Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF63 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:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5845,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5583,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.318,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.6731,-2.1054;3.0868,1.8792,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6802,-1.0031;.5158,-1.9885,.3052; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071891/Gau-33657.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071891/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF63 #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/ CONF63 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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0239 1.0217 1.062 1.5449 1.5549 0.9641 0.9637 0.9685 1.7057 1.4073 0.9866 1.4526 1.9052 1.7114 0.9836 1.7636 0.9628 0.9629 0.9828 0.9638 1.7747 0.9878 0.9627 1.3987 1.4266 1.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 22 104.1639 105.8262 106.4288 103.8807 105.8206 99.0588 110.539 116.462 114.6416 104.5073 99.819 104.6203 105.4977 104.19 104.0386 99.5706 104.8745 104.5076 96.4275 107.2163 120.946 103.8215 120.3434 106.3916 111.5759 111.4432 108.3645 107.3799 110.1356 107.8804 122.2089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 7 11 16 5 1 1 1 5 7 11 16 5 2 3 8 9 10 12 17 20 2 3 8 9 10 12 17 20 11 16 7 24 13 19 19 19 11 16 7 24 13 19 19 19 5 6 4 4 23 3 2 4 5 6 4 4 23 3 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2311 177.2748 169.4832 182.636 167.0223 167.1425 175.2827 177.2713 183.482 180.7468 176.7509 175.039 182.8047 174.9648 186.993 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 6 20 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 18 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 22 22 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 21 9 9 9 173.7529 -52.8579 -76.4443 56.9449 -116.5193 -9.5375 -6.4481 100.5337 8.5639 115.4578 -101.0728 5.8211 -39.2633 -138.6247 92.9768 67.1229 -32.2386 -160.637 15.3423 -91.5077 128.5241 -122.2362 -7.825 101.4148 -169.8086 -49.781 68.7706 -38.5472 81.4803 -159.968 9.4224 -95.6609 139.319 114.9146 9.8313 -115.1888 -8.9832 99.2253 -139.7707 -114.6445 -6.436 114.568 127.9923 -109.5338 9.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 798.2861708291 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= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00201 0.00254 0.00320 0.00401 0.00437 0.00684 0.00876 0.01071 0.01222 0.01310 0.01474 0.01686 0.01808 0.01944 0.02444 0.02793 0.02958 0.03281 0.04001 0.04230 0.04327 0.04626 0.05087 0.05383 0.05724 0.05823 0.05992 0.06208 0.06529 0.06793 0.07229 0.07303 0.07635 0.07892 0.08262 0.08662 0.08902 0.09289 0.10533 0.10669 0.10958 0.11151 0.11768 0.12740 0.15137 0.15560 0.15982 0.18479 0.20867 0.22740 0.33699 0.36616 0.37392 0.39043 0.41549 0.42961 0.45257 0.48751 0.49883 0.49983 0.50302 0.53319 0.54743 0.54766 0.54854 0.54903 0.54980 0.57739 -3.45605174e-08 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 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 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 1.92527 1.92639 1.97743 3.00423 2.97784 1.83769 1.82459 1.84145 3.30561 2.77557 1.85935 2.72398 3.41000 3.33129 1.85690 3.41539 1.82615 1.82596 1.86238 1.82587 3.35257 1.86542 1.82376 2.66794 2.72387 2.69551 1.81135 1.81350 1.87179 1.83060 1.92083 1.75982 1.93091 1.99077 1.95983 1.68406 1.73320 1.82236 1.88359 1.91357 1.82585 1.76164 1.90153 1.83927 1.65848 1.77867 2.16171 1.83682 2.11970 1.86176 1.96004 1.94402 1.90247 1.87923 1.90385 1.87182 2.12644 2.92774 3.01785 3.02952 3.12188 3.16357 2.93000 2.94057 2.99958 3.19949 3.25687 3.14059 2.99400 3.14594 3.25374 3.11492 3.29084 -3.01289 -0.77618 -1.12388 1.11283 -1.81757 0.01353 0.09224 1.92334 0.17455 2.08510 -1.70501 0.20554 -0.94259 -2.62589 1.36849 0.95703 -0.72627 -3.01507 0.50815 -1.48102 2.08851 -2.21116 -0.15556 1.82795 -3.12182 -1.01238 1.04956 -0.90737 1.20208 -3.01917 -0.00009 -1.84485 2.31863 1.69204 -0.15273 -2.27242 -0.11421 1.67710 -2.44682 -2.05448 -0.26318 1.89610 2.31026 -1.81679 0.22997 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00010 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00032 0.00001 0.00001 0.00029 -0.00025 0.00003 -0.00034 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00008 0.00007 -0.00006 0.00003 -0.00002 0.00002 0.00027 0.00003 0.00000 -0.00003 0.00010 -0.00004 0.00011 0.00002 -0.00003 -0.00002 0.00003 0.00007 0.00001 0.00004 -0.00008 0.00014 0.00009 -0.00003 -0.00010 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00023 0.00015 -0.00017 -0.00010 -0.00006 0.00023 0.00001 0.00008 -0.00002 -0.00011 0.00003 0.00000 -0.00014 0.00003 -0.00018 0.00012 0.00010 0.00007 0.00019 -0.00000 0.00012 -0.00025 -0.00022 -0.00025 -0.00022 -0.00002 0.00003 0.00001 0.00006 -0.00036 -0.00030 -0.00013 -0.00026 -0.00019 -0.00002 0.00046 0.00016 -0.00066 -0.00060 -0.00069 -0.00063 -0.00006 0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 0.00009 -0.00015 0.00004 0.00008 -0.00016 0.00007 0.00021 0.00010 -0.00000 0.00013 0.00002 0.00015 0.00019 0.00017 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00017 -0.00012 0.00001 -0.00010 0.00000 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00010 -0.00000 0.00002 0.00004 -0.00005 0.00003 -0.00001 0.00013 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00005 0.00005 0.00003 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00002 0.00007 -0.00009 0.00012 0.00004 -0.00019 -0.00034 0.00010 -0.00001 0.00004 0.00003 0.00012 0.00002 -0.00011 -0.00001 0.00006 -0.00004 -0.00008 0.00011 0.00006 0.00008 0.00004 0.00011 0.00013 -0.00001 0.00001 0.00005 0.00000 0.00006 0.00002 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00006 0.00004 -0.00006 -0.00004 -0.00007 -0.00006 -0.00010 -0.00013 -0.00012 -0.00000 -0.00004 -0.00007 0.00014 0.00010 0.00007 -0.00011 -0.00007 -0.00008 -0.00005 -0.00001 -0.00002 0.00011 0.00009 0.00011 0.00003 0.00001 -0.00009 -0.00007 0.00006 -0.00000 -0.00000 -0.00002 0.00007 0.00035 0.00002 0.00003 0.00046 -0.00037 0.00004 -0.00043 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00005 0.00002 -0.00011 0.00002 0.00030 0.00006 -0.00005 -0.00000 0.00009 0.00009 0.00009 0.00003 -0.00005 -0.00006 0.00003 0.00006 -0.00002 -0.00001 -0.00013 0.00019 0.00012 0.00001 -0.00014 -0.00002 -0.00001 -0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00030 0.00006 -0.00005 -0.00006 -0.00025 -0.00010 0.00012 0.00007 0.00002 -0.00008 0.00015 0.00002 -0.00025 0.00002 -0.00013 0.00008 0.00002 0.00018 0.00026 0.00008 0.00016 -0.00014 -0.00009 -0.00026 -0.00021 0.00003 0.00003 0.00007 0.00007 -0.00042 -0.00033 -0.00014 -0.00028 -0.00019 -0.00000 0.00046 0.00016 -0.00062 -0.00066 -0.00065 -0.00068 -0.00011 -0.00006 -0.00006 -0.00010 -0.00005 -0.00005 0.00006 0.00004 -0.00022 0.00019 0.00018 -0.00009 -0.00004 0.00014 0.00002 -0.00006 0.00012 -0.00000 0.00026 0.00027 0.00028 1.92530 1.92639 1.97733 3.00416 2.97790 1.83768 1.82459 1.84143 3.30568 2.77592 1.85937 2.72401 3.41047 3.33092 1.85694 3.41496 1.82617 1.82597 1.86238 1.82588 3.35258 1.86543 1.82377 2.66799 2.72381 2.69555 1.81130 1.81352 1.87168 1.83062 1.92113 1.75988 1.93086 1.99077 1.95992 1.68416 1.73329 1.82239 1.88354 1.91351 1.82589 1.76171 1.90151 1.83925 1.65835 1.77887 2.16183 1.83683 2.11956 1.86174 1.96003 1.94402 1.90244 1.87927 1.90384 1.87184 2.12674 2.92780 3.01781 3.02946 3.12162 3.16346 2.93012 2.94064 2.99961 3.19942 3.25703 3.14061 2.99375 3.14596 3.25361 3.11500 3.29086 -3.01271 -0.77592 -1.12380 1.11299 -1.81771 0.01345 0.09198 1.92314 0.17458 2.08513 -1.70494 0.20561 -0.94301 -2.62622 1.36836 0.95675 -0.72646 -3.01508 0.50861 -1.48086 2.08789 -2.21182 -0.15621 1.82726 -3.12193 -1.01244 1.04950 -0.90747 1.20202 -3.01922 -0.00003 -1.84481 2.31842 1.69223 -0.15255 -2.27251 -0.11425 1.67723 -2.44680 -2.05454 -0.26306 1.89609 2.31052 -1.81652 0.23025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001546 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.710473e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0188 1.0194 1.0464 1.5898 1.5758 0.9725 0.9655 0.9745 1.7493 1.4688 0.9839 1.4415 1.8045 1.7628 0.9826 1.8073 0.9664 0.9663 0.9855 0.9662 1.7741 0.9871 0.9651 1.4118 1.4414 1.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 22 103.783 103.9057 107.2458 104.8859 110.0555 100.8303 110.6329 114.0625 112.2898 96.4898 99.305 104.4138 107.9218 109.6392 104.6137 100.9347 108.9498 105.3823 95.0238 101.9105 123.857 105.2419 121.4501 106.6708 112.3019 111.3842 109.0033 107.6718 109.0828 107.2476 121.