Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF4 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8129,-1.7259,.3634;-1.9317,-1.699,1.2035;-.9758,-2.7054,-.6125;-.6954,-.461,-.2719;.4202,-1.9242,1.1315;.4086,-2.7805,1.5633;2.6608,-.2638,-.182;-.7377,.9653,2.751;1.9489,-1.1454,-2.0337;1.2617,1.8439,-2.554;.3074,2.0399,-2.4887;1.5195,1.4325,.071;1.583,1.7046,-.8815;1.3043,.899,-2.794;.7509,.8474,.0577;-1.627,1.2626,2.479;-1.9915,.4976,2.0246;2.7808,-1.2031,-.3836;2.0708,-1.6232,.1265;1.3432,-.9843,-2.7832;.4915,-1.2799,-2.4512;-1.4642,2.1396,-1.8797;-1.606,1.2287,-1.6095;-1.3653,2.6173,-1.0289;.9724,.2726,2.8651;.8193,-.5467,2.3625;1.4712,.8282,2.2576;-.9034,3.1917,.6105;-1.2713,2.5757,1.2766;.0284,2.9457,.5657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229313/Gau-20617.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229313/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF4 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 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 -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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 15 6 19 26 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.3994 1.3922 1.4203 1.4663 1.978 0.9591 1.9558 1.89 0.9681 0.9763 1.8486 1.8489 0.977 0.9765 1.7087 0.9759 1.876 0.9926 0.9661 1.8837 0.9615 1.8156 0.9699 0.9606 0.9606 0.9807 1.7975 0.9733 0.9626 0.979 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 19 11 11 13 10 13 10 8 8 17 7 7 9 5 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 19 26 19 26 26 13 14 14 22 15 12 17 29 29 9 19 19 18 14 21 21 23 24 24 26 27 27 29 30 30 109.9217 108.5174 111.1265 108.8292 111.7438 106.5716 125.1036 110.2698 114.8174 114.8457 112.2746 111.1036 92.5378 97.7416 104.6776 98.8328 162.8078 101.7564 161.7208 103.5752 103.0783 109.6765 95.7301 102.7112 98.8338 162.6834 100.4862 103.5181 106.9334 100.395 102.2588 103.4611 97.9365 102.9546 103.9748 108.8424 97.144 103.5406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 18 10 4 22 5 16 16 18 10 4 22 5 16 8 9 14 15 24 26 29 8 9 14 15 24 26 29 25 20 20 12 28 25 28 25 20 20 12 28 25 28 1 1 4 7 1 7 4 1 1 4 7 1 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.1369 167.6236 173.9432 169.0092 174.7544 172.8606 173.3504 170.4774 188.1434 171.5042 172.2861 170.4119 189.5647 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 3 5 2 2 2 3 3 3 4 4 4 1 1 6 26 1 1 6 6 19 19 11 11 13 13 17 17 29 29 8 8 17 17 7 7 19 19 13 14 11 14 10 10 15 7 9 11 11 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 10 10 10 10 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 12 18 18 22 22 22 22 4 4 4 5 5 5 5 5 5 5 5 5 12 19 19 19 25 25 25 25 25 25 20 20 20 20 25 25 25 25 28 28 28 28 20 20 20 20 11 11 13 13 22 22 13 19 19 28 28 28 28 15 15 15 6 19 26 6 19 26 6 19 26 13 18 18 18 8 27 8 27 8 27 9 21 9 21 26 27 26 27 24 30 24 30 14 21 14 21 22 22 12 12 23 24 10 5 5 29 30 29 30 111.8884 -128.5164 -7.8635 63.6953 -168.2827 -62.7445 -59.4921 68.5299 174.0681 -178.2566 -50.2346 55.3036 139.467 63.8073 -169.1874 -55.1316 15.9714 -87.8885 -110.7387 145.4015 133.7298 29.87 -125.439 -19.4743 -27.5814 78.3833 4.7379 109.9424 -106.815 -1.6105 111.2622 11.5542 3.2043 -96.5038 11.4745 -96.4628 114.5227 6.5854 -25.387 75.9045 50.0731 -56.1815 -46.6566 59.7261 -0.6159 20.3197 -77.6492 -122.2888 -17.0119 -20.7226 84.5542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1077.8764783844 30 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= 388 RedAO= T EigKep= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00249 0.00267 0.00395 0.00430 0.00470 0.00505 0.00645 0.00934 0.01018 0.01254 0.01522 0.01791 0.02037 0.02068 0.02496 0.02650 0.02844 0.03271 0.03901 0.03936 0.04254 0.04418 0.04681 0.04880 0.05283 0.05386 0.05428 0.05569 0.05657 0.05748 0.05843 0.05966 0.06144 0.06482 0.06773 0.07129 0.07368 0.07613 0.08080 0.08175 0.08261 0.08813 0.09070 0.09401 0.09655 0.09834 0.10176 0.10241 0.10868 0.11481 0.12360 0.12830 0.14756 0.16293 0.17046 0.17693 0.18046 0.19747 0.20226 0.23128 0.29015 0.36814 0.40405 0.44481 0.45316 0.46786 0.49707 0.50338 0.51112 0.51540 0.51614 0.52079 0.52808 0.53036 0.53787 0.54466 0.54578 0.55134 0.55211 0.55393 0.55665 0.56222 0.62480 -7.20227253e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.67702 2.63695 2.72901 2.77012 3.55768 1.81675 3.61271 3.56050 1.83511 1.84809 3.56031 3.55065 1.85060 1.84967 3.37427 1.84735 3.59498 1.86821 1.83759 3.61471 1.83203 3.46955 1.84300 1.82562 1.82612 1.85605 3.46432 1.84516 1.83039 1.85495 1.83302 1.91874 1.87949 1.94592 1.91116 1.95032 1.85565 2.09720 1.91343 2.01475 2.02014 1.97447 1.96299 1.55806 1.67266 1.81739 1.71315 2.80096 1.77588 2.75217 1.79726 1.75171 1.89847 1.68477 1.78762 1.76207 2.85166 1.81046 1.78774 1.76218 1.78998 1.80857 1.80162 1.70483 1.82004 1.80573 1.92218 1.67869 1.80194 2.86897 2.89148 2.82803 3.03610 2.93638 3.05626 2.96264 2.97912 2.94770 3.26520 3.02680 2.94093 2.94530 3.32159 1.59767 -2.59964 -0.48991 1.35367 -2.67529 -0.88912 -0.80138 1.45284 -3.04417 -2.88575 -0.63152 1.15465 2.80173 1.10490 -2.95433 -0.96084 0.43176 -1.40071 -1.79472 2.65599 2.47577 0.64329 -2.18176 -0.36746 -0.51640 1.29791 0.00992 1.83278 -1.89888 -0.07602 1.96884 0.25807 0.12438 -1.58639 0.20512 -1.56831 2.00058 0.22715 -0.43377 1.31069 0.84555 -0.99090 -0.74821 1.12221 0.01261 0.38281 -1.34997 -2.28225 -0.46020 -0.47383 1.34823 -0.00002 0.00002 -0.00006 0.00007 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00000 -0.00004 -0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00000 0.00006 -0.00002 0.00002 -0.00002 -0.00003 -0.00000 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00029 -0.00044 -0.00002 -0.00060 0.00081 -0.00007 0.00001 0.00088 -0.00017 -0.00019 0.00095 0.00100 -0.00019 -0.00020 -0.00107 -0.00018 0.00046 -0.00004 0.00006 -0.00075 -0.00024 0.00037 -0.00009 -0.00016 -0.00021 -0.00025 0.00068 -0.00020 -0.00019 -0.00012 -0.00013 -0.00016 -0.00012 0.00006 -0.00021 0.00016 0.00027 -0.00114 0.00004 0.00018 0.00015 -0.00098 0.00034 0.00028 -0.00003 0.00011 0.00036 -0.00005 0.00036 0.00049 -0.00005 -0.00062 -0.00106 0.00000 0.00013 -0.00026 0.00001 -0.00046 0.00021 -0.00016 0.00022 0.00066 0.00018 -0.00001 0.00033 -0.00027 -0.00008 -0.00051 0.00005 -0.00039 -0.00024 -0.00049 0.00071 0.00053 0.00060 0.00025 0.00052 0.00045 -0.00005 -0.00076 0.00074 -0.00040 0.00125 -0.00001 -0.00039 -0.00015 0.00123 0.00005 0.00060 0.00128 0.00010 0.00065 0.00128 0.00010 0.00065 0.00004 0.00275 0.00206 0.00240 -0.00001 -0.00029 -0.00036 -0.00064 0.00042 0.00014 -0.00051 -0.00042 -0.00052 -0.00043 -0.00111 -0.00136 0.00008 -0.00018 -0.00004 0.00066 0.00054 0.00123 0.00001 0.00019 0.00014 0.00031 0.00159 0.00197 -0.00014 -0.00029 -0.00280 -0.00234 0.00059 -0.00209 -0.00206 0.00020 0.00015 0.00067 0.00062 0.00019 0.00033 0.00008 0.00038 0.00024 0.00005 -0.00011 0.00022 0.00011 0.00008 -0.00005 -0.00040 0.00011 0.00012 0.00020 0.00019 -0.00020 0.00008 -0.00008 -0.00036 0.00019 0.00005 0.00005 0.00011 0.00016 0.00011 0.00021 0.00008 0.00014 0.00006 0.00008 0.00012 0.00004 0.00002 0.00013 -0.00012 -0.00019 0.00025 0.00001 -0.00023 0.00024 -0.00004 0.00001 0.00000 0.00006 -0.00014 -0.00000 -0.00011 -0.00025 -0.00032 0.00007 -0.00001 0.00005 0.00025 -0.00013 -0.00000 -0.00002 -0.00005 -0.00012 -0.00009 0.00021 -0.00001 -0.00012 0.00002 0.00010 0.00021 -0.00006 -0.00021 0.00009 -0.00017 0.00016 0.00029 -0.00026 -0.00065 -0.00064 -0.00004 -0.00005 -0.00041 -0.00043 0.00032 -0.00065 -0.00010 -0.00063 -0.00018 0.00006 -0.00013 0.00026 0.00003 0.00004 0.00018 -0.00005 -0.00005 0.00021 -0.00003 -0.00002 0.00020 0.00022 -0.00000 0.00000 0.00006 -0.00005 -0.00034 -0.00045 -0.00023 -0.00034 0.00018 0.00006 0.00031 0.00018 -0.00029 -0.00007 -0.00034 -0.00012 0.00025 0.00035 0.00011 0.00021 0.00010 0.00022 -0.00001 0.00011 0.00017 0.00017 0.00017 0.00030 0.00060 0.00054 -0.00050 -0.00027 -0.00050 -0.00002 -0.00011 0.00007 -0.00003 -0.00010 -0.00011 0.00006 -0.00023 0.00105 -0.00002 -0.00010 0.00110 -0.00006 -0.00010 0.00090 0.00060 -0.00008 -0.00008 -0.00087 0.00002 0.00026 0.00005 -0.00002 -0.00111 -0.00004 0.00042 -0.00004 -0.00005 -0.00005 -0.00014 0.00089 -0.00012 -0.00005 -0.00006 -0.00005 -0.00004 -0.00007 0.00008 -0.00008 0.00004 0.00007 -0.00089 0.00005 -0.00006 0.00039 -0.00102 0.00035 0.00029 0.00002 -0.00004 0.00036 -0.00016 0.00011 0.00017 0.00003 -0.00063 -0.00101 0.00025 -0.00000 -0.00026 -0.00002 -0.00051 0.00010 -0.00025 0.00043 0.00064 0.00006 0.00001 0.00043 -0.00006 -0.00015 -0.00071 0.00013 -0.00055 -0.00007 -0.00020 0.00044 -0.00012 -0.00004 0.00021 0.00048 0.00005 -0.00048 -0.00043 0.00009 -0.00050 0.00062 -0.00019 -0.00032 -0.00028 0.00150 0.00008 0.00064 0.00146 0.00005 0.00060 0.00150 0.00008 0.00063 0.00023 0.00298 0.00206 0.00240 0.00005 -0.00033 -0.00070 -0.00108 0.00018 -0.00020 -0.00033 -0.00037 -0.00021 -0.00025 -0.00139 -0.00144 -0.00026 -0.00030 0.00021 0.00101 0.00064 0.00145 0.00011 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-0.36783 -0.51661 1.29765 0.00853 1.83135 -1.89914 -0.07632 