Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF34 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1192,-.1613,-.6649;.0535,-1.1328,.329;-1.0655,-.188,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4373,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8904;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4338,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141305/Gau-27283.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141305/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF34 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3913 1.4114 1.3755 1.5016 1.6543 1.1478 0.9643 0.9889 1.2407 0.9611 0.9634 0.9614 0.9633 1.0049 1.0328 1.0325 1.4759 1.5747 1.486 0.9621 0.961 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.5894 110.7075 110.5993 111.0482 106.6641 108.1494 116.0454 120.336 115.3722 112.7639 159.4922 114.12 111.5323 109.0188 107.1317 106.2228 110.2513 113.2928 107.6847 119.9224 114.2684 106.9205 119.6268 121.1388 107.7749 112.6966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5523 173.5977 172.1424 178.7672 181.5232 179.2277 182.6149 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 76.2199 -46.4029 -164.0218 -51.7502 88.9374 -170.8537 -30.1661 69.6315 -149.6809 1.4381 -86.1493 37.9576 133.2915 -102.6016 63.5419 -54.2924 1.7128 129.4183 127.2378 -105.0567 -30.3171 98.3736 83.3499 -147.9594 151.1889 22.5034 37.4615 -91.224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 671.7191877160 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00142 0.00166 0.00239 0.00413 0.00546 0.00764 0.00932 0.01081 0.01218 0.01501 0.01964 0.02668 0.02795 0.02861 0.03320 0.03658 0.04205 0.04405 0.05125 0.05273 0.05398 0.06606 0.06982 0.07665 0.08423 0.09095 0.10053 0.10933 0.11399 0.11423 0.12745 0.13059 0.13427 0.14459 0.15069 0.15735 0.16046 0.16108 0.17756 0.19807 0.20014 0.25559 0.27076 0.30958 0.33967 0.36286 0.40644 0.40943 0.43307 0.44400 0.47905 0.48570 0.50023 0.54595 0.54777 0.54893 0.55093 0.55264 0.55385 0.56478 0.60166 0.82533 -2.79351111e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.69116 2.65564 2.62502 2.81815 3.42065 2.18097 1.82366 1.85351 2.35692 1.82681 1.83138 1.82054 1.82348 1.89216 1.96012 1.94906 2.78535 3.05107 2.82892 1.82039 1.81974 1.83307 1.90468 1.90693 1.92330 1.95670 1.88404 1.88810 2.13795 2.08584 2.01051 2.00099 2.51860 2.02945 1.88960 1.91735 1.86091 1.83441 1.90809 1.97313 1.91136 2.22688 1.97349 1.88897 2.23909 2.20084 1.90682 1.97820 3.06188 2.96906 2.85195 2.94169 3.12411 3.17750 3.10060 3.13446 1.32284 -0.79218 -2.87001 -1.00926 1.48196 -3.08779 -0.59657 1.07446 -2.71750 -0.35824 -1.69969 0.45717 2.12312 -2.00321 1.21047 -0.81403 0.10745 2.50809 2.27695 -1.60560 -0.55157 1.90981 1.37266 -2.44914 -1.89138 0.51205 2.45430 -1.42547 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00035 0.00016 -0.00000 -0.00002 -0.00023 0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00008 0.00001 -0.00023 -0.00011 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00009 0.00006 -0.00003 0.00010 -0.00012 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00008 -0.00013 0.00002 -0.00008 -0.00013 -0.00001 -0.00017 -0.00005 -0.00001 0.00001 -0.00003 0.00009 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00007 0.00006 0.00006 0.00030 0.00004 0.00029 0.00004 0.00028 0.00038 0.00016 0.00018 -0.00003 -0.00001 -0.00031 -0.00021 -0.00024 -0.00082 -0.00020 -0.00078 -0.00023 -0.00057 -0.00027 -0.00061 0.00008 0.00002 0.00011 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00014 0.00005 -0.00001 -0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00007 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00007 0.00005 -0.00004 -0.00014 0.00005 -0.00002 -0.00004 0.00003 -0.00005 -0.00005 -0.00002 0.00013 -0.00011 -0.00000 0.00017 0.00022 0.00002 -0.00007 0.00003 0.00004 -0.00007 -0.00006 0.00004 -0.00004 0.00005 -0.00001 0.00004 0.00005 0.00005 -0.00001 0.00015 -0.00004 0.00012 -0.00003 0.00013 -0.00028 0.00010 0.00001 -0.00009 -0.00018 0.00008 0.00014 -0.00021 -0.00015 -0.00041 -0.00035 0.00025 0.00034 0.00026 0.00035 -0.00023 0.00003 -0.00016 0.00010 0.00000 -0.00002 0.00007 -0.00007 0.00049 0.00021 -0.00001 -0.00003 -0.00029 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00002 -0.00024 -0.00008 0.00010 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00005 0.00000 0.00013 0.00003 0.00004 0.00015 -0.00016 -0.00011 0.00004 -0.00001 -0.00003 -0.00001 -0.00013 -0.00018 -0.00000 0.00005 -0.00024 -0.00001 -0.00000 0.00018 0.00002 -0.00005 -0.00000 0.00012 -0.00009 -0.00008 0.00005 -0.00001 0.00002 -0.00001 0.00006 0.00012 0.00011 0.00005 0.00045 0.00000 0.00041 0.00000 0.00041 0.00009 0.00026 0.00019 -0.00012 -0.00019 -0.00024 -0.00007 -0.00045 -0.00097 -0.00061 -0.00113 0.00002 -0.00023 -0.00001 -0.00026 -0.00015 0.00005 -0.00005 0.00015 2.69116 2.65561 2.62508 2.81808 3.42113 2.18119 1.82365 1.85348 2.35663 1.82682 1.83140 1.82052 1.82348 1.89219 1.96020 1.94904 2.78511 3.05099 2.82901 1.82039 1.81974 1.83306 1.90469 1.90689 1.92331 1.95667 1.88409 1.88810 2.13808 2.08587 2.01056 2.00114 2.51844 2.02934 1.88964 1.91735 1.86088 1.83440 1.90796 1.97295 1.91136 2.22692 1.97325 1.88897 2.23908 2.20102 1.90684 1.97815 3.06188 2.96919 2.85186 2.94161 3.12416 3.17748 3.10062 3.13444 1.32290 -0.79205 -2.86991 -1.00921 1.48242 -3.08779 -0.59616 1.07446 -2.71710 -0.35814 -1.69943 0.45736 2.12301 -2.00340 1.21023 -0.81410 0.10700 2.50711 2.27634 -1.60673 -0.55155 1.90959 1.37265 -2.44940 -1.89153 0.51210 2.45425 -1.42532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001461 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.396747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4241 1.4053 1.3891 1.4913 1.8101 1.1541 0.965 0.9808 1.2472 0.9667 0.9691 0.9634 0.9649 1.0013 1.0373 1.0314 1.4739 1.6146 1.497 0.9633 0.963 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1302 109.2589 110.1972 112.1105 107.9473 108.1803 122.4956 119.5099 115.1939 114.6482 144.3051 116.279 108.2658 109.8563 106.6225 105.1038 109.3253 113.0521 109.5128 127.5906 113.0727 108.2302 128.2902 126.0988 109.2528 113.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 1 1 8 1 1 -1 -1 -1 -1 -2 -2 -2 175.4327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1149 163.405 168.5464 178.9983 182.0571 177.6513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 75.7932 -45.3883 -164.4396 -57.8263 84.9103 -176.9175 -34.181 61.5619 -155.7015 -20.5255 -97.3848 26.1939 121.6459 -114.7753 69.3547 -46.6404 6.1566 143.7028 130.4594 -91.9943 -31.6025 109.4243 78.6479 -140.3253 -108.3678 29.3382 140.