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 7 11 16 5 1 1 1 5 7 11 16 2 3 8 9 10 12 17 20 2 3 8 9 10 12 17 11 16 7 24 13 19 19 19 11 16 7 24 13 19 19 5 6 4 4 23 3 2 4 5 6 4 4 23 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9103 173.5785 178.8703 181.259 167.8768 168.4821 171.8635 183.3175 186.6051 179.9427 171.5437 180.2489 186.4254 178.4719 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 6 20 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 22 22 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 21 9 9 -172.6261 -44.4717 -64.3938 63.7607 -104.1391 0.7754 5.2849 110.1994 10.0011 119.4676 -97.6901 11.7764 -54.0062 -150.4524 78.4089 54.8339 -41.6123 -172.751 29.115 -84.8561 119.6628 -126.6904 -8.913 104.7338 -178.8674 -58.0049 60.1355 -51.9886 68.8738 -172.9857 -0.005 -105.7023 132.8479 96.9468 -8.7505 -130.2003 -6.5438 96.0905 -140.1923 -117.7132 -15.079 108.6383 132.368 -104.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249489810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5844,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5582,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.3179,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.673,-2.1054;3.0868,1.8791,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6801,-1.0031;.5158,-1.9885,.3052; 0.000000 1.023948 0.000000 1.021676 1.613774 0.000000 2.952135 2.015579 3.401546 0.000000 4.924550 4.582414 4.525539 4.017483 0.000000 5.181249 4.708280 4.957135 3.739774 0.963707 0.000000 2.468619 2.896742 2.927372 3.682587 4.824787 4.923842 0.000000 1.062024 1.664185 1.668972 3.078255 4.749363 4.948535 1.407327 0.000000 4.381940 4.194888 4.010376 3.897316 0.968535 1.521391 3.993666 4.059247 0.000000 2.978354 3.627716 3.337200 4.640715 5.515095 5.702506 0.986599 1.981973 4.621460 0.000000 2.562134 1.544915 2.915014 0.964132 4.261674 4.165983 3.948790 3.016462 4.172433 4.834368 0.000000 2.849028 1.967867 2.854694 1.541343 3.562108 3.584168 4.254908 3.328755 3.604161 5.117384 0.983594 0.000000 4.268228 5.091025 4.518219 6.312140 6.965405 7.241403 2.695291 3.444812 6.029442 1.711375 6.430535 6.707796 0.000000 4.879434 5.673155 4.996217 6.778225 6.900657 7.210896 3.117833 4.014037 5.938744 2.176296 6.947510 7.127350 0.962779 0.000000 4.793681 5.541838 5.197953 6.621744 7.570943 7.747506 3.054587 3.932134 6.640676 2.159619 6.819319 7.202270 0.962920 1.517871 0.000000 2.569786 2.918968 1.554871 4.309197 4.123907 4.803141 4.024488 3.040575 3.735756 4.340675 3.784183 3.311516 5.358401 5.623872 6.176399 0.000000 2.850747 2.851116 1.972754 3.833990 3.467827 4.121824 4.315609 3.348842 3.275977 4.809968 3.306575 2.638230 6.024722 6.273196 6.795291 0.982839 0.000000 2.968722 3.409169 2.028799 4.652209 3.812303 4.562953 3.790012 3.116250 3.286359 4.007640 4.300981 3.819828 4.945824 5.061883 5.810684 0.963839 1.539341 0.000000 3.686152 3.170101 3.177150 3.130695 2.687062 3.096892 4.953583 4.119925 2.951359 5.689011 2.730222 1.763555 7.160353 7.401768 7.818812 2.739167 1.774659 3.118337 0.000000 4.058461 3.592418 3.575538 3.281363 1.705695 2.175869 4.820849 4.252128 2.089897 5.563985 3.162296 2.262116 7.059155 7.191459 7.708754 3.114389 2.227738 3.199701 0.987825 0.000000 4.534128 3.985439 3.993680 3.828472 3.169683 3.562736 5.915106 5.047056 3.638250 6.644621 3.376410 2.404758 8.093353 8.325672 8.767035 3.383799 2.408781 3.813711 0.962660 1.561802 0.000000 3.359807 3.511400 3.567137 3.669534 3.790285 3.811628 1.452602 2.431564 2.926156 2.068452 4.138761 4.229981 3.599682 3.665605 3.972999 4.272536 4.339562 3.852888 4.652679 4.240216 5.590951 0.000000 4.642256 4.871485 4.850854 4.931423 4.619362 4.582231 2.358108 3.637849 3.741427 2.515513 5.487196 5.593586 3.555752 3.347920 3.756423 5.469552 5.601092 4.907890 5.932974 5.407816 6.846127 1.398693 0.000000 3.490805 3.684947 3.276482 4.010369 2.861892 3.207821 2.379182 2.820742 1.905182 2.811619 4.286097 4.054639 4.137039 4.045189 4.755828 3.444135 3.471361 2.833812 3.918237 3.401999 4.806848 1.426626 2.276771 0.000000 3.639759 3.387509 3.987761 2.773703 3.500784 3.194609 2.313514 2.914718 2.895034 3.181660 3.490508 3.658177 4.814175 4.982587 5.055027 4.768691 4.570925 4.542807 4.359424 3.922730 5.239794 1.400230 2.294642 2.285291 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:-.1878,-2.075,.5748;-.8909,-1.6773,1.204;-.6235,-2.0286,-.3482;-1.5946,-.1513,2.317;-2.1448,2.1984,-.895;-2.1384,2.6827,-.0618;1.6377,-.4131,.572;.6159,-1.3808,.5627;-1.2336,1.8832,-.9875;2.4242,-.7354,.0712;-2.0142,-.9492,1.9752;-2.5616,-.6376,1.2197;3.8348,-1.3666,-.6643;4.0972,-.7129,-1.3205;4.5093,-1.2954,.0192;-1.4125,-1.7861,-1.6659;-2.1534,-1.2439,-1.3153;-.8731,-1.1633,-2.1661;-3.2237,-.2028,-.356;-2.9109,.7112,-.5624;-4.1736,-.2066,-.512;1.241,.9501,.2647;2.3518,1.779,.0767;.4583,1.0095,-.9266;.455,1.4293,1.3198; 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0.8202120 0.4940856 0.4266785 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= 336 336 336 336 336 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= 1.76D-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= 336 335 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.28501869e+00 -4.47584634e-01 -5.88422494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001181153 0.001845465 -0.000108941 -0.002864136 0.001039353 0.000367327 0.000402320 -0.001264902 0.002467998 0.000324739 -0.003158811 0.000502982 0.000604713 0.000634452 -0.001913153 0.001875961 -0.002250301 -0.000113724 -0.001268173 -0.000366826 0.000865425 0.000367071 -0.000074856 0.000113319 -0.004569134 -0.000321249 0.003137973 0.001698868 -0.001046491 -0.001021283 0.002279333 0.000509650 0.001282415 -0.000191475 0.001101752 -0.002033879 0.000607871 0.002470482 0.000118690 -0.002383831 -0.000473941 -0.003393198 -0.000639926 -0.001799530 0.003525051 -0.000162683 0.002648607 -0.000063888 0.002181570 -0.000928108 -0.000554731 -0.002698622 -0.000868500 -0.001537199 -0.000400693 0.001183324 0.001654878 0.000257002 -0.000639633 -0.000672092 0.001881710 0.001364753 -0.001247518 -0.001414493 0.006128744 0.006235094 -0.007363282 -0.007793996 0.000460954 0.000690729 0.005814889 -0.007723763 0.009603407 -0.003754326 -0.000348738 0.009603407 0.002747056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071886949272 -860.071887427862 -0.000000478590 -860.071887429134 -0.000000001272 -860.071887433193 -0.000000004059 -860.071887433307 -0.000000000115 -860.071887433 5 8.572697966324e+02 -3.644094930793e+03 1.124760377859e+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) PT11256.500S Tue Apr 25 12:06:11 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 -0.745722 0.466562 0.470812 0.306738 -0.644779 0.307013 -1.003268 0.578446 0.334393 0.510116 -0.658314 0.406106 -0.638917 0.324999 0.322950 -0.643920 0.390667 0.307298 -0.794999 0.453182 0.350666 0.955746 -0.432884 -0.456910 -0.465982 0.00000 -24.64339 -24.64201 -24.63679 -19.17283 -19.14043 -19.13607 -19.13340 -19.13216 -19.13091 -19.11554 -6.85229 -1.19456 -1.15229 -1.14909 -1.07860 -1.03096 -1.02883 -1.02251 -1.01869 -1.00864 -1.00030 -0.57601 -0.57216 -0.56035 -0.54928 -0.54124 -0.54094 -0.53849 -0.53735 -0.52201 -0.49685 -0.49197 -0.44248 -0.43839 -0.42487 -0.41974 -0.41613 -0.40937 -0.40623 -0.40172 -0.38762 -0.38602 -0.38351 -0.36796 -0.35961 -0.33642 -0.33365 -0.33312 -0.33183 -0.32849 -0.32126 -0.00588 0.01277 0.02680 0.03324 0.06146 0.06392 0.08236 0.09794 0.10273 0.10954 0.11730 0.12664 0.13797 0.14020 0.14412 0.15226 0.15863 0.16158 0.16631 0.17695 0.17899 0.18574 0.19451 0.19775 0.20163 0.21086 0.21384 0.22029 0.22785 0.23501 0.24233 0.24482 0.25704 0.26105 0.26320 0.26749 0.26812 0.27376 0.27897 0.28335 0.28894 0.29384 0.30333 0.30761 0.31200 0.31586 0.33027 0.33823 0.34623 0.36362 0.37165 0.38221 0.38679 0.40334 0.42237 0.42592 0.45516 0.46626 0.47732 0.49865 0.50281 0.50494 0.51927 0.52324 0.53239 0.54069 0.55568 0.56071 0.56739 0.57766 0.58821 0.60394 0.61060 0.62266 0.63697 0.65439 0.67215 0.67791 0.71149 0.77390 0.94807 0.95360 0.95995 0.96439 0.97153 0.97755 0.98538 0.98930 0.99353 1.00962 1.01849 1.02038 1.03535 1.04724 1.05010 1.05837 1.07403 1.08975 1.10585 1.12414 1.13199 1.14685 1.17661 1.21454 1.22786 1.23970 1.24669 1.26732 1.27020 1.29367 1.32054 1.32739 1.33664 1.35193 1.35539 1.37109 1.37387 1.37875 1.38512 1.40786 1.42198 1.42264 1.43673 1.44637 1.45597 1.46888 1.47531 1.48575 1.51147 1.52582 1.53854 1.57987 1.58430 1.59069 1.60749 1.61144 1.61489 1.63363 1.63561 1.65897 1.69248 1.70224 1.70809 1.73160 