Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF46 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5485,2.048,.5389;.9651,1.4976,1.304;1.2674,2.1181,-.2255;.8562,.3668,2.9473;1.7709,-1.5106,.629;.8261,-1.6722,.4856;-1.4301,.5823,-.2961;-.2256,1.4963,.1934;2.1315,-2.3522,.9279;-2.1551,1.1938,-.4697;1.5735,.5901,2.3429;1.7161,-.2275,1.8134;-.3518,-.2554,-2.7844;-.759,.0474,-1.9527;-.6499,-1.1657,-2.8766;2.2804,2.1614,-1.2444;1.9203,2.6459,-1.9964;2.3394,1.2102,-1.5483;2.2603,-.3743,-1.9515;1.3417,-.3844,-2.3002;2.193,-.8255,-1.0923;-1.8514,-.5382,.5518;-1.0509,-1.6556,.2152;-1.6606,-.2566,1.9099;-3.1937,-.8484,.3297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071846/Gau-21414.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071846/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF46 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF46 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 21 23 8 10 14 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0306 1.0518 1.0115 1.5076 1.4374 0.9642 0.9692 0.9631 1.747 1.9001 1.8964 1.5893 0.9642 1.8656 1.4669 0.9845 0.9743 0.9623 1.766 0.9643 1.0004 1.6369 0.9826 0.9728 1.4152 1.4001 1.3955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 12 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 21 12 21 21 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 107.3858 105.7651 108.1312 105.3776 101.0773 98.2028 116.3037 120.8663 110.8719 105.1026 99.5404 118.6125 107.0022 111.8729 113.4294 105.7339 100.8192 104.6277 104.2602 100.922 104.7276 107.7448 103.194 105.2382 98.1944 103.5749 104.1214 107.6486 111.592 110.7353 108.2085 109.3091 109.2778 122.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 1 5 1 5 7 16 13 5 1 1 5 1 5 7 16 13 5 2 3 6 8 12 14 18 20 21 2 3 6 8 12 14 18 20 21 11 16 23 7 11 13 19 19 19 11 16 23 7 11 13 19 19 19 19 5 1 4 3 5 4 1 1 19 5 1 4 3 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5729 169.8961 177.4164 169.5169 175.9312 174.8289 173.2364 170.8176 182.2963 181.0061 180.1744 180.342 174.6332 180.6285 175.1866 180.6098 185.4903 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 D52 D53 D54 D55 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 12 12 9 12 21 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 14 14 15 15 3 3 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 10 14 22 10 14 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 18 20 18 20 18 20 22 22 22 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 21 6 6 6 139.5336 -109.4696 13.7256 -106.1088 4.888 128.0832 -167.917 -59.793 -54.0156 54.1083 178.1448 67.0888 65.087 -45.969 -65.8272 41.5723 -179.4788 -72.0794 35.7925 143.192 103.4445 3.4372 -143.5699 116.4228 -0.357 -100.3643 142.9384 21.4959 -90.3159 143.586 35.9894 -107.2226 145.1809 17.3282 -90.2684 -86.8142 31.7779 153.7484 150.5834 -90.8246 31.1459 29.4274 148.0194 -90.0101 -59.3065 45.735 -167.0826 -62.0411 64.3332 -41.6536 -47.0841 -153.0709 63.749 -56.9936 -175.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 811.6111763127 25 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= 326 RedAO= T EigKep= 1.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00288 0.00313 0.00417 0.00548 0.00665 0.00768 0.01058 0.01131 0.01276 0.01388 0.01714 0.02162 0.02273 0.02419 0.02892 0.03346 0.03542 0.03984 0.04042 0.04276 0.04467 0.04604 0.04907 0.05136 0.05250 0.05560 0.05749 0.06089 0.06204 0.06428 0.06664 0.06792 0.07080 0.07311 0.07441 0.07750 0.08101 0.08249 0.08505 0.08778 0.09014 0.09395 0.09766 0.10179 0.11215 0.11341 0.11820 0.15373 0.18024 0.19575 0.30143 0.34719 0.37934 0.39302 0.42246 0.45266 0.45681 0.46921 0.48494 0.49036 0.50207 0.51694 0.52922 0.54537 0.54584 0.54730 0.54932 0.58932 -1.46230918e-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 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 D52 D53 D54 D55 1.93837 1.94859 1.92034 2.91175 2.86920 1.82582 1.84287 1.82523 3.32652 3.52853 3.39679 2.98330 1.82514 3.43787 2.76369 1.86321 1.85283 1.82419 3.39860 1.82543 1.87871 3.22762 1.85728 1.84720 2.70341 2.67237 2.66445 1.86847 1.87269 1.89083 1.84574 1.77369 1.71136 2.04124 2.06716 1.95793 1.87126 1.77805 2.02046 1.89830 1.94352 1.94232 1.91413 1.75492 1.84178 1.82958 1.75826 1.92066 1.93740 1.79065 1.84991 1.72240 1.80427 1.82212 1.88077 1.94748 1.93837 1.88512 1.90290 1.90780 2.13883 3.04980 3.07107 2.97908 3.11858 2.91529 3.08219 3.00610 3.00667 3.00407 3.14048 3.16777 3.06419 3.13966 3.08169 3.20385 3.07616 3.19031 3.23007 2.38754 -1.89918 0.20952 -1.88620 0.11026 2.21896 -3.06898 -1.14136 -1.06870 0.85893 -3.07343 1.23949 1.21513 -0.75513 -1.09207 0.85680 -3.10721 -1.15835 0.68659 2.63545 1.81380 0.05453 -2.50784 2.01608 -0.01415 -1.77342 2.50399 0.33640 -1.63782 2.64258 0.65586 -1.67474 2.62172 0.49189 -1.49482 -1.48574 0.58096 2.71434 2.65435 -1.56214 0.57124 0.53316 2.59986 -1.54994 -1.11445 0.71421 -3.03667 -1.20801 1.10307 -0.75249 -0.90642 -2.76198 1.20757 -0.89874 -2.97009 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00005 -0.00001 0.00011 0.00002 0.00005 0.00001 0.00031 0.00013 -0.00052 0.00026 0.00001 -0.00032 0.00014 -0.00001 0.00004 0.00002 -0.00019 0.00001 -0.00001 0.00027 0.00002 0.00002 0.00016 -0.00004 -0.00003 0.00015 0.00011 0.00003 -0.00004 -0.00009 -0.00030 0.00046 -0.00052 0.00034 0.00018 -0.00013 -0.00013 -0.00009 -0.00009 0.00025 -0.00018 -0.00032 -0.00001 -0.00002 0.00026 0.00088 0.00004 -0.00011 0.00002 -0.00007 -0.00015 -0.00001 -0.00008 -0.00002 0.00003 0.00001 -0.00002 0.00009 -0.00024 0.00001 0.00012 0.00038 -0.00014 -0.00001 -0.00029 -0.00016 -0.00014 0.00010 -0.00007 -0.00022 0.00006 -0.00010 0.00001 -0.00001 0.00030 0.00017 -0.00012 -0.00048 -0.00054 -0.00038 -0.00022 -0.00028 -0.00012 0.00022 0.00001 0.00038 0.00017 0.00037 0.00043 0.00013 0.00019 0.00001 -0.00033 -0.00010 -0.00043 -0.00027 -0.00061 -0.00001 0.00007 -0.00045 -0.00036 0.00012 0.00021 0.00044 -0.00001 -0.00034 0.00129 0.00029 0.00141 0.00041 0.00145 0.00045 0.00006 -0.00000 0.00012 -0.00001 -0.00007 0.00005 -0.00001 -0.00007 0.00005 -0.00017 -0.00038 -0.00058 -0.00079 0.00010 0.00014 0.00004 0.00008 0.00018 0.00025 0.00015 -0.00003 0.00011 0.00004 0.00006 -0.00047 -0.00000 0.00001 -0.00001 0.00012 -0.00015 -0.00017 -0.00020 0.00001 0.00005 -0.00012 -0.00001 -0.00001 -0.00000 0.00005 -0.00001 0.00003 -0.00027 -0.00001 0.00001 0.00011 0.00000 -0.00000 0.00003 0.00001 0.00006 0.00001 -0.00009 0.00007 0.00008 -0.00007 -0.00000 0.00008 -0.00002 -0.00019 -0.00001 -0.00005 0.00021 -0.00009 -0.00019 -0.00004 -0.00000 0.00004 -0.00016 0.00010 -0.00000 0.00002 -0.00011 -0.00005 0.00000 0.00001 0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00004 0.00009 0.00009 0.00012 0.00020 -0.00001 -0.00010 -0.00002 -0.00002 0.00013 0.00007 0.00001 0.00005 0.00003 0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00007 -0.00009 0.00005 0.00002 -0.00001 0.00014 0.00014 -0.00002 0.00024 0.00009 0.00006 -0.00001 -0.00001 -0.00009 -0.00005 -0.00022 -0.00004 -0.00021 -0.00000 -0.00017 -0.00021 -0.00010 -0.00020 -0.00009 -0.00015 -0.00004 0.00026 0.00023 0.00021 -0.00024 -0.00006 -0.00016 0.00003 -0.00008 0.00010 -0.00002 -0.00003 -0.00000 0.00007 0.00005 0.00008 -0.00003 -0.00004 -0.00001 -0.00001 -0.00009 0.00002 -0.00006 0.00014 0.00018 0.00003 0.00006 -0.00009 -0.00013 -0.00007 0.00000 0.00011 -0.00001 0.00005 -0.00036 0.00002 0.00005 0.00001 0.00043 -0.00002 -0.00069 0.00005 0.00002 -0.00027 0.00003 -0.00002 0.00003 0.00001 -0.00014 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00027 -0.00003 -0.00004 0.00018 0.00012 0.00009 -0.00003 -0.00018 -0.00023 0.00054 -0.00058 0.00034 0.00026 -0.00015 -0.00032 -0.00010 -0.00014 0.00046 -0.00027 -0.00051 -0.00005 -0.00002 0.00030 0.00072 0.00014 -0.00012 0.00004 -0.00018 -0.00020 -0.00000 -0.00007 0.00002 0.00005 -0.00003 -0.00005 0.00008 -0.00027 0.00010 0.00021 0.00050 0.00006 -0.00002 -0.00040 -0.00018 -0.00016 0.00023 0.00000 -0.00021 0.00011 -0.00007 0.00007 -0.00005 0.00031 0.00019 -0.00008 -0.00055 -0.00064 -0.00033 -0.00020 -0.00029 0.00002 0.00037 -0.00000 0.00063 0.00026 0.00044 0.00042 0.00012 0.00011 -0.00004 -0.00054 -0.00014 -0.00064 -0.00028 -0.00078 -0.00022 -0.00003 -0.00064 -0.00045 -0.00002 0.00017 0.00070 0.00022 -0.00012 0.00105 0.00023 0.00126 0.00044 0.00137 0.00056 0.00003 -0.00004 0.00011 0.00005 -0.00002 0.00013 -0.00004 -0.00012 0.00003 -0.00018 -0.00047 -0.00056 -0.00085 0.00024 0.00032 0.00007 0.00014 0.00009 