.987063 3.053746 3.045006 6.670825 0.000000 3.856131 4.160426 3.539977 3.193106 5.200143 6.172529 1.634860 3.715214 2.082464 6.410747 1.028226 0.000000 3.396686 3.854347 3.422064 4.685716 2.493300 1.054075 6.008034 7.041774 8.185904 3.046538 6.755135 6.929390 0.000000 3.408007 3.823827 3.040638 4.759350 2.905124 1.666360 5.854024 6.785243 7.701985 2.068529 6.500753 6.555192 1.035897 0.000000 3.413261 3.146784 3.511390 2.955916 4.835718 5.804232 1.602126 2.074864 3.713630 6.507511 1.033317 1.681034 6.583766 6.286318 0.000000 3.867206 4.007552 4.065907 5.195390 2.989516 1.645913 6.514589 7.131866 8.883739 3.648383 7.232784 7.492164 0.970608 1.630996 6.950533 0.000000 4.777483 5.247932 4.040821 4.310327 6.027219 6.807763 3.008328 4.930717 0.967186 6.302031 2.551710 1.523529 7.429071 6.904610 3.051079 8.088199 0.000000 5.331893 5.610970 4.525541 5.011427 6.638359 7.318110 3.651111 4.888366 1.537816 6.511909 3.034956 2.075213 7.868951 7.258584 3.274173 8.475838 0.967240 0.000000 3.652373 2.816709 3.804207 3.703405 5.012266 5.738779 2.876217 0.966714 4.968718 6.387269 2.539879 3.056692 6.396176 6.058703 1.513902 6.575169 4.181626 4.160155 0.000000 2.892487 1.882460 3.219030 3.191537 4.170438 4.849813 2.835564 1.546587 5.386933 5.803673 2.837060 3.413122 5.513349 5.245998 1.951703 5.650852 4.561777 4.670393 0.974093 0.000000 3.707660 4.047168 2.813956 4.992340 3.755816 2.900256 5.685762 6.474064 6.954996 0.966984 6.151228 6.015131 2.531036 1.505141 5.892295 3.030644 6.115563 6.323932 5.645087 4.995716 0.000000 2.975996 3.437878 1.904215 4.164112 3.295991 2.814067 4.751722 5.773091 6.023275 1.546925 5.209054 5.053820 2.805534 1.932330 5.005399 3.414657 5.185162 5.442364 4.903302 4.300188 0.973324 0.000000 2.025402 2.620375 3.187084 2.620616 0.965973 2.005075 4.265076 5.726842 7.288228 5.265285 5.172600 5.694541 3.013437 3.618316 5.168167 3.288836 6.675055 7.304097 5.302570 4.436621 4.606835 4.203407 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:-.5275,-.7076,-.4553;-.3548,-1.3372,.8092;-.4244,.6912,-.2866;.5456,-1.1385,-1.3058;-1.8074,-1.0187,-1.0524;-2.9858,-.4027,-.4936;2.11,-.6656,-.8424;2.5241,-1.703,2.3986;4.0174,2.2315,-1.3542;-2.7619,2.9264,.578;2.9297,-.428,-.3464;3.1086,.5761,-.4766;-3.7968,.1417,-.0973;-3.3793,.9624,.3774;2.7019,-.6079,.6453;-4.2453,-.4068,.566;3.3557,2.0672,-.6683;3.7185,2.4626,.1364;2.1475,-.8951,2.0244;1.2211,-1.11,1.8134;-2.539,2.0666,.9605;-1.6679,1.8328,.5947;-1.9375,-1.9671,-1.1821; 1.1309712 0.4700880 0.4281975 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= 1.96D-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= 307 305 306 306 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017193575865 -784.017193576 1 7.814112854438e+02 -3.191213035445e+03 9.533362142792e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.82D+01 1.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D-02 1.55D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.75D-05 6.99D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.78D-08 3.76D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-10 9.76D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.94D-14 2.45D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.92D-17 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.486 1.721 80.102 -1.035 0.916 75.472 75.018 1.554 76.617 -1.228 0.630 72.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2951.200S Wed Jun 28 14:31:51 2023 -24.65884 -24.65516 -24.65279 -19.19625 -19.19288 -19.15662 -19.15290 -19.15130 -19.13892 -6.86862 -1.21061 -1.16843 -1.16487 -1.09758 -1.09605 -1.04338 -1.03982 -1.03674 -1.02470 -0.60015 -0.59591 -0.58925 -0.58164 -0.58111 -0.55887 -0.55559 -0.55424 -0.53843 -0.51307 -0.50717 -0.45669 -0.44783 -0.43914 -0.42732 -0.42562 -0.41874 -0.41316 -0.40469 -0.40041 -0.39679 -0.38227 -0.37693 -0.35684 -0.35195 -0.34820 -0.33888 -0.00879 0.01052 0.02179 0.02795 0.05029 0.07364 0.07667 0.08869 0.10513 0.11414 0.12069 0.13092 0.13771 0.13960 0.14352 0.14682 0.15627 0.15910 0.16362 0.17313 0.17726 0.18058 0.18865 0.19242 0.19787 0.20344 0.20560 0.21573 0.22816 0.23453 0.24036 0.25040 0.25744 0.26210 0.26938 0.26973 0.27630 0.28052 0.29499 0.29944 0.30782 0.31229 0.32599 0.33070 0.33738 0.34355 0.35160 0.36344 0.36985 0.39091 0.40522 0.43383 0.45696 0.46683 0.47282 0.48439 0.49019 0.49561 0.50492 0.50771 0.51290 0.51430 0.53162 0.53332 0.54202 