1.75523 1.77317 1.82318 1.83549 1.86164 1.96972 2.00501 2.01910 2.02884 2.04381 2.05792 2.07086 2.09482 2.18004 2.20149 2.21197 2.23528 2.26101 2.29058 2.30844 2.32683 2.35410 2.39826 2.43595 2.44670 2.48892 2.56866 2.57573 2.60198 2.61165 2.64654 2.70971 2.71741 2.73171 2.76658 2.79095 2.82060 2.85179 2.85716 2.91191 3.06680 3.08788 3.09310 3.10962 3.11178 3.12383 3.12893 3.13843 3.15160 3.15266 3.18074 3.21858 3.22467 3.28514 3.30344 3.31073 3.31452 3.31589 3.33410 3.34564 3.48910 3.51768 3.67149 3.67953 3.69280 3.71038 3.73538 3.78953 3.80258 3.81054 3.82675 3.84690 3.85153 3.85629 3.87139 3.87891 3.88563 3.90701 3.91573 3.91925 3.92413 3.93999 3.95295 3.97090 4.09496 4.21986 4.23424 4.37136 4.65051 4.66360 4.97656 4.98929 5.00321 5.00508 5.02301 5.05568 5.19011 5.31294 5.38392 5.38593 5.39290 5.43362 5.46472 5.59367 5.61895 5.63312 5.63945 5.65841 5.66731 5.68882 5.77300 6.30398 6.32983 6.37924 6.40761 6.43457 6.46137 6.51026 6.61904 6.65568 14.55453 49.86355 49.87960 49.89676 49.90470 49.92654 49.95688 49.98329 66.83914 66.85111 66.86069 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 -0.707634 0.439456 0.490954 0.305432 -0.670324 0.312082 -0.937508 0.564002 0.335848 0.485761 -0.651972 0.389246 -0.648601 0.326477 0.327119 -0.663569 0.397120 0.310157 -0.773987 0.428783 0.353718 0.934758 -0.423016 -0.448558 -0.475743 -0.00000 -1.09494342e+00 -7.77273485e-01 -1.53317373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7831 -1.9756 -3.8969 5.1802 -37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881 26.5139 -14.7616 -11.7524 -13.5560 -3.5301 2.1881 26.6481 41.0021 -27.8783 -21.7109 -17.8080 -37.6292 26.8540 -9.5254 6.3808 -7.1117 -845.1258 -934.8499 -586.4930 -139.3419 -38.9647 -77.6273 -21.1943 -6.1363 46.5050 -489.3386 -403.5549 -277.6149 -3.9535 -16.0336 11.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0718874 9.333E-9 8.746E-6 14.5573111,-12.7776153,-1.7796957,2.388394,-13.9798708,-3.6718733 C01 [X(B1F3H14O7)] -0.1877501 1.5195941 -1.3450876 0.000013867 0.000011570 0.000008542 -0.000004246 0.000009030 -0.000005282 -0.000008705 -0.000007132 -0.000002216 0.000012374 0.000007213 0.000000278 0.000001492 -0.000009510 0.000011756 -0.000002064 -0.000011093 0.000004794 -0.000007499 -0.000009014 0.000003037 0.000000963 0.000018423 -0.000006364 0.000005189 -0.000011514 -0.000010446 -0.000012713 0.000018529 0.000002728 -0.000013439 -0.000009592 0.000008075 -0.000007694 0.000006419 -0.000011337 0.000006388 0.000007133 -0.000000829 0.000001453 0.000003378 -0.000000714 0.000000677 0.000007695 0.000002650 0.000005389 0.000007762 -0.000011005 -0.000008292 -0.000002627 -0.000006722 0.000005348 -0.000007978 -0.000010772 0.000007190 -0.000019068 0.000007727 0.000006245 -0.000002700 -0.000006756 -0.000003770 -0.000005411 -0.000010004 0.000017179 -0.000016527 0.000001231 0.000001898 0.000004756 0.000011705 -0.000004261 0.000002291 0.000011849 -0.000012969 0.000007968 0.000008075 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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF63 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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; Optimization 7H2O-BF3/ CONF63 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/CONF63/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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 8 10 22 24 13 12 19 14 15 17 18 19 20 21 23 24 25 1.0188 1.0194 1.0464 1.5898 1.5758 0.9725 0.9655 0.9745 1.7493 1.4688 0.9839 1.4415 1.8045 1.7628 0.9826 1.8073 0.9664 0.9663 0.9855 0.9662 1.7741 0.9871 0.9651 1.4118 1.4414 1.4264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 12 12 12 17 17 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 20 20 10 22 22 4 12 12 14 15 15 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 22 103.783 103.9057 107.2458 104.8859 110.0555 100.8303 110.6329 114.0625 112.2898 96.4898 99.305 104.4138 107.9218 109.6392 104.6137 100.9347 108.9498 105.3823 95.0238 101.9105 123.857 105.2419 121.4501 106.6708 112.3019 111.3842 109.0033 107.6718 109.0828 107.2476 121.836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 7 11 16 5 1 1 1 5 7 11 16 5 2 3 8 9 10 12 17 20 2 3 8 9 10 12 17 20 11 16 7 24 13 19 19 19 11 16 7 24 13 19 19 19 5 6 4 4 23 3 2 4 5 6 4 4 23 3 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.7474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9103 173.5785 178.8703 181.259 167.8768 168.4821 171.8635 183.3175 186.6051 179.9427 171.5437 180.2489 186.4254 178.4719 188.5514 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 9 9 9 6 20 8 8 22 22 8 8 8 10 10 10 2 2 2 4 4 4 3 3 3 18 18 18 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 17 21 12 17 21 22 22 14 15 14 15 23 24 25 23 24 25 17 20 21 17 20 21 12 20 21 12 20 21 9 9 9 -172.6261 -44.4717 -64.3938 63.7607 -104.1391 0.7754 5.2849 110.1994 10.0011 119.4676 -97.6901 11.7764 -54.0062 -150.4524 78.4089 54.8339 -41.6123 -172.751 29.115 -84.8561 119.6628 -126.6904 -8.913 104.7338 -178.8674 -58.0049 60.1355 -51.9886 68.8738 -172.9857 -0.005 -105.7023 132.8479 96.9468 -8.7505 -130.2003 -6.5438 96.0905 -140.1923 -117.7132 -15.079 108.6383 132.368 -104.0945 13.1763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00072 0.00107 0.00142 0.00149 0.00166 0.00260 0.00367 0.00454 0.00511 0.00603 0.00654 0.00699 0.00817 0.00866 0.00937 0.01017 0.01050 0.01163 0.01234 0.01259 0.01314 0.01535 0.01556 0.01586 0.01667 0.01791 0.01868 0.02008 0.02316 0.02444 0.02591 0.02664 0.03033 0.03285 0.03519 0.03894 0.04474 0.05119 0.05395 0.05666 0.06330 0.06526 0.07199 0.07719 0.08246 0.08250 0.11717 0.13464 0.16498 0.18222 0.22844 0.24460 0.29629 0.32391 0.34614 0.35069 0.38054 0.43854 0.44301 0.45409 0.45933 0.48632 0.49172 0.52274 0.52372 0.52560 0.52575 0.52716 Angle between quadratic step and forces= 64.26 degrees. 1 2 3 0.00169172 0.00000127 0.00000000 0.00000073 0.00000023 0.00000023 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 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 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 1.92527 1.92639 1.97743 3.00423 2.97784 1.83769 1.82459 1.84145 3.30561 2.77557 1.85935 2.72398 3.41000 3.33129 1.85690 3.41539 1.82615 1.82596 1.86238 1.82587 3.35257 1.86542 1.82376 2.66794 2.72387 2.69551 1.81135 1.81350 1.87179 1.83060 1.92083 1.75982 1.93091 1.99077 1.95983 1.68406 1.73320 1.82236 1.88359 1.91357 1.82585 1.76164 1.90153 1.83927 1.65848 1.77867 2.16171 1.83682 2.11970 1.86176 1.96004 1.94402 1.90247 1.87923 1.90385 1.87182 2.12644 2.92774 3.01785 3.02952 3.12188 3.16357 2.93000 2.94057 2.99958 3.19949 3.25687 3.14059 2.99400 3.14594 3.25374 3.11492 3.29084 -3.01289 -0.77618 -1.12388 1.11283 -1.81757 0.01353 0.09224 1.92334 0.17455 2.08510 -1.70501 0.20554 -0.94259 -2.62589 1.36849 0.95703 -0.72627 -3.01507 0.50815 -1.48102 2.08851 -2.21116 -0.15556 1.82795 -3.12182 -1.01238 1.04956 -0.90737 1.20208 -3.01917 -0.00009 -1.84485 2.31863 1.69204 -0.15273 -2.27242 -0.11421 1.67710 -2.44682 -2.05448 -0.26318 1.89610 2.31026 -1.81679 0.22997 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -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 -0.00001 -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 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00010 -0.00064 0.00049 -0.00003 -0.00001 -0.00004 0.00024 0.00050 0.00005 0.00003 0.00079 -0.00051 0.00006 -0.00095 0.00000 0.00000 -0.00001 0.00000 0.00026 -0.00003 0.00000 0.00004 -0.00001 -0.00008 -0.00012 -0.00005 -0.00031 0.00004 0.00076 0.00009 -0.00076 0.00004 -0.00002 0.00042 0.00015 -0.00000 0.00001 -0.00040 0.00002 -0.00010 -0.00023 -0.00013 -0.00060 0.00128 0.00090 0.00039 -0.00158 0.00001 0.00001 -0.00006 0.00003 -0.00001 -0.00005 0.00010 0.00100 0.00012 -0.00035 0.00023 -0.00065 0.00025 0.00058 0.00045 -0.00020 -0.00017 0.00007 0.00021 -0.00083 -0.00016 -0.00011 0.00019 0.00033 0.00193 0.00117 0.00170 0.00095 -0.00065 -0.00058 -0.00100 -0.00092 0.00029 -0.00001 0.00057 0.00027 -0.00139 -0.00102 0.00069 -0.00114 -0.00076 0.00095 0.00156 0.00083 -0.00018 -0.00033 0.00035 0.00021 -0.00086 -0.00091 -0.00081 -0.00189 -0.00195 -0.00185 0.00035 -0.00006 -0.00193 0.00089 0.00048 -0.00140 -0.00022 0.00103 0.00016 -0.00001 0.00124 0.00037 0.00097 0.00093 0.00091 0.00012 -0.00007 -0.00010 -0.00064 0.00049 -0.00003 -0.00001 -0.00004 0.00024 0.00050 0.00005 0.00003 0.00079 -0.00051 0.00006 -0.00095 0.00000 0.00000 -0.00001 0.00000 0.00026 -0.00003 0.00000 0.00004 -0.00001 -0.00008 -0.00012 -0.00005 -0.00031 0.00004 0.00076 0.00009 -0.00076 0.00004 -0.00002 0.00042 0.00015 -0.00000 0.00001 -0.00040 0.00002 -0.00010 -0.00023 -0.00013 -0.00060 0.00128 0.00090 0.00039 -0.00158 0.00001 0.00001 -0.00006 0.00003 -0.00001 -0.00005 0.00010 0.00100 0.00012 -0.00035 0.00023 -0.00065 0.00025 0.00058 0.00045 -0.00020 -0.00017 0.00007 0.00021 -0.00083 -0.00016 -0.00011 0.00019 0.00033 0.00193 0.00117 0.00170 0.00095 -0.00065 -0.00058 -0.00100 -0.00092 0.00029 -0.00001 0.00057 0.00027 -0.00139 -0.00102 0.00069 -0.00114 -0.00076 0.00095 0.00156 0.00083 -0.00019 -0.00033 0.00035 0.00021 -0.00086 -0.00091 -0.00081 -0.00189 -0.00195 -0.00185 0.00035 -0.00006 -0.00193 0.00089 0.00048 -0.00140 -0.00022 0.00103 0.00016 -0.00001 0.00124 0.00037 0.00097 0.00093 0.00091 1.92539 1.92632 1.97733 3.00359 2.97833 1.83766 1.82458 1.84141 3.30585 2.77607 1.85940 2.72401 3.41079 3.33078 1.85696 3.41444 1.82616 1.82596 1.86237 1.82588 3.35283 1.86540 1.82376 2.66798 2.72386 2.69543 1.81123 1.81345 1.87148 1.83064 1.92159 1.75991 1.93015 1.99081 1.95980 1.68448 1.73335 1.82236 1.88360 1.91317 1.82587 1.76155 1.90130 1.83914 1.65787 1.77995 2.16261 1.83721 2.11812 1.86177 1.96004 1.94396 1.90249 1.87921 1.90380 1.87192 2.12744 2.92787 3.01750 3.02975 3.12122 3.16382 2.93058 2.94102 2.99938 3.19933 3.25694 3.14080 2.99317 3.14578 3.25363 3.11511 3.29117 -3.01097 -0.77500 -1.12219 1.11378 -1.81823 0.01295 0.09124 1.92242 0.17484 2.08509 -1.70444 0.20581 -0.94398 -2.62691 1.36919 0.95589 -0.72704 -3.01413 0.50971 -1.48019 2.08833 -2.21149 -0.15521 1.82816 -3.12268 -1.01329 1.04875 -0.90927 1.20012 -3.02102 0.00027 -1.84491 2.31670 1.69293 -0.15225 -2.27382 -0.11443 1.67813 -2.44666 -2.05449 -0.26194 1.89647 2.31122 -1.81587 0.23088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.005736 0.001692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.911688e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 802.0067593734 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) -0.0253120726 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.018809 0.000000 1.019399 1.603750 0.000000 2.816874 1.955129 3.222220 0.000000 4.948419 4.572223 4.554284 3.669242 0.000000 5.398048 4.891711 5.153422 3.616054 0.965533 0.000000 2.511341 2.872236 2.987939 3.258632 4.826664 5.121230 0.000000 1.046409 1.626456 1.663323 2.810010 4.783588 5.189758 1.468769 0.000000 4.358671 4.101154 4.033020 3.324527 0.974453 1.537928 3.929983 4.039498 0.000000 3.036979 3.619996 3.366115 4.210437 5.361838 5.747451 0.983924 2.035651 4.423408 0.000000 2.593510 1.589771 2.946181 0.972463 4.072575 4.127297 3.771508 2.944483 3.846769 4.676457 0.000000 2.881532 1.999527 2.887855 1.544985 3.458260 3.616397 4.187248 3.313875 3.401942 5.021536 0.982632 0.000000 4.371974 5.146549 4.504061 5.939084 6.590931 7.084974 2.746609 3.526976 5.645891 1.762843 6.348341 6.611185 0.000000 4.934846 5.651056 4.935375 6.261295 6.383258 6.893963 3.184295 4.073343 5.443674 2.256077 6.738238 6.905168 0.966359 0.000000 5.003725 5.744719 5.272463 6.463576 7.346859 7.764858 3.205639 4.123002 6.384155 2.277333 6.916206 7.278244 0.966254 1.529270 0.000000 2.586541 2.908405 1.575804 4.106886 4.179910 4.969169 4.154019 3.086632 3.869184 4.398760 3.792911 3.312701 5.266138 5.475535 6.157463 0.000000 2.880981 2.856650 2.010872 3.655643 3.494239 4.243250 4.401348 3.388149 3.362496 4.811206 3.315440 2.641119 5.879905 6.038258 6.756039 0.985528 0.000000 3.063590 3.485398 2.098950 4.485558 3.956456 4.824523 4.047474 3.270801 3.559769 4.139869 4.360917 3.884879 4.813978 4.877595 5.751900 0.966211 1.552419 0.000000 3.764241 3.238121 3.248340 3.103826 2.723131 3.203629 5.044417 4.204400 2.995793 5.688537 2.771770 1.807348 7.032986 7.146462 7.844188 2.746618 1.774102 3.177770 0.000000 4.140762 3.649294 3.652412 3.137872 1.749254 2.269479 4.918521 4.351176 2.156392 5.544790 3.108381 2.231001 6.875792 6.873992 7.681767 3.156657 2.245592 3.314174 0.987139 0.000000 4.608940 4.054697 4.065770 3.878998 3.240011 3.647611 6.006991 5.128253 3.719763 6.648631 3.456349 2.478193 7.965119 8.062778 8.789993 3.391589 2.421882 3.853352 0.965092 1.566028 0.000000 3.330200 3.363596 3.592243 2.963684 3.762298 3.933745 1.441468 2.441640 2.842164 2.030228 3.722725 3.978998 3.565066 3.638512 4.052636 4.411856 4.398437 4.184796 4.657846 4.270690 5.599518 0.000000 4.660322 4.734748 4.943613 4.158064 4.529557 4.564851 2.369730 3.693780 3.623105 2.568049 5.007426 5.294286 3.657076 3.524873 3.910861 5.702943 5.715033 5.346194 5.921985 5.406609 6.835414 1.411813 0.000000 3.538580 3.627715 3.378325 3.372344 2.772320 3.226215 2.381317 2.876880 1.804496 2.688146 3.977941 3.875438 3.863118 3.703823 4.580408 3.666452 3.600226 3.230411 3.960694 3.440069 4.863427 1.441411 2.303561 0.000000 3.469934 3.079281 3.866752 1.912955 3.533629 3.422510 2.334844 2.844337 2.840789 3.206157 2.842091 3.217710 4.884320 5.045528 5.308997 4.746398 4.481565 4.751729 4.238173 3.878854 5.113325 1.426404 2.311843 2.309011 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:-.2297,-1.9961,.9786;-.8891,-1.4026,1.4794;-.6657,-2.1278,.0665;-1.2264,.4834,1.8694;-1.9499,1.9892,-1.3975;-2.056,2.7549,-.819;1.6852,-.3955,.6994;.6051,-1.3812,.8375;-1.0437,1.6725,-1.2298;2.4032,-.746,.1253;-1.8509,-.25,2.0028;-2.4626,-.193,1.2359;3.6747,-1.4103,-.8993;3.7696,-.8324,-1.6679;4.5242,-1.3502,-.4428;-1.5248,-2.1666,-1.2539;-2.2027,-1.4792,-1.0562;-.9994,-1.8069,-1.9807;-3.2342,-.1943,-.3984;-2.8864,.643,-.7886;-4.1885,-.1914,-.5425;1.2394,.9101,.2816;2.3088,1.8202,.1361;.5422,.8491,-.9785;.3221,1.419,1.2482; 0.8202120 0.4940856 0.4266785 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= 1.76D-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= 336 335 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071887433324 -860.071887433 1 8.572698037690e+02 -3.644094928617e+03 1.124760368546e+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= 3.56D+01 1.21D+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= 1.89D+00 1.53D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.66D-02 1.54D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.65D-05 8.58D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.18D-07 3.29D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.64D-13 4.04D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.928 -0.428 91.151 -1.176 1.310 90.734 92.376 -0.058 85.740 -1.169 0.960 85.716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3974.600S Tue Apr 25 12:14:33 2023 -24.64339 -24.64201 -24.63679 -19.17283 -19.14043 -19.13608 -19.13340 -19.13216 -19.13091 -19.11554 -6.85229 -1.19456 -1.15229 -1.14909 -1.07860 -1.03097 -1.02882 -1.02251 -1.01870 -1.00864 -1.00030 -0.57601 -0.57216 -0.56035 -0.54928 -0.54124 -0.54094 -0.53849 -0.53735 -0.52201 -0.49685 -0.49197 -0.44248 -0.43839 -0.42487 -0.41974 -0.41613 -0.40937 -0.40623 -0.40172 -0.38762 -0.38602 -0.38351 -0.36796 -0.35961 -0.33642 -0.33365 -0.33312 -0.33183 -0.32849 -0.32126 -0.00588 0.01277 0.02680 0.03324 0.06146 0.06392 0.08236 0.09794 0.10273 0.10954 0.11730 0.12664 0.13797 0.14020 0.14412 0.15226 0.15863 0.16158 0.16631 0.17695 0.17899 0.18574 0.19451 0.19775 0.20163 0.21086 0.21384 0.22029 0.22785 0.23501 0.24233 0.24482 0.25704 0.26105 0.26320 0.26749 0.26812 0.27376 0.27897 0.28335 0.28894 0.29384 0.30333 0.30761 0.31200 0.31586 0.33027 0.33823 0.34623 0.36362 0.37165 0.38221 0.38679 0.40334 0.42237 0.42592 0.45516 0.46626 0.47732 0.49865 0.50281 0.50494 0.51927 0.52324 0.53239 0.54069 0.55568 0.56071 0.56739 0.57766 0.58821 0.60394 0.61060 0.62266 0.63697 0.65439 0.67215 0.67791 0.71149 0.77390 0.94806 0.95360 0.95995 0.96439 0.97153 0.97755 0.98538 0.98930 0.99353 1.00962 1.01849 1.02038 1.03535 1.04724 1.05010 1.05837 1.07403 1.08975 1.10585 1.12414 1.13199 1.14685 1.17661 1.21454 1.22786 1.23970 1.24669 1.26732 1.27020 1.29367 1.32054 1.32739 1.33664 1.35193 1.35539 1.37109 1.37387 1.37875 1.38512 1.40786 1.42198 1.42264 1.43673 1.44637 1.45597 1.46888 1.47531 1.48575 1.51147 1.52582 1.53854 1.57987 1.58430 1.59069 1.60749 1.61144 1.61488 1.63363 1.63561 1.65897 1.69248 1.70224 1.70809 1.73160 1.75523 1.77317 1.82318 1.83549 1.86164 1.96972 2.00501 2.01910 2.02884 2.04381 2.05792 2.07086 2.09482 2.18004 2.20149 2.21197 2.23528 2.26101 2.29058 2.30844 2.32683 2.35410 2.39826 2.43595 2.44670 2.48892 2.56866 2.57573 2.60198 2.61165 2.64654 2.70971 2.71741 2.73171 2.76658 2.79095 2.82060 2.85179 2.85716 2.91191 3.06680 3.08788 3.09310 3.10962 3.11178 3.12383 3.12893 3.13843 3.15160 3.15266 3.18074 3.21858 3.22467 3.28514 3.30344 3.31073 3.31452 3.31589 3.33410 3.34564 3.48910 3.51768 3.67149 3.67953 3.69280 3.71038 3.73538 3.78953 3.80258 3.81054 3.82675 3.84690 3.85153 3.85629 3.87139 