Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF40 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6637,-2.0994,-.4338;-2.5185,-.2638,.8737;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1723,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2723;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141346/Gau-18909.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141346/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 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 1.4307 1.3958 1.3903 1.4626 1.7053 1.3624 0.9656 0.9855 1.08 0.9649 0.9651 0.9654 0.9694 1.0364 1.0402 1.0414 1.4728 1.4787 1.4691 0.966 0.9652 0.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.0187 108.8734 110.4369 110.56 110.9377 108.0015 114.8667 119.5244 113.2227 109.0604 108.3775 108.0935 107.4012 105.3643 106.2093 108.1197 108.5525 104.7574 105.0991 106.6892 104.451 108.6214 107.9953 104.6513 105.2881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 1 18 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.74 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4206 176.2099 177.8704 177.6208 188.0942 179.078 180.3745 177.8708 180.9489 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -66.5488 53.5494 171.969 -67.7389 62.9072 172.5242 -56.8297 51.212 -178.1419 55.6758 -55.4376 -74.9189 41.3278 152.966 -90.7873 0.2178 -111.7811 116.9228 4.9239 86.2431 -24.959 -161.5302 87.2678 132.1497 20.983 19.9955 -91.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 671.5692548655 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= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 43 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00247 0.00425 0.00668 0.00722 0.01037 0.01356 0.02517 0.02660 0.03056 0.03138 0.03684 0.04015 0.04106 0.04259 0.04812 0.05298 0.06147 0.06355 0.06745 0.07265 0.07450 0.08242 0.08810 0.09195 0.10080 0.10506 0.11207 0.11328 0.11526 0.12666 0.13404 0.13752 0.14228 0.15193 0.15739 0.16227 0.16777 0.18205 0.19310 0.19658 0.25793 0.27668 0.33607 0.34823 0.38079 0.40327 0.41156 0.42391 0.44002 0.46369 0.48963 0.53568 0.53825 0.54301 0.54333 0.54370 0.54515 0.54955 0.56963 0.59784 0.84139 1.22346 -2.65511879e-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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.73649 2.67533 2.66562 2.73227 3.41711 2.73379 1.82591 1.85660 1.99161 1.83581 1.82739 1.82730 1.83442 1.95592 1.96039 1.95215 2.84567 2.86150 2.87362 1.84102 1.82930 1.83704 1.87201 1.88696 1.93704 1.91519 1.95973 1.89168 2.04707 1.96800 1.96746 1.92703 1.90403 1.84431 1.89986 1.81646 1.81691 1.87638 1.94519 1.84292 1.77718 1.77185 1.82532 1.92461 1.96292 1.84393 1.74718 2.83121 3.02455 2.98511 3.00835 2.96170 3.50476 3.14622 3.14185 3.04750 3.20372 -1.13603 0.92816 3.00063 -1.05093 1.14566 3.13718 -0.94941 1.01870 -3.06789 0.73045 -1.15206 -1.81956 0.20168 2.26942 -1.99252 0.32022 -1.58776 2.35459 0.44661 1.57797 -0.35932 -2.82250 1.52340 2.74078 0.80658 0.86294 -1.07126 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00005 0.00003 -0.00053 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00014 -0.00007 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00026 -0.00009 -0.00001 -0.00001 0.00005 0.00008 0.00003 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00013 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 0.00029 0.00003 -0.00005 0.00012 0.00008 -0.00027 -0.00002 0.00001 -0.00002 -0.00006 -0.00014 -0.00010 -0.00009 0.00026 0.00016 0.00030 0.00020 0.00026 0.00016 0.00005 0.00002 -0.00065 -0.00052 -0.00056 -0.00044 0.00050 0.00050 0.00068 0.00067 0.00013 0.00019 0.00016 0.00022 -0.00033 -0.00028 -0.00038 -0.00032 -0.00005 -0.00002 0.00008 0.00001 -0.00027 0.00006 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00008 0.00004 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00003 0.00001 -0.00000 -0.00004 0.00004 0.00005 0.00001 -0.00007 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00002 0.00000 0.00002 -0.00001 -0.00020 0.00010 0.00004 -0.00003 -0.00012 0.00001 0.00004 0.00012 -0.00005 0.00004 0.00013 0.00019 0.00021 0.00015 0.00019 0.00014 0.00012 0.00007 0.00014 0.00009 -0.00011 -0.00010 0.00006 0.00001 0.00003 -0.00002 -0.00011 -0.00014 -0.00018 -0.00021 0.00001 0.00001 -0.00002 -0.00003 -0.00021 -0.00010 -0.00021 -0.00010 -0.00002 -0.00001 0.00003 0.00004 -0.00080 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00006 -0.00000 0.00022 -0.00003 0.00006 0.00000 -0.00000 0.00001 0.00003 -0.00004 0.00002 0.00004 -0.00003 -0.00003 -0.00022 -0.00004 -0.00000 -0.00008 0.00004 0.00008 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00013 0.00006 0.00002 -0.00004 -0.00002 -0.00003 -0.00025 0.00039 0.00007 -0.00008 0.00000 0.00009 -0.00023 0.00010 -0.00004 0.00001 0.00007 0.00006 0.00011 0.00006 0.00045 0.00030 0.00041 0.00027 0.00039 0.00025 -0.00006 -0.00008 -0.00059 -0.00051 -0.00054 -0.00046 0.00039 0.00036 0.00050 0.00046 0.00014 0.00020 0.00013 0.00020 -0.00054 -0.00038 -0.00058 -0.00042 2.73647 2.67532 2.66564 2.73231 3.41631 2.73384 1.82592 1.85664 1.99158 1.83580 1.82740 1.82730 1.83441 1.95591 1.96033 1.95215 2.84589 2.86148 2.87368 1.84102 1.82929 1.83705 1.87204 1.88693 1.93706 1.91524 1.95970 1.89165 2.04686 1.96795 1.96746 1.92695 1.90407 1.84439 1.89989 1.81648 1.81692 1.87637 1.94523 1.84293 1.77705 1.77191 1.82534 1.92456 1.96290 1.84390 1.74694 2.83160 3.02462 2.98503 3.00835 2.96178 3.50453 3.14632 3.14181 3.04751 3.20379 -1.13597 0.92826 3.00069 -1.05048 1.14596 3.13760 -0.94914 1.01910 -3.06764 0.73039 -1.15214 -1.82015 0.20117 2.26889 -1.99298 0.32062 -1.58741 2.35509 0.44707 1.57811 -0.35912 -2.82236 1.52359 2.74024 0.80620 0.86236 -1.07168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001128 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.327554e-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 2 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 1.4481 1.4157 1.4106 1.4459 1.8083 1.4467 0.9662 0.9825 1.0539 0.9715 0.967 0.967 0.9707 1.035 1.0374 1.033 1.5059 1.5142 1.5207 0.9742 0.968 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.2583 108.1151 110.9844 109.7324 112.2842 108.385 117.2887 112.7579 112.7272 110.4108 109.093 105.6713 108.8542 104.0757 104.1011 107.5089 111.4511 105.5918 101.8248 101.5195 104.5829 110.2718 112.4668 105.6493 100.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 1 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 162.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2941 171.0344 172.3656 169.6927 200.8079 180.2652 180.0147 174.6088 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -65.0898 53.1795 171.9236 -60.2139 65.6416 179.7474 -54.3971 58.3674 -175.7771 41.8517 -66.0083 -104.2532 11.5553 130.0284 -114.1632 18.3473 -90.9722 134.9082 25.5887 90.4111 -20.5877 -161.7171 87.2842 157.035 46.2135 49.4429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0204363686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6638,-2.0994,-.4338;-2.5185,-.2638,.8736;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1722,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2722;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; 0.000000 1.430685 0.000000 1.395805 2.287042 0.000000 1.390306 2.294921 2.290032 0.000000 1.462602 2.376422 2.355111 2.308464 0.000000 2.647001 1.705264 3.029022 2.907377 3.941939 0.000000 2.441126 2.988969 3.619490 2.786033 1.362357 4.526795 0.000000 3.735468 2.943547 5.025523 3.939019 3.737147 3.787688 3.084703 0.000000 4.552378 4.248213 3.714336 5.035767 5.840614 3.315604 6.935244 6.957028 0.000000 4.640969 4.646365 4.864413 3.724709 5.944712 3.511824 6.342282 6.024258 4.794314 0.000000 3.410640 3.760364 