0.56349 0.56501 0.58920 0.61417 0.62336 0.65259 0.66112 0.67104 0.74668 0.88755 0.91050 0.91660 0.93674 0.93851 0.94962 0.95775 0.98049 0.98497 0.98926 1.01930 1.02211 1.03058 1.03624 1.04371 1.06906 1.07551 1.08162 1.09676 1.15740 1.17085 1.19395 1.20567 1.22492 1.25837 1.26340 1.28110 1.29109 1.29678 1.30539 1.32076 1.34690 1.36212 1.36722 1.37658 1.38887 1.39348 1.41277 1.42452 1.43271 1.44320 1.44829 1.45391 1.46449 1.49496 1.50021 1.53661 1.56952 1.58370 1.58630 1.60432 1.60708 1.64204 1.65076 1.69189 1.69411 1.73610 1.74420 1.79343 1.83323 1.85454 1.86369 1.89545 1.93424 1.96341 1.98119 1.99465 2.00362 2.02571 2.04165 2.05248 2.10922 2.15171 2.17555 2.18691 2.21910 2.24390 2.26217 2.29212 2.35361 2.37638 2.40088 2.45091 2.55346 2.56178 2.56263 2.61379 2.63665 2.64567 2.68310 2.69757 2.72501 2.75405 2.77077 2.80165 2.81365 3.08856 3.10046 3.11084 3.12111 3.13416 3.15366 3.18397 3.19115 3.22357 3.25058 3.25600 3.27978 3.28159 3.28258 3.31464 3.32507 3.47558 3.48483 3.50489 3.65567 3.69266 3.70384 3.76562 3.77351 3.79800 3.80096 3.81595 3.82229 3.82696 3.83368 3.85265 3.85724 3.87239 3.87506 3.89371 3.90582 3.91021 3.94535 3.96061 4.08334 4.20723 4.22114 4.35870 4.64161 4.65205 4.94817 4.95629 4.95688 5.00307 5.09500 5.10773 5.26291 5.34418 5.34577 5.36811 5.51951 5.58048 5.59778 5.60632 5.65252 5.67628 5.74544 5.77078 6.28466 6.30344 6.37624 6.40655 6.45229 6.49323 6.58108 6.59130 6.64181 14.52901 49.82975 49.83490 49.86591 49.87859 49.89146 49.93215 66.81881 66.82746 66.84477 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 1.024942 -0.460462 -0.463660 -0.468789 -0.791946 0.585250 0.388964 0.340941 0.347710 0.343821 -0.614992 0.552624 -0.603472 0.526015 0.509695 0.371416 -0.648363 0.341561 -0.657284 0.349550 -0.656681 0.352063 0.331097 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 1.024942 -0.460462 -0.463660 -0.468789 -0.460849 0.836291 0.879210 0.040908 0.033206 0.039203 1.00000 4.11999361e-01 7.46236064e-01 7.29548095e-01 7.94856168e+01 1.72090624e+00 8.01021844e+01 -1.03526722e+00 9.15753490e-01 7.54717135e+01 -28.2690 0.0004 0.0005 0.0011 11.7908 17.8668 19.9701 23.8627 45.9658 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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0.109097e+01 0.037814 0.087071 28 0.108970e+01 0.037308 0.085905 29 0.106441e+01 0.027109 0.062421 30 0.106033e+01 0.025443 0.058584 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.181899e+07 6.259831 14.413793 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0472 1.8967 1.8543 2.8518 15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952 41.3233 -8.0740 -33.2493 11.2317 -2.9328 -6.4952 28.1338 34.4175 2.4114 10.3223 57.9830 13.5788 26.3197 -14.0087 4.9184 -26.1118 -902.5255 -420.9310 -402.6314 334.9388 -173.9604 7.0657 -7.5653 -1.5264 -63.2078 -113.1803 -326.2111 -135.3990 -88.5503 34.7849 10.6700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171936 4.414E-9 8.373E-6 0.1718491 0.1895532 -783.8276404 -783.8266962 -783.8913552 15.9579541,4.8626288,-20.8205829,17.6174204,8.5461551,12.4096394 C01 [X(B1F3H13O6)] 0.0691297 0.3226808 1.0723574 2.4784472 0.1159835 0.1439174 -0.0008449 2.2618967 0.0101518 0.1174257 0.0146403 2.2697861 -0.8487293 0.1704863 -0.2810321 0.220938 -0.9553843 0.2812477 -0.3040289 0.2695892 -0.9136823 -0.8335882 0.1594769 0.2115172 0.2060706 -0.8932509 -0.2962001 0.2580124 -0.2987663 -0.8917808 -1.2616977 -0.3775007 0.1244238 -0.3775016 -0.7795875 0.0586909 0.1423177 0.075611 -0.8083358 -1.5761957 -0.3237536 -0.1205759 -0.3187749 -0.8585138 -0.0453212 -0.1334258 -0.072316 -1.1530096 1.6039606 0.2605663 -0.5187192 0.262483 0.4006628 -0.1466617 -0.5681206 -0.1474726 0.6325867 0.7241441 0.193346 0.2149836 0.1938112 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-0.000000319 -0.000004273 0.000007935 -0.000002723 0.000000279 -0.000006886 -0.000001478 0.000001086 -0.000001471 0.000002955 -0.000002647 0.000009404 0.000004585 0.000007955 -0.000011070 0.000004966 -0.000003932 0.000006061 -0.000014682 -0.000010220 0.000015278 -0.000014156 -0.000000278 0.000013720 0.000012157 -0.000001111 0.000008591 0.000013116 -0.000001405 0.000000960 -0.000011040 -0.000002850 0.000003062 -0.000006986 0.000010200 -0.000016574 0.000008175 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF32 water 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 46 672.4572232921 