3.87891 3.88563 3.90701 3.91573 3.91925 3.92413 3.93999 3.95295 3.97090 4.09496 4.21986 4.23424 4.37136 4.65051 4.66360 4.97656 4.98929 5.00321 5.00508 5.02301 5.05568 5.19011 5.31294 5.38391 5.38593 5.39290 5.43362 5.46472 5.59367 5.61895 5.63311 5.63945 5.65841 5.66731 5.68882 5.77300 6.30398 6.32983 6.37924 6.40761 6.43457 6.46137 6.51026 6.61904 6.65568 14.55453 49.86355 49.87960 49.89676 49.90470 49.92654 49.95688 49.98329 66.83914 66.85111 66.86069 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 -0.707634 0.439456 0.490954 0.305433 -0.670325 0.312082 -0.937509 0.564002 0.335848 0.485762 -0.651973 0.389247 -0.648600 0.326476 0.327119 -0.663570 0.397121 0.310158 -0.773987 0.428783 0.353718 0.934757 -0.423015 -0.448558 -0.475743 -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 0.786778 -0.022395 -0.451747 0.042707 0.004995 0.043708 0.008514 0.934757 -0.423015 -0.448558 -0.475743 0.00000 -1.09494238e+00 -7.77272093e-01 -1.53317261e+00 9.79281258e+01 -4.28312732e-01 9.11511179e+01 -1.17585444e+00 1.30979794e+00 9.07344666e+01 -9.5650 -3.1325 -0.0007 -0.0006 0.0009 13.8564 22.8317 36.6551 43.1761 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 20.9325 36.6331 42.9806 46.1496 55.0464 59.3720 79.0227 86.3682 106.7972 115.2091 139.6008 167.1448 178.2478 184.5360 207.1378 239.1311 250.7660 258.6817 265.4550 272.1716 287.0823 299.4566 307.9212 317.4133 353.8085 363.5622 387.4012 400.1946 478.1569 499.6085 503.5572 510.1486 526.4274 599.5131 616.1304 668.6212 739.7903 764.2737 770.4263 799.1467 888.0062 896.0758 929.7005 951.9469 994.6413 1031.4426 1256.7686 1400.1734 1595.4596 1595.7930 1609.3596 1632.1132 1660.8358 1732.3133 1795.6431 2263.5122 2704.4801 2867.8280 3330.9184 3397.0586 3402.3497 3468.4178 3634.9916 3696.1643 3777.0151 3817.6452 3828.5381 3831.6107 3854.9772 5.8560 5.3642 7.1070 6.6317 7.4685 6.1032 5.8404 6.2770 1.0551 6.0698 6.4352 6.1765 2.9926 4.6053 6.0232 5.7450 4.6148 1.1165 3.9484 1.6052 1.2080 6.4203 1.2931 1.1088 1.8017 1.8204 4.1300 1.2508 1.1182 2.6965 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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) 0 1-A -860.0718874 7.309E-9 8.752E-6 0.1841894 0.2056819 -859.8662056 -859.8652614 -859.9390787 14.5573085,-12.7776102,-1.7796983,2.3883875,-13.9798749,-3.6718714 C01 [X(B1F3H14O7)] -0.18775 1.5195921 -1.3450869 -1.3242542 -0.0761215 0.0532128 -0.1075134 -1.3330021 0.2254376 0.05498 0.2436648 -1.004243 1.2511813 -0.4098085 -0.2441559 -0.4095835 0.5555355 0.1450622 -0.2216756 0.1382505 0.4682752 0.3826044 -0.117317 0.1487425 -0.0999439 0.7126713 -0.4895642 0.1208237 -0.5099879 1.21558 0.5644662 0.0883922 0.0012869 0.1288263 0.5266771 -0.0029048 -0.0156632 -0.0399515 0.3513131 -0.9310309 -0.1570336 0.01104 -0.1553802 -0.8634684 -0.2021338 0.0186212 -0.1850772 -0.8855 0.3984026 0.0035938 0.0143828 0.042594 0.315474 0.0452219 -0.0064218 0.0748302 0.3979554 -1.3500538 -0.0764409 0.2191284 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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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; 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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; 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/ CONF63 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 51 802.0067593734 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) -0.0253120726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018809 0.000000 1.019399 1.603750 0.000000 2.816874 1.955129 3.222220 0.000000 4.948419 4.572223 4.554284 3.669242 0.000000 5.398048 4.891711 5.153422 3.616054 0.965533 0.000000 2.511341 2.872236 2.987939 3.258632 4.826664 5.121230 0.000000 1.046409 1.626456 1.663323 2.810010 4.783588 5.189758 1.468769 0.000000 4.358671 4.101154 4.033020 3.324527 0.974453 1.537928 3.929983 4.039498 0.000000 3.036979 3.619996 3.366115 4.210437 5.361838 5.747451 0.983924 2.035651 4.423408 0.000000 2.593510 1.589771 2.946181 0.972463 4.072575 4.127297 3.771508 2.944483 3.846769 4.676457 0.000000 2.881532 1.999527 2.887855 1.544985 3.458260 3.616397 4.187248 3.313875 3.401942 5.021536 0.982632 0.000000 4.371974 5.146549 4.504061 5.939084 6.590931 7.084974 2.746609 3.526976 5.645891 1.762843 6.348341 6.611185 0.000000 4.934846 5.651056 4.935375 6.261295 6.383258 6.893963 3.184295 4.073343 5.443674 2.256077 6.738238 6.905168 0.966359 0.000000 5.003725 5.744719 5.272463 6.463576 7.346859 7.764858 3.205639 4.123002 6.384155 2.277333 6.916206 7.278244 0.966254 1.529270 0.000000 2.586541 2.908405 1.575804 4.106886 4.179910 4.969169 4.154019 3.086632 3.869184 4.398760 3.792911 3.312701 5.266138 5.475535 6.157463 0.000000 2.880981 2.856650 2.010872 3.655643 3.494239 4.243250 4.401348 3.388149 3.362496 4.811206 3.315440 2.641119 5.879905 6.038258 6.756039 0.985528 0.000000 3.063590 3.485398 2.098950 4.485558 3.956456 4.824523 4.047474 3.270801 3.559769 4.139869 4.360917 3.884879 4.813978 4.877595 5.751900 0.966211 1.552419 0.000000 3.764241 3.238121 3.248340 3.103826 2.723131 3.203629 5.044417 4.204400 2.995793 5.688537 2.771770 1.807348 7.032986 7.146462 7.844188 2.746618 1.774102 3.177770 0.000000 4.140762 3.649294 3.652412 3.137872 1.749254 2.269479 4.918521 4.351176 2.156392 5.544790 3.108381 2.231001 6.875792 6.873992 7.681767 3.156657 2.245592 3.314174 0.987139 0.000000 4.608940 4.054697 4.065770 3.878998 3.240011 3.647611 6.006991 5.128253 3.719763 6.648631 3.456349 2.478193 7.965119 8.062778 8.789993 3.391589 2.421882 3.853352 0.965092 1.566028 0.000000 3.330200 3.363596 3.592243 2.963684 3.762298 3.933745 1.441468 2.441640 2.842164 2.030228 3.722725 3.978998 3.565066 3.638512 4.052636 4.411856 4.398437 4.184796 4.657846 4.270690 5.599518 0.000000 4.660322 4.734748 4.943613 4.158064 4.529557 4.564851 2.369730 3.693780 3.623105 2.568049 5.007426 5.294286 3.657076 3.524873 3.910861 5.702943 5.715033 5.346194 5.921985 5.406609 6.835414 1.411813 0.000000 3.538580 3.627715 3.378325 3.372344 2.772320 3.226215 2.381317 2.876880 1.804496 2.688146 3.977941 3.875438 3.863118 3.703823 4.580408 3.666452 3.600226 3.230411 3.960694 3.440069 4.863427 1.441411 2.303561 0.000000 3.469934 3.079281 3.866752 1.912955 3.533629 3.422510 2.334844 2.844337 2.840789 3.206157 2.842091 3.217710 4.884320 5.045528 5.308997 4.746398 4.481565 4.751729 4.238173 3.878854 5.113325 1.426404 2.311843 2.309011 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:-.2297,-1.9961,.9786;-.8891,-1.4026,1.4794;-.6657,-2.1278,.0665;-1.2264,.4834,1.8694;-1.9499,1.9892,-1.3975;-2.056,2.7549,-.819;1.6852,-.3955,.6994;.6051,-1.3812,.8375;-1.0437,1.6725,-1.2298;2.4032,-.746,.1253;-1.8509,-.25,2.0028;-2.4626,-.193,1.2359;3.6747,-1.4103,-.8993;3.7696,-.8324,-1.6679;4.5242,-1.3502,-.4428;-1.5248,-2.1666,-1.2539;-2.2027,-1.4792,-1.0562;-.9994,-1.8069,-1.9807;-3.2342,-.1943,-.3984;-2.8864,.643,-.7886;-4.1885,-.1914,-.5425;1.2394,.9101,.2816;2.3088,1.8202,.1361;.5422,.8491,-.9785;.3221,1.419,1.2482; 0.8202120 0.4940856 0.4266785 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= 1.76D-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= 336 335 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071887433306 -860.071887433284 0.000000000022 -860.071887433 2 8.572697990937e+02 -3.644094919913e+03 1.124760364518e+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. PT97S Tue Apr 25 12:14:46 2023 -24.64339 -24.64201 -24.63679 -19.17283 -19.14043 -19.13608 -19.13340 -19.13216 -19.13091 -19.11554 -6.85229 -1.19456 -1.15229 -1.14909 -1.07860 -1.03097 -1.02883 -1.02251 -1.01869 -1.00864 -1.00030 -0.57601 -0.57216 -0.56035 -0.54928 -0.54124 -0.54094 -0.53849 -0.53735 -0.52201 -0.49685 -0.49197 -0.44248 -0.43839 -0.42487 -0.41974 -0.41613 -0.40937 -0.40623 -0.40172 -0.38762 -0.38602 -0.38351 -0.36796 -0.35961 -0.33642 -0.33365 -0.33312 -0.33183 -0.32849 -0.32126 -0.00588 0.01277 0.02680 0.03324 0.06146 0.06392 0.08236 0.09794 0.10273 0.10954 0.11730 0.12664 0.13797 0.14020 0.14412 0.15226 0.15863 0.16158 0.16631 0.17695 0.17899 0.18574 0.19451 0.19775 0.20163 0.21086 0.21384 0.22029 0.22785 0.23501 0.24233 0.24482 0.25704 0.26105 0.26320 0.26749 0.26812 0.27376 0.27897 0.28335 0.28894 0.29384 0.30333 0.30761 0.31200 0.31586 0.33027 0.33823 0.34623 0.36362 0.37165 0.38221 0.38679 0.40334 0.42237 0.42592 0.45516 0.46626 0.47732 0.49865 0.50281 0.50494 0.51927 0.52324 0.53239 0.54069 0.55568 0.56071 0.56739 0.57766 0.58821 0.60394 0.61060 0.62266 0.63697 0.65439 0.67215 0.67791 0.71149 0.77390 0.94806 0.95360 0.95995 0.96439 0.97153 0.97755 0.98538 0.98930 0.99353 1.00962 1.01849 1.02038 1.03535 