4.662550 3.518690 2.442297 5.198781 1.080040 2.925878 7.860971 6.843208 0.000000 3.736181 4.265755 4.974810 3.490496 2.905703 5.548558 1.663277 3.465665 8.219375 6.676788 0.969432 0.000000 3.434808 2.672737 3.604548 3.466445 4.813177 0.985540 5.419678 4.595353 2.973124 2.962976 6.075680 6.344101 0.000000 3.516241 3.017715 3.271144 3.664475 4.946916 1.611388 5.772783 5.394404 2.001242 3.166993 6.555361 6.825604 1.040209 0.000000 3.581154 3.545111 4.930493 3.668402 2.929999 4.840426 1.713476 1.984215 7.765930 6.622582 1.036441 1.617089 5.707323 6.322377 0.000000 3.579376 3.078640 3.894344 3.191867 4.956499 1.621365 5.432024 4.679501 3.666155 1.991656 6.006613 6.118916 1.041408 1.685341 5.651044 0.000000 4.024235 3.886901 3.245899 4.297940 5.393182 2.903580 6.448957 6.596104 0.965054 3.932483 7.358192 7.622959 2.511673 1.472810 7.293102 2.998899 0.000000 3.417418 3.551136 2.428336 3.811067 4.701689 2.995074 5.852815 6.414018 1.529519 4.219914 6.821821 7.089054 2.894301 1.960498 6.875322 3.334232 0.966004 0.000000 4.227031 3.688890 5.581515 4.301098 3.965889 4.640594 3.006596 0.964896 7.811024 6.567662 2.514346 2.972726 5.440028 6.228653 1.478712 5.419272 7.401693 7.162069 0.000000 4.610241 4.123913 5.986899 4.398032 4.510717 4.815529 3.534948 1.525615 8.086159 6.250681 2.979945 3.152050 5.498739 6.355466 2.007420 5.312567 7.601647 7.427114 0.965219 0.000000 4.184402 4.014317 4.644320 3.303575 5.442317 2.920373 5.716418 5.116132 4.871047 0.965415 6.148842 6.031707 2.509928 3.007022 5.831449 1.469123 4.067098 4.316412 5.667754 5.338637 0.000000 3.632039 3.702827 4.236611 2.551782 4.769672 3.018208 4.966613 4.724165 5.203461 1.528672 5.376335 5.181449 2.903062 3.371265 5.149345 1.959527 4.353476 4.391216 5.169028 4.843278 0.965953 0.000000 2.045831 2.643934 2.589733 3.169841 0.965629 4.289118 1.909887 4.041828 5.916739 6.677382 2.899544 3.546063 5.198275 5.268145 3.353794 5.509122 5.614828 4.897147 4.312534 5.001579 6.171298 5.576342 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:-.2493,-1.0099,.1925;-.0892,-.247,-1.0072;.7599,-1.9734,.2294;-.1493,-.156,1.2852;-1.5709,-1.6356,.2273;1.3246,.7046,-1.0685;-2.6802,-.8549,.3534;-2.3327,1.5978,-1.4849;4.0455,-1.1749,-1.308;2.6801,2.2111,1.7995;-3.5625,-.2372,.4338;-3.6313,.08,1.3473;2.2027,1.125,-.9156;2.8601,.3367,-.7469;-3.431,.5925,-.1733;2.1148,1.6683,-.0314;3.716,-.8292,-.4693;3.1147,-1.5106,-.1417;-3.2006,1.7333,-1.0855;-3.1002,2.5348,-.5573;1.9311,2.4095,1.2237;1.1737,1.9942,1.6561;-1.7109,-2.2694,-.4876; 1.0905610 0.5022088 0.4175584 -24.65467 -24.64617 -24.64507 -19.18577 -19.18514 -19.16001 -19.15940 -19.15912 -19.13794 -6.85926 -1.20818 -1.16409 -1.16069 -1.09204 -1.08884 -1.05062 -1.04715 -1.04316 -1.02271 -0.59389 -0.58533 -0.58341 -0.58232 -0.57608 -0.55908 -0.55856 -0.55744 -0.53738 -0.51076 -0.50390 -0.45662 -0.44810 -0.43027 -0.42917 -0.42250 -0.42050 -0.41630 -0.40908 -0.39710 -0.39113 -0.37546 -0.37053 -0.35626 -0.35348 -0.35273 -0.33810 -0.01235 0.00859 0.01703 0.02748 0.05035 0.06745 0.08450 0.09753 0.10043 0.11159 0.11843 0.12370 0.12963 0.13868 0.13976 0.15453 0.15481 0.16175 0.16253 0.16619 0.17641 0.17879 0.18200 0.18827 0.20015 0.20923 0.21307 0.21930 0.22610 0.22841 0.23839 0.24263 0.25578 0.25956 0.26831 0.27149 0.28273 0.28676 0.29203 0.29813 0.30250 0.31246 0.32947 0.33582 0.33942 0.34956 0.36301 0.37641 0.38528 0.39776 0.42376 0.43118 0.44840 0.46283 0.47507 0.48108 0.49087 0.50214 0.50695 0.50983 0.51634 0.52343 0.53661 0.54010 0.55608 0.56381 0.58136 0.59394 0.61274 0.63075 0.64044 0.65757 0.66357 0.74922 0.87962 0.91163 0.91943 0.93305 0.93682 0.95126 0.95702 0.95905 0.98518 0.98934 0.99752 1.01036 1.01823 1.02465 1.03656 1.04541 1.05939 1.08858 1.10636 1.15337 1.16469 1.17319 1.20340 1.22693 1.23256 1.25440 1.27723 1.30419 1.32338 1.33145 1.34343 1.36261 1.37371 1.38122 1.39292 1.39931 1.42387 1.43204 1.43698 1.44077 1.47237 1.48250 1.48920 1.49971 1.51505 1.54320 1.54910 1.55845 1.59200 1.59926 1.62230 1.63203 1.64005 1.64188 1.66804 1.71123 1.72807 1.72897 1.80193 1.80794 1.81956 1.84840 1.91608 1.94199 1.96724 1.97592 1.98608 1.98818 2.01070 2.03635 2.03830 2.05168 2.07939 2.11235 2.20708 2.25377 2.26993 2.31679 2.32418 2.34794 2.35272 2.39572 2.46258 2.57791 2.58100 2.58987 2.59856 2.61752 2.62250 2.64200 2.66264 2.74028 2.78687 2.80513 2.82143 2.86472 3.08968 3.09680 3.12667 3.13790 3.15544 3.16696 3.17442 3.17977 3.25800 3.26843 3.27983 3.28125 3.28503 3.29326 3.29570 3.30252 3.46905 3.49629 3.52357 3.62619 3.64374 3.67685 3.76999 3.78536 3.79923 3.81432 3.82338 3.82696 3.83508 3.84150 3.85617 3.86305 3.87785 3.88433 3.89015 3.91484 3.92163 3.96379 3.97351 4.09463 4.24248 4.25432 4.38676 4.64879 4.66212 4.93336 4.93545 4.95917 5.00459 5.09846 5.15250 5.26010 5.32375 5.35887 5.39587 5.51851 5.57857 5.57973 5.58602 5.68240 5.69664 5.78803 5.86878 6.29405 6.31543 6.38797 6.41779 6.45428 6.46455 6.53707 6.58676 6.61296 14.55861 49.84329 49.84628 49.87225 49.88628 49.89703 49.92945 66.82974 66.83399 66.84457 1-A. -0.5463 4.3126 0.0084 4.3471 -16.1355 -48.1486 -50.4008 -8.2405 -8.1357 11.4810 22.0928 -9.9203 -12.1725 -8.2405 -8.1357 11.4810 28.7902 6.1715 12.4933 -18.2349 9.2199 19.2314 16.6769 8.1642 -7.1595 15.3492 -1657.1515 -724.8466 -271.3701 -107.5266 -236.1607 -84.7696 26.0728 -14.5180 42.4958 -312.6791 -259.7334 -154.5034 123.8118 17.6426 11.7904 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:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; 0.000000 1.448088 0.000000 1.415722 2.306008 0.000000 1.410584 2.314506 2.311385 0.000000 1.445856 2.384753 2.376378 2.316629 0.000000 2.787075 1.808255 3.139219 3.028630 4.063518 0.000000 2.408649 2.861215 3.668000 2.775374 1.446659 4.495902 0.000000 2.884509 2.017536 4.120556 2.928616 3.376597 2.606815 2.890818 0.000000 4.246689 4.229251 3.309433 4.504104 5.568361 3.352227 6.638735 5.769063 0.000000 4.478560 4.443443 5.042796 3.375872 5.592039 3.587542 5.622445 4.018650 5.078062 0.000000 3.286392 3.470467 4.628144 3.411308 2.496392 4.952206 1.053914 2.841130 7.427855 5.779709 0.000000 3.801371 4.210013 5.110417 3.635216 2.988009 5.597718 1.649955 3.506568 7.939270 5.875721 0.970733 0.000000 3.455249 2.718901 3.639776 3.393472 4.822278 0.982472 5.269290 3.290578 3.051369 3.090192 5.700658 6.256015 0.000000 3.383018 2.989968 3.179084 3.357876 4.820517 1.592856 5.517610 4.010346 2.065872 3.374900 6.099811 6.614845 1.037394 0.000000 3.231765 3.094963 4.642010 3.200989 2.891602 4.318372 1.664727 1.955561 7.088543 5.063082 1.035026 1.631865 5.019290 5.549831 0.000000 3.491753 2.958401 3.919021 3.029617 4.807352 1.589639 5.071254 3.044830 3.708320 2.090755 5.394836 5.824944 1.033035 1.669784 4.654660 0.000000 3.600686 3.707623 2.830873 3.648717 4.977465 2.866969 5.971090 5.119619 0.967016 4.207036 6.726493 7.173457 2.535742 1.505864 6.368911 2.996072 0.000000 2.842903 3.190859 1.894391 3.087715 4.140636 2.858627 5.247165 4.813048 1.546177 4.455506 6.082330 6.531682 2.843602 1.953968 5.846662 3.259341 0.974224 0.000000 3.532915 2.904625 4.867486 3.357248 3.773570 3.516735 2.929209 0.971469 6.647684 4.227952 2.541102 3.060948 4.102019 4.841913 1.514242 3.685206 5.943730 5.633762 0.000000 3.756409 3.313973 5.046332 3.209305 4.166742 3.607334 3.399978 1.534395 6.602254 3.463259 3.042884 3.319295 3.984887 4.712728 2.060517 3.347501 5.820244 5.599482 0.968022 0.000000 3.814385 3.607295 4.539374 2.852781 4.906234 2.848433 4.869231 3.061676 4.913279 0.966966 5.005786 5.208146 2.542572 3.025581 4.236488 1.520655 4.058223 4.188864 3.324813 2.637697 0.000000 3.077979 3.169178 3.891983 1.956366 4.082923 2.885959 4.083431 2.818030 4.847921 1.545045 4.304049 4.454568 2.820032 3.129774 3.663431 