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) -0.0206046419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423036 0.000000 1.412731 2.306517 0.000000 1.435503 2.307214 2.308131 0.000000 1.446121 2.382570 2.328687 2.369645 0.000000 2.477422 3.080996 2.792895 3.697610 1.442395 0.000000 2.666090 3.042020 2.927942 1.698668 3.938822 5.114476 0.000000 4.295140 3.308864 4.651516 4.237396 5.580279 6.357287 3.428098 0.000000 5.486657 6.044242 4.821054 4.838638 6.677078 7.531638 3.506202 5.638660 0.000000 4.389272 4.901549 3.347690 5.568761 4.374123 3.504462 6.217233 7.258573 7.083448 0.000000 3.470206 3.598606 3.536418 2.666200 4.825642 5.917384 0.987063 3.053746 3.045006 6.670825 0.000000 3.856131 4.160426 3.539977 3.193106 5.200143 6.172529 1.634860 3.715214 2.082464 6.410747 1.028226 0.000000 3.396686 3.854347 3.422064 4.685716 2.493300 1.054075 6.008034 7.041774 8.185904 3.046538 6.755135 6.929390 0.000000 3.408007 3.823827 3.040638 4.759350 2.905124 1.666360 5.854024 6.785243 7.701985 2.068529 6.500753 6.555192 1.035897 0.000000 3.413261 3.146784 3.511390 2.955916 4.835718 5.804232 1.602126 2.074864 3.713630 6.507511 1.033317 1.681034 6.583766 6.286318 0.000000 3.867206 4.007552 4.065907 5.195390 2.989516 1.645913 6.514589 7.131866 8.883739 3.648383 7.232784 7.492164 0.970608 1.630996 6.950533 0.000000 4.777483 5.247932 4.040821 4.310327 6.027219 6.807763 3.008328 4.930717 0.967186 6.302031 2.551710 1.523529 7.429071 6.904610 3.051079 8.088199 0.000000 5.331893 5.610970 4.525541 5.011427 6.638359 7.318110 3.651111 4.888366 1.537816 6.511909 3.034956 2.075213 7.868951 7.258584 3.274173 8.475838 0.967240 0.000000 3.652373 2.816709 3.804207 3.703405 5.012266 5.738779 2.876217 0.966714 4.968718 6.387269 2.539879 3.056692 6.396176 6.058703 1.513902 6.575169 4.181626 4.160155 0.000000 2.892487 1.882460 3.219030 3.191537 4.170438 4.849813 2.835564 1.546587 5.386933 5.803673 2.837060 3.413122 5.513349 5.245998 1.951703 5.650852 4.561777 4.670393 0.974093 0.000000 3.707660 4.047168 2.813956 4.992340 3.755816 2.900256 5.685762 6.474064 6.954996 0.966984 6.151228 6.015131 2.531036 1.505141 5.892295 3.030644 6.115563 6.323932 5.645087 4.995716 0.000000 2.975996 3.437878 1.904215 4.164112 3.295991 2.814067 4.751722 5.773091 6.023275 1.546925 5.209054 5.053820 2.805534 1.932330 5.005399 3.414657 5.185162 5.442364 4.903302 4.300188 0.973324 0.000000 2.025402 2.620375 3.187084 2.620616 0.965973 2.005075 4.265076 5.726842 7.288228 5.265285 5.172600 5.694541 3.013437 3.618316 5.168167 3.288836 6.675055 7.304097 5.302570 4.436621 4.606835 4.203407 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:-.5275,-.7076,-.4553;-.3548,-1.3372,.8092;-.4244,.6912,-.2866;.5456,-1.1385,-1.3058;-1.8074,-1.0187,-1.0524;-2.9858,-.4027,-.4936;2.11,-.6656,-.8424;2.5241,-1.703,2.3986;4.0174,2.2315,-1.3542;-2.7619,2.9264,.578;2.9297,-.428,-.3464;3.1086,.5761,-.4766;-3.7968,.1417,-.0973;-3.3793,.9624,.3774;2.7019,-.6079,.6453;-4.2453,-.4068,.566;3.3557,2.0672,-.6683;3.7185,2.4626,.1364;2.1475,-.8951,2.0244;1.2211,-1.11,1.8134;-2.539,2.0666,.9605;-1.6679,1.8328,.5947;-1.9375,-1.9671,-1.1821; 1.1309712 0.4700880 0.4281975 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= 1.96D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017193575861 -784.017193576 1 7.814112982384e+02 -3.191213040356e+03 9.533362063951e+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. PT52.200S Wed Jun 28 14:31:58 2023 -24.65884 -24.65516 -24.65279 -19.19625 -19.19288 -19.15662 -19.15290 -19.15130 -19.13893 -6.86862 -1.21061 -1.16843 -1.16487 -1.09758 -1.09605 -1.04338 -1.03982 -1.03674 -1.02470 -0.60015 -0.59591 -0.58925 -0.58164 -0.58111 -0.55887 -0.55559 -0.55424 -0.53843 -0.51307 -0.50717 -0.45669 -0.44783 -0.43914 -0.42732 -0.42562 -0.41874 -0.41316 -0.40469 -0.40041 -0.39679 -0.38227 -0.37693 -0.35684 -0.35194 -0.34820 -0.33888 -0.00879 0.01052 0.02179 0.02795 0.05029 0.07364 0.07667 0.08869 0.10513 0.11414 0.12069 0.13092 0.13771 0.13960 0.14352 0.14682 0.15627 0.15910 0.16362 0.17313 0.17726 0.18058 0.18865 0.19242 0.19787 0.20344 0.20560 0.21573 0.22816 0.23453 0.24036 0.25040 0.25744 0.26210 0.26938 0.26973 0.27630 0.28052 0.29499 0.29944 0.30782 0.31229 0.32599 0.33070 0.33738 0.34355 0.35160 0.36344 0.36985 0.39091 0.40522 0.43383 0.45696 0.46683 0.47282 0.48439 0.49019 0.49561 0.50492 0.50771 0.51290 0.51430 0.53162 