1.96905 0.25908 0.12502 -1.58494 0.20523 -1.56790 2.00070 0.22758 -0.43200 1.31283 0.84558 -0.99088 -0.75041 1.12041 0.01270 0.38045 -1.35252 -2.28207 -0.46015 -0.47310 1.34882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000022 0.001613 0.000636 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.118176e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 15 6 19 26 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.4166 1.3954 1.4441 1.4659 1.8826 0.9614 1.9118 1.8841 0.9711 0.978 1.884 1.8789 0.9793 0.9788 1.7856 0.9776 1.9024 0.9886 0.9724 1.9128 0.9695 1.836 0.9753 0.9661 0.9663 0.9822 1.8332 0.9764 0.9686 0.9816 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 19 11 11 13 10 13 10 8 8 17 7 7 9 5 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 19 26 19 26 26 13 14 14 22 15 12 17 29 29 9 19 19 18 14 21 21 23 24 24 26 27 27 29 30 30 109.9358 107.687 111.4929 109.5013 111.7451 106.3208 120.1606 109.6316 115.4365 115.7454 113.1286 112.4711 89.2704 95.8364 104.129 98.1561 160.4832 101.7503 157.6877 102.9752 100.3657 108.7744 96.5302 102.423 100.9591 163.3882 103.7317 102.4298 100.9654 102.5584 103.6232 103.225 97.6795 104.2805 103.4607 110.1329 96.1817 103.2438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 16 18 10 4 22 5 16 16 18 10 4 22 5 8 9 14 15 24 26 29 8 9 14 15 24 26 25 20 20 12 28 25 28 25 20 20 12 28 25 1 1 4 7 1 7 4 1 1 4 7 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.3798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.6696 162.0343 173.9559 168.2421 175.1111 169.7468 170.6913 168.8909 187.0822 173.4231 168.5027 168.7535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 3 5 2 2 2 3 3 3 4 4 4 1 1 6 26 1 1 6 6 19 19 11 11 13 13 17 17 29 29 8 8 17 17 7 7 19 19 13 14 11 14 10 10 15 7 9 11 11 23 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 10 10 10 10 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 12 18 18 22 22 22 4 4 4 5 5 5 5 5 5 5 5 5 12 19 19 19 25 25 25 25 25 25 20 20 20 20 25 25 25 25 28 28 28 28 20 20 20 20 11 11 13 13 22 22 13 19 19 28 28 28 15 15 15 6 19 26 6 19 26 6 19 26 13 18 18 18 8 27 8 27 8 27 9 21 9 21 26 27 26 27 24 30 24 30 14 21 14 21 22 22 12 12 23 24 10 5 5 29 30 29 91.54 -148.9485 -28.0696 77.5596 -153.2826 -50.9428 -45.9159 83.2419 -174.4183 -165.3411 -36.1833 66.1565 160.5273 63.3062 -169.2705 -55.052 24.7381 -80.2549 -102.8301 152.1769 141.8509 36.8579 -125.0058 -21.0537 -29.5876 74.3645 0.5685 105.0108 -108.7979 -4.3556 112.8064 14.7862 7.1266 -90.8936 11.7525 -89.8574 114.6247 13.0149 -24.853 75.097 48.4463 -56.7742 -42.8693 64.2976 0.7227 21.9334 -77.3474 -130.7635 -26.3676 -27.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344727358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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4.121720 5.173362 3.620857 3.132499 3.839615 2.766796 2.321217 4.627489 4.789665 4.881758 2.064994 3.039952 4.942909 2.279914 3.161261 3.452055 3.459246 3.207227 5.196362 4.986473 5.005324 4.698266 4.497047 0.968601 1.527048 0.000000 4.755304 4.506319 5.969192 3.850122 5.158630 6.026179 4.976574 3.058829 5.786268 4.085798 3.554928 2.972556 3.206126 4.691170 2.934100 2.797219 3.224866 5.744925 5.567472 5.757308 5.360509 2.789343 3.063653 1.833239 3.983127 4.330589 3.541157 0.000000 4.323531 3.849606 5.587643 3.690523 4.720423 5.510381 5.074488 2.230132 5.977557 4.755215 4.225033 3.237223 3.703267 5.227664 3.029311 1.836007 2.335921 5.769901 5.437243 6.017185 5.512573 3.250364 3.266399 2.358617 3.500897 3.835624 3.291005 0.981598 0.000000 4.535390 4.534245 5.788105 3.582580 4.716906 5.619133 4.126203 2.980972 5.127770 3.546771 3.223155 2.086872 2.382725 4.137732 2.258460 3.026405 3.435623 4.952264 4.866733 5.209204 4.925432 2.967887 3.163402 2.164396 3.426577 3.797374 2.813356 0.969990 1.529926 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1659,-1.3269,-.8346;-2.2377,-.5246,-1.2976;-1.0068,-2.4351,-1.6676;.0322,-.5214,-.8699;-1.3558,-1.7218,.5642;-1.9961,-2.4371,.6138;1.1607,-1.0354,2.1548;-2.4906,1.5881,.8756;2.2759,-2.0073,.5115;3.3017,.9715,.0806;2.8526,1.3558,-.6996;.9368,.8868,1.434;1.8753,1.0204,1.1536;3.3084,.0103,-.0974;.5524,.467,.6456;-2.6055,2.0126,.0021;-2.579,1.2613,-.6101;1.1113,-1.9904,1.9858;.2479,-2.0804,1.5411;2.6993,-1.7862,-.3435;1.9384,-1.6447,-.9217;1.4705,1.854,-1.9082;.9287,1.0548,-1.9487;.9175,2.4741,-1.3844;-1.821,.5104,2.2683;-1.7451,-.3222,1.7641;-.9013,.7966,2.3708;-.0931,3.2407,-.0609;-1.0238,2.9359,-.127;.2644,2.707,.6659; 0.4822760 0.4534467 0.3582894 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.64D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -1.05572425e+00 -3.55852455e-01 4.16517574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002208493 -0.000841030 0.001718777 -0.006916011 0.001944106 0.006644645 0.000318905 -0.006495182 -0.006285234 0.003056818 0.010671266 -0.004339039 0.005415193 0.002578563 0.001295380 -0.000592953 -0.002071197 0.000657871 -0.000001092 0.004104622 0.001864765 0.002291488 -0.001366205 0.001810086 0.002035964 -0.001571754 0.002050732 0.002115353 0.001825154 -0.000696942 -0.002455730 0.000669260 -0.000872942 0.002207215 0.000748750 0.002793591 0.000315264 0.000691071 0.000885887 0.000083597 -0.002342200 -0.001826169 -0.004376159 -0.003658082 -0.000294186 -0.001191827 0.004101319 0.000488183 -0.002082634 -0.005245135 -0.002262291 0.002173054 -0.001193861 -0.003440111 -0.003879200 -0.001827008 0.003325497 0.001643069 0.002800055 -0.003665603 -0.004187487 -0.001979801 0.001973637 0.001310856 0.002395739 -0.003714573 -0.000875092 -0.004989197 0.001954284 -0.000981716 0.000999990 0.002203817 -0.002010723 0.001716862 0.003114740 -0.000357185 -0.004330676 -0.002934949 0.003020301 0.002284499 -0.003060149 -0.001987557 0.002658733 -0.001988421 -0.000883322 -0.000994778 0.002360793 0.004583117 -0.001283886 0.000237921 0.010671266 0.002993805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49970081517 -1012.49970356150 -0.000002746330 -1012.49970348862 0.000000072881 -1012.49970364980 -0.000000161184 -1012.49970365046 -0.000000000660 -1012.49970365056 -0.000000000096 -1012.49970365059 -0.000000000035 -1012.49970365 7 1.009391424660e+03 -4.589764956877e+03 1.481310469441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT24160.800S Tue Aug 1 18:43:07 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 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.913432 -0.399171 -0.387032 -0.459732 -0.848243 0.256515 0.316442 0.377723 0.372289 -0.766757 0.379654 -0.825890 0.475693 0.381311 0.303298 -0.668134 0.276045 -0.660324 0.346907 -0.645338 0.265557 -0.668767 0.273197 0.397719 -0.645229 0.349977 0.303509 -0.705039 0.401560 0.288829 -1.00000 -24.55008 -24.53361 -24.52884 -19.02878 -19.02605 -19.01822 -19.01647 -19.01294 -19.00764 -19.00734 -19.00514 -19.00398 -6.75171 -1.09333 -1.05312 -1.04383 -0.92418 -0.91614 -0.91116 -0.90516 -0.90327 -0.89984 -0.89512 -0.88886 -0.88292 -0.47675 -0.43907 -0.43437 -0.42496 -0.42206 -0.41782 -0.41670 -0.41195 -0.40968 -0.40871 -0.39310 -0.39225 -0.33952 -0.32486 -0.31878 -0.31433 -0.30282 -0.30052 -0.29648 -0.29347 -0.29258 -0.28603 -0.27865 -0.27342 -0.27073 -0.25998 -0.25309 -0.22683 -0.22354 -0.21679 -0.21272 -0.20977 -0.20685 -0.20377 -0.19818 -0.19538 0.08386 0.11273 0.12468 0.12691 0.16158 0.17007 0.17585 0.18795 0.18889 0.20926 0.22356 0.22509 0.22760 0.23339 0.23429 0.23993 0.24607 0.25643 0.26124 0.26884 0.27475 0.28288 0.29170 0.29279 0.29977 0.30191 0.30499 0.30760 0.31007 0.31334 0.32237 0.32815 0.33043 0.33327 0.33958 0.34353 0.34627 0.34800 0.35372 0.35744 0.36085 0.36544 0.36754 0.37480 0.37665 0.38127 0.38646 0.38850 0.39719 0.40184 0.41030 0.42482 0.42855 0.44149 0.44434 0.46261 0.47419 0.48302 0.49411 0.50515 0.52551 0.53110 0.54532 0.55066 0.56125 0.57101 0.57730 0.59346 0.60584 0.61146 0.61882 0.62416 0.63860 0.64523 0.65694 0.66114 0.66417 0.67608 0.67982 0.68587 0.69347 0.70085 0.70753 0.71952 0.72204 0.73065 0.74786 0.75424 0.76045 0.77870 0.79169 0.79462 0.84778 0.87631 1.02762 1.04866 1.06447 1.07625 1.08416 1.08670 1.09516 1.09833 1.10657 1.11281 1.11982 1.13398 1.13449 1.13887 1.14292 1.15185 1.16187 1.16661 1.17106 1.18225 1.19568 1.20225 1.21040 1.21583 1.23029 1.24555 1.25887 1.28916 1.31622 1.34428 1.35245 1.36597 1.37927 1.38381 1.39946 1.40616 1.42666 1.43799 1.44170 1.44603 1.45546 1.46139 1.47120 1.48413 1.49200 1.50437 1.50993 1.51446 1.52185 1.52648 1.53265 1.54508 1.55889 1.56491 1.57955 1.58772 1.59075 1.59369 1.61232 1.62248 1.63759 1.65517 1.67204 1.67557 1.68929 1.69577 1.72755 1.73039 1.73775 1.75665 1.77292 1.78852 1.79956 1.81026 1.83812 1.84765 1.85993 1.87775 1.88427 1.88985 1.90644 1.91775 1.94993 1.97267 2.10224 2.12811 2.16274 2.20000 2.20824 2.22866 2.27815 2.28505 2.29906 2.31404 2.32133 2.32271 2.35478 2.37912 2.39332 2.42023 2.43517 2.43938 2.46195 2.48137 2.50354 2.50898 2.52486 2.69307 2.70444 2.71061 2.73849 2.74578 2.77320 2.78656 2.81055 2.82622 2.83428 2.84655 2.86970 2.87600 2.90614 2.91455 2.96011 2.97740 3.15631 3.19252 3.20487 3.21771 3.21857 3.22324 3.22495 3.23145 