0.00012 0.00008 1.93837 1.94870 1.92033 2.91180 2.86884 1.82584 1.84292 1.82524 3.32696 3.52850 3.39610 2.98335 1.82516 3.43759 2.76372 1.86319 1.85286 1.82420 3.39846 1.82544 1.87873 3.22761 1.85729 1.84723 2.70367 2.67234 2.66442 1.86865 1.87280 1.89092 1.84571 1.77351 1.71112 2.04178 2.06658 1.95827 1.87151 1.77789 2.02014 1.89820 1.94338 1.94278 1.91387 1.75441 1.84173 1.82956 1.75856 1.92138 1.93754 1.79053 1.84995 1.72222 1.80407 1.82212 1.88070 1.94750 1.93843 1.88509 1.90284 1.90788 2.13855 3.04990 3.07128 2.97958 3.11864 2.91527 3.08180 3.00592 3.00652 3.00430 3.14048 3.16756 3.06429 3.13960 3.08176 3.20380 3.07647 3.19050 3.22999 2.38699 -1.89981 0.20919 -1.88640 0.10997 2.21898 -3.06862 -1.14137 -1.06807 0.85918 -3.07300 1.23991 1.21525 -0.75503 -1.09211 0.85625 -3.10735 -1.15898 0.68631 2.63468 1.81358 0.05450 -2.50848 2.01563 -0.01418 -1.77325 2.50469 0.33662 -1.63794 2.64362 0.65609 -1.67349 2.62216 0.49327 -1.49427 -1.48571 0.58092 2.71445 2.65440 -1.56215 0.57138 0.53312 2.59974 -1.54991 -1.11463 0.71373 -3.03723 -1.20886 1.10331 -0.75217 -0.90635 -2.76184 1.20766 -0.89861 -2.97001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.001560 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.215008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 5 5 5 5 6 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 21 23 8 10 14 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0257 1.0312 1.0162 1.5408 1.5183 0.9662 0.9752 0.9659 1.7603 1.8672 1.7975 1.5787 0.9658 1.8192 1.4625 0.986 0.9805 0.9653 1.7985 0.966 0.9942 1.708 0.9828 0.9775 1.4306 1.4142 1.41 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 2 2 3 6 6 6 9 9 12 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 21 12 21 21 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 107.0553 107.2971 108.3368 105.7534 101.6248 98.0535 116.9544 118.4398 112.1809 107.2151 101.8745 115.7639 108.7644 111.3552 111.287 109.6718 100.5496 105.526 104.8271 100.7409 110.0454 111.0047 102.5967 105.9919 98.6861 103.3771 104.4 107.7603 111.5825 111.0607 108.0094 109.0279 109.309 122.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 1 5 1 5 7 16 13 5 1 1 5 1 5 7 16 13 2 3 6 8 12 14 18 20 21 2 3 6 8 12 14 18 20 11 16 23 7 11 13 19 19 19 11 16 23 7 11 13 19 19 19 5 1 4 3 5 4 1 1 19 5 1 4 3 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9595 170.6887 178.6814 167.0337 176.5968 172.2366 172.2697 172.1206 179.9361 181.4997 175.5649 179.8895 176.568 183.5673 176.251 182.7911 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 D52 D53 D54 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 12 12 9 12 21 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 14 14 15 15 3 3 17 17 7 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 10 14 22 10 14 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 18 20 18 20 18 20 22 22 22 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 21 6 6 136.7962 -108.8149 12.0046 -108.0714 6.3175 127.1371 -175.8398 -65.3952 -61.2318 49.2128 -176.0947 71.0175 69.6218 -43.266 -62.5709 49.0908 -178.0301 -66.3684 39.3386 151.0003 103.9228 3.1242 -143.6885 115.5128 -0.8109 -101.6096 143.468 19.2743 -93.8401 151.4084 37.5778 -95.9557 150.2137 28.1835 -85.6472 -85.1267 33.2864 155.5202 152.083 -89.5039 32.7299 30.5479 148.9609 -88.8053 -63.8533 40.921 -173.9884 -69.2141 63.2015 -43.1143 -51.9341 -158.2499 69.1885 -51.4938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265493792 PCM SMD-Coulomb. 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0.7966341 0.5329681 0.4552149 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.34930504e+00 1.87673988e-01 8.25809393e-02 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000273844 0.000181158 0.000774667 -0.000509568 0.001665150 -0.001686521 -0.001953815 0.000021677 0.002364498 -0.001667950 -0.000271490 0.002540969 0.001842977 0.002536585 -0.001457700 -0.004962896 -0.000317852 -0.000371197 0.001654441 0.001077991 -0.002357447 -0.000886985 -0.000760055 -0.000108656 0.001610255 -0.002419759 0.000756762 -0.001494978 -0.000030091 0.000316528 0.001880867 0.000610779 0.001414820 0.000587593 -0.001709830 -0.001139725 0.002108722 0.001340060 -0.002854156 -0.002283378 0.001641076 0.005048419 -0.001276036 -0.003303774 -0.001120795 0.002206381 0.000446413 -0.000720161 -0.000041145 0.002006525 -0.001813616 0.000433843 0.000274509 -0.000060283 0.001956011 -0.000395941 -0.001903024 -0.001480429 -0.000241530 -0.000971394 0.000296715 -0.001829138 0.003383552 0.003420599 0.005892489 -0.005451559 0.006628790 -0.006654223 -0.002148420 0.001891901 0.002644548 0.009586006 -0.010235758 -0.002405277 -0.002021567 0.010235758 0.002784041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076000839553 -860.076002241239 -0.000001401686 -860.076002232641 0.000000008598 -860.076002262883 -0.000000030243 -860.076002263246 -0.000000000362 -860.076002263309 -0.000000000063 -860.076002263 6 8.572745239488e+02 -3.659442758632e+03 1.131946906397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT8740.900S Tue Apr 25 05:25:05 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.714683 0.483092 0.546012 0.315714 -0.638031 0.302583 -0.899631 0.494597 0.350440 0.341194 -0.680903 0.401886 -0.715057 0.410694 0.309304 -0.756175 0.327093 0.441725 -0.746297 0.409336 0.355401 1.030140 -0.472942 -0.458266 -0.437228 -0.00000 -24.64684 -24.63946 -24.63643 -19.17516 -19.14051 -19.13771 -19.13485 -19.13127 -19.12537 -19.11585 -6.85531 -1.19631 -1.15477 -1.14887 -1.07974 -1.03347 -1.02579 -1.02118 -1.01762 -1.00881 -0.99725 -0.57965 -0.57475 -0.57016 -0.55171 -0.54271 -0.54068 -0.53570 -0.52608 -0.52332 -0.49821 -0.49597 -0.44489 -0.43146 -0.42709 -0.41579 -0.41456 -0.40935 -0.40552 -0.40088 -0.39260 -0.38532 -0.38251 -0.36791 -0.36137 -0.34213 -0.33558 -0.33480 -0.32993 -0.32264 -0.31828 -0.00618 0.02095 0.02524 0.02969 0.05661 0.06981 0.08030 0.08551 0.10545 0.11534 0.12374 0.12674 0.13686 0.14010 0.14244 0.15199 0.15654 0.16525 0.16674 0.17659 0.18646 0.19364 0.20185 0.20454 0.20867 0.21197 0.22178 0.22945 0.23482 0.24291 0.24685 0.25398 0.25671 0.26250 0.26950 0.27100 0.27656 0.28243 0.28666 0.29039 0.29510 0.30103 0.30554 0.31261 0.31605 0.32642 0.33161 0.33613 0.34359 0.35482 0.36824 0.38671 0.39885 0.40393 0.41080 0.43686 0.45842 0.46594 0.47685 0.48684 0.50101 0.51030 0.52355 0.53269 0.54880 0.55079 0.55882 0.56193 0.57096 0.58411 0.58782 0.60130 0.62088 0.63826 0.65599 0.66810 0.68497 0.68660 0.69988 0.77102 0.93390 0.93976 0.95292 0.96938 0.98433 0.99035 0.99598 1.00415 1.01839 1.03756 1.04449 1.04799 1.06555 1.07240 1.08368 1.09538 1.10223 1.10794 1.11322 1.13789 1.15893 1.17102 1.17949 1.20050 1.22619 1.24060 1.26819 1.27549 1.30082 1.31303 1.32019 1.32790 1.33242 1.34278 1.34894 1.36491 1.36687 1.39135 1.39515 1.40138 1.40893 1.41879 1.42342 1.44037 1.44660 1.46089 1.47066 1.48980 1.49964 1.51361 1.51642 1.52887 1.56350 1.57153 1.58669 1.60286 1.61357 1.63095 1.65922 1.67153 1.68476 1.71172 1.71442 1.72885 1.76944 1.81659 1.81992 1.85218 1.89195 1.98718 2.00922 2.01327 2.01981 2.03749 2.04479 2.08812 2.09973 2.12368 2.21181 2.23429 2.25009 2.29077 2.30178 2.31771 2.35563 2.40257 2.42436 2.45112 2.47795 2.49282 2.58369 2.61455 2.62813 2.65734 2.69459 2.72014 2.73173 2.74525 2.75922 2.78515 2.79608 2.81755 2.83269 2.89011 3.08045 3.08207 3.09738 3.10857 3.11171 3.11991 3.13568 3.15453 3.15619 3.17868 3.19151 3.19460 3.20601 3.27772 3.28840 3.29519 3.30376 3.32560 3.33455 3.35459 3.49840 3.52741 3.68011 3.70203 3.71146 3.72602 3.75776 3.78605 3.80254 3.81041 3.82168 3.83657 3.84176 3.85989 3.87587 3.88997 3.90989 3.91318 3.91917 3.92404 3.94227 3.95407 3.96665 3.97317 4.09697 4.22602 4.23937 4.36077 4.65147 4.65394 4.96163 4.99546 5.01944 5.03334 5.05397 5.09147 5.17048 5.31045 5.36921 5.39377 5.40542 5.42688 5.48856 5.55366 5.64249 5.65657 5.66061 5.69240 5.73643 5.73933 5.75661 6.31070 6.31825 6.33465 6.39230 6.41372 6.44101 6.46593 6.57809 6.64623 14.54585 49.86176 49.89632 49.90850 49.91838 49.93242 49.95122 49.96722 66.82870 66.84922 66.85905 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.673090 0.484118 0.521245 0.319150 -0.648897 0.302697 -0.874906 0.502236 0.349564 0.345832 -0.692815 0.399233 -0.725940 0.410203 0.313084 -0.745185 0.327613 0.420726 -0.741696 0.394598 0.359261 0.996450 -0.458156 -0.454428 -0.430898 -0.00000 1.14125436e+00 3.13844650e-01 -2.13233743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9008 