1.943243 3.934821 3.849465 3.074404 2.454128 0.972117 0.000000 2.025729 2.663333 2.588771 3.176704 0.966233 4.411992 2.000349 3.871445 5.765705 6.403840 2.986072 3.592673 5.247805 5.219846 3.455634 5.395707 5.314679 4.439528 4.335213 4.868272 5.681498 4.916701 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:-.2466,-1.1235,.084;-.124,-.3457,-1.1313;.828,-2.045,.1031;-.1387,-.2432,1.1809;-1.5331,-1.78,.151;1.3247,.7252,-1.2876;-2.6387,-.8472,.138;-1.1894,1.3646,-1.0299;3.9688,-1.1487,-.4303;1.4338,2.6973,1.7073;-3.3646,-.0851,.083;-3.7559,.0448,.9618;2.0957,1.21,-.9193;2.6825,.4666,-.496;-2.8501,.7723,-.1841;1.6966,1.7683,-.1472;3.331,-.7239,.1596;2.5839,-1.3453,.2287;-1.946,1.874,-.6957;-1.588,2.385,.0444;.8835,2.4114,.9654;.3918,1.6369,1.2868;-1.6476,-2.448,-.5377; 1.1051611 0.6981832 0.5121134 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= 1.95D-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 -2.14948151e-01 1.69672321e+00 3.30369133e-03 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 0.007621253 -0.000544526 -0.002687280 -0.003671377 -0.005055180 -0.003930248 -0.004683040 0.008355658 -0.001411207 -0.001716930 -0.003757799 0.009076734 0.001323220 0.001317101 -0.001189936 0.000691603 0.000080516 -0.000447132 -0.000972240 0.000086419 0.000292929 -0.002844317 0.001699431 -0.002173372 -0.001858775 0.001191518 -0.001939223 -0.001500498 0.001322333 0.002142461 0.001254592 -0.001730310 0.000858447 0.000964771 0.000339798 0.000404906 0.000055749 -0.000418874 -0.000333211 -0.000222486 -0.002758593 0.000661646 0.001382918 0.002109016 0.000199701 -0.000733609 0.000700333 -0.002717859 -0.001155404 0.000748712 0.000833809 0.003882882 0.001071857 0.000477793 0.000018152 -0.001748894 -0.000576271 0.000052478 -0.002352744 0.001921496 -0.000382958 -0.001513445 0.000733263 0.003246091 -0.000077938 0.000048116 -0.000752075 0.000935612 -0.000245561 0.009076734 0.002494152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.019257914058 -784.019258331242 -0.000000417184 -784.019258332076 -0.000000000834 -784.019258335825 -0.000000003749 -784.019258335865 -0.000000000040 -784.019258336 5 7.814076672285e+02 -3.263599123346e+03 9.882122870502e+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) PT16449.400S Wed Jun 28 14:48:39 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.041647 -0.474864 -0.470960 -0.460350 -0.811671 0.397793 0.605370 0.333856 0.339964 0.331660 -0.665197 0.363587 -0.680302 0.536339 0.547471 0.549320 -0.625886 0.347591 -0.602048 0.330332 -0.602555 0.337340 0.331562 1.00000 -24.66048 -24.65604 -24.65535 -19.19727 -19.19682 -19.15410 -19.15399 -19.15286 -19.13998 -6.87005 -1.21183 -1.16844 -1.16801 -1.10090 -1.09826 -1.04287 -1.04078 -1.03712 -1.02577 -0.59743 -0.59632 -0.58746 -0.58338 -0.58159 -0.55860 -0.55681 -0.55256 -0.53969 -0.51549 -0.50791 -0.45693 -0.45313 -0.43572 -0.43089 -0.42614 -0.42484 -0.41407 -0.40998 -0.40256 -0.39822 -0.38473 -0.37633 -0.35274 -0.35100 -0.34940 -0.34212 -0.01151 0.01423 0.01692 0.03202 0.05710 0.07327 0.08492 0.09332 0.10007 0.11377 0.12297 0.13321 0.13714 0.14387 0.14667 0.15056 0.16258 0.16578 0.16892 0.17587 0.18081 0.18416 0.19388 0.20238 0.20362 0.21600 0.22145 0.23391 0.23642 0.23747 0.24743 0.25319 0.25674 0.26184 0.27187 0.27340 0.28258 0.28476 0.28698 0.30020 0.30742 0.32027 0.33322 0.34241 0.34943 0.35683 0.36562 0.38217 0.39901 0.41608 0.42896 0.45320 0.46152 0.47564 0.48445 0.48627 0.49423 0.49489 0.50856 0.51632 0.52384 0.53086 0.54874 0.55288 0.56252 0.57097 0.58971 0.60295 0.61571 0.63694 0.65541 0.66594 0.67257 0.74992 0.88541 0.91070 0.93644 0.94110 0.95001 0.95899 0.96746 0.97531 0.98800 1.00321 1.01315 1.01474 1.02996 1.03680 1.05647 1.07448 1.08740 1.09411 1.11183 1.16649 1.17697 1.18992 1.22025 1.23226 1.24080 1.26485 1.27766 1.28466 1.32251 1.33052 1.35258 1.35782 1.37093 1.38406 1.38917 1.40344 1.42400 1.42624 1.43601 1.44450 1.46123 1.48650 1.49846 1.50961 1.52902 1.55713 1.56411 1.58893 1.59793 1.60370 1.61100 1.64470 1.65869 1.67191 1.69639 1.71921 1.74436 1.75677 1.80215 1.81308 1.82719 1.83702 1.93384 1.94814 1.98939 1.99273 2.00100 2.01520 2.01670 2.05305 2.08190 2.14535 2.15622 2.19907 2.20901 2.24438 2.26380 2.29656 2.33408 2.35203 2.39946 2.41678 2.44294 2.57835 2.59249 2.62576 2.64038 2.66041 2.67809 2.68481 2.71437 2.74714 2.76519 2.78278 2.82361 2.87119 3.10069 3.10591 3.11662 3.12145 3.13208 3.15435 3.16611 3.19473 3.20387 3.25183 3.25817 3.28159 3.29042 3.29721 3.32487 3.33268 3.45221 3.47672 3.51736 3.64996 3.66313 3.67920 3.76829 3.78790 3.79554 3.81197 3.82033 3.82216 3.83602 3.84055 3.84763 3.85014 3.87333 3.88811 3.90090 3.90691 3.91315 3.93956 3.95478 4.08216 4.20844 4.22294 4.35782 4.64166 4.65719 4.95367 4.96358 4.97496 5.02039 5.10822 5.16339 5.25825 5.33813 5.37170 5.38524 5.51630 5.59037 5.59547 5.60778 5.63390 5.65050 5.71393 5.76334 6.29049 6.37187 6.39360 6.42704 6.47177 6.49604 6.57271 6.60817 6.62355 14.53723 49.83759 49.84262 49.87696 49.89344 49.89645 49.94028 66.82455 66.83391 66.84982 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 1.027425 -0.472456 -0.465522 -0.466603 -0.753155 0.356943 0.532578 0.322699 0.343714 0.345632 -0.580896 0.370970 -0.533715 0.504682 0.529411 0.500707 -0.658991 0.351277 -0.596529 0.320145 -0.652786 0.346285 0.328183 1.00000 -4.01743169e-01 1.27527263e+00 4.43797830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0211 3.2414 1.1280 3.5808 -21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128 21.1384 -7.7876 -13.3509 2.2848 -10.4666 13.6128 -5.0676 2.8578 10.2620 7.9041 -18.4456 16.3504 1.0636 11.6621 11.6971 4.0825 -932.8842 -762.3044 -219.9099 -80.0069 -213.6582 47.5444 88.3699 -2.1024 37.2540 -294.4318 -241.3835 -145.9998 74.3911 23.0181 20.7958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0192583 7.122E-9 1.031E-5 13.3119242,-10.4471407,-2.8647834,-9.6970566,1.1019668,-10.6237043 C01 [X(B1F3H13O6)] -0.0821185 -1.1056307 0.8692017 -0.000011014 0.000004609 -0.000044378 -0.000005965 0.000001624 0.000015825 -0.000005686 0.000005149 0.000003628 -0.000006947 -0.000007142 0.000029338 -0.000007940 0.000012289 0.000013539 0.000024152 -0.000003091 -0.000007015 0.000009949 -0.000003069 -0.000001340 0.000004635 0.000000134 -0.000001207 -0.000012009 -0.000010591 -0.000004230 0.000000007 -0.000008366 -0.000001569 -0.000001498 0.000018012 0.000001595 0.000003705 0.000010737 0.000005119 -0.000008193 -0.000003477 -0.000012203 -0.000005424 -0.000015454 -0.000000160 0.000011820 0.000001747 0.000004875 0.000010917 -0.000001180 0.000001993 -0.000007676 -0.000003224 0.000001469 -0.000000268 -0.000002733 0.000001367 0.000004742 0.000011368 -0.000008562 0.000008104 0.000001356 0.000002564 -0.000006513 -0.000021975 0.000002919 0.000000905 0.000005354 -0.000008812 0.000000199 0.000007923 0.000005246 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:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; Gaussian 16 GINC-PIMPOLLAR LAMSABHI Optimization basicity/ CONF40 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; Optimization basicity/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF40/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 2 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 1.4481 1.4157 1.4106 1.4459 1.8083 1.4467 0.9662 0.9825 1.0539 0.9715 0.967 0.967 0.9707 1.035 1.0374 1.033 1.5059 1.5142 1.5207 0.9742 0.968 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.2583 108.1151 110.9844 109.7324 112.2842 108.385 117.2887 112.7579 112.7272 110.4108 109.093 105.6713 108.8542 104.0757 104.1011 107.5089 111.4511 105.5918 101.8248 101.5195 104.5829 110.2718 112.4668 105.6493 100.