0.53332 0.54202 0.56349 0.56501 0.58920 0.61417 0.62336 0.65259 0.66112 0.67104 0.74668 0.88755 0.91050 0.91660 0.93674 0.93851 0.94962 0.95775 0.98049 0.98497 0.98926 1.01930 1.02211 1.03058 1.03624 1.04371 1.06906 1.07551 1.08162 1.09676 1.15740 1.17085 1.19395 1.20567 1.22492 1.25837 1.26340 1.28110 1.29109 1.29678 1.30539 1.32076 1.34690 1.36212 1.36722 1.37658 1.38887 1.39348 1.41277 1.42452 1.43271 1.44320 1.44829 1.45391 1.46449 1.49496 1.50021 1.53661 1.56952 1.58370 1.58630 1.60432 1.60708 1.64204 1.65076 1.69189 1.69411 1.73610 1.74420 1.79343 1.83323 1.85454 1.86369 1.89545 1.93424 1.96341 1.98119 1.99465 2.00362 2.02571 2.04165 2.05248 2.10922 2.15171 2.17555 2.18691 2.21910 2.24390 2.26217 2.29212 2.35361 2.37638 2.40088 2.45091 2.55346 2.56178 2.56263 2.61379 2.63665 2.64567 2.68310 2.69757 2.72501 2.75405 2.77077 2.80165 2.81365 3.08856 3.10046 3.11084 3.12111 3.13416 3.15366 3.18397 3.19115 3.22357 3.25057 3.25600 3.27978 3.28159 3.28258 3.31464 3.32507 3.47558 3.48483 3.50489 3.65567 3.69266 3.70384 3.76562 3.77351 3.79800 3.80096 3.81595 3.82229 3.82696 3.83368 3.85265 3.85724 3.87239 3.87506 3.89371 3.90582 3.91021 3.94535 3.96061 4.08334 4.20723 4.22114 4.35870 4.64161 4.65205 4.94817 4.95629 4.95688 5.00307 5.09500 5.10773 5.26291 5.34418 5.34577 5.36811 5.51951 5.58048 5.59778 5.60632 5.65252 5.67628 5.74544 5.77078 6.28466 6.30344 6.37624 6.40655 6.45229 6.49323 6.58108 6.59130 6.64181 14.52901 49.82975 49.83490 49.86591 49.87859 49.89146 49.93215 66.81881 66.82746 66.84477 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 1.024944 -0.460462 -0.463660 -0.468789 -0.791948 0.585251 0.388964 0.340940 0.347710 0.343821 -0.614991 0.552624 -0.603473 0.526015 0.509695 0.371417 -0.648363 0.341562 -0.657284 0.349549 -0.656680 0.352063 0.331097 1.00000 1.0472 1.8967 1.8543 2.8518 15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952 41.3233 -8.0740 -33.2493 11.2317 -2.9328 -6.4952 28.1338 34.4175 2.4114 10.3223 57.9830 13.5788 26.3197 -14.0087 4.9184 -26.1118 -902.5250 -420.9310 -402.6315 334.9389 -173.9605 7.0658 -7.5652 -1.5264 -63.2078 -113.1802 -326.2110 -135.3990 -88.5503 34.7849 10.6701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171936 RMSD=5.977e-09 Dipole=0.069131,0.3226803,1.0723591 Quadrupole=15.957952,4.8626296,-20.8205817,17.617425,8.5461487,12.4096409 PG=C01 [X(B1F3H13O6)] 0 -0.1175380565 -0.4269722646 -0.9325711131 0 0.4071405784 -1.4976348341 -0.1557663742 0 -0.6585306033 0.5458150328 -0.0626171059 0 0.975728776 0.1676015818 -1.6480568103 0 -1.1467149768 -0.8669895051 -1.8482378605 0 -2.43731844 -1.2128571045 -1.3048935803 0 2.173743777 0.9170803543 -0.7054469796 0 3.2282966641 -1.4185857294 1.5714889551 0 2.4974672768 4.1064579335 0.7145980017 0 -3.7002203187 0.7310538577 1.3233262867 0 2.8226864144 1.1654828591 -0.0044020837 0 2.5108893095 2.0435159961 0.4304412136 0 -3.3801128889 -1.3692268377 -0.8601903961 0 -3.3568793441 -0.8521980419 0.0371526814 0 2.7681345724 0.4027821421 0.6906204926 0 -3.4819456868 -2.3158582235 -0.6715125594 0 2.0315624087 3.33872758 1.0737240171 0 2.2233746894 3.3441370345 2.0217387077 0 2.4988992856 -0.7844322652 1.5905834319 0 1.7636341347 -1.2149542512 1.1184673389 0 -3.082642258 -0.0097851972 1.25394548 0 -2.2273956674 0.3819841553 1.004086004 0 -0.8342328046 -1.5434092559 -2.4629863785 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 scrf=(smd,Solvent=Water) geom=check guess=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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF32 water 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 46 672.4572232921 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) -0.0206046419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423036 0.000000 1.412731 2.306517 0.000000 1.435503 2.307214 2.308131 0.000000 1.446121 2.382570 2.328687 2.369645 0.000000 2.477422 3.080996 2.792895 3.697610 1.442395 0.000000 2.666090 3.042020 2.927942 1.698668 3.938822 5.114476 0.000000 4.295140 3.308864 4.651516 4.237396 5.580279 6.357287 3.428098 0.000000 5.486657 6.044242 4.821054 4.838638 6.677078 7.531638 3.506202 5.638660 0.000000 4.389272 4.901549 3.347690 5.568761 4.374123 3.504462 6.217233 7.258573 7.083448 0.000000 3.470206 3.598606 3.536418 2.666200 4.825642 5.917384 0.987063 3.053746 3.045006 6.670825 0.000000 3.856131 4.160426 3.539977 3.193106 5.200143 6.172529 