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203072146 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:.1192,-.1613,-.6648;.0535,-1.1328,.329;-1.0655,-.1879,-1.4316;.3245,1.0831,-.1158;1.2503,-.448,-1.6099;-2.4005,.4916,-.7296;2.3082,-.6376,-1.2073;2.202,-2.4374,1.5815;-.9845,3.2084,.0426;-2.5581,-.0749,2.8903;3.4368,-.8841,-.7547;3.9748,-.1019,-.5912;-2.9589,.9565,-.0588;-2.5821,1.9129,.0405;3.3853,-1.4282,.0886;-2.8443,.4337,.8242;-1.9349,3.2299,.1985;-2.2893,3.997,-.2615;3.1291,-2.2591,1.4015;3.6048,-3.082,1.5433;-2.5207,-.4224,1.9947;-1.6829,-.8881,1.8946;1.0294,-1.0132,-2.3594; 0.000000 1.391300 0.000000 1.411411 2.290101 0.000000 1.375544 2.276240 2.297557 0.000000 1.501576 2.379180 2.337156 2.331015 0.000000 2.603724 3.127526 1.654335 2.855206 3.871197 0.000000 2.305000 2.772891 3.410962 2.843826 1.147764 4.865765 0.000000 3.816342 2.808319 4.981484 4.335816 3.879237 5.924769 3.320762 0.000000 3.615770 4.472752 3.703396 2.501106 4.592857 3.159566 5.214988 6.663060 0.000000 4.451364 3.807915 4.573809 4.322859 5.907224 3.667370 6.386558 5.472897 4.622362 0.000000 3.396653 3.561321 4.605851 3.736915 2.388012 5.997313 1.240682 3.065176 6.077161 7.062586 0.000000 3.856803 4.157660 5.110627 3.867188 2.929275 6.404401 1.855811 3.649393 5.996186 7.402771 0.963302 0.000000 3.330376 3.686477 2.603690 3.286315 4.700614 0.988874 5.621645 6.390899 2.996670 3.149905 6.691587 7.034214 0.000000 3.478041 4.038052 2.980017 3.026743 4.794235 1.626687 5.654847 6.647322 2.056908 3.474727 6.684513 6.888503 1.032751 0.000000 3.583324 3.353498 4.864049 3.964445 2.898975 6.150675 1.861254 2.155814 6.371415 6.708601 1.004888 1.602703 6.779194 6.839225 0.000000 3.369454 3.331126 2.939191 3.368385 4.844323 1.616886 5.641160 5.855046 3.430519 2.147047 6.609201 6.984989 1.032464 1.694319 6.543357 0.000000 4.057693 4.796215 3.885159 3.132459 5.190606 2.928565 5.910820 7.151506 0.963365 4.307696 6.832891 6.829998 2.506632 1.475912 7.072059 3.006120 0.000000 4.822382 5.670309 4.514514 3.917144 5.839946 3.538350 6.596327 8.060352 1.554630 5.156276 7.540320 7.493224 3.120037 2.126184 7.858504 3.766125 0.962119 0.000000 4.210675 3.446439 5.469053 4.619306 3.984772 6.533312 3.179360 0.961100 6.975769 6.271483 2.575722 3.056069 7.038181 7.202455 1.574715 6.577667 7.564377 8.441737 0.000000 5.055302 4.229173 6.248027 5.555281 4.735490 7.348526 3.901512 1.544335 7.929870 6.988459 3.184330 3.684316 7.871388 8.092308 2.213504 7.380281 8.505098 9.386697 0.961044 0.000000 3.756396 3.147372 3.729923 3.849153 5.216751 2.876071 5.798072 5.151159 4.399318 0.961393 6.577583 6.998693 2.512067 3.045768 6.286967 1.485953 4.112079 4.967493 5.970377 6.693212 0.000000 3.213497 2.350816 3.454708 3.457875 4.591200 3.050368 5.060995 4.194154 4.549629 1.555200 5.764613 6.229577 2.974277 3.477322 5.407458 2.059571 4.460716 5.374091 5.027769 5.735599 0.963691 0.000000 2.103706 2.862480 2.435257 3.150369 0.964323 4.084722 1.761765 4.351268 5.258076 6.427279 2.896101 3.554198 5.007880 5.231082 3.422716 5.218594 5.773512 6.365320 4.483824 5.113095 5.648928 5.046644 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:-.2212,-.4444,-.4676;-.59,.8971,-.4719;.7572,-.6693,-1.4598;.2387,-.8185,.7736;-1.394,-1.3158,-.8141;2.2876,-.1541,-1.1006;-2.3868,-1.2031,-.2492;-3.0351,1.995,.3666;2.4282,-1.5712,1.7198;2.3314,2.9636,.83;-3.4663,-1.0396,.3399;-3.5422,-1.5295,1.1658;3.0357,.2408,-.5884;3.1822,-.3538,.2432;-3.6455,-.067,.5184;2.7245,1.1831,-.3036;3.2734,-1.1933,1.4537;3.9346,-1.8903,1.5057;-3.7633,1.4881,.7361;-4.5736,1.9423,.4897;2.0827,2.4791,.0378;1.1204,2.4365,.0089;-1.5174,-1.4878,-1.7549; 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0.000000 1.424099 0.000000 1.405303 2.305350 0.000000 1.389098 2.294042 2.318186 0.000000 1.491302 2.391339 2.343165 2.333723 0.000000 2.825712 3.350201 1.810128 3.104981 4.070283 0.000000 2.291627 2.806326 3.419365 2.775632 1.154121 5.068659 0.000000 3.096605 2.106810 4.319445 3.383869 3.437047 5.336591 3.057245 0.000000 3.128052 3.785470 3.416796 1.983344 4.253629 3.077936 4.735587 4.830956 0.000000 4.404676 3.531692 4.179568 4.907323 5.700869 3.582863 6.322187 4.757577 5.088195 0.000000 3.362014 3.566434 4.603912 3.602094 2.399356 6.180928 1.247227 3.013433 5.466168 7.071237 0.000000 3.913991 4.288321 5.157649 3.853450 2.976174 6.662057 1.884774 3.669245 5.559053 7.777086 0.964943 0.000000 3.429687 3.717818 2.668782 3.467929 4.806189 0.980836 5.712234 5.544420 2.963566 3.221555 6.741105 7.198028 0.000000 3.437846 3.855867 2.985387 3.057255 4.820807 1.618640 5.618705 5.465031 2.056788 3.812121 6.568891 6.905178 1.037250 0.000000 3.426460 3.259563 4.765372 3.619106 2.844435 6.206595 1.827838 2.182812 5.398450 6.617908 1.001290 1.609364 6.652292 6.472336 0.000000 3.383490 3.259729 2.838911 3.580529 4.824055 1.597818 5.643369 4.986627 3.338841 2.206475 6.592102 7.135092 1.031399 1.687526 6.370909 0.000000 3.722653 4.255861 3.726642 2.789056 4.978291 2.881827 5.562408 5.444761 0.969126 4.838699 6.346003 6.492640 2.501751 1.473944 6.239875 2.965476 0.000000 4.572339 5.190597 4.542314 3.536978 5.730368 3.627807 6.283588 6.292706 1.578237 5.694867 7.029961 7.074383 3.221664 2.198354 6.965905 3.793152 0.963311 0.000000 3.671934 2.925313 4.992439 3.818924 3.701857 6.124411 3.024893 0.966705 5.317900 5.719835 2.589467 3.132154 6.368046 6.207803 1.614558 5.875780 6.025893 6.810805 0.000000 4.553663 3.644954 5.823925 4.740052 4.588451 6.898413 3.890312 1.563411 6.145162 6.055584 3.327741 3.844334 7.087437 6.961657 2.336855 6.502409 6.804685 7.591070 0.962963 0.000000 3.571351 2.827472 3.417491 3.969897 4.944392 2.851927 5.579727 4.210308 4.146271 0.963386 6.362826 7.014118 2.516192 2.995238 5.955031 1.496999 3.956532 4.848335 5.161792 5.617562 0.000000 2.941296 1.962525 3.040861 3.523395 4.207082 3.032776 4.762201 3.344433 4.147955 1.576491 5.500883 6.202644 2.973131 3.377879 5.075400 2.081507 4.184252 5.130882 4.305152 4.772357 0.970017 0.000000 2.092972 2.841115 2.463975 3.171692 0.965037 4.273607 1.786695 4.029415 5.007798 5.902364 2.941979 3.592786 5.107476 5.290286 3.452689 5.127053 5.648880 6.412475 4.327231 5.135380 5.239065 4.501274 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:-.2715,-.4557,-.5538;-.4338,.9534,-.4262;.7747,-.7191,-1.4543;-.0332,-1.0048,.6997;-1.5151,-1.0696,-1.102;2.5172,-.5234,-1.0047;-2.5143,-.9264,-.5423;-1.9582,1.7772,.7722;1.5758,-1.3498,1.8068;2.4095,3.0382,-.6303;-3.5661,-.6753,.0791;-3.8709,-1.3531,.6946;3.1341,-.0906,-.3769;2.9849,-.5423,.5448;-3.4455,.1933,.5622;2.8239,.892,-.3297;2.5215,-1.138,1.8108;2.9897,-1.7671,2.3704;-2.8236,1.5639,1.1466;-3.2786,2.3896,1.3431;2.099,2.2004,-.2702;1.1452,2.1188,-.4267;-1.588,-1.0607,-2.0642; 1.2152293 0.5174047 0.4812658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -4.43644124e-01 2.34285342e-01 9.76697829e-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 0.003798187 -0.001293134 -0.004000471 -0.000290705 -0.005161122 0.006835939 -0.004796198 -0.000562547 -0.004063852 -0.000378981 0.008431745 0.003425270 0.000756287 -0.000911452 -0.002047542 -0.000703345 -0.000035241 -0.000654157 -0.003128810 0.000452050 -0.000501008 -0.004127501 -0.000400652 0.001349039 0.004158225 -0.000684909 0.000003461 -0.000880810 0.000106064 0.003248744 0.002392961 -0.000302607 0.001302561 0.001819786 0.001105743 -0.000224650 -0.000140816 -0.000357341 0.000210938 -0.000876184 -0.002021972 0.000050232 0.000498573 0.000843234 -0.000795234 -0.000627928 0.001455794 -0.001835303 -0.000974196 -0.000756680 0.000213532 -0.001052002 0.003035466 -0.000412223 0.000897004 0.001518923 -0.001356659 0.002083279 -0.002888725 0.001505493 -0.001187781 0.000546244 -0.001028190 0.004241535 -0.002325269 -0.000955800 -0.001480579 0.000206389 -0.000270118 0.008431745 0.002344316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901516865951 -783.901517939647 -0.000001073696 -783.901517938978 0.000000000668 -783.901517954641 -0.000000015663 -783.901517955147 -0.000000000506 -783.901517955183 -0.000000000036 -783.901517955 6 7.815359919157e+02 -3.227195842362e+03 9.711693323774e+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) PT12419S Wed Jun 28 11:06:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.970561 -0.406646 -0.424852 -0.370432 -0.786708 0.353342 0.613412 0.308865 0.321883 0.315386 -0.657628 0.315787 -0.583343 0.508534 0.472614 0.510495 -0.581462 0.324395 -0.588624 0.317475 -0.579870 0.318026 0.328791 1.00000 -24.80327 -24.80104 -24.79487 -19.34775 -19.31857 -19.31141 -19.30170 -19.30069 -19.28493 -7.02178 -1.35854 -1.31634 -1.31116 -1.25410 -1.22352 -1.19375 -1.19103 -1.18653 -1.17117 -0.75567 -0.75175 -0.74994 -0.73980 -0.72524 -0.71606 -0.71363 -0.70067 -0.68442 -0.66002 -0.65630 -0.60958 -0.60057 -0.57696 -0.57036 -0.56531 -0.56197 -0.55123 -0.54629 -0.54316 -0.53327 -0.52501 -0.51341 -0.50402 -0.49882 -0.49284 -0.47869 -0.14467 -0.12295 -0.11107 -0.10598 -0.08079 -0.06895 -0.05078 -0.04024 -0.02698 -0.02006 -0.00483 -0.00188 0.00726 0.00975 0.01133 0.01551 0.02283 0.02803 0.03750 0.04262 0.04908 0.05254 0.06423 0.06727 0.07194 0.07841 0.08515 0.09132 0.09551 0.10271 0.11258 0.11759 0.12210 0.12917 0.13681 0.14004 0.14331 0.14775 0.16138 0.17131 0.17837 0.18408 0.18783 0.19557 0.20069 0.21596 0.22919 0.23877 0.25324 0.27577 0.27963 0.31610 0.32268 0.33629 0.34399 0.35825 0.36429 0.36631 0.36816 0.37219 0.39008 0.39830 0.40365 0.41105 0.42765 0.43626 0.44063 0.45336 0.46360 0.47808 0.48659 0.51599 0.53496 0.61712 0.74708 0.76865 0.77915 0.79999 0.80536 0.81010 0.82429 0.83130 0.84767 0.85775 0.86080 0.87630 0.88544 0.88811 0.89878 0.90708 0.92224 0.93154 0.95351 1.03715 1.04961 1.08354 1.09814 1.10506 1.11234 1.12974 1.15094 1.16879 1.18228 1.18474 1.20423 1.21415 1.21947 1.24202 1.25496 1.26537 1.27741 1.28185 1.28697 1.28903 1.30466 1.31759 1.32743 1.34813 1.35935 1.36936 1.38377 1.38902 1.41341 1.43325 1.45188 1.48352 1.50305 1.52593 1.56075 1.57012 1.58999 1.60767 1.65576 1.71162 1.72455 1.75675 1.78970 1.83192 1.85046 1.86249 1.86817 1.87129 1.87833 1.89104 1.95422 1.98788 2.01103 2.03576 2.06247 2.07153 2.08357 2.09795 2.12057 2.15693 2.17423 2.21755 2.23336 2.31239 2.32375 2.32497 2.39143 2.47654 2.50130 2.50561 2.52167 2.53809 2.58557 2.59257 2.68957 2.69671 2.93587 2.97590 2.98015 2.98132 2.98588 2.99114 3.00710 3.03636 3.07922 3.09061 3.11990 3.12716 3.13519 3.16020 3.18709 3.19711 3.31544 3.43271 3.49008 3.54713 3.56055 3.56595 3.62448 3.62857 3.64750 3.65514 3.66214 3.66838 3.67687 3.68361 3.69506 3.69951 3.72002 3.74061 3.74825 3.75635 3.77880 3.80611 3.83557 3.94162 4.08802 4.10537 4.23308 4.49790 4.52718 4.78285 4.79408 4.80076 4.83217 4.87752 4.93492 5.10174 5.13596 5.20512 5.20866 5.34487 5.46915 5.48704 5.49578 5.50227 5.51830 5.63739 5.77346 6.15727 6.16723 6.23326 6.26866 6.33262 6.37226 6.41279 6.47478 6.48058 14.38712 49.69460 49.70461 49.73176 49.73415 49.74191 49.76939 66.67782 66.69353 66.70037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.963918 -0.426153 -0.402350 -0.397243 -0.740803 0.336486 0.585944 0.310694 0.336505 0.338353 -0.621706 0.320191 -0.457332 0.470864 0.447584 0.457695 -0.618080 0.344112 -0.613534 0.328704 -0.617118 0.324469 0.328803 1.00000 -2.54248433e-01 4.63090550e-01 3.17119054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6462 1.1771 0.8060 1.5661 -16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893 15.9555 -0.8864 -15.0691 -0.5088 0.0279 -5.8893 -30.7882 49.6462 1.0216 4.4811 -4.1603 40.5410 4.6660 -19.8732 12.1758 -34.7823 -1358.6008 -347.2249 -326.3131 -13.8236 -70.2347 7.0863 -38.3382 67.2020 -30.7136 -154.1170 -257.4132 -101.5015 -53.3929 -32.7719 -39.9427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.901518 9.708E-9 9.38E-6 8.3126879,0.3144716,-8.6271595,-6.18768,-4.6246453,-4.6002911 C01 [X(B1F3H13O6)] 0.2787717 -0.1650484 0.5241231 -0.000007424 -0.000001988 -0.000004448 0.000004908 -0.000005312 0.000001119 0.000004438 -0.000000455 -0.000001799 0.000000647 0.000009033 0.000000097 -0.000027867 -0.000010965 -0.000004874 0.000003289 0.000011865 0.000003048 0.000037467 0.000008062 0.000008624 -0.000004373 0.000002608 -0.000006683 0.000003305 -0.000002611 -0.000003920 0.000005322 0.000001884 0.000001285 -0.000017108 -0.000017375 -0.000000843 -0.000006459 0.000010488 -0.000005228 -0.000009806 -0.000021027 -0.000006069 0.000010813 0.000000006 0.000007455 -0.000001940 0.000003948 0.000004901 0.000005792 0.000015232 -0.000005615 -0.000015197 0.000001166 0.000002630 0.000005374 0.000002695 0.000000515 0.000014598 -0.000001881 0.000000010 -0.000002620 -0.000001740 0.000006698 -0.000012308 -0.000012944 0.000013401 0.000001954 0.000004702 -0.000007586 0.000007194 0.000004610 -0.000002719 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:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF34 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; Optimization basicity/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4241 1.4053 1.3891 1.4913 1.8101 1.1541 0.965 0.9808 1.2472 0.9667 0.9691 0.9634 0.9649 1.0013 1.0373 1.0314 1.4739 1.6146 1.497 0.9633 0.963 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1302 109.2589 110.1972 112.1105 107.9473 108.1803 122.4956 119.5099 115.1939 114.6482 144.3051 116.279 108.2658 109.8563 106.6225 105.1038 109.3253 113.0521 109.5128 127.5906 113.0727 108.2302 128.2902 126.0988 109.2528 113.3425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 175.4327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1149 163.405 168.5464 178.9983 182.0571 177.6513 179.5911 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 75.7932 -45.3883 -164.4396 -57.8263 84.9103 -176.9175 -34.181 61.5619 -155.7015 -20.5255 -97.3848 26.1939 121.6459 -114.7753 69.3547 -46.6404 6.1566 143.7028 130.4594 -91.9943 -31.6025 109.4243 78.6479 -140.3253 -108.3678 29.3382 140.6208 -81.6732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00097 0.00118 0.00143 0.00160 0.00231 0.00275 0.00393 0.00459 0.00584 0.00854 0.00987 0.01053 0.01222 0.01964 0.02100 0.02214 0.02712 0.02796 0.03063 0.03184 0.03350 0.03728 0.04052 0.04099 0.04596 0.04822 0.04959 0.05449 0.06054 0.06364 0.07094 0.07775 0.08166 0.08883 0.09266 0.09513 0.09822 0.10676 0.11308 0.13960 0.15036 0.19714 0.22866 0.25914 0.26201 0.29762 0.32393 0.35956 0.37646 0.39836 0.41027 0.43310 0.45285 0.50696 0.51134 0.52076 0.52882 0.53060 0.53698 0.53736 0.53866 0.74080 Angle between quadratic step and forces= 62.04 degrees. 