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 1 18 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 162.2164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2941 171.0344 172.3656 169.6927 200.8079 180.2652 180.0147 174.6088 183.5596 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -65.0898 53.1795 171.9236 -60.2139 65.6416 179.7474 -54.3971 58.3674 -175.7771 41.8517 -66.0083 -104.2532 11.5553 130.0284 -114.1632 18.3473 -90.9722 134.9082 25.5887 90.4111 -20.5877 -161.7171 87.2842 157.035 46.2135 49.4429 -61.3786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00195 0.00296 0.00349 0.00408 0.00726 0.00920 0.01037 0.01129 0.01184 0.01781 0.01856 0.02137 0.02396 0.02501 0.02653 0.02912 0.03030 0.03190 0.03556 0.03833 0.04072 0.04205 0.04501 0.04691 0.05032 0.05184 0.05487 0.05940 0.06217 0.07473 0.07727 0.08222 0.08661 0.09000 0.09282 0.09638 0.11018 0.12173 0.13588 0.15613 0.19395 0.21849 0.24895 0.26024 0.28561 0.32016 0.33219 0.35318 0.35353 0.38874 0.43608 0.46443 0.48640 0.49818 0.50048 0.50816 0.51758 0.52154 0.52220 0.52261 0.79308 1.18350 Angle between quadratic step and forces= 70.95 degrees. 1 2 0.00045214 0.00000037 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.73649 2.67533 2.66562 2.73227 3.41711 2.73379 1.82591 1.85660 1.99161 1.83581 1.82739 1.82730 1.83442 1.95592 1.96039 1.95215 2.84567 2.86150 2.87362 1.84102 1.82930 1.83704 1.87201 1.88696 1.93704 1.91519 1.95973 1.89168 2.04707 1.96800 1.96746 1.92703 1.90403 1.84431 1.89986 1.81646 1.81691 1.87638 1.94519 1.84292 1.77718 1.77185 1.82532 1.92461 1.96292 1.84393 1.74718 2.83121 3.02455 2.98511 3.00835 2.96170 3.50476 3.14622 3.14185 3.04750 3.20372 -1.13603 0.92816 3.00063 -1.05093 1.14566 3.13718 -0.94941 1.01870 -3.06789 0.73045 -1.15206 -1.81956 0.20168 2.26942 -1.99252 0.32022 -1.58776 2.35459 0.44661 1.57797 -0.35932 -2.82250 1.52340 2.74078 0.80658 0.86294 -1.07126 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00013 -0.00009 -0.00258 0.00055 -0.00000 0.00012 -0.00021 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00014 -0.00003 0.00051 -0.00021 0.00025 0.00000 0.00001 0.00002 0.00002 -0.00013 0.00004 0.00002 0.00005 -0.00001 -0.00039 0.00018 0.00003 -0.00008 -0.00002 -0.00000 0.00003 -0.00001 -0.00008 -0.00001 -0.00021 0.00001 -0.00023 0.00018 0.00001 -0.00009 0.00005 -0.00003 -0.00046 0.00118 -0.00003 -0.00029 -0.00013 -0.00007 -0.00056 0.00008 -0.00012 0.00000 0.00013 0.00033 0.00029 0.00022 0.00048 0.00053 0.00038 0.00044 0.00033 0.00039 -0.00032 -0.00039 -0.00041 -0.00040 -0.00054 -0.00053 0.00034 0.00029 0.00031 0.00026 0.00042 0.00066 0.00027 0.00051 -0.00084 -0.00057 -0.00080 -0.00053 0.00007 -0.00004 0.00013 -0.00009 -0.00258 0.00055 -0.00000 0.00012 -0.00021 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00014 -0.00003 0.00051 -0.00021 0.00025 0.00000 0.00001 0.00002 0.00002 -0.00013 0.00004 0.00002 0.00005 -0.00001 -0.00039 0.00018 0.00003 -0.00008 -0.00002 -0.00000 0.00003 -0.00001 -0.00008 -0.00001 -0.00021 0.00001 -0.00023 0.00018 0.00001 -0.00009 0.00005 -0.00003 -0.00046 0.00118 -0.00003 -0.00029 -0.00013 -0.00007 -0.00056 0.00008 -0.00012 0.00000 0.00013 0.00033 0.00029 0.00022 0.00048 0.00053 0.00038 0.00044 0.00033 0.00039 -0.00032 -0.00039 -0.00041 -0.00040 -0.00054 -0.00053 0.00034 0.00029 0.00031 0.00026 0.00042 0.00066 0.00027 0.00051 -0.00084 -0.00057 -0.00080 -0.00053 2.73656 2.67529 2.66575 2.73218 3.41453 2.73434 1.82591 1.85672 1.99140 1.83580 1.82740 1.82730 1.83442 1.95597 1.96025 1.95212 2.84618 2.86129 2.87387 1.84102 1.82930 1.83706 1.87203 1.88683 1.93708 1.91521 1.95978 1.89167 2.04669 1.96818 1.96749 1.92695 1.90402 1.84431 1.89990 1.81646 1.81683 1.87637 1.94498 1.84293 1.77695 1.77203 1.82533 1.92452 1.96297 1.84390 1.74673 2.83239 3.02452 2.98482 3.00822 2.96163 3.50420 3.14630 3.14173 3.04750 3.20385 -1.13570 0.92845 3.00086 -1.05045 1.14620 3.13757 -0.94897 1.01903 -3.06750 0.73013 -1.15245 -1.81997 0.20128 2.26888 -1.99306 0.32056 -1.58747 2.35490 0.44687 1.57839 -0.35867 -2.82222 1.52391 2.73994 0.80600 0.86215 -1.07179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001972 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.875565e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.9739426409 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) -0.0241243892 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.448088 0.000000 1.415722 2.306008 0.000000 1.410584 2.314506 2.311385 0.000000 1.445856 2.384753 2.376378 2.316629 0.000000 2.787075 1.808255 3.139219 3.028630 4.063518 0.000000 2.408649 2.861215 3.668000 2.775374 1.446659 4.495902 0.000000 2.884509 2.017536 4.120556 2.928616 3.376597 2.606815 2.890818 0.000000 4.246689 4.229251 3.309433 4.504104 5.568361 3.352227 6.638735 5.769063 0.000000 4.478560 4.443443 5.042796 3.375872 5.592039 3.587542 5.622445 4.018650 5.078062 0.000000 3.286392 3.470467 4.628144 3.411308 2.496392 4.952206 1.053914 2.841130 7.427855 5.779709 0.000000 3.801371 4.210013 5.110417 3.635216 2.988009 5.597718 1.649955 3.506568 7.939270 5.875721 0.970733 0.000000 3.455249 2.718901 3.639776 3.393472 4.822278 0.982472 5.269290 3.290578 3.051369 3.090192 5.700658 6.256015 0.000000 3.383018 2.989968 3.179084 3.357876 4.820517 1.592856 5.517610 4.010346 2.065872 3.374900 6.099811 6.614845 1.037394 0.000000 3.231765 3.094963 4.642010 3.200989 2.891602 4.318372 1.664727 1.955561 7.088543 5.063082 1.035026 1.631865 5.019290 5.549831 0.000000 3.491753 2.958401 3.919021 3.029617 4.807352 1.589639 5.071254 3.044830 3.708320 2.090755 5.394836 5.824944 1.033035 1.669784 4.654660 0.000000 3.600686 3.707623 2.830873 3.648717 4.977465 2.866969 5.971090 5.119619 0.967016 4.207036 6.726493 7.173457 2.535742 1.505864 6.368911 2.996072 0.000000 2.842903 3.190859 1.894391 3.087715 4.140636 2.858627 5.247165 4.813048 1.546177 4.455506 6.082330 6.531682 2.843602 1.953968 5.846662 3.259341 0.974224 0.000000 3.532915 2.904625 4.867486 3.357248 3.773570 3.516735 2.929209 0.971469 6.647684 4.227952 2.541102 3.060948 4.102019 4.841913 1.514242 3.685206 5.943730 5.633762 0.000000 3.756409 3.313973 5.046332 3.209305 4.166742 3.607334 3.399978 1.534395 6.602254 3.463259 3.042884 3.319295 3.984887 4.712728 2.060517 3.347501 5.820244 5.599482 0.968022 0.000000 3.814385 3.607295 4.539374 2.852781 4.906234 2.848433 4.869231 3.061676 4.913279 0.966966 5.005786 5.208146 2.542572 3.025581 4.236488 1.520655 4.058223 4.188864 3.324813 2.637697 0.000000 3.077979 3.169178 3.891983 1.956366 4.082923 2.885959 4.083431 2.818030 4.847921 1.545045 4.304049 4.454568 2.820032 3.129774 3.663431 1.943243 3.934821 3.849465 3.074404 2.454128 0.972117 0.000000 2.025729 2.663333 2.588771 3.176704 0.966233 4.411992 2.000349 3.871445 5.765705 6.403840 2.986072 3.592673 5.247805 5.219846 3.455634 5.395707 5.314679 4.439528 4.335213 4.868272 5.681498 4.916701 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:-.2466,-1.1235,.084;-.124,-.3457,-1.1313;.828,-2.045,.1031;-.1387,-.2432,1.1809;-1.5331,-1.78,.151;1.3247,.7252,-1.2876;-2.6387,-.8472,.138;-1.1894,1.3646,-1.0299;3.9688,-1.1487,-.4303;1.4338,2.6973,1.7073;-3.3646,-.0851,.083;-3.7559,.0448,.9618;2.0957,1.21,-.9193;2.6825,.4666,-.496;-2.8501,.7723,-.1841;1.6966,1.7683,-.1472;3.331,-.7239,.1596;2.5839,-1.3453,.2287;-1.946,1.874,-.6957;-1.588,2.385,.0444;.8835,2.4114,.9654;.3918,1.6369,1.2868;-1.6476,-2.448,-.5377; 1.1051611 0.6981832 0.5121134 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= 1.95D-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 -784.019258335896 -784.019258336 1 7.814076655243e+02 -3.263599119129e+03 9.882122845379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.93D+01 8.33D-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= 1.86D+00 1.40D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.28D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.66D-05 1.12D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.83D-08 2.48D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-10 7.76D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.00D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 8.10D-17 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.753 -1.674 82.421 -1.956 1.103 73.597 77.175 -1.078 78.077 -1.782 2.112 71.