Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF124 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:.3752,2.0021,1.0599;.9785,1.3957,1.6369;.9116,2.3178,.2224;1.2112,-.228,2.8288;1.697,.4029,-2.3074;1.5219,-.2001,-1.5758;-1.4145,.4521,.1222;-.3738,1.4054,.7122;.8803,.3437,-2.848;-2.3163,.6431,.4002;1.8151,.4639,2.46;2.371,-.0097,1.83;.1526,-1.4226,3.432;-.4208,-.9784,4.0651;-.429,-1.6309,2.6899;1.6185,2.7131,-.996;1.0297,3.2945,-1.4906;1.6666,1.8772,-1.5333;-.681,.0895,-3.6638;-1.1401,-.4178,-2.9836;-.5017,-.5532,-4.3575;-1.1429,-.9604,-.0438;-1.6102,-1.7228,1.0482;-1.7499,-1.4633,-1.2127;.2459,-1.1364,-.1446; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071901/Gau-33973.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071901/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF12 #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/ CONF124 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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 17 18 20 21 23 24 25 1.0318 1.0435 1.0188 1.4986 1.463 0.9896 1.7064 0.9641 0.9812 1.6654 1.5297 0.9628 1.4479 1.7798 0.9645 0.9628 0.9656 0.9641 0.9949 0.9649 0.9625 1.4114 1.4099 1.4035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.0263 106.0503 106.3324 103.251 101.3997 107.1109 113.7183 121.638 113.7245 107.3779 105.5639 104.5913 106.1962 104.6543 104.2427 107.1656 104.2468 105.0166 99.7526 105.2117 104.2172 112.0918 111.2374 108.4333 107.833 108.3886 108.7715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 5 5 1 1 11 1 5 5 2 3 4 8 9 18 2 3 4 8 9 18 11 16 13 7 19 16 11 16 13 7 19 16 5 6 7 4 7 4 5 6 7 4 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.2163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7514 178.8375 178.9552 174.3229 174.8326 182.516 177.7506 179.5615 184.6597 185.0402 181.259 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 116.6617 -26.0263 -128.6408 88.6712 -143.8151 -33.0882 -30.1853 80.5415 -178.4536 71.1227 68.2482 -42.1755 -18.2192 -130.0947 88.9823 -22.8933 9.5054 -97.4673 -95.5076 157.5197 -68.3028 41.4956 -179.7897 -69.9913 94.8155 -144.3654 -24.7983 -47.0757 73.7435 -166.6895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 794.1971783008 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= 1.88D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 59 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00210 0.00283 0.00413 0.00526 0.00704 0.00939 0.01361 0.01544 0.01708 0.01848 0.02041 0.02293 0.02403 0.02483 0.02714 0.02818 0.03568 0.03845 0.04286 0.04823 0.05176 0.05477 0.05789 0.05997 0.06676 0.07057 0.07403 0.08015 0.08567 0.09172 0.09388 0.09510 0.10918 0.11531 0.12185 0.12310 0.12925 0.13830 0.14516 0.15252 0.15756 0.17941 0.18750 0.21828 0.24095 0.26919 0.27984 0.33754 0.40272 0.40463 0.41024 0.42850 0.44276 0.45302 0.49049 0.49224 0.51422 0.54300 0.54453 0.54631 0.54663 0.54791 0.54872 0.54951 0.55977 1.20915 1.83683 9.34198 -5.61198030e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.94205 1.93869 1.93020 2.89095 2.90655 1.86966 3.27553 1.83504 1.85388 3.25251 2.89794 1.82236 2.72439 3.46583 1.82572 1.82458 1.83877 1.82516 1.87436 