1 2 3 0.00142346 0.00000197 0.00000000 0.00000098 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.69116 2.65564 2.62502 2.81815 3.42065 2.18097 1.82366 1.85351 2.35692 1.82681 1.83138 1.82054 1.82348 1.89216 1.96012 1.94906 2.78535 3.05107 2.82892 1.82039 1.81974 1.83307 1.90468 1.90693 1.92330 1.95670 1.88404 1.88810 2.13795 2.08584 2.01051 2.00099 2.51860 2.02945 1.88960 1.91735 1.86091 1.83441 1.90809 1.97313 1.91136 2.22688 1.97349 1.88897 2.23909 2.20084 1.90682 1.97820 3.06188 2.96906 2.85195 2.94169 3.12411 3.17750 3.10060 3.13446 1.32284 -0.79218 -2.87001 -1.00926 1.48196 -3.08779 -0.59657 1.07446 -2.71750 -0.35824 -1.69969 0.45717 2.12312 -2.00321 1.21047 -0.81403 0.10745 2.50809 2.27695 -1.60560 -0.55157 1.90981 1.37266 -2.44914 -1.89138 0.51205 2.45430 -1.42547 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00048 0.00011 0.00032 -0.00090 -0.00125 0.00387 -0.00006 0.00005 -0.00474 0.00010 0.00004 -0.00002 0.00007 0.00053 0.00004 -0.00012 -0.00004 -0.00268 0.00045 0.00000 0.00002 0.00002 -0.00020 -0.00043 0.00007 -0.00019 0.00059 0.00018 -0.00024 0.00014 0.00011 0.00102 0.00106 -0.00155 -0.00044 0.00021 -0.00013 0.00000 -0.00008 -0.00052 -0.00004 0.00010 -0.00089 0.00015 0.00002 0.00039 0.00002 -0.00061 -0.00042 -0.00027 0.00044 -0.00036 0.00043 -0.00019 0.00015 0.00004 -0.00075 0.00006 -0.00043 -0.00048 0.00185 -0.00063 0.00170 -0.00085 0.00148 -0.00064 0.00221 0.00078 0.00022 -0.00121 0.00020 0.00034 -0.00087 -0.00217 -0.00302 -0.00432 0.00096 -0.00007 0.00083 -0.00020 0.00012 -0.00040 0.00037 -0.00015 0.00048 0.00011 0.00032 -0.00090 -0.00125 0.00387 -0.00006 0.00005 -0.00474 0.00010 0.00004 -0.00002 0.00007 0.00053 0.00004 -0.00012 -0.00004 -0.00268 0.00045 0.00000 0.00002 0.00002 -0.00020 -0.00043 0.00007 -0.00019 0.00059 0.00018 -0.00024 0.00014 0.00011 0.00102 0.00106 -0.00155 -0.00044 0.00021 -0.00013 0.00000 -0.00008 -0.00052 -0.00004 0.00010 -0.00089 0.00015 0.00002 0.00039 0.00002 -0.00061 -0.00042 -0.00027 0.00044 -0.00036 0.00043 -0.00019 0.00015 0.00004 -0.00075 0.00006 -0.00043 -0.00048 0.00185 -0.00063 0.00170 -0.00085 0.00148 -0.00064 0.00221 0.00078 0.00022 -0.00121 0.00020 0.00034 -0.00087 -0.00217 -0.00302 -0.00432 0.00096 -0.00007 0.00083 -0.00020 0.00012 -0.00040 0.00037 -0.00015 2.69164 2.65575 2.62533 2.81725 3.41940 2.18484 1.82359 1.85357 2.35218 1.82690 1.83142 1.82052 1.82355 1.89270 1.96016 1.94894 2.78531 3.04839 2.82937 1.82040 1.81975 1.83308 1.90448 1.90650 1.92337 1.95650 1.88463 1.88828 2.13771 2.08598 2.01062 2.00201 2.51966 2.02790 1.88916 1.91756 1.86079 1.83441 1.90801 1.97261 1.91132 2.22697 1.97260 1.88913 2.23911 2.20123 1.90684 1.97759 3.06146 2.96879 2.85239 2.94133 3.12454 3.17731 3.10075 3.13449 1.32209 -0.79212 -2.87044 -1.00973 1.48381 -3.08842 -0.59488 1.07361 -2.71603 -0.35887 -1.69748 0.45795 2.12334 -2.00442 1.21067 -0.81369 0.10658 2.50592 2.27392 -1.60993 -0.55060 1.90974 1.37350 -2.44934 -1.89125 0.51165 2.45467 -1.42561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.004117 0.001424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.305260e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.6106129180 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) -0.0216128041 0.000000 1.424099 0.000000 1.405303 2.305350 0.000000 1.389098 2.294042 2.318186 0.000000 1.491302 2.391339 2.343165 2.333723 0.000000 2.825712 3.350201 1.810128 3.104981 4.070283 0.000000 2.291627 2.806326 3.419365 2.775632 1.154121 5.068659 0.000000 3.096605 2.106810 4.319445 3.383869 3.437047 5.336591 3.057245 0.000000 3.128052 3.785470 3.416796 1.983344 4.253629 3.077936 4.735587 4.830956 0.000000 4.404676 3.531692 4.179568 4.907323 5.700869 3.582863 6.322187 4.757577 5.088195 0.000000 3.362014 3.566434 4.603912 3.602094 2.399356 6.180928 1.247227 3.013433 5.466168 7.071237 0.000000 3.913991 4.288321 5.157649 3.853450 2.976174 6.662057 1.884774 3.669245 5.559053 7.777086 0.964943 0.000000 3.429687 3.717818 2.668782 3.467929 4.806189 0.980836 5.712234 5.544420 2.963566 3.221555 6.741105 7.198028 0.000000 3.437846 3.855867 2.985387 3.057255 4.820807 1.618640 5.618705 5.465031 2.056788 3.812121 6.568891 6.905178 1.037250 0.000000 3.426460 3.259563 4.765372 3.619106 2.844435 6.206595 1.827838 2.182812 5.398450 6.617908 1.001290 1.609364 6.652292 6.472336 0.000000 3.383490 3.259729 2.838911 3.580529 4.824055 1.597818 5.643369 4.986627 3.338841 2.206475 6.592102 7.135092 1.031399 1.687526 6.370909 0.000000 3.722653 4.255861 3.726642 2.789056 4.978291 2.881827 5.562408 5.444761 0.969126 4.838699 6.346003 6.492640 2.501751 1.473944 6.239875 2.965476 0.000000 4.572339 5.190597 4.542314 3.536978 5.730368 3.627807 6.283588 6.292706 1.578237 5.694867 7.029961 7.074383 3.221664 2.198354 6.965905 3.793152 0.963311 0.000000 3.671934 2.925313 4.992439 3.818924 3.701857 6.124411 3.024893 0.966705 5.317900 5.719835 2.589467 3.132154 6.368046 6.207803 1.614558 5.875780 6.025893 6.810805 0.000000 4.553663 3.644954 5.823925 4.740052 4.588451 6.898413 3.890312 1.563411 6.145162 6.055584 3.327741 3.844334 7.087437 6.961657 2.336855 6.502409 6.804685 7.591070 0.962963 0.000000 3.571351 2.827472 3.417491 3.969897 4.944392 2.851927 5.579727 4.210308 4.146271 0.963386 6.362826 7.014118 2.516192 2.995238 5.955031 1.496999 3.956532 4.848335 5.161792 5.617562 0.000000 2.941296 1.962525 3.040861 3.523395 4.207082 3.032776 4.762201 3.344433 4.147955 1.576491 5.500883 6.202644 2.973131 3.377879 5.075400 2.081507 4.184252 5.130882 4.305152 4.772357 0.970017 0.000000 2.092972 2.841115 2.463975 3.171692 0.965037 4.273607 1.786695 4.029415 5.007798 5.902364 2.941979 3.592786 5.107476 5.290286 3.452689 5.127053 5.648880 6.412475 4.327231 5.135380 5.239065 4.501274 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:-.2715,-.4557,-.5538;-.4338,.9534,-.4262;.7747,-.7191,-1.4543;-.0332,-1.0048,.6997;-1.5151,-1.0696,-1.102;2.5172,-.5234,-1.0047;-2.5143,-.9264,-.5423;-1.9582,1.7772,.7722;1.5758,-1.3498,1.8068;2.4095,3.0382,-.6303;-3.5661,-.6753,.0791;-3.8709,-1.3531,.6946;3.1341,-.0906,-.3769;2.9849,-.5423,.5448;-3.4455,.1933,.5622;2.8239,.892,-.3297;2.5215,-1.138,1.8108;2.9897,-1.7671,2.3704;-2.8236,1.5639,1.1466;-3.2786,2.3896,1.3431;2.099,2.2004,-.2702;1.1452,2.1188,-.4267;-1.588,-1.0607,-2.0642; 1.2152293 0.5174047 0.4812658 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= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517955198 -783.901517955 1 7.815359892795e+02 -3.227195837203e+03 9.711693298548e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.73D+01 7.91D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.78D+00 1.56D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.49D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.03D-05 6.95D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.27D-08 2.09D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.78D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.17D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.378 0.283 62.637 -1.753 -0.650 58.564 74.973 0.090 74.171 -2.682 -1.367 71.642 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3217S Wed Jun 28 11:13:50 2023 -24.80327 -24.80104 -24.79487 -19.34775 -19.31857 -19.31141 -19.30170 -19.30069 -19.28493 -7.02178 -1.35854 -1.31634 -1.31116 -1.25410 -1.22352 -1.19375 -1.19103 -1.18653 -1.17117 -0.75567 -0.75175 -0.74994 -0.73980 -0.72524 -0.71606 -0.71363 -0.70067 -0.68442 -0.66002 -0.65630 -0.60958 -0.60057 -0.57696 -0.57036 -0.56531 -0.56197 -0.55123 -0.54629 -0.54316 -0.53327 -0.52501 -0.51341 -0.50402 -0.49882 -0.49284 -0.47869 -0.14467 -0.12295 -0.11107 -0.10598 -0.08079 -0.06895 -0.05078 -0.04024 -0.02698 -0.02006 -0.00483 -0.00188 0.00726 0.00975 0.01133 0.01551 0.02283 0.02803 0.03750 0.04262 0.04908 0.05254 0.06423 0.06727 0.07194 0.07841 0.08515 0.09132 0.09551 0.10271 0.11258 0.11759 0.12210 0.12917 0.13681 0.14004 0.14331 0.14775 0.16138 0.17131 0.17837 0.18408 0.18783 0.19557 0.20069 0.21596 0.22919 0.23877 0.25324 0.27577 0.27963 0.31610 0.32268 0.33629 0.34399 0.35825 0.36429 0.36631 0.36816 0.37219 0.39008 0.39830 0.40365 0.41105 0.42765 0.43626 0.44063 0.45336 0.46360 0.47808 