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3902.800S Wed Jun 28 14:56:54 2023 -24.66048 -24.65604 -24.65535 -19.19727 -19.19682 -19.15410 -19.15399 -19.15286 -19.13998 -6.87005 -1.21183 -1.16844 -1.16801 -1.10090 -1.09826 -1.04287 -1.04078 -1.03712 -1.02577 -0.59743 -0.59632 -0.58746 -0.58338 -0.58159 -0.55860 -0.55681 -0.55256 -0.53969 -0.51549 -0.50791 -0.45693 -0.45313 -0.43572 -0.43089 -0.42614 -0.42484 -0.41407 -0.40998 -0.40256 -0.39822 -0.38473 -0.37633 -0.35274 -0.35100 -0.34940 -0.34212 -0.01151 0.01423 0.01692 0.03202 0.05710 0.07327 0.08492 0.09332 0.10007 0.11377 0.12297 0.13321 0.13714 0.14387 0.14667 0.15056 0.16258 0.16578 0.16892 0.17587 0.18081 0.18416 0.19388 0.20238 0.20362 0.21600 0.22145 0.23391 0.23642 0.23747 0.24743 0.25319 0.25674 0.26184 0.27187 0.27340 0.28258 0.28476 0.28698 0.30020 0.30742 0.32027 0.33322 0.34241 0.34943 0.35683 0.36562 0.38217 0.39901 0.41608 0.42896 0.45320 0.46152 0.47564 0.48445 0.48627 0.49423 0.49489 0.50856 0.51632 0.52384 0.53086 0.54874 0.55288 0.56252 0.57097 0.58971 0.60295 0.61571 0.63694 0.65541 0.66594 0.67257 0.74992 0.88541 0.91070 0.93644 0.94110 0.95001 0.95899 0.96746 0.97531 0.98800 1.00321 1.01315 1.01474 1.02996 1.03680 1.05647 1.07448 1.08740 1.09411 1.11183 1.16649 1.17697 1.18992 1.22025 1.23226 1.24080 1.26485 1.27766 1.28466 1.32251 1.33052 1.35258 1.35782 1.37093 1.38406 1.38917 1.40344 1.42400 1.42624 1.43601 1.44450 1.46123 1.48650 1.49846 1.50961 1.52902 1.55713 1.56411 1.58893 1.59793 1.60370 1.61100 1.64470 1.65869 1.67191 1.69639 1.71921 1.74436 1.75677 1.80215 1.81308 1.82719 1.83702 1.93384 1.94814 1.98939 1.99273 2.00100 2.01520 2.01670 2.05305 2.08190 2.14535 2.15622 2.19907 2.20901 2.24438 2.26380 2.29656 2.33408 2.35203 2.39946 2.41678 2.44294 2.57835 2.59249 2.62576 2.64038 2.66041 2.67809 2.68481 2.71437 2.74714 2.76519 2.78278 2.82361 2.87119 3.10069 3.10591 3.11662 3.12145 3.13208 3.15435 3.16611 3.19473 3.20387 3.25183 3.25817 3.28159 3.29042 3.29721 3.32487 3.33268 3.45221 3.47672 3.51736 3.64996 3.66313 3.67920 3.76829 3.78790 3.79554 3.81197 3.82033 3.82216 3.83602 3.84055 3.84763 3.85014 3.87333 3.88811 3.90090 3.90691 3.91315 3.93956 3.95478 4.08216 4.20844 4.22294 4.35782 4.64166 4.65719 4.95367 4.96358 4.97495 5.02039 5.10822 5.16339 5.25825 5.33813 5.37170 5.38524 5.51630 5.59037 5.59547 5.60778 5.63390 5.65050 5.71393 5.76334 6.29049 6.37187 6.39360 6.42704 6.47177 6.49604 6.57271 6.60817 6.62356 14.53723 49.83759 49.84262 49.87696 49.89344 49.89645 49.94028 66.82455 66.83391 66.84982 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 1.027424 -0.472456 -0.465521 -0.466602 -0.753155 0.356943 0.532578 0.322699 0.343714 0.345633 -0.580895 0.370970 -0.533715 0.504682 0.529411 0.500707 -0.658992 0.351277 -0.596529 0.320145 -0.652787 0.346286 0.328183 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.027424 -0.472456 -0.465521 -0.466602 -0.424972 0.852064 0.828617 0.036000 0.046316 0.039131 1.00000 -4.01743069e-01 1.27527047e+00 4.43798280e-01 8.17530316e+01 -1.67437571e+00 8.24211378e+01 -1.95619980e+00 1.10252426e+00 7.35971171e+01 -16.0161 -0.0009 0.0007 0.0010 24.7823 31.5814 50.2615 54.2425 77.0324 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0192583 5.691E-9 1.031E-5 0.1736023 0.1914422 -783.8278161 -783.8268719 -783.8904418 13.3119225,-10.447141,-2.8647815,-9.6970585,1.1019673,-10.6237033 C01 [X(B1F3H13O6)] -0.0821176 -1.1056288 0.8692013 2.5149285 -0.06218 -0.0468942 -0.0172143 2.2847112 -0.0152963 -0.0167337 0.0250753 2.1836884 -1.0440727 -0.2622732 -0.1382667 -0.2743963 -1.0204533 -0.212111 -0.1893352 -0.221052 -0.7958728 -0.94234 0.3483618 -0.019589 0.3327202 -1.1819859 0.1206833 -0.0159134 0.1115955 -0.5948969 -0.6941475 -0.069522 0.1753861 -0.0928595 -0.6774976 0.2022253 0.1809992 0.1883382 -1.2329538 -1.5527575 0.2104854 0.1080318 0.1899301 -1.2736732 0.1006145 0.0902985 0.0875876 -0.7469355 0.8041658 0.0563294 -0.0979239 0.0243147 0.399219 0.0384584 -0.1704404 0.0245217 0.491714 0.5684645 -0.4839091 0.1173307 -0.5341908 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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:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.9739426409 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) -0.0241243892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448088 0.000000 1.415722 2.306008 0.000000 1.410584 2.314506 2.311385 0.000000 1.445856 2.384753 2.376378 2.316629 0.000000 2.787075 1.808255 3.139219 3.028630 4.063518 0.000000 2.408649 2.861215 3.668000 2.775374 1.446659 4.495902 0.000000 2.884509 2.017536 4.120556 2.928616 3.376597 2.606815 2.890818 0.000000 4.246689 4.229251 3.309433 4.504104 5.568361 3.352227 6.638735 5.769063 0.000000 4.478560 4.443443 5.042796 3.375872 5.592039 3.587542 5.622445 4.018650 5.078062 0.000000 3.286392 3.470467 4.628144 3.411308 2.496392 4.952206 1.053914 2.841130 7.427855 5.779709 0.000000 3.801371 4.210013 5.110417 3.635216 2.988009 5.597718 1.649955 3.506568 7.939270 5.875721 0.970733 0.000000 3.455249 2.718901 3.639776 3.393472 4.822278 0.982472 5.269290 3.290578 3.051369 3.090192 5.700658 6.256015 0.000000 3.383018 2.989968 3.179084 3.357876 4.820517 1.592856 5.517610 4.010346 2.065872 3.374900 6.099811 6.614845 1.037394 0.000000 3.231765 3.094963 4.642010 3.200989 2.891602 4.318372 1.664727 1.955561 7.088543 5.063082 1.035026 1.631865 5.019290 5.549831 0.000000 3.491753 2.958401 3.919021 3.029617 4.807352 1.589639 5.071254 3.044830 3.708320 2.090755 5.394836 5.824944 1.033035 1.669784 4.654660 0.000000 3.600686 3.707623 2.830873 3.648717 4.977465 2.866969 5.971090 5.119619 0.967016 4.207036 6.726493 7.173457 2.535742 1.505864 6.368911 2.996072 0.000000 2.842903 3.190859 1.894391 3.087715 4.140636 2.858627 5.247165 4.813048 1.546177 4.455506 6.082330 6.531682 2.843602 1.953968 5.846662 3.259341 0.974224 0.000000 3.532915 2.904625 4.867486 3.357248 3.773570 3.516735 2.929209 0.971469 6.647684 4.227952 2.541102 3.060948 4.102019 4.841913 1.514242 3.685206 5.943730 5.633762 0.000000 3.756409 3.313973 5.046332 3.209305 4.166742 3.607334 3.399978 1.534395 6.602254 3.463259 3.042884 3.319295 3.984887 4.712728 2.060517 3.347501 5.820244 5.599482 0.968022 0.000000 3.814385 3.607295 4.539374 2.852781 4.906234 2.848433 4.869231 3.061676 4.913279 0.966966 5.005786 5.208146 2.542572 3.025581 4.236488 1.520655 4.058223 4.188864 3.324813 2.637697 0.000000 3.077979 3.169178 3.891983 1.956366 4.082923 2.885959 4.083431 2.818030 4.847921 1.545045 4.304049 4.454568 2.820032 3.129774 3.663431 1.943243 3.934821 3.849465 3.074404 2.454128 0.972117 0.000000 2.025729 2.663333 2.588771 3.176704 0.966233 4.411992 2.000349 3.871445 5.765705 6.403840 2.986072 3.592673 5.247805 5.219846 3.455634 5.395707 5.314679 4.439528 4.335213 4.868272 5.681498 4.916701 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:-.2466,-1.1235,.084;-.124,-.3457,-1.1313;.828,-2.045,.1031;-.1387,-.2432,1.1809;-1.5331,-1.78,.151;1.3247,.7252,-1.2876;-2.6387,-.8472,.138;-1.1894,1.3646,-1.0299;3.9688,-1.1487,-.4303;1.4338,2.6973,1.7073;-3.3646,-.0851,.083;-3.7559,.0448,.9618;2.0957,1.21,-.9193;2.6825,.4666,-.496;-2.8501,.7723,-.1841;1.6966,1.7683,-.1472;3.331,-.7239,.1596;2.5839,-1.3453,.2287;-1.946,1.874,-.6957;-1.588,2.385,.0444;.8835,2.4114,.9654;.3918,1.6369,1.2868;-1.6476,-2.448,-.5377; 