0.7977 -0.5420 3.0569 -98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264 -25.5536 5.0208 20.5328 -0.3279 -3.2682 9.0264 25.5395 14.1408 20.2328 -26.1726 -7.6864 -25.9866 1.0767 5.0412 14.8887 15.8032 -1861.6144 -898.7735 -416.8391 -50.5267 -78.5174 -5.3960 -34.3717 8.1628 88.7686 -462.6499 -322.7296 -229.7708 67.3188 -22.5817 7.9775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0760023 7.985E-9 2.285E-5 -13.0485364,10.6597748,2.3887616,-10.451516,8.8322636,-4.7869134 C01 [X(B1F3H14O7)] 1.0210662 0.632457 -0.062053 0.000004081 0.000000437 0.000023089 -0.000014237 -0.000002577 -0.000002759 0.000041861 0.000006521 -0.000041127 -0.000008937 -0.000002305 -0.000005388 0.000007923 0.000002656 0.000020527 -0.000005301 0.000007628 0.000000677 0.000011026 -0.000045484 0.000008614 -0.000041795 -0.000043579 -0.000001244 0.000008468 0.000006887 -0.000024837 -0.000020016 -0.000016976 -0.000001915 -0.000000204 0.000003099 0.000017766 -0.000021475 0.000022475 -0.000000115 0.000011977 -0.000008175 0.000009460 0.000003957 0.000002510 -0.000015771 0.000007755 0.000006307 -0.000004241 -0.000047369 0.000021920 0.000030520 0.000004220 0.000001977 0.000010766 -0.000012125 -0.000010330 0.000002866 0.000008681 0.000006574 -0.000003907 0.000018225 0.000017026 0.000005061 0.000007049 0.000004009 0.000011601 -0.000012697 0.000114771 -0.000017694 0.000043381 -0.000056442 -0.000012273 -0.000006072 -0.000019704 -0.000003924 0.000011623 -0.000019222 -0.000005751 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF46 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; Optimization 7H2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF46/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 1 1 1 2 3 4 5 5 5 5 6 7 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 21 23 8 10 14 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0257 1.0312 1.0162 1.5408 1.5183 0.9662 0.9752 0.9659 1.7603 1.8672 1.7975 1.5787 0.9658 1.8192 1.4625 0.986 0.9805 0.9653 1.7985 0.966 0.9942 1.708 0.9828 0.9775 1.4306 1.4142 1.41 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 12 21 12 21 21 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 22 107.0553 107.2971 108.3368 105.7534 101.6248 98.0535 116.9544 118.4398 112.1809 107.2151 101.8745 115.7639 108.7644 111.3552 111.287 109.6718 100.5496 105.526 104.8271 100.7409 110.0454 111.0047 102.5967 105.9919 98.6861 103.3771 104.4 107.7603 111.5825 111.0607 108.0094 109.0279 109.309 122.5457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 1 5 1 5 7 16 13 5 1 1 5 1 5 7 16 13 5 2 3 6 8 12 14 18 20 21 2 3 6 8 12 14 18 20 21 11 16 23 7 11 13 19 19 19 11 16 23 7 11 13 19 19 19 19 5 1 4 3 5 4 1 1 19 5 1 4 3 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9595 170.6887 178.6814 167.0337 176.5968 172.2366 172.2697 172.1206 179.9361 181.4997 175.5649 179.8895 176.568 183.5673 176.251 182.7911 185.0693 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 D52 D53 D54 D55 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 21 21 6 6 9 9 12 12 9 12 21 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 14 14 15 15 3 3 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 22 22 22 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 10 14 22 10 14 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 18 20 18 20 18 20 22 22 22 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 18 21 18 21 20 21 20 21 6 6 6 136.7962 -108.8149 12.0046 -108.0714 6.3175 127.1371 -175.8398 -65.3952 -61.2318 49.2128 -176.0947 71.0175 69.6218 -43.266 -62.5709 49.0908 -178.0301 -66.3684 39.3386 151.0003 103.9228 3.1242 -143.6885 115.5128 -0.8109 -101.6096 143.468 19.2743 -93.8401 151.4084 37.5778 -95.9557 150.2137 28.1835 -85.6472 -85.1267 33.2864 155.5202 152.083 -89.5039 32.7299 30.5479 148.9609 -88.8053 -63.8533 40.921 -173.9884 -69.2141 63.2015 -43.1143 -51.9341 -158.2499 69.1885 -51.4938 -170.1735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00088 0.00129 0.00153 0.00201 0.00263 0.00332 0.00346 0.00379 0.00459 0.00490 0.00622 0.00655 0.00672 0.00771 0.00804 0.00947 0.01006 0.01105 0.01130 0.01150 0.01211 0.01288 0.01381 0.01418 0.01495 0.01523 0.01579 0.01650 0.01727 0.01895 0.02082 0.02261 0.02470 0.02587 0.02932 0.03261 0.03325 0.03675 0.04397 0.05325 0.05685 0.05734 0.06276 0.06362 0.06577 0.06666 0.06836 0.10487 0.12986 0.14198 0.22126 0.24718 0.26985 0.31490 0.33797 0.35366 0.37723 0.40565 0.43276 0.43783 0.45066 0.46835 0.47525 0.52358 0.52389 0.52431 0.52460 0.52624 Angle between quadratic step and forces= 67.01 degrees. 1 2 3 0.00152756 0.00000196 0.00000000 0.00000182 0.00000072 0.00000072 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 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 D52 D53 D54 D55 1.93837 1.94859 1.92034 2.91175 2.86920 1.82582 1.84287 1.82523 3.32652 3.52853 3.39679 2.98330 1.82514 3.43787 2.76369 1.86321 1.85283 1.82419 3.39860 1.82543 1.87871 3.22762 1.85728 1.84720 2.70341 2.67237 2.66445 1.86847 1.87269 1.89083 1.84574 1.77369 1.71136 2.04124 2.06716 1.95793 1.87126 1.77805 2.02046 1.89830 1.94352 1.94232 1.91413 1.75492 1.84178 1.82958 1.75826 1.92066 1.93740 1.79065 1.84991 1.72240 1.80427 1.82212 1.88077 1.94748 1.93837 1.88512 1.90290 1.90780 2.13883 3.04980 3.07107 2.97908 3.11858 2.91529 3.08219 3.00610 3.00667 3.00407 3.14048 3.16777 3.06419 3.13966 3.08169 3.20385 3.07616 3.19031 3.23007 2.38754 -1.89918 0.20952 -1.88620 0.11026 2.21896 -3.06898 -1.14136 -1.06870 0.85893 -3.07343 1.23949 1.21513 -0.75513 -1.09207 0.85680 -3.10721 -1.15835 0.68659 2.63545 1.81380 0.05453 -2.50784 2.01608 -0.01415 -1.77342 2.50399 0.33640 -1.63782 2.64258 0.65586 -1.67474 2.62172 0.49189 -1.49482 -1.48574 0.58096 2.71434 2.65435 -1.56214 0.57124 0.53316 2.59986 -1.54994 -1.11445 0.71421 -3.03667 -1.20801 1.10307 -0.75249 -0.90642 -2.76198 1.20757 -0.89874 -2.97009 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00066 0.00011 0.00123 -0.00278 -0.00001 0.00005 -0.00002 0.00085 -0.00119 -0.00117 -0.00053 0.00003 -0.00010 -0.00034 -0.00011 -0.00003 -0.00002 -0.00004 -0.00002 0.00014 -0.00102 -0.00002 0.00010 0.00036 -0.00002 -0.00003 0.00022 0.00013 0.00023 -0.00007 -0.00067 -0.00010 0.00271 -0.00426 0.00212 0.00038 -0.00125 -0.00083 -0.00004 -0.00012 0.00180 -0.00031 -0.00102 -0.00011 -0.00000 0.00106 0.00139 0.00069 0.00074 0.00012 -0.00115 -0.00133 -0.00004 0.00001 0.00015 0.00012 -0.00010 -0.00014 -0.00005 -0.00027 -0.00011 0.00048 0.00148 0.00058 -0.00079 -0.00030 -0.00009 -0.00057 0.00010 0.00009 0.00016 0.00066 -0.00019 -0.00011 -0.00028 0.00011 0.00028 -0.00063 -0.00142 -0.00198 -0.00097 -0.00086 -0.00142 -0.00042 0.00153 0.00080 0.00191 0.00118 0.00194 0.00105 0.00143 0.00054 -0.00039 -0.00132 -0.00118 -0.00211 -0.00030 -0.00124 -0.00076 0.00068 -0.00235 -0.00091 -0.00049 0.00095 0.00482 0.00226 -0.00003 0.00317 0.00127 0.00304 0.00114 0.00409 0.00219 0.00064 0.00061 0.00073 0.00088 0.00084 0.00097 -0.00024 -0.00027 -0.00014 -0.00047 -0.00231 -0.00146 -0.00330 -0.00010 0.00048 -0.00127 -0.00069 -0.00121 -0.00133 -0.00114 -0.00033 0.00066 0.00011 0.00123 -0.00278 -0.00001 0.00005 -0.00002 0.00085 -0.00119 -0.00117 -0.00053 0.00003 -0.00010 -0.00034 -0.00011 -0.00003 -0.00002 -0.00004 -0.00002 0.00014 -0.00102 -0.00002 0.00010 0.00036 -0.00002 -0.00003 0.00022 0.00013 0.00023 -0.00007 -0.00067 -0.00010 0.00272 -0.00426 0.00212 0.00038 -0.00125 -0.00083 -0.00004 -0.00012 0.00180 -0.00031 -0.00101 -0.00011 -0.00001 0.00106 0.00139 0.00069 0.00074 0.00012 -0.00115 -0.00134 -0.00004 0.00001 0.00015 0.00012 -0.00010 -0.00014 -0.00005 -0.00027 -0.00011 0.00048 0.00148 0.00058 -0.00079 -0.00030 -0.00009 -0.00057 0.00010 0.00009 0.00016 0.00066 -0.00019 -0.00011 -0.00028 0.00011 0.00028 -0.00063 -0.00142 -0.00198 -0.00097 -0.00086 -0.00142 -0.00042 0.00153 0.00080 0.00191 0.00118 0.00194 0.00105 0.00143 0.00054 -0.00039 -0.00132 -0.00118 -0.00211 -0.00030 -0.00124 -0.00076 0.00068 -0.00235 -0.00091 -0.00049 0.00095 0.00482 0.00226 -0.00003 0.00317 0.00127 0.00304 0.00114 0.00409 0.00219 0.00064 0.00061 0.00073 0.00088 0.00084 0.00097 -0.00024 -0.00027 -0.00014 -0.00047 -0.00231 -0.00146 -0.00330 -0.00010 0.00048 -0.00127 -0.00069 -0.00121 -0.00133 -0.00114 1.93804 1.94926 1.92045 2.91298 2.86642 1.82581 1.84292 1.82522 3.32737 3.52734 3.39562 2.98277 1.82517 3.43777 2.76335 1.86310 1.85280 1.82417 3.39856 1.82542 1.87885 3.22660 1.85725 1.84730 2.70377 2.67236 2.66443 1.86868 1.87281 