3.24022 3.24804 3.25218 3.25764 3.26291 3.27645 3.27976 3.28868 3.30321 3.32907 3.33019 3.43474 3.44777 3.45643 3.46777 3.47206 3.47572 3.49397 3.53114 3.60930 3.79105 3.80093 3.80702 3.83686 3.84067 3.84564 3.86010 3.89610 3.90710 3.91453 3.92085 3.94052 3.95022 3.96626 3.97886 3.99453 4.01075 4.02487 4.02666 4.03238 4.03886 4.04034 4.05529 4.07684 4.07929 4.12979 4.20136 4.32780 4.35708 4.46328 4.76225 4.77987 5.13001 5.14162 5.14515 5.14951 5.15862 5.17505 5.17989 5.20253 5.25623 5.41881 5.47007 5.48418 5.50380 5.51733 5.55420 5.56681 5.58536 5.62565 5.67674 5.75962 5.76490 5.76909 5.77750 5.78428 5.79863 5.81002 5.85361 6.44750 6.46028 6.47738 6.52413 6.56208 6.61402 6.64019 6.73841 6.79184 14.66449 50.01202 50.01920 50.02007 50.02601 50.03374 50.03622 50.04323 50.05557 50.08085 66.94219 66.96030 66.96870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.963634 -0.421786 -0.368645 -0.495996 -0.860840 0.271020 0.299614 0.356943 0.362285 -0.719430 0.355813 -0.850132 0.471033 0.357736 0.314203 -0.669673 0.291558 -0.645143 0.351636 -0.623636 0.258556 -0.659376 0.275369 0.385691 -0.650298 0.343042 0.321472 -0.705672 0.394929 0.296093 -1.00000 -7.74272726e-01 -9.59001857e-01 4.59227940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9680 -2.4375 1.1672 3.3432 -118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865 -6.5544 -2.8063 9.3607 7.6106 0.4075 0.3865 -52.7140 -51.6491 -19.8711 -22.2124 -30.6537 0.3760 5.8977 9.0698 14.4721 22.5606 -2140.6443 -1883.4110 -1031.2980 81.9478 25.6376 100.1177 13.9378 54.7076 58.5731 -660.0146 -504.0599 -490.9789 -18.8632 -15.7538 -11.3913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4997037 3.206E-9 3.508E-5 2.8184067,1.0550551,-3.8734618,3.0017392,6.4531485,-2.7881319 C01 [X(B1F3H17O9)] 0.3049877 -1.0657939 0.7079118 -0.000079222 0.000084548 -0.000048415 0.000019035 0.000002862 -0.000007641 0.000005824 -0.000018898 -0.000008650 -0.000009911 -0.000052256 0.000031835 0.000034423 0.000025139 0.000089286 0.000037589 -0.000008321 -0.000020699 0.000007464 0.000000489 0.000023974 -0.000019480 0.000013072 -0.000001555 -0.000003644 -0.000012527 -0.000026800 0.000002284 0.000025724 0.000069653 -0.000011921 -0.000026792 -0.000055811 -0.000032916 -0.000081331 0.000037105 0.000019881 0.000055949 -0.000068407 -0.000007178 -0.000039727 0.000007835 0.000041853 0.000033448 0.000011573 0.000013189 -0.000029559 0.000027929 0.000007128 -0.000011605 -0.000031401 -0.000003595 0.000044225 0.000047533 -0.000030345 -0.000030264 -0.000101480 0.000017391 0.000006261 0.000029313 0.000002125 0.000011277 -0.000011132 0.000055162 0.000039455 0.000044038 -0.000017668 -0.000018116 0.000011025 -0.000011940 -0.000031587 -0.000052192 -0.000020643 -0.000002750 -0.000037448 0.000007566 0.000013529 0.000031824 0.000005956 -0.000010409 0.000002377 0.000002627 -0.000024867 0.000071945 -0.000018050 0.000035293 -0.000030025 -0.000012982 0.000007739 -0.000035588 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8481,-1.655,.3348;-1.9291,-1.27,1.1655;-1.2011,-2.7772,-.4157;-.562,-.5521,-.5524;.3724,-1.8845,1.1136;.3209,-2.7393,1.5505;2.6663,-.2832,-.1142;-.7319,.9673,2.8423;2.0038,-1.1162,-2.0521;1.3025,1.9387,-2.5874;.3339,2.0622,-2.5197;1.4432,1.37,.075;1.5813,1.7269,-.8365;1.4056,1.0051,-2.8582;.7077,.7495,-.0646;-1.6438,1.2118,2.5871;-1.9597,.4208,2.1241;2.7508,-1.2258,-.3316;2.0122,-1.623,.1663;1.3987,-.9066,-2.793;.5297,-1.0741,-2.4055;-1.4438,1.9637,-1.8494;-1.5072,1.0451,-1.5561;-1.4014,2.4662,-1.0065;1.0421,.338,2.7615;.862,-.5005,2.2946;1.4602,.8885,2.083;-.9131,3.0896,.6469;-1.3,2.5234,1.3492;.0087,2.7906,.6032; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization acidity/ CONF4 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8481,-1.655,.3348;-1.9291,-1.27,1.1655;-1.2011,-2.7772,-.4157;-.562,-.5521,-.5524;.3724,-1.8845,1.1136;.3209,-2.7393,1.5505;2.6663,-.2832,-.1142;-.7319,.9673,2.8423;2.0038,-1.1162,-2.0521;1.3025,1.9387,-2.5874;.3339,2.0622,-2.5197;1.4432,1.37,.075;1.5813,1.7269,-.8365;1.4056,1.005,-2.8582;.7077,.7495,-.0646;-1.6438,1.2118,2.5871;-1.9597,.4208,2.1241;2.7508,-1.2258,-.3316;2.0122,-1.623,.1663;1.3987,-.9066,-2.793;.5297,-1.0741,-2.4055;-1.4438,1.9637,-1.8494;-1.5072,1.0451,-1.5561;-1.4014,2.4662,-1.0065;1.0421,.338,2.7615;.862,-.5005,2.2946;1.4602,.8885,2.083;-.9131,3.0896,.6469;-1.3,2.5234,1.3492;.0087,2.7906,.6032; Optimization acidity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-BF3/acidity/gas/CONF4/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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 10 11 12 12 14 16 16 18 20 22 22 24 25 25 28 28 2 3 4 5 15 6 19 26 18 16 25 18 20 11 13 14 22 13 15 20 17 29 19 21 23 24 28 26 27 29 30 1.4166 1.3954 1.4441 1.4659 1.8826 0.9614 1.9118 1.8841 0.9711 0.978 1.884 1.8789 0.9793 0.9788 1.7856 0.9776 1.9024 0.9886 0.9724 1.9128 0.9695 1.836 0.9753 0.9661 0.9663 0.9822 1.8332 0.9764 0.9686 0.9816 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 19 11 11 13 10 13 10 8 8 17 7 7 9 5 9 9 14 11 11 23 8 8 26 24 24 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 11 12 13 16 16 16 18 18 18 19 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 19 26 19 26 26 13 14 14 22 15 12 17 29 29 9 19 19 18 14 21 21 23 24 24 26 27 27 29 30 30 109.9358 107.687 111.4929 109.5013 111.7451 106.3208 120.1606 109.6316 115.4365 115.7454 113.1286 112.4711 89.2704 95.8364 104.129 98.1561 160.4832 101.7503 157.6877 102.9752 100.3657 108.7744 96.5302 102.423 100.9591 163.3882 103.7317 102.4298 100.9654 102.5584 103.6232 103.225 97.6795 104.2805 103.4607 110.1329 96.1817 103.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 16 18 10 4 22 5 16 16 18 10 4 22 5 16 8 9 14 15 24 26 29 8 9 14 15 24 26 29 25 20 20 12 28 25 28 25 20 20 12 28 25 28 1 1 4 7 1 7 4 1 1 4 7 1 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.3798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6696 162.0343 173.9559 168.2421 175.1111 169.7468 170.6913 168.8909 187.0822 173.4231 168.5027 168.7535 190.3132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 3 5 2 2 2 3 3 3 4 4 4 1 1 6 26 1 1 6 6 19 19 11 11 13 13 17 17 29 29 8 8 17 17 7 7 19 19 13 14 11 14 10 10 15 7 9 11 11 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 10 10 10 10 16 16 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 12 18 18 22 22 22 22 4 4 4 5 5 5 5 5 5 5 5 5 12 19 19 19 25 25 25 25 25 25 20 20 20 20 25 25 25 25 28 28 28 28 20 20 20 20 11 11 13 13 22 22 13 19 19 28 28 28 28 15 15 15 6 19 26 6 19 26 6 19 26 13 18 18 18 8 27 8 27 8 27 9 21 9 21 26 27 26 27 24 30 24 30 14 21 14 21 22 22 12 12 23 24 10 5 5 29 30 29 30 91.54 -148.9485 -28.0696 77.5596 -153.2826 -50.9428 -45.9159 83.2419 -174.4183 -165.3411 -36.1833 66.1565 160.5273 63.3062 -169.2705 -55.052 24.7381 -80.2549 -102.8301 152.1769 141.8509 36.8579 -125.0058 -21.0537 -29.5876 74.3645 0.5685 105.0108 -108.7979 -4.3556 112.8064 14.7862 7.1266 -90.8936 11.7525 -89.8574 114.6247 13.0149 -24.853 75.097 48.4463 -56.7742 -42.8693 64.2976 0.7227 21.9334 -77.3474 -130.7635 -26.3676 -27.1483 77.2476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00079 0.00116 0.00160 0.00240 0.00288 0.00299 0.00393 0.00530 0.00567 0.00579 0.00657 0.00744 0.00792 0.00832 0.00948 0.00982 0.01030 0.01086 0.01114 0.01207 0.01259 0.01351 0.01435 0.01506 0.01675 0.01689 0.01815 0.01930 0.02043 0.02056 0.02105 0.02157 0.02309 0.02449 0.02514 0.02682 0.02887 0.03039 0.03086 0.03300 0.03654 0.03918 0.04988 0.05476 0.05809 0.06398 0.06783 0.07207 0.07345 0.07545 0.08089 0.08502 0.09206 0.09776 0.11324 0.12004 0.13603 0.14264 0.15173 0.17554 0.21501 0.24396 0.26681 0.29259 0.37466 0.41135 0.44413 0.46009 0.46824 0.47449 0.47603 0.48092 0.48723 0.49028 0.49452 0.49742 0.50488 0.50790 0.51076 0.52063 0.52372 0.52782 0.54061 Angle between quadratic step and forces= 79.13 degrees. 