1.04724 1.05010 1.05837 1.07403 1.08975 1.10585 1.12414 1.13199 1.14685 1.17661 1.21454 1.22786 1.23970 1.24669 1.26732 1.27020 1.29367 1.32054 1.32739 1.33664 1.35193 1.35539 1.37109 1.37387 1.37875 1.38512 1.40786 1.42198 1.42264 1.43673 1.44637 1.45597 1.46888 1.47531 1.48575 1.51147 1.52582 1.53854 1.57987 1.58430 1.59069 1.60749 1.61144 1.61489 1.63363 1.63561 1.65897 1.69248 1.70224 1.70809 1.73160 1.75523 1.77317 1.82318 1.83549 1.86164 1.96972 2.00501 2.01910 2.02884 2.04381 2.05792 2.07086 2.09482 2.18004 2.20149 2.21197 2.23528 2.26101 2.29058 2.30844 2.32683 2.35410 2.39826 2.43595 2.44670 2.48892 2.56866 2.57573 2.60198 2.61165 2.64654 2.70971 2.71741 2.73171 2.76658 2.79095 2.82060 2.85179 2.85716 2.91191 3.06680 3.08788 3.09310 3.10962 3.11178 3.12383 3.12893 3.13843 3.15160 3.15266 3.18074 3.21858 3.22467 3.28514 3.30344 3.31073 3.31452 3.31589 3.33410 3.34564 3.48910 3.51768 3.67149 3.67953 3.69280 3.71038 3.73538 3.78953 3.80258 3.81054 3.82675 3.84690 3.85153 3.85629 3.87139 3.87891 3.88563 3.90701 3.91573 3.91925 3.92413 3.93999 3.95295 3.97090 4.09496 4.21986 4.23424 4.37136 4.65051 4.66360 4.97656 4.98929 5.00321 5.00508 5.02301 5.05568 5.19011 5.31294 5.38391 5.38593 5.39290 5.43362 5.46472 5.59367 5.61895 5.63312 5.63945 5.65841 5.66731 5.68882 5.77300 6.30398 6.32983 6.37924 6.40761 6.43457 6.46137 6.51026 6.61904 6.65568 14.55453 49.86355 49.87960 49.89676 49.90470 49.92654 49.95688 49.98329 66.83914 66.85111 66.86069 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 -0.707634 0.439456 0.490954 0.305432 -0.670325 0.312082 -0.937509 0.564002 0.335848 0.485762 -0.651972 0.389246 -0.648600 0.326476 0.327119 -0.663570 0.397120 0.310157 -0.773987 0.428783 0.353718 0.934758 -0.423016 -0.448558 -0.475743 -0.00000 -2.7831 -1.9756 -3.8969 5.1802 -37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881 26.5139 -14.7616 -11.7524 -13.5560 -3.5301 2.1881 26.6480 41.0021 -27.8783 -21.7109 -17.8080 -37.6292 26.8540 -9.5254 6.3808 -7.1117 -845.1260 -934.8498 -586.4930 -139.3419 -38.9647 -77.6273 -21.1943 -6.1363 46.5050 -489.3386 -403.5549 -277.6149 -3.9535 -16.0336 11.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF63water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718874 RMSD=6.853e-09 Dipole=-0.18775,1.5195934,-1.3450872 Quadrupole=14.5573101,-12.7776135,-1.7796966,2.3883913,-13.9798728,-3.6718724 PG=C01 [X(B1F3H14O7)] 0 0.4598642935 1.5009703501 1.5819830604 0 1.3851279208 1.1171006405 1.3962347032 0 0.2413099122 2.0276382651 0.7369799747 0 2.2361053195 -0.5027002831 0.7073126056 0 1.1678386772 -0.6903085647 -2.7979618543 0 1.7362751856 -1.4687187632 -2.7412852942 0 -0.9076227795 -0.6052771564 1.5588622982 0 -0.1633954572 0.6605038617 1.5936020528 0 0.4940934076 -0.821440798 -2.1062751308 0 -1.8761873363 -0.4394885868 1.6088857982 0 2.6670839249 0.3588324106 0.8403668249 0 2.7077112223 0.7534428459 -0.0586310385 0 -3.6041531101 -0.1057010346 1.7105527079 0 -4.0216698355 -0.4531960397 0.911317891 0 -3.992234434 -0.6191206876 2.4312749766 0 0.1327452044 2.7489641631 -0.6598244008 0 0.9120322887 2.3682989679 -1.1278757442 0 -0.6398662717 2.4084491697 -1.1295953934 0 2.3528219003 1.4874542293 -1.6716364226 0 2.0080151423 0.712544458 -2.1766766481 0 3.0189926198 1.9073531058 -2.2295835817 0 -0.5561308719 -1.4636432533 0.4554623953 0 -1.310645112 -2.6568659891 0.4434357044 0 -0.760722696 -0.8038026361 -0.8096140971 0 0.8298464454 -1.7891573987 0.5434186072 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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; 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/ CONF63 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 51 802.0067593734 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) -0.0253120726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018809 0.000000 1.019399 1.603750 0.000000 2.816874 1.955129 3.222220 0.000000 4.948419 4.572223 4.554284 3.669242 0.000000 5.398048 4.891711 5.153422 3.616054 0.965533 0.000000 2.511341 2.872236 2.987939 3.258632 4.826664 5.121230 0.000000 1.046409 1.626456 1.663323 2.810010 4.783588 5.189758 1.468769 0.000000 4.358671 4.101154 4.033020 3.324527 0.974453 1.537928 3.929983 4.039498 0.000000 3.036979 3.619996 3.366115 4.210437 5.361838 5.747451 0.983924 2.035651 4.423408 0.000000 2.593510 1.589771 2.946181 0.972463 4.072575 4.127297 3.771508 2.944483 3.846769 4.676457 0.000000 2.881532 1.999527 2.887855 1.544985 3.458260 3.616397 4.187248 3.313875 3.401942 5.021536 0.982632 0.000000 4.371974 5.146549 4.504061 5.939084 6.590931 7.084974 2.746609 3.526976 5.645891 1.762843 6.348341 6.611185 0.000000 4.934846 5.651056 4.935375 6.261295 6.383258 6.893963 3.184295 4.073343 5.443674 2.256077 6.738238 6.905168 0.966359 0.000000 5.003725 5.744719 5.272463 6.463576 7.346859 7.764858 3.205639 4.123002 6.384155 2.277333 6.916206 7.278244 0.966254 1.529270 0.000000 2.586541 2.908405 1.575804 4.106886 4.179910 4.969169 4.154019 3.086632 3.869184 4.398760 3.792911 3.312701 5.266138 5.475535 6.157463 0.000000 2.880981 2.856650 2.010872 3.655643 3.494239 4.243250 4.401348 3.388149 3.362496 4.811206 3.315440 2.641119 5.879905 6.038258 6.756039 0.985528 0.000000 3.063590 3.485398 2.098950 4.485558 3.956456 4.824523 4.047474 3.270801 3.559769 4.139869 4.360917 3.884879 4.813978 4.877595 5.751900 0.966211 1.552419 0.000000 3.764241 3.238121 3.248340 3.103826 2.723131 3.203629 5.044417 4.204400 2.995793 5.688537 2.771770 1.807348 7.032986 7.146462 7.844188 2.746618 1.774102 3.177770 0.000000 4.140762 3.649294 3.652412 3.137872 1.749254 2.269479 4.918521 4.351176 2.156392 5.544790 3.108381 2.231001 6.875792 6.873992 7.681767 3.156657 2.245592 3.314174 0.987139 0.000000 4.608940 4.054697 4.065770 3.878998 3.240011 3.647611 6.006991 5.128253 3.719763 6.648631 3.456349 2.478193 7.965119 8.062778 8.789993 3.391589 2.421882 3.853352 0.965092 1.566028 0.000000 3.330200 3.363596 3.592243 2.963684 3.762298 3.933745 1.441468 2.441640 2.842164 2.030228 3.722725 3.978998 3.565066 3.638512 4.052636 4.411856 4.398437 4.184796 4.657846 4.270690 5.599518 0.000000 4.660322 4.734748 4.943613 4.158064 4.529557 4.564851 2.369730 3.693780 3.623105 2.568049 5.007426 5.294286 3.657076 3.524873 3.910861 5.702943 5.715033 5.346194 5.921985 5.406609 6.835414 1.411813 0.000000 3.538580 3.627715 3.378325 3.372344 2.772320 3.226215 2.381317 2.876880 1.804496 2.688146 3.977941 3.875438 3.863118 3.703823 4.580408 3.666452 3.600226 3.230411 3.960694 3.440069 4.863427 1.441411 2.303561 0.000000 3.469934 3.079281 3.866752 1.912955 3.533629 3.422510 2.334844 2.844337 2.840789 3.206157 2.842091 3.217710 4.884320 5.045528 5.308997 4.746398 4.481565 4.751729 4.238173 3.878854 5.113325 1.426404 2.311843 2.309011 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:-.2297,-1.9961,.9786;-.8891,-1.4026,1.4794;-.6657,-2.1278,.0665;-1.2264,.4834,1.8694;-1.9499,1.9892,-1.3975;-2.056,2.7549,-.819;1.6852,-.3955,.6994;.6051,-1.3812,.8375;-1.0437,1.6725,-1.2298;2.4032,-.746,.1253;-1.8509,-.25,2.0028;-2.4626,-.193,1.2359;3.6747,-1.4103,-.8993;3.7696,-.8324,-1.6679;4.5242,-1.3502,-.4428;-1.5248,-2.1666,-1.2539;-2.2027,-1.4792,-1.0562;-.9994,-1.8069,-1.9807;-3.2342,-.1943,-.3984;-2.8864,.643,-.7886;-4.1885,-.1914,-.5425;1.2394,.9101,.2816;2.3088,1.8202,.1361;.5422,.8491,-.9785;.3221,1.419,1.2482; 0.8202120 0.4940856 0.4266785 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= 1.76D-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= 336 335 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071887433306 -860.071887433282 0.000000000024 -860.071887433 2 8.572697990937e+02 -3.644094919913e+03 1.124760364518e+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 7.7397 160.19 0.0248 0.000 51 52 0.69267 51 53 0.10808 -859.787457169 2 Singlet-A 7.9114 156.72 0.0466 0.000 49 52 0.17138 50 52 0.61199 50 53 -0.23487 3 Singlet-A 7.9719 155.53 0.0620 0.000 46 52 0.11403 46 53 0.10009 47 52 0.45713 47 53 0.25694 48 52 0.37344 48 53 0.17348 49 52 0.10131 4 Singlet-A 8.0408 154.19 0.0189 0.000 47 52 -0.24586 48 52 0.20235 48 53 -0.10552 49 52 0.53500 49 53 -0.18390 50 52 -0.17646 5 Singlet-A 8.1278 152.54 0.0453 0.000 46 52 -0.11727 47 52 -0.29100 48 52 0.48605 48 53 -0.14977 49 52 -0.31471 6 Singlet-A 8.1712 151.73 0.1080 0.000 46 52 0.62919 46 53 -0.11228 46 54 -0.14957 47 52 -0.17191 47 53 0.12562 7 Singlet-A 8.3732 148.07 0.0001 0.000 51 52 -0.10767 51 53 0.69023 8 Singlet-A 8.6461 143.40 0.0077 0.000 49 53 0.11955 50 52 0.25315 50 53 0.60635 9 Singlet-A 8.6557 143.24 0.0244 0.000 45 52 -0.30053 46 52 -0.10542 46 53 0.15019 47 52 -0.24389 47 53 