1.89106 1.84567 1.77302 1.71126 2.04396 2.06290 1.96004 1.87163 1.77679 2.01963 1.89825 1.94339 1.94412 1.91382 1.75391 1.84167 1.82957 1.75932 1.92205 1.93808 1.79139 1.85003 1.72125 1.80294 1.82208 1.88078 1.94763 1.93849 1.88502 1.90276 1.90776 2.13856 3.04968 3.07155 2.98056 3.11916 2.91450 3.08190 3.00600 3.00610 3.00417 3.14056 3.16793 3.06485 3.13947 3.08158 3.20358 3.07627 3.19059 3.22943 2.38612 -1.90115 0.20855 -1.88707 0.10884 2.21854 -3.06745 -1.14056 -1.06679 0.86011 -3.07149 1.24054 1.21656 -0.75460 -1.09246 0.85548 -3.10839 -1.16046 0.68628 2.63422 1.81303 0.05520 -2.51019 2.01517 -0.01464 -1.77247 2.50881 0.33866 -1.63785 2.64574 0.65713 -1.67171 2.62287 0.49598 -1.49263 -1.48510 0.58156 2.71507 2.65523 -1.56129 0.57222 0.53292 2.59959 -1.55009 -1.11492 0.71190 -3.03813 -1.21131 1.10298 -0.75201 -0.90769 -2.76267 1.20636 -0.90007 -2.97123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.006369 0.001528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.463137e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1603965648 25 25 25 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) -0.0263409509 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025740 0.000000 1.031151 1.654039 0.000000 3.049192 2.076047 3.697776 0.000000 3.746695 3.179878 3.760102 3.182641 0.000000 3.699277 3.257988 3.869981 3.306977 0.975204 0.000000 2.594727 3.049393 3.086512 4.235401 3.949174 3.289795 0.000000 1.016199 1.644580 1.659894 3.341214 3.619885 3.319347 1.578693 0.000000 4.686022 4.049792 4.699838 3.682631 0.965873 1.547705 4.793696 4.564461 0.000000 3.028334 3.636887 3.565936 4.876506 4.907885 4.245213 0.965823 2.080291 5.753622 0.000000 2.563976 1.540830 2.995835 0.966183 2.729048 3.049066 4.112136 3.013971 3.339899 4.820050 0.000000 2.882073 1.975494 3.158323 1.554228 1.760321 2.177516 3.960734 3.108177 2.360724 4.796017 0.985966 0.000000 4.148674 4.666721 3.875181 6.097610 4.267822 3.813567 2.797415 3.447827 4.975486 3.254550 5.625871 5.134534 0.000000 3.468849 3.993862 3.410781 5.387090 3.975865 3.412848 1.819241 2.642698 4.760595 2.317944 5.010891 4.605738 0.980475 0.000000 4.910785 5.331163 4.725850 6.539589 4.480024 3.915727 3.216264 4.133140 5.054709 3.670261 6.145321 5.559155 0.965321 1.541942 0.000000 2.547734 2.978162 1.518317 4.838352 4.166267 4.475407 4.184243 3.026277 5.013203 4.690492 3.979982 3.954613 3.950539 3.858242 4.840260 0.000000 3.052789 3.695478 2.071191 5.664679 4.978586 5.188094 4.414235 3.409833 5.837426 4.767735 4.851688 4.850044 3.908896 3.915415 4.847647 0.965978 0.000000 2.912594 3.214857 1.987976 4.897544 3.564903 3.880364 4.038587 3.147798 4.363083 4.675087 4.036496 3.765516 3.350302 3.403312 4.162016 0.994170 1.565452 0.000000 3.897429 3.993358 3.254434 5.228387 2.836204 3.090018 4.130778 3.781717 3.439408 4.926897 4.463964 3.829583 2.774755 3.079111 3.270445 2.695055 3.143069 1.707981 0.000000 3.846537 4.107849 3.313623 5.446777 3.155277 3.100900 3.524912 3.498022 3.820600 4.261617 4.782938 4.174523 1.798460 2.202965 2.314400 2.987709 3.244137 2.095274 0.982828 0.000000 3.689385 3.555269 3.240159 4.474375 1.867215 2.224348 3.942078 3.573795 2.477333 4.835880 3.759811 3.011154 3.157399 3.229814 3.541524 3.035127 3.684123 2.155279 0.977496 1.548964 0.000000 3.479740 3.534700 4.108166 3.970581 3.694485 2.836256 1.462481 2.576477 4.348734 2.024940 4.104878 3.824756 3.605918 2.716670 3.690626 5.245836 5.638726 4.974047 4.715107 4.183278 4.268146 0.000000 3.982330 3.857950 4.369557 4.108108 2.762479 1.797505 2.337049 3.198587 3.254263 3.145797 4.104434 3.502728 3.321154 2.702197 3.209834 5.216914 5.708502 4.702565 3.990751 3.536064 3.425029 1.430581 0.000000 3.408691 3.168764 4.254475 3.004504 3.794800 3.098917 2.379121 2.783472 4.389439 2.822617 3.426799 3.368465 4.831932 3.925385 5.016002 5.583931 6.110549 5.459946 5.413163 5.088200 4.810595 1.414160 2.301601 0.000000 4.724297 4.877133 5.361129 5.220505 4.955126 4.027007 2.368308 3.769451 5.502382 2.436294 5.460698 5.196294 4.194216 3.380326 4.051993 6.473231 6.748393 6.192338 5.838266 5.170638 5.471015 1.409968 2.312969 2.303582 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9261,.9883,-1.6744;.892,1.7526,-.9911;1.8177,.4915,-1.5283;.0612,3.2976,.1191;.799,.8928,2.0689;-.0609,.4856,1.8551;-1.0315,-.6115,-1.0906;.1654,.3516,-1.4538;.7557,1.12,3.0066;-1.4573,-.8637,-1.92;.8954,2.8102,.1294;.8523,2.23,.9254;.3814,-2.7893,-.0483;-.1571,-2.0582,-.4181;-.1951,-3.2196,.5955;3.1308,-.1996,-1.2064;3.3094,-.9128,-1.833;2.936,-.6411,-.3372;2.3769,-1.2761,1.1465;1.6682,-1.8621,.7995;1.8966,-.5249,1.5473;-2.0026,-.0852,-.132;-1.5044,-.3484,1.183;-2.1616,1.3135,-.2674;-3.2556,-.7137,-.2832; 0.7966341 0.5329681 0.4552149 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= 326 RedAO= T EigKep= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076002263308 -860.076002263 1 8.572745277147e+02 -3.659442764945e+03 1.131946908944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 1.07D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D+00 1.50D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.89D-02 2.34D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.89D-05 7.83D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.75D-07 3.80D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.41D-10 1.46D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-13 3.96D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.05D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.882 -0.336 95.285 0.688 0.669 92.731 87.993 -0.111 89.503 0.732 0.623 87.928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4429.200S Tue Apr 25 05:34:21 2023 -24.64684 -24.63946 -24.63643 -19.17516 -19.14051 -19.13771 -19.13486 -19.13127 -19.12537 -19.11585 -6.85531 -1.19631 -1.15477 -1.14887 -1.07974 -1.03347 -1.02579 -1.02118 -1.01762 -1.00881 -0.99725 -0.57965 -0.57475 -0.57016 -0.55171 -0.54271 -0.54068 -0.53570 -0.52608 -0.52332 -0.49821 -0.49597 -0.44489 -0.43146 -0.42709 -0.41579 -0.41456 -0.40935 -0.40552 -0.40088 -0.39260 -0.38532 -0.38251 -0.36791 -0.36137 -0.34213 -0.33558 -0.33480 -0.32993 -0.32264 -0.31828 -0.00618 0.02095 0.02524 0.02969 0.05661 0.06981 0.08030 0.08551 0.10545 0.11534 0.12374 0.12674 0.13686 0.14010 0.14244 0.15199 0.15654 0.16525 0.16674 0.17659 0.18646 0.19364 0.20185 0.20454 0.20867 0.21197 0.22178 0.22945 0.23482 0.24291 0.24685 0.25398 0.25671 0.26250 0.26950 0.27100 0.27656 0.28243 0.28666 0.29039 0.29510 0.30103 0.30554 0.31261 0.31605 0.32642 0.33161 0.33613 0.34359 0.35482 0.36824 0.38671 0.39885 0.40393 0.41080 0.43686 0.45842 0.46594 0.47685 0.48684 0.50101 0.51030 0.52355 0.53269 0.54880 0.55079 0.55882 0.56193 0.57096 0.58411 0.58782 0.60130 0.62088 0.63826 0.65599 0.66810 0.68497 0.68660 0.69988 0.77102 0.93390 0.93976 0.95292 0.96938 0.98433 0.99035 0.99598 1.00415 1.01839 1.03756 1.04449 1.04799 1.06555 1.07240 1.08368 1.09538 1.10223 1.10794 1.11322 1.13789 1.15893 1.17102 1.17949 1.20050 1.22619 1.24060 1.26819 1.27549 1.30082 1.31303 1.32019 1.32790 1.33242 1.34278 1.34894 1.36491 1.36687 1.39135 1.39515 1.40138 1.40893 1.41879 1.42342 1.44037 1.44660 1.46089 1.47066 1.48980 1.49964 1.51361 1.51642 1.52887 1.56350 1.57153 1.58669 1.60286 1.61357 1.63095 1.65922 1.67153 1.68476 1.71172 1.71442 1.72885 1.76944 1.81659 1.81992 1.85218 1.89195 1.98718 2.00922 2.01327 2.01981 2.03749 2.04479 2.08812 2.09973 2.12368 2.21181 2.23429 2.25009 2.29077 2.30178 2.31771 2.35563 2.40257 2.42436 2.45112 2.47795 2.49282 2.58369 2.61455 2.62813 2.65734 2.69459 2.72014 2.73173 2.74525 2.75922 2.78515 2.79608 2.81755 2.83269 2.89011 3.08045 3.08207 3.09738 3.10857 3.11171 3.11991 3.13568 3.15453 3.15619 3.17868 3.19151 3.19460 3.20601 3.27772 3.28839 3.29519 3.30376 3.32560 3.33455 3.35459 3.49840 3.52741 3.68011 3.70203 3.71146 3.72602 3.75776 3.78605 3.80254 3.81041 3.82168 3.83657 3.84176 3.85989 3.87587 3.88997 3.90989 3.91318 3.91917 3.92404 3.94227 3.95407 3.96665 3.97317 4.09697 4.22602 4.23937 4.36077 4.65147 4.65394 4.96163 4.99546 5.01944 5.03334 5.05397 5.09147 5.17048 5.31045 5.36921 5.39377 5.40542 5.42688 5.48856 5.55366 5.64249 5.65657 5.66061 5.69240 5.73643 5.73933 5.75661 6.31070 6.31825 6.33465 6.39230 6.41372 6.44101 6.46593 6.57809 6.64623 14.54585 49.86176 49.89632 49.90850 49.91838 49.93242 49.95122 49.96722 66.82870 66.84922 66.85905 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.673090 0.484118 0.521245 0.319150 -0.648897 0.302697 -0.874906 0.502236 0.349564 0.345832 -0.692815 0.399233 -0.725940 0.410203 0.313084 -0.745185 0.327613 0.420726 -0.741696 0.394598 0.359261 0.996451 -0.458156 -0.454428 -0.430899 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.834510 0.003364 -0.529074 0.025568 -0.002653 0.003154 0.012163 0.996451 -0.458156 -0.454428 -0.430899 0.00000 1.14125426e+00 3.13844534e-01 -2.13233147e-01 9.38819981e+01 -3.36255619e-01 9.52854471e+01 6.88396547e-01 6.68574121e-01 9.27308977e+01 -12.5841 -3.3291 -0.0003 0.0004 0.0006 19.8863 38.2771 40.4932 48.