1 2 3 0.00167372 0.00000976 0.00000000 0.00000706 0.00000367 0.00000367 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.67702 2.63695 2.72901 2.77012 3.55768 1.81675 3.61271 3.56050 1.83511 1.84809 3.56031 3.55065 1.85060 1.84967 3.37427 1.84735 3.59498 1.86821 1.83759 3.61471 1.83203 3.46955 1.84300 1.82562 1.82612 1.85605 3.46432 1.84516 1.83039 1.85495 1.83302 1.91874 1.87949 1.94592 1.91116 1.95032 1.85565 2.09720 1.91343 2.01475 2.02014 1.97447 1.96299 1.55806 1.67266 1.81739 1.71315 2.80096 1.77588 2.75217 1.79726 1.75171 1.89847 1.68477 1.78762 1.76207 2.85166 1.81046 1.78774 1.76218 1.78998 1.80857 1.80162 1.70483 1.82004 1.80573 1.92218 1.67869 1.80194 2.86897 2.89148 2.82803 3.03610 2.93638 3.05626 2.96264 2.97912 2.94770 3.26520 3.02680 2.94093 2.94530 3.32159 1.59767 -2.59964 -0.48991 1.35367 -2.67529 -0.88912 -0.80138 1.45284 -3.04417 -2.88575 -0.63152 1.15465 2.80173 1.10490 -2.95433 -0.96084 0.43176 -1.40071 -1.79472 2.65599 2.47577 0.64329 -2.18176 -0.36746 -0.51640 1.29791 0.00992 1.83278 -1.89888 -0.07602 1.96884 0.25807 0.12438 -1.58639 0.20512 -1.56831 2.00058 0.22715 -0.43377 1.31069 0.84555 -0.99090 -0.74821 1.12221 0.01261 0.38281 -1.34997 -2.28225 -0.46020 -0.47383 1.34823 -0.00002 0.00002 -0.00006 0.00007 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00000 -0.00004 -0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00000 0.00006 -0.00002 0.00002 -0.00002 -0.00003 -0.00000 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00013 -0.00027 0.00036 0.00290 -0.00002 -0.00064 0.00030 0.00000 -0.00006 -0.00001 -0.00102 0.00000 -0.00000 -0.00212 0.00014 -0.00073 0.00030 -0.00016 -0.00239 0.00005 0.00095 0.00001 -0.00001 0.00005 -0.00019 0.00161 -0.00009 0.00001 -0.00010 -0.00003 0.00012 -0.00005 0.00014 0.00020 -0.00039 -0.00001 -0.00165 0.00018 -0.00244 0.00152 -0.00393 0.00231 0.00261 0.00085 -0.00021 0.00078 -0.00131 -0.00003 -0.00027 0.00003 -0.00054 -0.00084 0.00188 -0.00009 -0.00174 0.00028 -0.00118 0.00013 -0.00067 0.00115 0.00165 0.00008 0.00007 0.00081 -0.00002 0.00026 -0.00148 0.00028 -0.00074 -0.00071 0.00043 -0.00057 -0.00062 -0.00147 -0.00060 0.00033 -0.00020 -0.00135 -0.00027 -0.00041 -0.00188 0.00048 -0.00087 -0.00064 -0.00100 0.00667 -0.00072 0.00202 0.00670 -0.00069 0.00205 0.00668 -0.00071 0.00203 0.00179 0.02085 0.01527 0.01832 0.00032 -0.00032 -0.00375 -0.00439 -0.00116 -0.00179 -0.00112 -0.00128 0.00003 -0.00013 -0.00294 -0.00289 -0.00198 -0.00193 0.00001 0.00167 0.00043 0.00209 -0.00018 0.00067 -0.00017 0.00069 0.00432 0.00533 0.00183 0.00178 -0.00481 -0.00385 -0.00259 -0.01800 -0.01951 0.00012 -0.00017 0.00150 0.00121 -0.00021 0.00013 -0.00027 0.00036 0.00290 -0.00002 -0.00064 0.00030 0.00000 -0.00006 -0.00001 -0.00102 0.00000 -0.00000 -0.00212 0.00014 -0.00073 0.00030 -0.00016 -0.00239 0.00005 0.00095 0.00001 -0.00001 0.00005 -0.00019 0.00161 -0.00009 0.00001 -0.00010 -0.00003 0.00012 -0.00005 0.00014 0.00020 -0.00039 -0.00001 -0.00164 0.00017 -0.00244 0.00153 -0.00394 0.00231 0.00261 0.00085 -0.00021 0.00078 -0.00131 -0.00003 -0.00027 0.00003 -0.00054 -0.00084 0.00188 -0.00009 -0.00174 0.00026 -0.00118 0.00014 -0.00067 0.00115 0.00165 0.00008 0.00008 0.00081 -0.00002 0.00026 -0.00148 0.00028 -0.00074 -0.00071 0.00042 -0.00057 -0.00062 -0.00147 -0.00060 0.00032 -0.00020 -0.00135 -0.00027 -0.00041 -0.00188 0.00048 -0.00086 -0.00064 -0.00100 0.00667 -0.00071 0.00202 0.00670 -0.00068 0.00205 0.00668 -0.00070 0.00203 0.00178 0.02085 0.01528 0.01832 0.00032 -0.00031 -0.00376 -0.00439 -0.00116 -0.00179 -0.00113 -0.00128 0.00002 -0.00013 -0.00294 -0.00289 -0.00198 -0.00193 0.00001 0.00167 0.00043 0.00209 -0.00019 0.00067 -0.00018 0.00068 0.00432 0.00533 0.00183 0.00178 -0.00482 -0.00385 -0.00259 -0.01800 -0.01950 0.00012 -0.00017 0.00150 0.00121 2.67681 2.63708 2.72874 2.77048 3.56058 1.81673 3.61207 3.56080 1.83512 1.84803 3.56030 3.54964 1.85060 1.84967 3.37215 1.84750 3.59425 1.86851 1.83743 3.61232 1.83209 3.47050 1.84301 1.82561 1.82617 1.85586 3.46593 1.84506 1.83040 1.85485 1.83298 1.91886 1.87944 1.94606 1.91136 1.94993 1.85564 2.09555 1.91360 2.01230 2.02167 1.97053 1.96530 1.56068 1.67351 1.81718 1.71393 2.79965 1.77585 2.75190 1.79729 1.75117 1.89764 1.68665 1.78753 1.76033 2.85192 1.80928 1.78787 1.76151 1.79113 1.81021 1.80169 1.70490 1.82085 1.80571 1.92244 1.67721 1.80222 2.86823 2.89077 2.82845 3.03553 2.93576 3.05479 2.96204 2.97945 2.94750 3.26385 3.02654 2.94052 2.94342 3.32207 1.59681 -2.60028 -0.49090 1.36034 -2.67600 -0.88710 -0.79468 1.45216 -3.04213 -2.87907 -0.63222 1.15668 2.80351 1.12575 -2.93905 -0.94252 0.43208 -1.40103 -1.79848 2.65160 2.47461 0.64150 -2.18289 -0.36874 -0.51638 1.29777 0.00698 1.82990 -1.90086 -0.07795 1.96886 0.25974 0.12482 -1.58430 0.20493 -1.56763 2.00040 0.22784 -0.42945 1.31602 0.84738 -0.98911 -0.75303 1.11835 0.01002 0.36481 -1.36947 -2.28213 -0.46037 -0.47233 1.34943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000022 0.006628 0.001674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106106e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1086.5987676427 30 30 30 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) -0.0354085177 0.000000 1.416617 0.000000 1.395412 2.302607 0.000000 1.444131 2.309849 2.319078 0.000000 1.465882 2.382705 2.368885 2.328970 0.000000 2.004998 2.714690 2.486717 3.160015 0.961382 0.000000 3.799307 4.871254 4.611690 3.269022 3.055113 3.782198 0.000000 3.630076 3.041450 4.985584 3.723094 3.512895 4.063972 4.674608 0.000000 3.757812 5.083714 3.963309 3.025000 3.643289 4.294854 2.210976 5.981619 0.000000 5.106809 5.901091 5.764014 3.717757 5.401797 6.322168 3.593530 5.879075 3.179731 0.000000 4.833579 5.459406 5.495722 3.392282 5.364609 6.294568 4.089931 5.575416 3.620709 0.978803 0.000000 3.803772 4.419424 4.942935 2.847700 3.580088 4.508125 2.065088 3.542723 3.319653 2.726143 2.905611 0.000000 4.325736 5.031165 5.310950 3.141469 4.278646 5.218614 2.395681 4.411496 3.120816 1.785586 2.121750 0.988615 0.000000 4.727671 5.699662 5.202512 3.407791 5.019195 5.885047 3.283038 6.088150 2.346745 0.977577 1.543003 2.956088 2.153893 0.000000 2.891683 3.541753 4.025455 1.882644 2.904905 3.863934 2.214725 3.251098 3.018418 2.851763 2.809006 0.972409 1.521344 2.890780 0.000000 3.731587 2.874327 5.012522 3.760104 3.977847 4.532729 5.301773 0.977968 6.344035 5.998713 5.542012 3.983130 4.731589 6.244445 3.574177 0.000000 2.957439 1.943895 4.153765 3.172373 3.431400 3.939117 5.187078 1.523828 5.959246 5.928249 5.433184 4.084098 4.796897 6.040706 3.466053 0.969471 0.000000 3.685206 4.913758 4.246334 3.387886 2.859960 3.426037 0.971100 5.197358 1.878926 4.147380 4.630435 2.934870 3.215811 3.629080 2.854413 5.811504 5.561602 0.000000 2.865483 4.081324 3.463545 2.879275 1.911766 2.454174 1.517131 4.626107 2.275579 4.557677 4.859264 3.047986 3.523262 4.052434 2.717347 5.221411 4.877187 0.975276 0.000000 3.923197 5.184173 3.988624 2.998368 4.155860 4.835975 3.028489 6.309298 0.979295 2.854381 3.165855 3.662077 3.285887 1.912820 3.265651 6.533766 6.100729 2.826472 3.105985 0.000000 3.121747 4.340049 3.139318 2.213209 3.614656 4.297288 3.231236 5.770462 1.516441 3.115676 3.144536 3.600209 3.378425 2.301130 2.972739 5.905585 5.380473 3.042648 3.018837 0.966076 0.000000 4.268622 4.447665 4.958929 2.964635 5.185235 6.065627 4.995208 4.848814 4.627385 2.843809 1.902382 3.520054 3.198965 3.171107 3.047714 4.504200 4.293605 5.483779 5.373239 4.148369 3.665043 0.000000 3.361721 3.597916 4.000595 2.109972 4.386706 5.226389 4.611017 4.466884 4.152605 3.123475 2.313508 3.386926 3.243715 3.190825 2.686577 4.148862 3.760135 4.978709 4.740473 3.712567 3.059671 0.966341 0.000000 4.369239 4.353775 5.280434 3.165615 5.154613 6.049973 4.990117 4.184269 5.051926 3.176196 2.337504 3.234705 3.077667 3.666456 2.877930 3.814007 3.781022 5.597110 5.454365 4.733698 4.268526 0.982180 1.527339 0.000000 3.665191 3.736415 4.983048 3.787806 2.846629 3.384714 3.360560 1.884033 5.119587 5.589337 5.600486 2.905676 3.894275 5.670792 2.875395 2.829818 3.069881 3.864242 3.394369 5.703390 5.380936 5.484753 5.063662 4.969685 0.000000 2.845733 3.107607 4.097027 3.183730 1.884137 2.420518 3.017489 2.234865 4.536190 5.475197 5.479411 2.960247 3.909305 5.395710 2.674345 3.048962 2.973201 3.315263 2.667038 5.131969 4.746665 5.344284 4.778085 4.982117 0.976415 0.000000 3.854120 4.121720 5.173362 3.620857 3.132499 3.839615 2.766796 2.321217 4.627489 4.789665 4.881758 2.064994 3.039952 4.942909 2.279914 3.161261 3.452055 3.459246 3.207227 5.196362 4.986473 5.005324 4.698266 4.497047 0.968601 1.527048 0.000000 4.755304 4.506319 5.969192 3.850122 5.158630 6.026179 4.976574 3.058829 5.786268 4.085798 3.554928 2.972556 3.206126 4.691170 2.934100 2.797219 3.224866 5.744925 5.567472 5.757308 5.360509 2.789343 3.063653 1.833239 3.983127 4.330589 3.541157 0.000000 4.323531 3.849606 5.587643 3.690523 4.720423 5.510381 5.074488 2.230132 5.977557 4.755215 4.225033 3.237223 3.703267 5.227664 3.029311 1.836007 2.335921 5.769901 5.437243 6.017185 5.512573 3.250364 3.266399 2.358617 3.500897 3.835624 3.291005 0.981598 0.000000 4.535390 4.534245 5.788105 3.582580 4.716906 5.619133 4.126203 2.980972 5.127770 3.546771 3.223155 2.086872 2.382725 4.137732 2.258460 3.026405 3.435623 4.952264 4.866733 5.209204 4.925432 2.967887 3.163402 2.164396 3.426577 3.797374 2.813356 0.969990 1.529926 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1659,-1.3269,-.8346;-2.2377,-.5246,-1.2976;-1.0068,-2.4351,-1.6676;.0322,-.5214,-.8699;-1.3558,-1.7218,.5642;-1.9961,-2.4371,.6138;1.1607,-1.0354,2.1548;-2.4906,1.5881,.8756;2.2759,-2.0073,.5115;3.3017,.9715,.0806;2.8526,1.3558,-.6996;.9368,.8868,1.434;1.8753,1.0204,1.1536;3.3084,.0103,-.0974;.5524,.467,.6456;-2.6055,2.0126,.0021;-2.579,1.2613,-.6101;1.1113,-1.9904,1.9858;.2479,-2.0804,1.5411;2.6993,-1.7862,-.3435;1.9384,-1.6447,-.9217;1.4705,1.854,-1.9082;.9287,1.0548,-1.9487;.9175,2.4741,-1.3844;-1.821,.5104,2.2683;-1.7451,-.3222,1.7641;-.9013,.7966,2.3708;-.0931,3.2407,-.0609;-1.0238,2.9359,-.127;.2644,2.707,.6659; 0.4822760 0.4534467 0.3582894 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= 388 RedAO= T EigKep= 1.64D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49970365060 -1012.49970365 1 1.009391426118e+03 -4.589764963377e+03 