1.634860 3.715214 2.082464 6.410747 1.028226 0.000000 3.396686 3.854347 3.422064 4.685716 2.493300 1.054075 6.008034 7.041774 8.185904 3.046538 6.755135 6.929390 0.000000 3.408007 3.823827 3.040638 4.759350 2.905124 1.666360 5.854024 6.785243 7.701985 2.068529 6.500753 6.555192 1.035897 0.000000 3.413261 3.146784 3.511390 2.955916 4.835718 5.804232 1.602126 2.074864 3.713630 6.507511 1.033317 1.681034 6.583766 6.286318 0.000000 3.867206 4.007552 4.065907 5.195390 2.989516 1.645913 6.514589 7.131866 8.883739 3.648383 7.232784 7.492164 0.970608 1.630996 6.950533 0.000000 4.777483 5.247932 4.040821 4.310327 6.027219 6.807763 3.008328 4.930717 0.967186 6.302031 2.551710 1.523529 7.429071 6.904610 3.051079 8.088199 0.000000 5.331893 5.610970 4.525541 5.011427 6.638359 7.318110 3.651111 4.888366 1.537816 6.511909 3.034956 2.075213 7.868951 7.258584 3.274173 8.475838 0.967240 0.000000 3.652373 2.816709 3.804207 3.703405 5.012266 5.738779 2.876217 0.966714 4.968718 6.387269 2.539879 3.056692 6.396176 6.058703 1.513902 6.575169 4.181626 4.160155 0.000000 2.892487 1.882460 3.219030 3.191537 4.170438 4.849813 2.835564 1.546587 5.386933 5.803673 2.837060 3.413122 5.513349 5.245998 1.951703 5.650852 4.561777 4.670393 0.974093 0.000000 3.707660 4.047168 2.813956 4.992340 3.755816 2.900256 5.685762 6.474064 6.954996 0.966984 6.151228 6.015131 2.531036 1.505141 5.892295 3.030644 6.115563 6.323932 5.645087 4.995716 0.000000 2.975996 3.437878 1.904215 4.164112 3.295991 2.814067 4.751722 5.773091 6.023275 1.546925 5.209054 5.053820 2.805534 1.932330 5.005399 3.414657 5.185162 5.442364 4.903302 4.300188 0.973324 0.000000 2.025402 2.620375 3.187084 2.620616 0.965973 2.005075 4.265076 5.726842 7.288228 5.265285 5.172600 5.694541 3.013437 3.618316 5.168167 3.288836 6.675055 7.304097 5.302570 4.436621 4.606835 4.203407 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:-.5275,-.7076,-.4553;-.3548,-1.3372,.8092;-.4244,.6912,-.2866;.5456,-1.1385,-1.3058;-1.8074,-1.0187,-1.0524;-2.9858,-.4027,-.4936;2.11,-.6656,-.8424;2.5241,-1.703,2.3986;4.0174,2.2315,-1.3542;-2.7619,2.9264,.578;2.9297,-.428,-.3464;3.1086,.5761,-.4766;-3.7968,.1417,-.0973;-3.3793,.9624,.3774;2.7019,-.6079,.6453;-4.2453,-.4068,.566;3.3557,2.0672,-.6683;3.7185,2.4626,.1364;2.1475,-.8951,2.0244;1.2211,-1.11,1.8134;-2.539,2.0666,.9605;-1.6679,1.8328,.5947;-1.9375,-1.9671,-1.1821; 1.1309712 0.4700880 0.4281975 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= 1.96D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017193575861 -784.017193576 1 7.814112982384e+02 -3.191213040356e+03 9.533362063951e+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. PT904.800S Wed Jun 28 14:34:07 2023 -24.65884 -24.65516 -24.65279 -19.19625 -19.19288 -19.15662 -19.15290 -19.15130 -19.13893 -6.86862 -1.21061 -1.16843 -1.16487 -1.09758 -1.09605 -1.04338 -1.03982 -1.03674 -1.02470 -0.60015 -0.59591 -0.58925 -0.58164 -0.58111 -0.55887 -0.55559 -0.55424 -0.53843 -0.51307 -0.50717 -0.45669 -0.44783 -0.43914 -0.42732 -0.42562 -0.41874 -0.41316 -0.40469 -0.40041 -0.39679 -0.38227 -0.37693 -0.35684 -0.35194 -0.34820 -0.33888 -0.00879 0.01052 0.02179 0.02795 0.05029 0.07364 0.07667 0.08869 0.10513 0.11414 0.12069 0.13092 0.13771 0.13960 0.14352 0.14682 0.15627 0.15910 0.16362 0.17313 0.17726 0.18058 0.18865 0.19242 0.19787 0.20344 0.20560 0.21573 0.22816 0.23453 0.24036 0.25040 0.25744 0.26210 0.26938 0.26973 0.27630 0.28052 0.29499 0.29944 0.30782 0.31229 0.32599 0.33070 0.33738 0.34355 0.35160 0.36344 0.36985 0.39091 0.40522 0.43383 0.45696 0.46683 0.47282 0.48439 0.49019 0.49561 0.50492 0.50771 0.51290 0.51430 0.53162 0.53332 0.54202 0.56349 0.56501 0.58920 0.61417 0.62336 0.65259 0.66112 0.67104 0.74668 0.88755 0.91050 0.91660 0.93674 0.93851 0.94962 0.95775 0.98049 0.98497 0.98926 1.01930 1.02211 1.03058 1.03624 1.04371 1.06906 1.07551 1.08162 1.09676 1.15740 1.17085 1.19395 1.20567 1.22492 1.25837 1.26340 1.28110 1.29109 1.29678 1.30539 1.32076 1.34690 1.36212 1.36722 1.37658 1.38887 1.39348 1.41277 1.42452 1.43271 1.44320 1.44829 1.45391 1.46449 1.49496 1.50021 1.53661 1.56952 1.58370 1.58630 1.60432 1.60708 1.64204 1.65076 1.69189 1.69411 1.73610 1.74420 1.79343 1.83323 1.85454 1.86369 1.89545 1.93424 1.96341 1.98119 1.99465 2.00362 2.02571 2.04165 2.05248 2.10922 2.15171 2.17555 2.18691 2.21910 2.24390 2.26217 2.29212 2.35361 2.37638 2.40088 2.45091 