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0718 39.9572 47.9887 60.3267 66.5891 73.2466 75.1499 91.2151 111.5427 159.3457 172.4160 181.4971 210.0848 221.8007 223.1107 246.5887 270.4729 292.8389 302.1222 307.7757 319.3082 348.9161 352.6151 363.9766 370.6652 399.1155 414.2388 475.1393 487.5107 505.9383 512.1935 517.8966 553.3954 633.0268 657.7922 700.7564 728.0836 745.2868 770.3224 828.2920 877.7046 902.9894 952.2223 982.3537 990.9127 1054.2857 1144.4794 1358.2741 1588.6273 1615.7425 1619.1982 1632.2913 1652.3380 1713.8297 1744.0823 2490.5041 2648.5392 2859.8329 3209.3505 3382.5787 3433.2395 3503.1212 3553.4440 3624.5383 3815.6470 3816.9343 3818.8957 3825.7882 3827.5964 7.7074 8.1803 7.4593 6.1547 8.6460 6.1992 5.5530 5.5426 6.6649 6.3471 6.4235 4.3641 6.3135 4.5125 5.6378 5.5010 1.1207 4.3429 1.1339 3.9933 1.2308 6.3256 1.8289 1.8393 1.1807 1.1199 1.2639 1.1268 4.7992 10.3655 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0760023 2.636E-9 2.285E-5 0.185707 0.2061437 -859.8698585 -859.8689144 -859.9391278 -13.048538,10.6597757,2.3887623,-10.4515155,8.8322641,-4.7869136 C01 [X(B1F3H14O7)] 1.0210663 0.6324564 -0.062053 -1.3685835 -0.1663296 0.0023786 -0.1715257 -0.8947663 0.2207992 -0.0256679 0.2142107 -1.351368 0.5502348 -0.2781453 0.3966958 -0.2821012 0.7286341 -0.4792051 0.3959431 -0.4837899 1.1058102 0.9768273 0.1017218 -0.6813975 0.0958288 0.41393 -0.1035671 -0.6806505 -0.1004176 1.0600482 0.3847462 -0.0191186 0.0442462 -0.0446035 0.3492148 0.0514375 0.032621 0.0104569 0.4092461 -0.91225 0.0737778 0.0130987 0.0463559 -0.8072159 -0.0943694 0.0089587 -0.1049018 -1.1197832 0.8027873 -0.0624882 0.0583342 -0.0557429 0.3319138 0.0042196 0.0870642 0.0022141 0.4371378 -1.0647163 -0.3077491 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0.000002687 0.000020521 -0.000005376 0.000007627 0.000000668 0.000010966 -0.000045579 0.000008712 -0.000041849 -0.000043624 -0.000001280 0.000008484 0.000006859 -0.000024827 -0.000019989 -0.000016999 -0.000001909 -0.000000203 0.000003107 0.000017753 -0.000021476 0.000022475 -0.000000112 0.000011972 -0.000008184 0.000009454 0.000003959 0.000002516 -0.000015762 0.000007758 0.000006314 -0.000004242 -0.000047367 0.000021918 0.000030539 0.000004215 0.000001985 0.000010755 -0.000012129 -0.000010342 0.000002865 0.000008697 0.000006579 -0.000003904 0.000018209 0.000017026 0.000005054 0.000007048 0.000004006 0.000011605 -0.000012641 0.000114778 -0.000017772 0.000043320 -0.000056337 -0.000012229 -0.000006087 -0.000019725 -0.000003999 0.000011704 -0.000019198 -0.000005732 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1603965648 25 25 25 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) -0.0263409509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025740 0.000000 1.031151 1.654039 0.000000 3.049192 2.076047 3.697776 0.000000 3.746695 3.179878 3.760102 3.182641 0.000000 3.699277 3.257988 3.869981 3.306977 0.975204 0.000000 2.594727 3.049393 3.086512 4.235401 3.949174 3.289795 0.000000 1.016199 1.644580 1.659894 3.341214 3.619885 3.319347 1.578693 0.000000 4.686022 4.049792 4.699838 3.682631 0.965873 1.547705 4.793696 4.564461 0.000000 3.028334 3.636887 3.565936 4.876506 4.907885 4.245213 0.965823 2.080291 5.753622 0.000000 2.563976 1.540830 2.995835 0.966183 2.729048 3.049066 4.112136 3.013971 3.339899 4.820050 0.000000 2.882073 1.975494 3.158323 1.554228 1.760321 2.177516 3.960734 3.108177 2.360724 4.796017 0.985966 0.000000 4.148674 4.666721 3.875181 6.097610 4.267822 3.813567 2.797415 3.447827 4.975486 3.254550 5.625871 5.134534 0.000000 3.468849 3.993862 3.410781 5.387090 3.975865 3.412848 1.819241 2.642698 4.760595 2.317944 5.010891 4.605738 0.980475 0.000000 4.910785 5.331163 4.725850 6.539589 4.480024 3.915727 3.216264 4.133140 5.054709 3.670261 6.145321 5.559155 0.965321 1.541942 0.000000 2.547734 2.978162 1.518317 4.838352 4.166267 4.475407 4.184243 3.026277 5.013203 4.690492 3.979982 3.954613 3.950539 3.858242 4.840260 0.000000 3.052789 3.695478 2.071191 5.664679 4.978586 5.188094 4.414235 3.409833 5.837426 4.767735 4.851688 4.850044 3.908896 3.915415 4.847647 0.965978 0.000000 2.912594 3.214857 1.987976 4.897544 3.564903 3.880364 4.038587 3.147798 4.363083 4.675087 4.036496 3.765516 3.350302 3.403312 4.162016 0.994170 1.565452 0.000000 3.897429 3.993358 3.254434 5.228387 2.836204 3.090018 4.130778 3.781717 3.439408 4.926897 4.463964 3.829583 2.774755 3.079111 3.270445 2.695055 3.143069 1.707981 0.000000 3.846537 4.107849 3.313623 5.446777 3.155277 3.100900 3.524912 3.498022 3.820600 4.261617 4.782938 4.174523 1.798460 2.202965 2.314400 2.987709 3.244137 2.095274 0.982828 0.000000 3.689385 3.555269 3.240159 4.474375 1.867215 2.224348 3.942078 3.573795 2.477333 4.835880 3.759811 3.011154 3.157399 3.229814 3.541524 3.035127 3.684123 2.155279 0.977496 1.548964 0.000000 3.479740 3.534700 4.108166 3.970581 3.694485 2.836256 1.462481 2.576477 4.348734 2.024940 4.104878 3.824756 3.605918 2.716670 3.690626 5.245836 5.638726 4.974047 4.715107 4.183278 4.268146 0.000000 3.982330 3.857950 4.369557 4.108108 2.762479 1.797505 2.337049 3.198587 3.254263 3.145797 4.104434 3.502728 3.321154 2.702197 3.209834 5.216914 5.708502 4.702565 3.990751 3.536064 3.425029 1.430581 0.000000 3.408691 3.168764 4.254475 3.004504 3.794800 3.098917 2.379121 2.783472 4.389439 2.822617 3.426799 3.368465 4.831932 3.925385 5.016002 5.583931 6.110549 5.459946 5.413163 5.088200 4.810595 1.414160 2.301601 0.000000 4.724297 4.877133 5.361129 5.220505 4.955126 4.027007 2.368308 3.769451 5.502382 2.436294 5.460698 5.196294 4.194216 3.380326 4.051993 6.473231 6.748393 6.192338 5.838266 5.170638 5.471015 1.409968 2.312969 2.303582 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9261,.9883,-1.6744;.892,1.7526,-.9911;1.8177,.4915,-1.5283;.0612,3.2976,.1191;.799,.8928,2.0689;-.0609,.4856,1.8551;-1.0315,-.6115,-1.0906;.1654,.3516,-1.4538;.7557,1.12,3.0066;-1.4573,-.8637,-1.92;.8954,2.8102,.1294;.8523,2.23,.9254;.3814,-2.7893,-.0483;-.1571,-2.0582,-.4181;-.1951,-3.2196,.5955;3.1308,-.1996,-1.2064;3.3094,-.9128,-1.833;2.936,-.6411,-.3372;2.3769,-1.2761,1.1465;1.6682,-1.8621,.7995;1.8966,-.5249,1.5473;-2.0026,-.0852,-.132;-1.5044,-.3484,1.183;-2.1616,1.3135,-.2674;-3.2556,-.7137,-.2832; 0.7966341 0.5329681 0.4552149 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= 326 RedAO= T EigKep= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076002263298 -860.076002263 1 8.572745204656e+02 -3.659442757460e+03 1.131946908708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT72.300S Tue Apr 25 05:34:30 2023 -24.64684 -24.63946 -24.63643 -19.17516 -19.14051 -19.13771 -19.13485 -19.13127 -19.12537 -19.11585 -6.85531 -1.19631 -1.15477 -1.14887 -1.07974 -1.03347 -1.02579 -1.02118 -1.01762 -1.00881 -0.99725 -0.57965 -0.57475 -0.57016 -0.55171 -0.54271 -0.54068 -0.53570 -0.52608 -0.52332 -0.49821 -0.49597 -0.44489 -0.43146 -0.42709 -0.41579 -0.41456 -0.40935 -0.40552 -0.40088 -0.39260 -0.38532 -0.38251 -0.36791 -0.36137 -0.34213 -0.33558 -0.33480 -0.32993 -0.32264 -0.31828 -0.00618 0.02095 0.02524 0.02969 0.05661 0.06981 0.08030 0.08551 0.10545 0.11534 0.12374 0.12674 0.13686 0.14010 0.14244 0.15199 0.15654 0.16525 0.16674 0.17659 0.18646 0.19364 0.20185 0.20454 0.20867 0.21197 0.22178 0.22945 0.23482 0.24291 0.24685 0.25398 0.25671 0.26250 0.26950 0.27100 0.27656 0.28243 0.28666 0.29039 0.29510 0.30103 0.30554 0.31261 0.31605 0.32642 0.33161 0.33613 0.34359 0.35482 0.36824 0.38671 0.39885 0.40393 0.41080 0.43686 0.45842 0.46594 0.47685 0.48684 0.50101 0.51030 0.52355 0.53269 0.54880 0.55079 0.55882 0.56193 0.57096 0.58411 0.58782 0.60130 0.62088 0.63826 0.65599 0.66810 0.68497 0.68660 0.69988 0.77102 0.93390 0.93976 0.95292 0.96938 0.98433 0.99035 0.99598 1.00415 1.01839 1.03756 1.04449 1.04799 1.06555 1.07240 1.08368 1.09538 1.10223 1.10794 1.11322 1.13789 1.15893 1.17102 1.17949 1.20050 1.22619 