1.481310474483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.09% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.76D+01 1.04D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.44D+00 2.20D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.56D-02 1.78D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.27D-04 1.16D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 4.56D-07 5.86D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.83D-10 1.35D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.03D-13 4.73D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.76D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.774 -0.583 97.413 -1.406 -0.877 90.701 115.091 1.170 114.985 0.758 0.685 111.298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9168.600S Tue Aug 1 19:02:14 2023 -24.55008 -24.53361 -24.52884 -19.02878 -19.02605 -19.01822 -19.01647 -19.01294 -19.00764 -19.00734 -19.00514 -19.00398 -6.75171 -1.09333 -1.05312 -1.04383 -0.92418 -0.91614 -0.91116 -0.90516 -0.90327 -0.89984 -0.89512 -0.88886 -0.88292 -0.47675 -0.43907 -0.43437 -0.42496 -0.42206 -0.41782 -0.41670 -0.41195 -0.40968 -0.40871 -0.39310 -0.39225 -0.33952 -0.32486 -0.31878 -0.31433 -0.30282 -0.30052 -0.29648 -0.29347 -0.29258 -0.28603 -0.27865 -0.27342 -0.27073 -0.25998 -0.25309 -0.22683 -0.22354 -0.21679 -0.21272 -0.20977 -0.20685 -0.20377 -0.19818 -0.19538 0.08386 0.11273 0.12468 0.12691 0.16158 0.17007 0.17585 0.18795 0.18889 0.20926 0.22356 0.22509 0.22760 0.23339 0.23429 0.23993 0.24607 0.25643 0.26124 0.26884 0.27475 0.28288 0.29170 0.29279 0.29977 0.30191 0.30499 0.30760 0.31007 0.31334 0.32237 0.32815 0.33043 0.33327 0.33958 0.34353 0.34627 0.34800 0.35372 0.35744 0.36085 0.36544 0.36754 0.37480 0.37665 0.38127 0.38646 0.38850 0.39719 0.40184 0.41030 0.42482 0.42855 0.44149 0.44434 0.46261 0.47419 0.48302 0.49411 0.50515 0.52551 0.53110 0.54532 0.55066 0.56125 0.57101 0.57730 0.59346 0.60584 0.61146 0.61882 0.62416 0.63860 0.64523 0.65694 0.66114 0.66417 0.67608 0.67982 0.68587 0.69347 0.70085 0.70753 0.71952 0.72204 0.73065 0.74786 0.75424 0.76045 0.77870 0.79169 0.79462 0.84778 0.87631 1.02762 1.04866 1.06447 1.07625 1.08416 1.08670 1.09516 1.09833 1.10657 1.11281 1.11982 1.13398 1.13449 1.13887 1.14292 1.15185 1.16187 1.16661 1.17106 1.18225 1.19568 1.20225 1.21040 1.21583 1.23029 1.24555 1.25887 1.28916 1.31622 1.34428 1.35245 1.36597 1.37927 1.38381 1.39946 1.40616 1.42666 1.43799 1.44170 1.44603 1.45546 1.46139 1.47120 1.48413 1.49200 1.50437 1.50993 1.51446 1.52185 1.52648 1.53265 1.54508 1.55889 1.56491 1.57955 1.58772 1.59075 1.59369 1.61232 1.62248 1.63759 1.65517 1.67204 1.67557 1.68929 1.69577 1.72755 1.73039 1.73775 1.75665 1.77292 1.78852 1.79956 1.81026 1.83812 1.84765 1.85993 1.87775 1.88427 1.88985 1.90644 1.91775 1.94993 1.97267 2.10224 2.12811 2.16274 2.20000 2.20824 2.22866 2.27815 2.28505 2.29906 2.31404 2.32133 2.32271 2.35478 2.37912 2.39332 2.42023 2.43517 2.43938 2.46195 2.48137 2.50354 2.50898 2.52486 2.69307 2.70444 2.71061 2.73849 2.74578 2.77320 2.78656 2.81055 2.82622 2.83428 2.84655 2.86970 2.87600 2.90614 2.91455 2.96011 2.97740 3.15631 3.19252 3.20487 3.21771 3.21857 3.22324 3.22495 3.23145 3.24022 3.24804 3.25218 3.25764 3.26291 3.27645 3.27976 3.28868 3.30321 3.32907 3.33019 3.43474 3.44777 3.45643 3.46777 3.47206 3.47572 3.49397 3.53114 3.60930 3.79105 3.80093 3.80702 3.83686 3.84067 3.84564 3.86010 3.89610 3.90710 3.91453 3.92085 3.94052 3.95022 3.96626 3.97886 3.99453 4.01075 4.02487 4.02666 4.03238 4.03886 4.04034 4.05529 4.07684 4.07929 4.12979 4.20136 4.32780 4.35708 4.46328 4.76225 4.77987 5.13001 5.14162 5.14515 5.14951 5.15862 5.17505 5.17989 5.20253 5.25623 5.41881 5.47007 5.48418 5.50380 5.51733 5.55420 5.56681 5.58536 5.62565 5.67674 5.75962 5.76490 5.76909 5.77750 5.78428 5.79863 5.81002 5.85361 6.44750 6.46028 6.47738 6.52413 6.56208 6.61402 6.64019 6.73841 6.79184 14.66449 50.01202 50.01920 50.02007 50.02601 50.03374 50.03622 50.04323 50.05557 50.08085 66.94219 66.96030 66.96870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.963634 -0.421786 -0.368645 -0.495996 -0.860840 0.271020 0.299614 0.356943 0.362285 -0.719430 0.355813 -0.850131 0.471033 0.357736 0.314203 -0.669673 0.291558 -0.645143 0.351636 -0.623636 0.258556 -0.659376 0.275369 0.385691 -0.650298 0.343042 0.321472 -0.705672 0.394930 0.296093 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.963634 -0.421786 -0.368645 -0.495996 -0.589820 -0.005881 -0.064895 -0.021172 0.006107 -0.002796 0.001684 0.014216 -0.014650 -1.00000 -7.74272656e-01 -9.59001927e-01 4.59228002e-01 9.87740504e+01 -5.82919753e-01 9.74127237e+01 -1.40562719e+00 -8.76753089e-01 9.07011374e+01 -6.3814 -3.4342 -1.2136 -0.0003 0.0005 0.0012 39.4427 57.4997 61.2339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4056 57.4985 61.2240 62.8823 71.7818 73.2403 80.2144 87.0010 99.9706 109.7878 113.2669 132.1755 139.0943 155.0194 163.4474 184.8863 186.3736 189.4837 211.8109 214.3465 228.0467 230.0630 261.0878 280.4910 282.5321 353.3798 365.1671 378.2790 436.1888 439.7013 458.2425 467.2521 471.5553 494.5393 503.5287 510.1228 526.6336 533.3281 548.2101 561.7180 576.3743 593.8195 628.2322 666.2414 691.1315 714.3418 735.9421 750.4473 790.4308 795.5330 839.1576 849.6674 880.7400 920.4615 953.8245 1028.3496 1057.3476 1066.3037 1168.2750 1680.0051 1698.2734 1706.1504 1708.1936 1716.7311 1727.4444 1732.4065 1744.1298 3359.4449 3458.2632 3513.1489 3530.1749 3557.2424 3563.4899 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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) 0 1-A -1012.4997037 1.303E-9 3.508E-5 0.2326922 0.257278 -1012.2424256 -1012.2414815 -1012.3199067 2.818407,1.0550541,-3.8734612,3.0017389,6.453149,-2.7881305 C01 [X(B1F3H17O9)] 0.3049878 -1.0657939 0.7079117 1.904429 0.0445585 -0.0128153 0.0920555 1.8926222 -0.0026141 0.0048836 0.0249458 1.7812272 -0.8897222 0.1221519 0.289554 0.11775 -0.6386466 -0.1623429 0.2610126 -0.1459681 -0.6955942 -0.5630267 -0.1724161 -0.1114026 -0.1906898 -0.9257509 -0.2517389 -0.1232955 -0.2977327 -0.6667159 -0.5890561 -0.1281757 0.0703654 -0.1572988 -0.981056 0.3043491 0.1045086 0.3191523 -0.7659267 -1.0877565 0.0460747 -0.1665533 0.0419664 -0.6788278 -0.0606637 -0.1770965 -0.0613895 -0.864997 0.2696524 -0.0554246 0.0092425 -0.0282048 0.2164965 0.0427648 -0.0008867 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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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8481,-1.655,.3348;-1.9291,-1.27,1.1655;-1.2011,-2.7772,-.4157;-.562,-.5521,-.5524;.3724,-1.8845,1.1136;.3209,-2.7393,1.5505;2.6663,-.2832,-.1142;-.7319,.9673,2.8423;2.0038,-1.1162,-2.0521;1.3025,1.9387,-2.5874;.3339,2.0622,-2.5197;1.4432,1.37,.075;1.5813,1.7269,-.8365;1.4056,1.005,-2.8582;.7077,.7495,-.0646;-1.6438,1.2118,2.5871;-1.9597,.4208,2.1241;2.7508,-1.2258,-.3316;2.0122,-1.623,.1663;1.3987,-.9066,-2.793;.5297,-1.0741,-2.4055;-1.4438,1.9637,-1.8494;-1.5072,1.0451,-1.5561;-1.4014,2.4662,-1.0065;1.0421,.338,2.7615;.862,-.5005,2.2946;1.4602,.8885,2.083;-.9131,3.0896,.6469;-1.3,2.5234,1.3492;.0087,2.7906,.6032; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1086.5987676427 30 30 30 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) -0.0354085177 0.000000 1.416617 0.000000 1.395412 2.302607 0.000000 1.444131 2.309849 2.319078 0.000000 1.465882 2.382705 2.368885 2.328970 0.000000 2.004998 2.714690 2.486717 3.160015 0.961382 0.000000 3.799307 4.871254 4.611690 3.269022 3.055113 3.782198 0.000000 3.630076 3.041450 4.985584 3.723094 3.512895 4.063972 4.674608 0.000000 3.757812 5.083714 3.963309 3.025000 3.643289 4.294854 2.210976 5.981619 0.000000 5.106809 5.901091 5.764014 3.717757 5.401797 6.322168 3.593530 5.879075 3.179731 0.000000 4.833579 5.459406 5.495722 3.392282 5.364609 6.294568 4.089931 5.575416 3.620709 0.978803 0.000000 3.803772 4.419424 4.942935 2.847700 3.580088 4.508125 2.065088 3.542723 3.319653 2.726143 2.905611 0.000000 4.325736 5.031165 5.310950 3.141469 4.278646 5.218614 2.395681 4.411496 3.120816 1.785586 2.121750 0.988615 0.000000 4.727671 5.699662 5.202512 3.407791 5.019195 5.885047 3.283038 6.088150 2.346745 0.977577 1.543003 2.956088 2.153893 0.000000 2.891683 3.541753 4.025455 1.882644 2.904905 3.863934 2.214725 3.251098 3.018418 2.851763 2.809006 0.972409 1.521344 2.890780 0.000000 3.731587 2.874327 5.012522 3.760104 3.977847 4.532729 5.301773 0.977968 6.344035 5.998713 5.542012 3.983130 4.731589 6.244445 3.574177 0.000000 2.957439 1.943895 4.153765 3.172373 3.431400 3.939117 5.187078 1.523828 5.959246 5.928249 5.433184 4.084098 4.796897 6.040706 3.466053 0.969471 0.000000 3.685206 4.913758 4.246334 3.387886 2.859960 3.426037 0.971100 5.197358 1.878926 4.147380 4.630435 2.934870 3.215811 3.629080 2.854413 5.811504 5.561602 0.000000 2.865483 4.081324 3.463545 2.879275 1.911766 2.454174 1.517131 4.626107 2.275579 4.557677 4.859264 3.047986 3.523262 4.052434 2.717347 5.221411 4.877187 0.975276 0.000000 3.923197 5.184173 3.988624 2.998368 4.155860 4.835975 3.028489 6.309298 0.979295 2.854381 3.165855 3.662077 3.285887 1.912820 3.265651 