1.1051611 0.6981832 0.5121134 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= 1.95D-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 -784.019258335870 -784.019258336 1 7.814076659909e+02 -3.263599119107e+03 9.882122840489e+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. PT68.400S Wed Jun 28 14:57:03 2023 -24.66048 -24.65604 -24.65535 -19.19727 -19.19682 -19.15410 -19.15399 -19.15286 -19.13998 -6.87005 -1.21183 -1.16844 -1.16801 -1.10090 -1.09826 -1.04287 -1.04078 -1.03711 -1.02577 -0.59743 -0.59632 -0.58746 -0.58338 -0.58159 -0.55860 -0.55681 -0.55256 -0.53969 -0.51549 -0.50791 -0.45693 -0.45313 -0.43572 -0.43089 -0.42614 -0.42484 -0.41407 -0.40998 -0.40256 -0.39822 -0.38473 -0.37633 -0.35274 -0.35100 -0.34940 -0.34212 -0.01151 0.01423 0.01692 0.03202 0.05710 0.07327 0.08492 0.09332 0.10007 0.11377 0.12297 0.13321 0.13714 0.14387 0.14667 0.15056 0.16258 0.16578 0.16892 0.17587 0.18081 0.18416 0.19388 0.20238 0.20362 0.21600 0.22145 0.23391 0.23642 0.23747 0.24743 0.25319 0.25674 0.26184 0.27187 0.27340 0.28258 0.28476 0.28698 0.30020 0.30742 0.32027 0.33322 0.34241 0.34943 0.35683 0.36562 0.38217 0.39901 0.41608 0.42896 0.45320 0.46152 0.47564 0.48445 0.48627 0.49423 0.49489 0.50856 0.51632 0.52384 0.53086 0.54874 0.55288 0.56252 0.57097 0.58971 0.60295 0.61571 0.63694 0.65541 0.66594 0.67257 0.74992 0.88541 0.91070 0.93644 0.94110 0.95001 0.95899 0.96746 0.97531 0.98800 1.00321 1.01315 1.01474 1.02996 1.03680 1.05647 1.07448 1.08740 1.09411 1.11183 1.16649 1.17697 1.18992 1.22025 1.23226 1.24080 1.26485 1.27766 1.28466 1.32251 1.33052 1.35258 1.35782 1.37093 1.38406 1.38917 1.40344 1.42400 1.42624 1.43601 1.44450 1.46123 1.48650 1.49846 1.50961 1.52902 1.55713 1.56411 1.58893 1.59793 1.60370 1.61100 1.64470 1.65869 1.67191 1.69639 1.71921 1.74436 1.75677 1.80215 1.81308 1.82719 1.83702 1.93384 1.94814 1.98939 1.99273 2.00100 2.01520 2.01670 2.05305 2.08190 2.14535 2.15622 2.19907 2.20901 2.24438 2.26380 2.29656 2.33408 2.35203 2.39946 2.41678 2.44294 2.57835 2.59249 2.62576 2.64038 2.66041 2.67809 2.68481 2.71437 2.74714 2.76519 2.78278 2.82361 2.87119 3.10069 3.10591 3.11662 3.12145 3.13208 3.15435 3.16611 3.19473 3.20387 3.25183 3.25817 3.28159 3.29042 3.29721 3.32487 3.33268 3.45221 3.47672 3.51736 3.64996 3.66313 3.67920 3.76829 3.78790 3.79554 3.81197 3.82033 3.82216 3.83602 3.84055 3.84763 3.85014 3.87333 3.88811 3.90090 3.90691 3.91315 3.93956 3.95478 4.08216 4.20844 4.22294 4.35782 4.64166 4.65719 4.95367 4.96358 4.97496 5.02039 5.10822 5.16339 5.25825 5.33813 5.37170 5.38524 5.51630 5.59037 5.59547 5.60778 5.63390 5.65049 5.71393 5.76334 6.29049 6.37187 6.39360 6.42704 6.47177 6.49604 6.57271 6.60817 6.62355 14.53723 49.83759 49.84262 49.87696 49.89344 49.89645 49.94028 66.82455 66.83391 66.84982 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 1.027425 -0.472456 -0.465523 -0.466603 -0.753156 0.356943 0.532578 0.322699 0.343714 0.345632 -0.580896 0.370970 -0.533716 0.504682 0.529411 0.500707 -0.658991 0.351277 -0.596529 0.320145 -0.652785 0.346285 0.328183 1.00000 -1.0211 3.2414 1.1280 3.5808 -21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128 21.1384 -7.7876 -13.3509 2.2848 -10.4666 13.6128 -5.0676 2.8577 10.2620 7.9041 -18.4456 16.3504 1.0635 11.6621 11.6971 4.0825 -932.8843 -762.3045 -219.9100 -80.0069 -213.6582 47.5444 88.3699 -2.1025 37.2540 -294.4319 -241.3835 -145.9999 74.3911 23.0181 20.7958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF40 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0192583 RMSD=8.509e-09 Dipole=-0.0821189,-1.1056321,0.8692015 Quadrupole=13.311921,-10.4471389,-2.8647821,-9.6970552,1.1019656,-10.6237041 PG=C01 [X(B1F3H13O6)] 0 0.6942036983 0.9491085922 -0.3919744207 0 0.0161764804 -0.0211287169 -1.2261674457 0 0.1268070823 2.2150936111 -0.6741313536 0 0.4563629857 0.6104811428 0.9565470026 0 2.1211565436 0.923895997 -0.6236437904 0 -1.7445406946 -0.2936182969 -0.9172790377 0 2.7126555852 -0.3638817985 -0.3328174129 0 0.2728729155 -1.900662106 -0.5392073651 0 -3.1392105882 2.747916612 -0.7138351482 0 -2.0505790037 -0.9450199307 2.5973299627 0 3.0294935365 -1.3482537837 -0.1294453459 0 3.5012090555 -1.3611216498 0.7188712252 0 -2.5547445044 -0.2266407738 -0.3656132328 0 -2.6811434318 0.7934848859 -0.2257785024 0 2.1633834844 -1.9076853583 -0.0390686933 0 -2.2752900441 -0.6325234106 0.5423103627 0 -2.6297859156 2.2861820295 -0.0338301165 0 -1.695411085 2.4805860076 -0.2294379061 0 0.8007807569 -2.5674616395 -0.0696930937 0 0.4217529502 -2.5957564179 0.8205897096 0 -1.594622931 -1.1927023336 1.7813765368 0 -0.7720505473 -0.6747088028 1.7730358196 0 2.3597672723 1.2107581284 -1.5149240122 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 709.9739426409 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) -0.0241243892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448088 0.000000 1.415722 2.306008 0.000000 1.410584 2.314506 2.311385 0.000000 1.445856 2.384753 2.376378 2.316629 0.000000 2.787075 1.808255 3.139219 3.028630 4.063518 0.000000 2.408649 2.861215 3.668000 2.775374 1.446659 4.495902 0.000000 2.884509 2.017536 4.120556 2.928616 3.376597 2.606815 2.890818 0.000000 4.246689 4.229251 3.309433 4.504104 5.568361 3.352227 6.638735 5.769063 0.000000 4.478560 4.443443 5.042796 3.375872 5.592039 3.587542 5.622445 4.018650 5.078062 0.000000 3.286392 3.470467 4.628144 3.411308 2.496392 4.952206 1.053914 2.841130 7.427855 5.779709 0.000000 3.801371 4.210013 5.110417 3.635216 2.988009 5.597718 1.649955 3.506568 7.939270 5.875721 0.970733 0.000000 3.455249 2.718901 3.639776 3.393472 4.822278 0.982472 5.269290 3.290578 3.051369 3.090192 5.700658 6.256015 0.000000 3.383018 2.989968 3.179084 3.357876 4.820517 1.592856 5.517610 4.010346 2.065872 3.374900 6.099811 6.614845 1.037394 0.000000 3.231765 3.094963 4.642010 3.200989 2.891602 4.318372 1.664727 1.955561 7.088543 5.063082 1.035026 1.631865 5.019290 5.549831 0.000000 3.491753 2.958401 3.919021 3.029617 4.807352 1.589639 5.071254 3.044830 3.708320 2.090755 5.394836 5.824944 1.033035 1.669784 4.654660 0.000000 3.600686 3.707623 2.830873 3.648717 4.977465 2.866969 5.971090 5.119619 0.967016 4.207036 6.726493 7.173457 2.535742 1.505864 6.368911 2.996072 0.000000 2.842903 3.190859 1.894391 3.087715 4.140636 2.858627 5.247165 4.813048 1.546177 4.455506 6.082330 6.531682 2.843602 1.953968 5.846662 3.259341 0.974224 0.000000 3.532915 2.904625 4.867486 3.357248 3.773570 3.516735 2.929209 0.971469 6.647684 4.227952 2.541102 3.060948 4.102019 4.841913 1.514242 3.685206 5.943730 5.633762 0.000000 3.756409 3.313973 5.046332 3.209305 4.166742 3.607334 3.399978 1.534395 6.602254 3.463259 3.042884 3.319295 3.984887 4.712728 2.060517 3.347501 5.820244 5.599482 0.968022 0.000000 3.814385 3.607295 4.539374 2.852781 4.906234 2.848433 4.869231 3.061676 4.913279 0.966966 5.005786 5.208146 2.542572 3.025581 4.236488 1.520655 4.058223 4.188864 3.324813 2.637697 0.000000 3.077979 3.169178 3.891983 1.956366 4.082923 2.885959 4.083431 2.818030 4.847921 1.545045 4.304049 4.454568 2.820032 3.129774 3.663431 1.943243 3.934821 3.849465 3.074404 2.454128 0.972117 0.000000 2.025729 2.663333 2.588771 3.176704 0.966233 4.411992 2.000349 3.871445 5.765705 6.403840 2.986072 3.592673 5.247805 5.219846 3.455634 5.395707 5.314679 4.439528 4.335213 4.868272 5.681498 4.916701 