1.24060 1.26819 1.27549 1.30082 1.31303 1.32019 1.32790 1.33242 1.34278 1.34894 1.36491 1.36687 1.39135 1.39515 1.40138 1.40893 1.41879 1.42342 1.44037 1.44660 1.46089 1.47066 1.48980 1.49964 1.51361 1.51642 1.52887 1.56350 1.57153 1.58669 1.60286 1.61357 1.63095 1.65922 1.67153 1.68476 1.71172 1.71442 1.72885 1.76944 1.81659 1.81992 1.85218 1.89195 1.98718 2.00922 2.01327 2.01981 2.03749 2.04479 2.08812 2.09973 2.12368 2.21181 2.23429 2.25009 2.29077 2.30178 2.31771 2.35563 2.40257 2.42436 2.45112 2.47795 2.49282 2.58369 2.61455 2.62813 2.65734 2.69459 2.72014 2.73173 2.74525 2.75922 2.78515 2.79608 2.81755 2.83269 2.89011 3.08045 3.08207 3.09738 3.10857 3.11171 3.11991 3.13568 3.15453 3.15619 3.17868 3.19151 3.19460 3.20601 3.27772 3.28840 3.29519 3.30376 3.32560 3.33455 3.35459 3.49840 3.52741 3.68011 3.70203 3.71146 3.72602 3.75776 3.78605 3.80254 3.81041 3.82168 3.83657 3.84176 3.85989 3.87587 3.88997 3.90989 3.91318 3.91917 3.92404 3.94227 3.95407 3.96665 3.97317 4.09697 4.22602 4.23937 4.36077 4.65147 4.65394 4.96163 4.99546 5.01944 5.03334 5.05397 5.09147 5.17048 5.31045 5.36921 5.39377 5.40542 5.42688 5.48856 5.55366 5.64249 5.65657 5.66061 5.69240 5.73643 5.73933 5.75661 6.31070 6.31825 6.33465 6.39230 6.41372 6.44101 6.46593 6.57809 6.64623 14.54585 49.86176 49.89632 49.90850 49.91838 49.93242 49.95122 49.96722 66.82870 66.84922 66.85905 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.673090 0.484118 0.521245 0.319150 -0.648897 0.302697 -0.874906 0.502236 0.349564 0.345832 -0.692815 0.399233 -0.725940 0.410203 0.313084 -0.745185 0.327613 0.420726 -0.741696 0.394598 0.359261 0.996450 -0.458156 -0.454428 -0.430898 0.00000 2.9008 0.7977 -0.5420 3.0569 -98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264 -25.5536 5.0208 20.5328 -0.3279 -3.2682 9.0264 25.5395 14.1408 20.2328 -26.1726 -7.6864 -25.9866 1.0767 5.0412 14.8887 15.8032 -1861.6144 -898.7735 -416.8392 -50.5267 -78.5174 -5.3960 -34.3717 8.1628 88.7686 -462.6499 -322.7296 -229.7708 67.3188 -22.5817 7.9775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760023 RMSD=2.514e-09 Dipole=1.0210663,0.6324571,-0.0620526 Quadrupole=-13.0485353,10.6597744,2.3887609,-10.4515154,8.8322631,-4.7869126 PG=C01 [X(B1F3H14O7)] 0 0.5078902539 2.0351056808 0.5473234225 0 0.9362010608 1.5063230667 1.314839747 0 1.2205236577 2.1251818457 -0.1924824069 0 1.0244796185 0.431066589 3.0885363493 0 1.7501365483 -1.4977573287 0.6631978055 0 0.7964753564 -1.6528615937 0.5309288117 0 -1.4499202584 0.5850891832 -0.3454474215 0 -0.2592063101 1.4751573668 0.1858247689 0 2.118969773 -2.3481885757 0.9345620719 0 -2.2027114495 1.1722932134 -0.49142678 0 1.638415587 0.6293100912 2.3693064515 0 1.7370106225 -0.213188292 1.8667094613 0 -0.3973120575 -0.2378881145 -2.8031401916 0 -0.8151299214 0.0351615586 -1.9592187702 0 -0.7887556422 -1.0966223385 -3.0060976671 0 2.320222824 2.1650217115 -1.2385991372 0 2.0551829021 2.697897086 -1.9994609974 0 2.3484528693 1.2244646972 -1.5594259869 0 2.2269662423 -0.4395824076 -1.9246489158 0 1.3104118154 -0.4471614394 -2.2793623993 0 2.1507122441 -0.8591830166 -1.0450923117 0 -1.8175967109 -0.5529627452 0.4962786353 0 -0.9605772386 -1.6454001652 0.15180607 0 -1.6310274882 -0.2667561266 1.868548594 0 -3.1575671078 -0.9331406019 0.2772923439 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1603965648 25 25 25 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) -0.0263409509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025740 0.000000 1.031151 1.654039 0.000000 3.049192 2.076047 3.697776 0.000000 3.746695 3.179878 3.760102 3.182641 0.000000 3.699277 3.257988 3.869981 3.306977 0.975204 0.000000 2.594727 3.049393 3.086512 4.235401 3.949174 3.289795 0.000000 1.016199 1.644580 1.659894 3.341214 3.619885 3.319347 1.578693 0.000000 4.686022 4.049792 4.699838 3.682631 0.965873 1.547705 4.793696 4.564461 0.000000 3.028334 3.636887 3.565936 4.876506 4.907885 4.245213 0.965823 2.080291 5.753622 0.000000 2.563976 1.540830 2.995835 0.966183 2.729048 3.049066 4.112136 3.013971 3.339899 4.820050 0.000000 2.882073 1.975494 3.158323 1.554228 1.760321 2.177516 3.960734 3.108177 2.360724 4.796017 0.985966 0.000000 4.148674 4.666721 3.875181 6.097610 4.267822 3.813567 2.797415 3.447827 4.975486 3.254550 5.625871 5.134534 0.000000 3.468849 3.993862 3.410781 5.387090 3.975865 3.412848 1.819241 2.642698 4.760595 2.317944 5.010891 4.605738 0.980475 0.000000 4.910785 5.331163 4.725850 6.539589 4.480024 3.915727 3.216264 4.133140 5.054709 3.670261 6.145321 5.559155 0.965321 1.541942 0.000000 2.547734 2.978162 1.518317 4.838352 4.166267 4.475407 4.184243 3.026277 5.013203 4.690492 3.979982 3.954613 3.950539 3.858242 4.840260 0.000000 3.052789 3.695478 2.071191 5.664679 4.978586 5.188094 4.414235 3.409833 5.837426 4.767735 4.851688 4.850044 3.908896 3.915415 4.847647 0.965978 0.000000 2.912594 3.214857 1.987976 4.897544 3.564903 3.880364 4.038587 3.147798 4.363083 4.675087 4.036496 3.765516 3.350302 3.403312 4.162016 0.994170 1.565452 0.000000 3.897429 3.993358 3.254434 5.228387 2.836204 3.090018 4.130778 3.781717 3.439408 4.926897 4.463964 3.829583 2.774755 3.079111 3.270445 2.695055 3.143069 1.707981 0.000000 3.846537 4.107849 3.313623 5.446777 3.155277 3.100900 3.524912 3.498022 3.820600 4.261617 4.782938 4.174523 1.798460 2.202965 2.314400 2.987709 3.244137 2.095274 0.982828 0.000000 3.689385 3.555269 3.240159 4.474375 1.867215 2.224348 3.942078 3.573795 2.477333 4.835880 3.759811 3.011154 3.157399 3.229814 3.541524 3.035127 3.684123 2.155279 0.977496 1.548964 0.000000 3.479740 3.534700 4.108166 3.970581 3.694485 2.836256 1.462481 2.576477 4.348734 2.024940 4.104878 3.824756 3.605918 2.716670 3.690626 5.245836 5.638726 4.974047 4.715107 4.183278 4.268146 0.000000 3.982330 3.857950 4.369557 4.108108 2.762479 1.797505 2.337049 3.198587 3.254263 3.145797 4.104434 3.502728 3.321154 2.702197 3.209834 5.216914 5.708502 4.702565 3.990751 3.536064 3.425029 1.430581 0.000000 3.408691 3.168764 4.254475 3.004504 3.794800 3.098917 2.379121 2.783472 4.389439 2.822617 3.426799 3.368465 4.831932 3.925385 5.016002 5.583931 6.110549 5.459946 5.413163 5.088200 4.810595 1.414160 2.301601 0.000000 4.724297 4.877133 5.361129 5.220505 4.955126 4.027007 2.368308 3.769451 5.502382 2.436294 5.460698 5.196294 4.194216 3.380326 4.051993 6.473231 6.748393 6.192338 5.838266 5.170638 5.471015 1.409968 2.312969 2.303582 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9261,.9883,-1.6744;.892,1.7526,-.9911;1.8177,.4915,-1.5283;.0612,3.2976,.1191;.799,.8928,2.0689;-.0609,.4856,1.8551;-1.0315,-.6115,-1.0906;.1654,.3516,-1.4538;.7557,1.12,3.0066;-1.4573,-.8637,-1.92;.8954,2.8102,.1294;.8523,2.23,.9254;.3814,-2.7893,-.0483;-.1571,-2.0582,-.4181;-.1951,-3.2196,.5955;3.1308,-.1996,-1.2064;3.3094,-.9128,-1.833;2.936,-.6411,-.3372;2.3769,-1.2761,1.1465;1.6682,-1.8621,.7995;1.8966,-.5249,1.5473;-2.0026,-.0852,-.132;-1.5044,-.3484,1.183;-2.1616,1.3135,-.2674;-3.2556,-.7137,-.2832; 0.7966341 0.5329681 0.4552149 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= 326 RedAO= T EigKep= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076002263298 -860.076002263 1 8.572745204656e+02 -3.659442757460e+03 1.131946908708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. 