0.48659 0.51599 0.53496 0.61712 0.74708 0.76865 0.77915 0.79999 0.80536 0.81010 0.82429 0.83130 0.84767 0.85775 0.86080 0.87630 0.88544 0.88811 0.89878 0.90708 0.92224 0.93154 0.95351 1.03715 1.04961 1.08354 1.09814 1.10506 1.11234 1.12974 1.15094 1.16879 1.18228 1.18474 1.20423 1.21415 1.21947 1.24202 1.25496 1.26537 1.27741 1.28185 1.28697 1.28903 1.30466 1.31759 1.32743 1.34813 1.35935 1.36936 1.38377 1.38902 1.41341 1.43325 1.45188 1.48352 1.50305 1.52593 1.56075 1.57012 1.58999 1.60767 1.65576 1.71162 1.72455 1.75675 1.78970 1.83192 1.85046 1.86249 1.86817 1.87129 1.87833 1.89104 1.95422 1.98788 2.01103 2.03576 2.06247 2.07153 2.08357 2.09795 2.12057 2.15693 2.17423 2.21755 2.23336 2.31239 2.32375 2.32497 2.39143 2.47654 2.50130 2.50561 2.52167 2.53809 2.58557 2.59257 2.68957 2.69671 2.93587 2.97590 2.98015 2.98132 2.98588 2.99114 3.00710 3.03636 3.07922 3.09061 3.11990 3.12716 3.13519 3.16020 3.18709 3.19711 3.31544 3.43271 3.49008 3.54713 3.56055 3.56595 3.62448 3.62857 3.64750 3.65514 3.66214 3.66838 3.67687 3.68361 3.69506 3.69951 3.72002 3.74061 3.74825 3.75636 3.77880 3.80611 3.83557 3.94162 4.08802 4.10537 4.23308 4.49790 4.52718 4.78285 4.79408 4.80076 4.83217 4.87752 4.93492 5.10174 5.13596 5.20512 5.20866 5.34487 5.46915 5.48704 5.49579 5.50227 5.51830 5.63739 5.77346 6.15727 6.16723 6.23326 6.26866 6.33262 6.37226 6.41279 6.47478 6.48058 14.38712 49.69461 49.70461 49.73176 49.73415 49.74191 49.76939 66.67782 66.69353 66.70037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.963917 -0.426153 -0.402350 -0.397243 -0.740803 0.336486 0.585944 0.310694 0.336505 0.338353 -0.621706 0.320191 -0.457332 0.470864 0.447584 0.457695 -0.618080 0.344112 -0.613534 0.328704 -0.617118 0.324469 0.328803 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.963917 -0.426153 -0.402350 -0.397243 0.173944 0.146069 0.807712 0.062536 0.025864 0.045704 1.00000 -2.54248382e-01 4.63090597e-01 3.17119590e-01 6.73779249e+01 2.82971859e-01 6.26365294e+01 -1.75277433e+00 -6.50413115e-01 5.85639562e+01 -3.5236 -0.0003 0.0007 0.0007 4.0429 5.3588 19.9733 34.8453 48.9373 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.901518 2.269E-9 9.376E-6 0.1720312 0.1911031 -783.7104148 -783.7094706 -783.7777442 8.3126873,0.3144715,-8.6271589,-6.1876792,-4.6246449,-4.6002891 C01 [X(B1F3H13O6)] 0.2787718 -0.165048 0.5241235 1.9916059 -0.1342191 -0.1156627 -0.1893796 1.8349155 -0.020606 -0.1906749 0.043233 1.828795 -0.6726073 0.0392327 0.0752533 0.0222223 -0.6307715 0.2821865 0.0901931 0.2740289 -0.9316462 -1.1511439 0.1456578 -0.107818 0.1226353 -0.4951389 -0.0491782 -0.1483211 -0.0313406 -0.5743024 -0.5413919 -0.0477477 0.0052975 0.0178773 -1.0494484 -0.1563941 0.0298191 -0.1845503 -0.48414 -1.4921461 0.2471318 0.0482043 0.2324144 -0.5446519 -0.0677402 0.0776408 -0.1044048 -0.827518 0.5563995 -0.1275401 -0.0637842 -0.1596836 0.3826994 0.0994352 -0.1228379 0.1204343 0.4724166 1.7870656 -0.1739162 0.4151846 -0.1058065 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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:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read 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:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.6106129180 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) -0.0216128041 0.000000 1.424099 0.000000 1.405303 2.305350 0.000000 1.389098 2.294042 2.318186 0.000000 1.491302 2.391339 2.343165 2.333723 0.000000 2.825712 3.350201 1.810128 3.104981 4.070283 0.000000 2.291627 2.806326 3.419365 2.775632 1.154121 5.068659 0.000000 3.096605 2.106810 4.319445 3.383869 3.437047 5.336591 3.057245 0.000000 3.128052 3.785470 3.416796 1.983344 4.253629 3.077936 4.735587 4.830956 0.000000 4.404676 3.531692 4.179568 4.907323 5.700869 3.582863 6.322187 4.757577 5.088195 0.000000 3.362014 3.566434 4.603912 3.602094 2.399356 6.180928 1.247227 3.013433 5.466168 7.071237 0.000000 3.913991 4.288321 5.157649 3.853450 2.976174 6.662057 1.884774 3.669245 5.559053 7.777086 0.964943 0.000000 3.429687 3.717818 2.668782 3.467929 4.806189 0.980836 5.712234 5.544420 2.963566 3.221555 6.741105 7.198028 0.000000 3.437846 3.855867 2.985387 3.057255 4.820807 1.618640 5.618705 5.465031 2.056788 3.812121 6.568891 6.905178 1.037250 0.000000 3.426460 3.259563 4.765372 3.619106 2.844435 6.206595 1.827838 2.182812 5.398450 6.617908 1.001290 1.609364 6.652292 6.472336 0.000000 3.383490 3.259729 2.838911 3.580529 4.824055 1.597818 5.643369 4.986627 3.338841 2.206475 6.592102 7.135092 1.031399 1.687526 6.370909 0.000000 3.722653 4.255861 3.726642 2.789056 4.978291 2.881827 5.562408 5.444761 0.969126 4.838699 6.346003 6.492640 2.501751 1.473944 6.239875 2.965476 0.000000 4.572339 5.190597 4.542314 3.536978 5.730368 3.627807 6.283588 6.292706 1.578237 5.694867 7.029961 7.074383 3.221664 2.198354 6.965905 3.793152 0.963311 0.000000 3.671934 2.925313 4.992439 3.818924 3.701857 6.124411 3.024893 0.966705 5.317900 5.719835 2.589467 3.132154 6.368046 6.207803 1.614558 5.875780 6.025893 6.810805 0.000000 4.553663 3.644954 5.823925 4.740052 4.588451 6.898413 3.890312 1.563411 6.145162 6.055584 3.327741 3.844334 7.087437 6.961657 2.336855 6.502409 6.804685 7.591070 0.962963 0.000000 3.571351 2.827472 3.417491 3.969897 4.944392 2.851927 5.579727 4.210308 4.146271 0.963386 6.362826 7.014118 2.516192 2.995238 5.955031 1.496999 3.956532 4.848335 5.161792 5.617562 0.000000 2.941296 1.962525 3.040861 3.523395 4.207082 3.032776 4.762201 3.344433 4.147955 1.576491 5.500883 6.202644 2.973131 3.377879 5.075400 2.081507 4.184252 5.130882 4.305152 4.772357 0.970017 0.000000 2.092972 2.841115 2.463975 3.171692 0.965037 4.273607 1.786695 4.029415 5.007798 5.902364 2.941979 3.592786 5.107476 5.290286 3.452689 5.127053 5.648880 6.412475 4.327231 5.135380 5.239065 4.501274 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:-.2715,-.4557,-.5538;-.4338,.9534,-.4262;.7747,-.7191,-1.4543;-.0332,-1.0048,.6997;-1.5151,-1.0696,-1.102;2.5172,-.5234,-1.0047;-2.5143,-.9264,-.5423;-1.9582,1.7772,.7722;1.5758,-1.3498,1.8068;2.4095,3.0382,-.6303;-3.5661,-.6753,.0791;-3.8709,-1.3531,.6946;3.1341,-.0906,-.3769;2.9849,-.5423,.5448;-3.4455,.1933,.5622;2.8239,.892,-.3297;2.5215,-1.138,1.8108;2.9897,-1.7671,2.3704;-2.8236,1.5639,1.1466;-3.2786,2.3896,1.3431;2.099,2.2004,-.2702;1.1452,2.1188,-.4267;-1.588,-1.0607,-2.0642; 1.2152293 0.5174047 0.4812658 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= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517955195 -783.901517955 1 7.815359945393e+02 -3.227195839863e+03 9.711693272550e+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. PT43.600S Wed Jun 28 11:13:56 2023 -24.80327 -24.80104 -24.79487 -19.34775 -19.31857 -19.31141 -19.30170 -19.30069 -19.28493 -7.02178 -1.35854 -1.31634 -1.31116 -1.25410 -1.22352 -1.19375 -1.19103 -1.18653 -1.17117 -0.75567 -0.75175 -0.74994 -0.73980 -0.72524 -0.71606 -0.71363 -0.70067 -0.68442 -0.66002 -0.65630 -0.60958 -0.60057 -0.57696 -0.57036 -0.56531 -0.56197 -0.55123 -0.54629 -0.54316 -0.53327 -0.52501 -0.51341 -0.50402 -0.49882 -0.49284 -0.47869 -0.14467 -0.12295 -0.11107 -0.10598 -0.08079 -0.06895 -0.05078 -0.04024 -0.02698 -0.02006 -0.00483 -0.00188 0.00726 0.00975 0.01133 0.01551 0.02283 0.02803 0.03750 0.04262 0.04908 0.05254 0.06423 0.06727 0.07194 0.07841 