1.83766 1.82462 2.69882 2.69715 2.68164 1.89779 1.87030 1.86614 1.79544 1.75489 1.92180 2.03185 2.10069 1.97709 1.86926 1.90624 1.84123 1.94415 1.87262 1.83479 1.93172 1.79008 1.84742 1.67802 1.91845 1.82916 1.96071 1.94828 1.89206 1.87460 1.88928 1.89725 3.16528 3.07242 3.10953 3.14241 2.96595 2.98134 3.18609 3.13187 3.16035 3.21453 3.26814 3.13416 2.05854 -0.46217 -2.21136 1.55112 -2.34458 -0.35963 -0.32920 1.65574 -2.87417 1.45450 1.41546 -0.53905 -0.37165 -2.38847 1.49548 -0.52134 0.00154 -1.86053 -1.80306 2.61806 -1.59939 0.39216 2.65722 -1.63442 1.61993 -2.55627 -0.46704 -0.90068 1.20631 -2.98764 -0.00005 0.00004 -0.00004 0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00006 -0.00006 -0.00004 0.00009 -0.00015 0.00011 0.00003 -0.00000 -0.00011 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00002 0.00002 0.00014 -0.00011 0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00019 -0.00003 -0.00024 0.00002 0.00017 0.00006 0.00003 0.00002 -0.00004 -0.00011 0.00015 -0.00005 0.00005 0.00002 0.00011 -0.00003 -0.00003 0.00004 0.00005 0.00003 0.00005 0.00006 0.00008 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00015 -0.00000 -0.00001 -0.00003 -0.00011 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00000 -0.00001 -0.00004 -0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00020 -0.00018 -0.00000 0.00003 0.00003 0.00001 -0.00009 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00009 -0.00002 0.00006 -0.00007 0.00004 -0.00002 0.00004 0.00006 -0.00009 0.00004 -0.00004 -0.00005 -0.00002 0.00005 -0.00008 -0.00002 -0.00045 -0.00053 -0.00054 -0.00061 -0.00005 -0.00009 0.00003 -0.00002 -0.00007 -0.00013 -0.00005 -0.00011 -0.00003 -0.00003 -0.00005 -0.00004 0.00087 0.00068 0.00091 0.00073 0.00010 0.00008 0.00008 0.00016 0.00015 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00015 -0.00000 -0.00001 -0.00003 -0.00011 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00000 -0.00001 -0.00004 -0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00020 -0.00018 -0.00000 0.00003 0.00003 0.00001 -0.00009 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00009 -0.00002 0.00006 -0.00007 0.00004 -0.00002 0.00004 0.00006 -0.00009 0.00004 -0.00004 -0.00005 -0.00002 0.00005 -0.00008 -0.00002 -0.00045 -0.00053 -0.00054 -0.00061 -0.00005 -0.00009 0.00003 -0.00002 -0.00007 -0.00013 -0.00005 -0.00011 -0.00003 -0.00003 -0.00005 -0.00004 0.00087 0.00068 0.00091 0.00073 0.00010 0.00008 0.00008 0.00016 0.00015 0.00014 1.94205 1.93868 1.93023 2.89092 2.90656 1.86968 3.27538 1.83504 1.85387 3.25248 2.89783 1.82236 2.72440 3.46587 1.82572 1.82459 1.83878 1.82516 1.87436 1.83766 1.82462 2.69883 2.69715 2.68164 1.89777 1.87026 1.86612 1.79546 1.75489 1.92178 2.03181 2.10068 1.97709 1.86923 1.90623 1.84121 1.94394 1.87243 1.83479 1.93174 1.79011 1.84743 1.67793 1.91838 1.82919 1.96069 1.94828 1.89207 1.87460 1.88930 1.89723 3.16519 3.07239 3.10959 3.14234 2.96599 2.98132 3.18613 3.13193 3.16026 3.21457 3.26810 3.13410 2.05853 -0.46212 -2.21144 1.55109 -2.34503 -0.36016 -0.32973 1.65513 -2.87422 1.45441 1.41549 -0.53906 -0.37173 -2.38861 1.49543 -0.52145 0.00150 -1.86055 -1.80312 2.61802 -1.59852 0.39285 2.65813 -1.63369 1.62003 -2.55619 -0.46696 -0.90052 1.20645 -2.98750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000060 0.001651 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.375006e-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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 17 18 20 21 23 24 25 1.0277 1.0259 1.0214 1.5298 1.5381 0.9894 1.7333 0.9711 0.981 1.7212 1.5335 0.9644 1.4417 1.834 0.9661 0.9655 0.973 0.9658 0.9919 0.9724 0.9655 1.4282 1.4273 1.4191 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.7355 107.1603 106.9218 102.8711 100.5478 110.1108 116.4164 120.3604 113.2787 107.1009 109.2195 105.4947 111.3914 107.293 105.1258 110.6791 102.5641 105.8492 96.1437 109.9192 104.8033 112.3404 111.628 108.4073 107.4067 108.2476 108.7042 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 5 5 1 1 11 1 5 2 3 4 8 9 18 2 3 4 8 9 11 16 13 7 19 16 11 16 13 7 19 5 6 7 4 7 4 5 6 7 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.357 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 176.0365 178.1631 180.0466 169.9366 170.818 182.5493 179.4431 181.0747 184.1792 187.2509 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 117.9459 -26.4804 -126.7013 88.8724 -134.3343 -20.6055 -18.8617 94.8671 -164.678 83.337 81.0999 -30.8852 -21.2941 -136.8495 85.6849 -29.8705 0.0881 -106.6003 -103.3078 150.0039 -91.6381 22.4694 152.2472 -93.6453 92.8151 -146.4635 -26.7592 -51.605 69.1164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0243478401 PCM SMD-Coulomb. 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0.7288904 0.5795669 0.3823142 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= 1.88D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.13447068e-01 7.72641605e-01 1.29584644e+00 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 0.000784131 0.001435925 0.000072656 -0.000783904 0.001335403 -0.001078230 -0.001531134 -0.000848275 0.003138718 -0.000091934 -0.000355870 0.000457332 0.002711862 0.001117699 -0.001634071 -0.001340668 -0.003325194 0.004375263 0.000137850 0.003139218 0.000346732 -0.000492172 -0.001102289 -0.000258178 -0.001579848 -0.000051310 -0.001379682 -0.001432040 -0.000964270 -0.000017422 0.001124756 -0.000012561 0.001357223 0.002215530 -0.000637965 -0.000976304 0.002564402 -0.000775837 0.001269867 -0.001725407 0.001162243 0.003077150 -0.003547846 -0.000963096 -0.005438712 0.002085486 0.001238840 -0.000396883 -0.000898328 0.002533993 -0.001422105 0.000373157 -0.000647854 -0.000753624 0.000631874 0.003044893 -0.000300837 -0.002583401 -0.002338885 0.004986233 0.000500687 -0.001809006 -0.003277263 -0.000782116 0.005766268 0.000226758 -0.002867002 -0.004699570 0.009368568 -0.004031351 -0.002635108 -0.009724179 0.010557415 0.000392610 -0.002019012 0.010557415 0.002874290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073062913779 -860.073066027063 -0.000003113285 -860.073066042149 -0.000000015086 -860.073066058270 -0.000000016121 -860.073066059347 -0.000000001077 -860.073066059360 -0.000000000014 -860.073066059 6 8.572821063428e+02 -3.634799552271e+03 