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:-.2466,-1.1235,.084;-.124,-.3457,-1.1313;.828,-2.045,.1031;-.1387,-.2432,1.1809;-1.5331,-1.78,.151;1.3247,.7252,-1.2876;-2.6387,-.8472,.138;-1.1894,1.3646,-1.0299;3.9688,-1.1487,-.4303;1.4338,2.6973,1.7073;-3.3646,-.0851,.083;-3.7559,.0448,.9618;2.0957,1.21,-.9193;2.6825,.4666,-.496;-2.8501,.7723,-.1841;1.6966,1.7683,-.1472;3.331,-.7239,.1596;2.5839,-1.3453,.2287;-1.946,1.874,-.6957;-1.588,2.385,.0444;.8835,2.4114,.9654;.3918,1.6369,1.2868;-1.6476,-2.448,-.5377; 1.1051611 0.6981832 0.5121134 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= 1.95D-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 -784.019258335870 -784.019258336 1 7.814076659909e+02 -3.263599119107e+03 9.882122840489e+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. PT1093.400S Wed Jun 28 14:59:39 2023 -24.66048 -24.65604 -24.65535 -19.19727 -19.19682 -19.15410 -19.15399 -19.15286 -19.13998 -6.87005 -1.21183 -1.16844 -1.16801 -1.10090 -1.09826 -1.04287 -1.04078 -1.03711 -1.02577 -0.59743 -0.59632 -0.58746 -0.58338 -0.58159 -0.55860 -0.55681 -0.55256 -0.53969 -0.51549 -0.50791 -0.45693 -0.45313 -0.43572 -0.43089 -0.42614 -0.42484 -0.41407 -0.40998 -0.40256 -0.39822 -0.38473 -0.37633 -0.35274 -0.35100 -0.34940 -0.34212 -0.01151 0.01423 0.01692 0.03202 0.05710 0.07327 0.08492 0.09332 0.10007 0.11377 0.12297 0.13321 0.13714 0.14387 0.14667 0.15056 0.16258 0.16578 0.16892 0.17587 0.18081 0.18416 0.19388 0.20238 0.20362 0.21600 0.22145 0.23391 0.23642 0.23747 0.24743 0.25319 0.25674 0.26184 0.27187 0.27340 0.28258 0.28476 0.28698 0.30020 0.30742 0.32027 0.33322 0.34241 0.34943 0.35683 0.36562 0.38217 0.39901 0.41608 0.42896 0.45320 0.46152 0.47564 0.48445 0.48627 0.49423 0.49489 0.50856 0.51632 0.52384 0.53086 0.54874 0.55288 0.56252 0.57097 0.58971 0.60295 0.61571 0.63694 0.65541 0.66594 0.67257 0.74992 0.88541 0.91070 0.93644 0.94110 0.95001 0.95899 0.96746 0.97531 0.98800 1.00321 1.01315 1.01474 1.02996 1.03680 1.05647 1.07448 1.08740 1.09411 1.11183 1.16649 1.17697 1.18992 1.22025 1.23226 1.24080 1.26485 1.27766 1.28466 1.32251 1.33052 1.35258 1.35782 1.37093 1.38406 1.38917 1.40344 1.42400 1.42624 1.43601 1.44450 1.46123 1.48650 1.49846 1.50961 1.52902 1.55713 1.56411 1.58893 1.59793 1.60370 1.61100 1.64470 1.65869 1.67191 1.69639 1.71921 1.74436 1.75677 1.80215 1.81308 1.82719 1.83702 1.93384 1.94814 1.98939 1.99273 2.00100 2.01520 2.01670 2.05305 2.08190 2.14535 2.15622 2.19907 2.20901 2.24438 2.26380 2.29656 2.33408 2.35203 2.39946 2.41678 2.44294 2.57835 2.59249 2.62576 2.64038 2.66041 2.67809 2.68481 2.71437 2.74714 2.76519 2.78278 2.82361 2.87119 3.10069 3.10591 3.11662 3.12145 3.13208 3.15435 3.16611 3.19473 3.20387 3.25183 3.25817 3.28159 3.29042 3.29721 3.32487 3.33268 3.45221 3.47672 3.51736 3.64996 3.66313 3.67920 3.76829 3.78790 3.79554 3.81197 3.82033 3.82216 3.83602 3.84055 3.84763 3.85014 3.87333 3.88811 3.90090 3.90691 3.91315 3.93956 3.95478 4.08216 4.20844 4.22294 4.35782 4.64166 4.65719 4.95367 4.96358 4.97496 5.02039 5.10822 5.16339 5.25825 5.33813 5.37170 5.38524 5.51630 5.59037 5.59547 5.60778 5.63390 5.65049 5.71393 5.76334 6.29049 6.37187 6.39360 6.42704 6.47177 6.49604 6.57271 6.60817 6.62355 14.53723 49.83759 49.84262 49.87696 49.89344 49.89645 49.94028 66.82455 66.83391 66.84982 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 1.027425 -0.472456 -0.465523 -0.466603 -0.753156 0.356943 0.532578 0.322699 0.343714 0.345632 -0.580896 0.370970 -0.533716 0.504682 0.529411 0.500707 -0.658991 0.351277 -0.596529 0.320145 -0.652785 0.346285 0.328183 1.00000 -1.0211 3.2414 1.1280 3.5808 -21.2987 -50.2247 -55.7880 2.2848 -10.4666 13.6128 21.1384 -7.7876 -13.3509 2.2848 -10.4666 13.6128 -5.0676 2.8577 10.2620 7.9041 -18.4456 16.3504 1.0635 11.6621 11.6971 4.0825 -932.8843 -762.3045 -219.9100 -80.0069 -213.6582 47.5444 88.3699 -2.1025 37.2540 -294.4319 -241.3835 -145.9999 74.3911 23.0181 20.7958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF40 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0192583 RMSD=8.509e-09 Dipole=-0.0821189,-1.1056321,0.8692015 Quadrupole=13.311921,-10.4471389,-2.8647821,-9.6970552,1.1019656,-10.6237041 PG=C01 [X(B1F3H13O6)] 0 0.6942036983 0.9491085922 -0.3919744207 0 0.0161764804 -0.0211287169 -1.2261674457 0 0.1268070823 2.2150936111 -0.6741313536 0 0.4563629857 0.6104811428 0.9565470026 0 2.1211565436 0.923895997 -0.6236437904 0 -1.7445406946 -0.2936182969 -0.9172790377 0 2.7126555852 -0.3638817985 -0.3328174129 0 0.2728729155 -1.900662106 -0.5392073651 0 -3.1392105882 2.747916612 -0.7138351482 0 -2.0505790037 -0.9450199307 2.5973299627 0 3.0294935365 -1.3482537837 -0.1294453459 0 3.5012090555 -1.3611216498 0.7188712252 0 -2.5547445044 -0.2266407738 -0.3656132328 0 -2.6811434318 0.7934848859 -0.2257785024 0 2.1633834844 -1.9076853583 -0.0390686933 0 -2.2752900441 -0.6325234106 0.5423103627 0 -2.6297859156 2.2861820295 -0.0338301165 0 -1.695411085 2.4805860076 -0.2294379061 0 0.8007807569 -2.5674616395 -0.0696930937 0 0.4217529502 -2.5957564179 0.8205897096 0 -1.594622931 -1.1927023336 1.7813765368 0 -0.7720505473 -0.6747088028 1.7730358196 0 2.3597672723 1.2107581284 -1.5149240122 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6942,.9491,-.392;.0162,-.0211,-1.2262;.1268,2.2151,-.6741;.4564,.6105,.9565;2.1212,.9239,-.6236;-1.7445,-.2936,-.9173;2.7127,-.3639,-.3328;.2729,-1.9007,-.5392;-3.1392,2.7479,-.7138;-2.0506,-.945,2.5973;3.0295,-1.3483,-.1294;3.5012,-1.3611,.7189;-2.5547,-.2266,-.3656;-2.6811,.7935,-.2258;2.1634,-1.9077,-.0391;-2.2753,-.6325,.5423;-2.6298,2.2862,-.0338;-1.6954,2.4806,-.2294;.8008,-2.5675,-.0697;.4218,-2.5958,.8206;-1.5946,-1.1927,1.7814;-.7721,-.6747,1.773;2.3598,1.2108,-1.5149; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 709.9739426409 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) -0.0241243892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448088 0.000000 1.415722 2.306008 0.000000 1.410584 2.314506 2.311385 0.000000 1.445856 2.384753 2.376378 2.316629 0.000000 2.787075 1.808255 3.139219 3.028630 4.063518 0.000000 2.408649 2.861215 3.668000 2.775374 1.446659 4.495902 0.000000 2.884509 2.017536 4.120556 2.928616 3.376597 2.606815 2.890818 0.000000 4.246689 4.229251 3.309433 4.504104 5.568361 3.352227 6.638735 5.769063 0.000000 4.478560 4.443443 5.042796 3.375872 5.592039 3.587542 5.622445 4.018650 5.078062 0.000000 3.286392 3.470467 4.628144 3.411308 2.496392 4.952206 1.053914 2.841130 7.427855 5.779709 0.000000 3.801371 4.210013 5.110417 3.635216 2.988009 5.597718 1.649955 3.506568 7.939270 5.875721 0.970733 0.000000 3.455249 2.718901 3.639776 3.393472 4.822278 0.982472 5.269290 3.290578 3.051369 3.090192 5.700658 6.256015 0.000000 3.383018 2.989968 3.179084 3.357876 4.820517 1.592856 5.517610 4.010346 2.065872 3.374900 6.099811 6.614845 1.037394 0.000000 3.231765 3.094963 4.642010 3.200989 2.891602 4.318372 1.664727 1.955561 7.088543 5.063082 1.035026 1.631865 5.019290 5.549831 0.000000 3.491753 2.958401 3.919021 3.029617 4.807352 1.589639 5.071254 3.044830 3.708320 2.090755 5.394836 5.824944 1.033035 1.669784 4.654660 0.000000 3.600686 3.707623 2.830873 3.648717 4.977465 2.866969 5.971090 5.119619 0.967016 4.207036 6.726493 7.173457 2.535742 1.505864 6.368911 2.996072 0.000000 2.842903 3.190859 1.894391 3.087715 4.140636 2.858627 5.247165 4.813048 1.546177 4.455506 6.082330 6.531682 2.843602 1.953968 5.846662 3.259341 0.974224 0.000000 3.532915 2.904625 4.867486 3.357248 3.773570 3.516735 2.929209 0.971469 6.647684 4.227952 2.541102 3.060948 4.102019 4.841913 1.514242 3.685206 5.943730 5.633762 0.000000 3.756409 3.313973 5.046332 3.209305 4.166742 3.607334 3.399978 1.534395 6.602254 3.463259 3.042884 3.319295 3.984887 4.712728 2.060517 3.347501 5.820244 5.599482 0.968022 0.000000 3.814385 3.607295 4.539374 2.852781 4.906234 2.848433 4.869231 3.061676 4.913279 