0.08515 0.09132 0.09551 0.10271 0.11258 0.11759 0.12210 0.12917 0.13681 0.14004 0.14331 0.14775 0.16138 0.17131 0.17837 0.18408 0.18783 0.19557 0.20069 0.21596 0.22919 0.23877 0.25324 0.27577 0.27963 0.31610 0.32268 0.33629 0.34399 0.35825 0.36429 0.36631 0.36816 0.37219 0.39008 0.39830 0.40365 0.41105 0.42765 0.43626 0.44063 0.45336 0.46360 0.47808 0.48659 0.51599 0.53496 0.61712 0.74708 0.76865 0.77915 0.79999 0.80536 0.81010 0.82429 0.83130 0.84767 0.85775 0.86080 0.87630 0.88544 0.88811 0.89878 0.90708 0.92224 0.93154 0.95351 1.03715 1.04961 1.08354 1.09814 1.10506 1.11234 1.12974 1.15094 1.16879 1.18228 1.18474 1.20423 1.21415 1.21947 1.24202 1.25496 1.26537 1.27741 1.28185 1.28697 1.28903 1.30466 1.31759 1.32743 1.34813 1.35935 1.36936 1.38377 1.38902 1.41341 1.43325 1.45188 1.48352 1.50305 1.52593 1.56075 1.57012 1.58999 1.60767 1.65576 1.71162 1.72455 1.75675 1.78970 1.83192 1.85046 1.86249 1.86817 1.87129 1.87833 1.89104 1.95422 1.98788 2.01103 2.03576 2.06247 2.07153 2.08357 2.09795 2.12057 2.15693 2.17423 2.21755 2.23336 2.31239 2.32375 2.32497 2.39143 2.47654 2.50130 2.50561 2.52167 2.53809 2.58557 2.59257 2.68957 2.69671 2.93587 2.97590 2.98015 2.98132 2.98588 2.99114 3.00710 3.03636 3.07922 3.09061 3.11990 3.12716 3.13519 3.16020 3.18709 3.19711 3.31544 3.43271 3.49008 3.54713 3.56055 3.56595 3.62448 3.62857 3.64750 3.65514 3.66214 3.66838 3.67687 3.68361 3.69506 3.69951 3.72002 3.74061 3.74825 3.75635 3.77880 3.80611 3.83557 3.94162 4.08802 4.10537 4.23308 4.49790 4.52718 4.78285 4.79408 4.80076 4.83217 4.87752 4.93492 5.10174 5.13596 5.20512 5.20866 5.34487 5.46915 5.48704 5.49578 5.50227 5.51830 5.63739 5.77346 6.15727 6.16723 6.23326 6.26866 6.33262 6.37226 6.41279 6.47478 6.48058 14.38712 49.69460 49.70461 49.73176 49.73415 49.74191 49.76939 66.67782 66.69353 66.70037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.963917 -0.426153 -0.402350 -0.397243 -0.740803 0.336486 0.585944 0.310695 0.336505 0.338353 -0.621706 0.320191 -0.457332 0.470864 0.447584 0.457695 -0.618080 0.344112 -0.613535 0.328704 -0.617118 0.324469 0.328803 1.00000 -0.6462 1.1771 0.8060 1.5661 -16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893 15.9555 -0.8864 -15.0691 -0.5088 0.0279 -5.8893 -30.7882 49.6462 1.0216 4.4811 -4.1603 40.5410 4.6660 -19.8732 12.1758 -34.7823 -1358.6008 -347.2248 -326.3130 -13.8237 -70.2346 7.0863 -38.3382 67.2020 -30.7136 -154.1170 -257.4132 -101.5015 -53.3929 -32.7719 -39.9427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF34 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.901518 RMSD=2.453e-09 Dipole=0.2787714,-0.1650487,0.5241231 Quadrupole=8.3126862,0.3144728,-8.6271589,-6.18768,-4.6246443,-4.6002909 PG=C01 [X(B1F3H13O6)] 0 0.1025958802 -0.2214188494 -0.7476083833 0 0.0659571073 -1.0454556722 0.4132871839 0 -1.1560859064 -0.2491462496 -1.371969352 0 0.4777076915 1.0657447883 -0.3841601435 0 1.1082754546 -0.7427698052 -1.7175478787 0 -2.5816264891 0.6612991633 -0.7273872753 0 2.2087333932 -0.8572234065 -1.3890853083 0 1.7816289509 -1.3467335821 1.5983400825 0 -0.4759375091 2.6960879112 0.2209794677 0 -2.9266160049 -1.2611244887 2.2763062704 0 3.3634245192 -1.0158508019 -0.9451254674 0 3.9958947247 -0.3133197315 -1.1388926969 0 -2.9601518457 1.0870767129 0.0710306917 0 -2.3836691857 1.9283648939 0.2602130427 0 3.3027283175 -1.1553819331 0.0445358558 0 -2.8245530887 0.4025460015 0.8305134584 0 -1.3627047119 2.9623424801 0.5072620849 0 -1.4579943327 3.9163853222 0.4140369001 0 2.7468085416 -1.3193514895 1.5514743377 0 3.0985280482 -1.8673436618 2.2609081849 0 -2.3640188187 -0.6401496583 1.8009255541 0 -1.5522612012 -1.0924122942 1.5226430447 0 0.7894952235 -1.4380780552 -2.3059540362 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.6106129180 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) -0.0216128041 0.000000 1.424099 0.000000 1.405303 2.305350 0.000000 1.389098 2.294042 2.318186 0.000000 1.491302 2.391339 2.343165 2.333723 0.000000 2.825712 3.350201 1.810128 3.104981 4.070283 0.000000 2.291627 2.806326 3.419365 2.775632 1.154121 5.068659 0.000000 3.096605 2.106810 4.319445 3.383869 3.437047 5.336591 3.057245 0.000000 3.128052 3.785470 3.416796 1.983344 4.253629 3.077936 4.735587 4.830956 0.000000 4.404676 3.531692 4.179568 4.907323 5.700869 3.582863 6.322187 4.757577 5.088195 0.000000 3.362014 3.566434 4.603912 3.602094 2.399356 6.180928 1.247227 3.013433 5.466168 7.071237 0.000000 3.913991 4.288321 5.157649 3.853450 2.976174 6.662057 1.884774 3.669245 5.559053 7.777086 0.964943 0.000000 3.429687 3.717818 2.668782 3.467929 4.806189 0.980836 5.712234 5.544420 2.963566 3.221555 6.741105 7.198028 0.000000 3.437846 3.855867 2.985387 3.057255 4.820807 1.618640 5.618705 5.465031 2.056788 3.812121 6.568891 6.905178 1.037250 0.000000 3.426460 3.259563 4.765372 3.619106 2.844435 6.206595 1.827838 2.182812 5.398450 6.617908 1.001290 1.609364 6.652292 6.472336 0.000000 3.383490 3.259729 2.838911 3.580529 4.824055 1.597818 5.643369 4.986627 3.338841 2.206475 6.592102 7.135092 1.031399 1.687526 6.370909 0.000000 3.722653 4.255861 3.726642 2.789056 4.978291 2.881827 5.562408 5.444761 0.969126 4.838699 6.346003 6.492640 2.501751 1.473944 6.239875 2.965476 0.000000 4.572339 5.190597 4.542314 3.536978 5.730368 3.627807 6.283588 6.292706 1.578237 5.694867 7.029961 7.074383 3.221664 2.198354 6.965905 3.793152 0.963311 0.000000 3.671934 2.925313 4.992439 3.818924 3.701857 6.124411 3.024893 0.966705 5.317900 5.719835 2.589467 3.132154 6.368046 6.207803 1.614558 5.875780 6.025893 6.810805 0.000000 4.553663 3.644954 5.823925 4.740052 4.588451 6.898413 3.890312 1.563411 6.145162 6.055584 3.327741 3.844334 7.087437 6.961657 2.336855 6.502409 6.804685 7.591070 0.962963 0.000000 3.571351 2.827472 3.417491 3.969897 4.944392 2.851927 5.579727 4.210308 4.146271 0.963386 6.362826 7.014118 2.516192 2.995238 5.955031 1.496999 3.956532 4.848335 5.161792 5.617562 0.000000 2.941296 1.962525 3.040861 3.523395 4.207082 3.032776 4.762201 3.344433 4.147955 1.576491 5.500883 6.202644 2.973131 3.377879 5.075400 2.081507 4.184252 5.130882 4.305152 4.772357 0.970017 0.000000 2.092972 2.841115 2.463975 3.171692 0.965037 4.273607 1.786695 4.029415 5.007798 5.902364 2.941979 3.592786 5.107476 5.290286 3.452689 5.127053 5.648880 6.412475 4.327231 5.135380 5.239065 4.501274 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:-.2715,-.4557,-.5538;-.4338,.9534,-.4262;.7747,-.7191,-1.4543;-.0332,-1.0048,.6997;-1.5151,-1.0696,-1.102;2.5172,-.5234,-1.0047;-2.5143,-.9264,-.5423;-1.9582,1.7772,.7722;1.5758,-1.3498,1.8068;2.4095,3.0382,-.6303;-3.5661,-.6753,.0791;-3.8709,-1.3531,.6946;3.1341,-.0906,-.3769;2.9849,-.5423,.5448;-3.4455,.1933,.5622;2.8239,.892,-.3297;2.5215,-1.138,1.8108;2.9897,-1.7671,2.3704;-2.8236,1.5639,1.1466;-3.2786,2.3896,1.3431;2.099,2.2004,-.2702;1.1452,2.1188,-.4267;-1.588,-1.0607,-2.0642; 1.2152293 0.5174047 0.4812658 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= 1.