2.55346 2.56178 2.56263 2.61379 2.63665 2.64567 2.68310 2.69757 2.72501 2.75405 2.77077 2.80165 2.81365 3.08856 3.10046 3.11084 3.12111 3.13416 3.15366 3.18397 3.19115 3.22357 3.25057 3.25600 3.27978 3.28159 3.28258 3.31464 3.32507 3.47558 3.48483 3.50489 3.65567 3.69266 3.70384 3.76562 3.77351 3.79800 3.80096 3.81595 3.82229 3.82696 3.83368 3.85265 3.85724 3.87239 3.87506 3.89371 3.90582 3.91021 3.94535 3.96061 4.08334 4.20723 4.22114 4.35870 4.64161 4.65205 4.94817 4.95629 4.95688 5.00307 5.09500 5.10773 5.26291 5.34418 5.34577 5.36811 5.51951 5.58048 5.59778 5.60632 5.65252 5.67628 5.74544 5.77078 6.28466 6.30344 6.37624 6.40655 6.45229 6.49323 6.58108 6.59130 6.64181 14.52901 49.82975 49.83490 49.86591 49.87859 49.89146 49.93215 66.81881 66.82746 66.84477 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 1.024944 -0.460462 -0.463660 -0.468789 -0.791948 0.585251 0.388964 0.340940 0.347710 0.343821 -0.614991 0.552624 -0.603473 0.526015 0.509695 0.371417 -0.648363 0.341562 -0.657284 0.349549 -0.656680 0.352063 0.331097 1.00000 1.0472 1.8967 1.8543 2.8518 15.1859 -34.2114 -59.3867 11.2317 -2.9328 -6.4952 41.3233 -8.0740 -33.2493 11.2317 -2.9328 -6.4952 28.1338 34.4175 2.4114 10.3223 57.9830 13.5788 26.3197 -14.0087 4.9184 -26.1118 -902.5250 -420.9310 -402.6315 334.9389 -173.9605 7.0658 -7.5652 -1.5264 -63.2078 -113.1802 -326.2110 -135.3990 -88.5503 34.7849 10.6701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171936 RMSD=5.977e-09 Dipole=0.069131,0.3226803,1.0723591 Quadrupole=15.957952,4.8626296,-20.8205817,17.617425,8.5461487,12.4096409 PG=C01 [X(B1F3H13O6)] 0 -0.1175380565 -0.4269722646 -0.9325711131 0 0.4071405784 -1.4976348341 -0.1557663742 0 -0.6585306033 0.5458150328 -0.0626171059 0 0.975728776 0.1676015818 -1.6480568103 0 -1.1467149768 -0.8669895051 -1.8482378605 0 -2.43731844 -1.2128571045 -1.3048935803 0 2.173743777 0.9170803543 -0.7054469796 0 3.2282966641 -1.4185857294 1.5714889551 0 2.4974672768 4.1064579335 0.7145980017 0 -3.7002203187 0.7310538577 1.3233262867 0 2.8226864144 1.1654828591 -0.0044020837 0 2.5108893095 2.0435159961 0.4304412136 0 -3.3801128889 -1.3692268377 -0.8601903961 0 -3.3568793441 -0.8521980419 0.0371526814 0 2.7681345724 0.4027821421 0.6906204926 0 -3.4819456868 -2.3158582235 -0.6715125594 0 2.0315624087 3.33872758 1.0737240171 0 2.2233746894 3.3441370345 2.0217387077 0 2.4988992856 -0.7844322652 1.5905834319 0 1.7636341347 -1.2149542512 1.1184673389 0 -3.082642258 -0.0097851972 1.25394548 0 -2.2273956674 0.3819841553 1.004086004 0 -0.8342328046 -1.5434092559 -2.4629863785 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 scrf=(smd,Solvent=Water) 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:-.1175,-.427,-.9326;.4071,-1.4976,-.1558;-.6585,.5458,-.0626;.9757,.1676,-1.6481;-1.1467,-.867,-1.8482;-2.4373,-1.2129,-1.3049;2.1737,.9171,-.7054;3.2283,-1.4186,1.5715;2.4975,4.1065,.7146;-3.7002,.7311,1.3233;2.8227,1.1655,-.0044;2.5109,2.0435,.4304;-3.3801,-1.3692,-.8602;-3.3569,-.8522,.0372;2.7681,.4028,.6906;-3.4819,-2.3159,-.6715;2.0316,3.3387,1.0737;2.2234,3.3441,2.0217;2.4989,-.7844,1.5906;1.7636,-1.215,1.1185;-3.0826,-.0098,1.2539;-2.2274,.382,1.0041;-.8342,-1.5434,-2.463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF32 water 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 46 672.4572232921 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) -0.0206046419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423036 0.000000 1.412731 2.306517 0.000000 1.435503 2.307214 2.308131 0.000000 1.446121 2.382570 2.328687 2.369645 0.000000 2.477422 3.080996 2.792895 3.697610 1.442395 0.000000 2.666090 3.042020 2.927942 1.698668 3.938822 5.114476 0.000000 4.295140 3.308864 4.651516 4.237396 5.580279 6.357287 3.428098 0.000000 5.486657 6.044242 4.821054 4.838638 6.677078 7.531638 3.506202 5.638660 0.000000 4.389272 4.901549 3.347690 5.568761 4.374123 3.504462 6.217233 7.258573 7.083448 0.000000 3.470206 3.598606 3.536418 2.666200 4.825642 5.917384 0.987063 3.053746 3.045006 6.670825 0.000000 3.856131 4.160426 3.539977 3.193106 5.200143 6.172529 1.634860 3.715214 2.082464 6.410747 1.028226 0.000000 3.396686 3.854347 3.422064 4.685716 2.493300 1.054075 6.008034 7.041774 8.185904 3.046538 6.755135 6.929390 0.000000 3.408007 3.823827 3.040638 4.759350 2.905124 1.666360 5.854024 6.785243 7.701985 2.068529 6.500753 6.555192 1.035897 0.000000 