0.39946 48 52 -0.16414 48 53 0.29425 10 Singlet-A 8.7572 141.58 0.0047 0.000 47 53 -0.13539 49 52 0.21433 49 53 0.57143 50 53 -0.16287 51 54 0.22353 11 Singlet-A 8.7641 141.47 0.0002 0.000 49 53 -0.20766 51 54 0.64970 12 Singlet-A 8.8014 140.87 0.0108 0.000 45 52 0.25115 47 52 -0.17671 47 53 -0.22958 48 52 0.13884 48 53 0.54269 49 53 -0.11087 13 Singlet-A 8.8223 140.54 0.0272 0.000 45 52 0.52523 46 52 -0.10507 46 53 -0.11146 47 53 0.35405 48 52 -0.13254 51 54 0.10909 51 55 -0.11086 14 Singlet-A 8.8497 140.10 0.0114 0.000 51 55 0.67860 15 Singlet-A 8.9133 139.10 0.0073 0.000 45 52 0.18593 46 52 0.12141 46 53 0.63262 48 53 -0.13869 16 Singlet-A 8.9879 137.95 0.0021 0.000 44 52 0.52977 50 54 0.41794 17 Singlet-A 9.0100 137.61 0.0087 0.000 44 52 -0.43855 49 54 0.14486 50 54 0.48531 18 Singlet-A 9.0962 136.30 0.0073 0.000 46 54 -0.16771 48 54 0.27599 49 54 0.55165 50 54 -0.14396 19 Singlet-A 9.1266 135.85 0.0043 0.000 46 54 -0.23727 48 54 0.44700 48 55 0.11305 49 54 -0.27587 49 55 -0.17936 50 55 0.25744 20 Singlet-A 9.1636 135.30 0.0064 0.000 46 54 -0.30653 47 54 0.35806 49 54 -0.16013 49 55 0.29380 50 55 -0.32747 PT3078.300S Tue Apr 25 12:21:13 2023 -24.64339 -24.64201 -24.63679 -19.17283 -19.14043 -19.13608 -19.13340 -19.13216 -19.13091 -19.11554 -6.85229 -1.19456 -1.15229 -1.14909 -1.07860 -1.03097 -1.02883 -1.02251 -1.01869 -1.00864 -1.00030 -0.57601 -0.57216 -0.56035 -0.54928 -0.54124 -0.54094 -0.53849 -0.53735 -0.52201 -0.49685 -0.49197 -0.44248 -0.43839 -0.42487 -0.41974 -0.41613 -0.40937 -0.40623 -0.40172 -0.38762 -0.38602 -0.38351 -0.36796 -0.35961 -0.33642 -0.33365 -0.33312 -0.33183 -0.32849 -0.32126 -0.00588 0.01277 0.02680 0.03324 0.06146 0.06392 0.08236 0.09794 0.10273 0.10954 0.11730 0.12664 0.13797 0.14020 0.14412 0.15226 0.15863 0.16158 0.16631 0.17695 0.17899 0.18574 0.19451 0.19775 0.20163 0.21086 0.21384 0.22029 0.22785 0.23501 0.24233 0.24482 0.25704 0.26105 0.26320 0.26749 0.26812 0.27376 0.27897 0.28335 0.28894 0.29384 0.30333 0.30761 0.31200 0.31586 0.33027 0.33823 0.34623 0.36362 0.37165 0.38221 0.38679 0.40334 0.42237 0.42592 0.45516 0.46626 0.47732 0.49865 0.50281 0.50494 0.51927 0.52324 0.53239 0.54069 0.55568 0.56071 0.56739 0.57766 0.58821 0.60394 0.61060 0.62266 0.63697 0.65439 0.67215 0.67791 0.71149 0.77390 0.94806 0.95360 0.95995 0.96439 0.97153 0.97755 0.98538 0.98930 0.99353 1.00962 1.01849 1.02038 1.03535 1.04724 1.05010 1.05837 1.07403 1.08975 1.10585 1.12414 1.13199 1.14685 1.17661 1.21454 1.22786 1.23970 1.24669 1.26732 1.27020 1.29367 1.32054 1.32739 1.33664 1.35193 1.35539 1.37109 1.37387 1.37875 1.38512 1.40786 1.42198 1.42264 1.43673 1.44637 1.45597 1.46888 1.47531 1.48575 1.51147 1.52582 1.53854 1.57987 1.58430 1.59069 1.60749 1.61144 1.61489 1.63363 1.63561 1.65897 1.69248 1.70224 1.70809 1.73160 1.75523 1.77317 1.82318 1.83549 1.86164 1.96972 2.00501 2.01910 2.02884 2.04381 2.05792 2.07086 2.09482 2.18004 2.20149 2.21197 2.23528 2.26101 2.29058 2.30844 2.32683 2.35410 2.39826 2.43595 2.44670 2.48892 2.56866 2.57573 2.60198 2.61165 2.64654 2.70971 2.71741 2.73171 2.76658 2.79095 2.82060 2.85179 2.85716 2.91191 3.06680 3.08788 3.09310 3.10962 3.11178 3.12383 3.12893 3.13843 3.15160 3.15266 3.18074 3.21858 3.22467 3.28514 3.30344 3.31073 3.31452 3.31589 3.33410 3.34564 3.48910 3.51768 3.67149 3.67953 3.69280 3.71038 3.73538 3.78953 3.80258 3.81054 3.82675 3.84690 3.85153 3.85629 3.87139 3.87891 3.88563 3.90701 3.91573 3.91925 3.92413 3.93999 3.95295 3.97090 4.09496 4.21986 4.23424 4.37136 4.65051 4.66360 4.97656 4.98929 5.00321 5.00508 5.02301 5.05568 5.19011 5.31294 5.38391 5.38593 5.39290 5.43362 5.46472 5.59367 5.61895 5.63312 5.63945 5.65841 5.66731 5.68882 5.77300 6.30398 6.32983 6.37924 6.40761 6.43457 6.46137 6.51026 6.61904 6.65568 14.55453 49.86355 49.87960 49.89676 49.90470 49.92654 49.95688 49.98329 66.83914 66.85111 66.86069 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 -0.707634 0.439456 0.490954 0.305432 -0.670325 0.312082 -0.937509 0.564002 0.335848 0.485762 -0.651972 0.389246 -0.648600 0.326476 0.327119 -0.663570 0.397120 0.310157 -0.773987 0.428783 0.353718 0.934758 -0.423016 -0.448558 -0.475743 -0.00000 -2.7831 -1.9756 -3.8969 5.1802 -37.6400 -78.9155 -75.9063 -13.5560 -3.5301 2.1881 26.5139 -14.7616 -11.7524 -13.5560 -3.5301 2.1881 26.6480 41.0021 -27.8783 -21.7109 -17.8080 -37.6292 26.8540 -9.5254 6.3808 -7.1117 -845.1260 -934.8498 -586.4930 -139.3419 -38.9647 -77.6273 -21.1943 -6.1363 46.5050 -489.3386 -403.5549 -277.6149 -3.9535 -16.0336 11.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718874 RMSD=6.853e-09 PG=C01 [X(B1F3H14O7)] 0 0.4598642935 1.5009703501 1.5819830604 0 1.3851279208 1.1171006405 1.3962347032 0 0.2413099122 2.0276382651 0.7369799747 0 2.2361053195 -0.5027002831 0.7073126056 0 1.1678386772 -0.6903085647 -2.7979618543 0 1.7362751856 -1.4687187632 -2.7412852942 0 -0.9076227795 -0.6052771564 1.5588622982 0 -0.1633954572 0.6605038617 1.5936020528 0 0.4940934076 -0.821440798 -2.1062751308 0 -1.8761873363 -0.4394885868 1.6088857982 0 2.6670839249 0.3588324106 0.8403668249 0 2.7077112223 0.7534428459 -0.0586310385 0 -3.6041531101 -0.1057010346 1.7105527079 0 -4.0216698355 -0.4531960397 0.911317891 0 -3.992234434 -0.6191206876 2.4312749766 0 0.1327452044 2.7489641631 -0.6598244008 0 0.9120322887 2.3682989679 -1.1278757442 0 -0.6398662717 2.4084491697 -1.1295953934 0 2.3528219003 1.4874542293 -1.6716364226 0 2.0080151423 0.712544458 -2.1766766481 0 3.0189926198 1.9073531058 -2.2295835817 0 -0.5561308719 -1.4636432533 0.4554623953 0 -1.310645112 -2.6568659891 0.4434357044 0 -0.760722696 -0.8038026361 -0.8096140971 0 0.8298464454 -1.7891573987 0.5434186072 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:.4599,1.501,1.582;1.3851,1.1171,1.3962;.2413,2.0276,.737;2.2361,-.5027,.7073;1.1678,-.6903,-2.798;1.7363,-1.4687,-2.7413;-.9076,-.6053,1.5589;-.1634,.6605,1.5936;.4941,-.8214,-2.1063;-1.8762,-.4395,1.6089;2.6671,.3588,.8404;2.7077,.7534,-.0586;-3.6042,-.1057,1.7106;-4.0217,-.4532,.9113;-3.9922,-.6191,2.4313;.1327,2.749,-.6598;.912,2.3683,-1.1279;-.6399,2.4084,-1.1296;2.3528,1.4875,-1.6716;2.008,.7125,-2.1767;3.019,1.9074,-2.2296;-.5561,-1.4636,.4555;-1.3106,-2.6569,.4434;-.7607,-.8038,-.8096;.8298,-1.7892,.5434; 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/ CONF63 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 51 802.0067593734 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) -0.0253120726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018809 0.000000 1.019399 1.603750 0.000000 2.816874 1.955129 3.222220 0.000000 4.948419 4.572223 4.554284 3.669242 0.000000 5.398048 4.891711 5.153422 3.616054 0.965533 0.000000 2.511341 2.872236 2.987939 3.258632 4.826664 5.121230 0.000000 1.046409 1.626456 1.663323 2.810010 4.783588 5.189758 1.468769 0.000000 4.358671 4.101154 4.033020 3.324527 0.974453 1.537928 3.929983 4.039498 0.000000 3.036979 3.619996 3.366115 4.210437 5.361838 5.747451 0.983924 2.035651 4.423408 0.000000 2.593510 1.589771 2.946181 0.972463 4.072575 4.127297 3.771508 2.944483 3.846769 4.676457 0.000000 2.881532 1.999527 2.887855 1.544985 3.458260 3.616397 4.187248 3.313875 3.401942 5.021536 0.982632 0.000000 4.371974 5.146549 4.504061 5.939084 6.590931 7.084974 2.746609 3.526976 5.645891 1.762843 6.348341 6.611185 0.000000 4.934846 5.651056 4.935375 6.261295 6.383258 6.893963 3.184295 4.073343 5.443674 2.256077 6.738238 6.905168 0.966359 0.000000 5.003725 5.744719 5.272463 6.463576 7.346859 7.764858 3.205639 4.123002 6.384155 2.277333 6.916206 7.278244 0.966254 1.529270 0.000000 2.586541 2.908405 1.575804 4.106886 4.179910 4.969169 4.154019 3.086632 3.869184 4.398760 3.792911 3.312701 5.266138 5.475535 6.157463 0.000000 2.880981 2.856650 2.010872 3.655643 3.494239 4.243250 4.401348 3.388149 3.362496 4.811206 3.315440 2.641119 5.879905 6.038258 6.756039 0.985528 0.000000 3.063590 3.485398 2.098950 4.485558 3.956456 4.824523 4.047474 3.270801 3.559769 4.139869 4.360917 3.884879 4.813978 4.877595 5.751900 0.966211 1.552419 0.000000 3.764241 3.238121 3.248340 3.103826 2.723131 3.203629 5.044417 4.204400 2.995793 5.688537 2.771770 1.807348 7.032986 7.146462 7.844188 2.746618 1.774102 3.177770 0.000000 4.140762 3.649294 3.652412 3.137872 1.749254 2.269479 4.918521 4.351176 2.156392 5.544790 3.108381 2.231001 6.875792 6.873992 7.681767 3.156657 2.245592 3.314174 0.987139 0.000000 4.608940 4.054697 4.065770 3.878998 3.240011 3.647611 6.006991 5.128253 3.719763 6.648631 3.456349 2.478193 7.965119 8.062778 8.789993 3.391589 2.421882 3.853352 0.965092 1.566028 0.000000 3.330200 3.363596 3.592243 2.963684 