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901517955195 -783.901517955 1 7.815359945393e+02 -3.227195839863e+03 9.711693272550e+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. PT1088.500S Wed Jun 28 11:16:31 2023 -24.80327 -24.80104 -24.79487 -19.34775 -19.31857 -19.31141 -19.30170 -19.30069 -19.28493 -7.02178 -1.35854 -1.31634 -1.31116 -1.25410 -1.22352 -1.19375 -1.19103 -1.18653 -1.17117 -0.75567 -0.75175 -0.74994 -0.73980 -0.72524 -0.71606 -0.71363 -0.70067 -0.68442 -0.66002 -0.65630 -0.60958 -0.60057 -0.57696 -0.57036 -0.56531 -0.56197 -0.55123 -0.54629 -0.54316 -0.53327 -0.52501 -0.51341 -0.50402 -0.49882 -0.49284 -0.47869 -0.14467 -0.12295 -0.11107 -0.10598 -0.08079 -0.06895 -0.05078 -0.04024 -0.02698 -0.02006 -0.00483 -0.00188 0.00726 0.00975 0.01133 0.01551 0.02283 0.02803 0.03750 0.04262 0.04908 0.05254 0.06423 0.06727 0.07194 0.07841 0.08515 0.09132 0.09551 0.10271 0.11258 0.11759 0.12210 0.12917 0.13681 0.14004 0.14331 0.14775 0.16138 0.17131 0.17837 0.18408 0.18783 0.19557 0.20069 0.21596 0.22919 0.23877 0.25324 0.27577 0.27963 0.31610 0.32268 0.33629 0.34399 0.35825 0.36429 0.36631 0.36816 0.37219 0.39008 0.39830 0.40365 0.41105 0.42765 0.43626 0.44063 0.45336 0.46360 0.47808 0.48659 0.51599 0.53496 0.61712 0.74708 0.76865 0.77915 0.79999 0.80536 0.81010 0.82429 0.83130 0.84767 0.85775 0.86080 0.87630 0.88544 0.88811 0.89878 0.90708 0.92224 0.93154 0.95351 1.03715 1.04961 1.08354 1.09814 1.10506 1.11234 1.12974 1.15094 1.16879 1.18228 1.18474 1.20423 1.21415 1.21947 1.24202 1.25496 1.26537 1.27741 1.28185 1.28697 1.28903 1.30466 1.31759 1.32743 1.34813 1.35935 1.36936 1.38377 1.38902 1.41341 1.43325 1.45188 1.48352 1.50305 1.52593 1.56075 1.57012 1.58999 1.60767 1.65576 1.71162 1.72455 1.75675 1.78970 1.83192 1.85046 1.86249 1.86817 1.87129 1.87833 1.89104 1.95422 1.98788 2.01103 2.03576 2.06247 2.07153 2.08357 2.09795 2.12057 2.15693 2.17423 2.21755 2.23336 2.31239 2.32375 2.32497 2.39143 2.47654 2.50130 2.50561 2.52167 2.53809 2.58557 2.59257 2.68957 2.69671 2.93587 2.97590 2.98015 2.98132 2.98588 2.99114 3.00710 3.03636 3.07922 3.09061 3.11990 3.12716 3.13519 3.16020 3.18709 3.19711 3.31544 3.43271 3.49008 3.54713 3.56055 3.56595 3.62448 3.62857 3.64750 3.65514 3.66214 3.66838 3.67687 3.68361 3.69506 3.69951 3.72002 3.74061 3.74825 3.75635 3.77880 3.80611 3.83557 3.94162 4.08802 4.10537 4.23308 4.49790 4.52718 4.78285 4.79408 4.80076 4.83217 4.87752 4.93492 5.10174 5.13596 5.20512 5.20866 5.34487 5.46915 5.48704 5.49578 5.50227 5.51830 5.63739 5.77346 6.15727 6.16723 6.23326 6.26866 6.33262 6.37226 6.41279 6.47478 6.48058 14.38712 49.69460 49.70461 49.73176 49.73415 49.74191 49.76939 66.67782 66.69353 66.70037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.963917 -0.426153 -0.402350 -0.397243 -0.740803 0.336486 0.585944 0.310695 0.336505 0.338353 -0.621706 0.320191 -0.457332 0.470864 0.447584 0.457695 -0.618080 0.344112 -0.613535 0.328704 -0.617118 0.324469 0.328803 1.00000 -0.6462 1.1771 0.8060 1.5661 -16.3137 -33.1556 -47.3382 -0.5088 0.0279 -5.8893 15.9555 -0.8864 -15.0691 -0.5088 0.0279 -5.8893 -30.7882 49.6462 1.0216 4.4811 -4.1603 40.5410 4.6660 -19.8732 12.1758 -34.7823 -1358.6008 -347.2248 -326.3130 -13.8237 -70.2346 7.0863 -38.3382 67.2020 -30.7136 -154.1170 -257.4132 -101.5015 -53.3929 -32.7719 -39.9427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF34 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.901518 RMSD=2.453e-09 Dipole=0.2787714,-0.1650487,0.5241231 Quadrupole=8.3126862,0.3144728,-8.6271589,-6.18768,-4.6246443,-4.6002909 PG=C01 [X(B1F3H13O6)] 0 0.1025958802 -0.2214188494 -0.7476083833 0 0.0659571073 -1.0454556722 0.4132871839 0 -1.1560859064 -0.2491462496 -1.371969352 0 0.4777076915 1.0657447883 -0.3841601435 0 1.1082754546 -0.7427698052 -1.7175478787 0 -2.5816264891 0.6612991633 -0.7273872753 0 2.2087333932 -0.8572234065 -1.3890853083 0 1.7816289509 -1.3467335821 1.5983400825 0 -0.4759375091 2.6960879112 0.2209794677 0 -2.9266160049 -1.2611244887 2.2763062704 0 3.3634245192 -1.0158508019 -0.9451254674 0 3.9958947247 -0.3133197315 -1.1388926969 0 -2.9601518457 1.0870767129 0.0710306917 0 -2.3836691857 1.9283648939 0.2602130427 0 3.3027283175 -1.1553819331 0.0445358558 0 -2.8245530887 0.4025460015 0.8305134584 0 -1.3627047119 2.9623424801 0.5072620849 0 -1.4579943327 3.9163853222 0.4140369001 0 2.7468085416 -1.3193514895 1.5514743377 0 3.0985280482 -1.8673436618 2.2609081849 0 -2.3640188187 -0.6401496583 1.8009255541 0 -1.5522612012 -1.0924122942 1.5226430447 0 0.7894952235 -1.4380780552 -2.3059540362 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1026,-.2214,-.7476;.066,-1.0455,.4133;-1.1561,-.2491,-1.372;.4777,1.0657,-.3842;1.1083,-.7428,-1.7175;-2.5816,.6613,-.7274;2.2087,-.8572,-1.3891;1.7816,-1.3467,1.5983;-.4759,2.6961,.221;-2.9266,-1.2611,2.2763;3.3634,-1.0159,-.9451;3.9959,-.3133,-1.1389;-2.9602,1.0871,.071;-2.3837,1.9284,.2602;3.3027,-1.1554,.0445;-2.8246,.4025,.8305;-1.3627,2.9623,.5073;-1.458,3.9164,.414;2.7468,-1.3194,1.5515;3.0985,-1.8673,2.2609;-2.364,-.6401,1.8009;-1.5523,-1.0924,1.5226;.7895,-1.4381,-2.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 690.6106129180 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) -0.0216128041 0.000000 1.424099 0.000000 1.405303 2.305350 0.000000 1.389098 2.294042 2.318186 0.000000 1.491302 2.391339 2.343165 2.333723 0.000000 2.825712 3.350201 1.810128 3.104981 4.070283 0.000000 2.291627 2.806326 3.419365 2.775632 1.154121 5.068659 0.000000 3.096605 2.106810 4.319445 3.383869 3.437047 5.336591 3.057245 0.000000 3.128052 3.785470 3.416796 1.983344 4.253629 3.077936 4.735587 4.830956 0.000000 4.404676 3.531692 4.179568 4.907323 5.700869 3.582863 6.322187 4.757577 5.088195 0.000000 3.362014 3.566434 4.603912 3.602094 2.399356 6.180928 1.247227 3.013433 5.466168 7.071237 0.000000 3.913991 4.288321 5.157649 3.853450 2.976174 6.662057 1.884774 3.669245 5.559053 7.777086 0.964943 0.000000 3.429687 3.717818 2.668782 3.467929 4.806189 0.980836 5.712234 5.544420 2.963566 3.221555 6.741105 7.198028 0.000000 3.437846 3.855867 2.985387 3.057255 4.820807 1.618640 5.618705 5.465031 2.056788 3.812121 6.568891 6.905178 1.037250 0.000000 3.426460 3.259563 4.765372 3.619106 2.844435 6.206595 1.827838 2.182812 5.398450 6.617908 1.001290 1.609364 6.652292 6.472336 0.000000 3.383490 3.259729 2.838911 3.580529 4.824055 1.597818 5.643369 4.986627 3.338841 2.206475 6.592102 7.135092 1.031399 1.687526 6.370909 0.000000 3.722653 4.255861 3.726642 2.789056 4.978291 2.881827 5.562408 5.444761 0.969126 4.838699 6.346003 6.492640 2.501751 1.473944 6.239875 2.965476 0.000000 4.572339 5.190597 4.542314 3.536978 5.730368 3.627807 6.283588 6.292706 1.578237 5.694867 7.029961 7.074383 3.221664 2.198354 6.965905 3.793152 0.963311 0.000000 3.671934 2.925313 4.992439 3.818924 3.701857 6.124411 3.024893 0.966705 5.317900 5.719835 2.589467 3.132154 6.368046 6.207803 1.614558 5.875780 6.025893 6.810805 0.000000 4.553663 3.644954 5.823925 4.740052 4.588451 6.898413 3.890312 1.563411 6.145162 6.055584 3.327741 3.844334 7.087437 6.961657 2.336855 6.502409 6.804685 7.591070 0.962963 0.000000 3.571351 2.827472 3.417491 3.969897 4.944392 2.851927 5.579727 4.210308 4.146271 0.963386 6.362826 7.014118 2.516192 2.995238 5.955031 1.496999 3.956532 4.848335 5.161792 5.617562 0.000000 2.941296 1.962525 3.040861 3.523395 4.207082 3.032776 4.762201 3.344433 4.147955 1.576491 5.500883 6.202644 2.973131 3.377879 5.075400 2.081507 4.184252 5.130882 4.305152 4.772357 0.970017 0.000000 2.092972 2.841115 2.463975 3.171692 0.965037 4.273607 1.786695 4.029415 5.007798 5.902364 2.941979 