3.413261 3.146784 3.511390 2.955916 4.835718 5.804232 1.602126 2.074864 3.713630 6.507511 1.033317 1.681034 6.583766 6.286318 0.000000 3.867206 4.007552 4.065907 5.195390 2.989516 1.645913 6.514589 7.131866 8.883739 3.648383 7.232784 7.492164 0.970608 1.630996 6.950533 0.000000 4.777483 5.247932 4.040821 4.310327 6.027219 6.807763 3.008328 4.930717 0.967186 6.302031 2.551710 1.523529 7.429071 6.904610 3.051079 8.088199 0.000000 5.331893 5.610970 4.525541 5.011427 6.638359 7.318110 3.651111 4.888366 1.537816 6.511909 3.034956 2.075213 7.868951 7.258584 3.274173 8.475838 0.967240 0.000000 3.652373 2.816709 3.804207 3.703405 5.012266 5.738779 2.876217 0.966714 4.968718 6.387269 2.539879 3.056692 6.396176 6.058703 1.513902 6.575169 4.181626 4.160155 0.000000 2.892487 1.882460 3.219030 3.191537 4.170438 4.849813 2.835564 1.546587 5.386933 5.803673 2.837060 3.413122 5.513349 5.245998 1.951703 5.650852 4.561777 4.670393 0.974093 0.000000 3.707660 4.047168 2.813956 4.992340 3.755816 2.900256 5.685762 6.474064 6.954996 0.966984 6.151228 6.015131 2.531036 1.505141 5.892295 3.030644 6.115563 6.323932 5.645087 4.995716 0.000000 2.975996 3.437878 1.904215 4.164112 3.295991 2.814067 4.751722 5.773091 6.023275 1.546925 5.209054 5.053820 2.805534 1.932330 5.005399 3.414657 5.185162 5.442364 4.903302 4.300188 0.973324 0.000000 2.025402 2.620375 3.187084 2.620616 0.965973 2.005075 4.265076 5.726842 7.288228 5.265285 5.172600 5.694541 3.013437 3.618316 5.168167 3.288836 6.675055 7.304097 5.302570 4.436621 4.606835 4.203407 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:-.5275,-.7076,-.4553;-.3548,-1.3372,.8092;-.4244,.6912,-.2866;.5456,-1.1385,-1.3058;-1.8074,-1.0187,-1.0524;-2.9858,-.4027,-.4936;2.11,-.6656,-.8424;2.5241,-1.703,2.3986;4.0174,2.2315,-1.3542;-2.7619,2.9264,.578;2.9297,-.428,-.3464;3.1086,.5761,-.4766;-3.7968,.1417,-.0973;-3.3793,.9624,.3774;2.7019,-.6079,.6453;-4.2453,-.4068,.566;3.3557,2.0672,-.6683;3.7185,2.4626,.1364;2.1475,-.8951,2.0244;1.2211,-1.11,1.8134;-2.539,2.0666,.9605;-1.6679,1.8328,.5947;-1.9375,-1.9671,-1.1821; 1.1309712 0.4700880 0.4281975 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= 6.92D-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= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022152665434 -784.038840831946 -0.016688166512 -784.055801988192 -0.016961156246 -784.055932494485 -0.000130506293 -784.055940153425 -0.000007658940 -784.055940956451 -0.000000803027 -784.055940976889 -0.000000020438 -784.055940984677 -0.000000007788 -784.055940984774 -0.000000000096 -784.055940985 9 7.812976786614e+02 -3.191390353940e+03 9.535883921471e+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. PT929.900S Wed Jun 28 14:36:04 2023 -24.65706 -24.65325 -24.65088 -19.19570 -19.19223 -19.15629 -19.15264 -19.15102 -19.13723 -6.85849 -1.20690 -1.16551 -1.16192 -1.09644 -1.09490 -1.04231 -1.03858 -1.03553 -1.02217 -0.59805 -0.59435 -0.58770 -0.58045 -0.57903 -0.55739 -0.55441 -0.55272 -0.53546 -0.51019 -0.50422 -0.45611 -0.44706 -0.43851 -0.42651 -0.42449 -0.41826 -0.41307 -0.40452 -0.40002 -0.39606 -0.38155 -0.37585 -0.35712 -0.35211 -0.34835 -0.33838 -0.00958 0.01011 0.02110 0.02695 0.04897 0.07155 0.07446 0.08680 0.10251 0.11200 0.11715 0.12674 0.13460 0.13573 0.13829 0.14516 0.15210 0.15684 0.16207 0.16778 0.17421 0.17762 0.18391 0.18917 0.19187 0.20094 0.20242 0.21138 0.22535 0.22796 0.23450 0.24116 0.24512 0.24977 0.26352 0.26430 0.27297 0.27520 0.27985 0.28729 0.29685 0.30516 0.31278 0.31665 0.32994 0.33736 0.33823 0.34966 0.35758 0.37809 0.39078 0.39945 0.41580 0.41631 0.43087 0.45105 0.45383 0.47133 0.47553 0.47971 0.48361 0.49142 0.49526 0.50123 0.51413 0.51534 0.52627 0.53230 0.54111 0.56027 0.57229 0.57984 0.59597 0.61138 0.62227 0.62808 0.64134 0.64839 0.65365 0.66157 0.67103 0.69017 0.69852 0.71079 0.72200 0.74223 0.75705 0.78067 0.78830 0.79489 0.79771 0.80979 0.81494 0.82085 0.83310 0.83566 0.85491 0.86108 0.88816 0.90063 0.91415 0.92498 0.93264 0.94828 0.95066 0.96331 0.98085 0.99323 0.99443 1.00090 1.01023 1.01356 1.02152 1.03124 1.04697 1.05398 1.05971 1.07490 1.08444 1.09632 1.10396 1.11802 1.13109 1.13381 1.13860 1.15337 1.15785 1.16952 1.17540 1.18232 1.19632 1.20337 1.21696 1.22485 1.23233 1.23956 1.25307 1.27499 1.27904 1.29647 1.31007 1.31293 1.31535 1.33076 1.33444 1.34160 1.35108 1.36626 1.38583 1.39259 1.40434 1.41671 1.42439 