1 Singlet-A 7.7279 160.44 0.0420 0.000 50 52 0.32035 51 52 0.59841 51 54 0.12947 -859.792008676 2 Singlet-A 7.7443 160.10 0.0210 0.000 50 52 0.59156 50 54 0.13305 51 52 -0.32694 3 Singlet-A 7.9156 156.63 0.0447 0.000 49 52 0.68318 49 53 -0.11079 4 Singlet-A 8.0829 153.39 0.0660 0.000 48 52 0.65987 48 53 0.18864 5 Singlet-A 8.1717 151.72 0.0333 0.000 46 52 -0.12865 47 52 0.65249 47 53 0.15238 6 Singlet-A 8.3601 148.30 0.0888 0.000 46 52 0.64448 46 53 0.10351 47 52 0.13109 47 54 0.10298 7 Singlet-A 8.6261 143.73 0.0012 0.000 50 53 0.11130 51 53 0.67494 8 Singlet-A 8.6611 143.15 0.0113 0.000 49 53 -0.12504 50 52 0.16069 50 53 0.56293 50 54 -0.26426 51 53 -0.14694 51 54 -0.10671 9 Singlet-A 8.7066 142.40 0.0261 0.000 50 53 0.10902 51 52 -0.15243 51 54 0.63984 51 55 -0.11344 51 56 0.13695 10 Singlet-A 8.7395 141.87 0.0210 0.000 45 52 -0.12013 49 52 0.12724 49 53 0.47013 50 53 -0.10373 50 54 -0.39013 50 55 -0.15119 11 Singlet-A 8.7927 141.01 0.0390 0.000 45 52 0.58508 45 53 -0.10165 49 53 0.29289 50 53 0.11925 50 54 0.16269 12 Singlet-A 8.8071 140.78 0.0087 0.000 45 52 -0.34117 49 53 0.31211 50 53 0.31134 50 54 0.39576 13 Singlet-A 8.8614 139.91 0.0069 0.000 50 54 -0.14325 51 54 0.14365 51 55 0.64110 51 56 -0.14029 14 Singlet-A 8.9092 139.16 0.0002 0.000 48 53 -0.11740 49 54 0.46360 50 55 0.46333 51 55 -0.10854 15 Singlet-A 8.9282 138.87 0.0034 0.000 49 53 -0.14478 49 54 0.47040 49 55 0.10540 50 54 0.10883 50 55 -0.45946 16 Singlet-A 8.9396 138.69 0.0285 0.000 44 52 -0.15225 47 53 -0.20257 48 52 -0.19779 48 53 0.57474 48 55 0.10836 49 54 0.11569 17 Singlet-A 8.9790 138.08 0.0010 0.000 44 52 0.62982 47 53 0.12133 48 53 0.18990 18 Singlet-A 9.0142 137.54 0.0047 0.000 44 52 -0.21078 46 52 0.15049 46 53 -0.21964 46 54 0.10446 47 52 -0.15329 47 53 0.51812 47 54 -0.17444 48 53 0.13452 19 Singlet-A 9.0477 137.03 0.0091 0.000 49 53 -0.13479 49 55 0.65385 50 55 0.10046 20 Singlet-A 9.1244 135.88 0.0267 0.000 46 52 -0.12824 46 54 0.13473 46 55 -0.14236 46 56 0.13792 47 52 -0.11125 47 54 0.43210 47 55 -0.25395 47 56 0.19593 48 54 0.20343 48 55 -0.14174 49 55 0.10909 PT3400.200S Tue Apr 25 05:41:38 2023 -24.64684 -24.63946 -24.63643 -19.17516 -19.14051 -19.13771 -19.13485 -19.13127 -19.12537 -19.11585 -6.85531 -1.19631 -1.15477 -1.14887 -1.07974 -1.03347 -1.02579 -1.02118 -1.01762 -1.00881 -0.99725 -0.57965 -0.57475 -0.57016 -0.55171 -0.54271 -0.54068 -0.53570 -0.52608 -0.52332 -0.49821 -0.49597 -0.44489 -0.43146 -0.42709 -0.41579 -0.41456 -0.40935 -0.40552 -0.40088 -0.39260 -0.38532 -0.38251 -0.36791 -0.36137 -0.34213 -0.33558 -0.33480 -0.32993 -0.32264 -0.31828 -0.00618 0.02095 0.02524 0.02969 0.05661 0.06981 0.08030 0.08551 0.10545 0.11534 0.12374 0.12674 0.13686 0.14010 0.14244 0.15199 0.15654 0.16525 0.16674 0.17659 0.18646 0.19364 0.20185 0.20454 0.20867 0.21197 0.22178 0.22945 0.23482 0.24291 0.24685 0.25398 0.25671 0.26250 0.26950 0.27100 0.27656 0.28243 0.28666 0.29039 0.29510 0.30103 0.30554 0.31261 0.31605 0.32642 0.33161 0.33613 0.34359 0.35482 0.36824 0.38671 0.39885 0.40393 0.41080 0.43686 0.45842 0.46594 0.47685 0.48684 0.50101 0.51030 0.52355 0.53269 0.54880 0.55079 0.55882 0.56193 0.57096 0.58411 0.58782 0.60130 0.62088 0.63826 0.65599 0.66810 0.68497 0.68660 0.69988 0.77102 0.93390 0.93976 0.95292 0.96938 0.98433 0.99035 0.99598 1.00415 1.01839 1.03756 1.04449 1.04799 1.06555 1.07240 1.08368 1.09538 1.10223 1.10794 1.11322 1.13789 1.15893 1.17102 1.17949 1.20050 1.22619 1.24060 1.26819 1.27549 1.30082 1.31303 1.32019 1.32790 1.33242 1.34278 1.34894 1.36491 1.36687 1.39135 1.39515 1.40138 1.40893 1.41879 1.42342 1.44037 1.44660 1.46089 1.47066 1.48980 1.49964 1.51361 1.51642 1.52887 1.56350 1.57153 1.58669 1.60286 1.61357 1.63095 1.65922 1.67153 1.68476 1.71172 1.71442 1.72885 1.76944 1.81659 1.81992 1.85218 1.89195 1.98718 2.00922 2.01327 2.01981 2.03749 2.04479 2.08812 2.09973 2.12368 2.21181 2.23429 2.25009 2.29077 2.30178 2.31771 2.35563 2.40257 2.42436 2.45112 2.47795 2.49282 2.58369 2.61455 2.62813 2.65734 2.69459 2.72014 2.73173 2.74525 2.75922 2.78515 2.79608 2.81755 2.83269 2.89011 3.08045 3.08207 3.09738 3.10857 3.11171 3.11991 3.13568 3.15453 3.15619 3.17868 3.19151 3.19460 3.20601 3.27772 3.28840 3.29519 3.30376 3.32560 3.33455 3.35459 3.49840 3.52741 3.68011 3.70203 3.71146 3.72602 3.75776 3.78605 3.80254 3.81041 3.82168 3.83657 3.84176 3.85989 3.87587 3.88997 3.90989 3.91318 3.91917 3.92404 3.94227 3.95407 3.96665 3.97317 4.09697 4.22602 4.23937 4.36077 4.65147 4.65394 4.96163 4.99546 5.01944 5.03334 5.05397 5.09147 5.17048 5.31045 5.36921 5.39377 5.40542 5.42688 5.48856 5.55366 5.64249 5.65657 5.66061 5.69240 5.73643 5.73933 5.75661 6.31070 6.31825 6.33465 6.39230 6.41372 6.44101 6.46593 6.57809 6.64623 14.54585 49.86176 49.89632 49.90850 49.91838 49.93242 49.95122 49.96722 66.82870 66.84922 66.85905 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.673090 0.484118 0.521245 0.319150 -0.648897 0.302697 -0.874906 0.502236 0.349564 0.345832 -0.692815 0.399233 -0.725940 0.410203 0.313084 -0.745185 0.327613 0.420726 -0.741696 0.394598 0.359261 0.996450 -0.458156 -0.454428 -0.430898 -0.00000 2.9008 0.7977 -0.5420 3.0569 -98.5331 -67.9587 -52.4467 -0.3279 -3.2682 9.0264 -25.5536 5.0208 20.5328 -0.3279 -3.2682 9.0264 25.5395 14.1408 20.2328 -26.1726 -7.6864 -25.9866 1.0767 5.0412 14.8887 15.8032 -1861.6144 -898.7735 -416.8392 -50.5267 -78.5174 -5.3960 -34.3717 8.1628 88.7686 -462.6499 -322.7296 -229.7708 67.3188 -22.5817 7.9775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760023 RMSD=2.514e-09 PG=C01 [X(B1F3H14O7)] 0 0.5078902539 2.0351056808 0.5473234225 0 0.9362010608 1.5063230667 1.314839747 0 1.2205236577 2.1251818457 -0.1924824069 0 1.0244796185 0.431066589 3.0885363493 0 1.7501365483 -1.4977573287 0.6631978055 0 0.7964753564 -1.6528615937 0.5309288117 0 -1.4499202584 0.5850891832 -0.3454474215 0 -0.2592063101 1.4751573668 0.1858247689 0 2.118969773 -2.3481885757 0.9345620719 0 -2.2027114495 1.1722932134 -0.49142678 0 1.638415587 0.6293100912 2.3693064515 0 1.7370106225 -0.213188292 1.8667094613 0 -0.3973120575 -0.2378881145 -2.8031401916 0 -0.8151299214 0.0351615586 -1.9592187702 0 -0.7887556422 -1.0966223385 -3.0060976671 0 2.320222824 2.1650217115 -1.2385991372 0 2.0551829021 2.697897086 -1.9994609974 0 2.3484528693 1.2244646972 -1.5594259869 0 2.2269662423 -0.4395824076 -1.9246489158 0 1.3104118154 -0.4471614394 -2.2793623993 0 2.1507122441 -0.8591830166 -1.0450923117 0 -1.8175967109 -0.5529627452 0.4962786353 0 -0.9605772386 -1.6454001652 0.15180607 0 -1.6310274882 -0.2667561266 1.868548594 0 -3.1575671078 -0.9331406019 0.2772923439 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5079,2.0351,.5473;.9362,1.5063,1.3148;1.2205,2.1252,-.1925;1.0245,.4311,3.0885;1.7501,-1.4978,.6632;.7965,-1.6529,.5309;-1.4499,.5851,-.3454;-.2592,1.4752,.1858;2.119,-2.3482,.9346;-2.2027,1.1723,-.4914;1.6384,.6293,2.3693;1.737,-.2132,1.8667;-.3973,-.2379,-2.8031;-.8151,.0352,-1.9592;-.7888,-1.0966,-3.0061;2.3202,2.165,-1.2386;2.0552,2.6979,-1.9995;2.3485,1.2245,-1.5594;2.227,-.4396,-1.9246;1.3104,-.4472,-2.2794;2.1507,-.8592,-1.0451;-1.8176,-.553,.4963;-.9606,-1.6454,.1518;-1.631,-.2668,1.8685;-3.1576,-.9331,.2773; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 810.1603965648 25 25 25 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) -0.0263409509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025740 0.000000 1.031151 1.654039 0.000000 3.049192 2.076047 3.697776 0.000000 3.746695 3.179878 3.760102 3.182641 0.000000 3.699277 3.257988 3.869981 3.306977 0.975204 0.000000 2.594727 3.049393 3.086512 4.235401 3.949174 3.289795 0.000000 1.016199 1.644580 1.659894 3.341214 3.619885 3.319347 1.578693 0.000000 4.686022 4.049792 4.699838 3.682631 0.965873 1.547705 4.793696 4.564461 0.000000 3.028334 3.636887 3.565936 4.876506 4.907885 4.245213 0.965823 2.080291 5.753622 0.000000 2.563976 1.540830 2.995835 0.966183 2.729048 3.049066 4.112136 3.013971 3.339899 4.820050 0.000000 2.882073 1.975494 3.158323 1.554228 1.760321 2.177516 3.960734 3.108177 2.360724 4.796017 0.985966 0.000000 4.148674 4.666721 3.875181 6.097610 4.267822 3.813567 2.797415 3.447827 4.975486 3.254550 5.625871 5.134534 0.000000 3.468849 3.993862 3.410781 5.387090 3.975865 3.412848 1.819241 2.642698 4.760595 2.317944 5.010891 4.605738 0.980475 0.000000 4.910785 5.331163 4.725850 6.539589 4.480024 3.915727 3.216264 4.133140 5.054709 3.670261 6.145321 5.559155 0.965321 1.541942 0.000000 2.547734 2.978162 1.518317 4.838352 4.166267 4.475407 4.184243 3.026277 5.013203 4.690492 3.979982 3.954613 3.950539 3.858242 4.840260 0.000000 3.052789 3.695478 2.071191 5.664679 4.978586 5.188094 4.414235 3.409833 5.837426 4.767735 4.851688 4.850044 3.908896 3.915415 4.847647 0.965978 0.000000 2.912594 3.214857 1.987976 4.897544 3.564903 3.880364 4.038587 3.147798 4.363083 4.675087 4.036496 3.765516 3.350302 3.403312 4.162016 0.994170 1.565452 0.000000 3.897429 3.993358 3.254434 5.228387 2.836204 3.090018 4.130778 3.781717 3.439408 4.926897 4.463964 3.829583 2.774755 3.079111 3.270445 2.695055 3.143069 1.707981 0.000000 3.846537 4.107849 3.313623 5.446777 3.155277 3.100900 3.524912 3.498022 3.820600 4.261617 4.782938 4.174523 1.798460 2.202965 2.314400 2.987709 3.244137 2.095274 0.982828 0.000000 3.689385 3.555269 3.240159 4.474375 1.867215 2.224348 3.942078 3.573795 2.477333 4.835880 3.759811 3.011154 3.157399 3.229814 3.541524 3.035127 3.684123 2.155279 0.977496 1.548964 0.000000 3.479740 3.534700 4.108166 3.970581 3.694485 2.836256 1.462481 2.576477 4.348734 2.024940 4.104878 3.824756 3.605918 2.716670 3.690626 5.245836 5.638726 