3.592786 5.107476 5.290286 3.452689 5.127053 5.648880 6.412475 4.327231 5.135380 5.239065 4.501274 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:-.2715,-.4557,-.5538;-.4338,.9534,-.4262;.7747,-.7191,-1.4543;-.0332,-1.0048,.6997;-1.5151,-1.0696,-1.102;2.5172,-.5234,-1.0047;-2.5143,-.9264,-.5423;-1.9582,1.7772,.7722;1.5758,-1.3498,1.8068;2.4095,3.0382,-.6303;-3.5661,-.6753,.0791;-3.8709,-1.3531,.6946;3.1341,-.0906,-.3769;2.9849,-.5423,.5448;-3.4455,.1933,.5622;2.8239,.892,-.3297;2.5215,-1.138,1.8108;2.9897,-1.7671,2.3704;-2.8236,1.5639,1.1466;-3.2786,2.3896,1.3431;2.099,2.2004,-.2702;1.1452,2.1188,-.4267;-1.588,-1.0607,-2.0642; 1.2152293 0.5174047 0.4812658 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.72D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906873434128 -783.925077441181 -0.018204007053 -783.943437418516 -0.018359977335 -783.943636161558 -0.000198743042 -783.943647493193 -0.000011331635 -783.943648480216 -0.000000987023 -783.943648529090 -0.000000048874 -783.943648538070 -0.000000008979 -783.943648538161 -0.000000000091 -783.943648538 9 7.814137163849e+02 -3.227359522501e+03 9.714131574642e+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. PT968.400S Wed Jun 28 11:18:33 2023 -24.80015 -24.79789 -24.79193 -19.34659 -19.31621 -19.31090 -19.30067 -19.29977 -19.28421 -7.01024 -1.35346 -1.31201 -1.30696 -1.25185 -1.22119 -1.19146 -1.18905 -1.18453 -1.16938 -0.75237 -0.74853 -0.74775 -0.73723 -0.72349 -0.71380 -0.71138 -0.69834 -0.68071 -0.65602 -0.65238 -0.60834 -0.59913 -0.57469 -0.56805 -0.56402 -0.56070 -0.54950 -0.54601 -0.54139 -0.53226 -0.52334 -0.51315 -0.50337 -0.49885 -0.49275 -0.47895 -0.14426 -0.12270 -0.11139 -0.10611 -0.08164 -0.06953 -0.05181 -0.04085 -0.02883 -0.02181 -0.00793 -0.00363 0.00524 0.00886 0.01073 0.01457 0.02029 0.02551 0.03524 0.04112 0.04560 0.04954 0.05995 0.06291 0.06569 0.07243 0.07908 0.08841 0.09287 0.09858 0.10556 0.10650 0.11830 0.12107 0.12908 0.13448 0.13770 0.14332 0.15065 0.16506 0.17367 0.17510 0.17819 0.18658 0.19521 0.20558 0.21384 0.22642 0.23775 0.25083 0.25743 0.27295 0.28029 0.29740 0.30987 0.31928 0.33602 0.34122 0.34528 0.34824 0.35545 0.36457 0.37115 0.37837 0.38325 0.38933 0.40129 0.40652 0.41336 0.41520 0.42325 0.43393 0.44314 0.46565 0.47648 0.50304 0.51152 0.52063 0.53810 0.54794 0.55162 0.55939 0.57168 0.57611 0.58639 0.60252 0.60974 0.61602 0.64830 0.65301 0.66720 0.67922 0.68444 0.70431 0.70999 0.71666 0.72150 0.72790 0.74152 0.74797 0.76767 0.77292 0.80039 0.81050 0.81794 0.83014 0.84045 0.86033 0.86248 0.87473 0.87901 0.88193 0.90228 0.91056 0.92087 0.93369 0.93856 0.94693 0.95760 0.96421 0.97197 0.98341 0.98524 1.00139 1.00700 1.01956 1.02108 1.02725 1.04048 1.05144 1.05656 1.06560 1.07500 1.07940 1.08984 1.10332 1.10994 1.12649 1.14279 1.15214 1.15614 1.17319 1.17865 1.18942 1.19409 1.19921 1.20928 1.22299 1.22769 1.23645 1.25088 1.26336 1.27008 1.28868 1.29871 1.31218 1.32533 1.33792 1.34422 1.35191 1.37371 1.37635 1.38712 1.40358 1.40485 1.41550 1.43129 1.43855 1.45475 1.47172 1.48093 1.49461 1.50616 1.50928 1.52823 1.54477 1.55466 1.57345 1.58566 1.60287 1.61167 1.62362 1.64875 1.65444 1.67696 1.70156 1.74756 1.78969 1.80532 1.83547 1.85651 1.86338 1.91248 1.93768 1.98925 2.00040 2.02782 2.05306 2.06849 2.08870 2.12100 2.13013 2.16161 2.17933 2.33080 2.42229 2.47375 2.49744 2.54935 2.55800 2.56989 2.59292 2.60779 2.62834 2.64355 2.64991 2.66543 2.68165 2.70942 2.75773 2.79521 2.80811 2.81476 2.85643 2.96361 2.98240 2.99051 3.00544 3.02074 3.04253 3.05518 3.09582 3.11001 3.12941 3.14872 3.17590 3.17830 3.18609 3.19852 3.20428 3.22020 3.25061 3.25077 3.25647 3.26255 3.27713 3.28486 3.29701 3.30972 3.32280 3.34544 3.34820 3.36657 3.37572 3.41842 3.44575 3.61073 3.61896 3.63022 3.63903 3.64362 3.71874 3.80452 3.81197 3.81966 3.82507 3.84641 3.90508 3.91503 3.92127 3.93122 3.95055 3.96259 3.98349 3.98856 4.08343 4.10028 4.14665 4.15691 4.16537 4.18627 4.19329 4.21020 4.32299 4.40092 4.45034 4.45582 4.48596 4.49028 4.50593 4.52135 4.54966 4.55901 4.56750 4.57571 4.59576 4.61401 4.62280 4.62805 4.64398 4.67629 4.69029 4.71063 4.74437 4.77840 4.79300 4.83491 4.84169 4.84744 4.86675 4.88925 4.90246 4.91707 4.92747 4.94781 4.95508 4.96579 4.98108 5.01035 5.02510 5.03472 5.04849 5.05947 5.05988 5.07655 5.09424 5.11281 5.11817 5.12185 5.13616 5.15526 5.15870 5.17321 5.21372 5.22327 5.24351 5.27860 5.28430 5.28948 5.30531 5.31450 5.32399 5.35108 5.35228 5.37168 5.38593 5.44252 5.44946 5.45451 5.46099 5.47566 5.53919 5.55508 5.59872 5.60389 5.61906 5.64733 5.65734 5.66734 5.67209 5.71558 5.77666 6.00190 6.28531 6.29177 6.33470 6.38329 6.44451 6.45344 6.49627 6.50176 6.50672 6.51212 6.52264 6.53443 6.54968 6.56691 6.58688 6.61248 6.63314 6.65910 6.72294 6.73574 6.74086 6.78607 6.79683 6.84962 6.86815 6.87151 6.88158 6.89021 6.89933 6.92045 6.94287 6.95782 6.99882 7.03432 7.07641 7.20390 7.21676 7.25966 7.32195 7.32539 7.54287 7.90143 7.91705 14.19205 14.20070 14.20157 14.20814 14.21422 14.21858 14.22571 14.24987 14.25788 14.25985 14.26566 14.28150 14.28411 14.29203 14.31301 14.33168 14.33671 14.43081 14.52922 14.53779 14.54017 14.54350 14.62344 14.66268 14.78599 14.80166 14.82323 14.89508 14.90577 14.92943 15.86119 19.20028 19.20802 19.21335 19.21789 19.24253 19.25943 19.26327 19.27666 19.36016 19.37331 19.39671 19.40826 19.46071 19.48412 19.49995 49.80338 49.83163 49.85749 49.87232 49.88930 49.98401 66.83429 66.92244 66.93941 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 1.180826 -0.482264 -0.378042 -0.401003 -0.904457 0.324894 0.666242 0.318125 0.344870 0.277170 -0.642411 0.259176 -0.548646 0.545923 0.479048 0.533025 -0.584514 0.281497 -0.562182 0.267698 -0.580211 0.328729 0.276508 1.00000 -0.5898 1.1372 0.8478 1.5362 -15.1116 -33.4198 -46.9428 -0.1932 0.1408 -5.5050 16.7132 -1.5951 -15.1181 -0.1932 0.1408 -5.5050 -29.3918 48.3677 1.1436 4.6284 -3.9400 40.2393 4.6485 -19.5531 11.9226 -34.0889 -1331.1004 -351.3223 -324.9276 -11.5937 -67.5911 9.2359 -36.9035 66.1303 -29.0643 -155.4713 -254.5786 -102.2455 -51.1193 -32.1841 -39.7138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF34 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9436485 RMSD=8.147e-09 Dipole=0.2679006,-0.1352052,0.5246347 Quadrupole=8.7231475,-0.099396,-8.6237515,-6.4878942,-4.780848,-4.203494 PG=C01 [X(B1F3H13O6)] 0 0.1025958802 -0.2214188494 -0.7476083833 0 0.0659571073 -1.0454556722 0.4132871839 0 -1.1560859064 -0.2491462496 -1.371969352 0 0.4777076915 1.0657447883 -0.3841601435 0 1.1082754546 -0.7427698052 -1.7175478787 0 -2.5816264891 0.6612991633 -0.7273872753 0 2.2087333932 -0.8572234065 -1.3890853083 0 1.7816289509 -1.3467335821 1.5983400825 0 -0.4759375091 2.6960879112 0.2209794677 0 -2.9266160049 -1.2611244887 2.2763062704 0 3.3634245192 -1.0158508019 -0.9451254674 0 3.9958947247 -0.3133197315 -1.1388926969 0 -2.9601518457 1.0870767129 0.0710306917 0 -2.3836691857 1.9283648939 0.2602130427 0 3.3027283175 -1.1553819331 0.0445358558 0 -2.8245530887 0.4025460015 0.8305134584 0 -1.3627047119 2.9623424801 0.5072620849 0 -1.4579943327 3.9163853222 0.4140369001 0 2.7468085416 -1.3193514895 1.5514743377 0 3.0985280482 -1.8673436618 2.2609081849 0 -2.3640188187 -0.6401496583 1.8009255541 0 -1.5522612012 -1.0924122942 1.5226430447 0 0.7894952235 -1.4380780552 -2.3059540362