1.42981 1.44607 1.44999 1.46551 1.47570 1.48982 1.50444 1.51841 1.52146 1.52960 1.54517 1.55777 1.57656 1.58887 1.59499 1.60329 1.61326 1.63482 1.64639 1.65942 1.66095 1.66978 1.68748 1.69777 1.71273 1.73216 1.75294 1.75777 1.79580 1.80500 1.82366 1.83919 1.88237 1.91062 1.91963 1.95598 1.96764 1.97703 2.01480 2.02083 2.08475 2.16195 2.19313 2.22653 2.23998 2.25031 2.27026 2.28858 2.32558 2.35294 2.45491 2.50944 2.53338 2.57603 2.66371 2.68612 2.70053 2.71384 2.72771 2.73895 2.76409 2.76993 2.78160 2.78576 2.82317 2.83706 2.88838 2.90799 2.93654 2.98757 3.00678 3.03775 3.11847 3.13027 3.14031 3.14569 3.15857 3.17065 3.20180 3.22529 3.27373 3.28588 3.29279 3.30135 3.31983 3.32664 3.33726 3.36690 3.37534 3.40709 3.41669 3.43004 3.43740 3.44695 3.45508 3.46233 3.49134 3.51083 3.52165 3.54228 3.56416 3.59230 3.66178 3.71510 3.71799 3.74911 3.78340 3.85817 3.89778 3.90381 3.96596 3.98359 4.00780 4.01027 4.02708 4.07228 4.08249 4.09428 4.09831 4.11778 4.15333 4.16933 4.21757 4.22517 4.27870 4.30250 4.32223 4.32461 4.36535 4.38818 4.53521 4.54511 4.60245 4.60841 4.62472 4.64746 4.66142 4.67471 4.68362 4.70695 4.73933 4.74594 4.75944 4.76093 4.78321 4.80688 4.80811 4.83539 4.84429 4.87184 4.89980 4.90770 4.93996 4.95966 4.96652 4.98035 4.98728 5.03175 5.05604 5.06784 5.07391 5.08917 5.08934 5.10423 5.10668 5.13278 5.14747 5.14958 5.16418 5.18075 5.19908 5.22164 5.22643 5.24955 5.25722 5.27460 5.28208 5.28788 5.29766 5.34833 5.38392 5.39876 5.40280 5.41270 5.42315 5.44519 5.45166 5.47817 5.49513 5.49956 5.57203 5.57370 5.57722 5.60519 5.60655 5.61620 5.63187 5.65505 5.68914 5.71219 5.71704 5.73194 5.73764 5.76440 5.83597 5.84052 5.88893 5.92912 5.95237 6.14500 6.39166 6.42676 6.46399 6.53363 6.54798 6.58145 6.64323 6.64914 6.64998 6.65577 6.68395 6.69357 6.70377 6.71169 6.73635 6.75631 6.77726 6.78988 6.81545 6.85565 6.88099 6.93127 6.94703 6.96899 6.97262 6.98437 6.99950 7.01009 7.03561 7.06210 7.08406 7.09751 7.13583 7.15101 7.20831 7.31226 7.34895 7.37625 7.43385 7.46300 7.66181 8.04634 8.05944 14.35275 14.36207 14.37588 14.38293 14.38492 14.38766 14.39190 14.39480 14.39567 14.41053 14.41332 14.41600 14.43013 14.44429 14.46372 14.47194 14.49161 14.53856 14.64331 14.65869 14.66332 14.67736 14.81091 14.82480 14.90674 14.92899 14.96823 15.04369 15.04542 15.04920 16.01680 19.33385 19.34063 19.35215 19.36379 19.39466 19.39866 19.40542 19.41480 19.46018 19.53460 19.54721 19.55170 19.57549 19.62476 19.64755 49.94170 49.95605 49.98857 50.02773 50.03290 50.16253 66.97585 67.05234 67.06387 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 1.360639 -0.509931 -0.496759 -0.517167 -1.046688 0.719808 0.423287 0.305644 0.315870 0.304821 -0.763049 0.669591 -0.694786 0.642192 0.636768 0.312844 -0.639521 0.310312 -0.735066 0.408850 -0.731839 0.419434 0.304746 1.00000 0.9991 1.9711 1.8344 2.8721 15.4748 -34.2639 -58.6634 10.8567 -2.9041 -6.2021 41.2922 -8.4464 -32.8459 10.8567 -2.9041 -6.2021 24.9878 33.9126 2.7500 9.8902 57.2577 13.7227 26.0578 -13.3069 4.7778 -25.9901 -895.4016 -423.1127 -399.7589 323.0277 -170.3919 5.5470 -6.8255 -1.1265 -61.0381 -116.1088 -321.6123 -134.7037 -86.4087 33.0383 10.0651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF32 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.055941 RMSD=7.445e-09 Dipole=0.0384137,0.3403645,1.0767894 Quadrupole=16.0991062,4.4468771,-20.5459833,17.619564,8.4629146,12.148479 PG=C01 [X(B1F3H13O6)] 0 -0.1175380565 -0.4269722646 -0.9325711131 0 0.4071405784 -1.4976348341 -0.1557663742 0 -0.6585306033 0.5458150328 -0.0626171059 0 0.975728776 0.1676015818 -1.6480568103 0 -1.1467149768 -0.8669895051 -1.8482378605 0 -2.43731844 -1.2128571045 -1.3048935803 0 2.173743777 0.9170803543 -0.7054469796 0 3.2282966641 -1.4185857294 1.5714889551 0 2.4974672768 4.1064579335 0.7145980017 0 -3.7002203187 0.7310538577 1.3233262867 0 2.8226864144 1.1654828591 -0.0044020837 0 2.5108893095 2.0435159961 0.4304412136 0 -3.3801128889 -1.3692268377 -0.8601903961 0 -3.3568793441 -0.8521980419 0.0371526814 0 2.7681345724 0.4027821421 0.6906204926 0 -3.4819456868 -2.3158582235 -0.6715125594 0 2.0315624087 3.33872758 1.0737240171 0 2.2233746894 3.3441370345 2.0217387077 0 2.4988992856 -0.7844322652 1.5905834319 0 1.7636341347 -1.2149542512 1.1184673389 0 -3.082642258 -0.0097851972 1.25394548 0 -2.2273956674 0.3819841553 1.004086004 0 -0.8342328046 -1.5434092559 -2.4629863785