3.762298 3.933745 1.441468 2.441640 2.842164 2.030228 3.722725 3.978998 3.565066 3.638512 4.052636 4.411856 4.398437 4.184796 4.657846 4.270690 5.599518 0.000000 4.660322 4.734748 4.943613 4.158064 4.529557 4.564851 2.369730 3.693780 3.623105 2.568049 5.007426 5.294286 3.657076 3.524873 3.910861 5.702943 5.715033 5.346194 5.921985 5.406609 6.835414 1.411813 0.000000 3.538580 3.627715 3.378325 3.372344 2.772320 3.226215 2.381317 2.876880 1.804496 2.688146 3.977941 3.875438 3.863118 3.703823 4.580408 3.666452 3.600226 3.230411 3.960694 3.440069 4.863427 1.441411 2.303561 0.000000 3.469934 3.079281 3.866752 1.912955 3.533629 3.422510 2.334844 2.844337 2.840789 3.206157 2.842091 3.217710 4.884320 5.045528 5.308997 4.746398 4.481565 4.751729 4.238173 3.878854 5.113325 1.426404 2.311843 2.309011 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:-.2297,-1.9961,.9786;-.8891,-1.4026,1.4794;-.6657,-2.1278,.0665;-1.2264,.4834,1.8694;-1.9499,1.9892,-1.3975;-2.056,2.7549,-.819;1.6852,-.3955,.6994;.6051,-1.3812,.8375;-1.0437,1.6725,-1.2298;2.4032,-.746,.1253;-1.8509,-.25,2.0028;-2.4626,-.193,1.2359;3.6747,-1.4103,-.8993;3.7696,-.8324,-1.6679;4.5242,-1.3502,-.4428;-1.5248,-2.1666,-1.2539;-2.2027,-1.4792,-1.0562;-.9994,-1.8069,-1.9807;-3.2342,-.1943,-.3984;-2.8864,.643,-.7886;-4.1885,-.1914,-.5425;1.2394,.9101,.2816;2.3088,1.8202,.1361;.5422,.8491,-.9785;.3221,1.419,1.2482; 0.8202120 0.4940856 0.4266785 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= 4.93D-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= 610 610 610 610 610 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077206210921 -860.111938223891 -0.034732012970 -860.112096016570 -0.000157792679 -860.112251638468 -0.000155621898 -860.112259967337 -0.000008328869 -860.112260849984 -0.000000882647 -860.112260877776 -0.000000027791 -860.112260888093 -0.000000010318 -860.112260888169 -0.000000000076 -860.112260888241 -0.000000000072 -860.112260888 10 8.571561976912e+02 -3.644364175461e+03 1.125102848013e+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. PT1392.900S Tue Apr 25 12:24:07 2023 -24.64140 -24.64009 -24.63494 -19.17214 -19.14004 -19.13587 -19.13304 -19.13181 -19.13067 -19.11361 -6.84216 -1.19084 -1.14936 -1.14611 -1.07733 -1.02991 -1.02762 -1.02138 -1.01741 -1.00746 -0.99780 -0.57350 -0.57010 -0.55903 -0.54803 -0.53992 -0.53962 -0.53702 -0.53599 -0.51926 -0.49398 -0.48907 -0.44154 -0.43795 -0.42470 -0.41913 -0.41512 -0.40909 -0.40583 -0.40132 -0.38704 -0.38557 -0.38267 -0.36712 -0.35860 -0.33665 -0.33377 -0.33322 -0.33190 -0.32856 -0.32061 -0.00642 0.01200 0.02628 0.03248 0.05950 0.06183 0.08024 0.09519 0.09958 0.10773 0.11549 0.12487 0.13516 0.13772 0.14095 0.14976 0.15591 0.15972 0.16365 0.17521 0.17708 0.18349 0.19138 0.19384 0.19780 0.20602 0.20975 0.21619 0.22125 0.22733 0.23374 0.24014 0.25079 0.25172 0.25334 0.25899 0.26033 0.26557 0.26747 0.27712 0.28156 0.28418 0.29107 0.29932 0.30227 0.30524 0.31707 0.32214 0.33607 0.34333 0.35504 0.36931 0.37897 0.39138 0.39511 0.40790 0.42044 0.43792 0.44408 0.45390 0.45790 0.47385 0.48525 0.49257 0.49701 0.50491 0.51138 0.51850 0.52890 0.53781 0.54352 0.55175 0.56231 0.56881 0.57565 0.58474 0.58660 0.59720 0.60454 0.62638 0.63451 0.64211 0.65010 0.66664 0.68367 0.68963 0.69388 0.70430 0.71663 0.72831 0.73635 0.73822 0.74484 0.75987 0.77144 0.78661 0.81031 0.82523 0.83510 0.84931 0.85474 0.85984 0.86314 0.87887 0.88992 0.89649 0.90784 0.91381 0.92346 0.93645 0.94120 0.95278 0.96220 0.96763 0.97366 0.98801 0.99285 1.00281 1.00825 1.01460 1.01873 1.02717 1.03122 1.04157 1.05034 1.05994 1.06247 1.07972 1.09472 1.10459 1.11286 1.12230 1.12592 1.13289 1.14109 1.15088 1.15784 1.16771 1.18530 1.19470 1.20273 1.20743 1.21530 1.22929 1.24471 1.25321 1.25953 1.26822 1.27604 1.28622 1.29960 1.30804 1.31604 1.33052 1.33179 1.34166 1.34992 1.36216 1.36838 1.37848 1.38323 1.39446 1.40114 1.40546 1.41722 1.42624 1.44312 1.45294 1.46145 1.47033 1.47993 1.49363 1.50781 1.51175 1.52986 1.54001 1.54774 1.55634 1.56769 1.57709 1.59561 1.61269 1.61627 1.62873 1.63651 1.64654 1.66999 1.67680 1.69163 1.70585 1.72288 1.73225 1.74602 1.76192 1.78268 1.80099 1.81642 1.82200 1.84905 1.85694 1.86739 1.91018 1.92481 1.97465 1.99401 2.01512 2.02319 2.06208 2.08341 2.14270 2.18637 2.19709 2.20882 2.22747 2.23299 2.25476 2.27247 2.29490 2.31859 2.36562 2.37992 2.39224 2.51522 2.58504 2.60522 2.67095 2.68193 2.71137 2.71589 2.73133 2.75229 2.76262 2.76486 2.79106 2.80849 2.83644 2.85412 2.87915 2.89849 2.95275 3.01688 3.02285 3.04872 3.09710 3.11404 3.12678 3.15140 3.18031 3.19139 3.20774 3.23715 3.24508 3.26995 3.27661 3.28257 3.31616 3.32500 3.34044 3.34899 3.36627 3.38749 3.40182 3.40696 3.41154 3.43970 3.45393 3.46560 3.47762 3.48221 3.49260 3.50564 3.51905 3.52952 3.55554 3.58022 3.59238 3.59796 3.64167 3.66483 3.68702 3.75861 3.78444 3.81575 3.84927 3.89041 3.90871 3.96587 4.00331 4.00923 4.02976 4.04236 4.04764 4.05299 4.09107 4.11037 4.16141 4.18092 4.19943 4.21674 4.23029 4.23881 4.26624 4.29642 4.31200 4.33065 4.35473 4.36978 4.39180 4.40486 4.56932 4.63543 4.64370 4.64648 4.65938 4.66050 4.67894 4.68117 4.69547 4.70308 4.72197 4.72867 4.75983 4.76508 4.77042 4.80269 4.80855 4.83504 4.84979 4.86313 4.87345 4.88171 4.89144 4.91614 4.93626 4.95012 4.96802 4.98666 5.01150 5.03419 5.04333 5.04687 5.06931 5.07508 5.08109 5.12398 5.12943 5.14712 5.14969 5.17577 5.18726 5.22030 5.23194 5.24850 5.27534 5.27879 5.29586 5.29822 5.30955 5.33101 5.34005 5.35660 5.36921 5.38503 5.39713 5.40149 5.41235 5.41526 5.43935 5.44335 5.45415 5.46767 5.47215 5.48908 5.51900 5.52186 5.53242 5.57213 5.57599 5.58792 5.59048 5.59219 5.60755 5.61697 5.62273 5.67184 5.71924 5.72823 5.74037 5.75825 5.77415 5.79894 5.81589 5.83627 5.85836 5.87870 5.92412 5.95123 5.96887 6.12801 6.39545 6.46832 6.49440 6.50284 6.55678 6.57833 6.65152 6.65836 6.66295 6.66602 6.69754 6.70637 6.72812 6.73448 6.74443 6.79707 6.80486 6.86828 6.87278 6.93454 6.94184 6.94835 6.96053 6.98430 6.98941 6.99482 7.00210 7.01898 7.02256 7.07306 7.09065 7.10395 7.13335 7.14421 7.16893 7.21631 7.32651 7.36888 7.38910 7.44035 7.44630 7.65402 8.04619 8.07379 14.37125 14.37665 14.38124 14.38480 14.39271 14.39400 14.39640 14.39904 14.41225 14.41701 14.41872 14.42409 14.44246 14.45017 14.45939 14.46932 14.48120 14.48415 14.48732 14.51335 14.55915 14.65169 14.66771 14.67396 14.68467 14.69169 14.70583 14.84912 14.91266 14.96867 15.05097 15.05625 15.06783 15.07215 15.07580 16.00881 19.34608 19.35123 19.36033 19.37087 19.38456 19.39731 19.39884 19.44397 19.45836 19.48051 19.54124 19.55548 19.57649 19.63460 19.64998 49.97479 50.01829 50.03179 50.03984 50.04917 50.08335 50.18277 66.98982 67.06372 67.08163 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 -0.845873 0.510954 0.557278 0.350731 -0.723713 0.291183 -1.214441 0.743591 0.389972 0.529428 -0.785268 0.430456 -0.612955 0.301484 0.300582 -0.741674 0.462362 0.284257 -0.765577 0.478974 0.310681 1.289596 -0.553114 -0.459125 -0.529788 -0.00000 -2.8958 -2.2882 -3.7851 5.2866 -37.8167 -77.7684 -74.9267 -13.2798 -3.4583 2.0035 25.6872 -14.2645 -11.4227 -13.2798 -3.4583 2.0035 23.2966 37.4209 -26.6137 -21.8753 -18.5795 -36.5277 25.3947 -9.5932 6.0310 -6.5000 -859.1131 -923.4775 -579.4149 -136.0553 -35.1001 -75.8584 -19.7398 -7.5940 43.7363 -484.3605 -400.6915 -274.2815 -5.5869 -14.5343 11.0290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1122609 RMSD=2.254e-09 Dipole=-0.1502158,1.6341041,-1.277972 Quadrupole=14.1343882,-12.482221,-1.6521672,2.2965271,-13.5867066,-3.4554214 PG=C01 [X(B1F3H14O7)] 0 0.4598642935 1.5009703501 1.5819830604 0 1.3851279208 1.1171006405 1.3962347032 0 0.2413099122 2.0276382651 0.7369799747 0 2.2361053195 -0.5027002831 0.7073126056 0 1.1678386772 -0.6903085647 -2.7979618543 0 1.7362751856 -1.4687187632 -2.7412852942 0 -0.9076227795 -0.6052771564 1.5588622982 0 -0.1633954572 0.6605038617 1.5936020528 0 0.4940934076 -0.821440798 -2.1062751308 0 -1.8761873363 -0.4394885868 1.6088857982 0 2.6670839249 0.3588324106 0.8403668249 0 2.7077112223 0.7534428459 -0.0586310385 0 -3.6041531101 -0.1057010346 1.7105527079 0 -4.0216698355 -0.4531960397 0.911317891 0 -3.992234434 -0.6191206876 2.4312749766 0 0.1327452044 2.7489641631 -0.6598244008 0 0.9120322887 2.3682989679 -1.1278757442 0 -0.6398662717 2.4084491697 -1.1295953934 0 2.3528219003 1.4874542293 -1.6716364226 0 2.0080151423 0.712544458 -2.1766766481 0 3.0189926198 1.9073531058 -2.2295835817 0 -0.5561308719 -1.4636432533 0.4554623953 0 -1.310645112 -2.6568659891 0.4434357044 0 -0.760722696 -0.8038026361 -0.8096140971 0 0.8298464454 -1.7891573987 0.5434186072