6.533766 6.100729 2.826472 3.105985 0.000000 3.121747 4.340049 3.139318 2.213209 3.614656 4.297288 3.231236 5.770462 1.516441 3.115676 3.144536 3.600209 3.378425 2.301130 2.972739 5.905585 5.380473 3.042648 3.018837 0.966076 0.000000 4.268622 4.447665 4.958929 2.964635 5.185235 6.065627 4.995208 4.848814 4.627385 2.843809 1.902382 3.520054 3.198965 3.171107 3.047714 4.504200 4.293605 5.483779 5.373239 4.148369 3.665043 0.000000 3.361721 3.597916 4.000595 2.109972 4.386706 5.226389 4.611017 4.466884 4.152605 3.123475 2.313508 3.386926 3.243715 3.190825 2.686577 4.148862 3.760135 4.978709 4.740473 3.712567 3.059671 0.966341 0.000000 4.369239 4.353775 5.280434 3.165615 5.154613 6.049973 4.990117 4.184269 5.051926 3.176196 2.337504 3.234705 3.077667 3.666456 2.877930 3.814007 3.781022 5.597110 5.454365 4.733698 4.268526 0.982180 1.527339 0.000000 3.665191 3.736415 4.983048 3.787806 2.846629 3.384714 3.360560 1.884033 5.119587 5.589337 5.600486 2.905676 3.894275 5.670792 2.875395 2.829818 3.069881 3.864242 3.394369 5.703390 5.380936 5.484753 5.063662 4.969685 0.000000 2.845733 3.107607 4.097027 3.183730 1.884137 2.420518 3.017489 2.234865 4.536190 5.475197 5.479411 2.960247 3.909305 5.395710 2.674345 3.048962 2.973201 3.315263 2.667038 5.131969 4.746665 5.344284 4.778085 4.982117 0.976415 0.000000 3.854120 4.121720 5.173362 3.620857 3.132499 3.839615 2.766796 2.321217 4.627489 4.789665 4.881758 2.064994 3.039952 4.942909 2.279914 3.161261 3.452055 3.459246 3.207227 5.196362 4.986473 5.005324 4.698266 4.497047 0.968601 1.527048 0.000000 4.755304 4.506319 5.969192 3.850122 5.158630 6.026179 4.976574 3.058829 5.786268 4.085798 3.554928 2.972556 3.206126 4.691170 2.934100 2.797219 3.224866 5.744925 5.567472 5.757308 5.360509 2.789343 3.063653 1.833239 3.983127 4.330589 3.541157 0.000000 4.323531 3.849606 5.587643 3.690523 4.720423 5.510381 5.074488 2.230132 5.977557 4.755215 4.225033 3.237223 3.703267 5.227664 3.029311 1.836007 2.335921 5.769901 5.437243 6.017185 5.512573 3.250364 3.266399 2.358617 3.500897 3.835624 3.291005 0.981598 0.000000 4.535390 4.534245 5.788105 3.582580 4.716906 5.619133 4.126203 2.980972 5.127770 3.546771 3.223155 2.086872 2.382725 4.137732 2.258460 3.026405 3.435623 4.952264 4.866733 5.209204 4.925432 2.967887 3.163402 2.164396 3.426577 3.797374 2.813356 0.969990 1.529926 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1659,-1.3269,-.8346;-2.2377,-.5246,-1.2976;-1.0068,-2.4351,-1.6676;.0322,-.5214,-.8699;-1.3558,-1.7218,.5642;-1.9961,-2.4371,.6138;1.1607,-1.0354,2.1548;-2.4906,1.5881,.8756;2.2759,-2.0073,.5115;3.3017,.9715,.0806;2.8526,1.3558,-.6996;.9368,.8868,1.434;1.8753,1.0204,1.1536;3.3084,.0103,-.0974;.5524,.467,.6456;-2.6055,2.0126,.0021;-2.579,1.2613,-.6101;1.1113,-1.9904,1.9858;.2479,-2.0804,1.5411;2.6993,-1.7862,-.3435;1.9384,-1.6447,-.9217;1.4705,1.854,-1.9082;.9287,1.0548,-1.9487;.9175,2.4741,-1.3844;-1.821,.5104,2.2683;-1.7451,-.3222,1.7641;-.9013,.7966,2.3708;-.0931,3.2407,-.0609;-1.0238,2.9359,-.127;.2644,2.707,.6659; 0.4822760 0.4534467 0.3582894 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= 388 RedAO= T EigKep= 1.64D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49970365058 -1012.49970365 1 1.009391424232e+03 -4.589764963357e+03 1.481310476350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT87.600S Tue Aug 1 19:02:25 2023 -24.55008 -24.53361 -24.52884 -19.02878 -19.02605 -19.01822 -19.01647 -19.01294 -19.00764 -19.00734 -19.00514 -19.00398 -6.75171 -1.09333 -1.05312 -1.04383 -0.92418 -0.91614 -0.91116 -0.90516 -0.90327 -0.89984 -0.89512 -0.88886 -0.88292 -0.47675 -0.43907 -0.43437 -0.42496 -0.42206 -0.41782 -0.41670 -0.41195 -0.40968 -0.40871 -0.39310 -0.39225 -0.33952 -0.32486 -0.31878 -0.31433 -0.30282 -0.30052 -0.29648 -0.29347 -0.29258 -0.28603 -0.27865 -0.27342 -0.27073 -0.25998 -0.25309 -0.22683 -0.22354 -0.21679 -0.21272 -0.20977 -0.20685 -0.20377 -0.19818 -0.19538 0.08386 0.11273 0.12468 0.12691 0.16158 0.17007 0.17585 0.18795 0.18889 0.20926 0.22356 0.22509 0.22760 0.23339 0.23429 0.23993 0.24607 0.25643 0.26124 0.26884 0.27475 0.28288 0.29170 0.29279 0.29977 0.30191 0.30499 0.30760 0.31007 0.31334 0.32237 0.32815 0.33043 0.33327 0.33958 0.34353 0.34627 0.34800 0.35372 0.35744 0.36085 0.36544 0.36754 0.37480 0.37665 0.38127 0.38646 0.38850 0.39719 0.40184 0.41030 0.42482 0.42855 0.44149 0.44434 0.46261 0.47419 0.48302 0.49411 0.50515 0.52551 0.53110 0.54532 0.55066 0.56125 0.57101 0.57730 0.59346 0.60584 0.61146 0.61882 0.62416 0.63860 0.64523 0.65694 0.66114 0.66417 0.67608 0.67982 0.68587 0.69347 0.70085 0.70753 0.71952 0.72204 0.73065 0.74786 0.75424 0.76045 0.77870 0.79169 0.79462 0.84778 0.87631 1.02762 1.04866 1.06447 1.07625 1.08416 1.08670 1.09516 1.09833 1.10657 1.11281 1.11982 1.13398 1.13449 1.13887 1.14292 1.15185 1.16187 1.16661 1.17106 1.18225 1.19568 1.20225 1.21040 1.21583 1.23029 1.24555 1.25887 1.28916 1.31622 1.34428 1.35245 1.36597 1.37927 1.38381 1.39946 1.40616 1.42666 1.43799 1.44170 1.44603 1.45546 1.46139 1.47120 1.48413 1.49200 1.50437 1.50993 1.51446 1.52185 1.52648 1.53265 1.54508 1.55889 1.56491 1.57955 1.58772 1.59075 1.59369 1.61232 1.62248 1.63759 1.65517 1.67204 1.67557 1.68929 1.69577 1.72755 1.73039 1.73775 1.75665 1.77292 1.78852 1.79956 1.81026 1.83812 1.84765 1.85993 1.87775 1.88427 1.88985 1.90644 1.91775 1.94993 1.97267 2.10224 2.12811 2.16274 2.20000 2.20824 2.22866 2.27815 2.28505 2.29906 2.31404 2.32133 2.32271 2.35478 2.37912 2.39332 2.42023 2.43517 2.43938 2.46195 2.48137 2.50354 2.50898 2.52486 2.69307 2.70444 2.71061 2.73849 2.74578 2.77320 2.78656 2.81055 2.82622 2.83428 2.84655 2.86970 2.87600 2.90614 2.91455 2.96011 2.97740 3.15631 3.19252 3.20487 3.21771 3.21857 3.22324 3.22495 3.23145 3.24022 3.24804 3.25218 3.25764 3.26291 3.27645 3.27976 3.28868 3.30321 3.32907 3.33019 3.43474 3.44777 3.45643 3.46777 3.47206 3.47572 3.49397 3.53114 3.60930 3.79105 3.80093 3.80702 3.83686 3.84067 3.84564 3.86010 3.89610 3.90710 3.91453 3.92085 3.94052 3.95022 3.96626 3.97886 3.99453 4.01075 4.02487 4.02666 4.03238 4.03886 4.04034 4.05529 4.07684 4.07929 4.12979 4.20136 4.32780 4.35708 4.46328 4.76225 4.77987 5.13001 5.14162 5.14515 5.14951 5.15862 5.17505 5.17989 5.20253 5.25623 5.41881 5.47007 5.48418 5.50380 5.51733 5.55420 5.56681 5.58536 5.62565 5.67674 5.75962 5.76490 5.76909 5.77750 5.78428 5.79863 5.81002 5.85361 6.44750 6.46028 6.47738 6.52413 6.56208 6.61402 6.64019 6.73841 6.79184 14.66449 50.01202 50.01920 50.02007 50.02601 50.03374 50.03622 50.04323 50.05557 50.08085 66.94219 66.96030 66.96870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.963634 -0.421786 -0.368645 -0.495996 -0.860840 0.271020 0.299614 0.356943 0.362285 -0.719429 0.355813 -0.850132 0.471033 0.357736 0.314204 -0.669673 0.291558 -0.645143 0.351636 -0.623636 0.258556 -0.659376 0.275369 0.385691 -0.650298 0.343042 0.321472 -0.705672 0.394930 0.296093 -1.00000 -1.9680 -2.4375 1.1672 3.3432 -118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865 -6.5544 -2.8063 9.3607 7.6106 0.4075 0.3865 -52.7140 -51.6491 -19.8711 -22.2124 -30.6537 0.3760 5.8977 9.0698 14.4721 22.5606 -2140.6443 -1883.4110 -1031.2980 81.9478 25.6376 100.1177 13.9378 54.7076 58.5731 -660.0146 -504.0599 -490.9789 -18.8632 -15.7538 -11.3913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4997037 RMSD=1.943e-09 Dipole=0.3049876,-1.0657937,0.7079119 Quadrupole=2.8184063,1.0550556,-3.8734619,3.0017392,6.4531481,-2.7881321 PG=C01 [X(B1F3H17O9)] 0 -0.8481058295 -1.6550482446 0.3348429403 0 -1.9291058076 -1.2699813866 1.165484919 0 -1.2010545193 -2.7772262578 -0.4157023464 0 -0.5620316813 -0.5521235256 -0.5524182264 0 0.3724090178 -1.8844918432 1.113629586 0 0.3208620659 -2.7393086542 1.5505359008 0 2.6662991309 -0.2831637877 -0.1141864444 0 -0.7318835436 0.9673098781 2.8422685493 0 2.0037782923 -1.1161911182 -2.0521097274 0 1.3024763767 1.9386946271 -2.5874010427 0 0.3338627942 2.0622180387 -2.5196920088 0 1.4432494164 1.369993646 0.0750448361 0 1.5813479338 1.7269240389 -0.8364866129 0 1.4056257243 1.005050061 -2.8581878896 0 0.7076841661 0.7494895044 -0.0645923 0 -1.6437762494 1.2118050286 2.5871309789 0 -1.9597434642 0.4208356651 2.1240914734 0 2.750838979 -1.2258361117 -0.3315750542 0 2.0122364202 -1.6230223734 0.1662925809 0 1.398651411 -0.9066468673 -2.7930083183 0 0.5296905854 -1.0741368599 -2.4055076808 0 -1.4437784912 1.963733003 -1.8493565846 0 -1.5071744841 1.0451388661 -1.5561312876 0 -1.4013612923 2.466226935 -1.0065173247 0 1.0420942579 0.3379803248 2.7614874021 0 0.8619675263 -0.5004622882 2.2946322057 0 1.4602421934 0.8884850439 2.0830444264 0 -0.9130535921 3.089561254 0.6468960031 0 -1.3000431773 2.5234316637 1.3492278356 0 0.0086761688 2.7905872704 0.6032013205 