4.974047 4.715107 4.183278 4.268146 0.000000 3.982330 3.857950 4.369557 4.108108 2.762479 1.797505 2.337049 3.198587 3.254263 3.145797 4.104434 3.502728 3.321154 2.702197 3.209834 5.216914 5.708502 4.702565 3.990751 3.536064 3.425029 1.430581 0.000000 3.408691 3.168764 4.254475 3.004504 3.794800 3.098917 2.379121 2.783472 4.389439 2.822617 3.426799 3.368465 4.831932 3.925385 5.016002 5.583931 6.110549 5.459946 5.413163 5.088200 4.810595 1.414160 2.301601 0.000000 4.724297 4.877133 5.361129 5.220505 4.955126 4.027007 2.368308 3.769451 5.502382 2.436294 5.460698 5.196294 4.194216 3.380326 4.051993 6.473231 6.748393 6.192338 5.838266 5.170638 5.471015 1.409968 2.312969 2.303582 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9261,.9883,-1.6744;.892,1.7526,-.9911;1.8177,.4915,-1.5283;.0612,3.2976,.1191;.799,.8928,2.0689;-.0609,.4856,1.8551;-1.0315,-.6115,-1.0906;.1654,.3516,-1.4538;.7557,1.12,3.0066;-1.4573,-.8637,-1.92;.8954,2.8102,.1294;.8523,2.23,.9254;.3814,-2.7893,-.0483;-.1571,-2.0582,-.4181;-.1951,-3.2196,.5955;3.1308,-.1996,-1.2064;3.3094,-.9128,-1.833;2.936,-.6411,-.3372;2.3769,-1.2761,1.1465;1.6682,-1.8621,.7995;1.8966,-.5249,1.5473;-2.0026,-.0852,-.132;-1.5044,-.3484,1.183;-2.1616,1.3135,-.2674;-3.2556,-.7137,-.2832; 0.7966341 0.5329681 0.4552149 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= 555 RedAO= T EigKep= 4.84D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081413322761 -860.116315817968 -0.034902495207 -860.116475248931 -0.000159430963 -860.116631402610 -0.000156153679 -860.116639874232 -0.000008471622 -860.116640733406 -0.000000859173 -860.116640759229 -0.000000025824 -860.116640769656 -0.000000010427 -860.116640769683 -0.000000000027 -860.116640769717 -0.000000000035 -860.116640770 10 8.571600094715e+02 -3.659721746724e+03 1.132299770460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1560.500S Tue Apr 25 05:44:54 2023 -24.64502 -24.63757 -24.63447 -19.17458 -19.14005 -19.13747 -19.13457 -19.12936 -19.12512 -19.11572 -6.84508 -1.19254 -1.15180 -1.14578 -1.07868 -1.03239 -1.02470 -1.01946 -1.01644 -1.00700 -0.99612 -0.57736 -0.57277 -0.56887 -0.55032 -0.54144 -0.53944 -0.53424 -0.52496 -0.52054 -0.49528 -0.49302 -0.44393 -0.43122 -0.42640 -0.41495 -0.41357 -0.40915 -0.40558 -0.40051 -0.39228 -0.38454 -0.38215 -0.36712 -0.36032 -0.34227 -0.33571 -0.33484 -0.32938 -0.32272 -0.31851 -0.00672 0.02011 0.02477 0.02894 0.05527 0.06770 0.07870 0.08326 0.10301 0.11287 0.12189 0.12466 0.13365 0.13853 0.13948 0.14674 0.15272 0.16249 0.16461 0.17318 0.18388 0.18984 0.19748 0.19943 0.20393 0.20630 0.21667 0.21955 0.22864 0.23844 0.24251 0.24463 0.24814 0.25454 0.26177 0.26536 0.26855 0.27293 0.27402 0.28298 0.28783 0.29101 0.29862 0.30410 0.30506 0.31405 0.31866 0.32299 0.32675 0.35061 0.36166 0.37544 0.38977 0.39626 0.40014 0.41417 0.42702 0.44049 0.44259 0.45240 0.45728 0.47178 0.47638 0.49201 0.49954 0.50478 0.51247 0.52503 0.53331 0.53735 0.54411 0.54836 0.55731 0.56737 0.57637 0.58174 0.59136 0.60653 0.61217 0.62046 0.63465 0.63608 0.64394 0.65584 0.66192 0.68933 0.70191 0.70996 0.71379 0.72444 0.72691 0.73936 0.75991 0.76841 0.78636 0.79798 0.81648 0.82364 0.83212 0.84498 0.85429 0.85655 0.88455 0.89447 0.90598 0.91086 0.91578 0.92332 0.94123 0.94708 0.95124 0.96553 0.97213 0.98254 0.99141 1.00077 1.01139 1.01714 1.02258 1.03065 1.03877 1.04582 1.05190 1.05689 1.06924 1.08619 1.09172 1.09861 1.10323 1.11326 1.11918 1.12695 1.13439 1.14039 1.15241 1.16046 1.16860 1.17547 1.19898 1.20387 1.20526 1.21213 1.23691 1.24194 1.25077 1.25970 1.26418 1.28016 1.28766 1.29300 1.32154 1.32496 1.32887 1.33801 1.34776 1.35262 1.35980 1.36341 1.37278 1.38042 1.39130 1.39856 1.41165 1.42011 1.42812 1.43975 1.44860 1.46496 1.46998 1.48678 1.48950 1.50807 1.51754 1.53219 1.54311 1.55413 1.56245 1.57160 1.57520 1.58551 1.60816 1.61680 1.62752 1.64298 1.65192 1.66093 1.67947 1.69903 1.70638 1.71090 1.72998 1.74600 1.76201 1.78272 1.79525 1.81135 1.81579 1.83582 1.85746 1.86618 1.88002 1.89171 1.93428 1.95805 1.97677 2.02344 2.02774 2.05759 2.08930 2.11669 2.17853 2.20686 2.21671 2.23347 2.25939 2.28509 2.29796 2.34494 2.37183 2.38047 2.39190 2.40662 2.52915 2.55927 2.60975 2.67061 2.69708 2.72765 2.74082 2.75471 2.76448 2.78563 2.78864 2.81329 2.82119 2.85064 2.85946 2.86792 2.92240 2.94525 2.95283 2.99572 3.01910 3.07904 3.11992 3.15737 3.15951 3.19791 3.20195 3.23200 3.25672 3.26170 3.27690 3.28128 3.30632 3.32957 3.33653 3.33992 3.36770 3.38587 3.39902 3.41652 3.42574 3.43419 3.43916 3.46317 3.46537 3.47771 3.49204 3.49537 3.50611 3.51205 3.56107 3.57527 3.58296 3.59361 3.61206 3.65154 3.67099 3.78290 3.79306 3.81374 3.83253 3.86357 3.88650 3.96376 3.98959 4.02533 4.02815 4.04144 4.05945 4.06733 4.10000 4.12380 4.12694 4.16249 4.18649 4.20476 4.23064 4.24139 4.25081 4.26273 4.32631 4.33621 4.34560 4.35735 4.36035 4.40666 4.40881 4.62653 4.63056 4.63680 4.64508 4.65394 4.66133 4.66439 4.67036 4.69074 4.69597 4.70378 4.72105 4.73817 4.74541 4.76757 4.78995 4.81009 4.83512 4.85618 4.87311 4.88990 4.90103 4.90562 4.91928 4.93272 4.95885 4.97012 4.98449 5.03523 5.03990 5.05405 5.07278 5.07851 5.10899 5.11183 5.12617 5.14998 5.15368 5.16914 5.18801 5.19994 5.20055 5.23722 5.25185 5.26590 5.28016 5.29156 5.29856 5.30700 5.32281 5.33520 5.35366 5.37393 5.39009 5.39396 5.40521 5.42237 5.43789 5.45416 5.46294 5.46763 5.48083 5.48303 5.49659 5.53219 5.54700 5.56175 5.58033 5.59125 5.60472 5.61842 5.62176 5.63964 5.64126 5.66523 5.69952 5.70644 5.71227 5.74881 5.76510 5.79352 5.80615 5.82470 5.84055 5.88608 5.93505 5.94362 5.95376 5.98912 6.10334 6.38646 6.42826 6.48250 6.50206 6.54758 6.55959 6.65393 6.65479 6.65892 6.66192 6.66892 6.70919 6.73410 6.74188 6.76336 6.79024 6.81514 6.86770 6.88070 6.91020 6.93260 6.93926 6.96506 6.97985 6.98777 7.00817 7.01336 7.02840 7.03763 7.04892 7.08594 7.11154 7.12796 7.13422 7.15963 7.22410 7.35115 7.36534 7.39176 7.42453 7.44161 7.66157 8.04532 8.06517 14.37423 14.38132 14.38476 14.39483 14.39989 14.40187 14.40829 14.41648 14.42040 14.42517 14.43551 14.44350 14.44900 14.45344 14.46532 14.47318 14.48521 14.50088 14.51343 14.54354 14.59073 14.66176 14.67144 14.67543 14.67809 14.68655 14.71032 14.86033 14.88418 14.98006 15.03438 15.05228 15.06725 15.07805 15.07998 15.99021 19.33858 19.34778 19.35918 19.36455 19.37188 19.39232 19.40288 19.40816 19.43985 19.46631 19.48238 19.56432 19.57943 19.62708 19.64846 49.99290 50.03047 50.03495 50.03989 50.06524 50.07943 50.17876 66.98803 67.06588 67.07471 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.916755 0.608014 0.637553 0.286039 -0.682936 0.366411 -1.082106 0.694686 0.310455 0.315753 -0.763624 0.468063 -0.792514 0.497021 0.290828 -0.834142 0.298526 0.513169 -0.853138 0.460368 0.397269 1.276222 -0.469375 -0.467357 -0.558430 -0.00000 3.2645 0.8860 -0.6294 3.4407 -97.0393 -67.1412 -52.1817 -0.1197 -3.2359 8.6815 -24.9186 4.9796 19.9390 -0.1197 -3.2359 8.6815 28.9222 14.1785 19.3407 -23.9637 -7.1624 -25.2035 1.9431 5.2222 14.1234 15.2566 -1841.7349 -888.9306 -415.6249 -48.8630 -77.4344 -5.2585 -35.1030 8.1942 87.0401 -457.4722 -319.3239 -228.9433 64.5564 -22.4999 8.3786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF46water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1166408 RMSD=2.372e-09 Dipole=1.1450329,0.7181758,-0.0745777 Quadrupole=-12.6984588,10.4066165,2.2918423,-10.0911637,8.711203,-4.5478996 PG=C01 [X(B1F3H14O7)] 0 0.5078902539 2.0351056808 0.5473234225 0 0.9362010608 1.5063230667 1.314839747 0 1.2205236577 2.1251818457 -0.1924824069 0 1.0244796185 0.431066589 3.0885363493 0 1.7501365483 -1.4977573287 0.6631978055 0 0.7964753564 -1.6528615937 0.5309288117 0 -1.4499202584 0.5850891832 -0.3454474215 0 -0.2592063101 1.4751573668 0.1858247689 0 2.118969773 -2.3481885757 0.9345620719 0 -2.2027114495 1.1722932134 -0.49142678 0 1.638415587 0.6293100912 2.3693064515 0 1.7370106225 -0.213188292 1.8667094613 0 -0.3973120575 -0.2378881145 -2.8031401916 0 -0.8151299214 0.0351615586 -1.9592187702 0 -0.7887556422 -1.0966223385 -3.0060976671 0 2.320222824 2.1650217115 -1.2385991372 0 2.0551829021 2.697897086 -1.9994609974 0 2.3484528693 1.2244646972 -1.5594259869 0 2.2269662423 -0.4395824076 -1.9246489158 0 1.3104118154 -0.4471614394 -2.2793623993 0 2.1507122441 -0.8591830166 -1.0450923117 0 -1.8175967109 -0.5529627452 0.4962786353 0 -0.9605772386 -1.6454001652 0.15180607 0 -1.6310274882 -0.2667561266 1.868548594 0 -3.1575671078 -0.9331406019 0.2772923439