0.966966 5.005786 5.208146 2.542572 3.025581 4.236488 1.520655 4.058223 4.188864 3.324813 2.637697 0.000000 3.077979 3.169178 3.891983 1.956366 4.082923 2.885959 4.083431 2.818030 4.847921 1.545045 4.304049 4.454568 2.820032 3.129774 3.663431 1.943243 3.934821 3.849465 3.074404 2.454128 0.972117 0.000000 2.025729 2.663333 2.588771 3.176704 0.966233 4.411992 2.000349 3.871445 5.765705 6.403840 2.986072 3.592673 5.247805 5.219846 3.455634 5.395707 5.314679 4.439528 4.335213 4.868272 5.681498 4.916701 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:-.2466,-1.1235,.084;-.124,-.3457,-1.1313;.828,-2.045,.1031;-.1387,-.2432,1.1809;-1.5331,-1.78,.151;1.3247,.7252,-1.2876;-2.6387,-.8472,.138;-1.1894,1.3646,-1.0299;3.9688,-1.1487,-.4303;1.4338,2.6973,1.7073;-3.3646,-.0851,.083;-3.7559,.0448,.9618;2.0957,1.21,-.9193;2.6825,.4666,-.496;-2.8501,.7723,-.1841;1.6966,1.7683,-.1472;3.331,-.7239,.1596;2.5839,-1.3453,.2287;-1.946,1.874,-.6957;-1.588,2.385,.0444;.8835,2.4114,.9654;.3918,1.6369,1.2868;-1.6476,-2.448,-.5377; 1.1051611 0.6981832 0.5121134 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= 5.60D-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 -784.024124229218 -784.057683243896 -0.033559014678 -784.057832563519 -0.000149319623 -784.057983555668 -0.000150992149 -784.057990971322 -0.000007415653 -784.057991753752 -0.000000782431 -784.057991773238 -0.000000019486 -784.057991780772 -0.000000007534 -784.057991780801 -0.000000000029 -784.057991781 9 7.812936106512e+02 -3.263855300342e+03 9.885437871788e+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. PT1155.600S Wed Jun 28 15:02:04 2023 -24.65845 -24.65414 -24.65323 -19.19667 -19.19618 -19.15385 -19.15367 -19.15253 -19.13821 -6.85989 -1.20800 -1.16544 -1.16494 -1.09964 -1.09707 -1.04166 -1.03955 -1.03587 -1.02316 -0.59599 -0.59350 -0.58625 -0.58213 -0.57966 -0.55710 -0.55539 -0.55113 -0.53675 -0.51251 -0.50489 -0.45607 -0.45235 -0.43486 -0.43040 -0.42499 -0.42473 -0.41369 -0.40978 -0.40181 -0.39725 -0.38385 -0.37522 -0.35293 -0.35116 -0.34950 -0.34150 -0.01224 0.01386 0.01613 0.03116 0.05493 0.07205 0.08217 0.09102 0.09809 0.10983 0.12134 0.13074 0.13481 0.14177 0.14482 0.14872 0.15867 0.16065 0.16476 0.17227 0.17600 0.17911 0.18872 0.19806 0.19999 0.20764 0.21784 0.22596 0.22974 0.23082 0.23959 0.24461 0.25044 0.25333 0.26356 0.26972 0.27216 0.27891 0.28211 0.28834 0.29685 0.30725 0.32036 0.32930 0.33848 0.34584 0.34987 0.36988 0.38299 0.39407 0.40491 0.40768 0.42113 0.44296 0.45711 0.46351 0.46684 0.47706 0.48726 0.49126 0.49647 0.50071 0.50763 0.51413 0.52276 0.53235 0.53870 0.54951 0.55517 0.56550 0.57470 0.58509 0.59254 0.60497 0.62685 0.62931 0.64571 0.65175 0.66555 0.67049 0.68487 0.69125 0.71799 0.72416 0.75370 0.76067 0.77070 0.77788 0.79977 0.80493 0.81375 0.83282 0.83580 0.83807 0.84237 0.85576 0.87855 0.89081 0.89777 0.90996 0.91863 0.92643 0.93303 0.94048 0.95797 0.96134 0.98443 0.99866 1.00670 1.01457 1.02463 1.03222 1.03552 1.04056 1.05788 1.05860 1.07730 1.08317 1.10241 1.11244 1.12434 1.13665 1.14294 1.15755 1.16170 1.16711 1.17617 1.18315 1.18758 1.20465 1.21952 1.22443 1.24497 1.24553 1.25986 1.26848 1.27974 1.29064 1.29615 1.30435 1.32173 1.33127 1.35066 1.35208 1.35976 1.36179 1.37586 1.38576 1.40265 1.41047 1.43038 1.44347 1.44411 1.45458 1.45962 1.48944 1.50238 1.51009 1.51417 1.53383 1.53652 1.54398 1.55319 1.56193 1.59703 1.59896 1.60895 1.61541 1.62936 1.64059 1.65624 1.66728 1.67606 1.68876 1.70269 1.72444 1.74141 1.75579 1.77101 1.77181 1.79641 1.80392 1.81908 1.86990 1.87538 1.91322 1.91475 1.96422 1.97329 1.99878 2.00351 2.04657 2.07705 2.11251 2.14195 2.21226 2.22334 2.23385 2.26051 2.28130 2.29160 2.31724 2.33898 2.35301 2.48382 2.56353 2.58830 2.65460 2.69530 2.71621 2.72645 2.74965 2.76115 2.77097 2.77945 2.80611 2.81006 2.83971 2.86702 2.91763 2.91998 2.94386 2.97470 3.01619 3.05694 3.11284 3.14790 3.15782 3.16078 3.20195 3.21576 3.24708 3.27859 3.28306 3.29608 3.33312 3.33758 3.34938 3.36238 3.37525 3.39103 3.39822 3.41094 3.42611 3.44893 3.46048 3.47469 3.49158 3.50078 3.50758 3.52170 3.53900 3.56193 3.56473 3.63126 3.71092 3.73171 3.74800 3.78864 3.82577 3.84928 3.87419 3.90988 3.99831 4.01863 4.03148 4.05035 4.05780 4.08335 4.09962 4.11907 4.14266 4.15939 4.16531 4.18935 4.21333 4.27828 4.29445 4.31477 4.31828 4.32390 4.35816 4.36367 4.53995 4.57931 4.59550 4.59954 4.63446 4.65410 4.66614 4.69226 4.70560 4.73140 4.74849 4.76228 4.76807 4.79159 4.80323 4.82634 4.84369 4.86271 4.87313 4.89910 4.90464 4.91317 4.93557 4.94393 4.98649 4.99395 5.01953 5.03118 5.03946 5.04806 5.07176 5.08192 5.08876 5.10048 5.12368 5.14504 5.15251 5.16214 5.18219 5.20374 5.21983 5.24110 5.25184 5.26243 5.27441 5.28642 5.29407 5.29769 5.31741 5.35261 5.37537 5.39549 5.39883 5.41585 5.42038 5.42338 5.44130 5.49086 5.49600 5.52784 5.56286 5.58037 5.58547 5.59858 5.60447 5.61776 5.63566 5.65387 5.68650 5.72213 5.72757 5.73436 5.74295 5.77627 5.83742 5.84980 5.90554 5.92253 5.94112 6.15204 6.40339 6.48295 6.51814 6.53908 6.56572 6.60225 6.64284 6.64577 6.64935 6.65831 6.68255 6.69229 6.69394 6.70489 6.72124 6.75011 6.78253 6.78421 6.81510 6.85895 6.86023 6.92529 6.95124 6.98281 6.98463 7.00203 7.01146 7.02814 7.04904 7.06317 7.08300 7.09888 7.11951 7.16177 7.21950 7.32202 7.35776 7.38161 7.44174 7.46753 7.66383 8.05089 8.06749 14.35734 14.36373 14.36722 14.38210 14.38743 14.39125 14.39575 14.40149 14.40956 14.41364 14.41684 14.44222 14.45026 14.45319 14.46420 14.46874 14.47479 14.53496 14.65749 14.66008 14.67064 14.67434 14.81181 14.82445 14.90611 14.94720 14.96155 15.04767 15.05078 15.06196 16.03659 19.33919 19.35424 19.36409 19.38587 19.39630 19.40396 19.43351 19.44592 19.49207 19.50488 19.53302 19.55074 19.59405 19.62253 19.63767 49.95668 49.97654 50.00534 50.03433 50.04172 50.16213 66.98469 67.05631 67.06894 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 1.266793 -0.462972 -0.428675 -0.486666 -1.063217 0.341485 0.700547 0.359087 0.306112 0.303879 -0.700404 0.310590 -0.628907 0.613737 0.658058 0.603030 -0.717390 0.394407 -0.663617 0.290822 -0.695363 0.393118 0.305543 1.00000 -1.0883 3.3922 1.0011 3.7005 -20.3555 -49.5133 -55.3901 2.3832 -10.0701 13.1621 21.3975 -7.7603 -13.6372 2.3832 -10.0701 13.1621 -5.7430 4.7224 9.6467 7.5066 -16.9578 15.5957 0.9920 11.5569 11.1439 4.0814 -914.5861 -754.3663 -219.2997 -78.0611 -207.2204 47.5453 86.6849 -1.9743 35.7739 -293.0919 -238.8207 -145.4419 71.7687 23.1723 20.5893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF40 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0579918 RMSD=7.562e-09 Dipole=-0.0934005,-1.1827225,0.8438665 Quadrupole=13.4621657,-10.2100587,-3.252107,-9.6964731,0.8901442,-10.3293445 PG=C01 [X(B1F3H13O6)] 0 0.6942036983 0.9491085922 -0.3919744207 0 0.0161764804 -0.0211287169 -1.2261674457 0 0.1268070823 2.2150936111 -0.6741313536 0 0.4563629857 0.6104811428 0.9565470026 0 2.1211565436 0.923895997 -0.6236437904 0 -1.7445406946 -0.2936182969 -0.9172790377 0 2.7126555852 -0.3638817985 -0.3328174129 0 0.2728729155 -1.900662106 -0.5392073651 0 -3.1392105882 2.747916612 -0.7138351482 0 -2.0505790037 -0.9450199307 2.5973299627 0 3.0294935365 -1.3482537837 -0.1294453459 0 3.5012090555 -1.3611216498 0.7188712252 0 -2.5547445044 -0.2266407738 -0.3656132328 0 -2.6811434318 0.7934848859 -0.2257785024 0 2.1633834844 -1.9076853583 -0.0390686933 0 -2.2752900441 -0.6325234106 0.5423103627 0 -2.6297859156 2.2861820295 -0.0338301165 0 -1.695411085 2.4805860076 -0.2294379061 0 0.8007807569 -2.5674616395 -0.0696930937 0 0.4217529502 -2.5957564179 0.8205897096 0 -1.594622931 -1.1927023336 1.7813765368 0 -0.7720505473 -0.6747088028 1.7730358196 0 2.3597672723 1.2107581284 -1.5149240122