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8481,-1.655,.3348;-1.9291,-1.27,1.1655;-1.2011,-2.7772,-.4157;-.562,-.5521,-.5524;.3724,-1.8845,1.1136;.3209,-2.7393,1.5505;2.6663,-.2832,-.1142;-.7319,.9673,2.8423;2.0038,-1.1162,-2.0521;1.3025,1.9387,-2.5874;.3339,2.0622,-2.5197;1.4432,1.37,.075;1.5813,1.7269,-.8365;1.4056,1.005,-2.8582;.7077,.7495,-.0646;-1.6438,1.2118,2.5871;-1.9597,.4208,2.1241;2.7508,-1.2258,-.3316;2.0122,-1.623,.1663;1.3987,-.9066,-2.793;.5297,-1.0741,-2.4055;-1.4438,1.9637,-1.8494;-1.5072,1.0451,-1.5561;-1.4014,2.4662,-1.0065;1.0421,.338,2.7615;.862,-.5005,2.2946;1.4602,.8885,2.083;-.9131,3.0896,.6469;-1.3,2.5234,1.3492;.0087,2.7906,.6032; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 401 A 388 A 388 604 401 61 61 1086.5987676427 30 30 30 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) -0.0354085177 0.000000 1.416617 0.000000 1.395412 2.302607 0.000000 1.444131 2.309849 2.319078 0.000000 1.465882 2.382705 2.368885 2.328970 0.000000 2.004998 2.714690 2.486717 3.160015 0.961382 0.000000 3.799307 4.871254 4.611690 3.269022 3.055113 3.782198 0.000000 3.630076 3.041450 4.985584 3.723094 3.512895 4.063972 4.674608 0.000000 3.757812 5.083714 3.963309 3.025000 3.643289 4.294854 2.210976 5.981619 0.000000 5.106809 5.901091 5.764014 3.717757 5.401797 6.322168 3.593530 5.879075 3.179731 0.000000 4.833579 5.459406 5.495722 3.392282 5.364609 6.294568 4.089931 5.575416 3.620709 0.978803 0.000000 3.803772 4.419424 4.942935 2.847700 3.580088 4.508125 2.065088 3.542723 3.319653 2.726143 2.905611 0.000000 4.325736 5.031165 5.310950 3.141469 4.278646 5.218614 2.395681 4.411496 3.120816 1.785586 2.121750 0.988615 0.000000 4.727671 5.699662 5.202512 3.407791 5.019195 5.885047 3.283038 6.088150 2.346745 0.977577 1.543003 2.956088 2.153893 0.000000 2.891683 3.541753 4.025455 1.882644 2.904905 3.863934 2.214725 3.251098 3.018418 2.851763 2.809006 0.972409 1.521344 2.890780 0.000000 3.731587 2.874327 5.012522 3.760104 3.977847 4.532729 5.301773 0.977968 6.344035 5.998713 5.542012 3.983130 4.731589 6.244445 3.574177 0.000000 2.957439 1.943895 4.153765 3.172373 3.431400 3.939117 5.187078 1.523828 5.959246 5.928249 5.433184 4.084098 4.796897 6.040706 3.466053 0.969471 0.000000 3.685206 4.913758 4.246334 3.387886 2.859960 3.426037 0.971100 5.197358 1.878926 4.147380 4.630435 2.934870 3.215811 3.629080 2.854413 5.811504 5.561602 0.000000 2.865483 4.081324 3.463545 2.879275 1.911766 2.454174 1.517131 4.626107 2.275579 4.557677 4.859264 3.047986 3.523262 4.052434 2.717347 5.221411 4.877187 0.975276 0.000000 3.923197 5.184173 3.988624 2.998368 4.155860 4.835975 3.028489 6.309298 0.979295 2.854381 3.165855 3.662077 3.285887 1.912820 3.265651 6.533766 6.100729 2.826472 3.105985 0.000000 3.121747 4.340049 3.139318 2.213209 3.614656 4.297288 3.231236 5.770462 1.516441 3.115676 3.144536 3.600209 3.378425 2.301130 2.972739 5.905585 5.380473 3.042648 3.018837 0.966076 0.000000 4.268622 4.447665 4.958929 2.964635 5.185235 6.065627 4.995208 4.848814 4.627385 2.843809 1.902382 3.520054 3.198965 3.171107 3.047714 4.504200 4.293605 5.483779 5.373239 4.148369 3.665043 0.000000 3.361721 3.597916 4.000595 2.109972 4.386706 5.226389 4.611017 4.466884 4.152605 3.123475 2.313508 3.386926 3.243715 3.190825 2.686577 4.148862 3.760135 4.978709 4.740473 3.712567 3.059671 0.966341 0.000000 4.369239 4.353775 5.280434 3.165615 5.154613 6.049973 4.990117 4.184269 5.051926 3.176196 2.337504 3.234705 3.077667 3.666456 2.877930 3.814007 3.781022 5.597110 5.454365 4.733698 4.268526 0.982180 1.527339 0.000000 3.665191 3.736415 4.983048 3.787806 2.846629 3.384714 3.360560 1.884033 5.119587 5.589337 5.600486 2.905676 3.894275 5.670792 2.875395 2.829818 3.069881 3.864242 3.394369 5.703390 5.380936 5.484753 5.063662 4.969685 0.000000 2.845733 3.107607 4.097027 3.183730 1.884137 2.420518 3.017489 2.234865 4.536190 5.475197 5.479411 2.960247 3.909305 5.395710 2.674345 3.048962 2.973201 3.315263 2.667038 5.131969 4.746665 5.344284 4.778085 4.982117 0.976415 0.000000 3.854120 4.121720 5.173362 3.620857 3.132499 3.839615 2.766796 2.321217 4.627489 4.789665 4.881758 2.064994 3.039952 4.942909 2.279914 3.161261 3.452055 3.459246 3.207227 5.196362 4.986473 5.005324 4.698266 4.497047 0.968601 1.527048 0.000000 4.755304 4.506319 5.969192 3.850122 5.158630 6.026179 4.976574 3.058829 5.786268 4.085798 3.554928 2.972556 3.206126 4.691170 2.934100 2.797219 3.224866 5.744925 5.567472 5.757308 5.360509 2.789343 3.063653 1.833239 3.983127 4.330589 3.541157 0.000000 4.323531 3.849606 5.587643 3.690523 4.720423 5.510381 5.074488 2.230132 5.977557 4.755215 4.225033 3.237223 3.703267 5.227664 3.029311 1.836007 2.335921 5.769901 5.437243 6.017185 5.512573 3.250364 3.266399 2.358617 3.500897 3.835624 3.291005 0.981598 0.000000 4.535390 4.534245 5.788105 3.582580 4.716906 5.619133 4.126203 2.980972 5.127770 3.546771 3.223155 2.086872 2.382725 4.137732 2.258460 3.026405 3.435623 4.952264 4.866733 5.209204 4.925432 2.967887 3.163402 2.164396 3.426577 3.797374 2.813356 0.969990 1.529926 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1659,-1.3269,-.8346;-2.2377,-.5246,-1.2976;-1.0068,-2.4351,-1.6676;.0322,-.5214,-.8699;-1.3558,-1.7218,.5642;-1.9961,-2.4371,.6138;1.1607,-1.0354,2.1548;-2.4906,1.5881,.8756;2.2759,-2.0073,.5115;3.3017,.9715,.0806;2.8526,1.3558,-.6996;.9368,.8868,1.434;1.8753,1.0204,1.1536;3.3084,.0103,-.0974;.5524,.467,.6456;-2.6055,2.0126,.0021;-2.579,1.2613,-.6101;1.1113,-1.9904,1.9858;.2479,-2.0804,1.5411;2.6993,-1.7862,-.3435;1.9384,-1.6447,-.9217;1.4705,1.854,-1.9082;.9287,1.0548,-1.9487;.9175,2.4741,-1.3844;-1.821,.5104,2.2683;-1.7451,-.3222,1.7641;-.9013,.7966,2.3708;-.0931,3.2407,-.0609;-1.0238,2.9359,-.127;.2644,2.707,.6659; 0.4822760 0.4534467 0.3582894 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= 388 RedAO= T EigKep= 1.64D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49970365058 -1012.49970365 1 1.009391424232e+03 -4.589764963357e+03 1.481310476350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4022S Tue Aug 1 19:11:59 2023 -24.55008 -24.53361 -24.52884 -19.02878 -19.02605 -19.01822 -19.01647 -19.01294 -19.00764 -19.00734 -19.00514 -19.00398 -6.75171 -1.09333 -1.05312 -1.04383 -0.92418 -0.91614 -0.91116 -0.90516 -0.90327 -0.89984 -0.89512 -0.88886 -0.88292 -0.47675 -0.43907 -0.43437 -0.42496 -0.42206 -0.41782 -0.41670 -0.41195 -0.40968 -0.40871 -0.39310 -0.39225 -0.33952 -0.32486 -0.31878 -0.31433 -0.30282 -0.30052 -0.29648 -0.29347 -0.29258 -0.28603 -0.27865 -0.27342 -0.27073 -0.25998 -0.25309 -0.22683 -0.22354 -0.21679 -0.21272 -0.20977 -0.20685 -0.20377 -0.19818 -0.19538 0.08386 0.11273 0.12468 0.12691 0.16158 0.17007 0.17585 0.18795 0.18889 0.20926 0.22356 0.22509 0.22760 0.23339 0.23429 0.23993 0.24607 0.25643 0.26124 0.26884 0.27475 0.28288 0.29170 0.29279 0.29977 0.30191 0.30499 0.30760 0.31007 0.31334 0.32237 0.32815 0.33043 0.33327 0.33958 0.34353 0.34627 0.34800 0.35372 0.35744 0.36085 0.36544 0.36754 0.37480 0.37665 0.38127 0.38646 0.38850 0.39719 0.40184 0.41030 0.42482 0.42855 0.44149 0.44434 0.46261 0.47419 0.48302 0.49411 0.50515 0.52551 0.53110 0.54532 0.55066 0.56125 0.57101 0.57730 0.59346 0.60584 0.61146 0.61882 0.62416 0.63860 0.64523 0.65694 0.66114 0.66417 0.67608 0.67982 0.68587 0.69347 0.70085 0.70753 0.71952 0.72204 0.73065 0.74786 0.75424 0.76045 0.77870 0.79169 0.79462 0.84778 0.87631 1.02762 1.04866 1.06447 1.07625 1.08416 1.08670 1.09516 1.09833 1.10657 1.11281 1.11982 1.13398 1.13449 1.13887 1.14292 1.15185 1.16187 1.16661 1.17106 1.18225 1.19568 1.20225 1.21040 1.21583 1.23029 1.24555 1.25887 1.28916 1.31622 1.34428 1.35245 1.36597 1.37927 1.38381 1.39946 1.40616 1.42666 1.43799 1.44170 1.44603 1.45546 1.46139 1.47120 1.48413 1.49200 1.50437 1.50993 1.51446 1.52185 1.52648 1.53265 1.54508 1.55889 1.56491 1.57955 1.58772 1.59075 1.59369 1.61232 1.62248 1.63759 1.65517 1.67204 1.67557 1.68929 1.69577 1.72755 1.73039 1.73775 1.75665 1.77292 1.78852 1.79956 1.81026 1.83812 1.84765 1.85993 1.87775 1.88427 1.88985 1.90644 1.91775 1.94993 1.97267 2.10224 2.12811 2.16274 2.20000 2.20824 2.22866 2.27815 2.28505 2.29906 2.31404 2.32133 2.32271 2.35478 2.37912 2.39332 2.42023 2.43517 2.43938 2.46195 2.48137 2.50354 2.50898 2.52486 2.69307 2.70444 2.71061 2.73849 2.74578 2.77320 2.78656 2.81055 2.82622 2.83428 2.84655 2.86970 2.87600 2.90614 2.91455 2.96011 2.97740 3.15631 3.19252 3.20487 3.21771 3.21857 3.22324 3.22495 3.23145 3.24022 3.24804 3.25218 3.25764 3.26291 3.27645 3.27976 3.28868 3.30321 3.32907 3.33019 3.43474 3.44777 3.45643 3.46777 3.47206 3.47572 3.49397 3.53114 3.60930 3.79105 3.80093 3.80702 3.83686 3.84067 3.84564 3.86010 3.89610 3.90710 3.91453 3.92085 3.94052 3.95022 3.96626 3.97886 3.99453 4.01075 4.02487 4.02666 4.03238 4.03886 4.04034 4.05529 4.07684 4.07929 4.12979 4.20136 4.32780 4.35708 4.46328 4.76225 4.77987 5.13001 5.14162 5.14515 5.14951 5.15862 5.17505 5.17989 5.20253 5.25623 5.41881 5.47007 5.48418 5.50380 5.51733 5.55420 5.56681 5.58536 5.62565 5.67674 5.75962 5.76490 5.76909 5.77750 5.78428 5.79863 5.81002 5.85361 6.44750 6.46028 6.47738 6.52413 6.56208 6.61402 6.64019 6.73841 6.79184 14.66449 50.01202 50.01920 50.02007 50.02601 50.03374 50.03622 50.04323 50.05557 50.08085 66.94219 66.96030 66.96870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.963634 -0.421786 -0.368645 -0.495996 -0.860840 0.271020 0.299614 0.356943 0.362285 -0.719429 0.355813 -0.850132 0.471033 0.357736 0.314204 -0.669673 0.291558 -0.645143 0.351636 -0.623636 0.258556 -0.659376 0.275369 0.385691 -0.650298 0.343042 0.321472 -0.705672 0.394930 0.296093 -1.00000 -1.9680 -2.4375 1.1672 3.3432 -118.7562 -115.0081 -102.8411 7.6106 0.4075 0.3865 -6.5544 -2.8063 9.3607 7.6106 0.4075 0.3865 -52.7140 -51.6491 -19.8711 -22.2124 -30.6537 0.3760 5.8977 9.0698 14.4721 22.5606 -2140.6443 -1883.4110 -1031.2980 81.9478 25.6376 100.1177 13.9378 54.7076 58.5731 -660.0146 -504.0599 -490.9789 -18.8632 -15.7538 -11.3913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4997037 RMSD=1.943e-09 Dipole=0.3049876,-1.0657937,0.7079119 Quadrupole=2.8184063,1.0550556,-3.8734619,3.0017392,6.4531481,-2.7881321 PG=C01 [X(B1F3H17O9)] 0 -0.8481058295 -1.6550482446 0.3348429403 0 -1.9291058076 -1.2699813866 1.165484919 0 -1.2010545193 -2.7772262578 -0.4157023464 0 -0.5620316813 -0.5521235256 -0.5524182264 0 0.3724090178 -1.8844918432 1.113629586 0 0.3208620659 -2.7393086542 1.5505359008 0 2.6662991309 -0.2831637877 -0.1141864444 0 -0.7318835436 0.9673098781 2.8422685493 0 2.0037782923 -1.1161911182 -2.0521097274 0 1.3024763767 1.9386946271 -2.5874010427 0 0.3338627942 2.0622180387 -2.5196920088 0 1.4432494164 1.369993646 0.0750448361 0 1.5813479338 1.7269240389 -0.8364866129 0 1.4056257243 1.005050061 -2.8581878896 0 0.7076841661 0.7494895044 -0.0645923 0 -1.6437762494 1.2118050286 2.5871309789 0 -1.9597434642 0.4208356651 2.1240914734 0 2.750838979 -1.2258361117 -0.3315750542 0 2.0122364202 -1.6230223734 0.1662925809 0 1.398651411 -0.9066468673 -2.7930083183 0 0.5296905854 -1.0741368599 -2.4055076808 0 -1.4437784912 1.963733003 -1.8493565846 0 -1.5071744841 1.0451388661 -1.5561312876 0 -1.4013612923 2.466226935 -1.0065173247 0 1.0420942579 0.3379803248 2.7614874021 0 0.8619675263 -0.5004622882 2.2946322057 0 1.4602421934 0.8884850439 2.0830444264 0 -0.9130535921 3.089561254 0.6468960031 0 -1.3000431773 2.5234316637 1.3492278356 0 0.0086761688 2.7905872704 0.6032013205 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8481,-1.655,.3348;-1.9291,-1.27,1.1655;-1.2011,-2.7772,-.4157;-.562,-.5521,-.5524;.3724,-1.8845,1.1136;.3209,-2.7393,1.5505;2.6663,-.2832,-.1142;-.7319,.9673,2.8423;2.0038,-1.1162,-2.0521;1.3025,1.9387,-2.5874;.3339,2.0622,-2.5197;1.4432,1.37,.075;1.5813,1.7269,-.8365;1.4056,1.005,-2.8582;.7077,.7495,-.0646;-1.6438,1.2118,2.5871;-1.9597,.4208,2.1241;2.7508,-1.2258,-.3316;2.0122,-1.623,.1663;1.3987,-.9066,-2.793;.5297,-1.0741,-2.4055;-1.4438,1.9637,-1.8494;-1.5072,1.0451,-1.5561;-1.4014,2.4662,-1.0065;1.0421,.338,2.7615;.862,-.5005,2.2946;1.4602,.8885,2.083;-.9131,3.0896,.6469;-1.3,2.5234,1.3492;.0087,2.7906,.6032; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 738 A 660 A 660 941 738 61 61 1086.5987676427 30 30 30 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) -0.0354085177 0.000000 1.416617 0.000000 1.395412 2.302607 0.000000 1.444131 2.309849 2.319078 0.000000 1.465882 2.382705 2.368885 2.328970 0.000000 2.004998 2.714690 2.486717 3.160015 0.961382 0.000000 3.799307 4.871254 4.611690 3.269022 3.055113 3.782198 0.000000 3.630076 3.041450 4.985584 3.723094 3.512895 4.063972 4.674608 0.000000 3.757812 5.083714 3.963309 3.025000 3.643289 4.294854 2.210976 5.981619 0.000000 5.106809 5.901091 5.764014 3.717757 5.401797 6.322168 3.593530 5.879075 3.179731 0.000000 4.833579 5.459406 5.495722 3.392282 5.364609 6.294568 4.089931 5.575416 3.620709 0.978803 0.000000 3.803772 4.419424 4.942935 2.847700 3.580088 4.508125 2.065088 3.542723 3.319653 2.726143 2.905611 0.000000 4.325736 5.031165 5.310950 3.141469 4.278646 5.218614 2.395681 4.411496 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5.227664 3.029311 1.836007 2.335921 5.769901 5.437243 6.017185 5.512573 3.250364 3.266399 2.358617 3.500897 3.835624 3.291005 0.981598 0.000000 4.535390 4.534245 5.788105 3.582580 4.716906 5.619133 4.126203 2.980972 5.127770 3.546771 3.223155 2.086872 2.382725 4.137732 2.258460 3.026405 3.435623 4.952264 4.866733 5.209204 4.925432 2.967887 3.163402 2.164396 3.426577 3.797374 2.813356 0.969990 1.529926 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1659,-1.3269,-.8346;-2.2377,-.5246,-1.2976;-1.0068,-2.4351,-1.6676;.0322,-.5214,-.8699;-1.3558,-1.7218,.5642;-1.9961,-2.4371,.6138;1.1607,-1.0354,2.1548;-2.4906,1.5881,.8756;2.2759,-2.0073,.5115;3.3017,.9715,.0806;2.8526,1.3558,-.6996;.9368,.8868,1.434;1.8753,1.0204,1.1536;3.3084,.0103,-.0974;.5524,.467,.6456;-2.6055,2.0126,.0021;-2.579,1.2613,-.6101;1.1113,-1.9904,1.9858;.2479,-2.0804,1.5411;2.6993,-1.7862,-.3435;1.9384,-1.6447,-.9217;1.4705,1.854,-1.9082;.9287,1.0548,-1.9487;.9175,2.4741,-1.3844;-1.821,.5104,2.2683;-1.7451,-.3222,1.7641;-.9013,.7966,2.3708;-.0931,3.2407,-.0609;-1.0238,2.9359,-.127;.2644,2.707,.6659; 0.4822760 0.4534467 0.3582894 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= 660 RedAO= T EigKep= 4.36D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50624042655 -1012.54968546332 -0.043445036771 -1012.54994807410 -0.000262610772 -1012.55038407993 -0.000436005835 -1012.55041564196 -0.000031562032 -1012.55041693220 -0.000001290239 -1012.55041708410 -0.000000151899 -1012.55041710479 -0.000000020693 -1012.55041710496 -0.000000000163 -1012.55041710511 -0.000000000152 -1012.55041711 10 1.009230213034e+03 -4.590193896201e+03 1.481849906937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.40395 5.40828 5.41453 5.42466 5.43010 5.43534 5.44541 5.44652 5.45360 5.47542 5.47944 5.48659 5.50106 5.51046 5.52562 5.53173 5.54484 5.55846 5.56871 5.57375 5.58863 5.59289 5.60861 5.66192 5.69077 5.69806 5.70036 5.70947 5.71497 5.71751 5.72348 5.73761 5.73792 5.75221 5.75702 5.76338 5.77175 5.78456 5.78751 5.79905 5.81142 5.83062 5.85061 5.88712 5.90211 5.91068 5.91327 5.94312 5.95529 5.97621 5.98359 6.00934 6.06349 6.21396 6.55216 6.58969 6.62202 6.64878 6.67242 6.73877 6.76111 6.76841 6.76945 6.77586 6.81683 6.83381 6.84561 6.87337 6.89484 6.97125 6.99671 7.02844 7.05209 7.08706 7.09215 7.09633 7.11400 7.11977 7.13688 7.14244 7.15427 7.15589 7.17380 7.17946 7.18732 7.19654 7.20606 7.21966 7.22647 7.25382 7.25946 7.27841 7.35390 7.46704 7.48327 7.50161 7.55358 7.57494 7.77304 8.14110 8.18320 14.47449 14.47658 14.48314 14.48514 14.49061 14.49234 14.49407 14.49669 14.50036 14.50202 14.50387 14.51103 14.51336 14.52242 14.53412 14.53924 14.54860 14.55399 14.56238 14.56637 14.57839 14.58423 14.58803 14.59822 14.60943 14.63205 14.68182 14.76602 14.78746 14.79348 14.79596 14.79652 14.80021 14.80157 14.82802 14.87397 15.10201 15.19522 15.20199 15.20592 15.21197 15.21232 15.21422 15.21634 15.25219 16.11784 19.45542 19.47242 19.48173 19.48505 19.51096 19.51902 19.52482 19.53500 19.56242 19.61256 19.64118 19.68498 19.71514 19.75108 19.77347 50.12701 50.13790 50.14976 50.15956 50.16064 50.17640 50.17868 50.19684 50.27745 67.10562 67.18624 67.19509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.191936 -0.489797 -0.470842 -0.448501 -0.897555 0.240211 0.271255 0.341898 0.343674 -0.690479 0.334457 -0.801879 0.384428 0.338288 0.395211 -0.655947 0.291514 -0.619353 0.330880 -0.616358 0.257324 -0.656522 0.280717 0.371113 -0.643304 0.358279 0.279476 -0.686158 0.389811 0.276222 -1.00000 -1.7434 -2.1796 1.1907 3.0345 -116.8886 -113.3994 -101.7282 7.1600 0.3700 0.2151 -6.2166 -2.7273 8.9439 7.1600 0.3700 0.2151 -49.0000 -47.5153 -19.1485 -20.6801 -28.9482 1.2195 6.1893 9.3044 14.1739 21.7279 -2111.5180 -1859.3957 -1022.4327 77.0098 25.7468 95.3303 8.4885 51.8238 57.2062 -648.5463 -497.1698 -486.1150 -18.2026 -14.9468 -11.5377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF4 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5504171 RMSD=3.749e-09 Dipole=0.3251666,-0.9429344,0.6560746 Quadrupole=2.7572877,0.9028387,-3.6601264,2.7592047,6.1334337,-2.6727528 PG=C01 [X(B1F3H17O9)] 0 -0.8481058295 -1.6550482446 0.3348429403 0 -1.9291058076 -1.2699813866 1.165484919 0 -1.2010545193 -2.7772262578 -0.4157023464 0 -0.5620316813 -0.5521235256 -0.5524182264 0 0.3724090178 -1.8844918432 1.113629586 0 0.3208620659 -2.7393086542 1.5505359008 0 2.6662991309 -0.2831637877 -0.1141864444 0 -0.7318835436 0.9673098781 2.8422685493 0 2.0037782923 -1.1161911182 -2.0521097274 0 1.3024763767 1.9386946271 -2.5874010427 0 0.3338627942 2.0622180387 -2.5196920088 0 1.4432494164 1.369993646 0.0750448361 0 1.5813479338 1.7269240389 -0.8364866129 0 1.4056257243 1.005050061 -2.8581878896 0 0.7076841661 0.7494895044 -0.0645923 0 -1.6437762494 1.2118050286 2.5871309789 0 -1.9597434642 0.4208356651 2.1240914734 0 2.750838979 -1.2258361117 -0.3315750542 0 2.0122364202 -1.6230223734 0.1662925809 0 1.398651411 -0.9066468673 -2.7930083183 0 0.5296905854 -1.0741368599 -2.4055076808 0 -1.4437784912 1.963733003 -1.8493565846 0 -1.5071744841 1.0451388661 -1.5561312876 0 -1.4013612923 2.466226935 -1.0065173247 0 1.0420942579 0.3379803248 2.7614874021 0 0.8619675263 -0.5004622882 2.2946322057 0 1.4602421934 0.8884850439 2.0830444264 0 -0.9130535921 3.089561254 0.6468960031 0 -1.3000431773 2.5234316637 1.3492278356 0 0.0086761688 2.7905872704 0.6032013205