1.120008784982e+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) PT27149.900S Tue Apr 25 14:03:27 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 -0.767534 0.529839 0.541748 0.447952 -0.697562 0.307411 -0.825584 0.508858 0.401907 0.332360 -0.720590 0.306177 -0.654912 0.317898 0.333842 -0.742849 0.321756 0.450556 -0.657853 0.332577 0.321929 0.989999 -0.444412 -0.462331 -0.471179 -0.00000 -24.64804 -24.64779 -24.64610 -19.17259 -19.13595 -19.13440 -19.13350 -19.13116 -19.12671 -19.12161 -6.85912 -1.20159 -1.15895 -1.15676 -1.07758 -1.02911 -1.02560 -1.01948 -1.01503 -1.01191 -1.00396 -0.58156 -0.57411 -0.57302 -0.54829 -0.54270 -0.54167 -0.53876 -0.53154 -0.51960 -0.50493 -0.49781 -0.44750 -0.43185 -0.42901 -0.41859 -0.41731 -0.41383 -0.40465 -0.40159 -0.39467 -0.38704 -0.38188 -0.37296 -0.36516 -0.34007 -0.33517 -0.33107 -0.32884 -0.32698 -0.32108 -0.00586 0.01719 0.02464 0.03122 0.06128 0.06799 0.07752 0.09677 0.10462 0.11202 0.11990 0.12971 0.13181 0.14308 0.14530 0.15179 0.15366 0.15835 0.16152 0.17503 0.17920 0.18021 0.19371 0.19543 0.20302 0.21114 0.21487 0.22094 0.22569 0.22956 0.23399 0.24684 0.25107 0.25382 0.26440 0.27175 0.27465 0.27793 0.28377 0.28533 0.29628 0.30199 0.30687 0.31535 0.32026 0.32218 0.32576 0.33430 0.35003 0.36267 0.37676 0.37855 0.38285 0.39023 0.40219 0.43717 0.45176 0.46167 0.48281 0.48611 0.49652 0.51269 0.51524 0.52215 0.53056 0.53789 0.55568 0.57470 0.57604 0.58014 0.58877 0.60254 0.60654 0.61756 0.64445 0.65556 0.66699 0.68784 0.70823 0.76819 0.91505 0.94129 0.95233 0.95589 0.96707 0.97316 0.98267 0.99123 1.00492 1.01000 1.01317 1.02725 1.03127 1.05438 1.07026 1.08196 1.08499 1.09819 1.10420 1.11656 1.12236 1.14084 1.18572 1.21056 1.22837 1.23583 1.25142 1.26753 1.27472 1.28646 1.30430 1.31678 1.33194 1.33666 1.35746 1.36463 1.37288 1.38125 1.38580 1.38976 1.40355 1.40616 1.42222 1.43020 1.43385 1.45060 1.45523 1.46674 1.49169 1.49878 1.51927 1.52676 1.55007 1.56337 1.57999 1.60456 1.61308 1.63836 1.64270 1.66430 1.68460 1.69382 1.71187 1.73705 1.76788 1.77795 1.81962 1.87626 1.89159 1.92755 1.99981 2.01075 2.01758 2.03479 2.04582 2.07316 2.11082 2.13582 2.20148 2.22066 2.25477 2.27281 2.27786 2.29334 2.34345 2.36773 2.37898 2.38065 2.43053 2.47228 2.57815 2.58771 2.60938 2.61166 2.63982 2.68223 2.70302 2.71220 2.74242 2.74628 2.76476 2.79024 2.84635 2.87743 3.08087 3.09480 3.09945 3.10687 3.11238 3.13291 3.14011 3.14373 3.15115 3.16303 3.16614 3.19360 3.22688 3.28271 3.29076 3.30002 3.30465 3.31996 3.32302 3.36103 3.51348 3.53233 3.66367 3.68303 3.70777 3.71870 3.72904 3.78066 3.80045 3.81448 3.82420 3.83858 3.84989 3.86030 3.87061 3.88122 3.89017 3.90435 3.90712 3.90945 3.92846 3.94239 3.94952 3.96086 4.09153 4.21261 4.23860 4.35884 4.64272 4.66181 4.96052 4.98736 4.99573 4.99912 5.02298 5.06372 5.14539 5.28563 5.36717 5.37813 5.39068 5.40836 5.45394 5.55817 5.63231 5.63717 5.64715 5.65438 5.68745 5.75338 5.76647 6.32092 6.33306 6.40571 6.41650 6.43335 6.44929 6.51536 6.63582 6.67239 14.54254 49.86005 49.87392 49.88248 49.89984 49.92108 49.93392 49.94862 66.82541 66.85322 66.86116 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 -0.731699 0.530829 0.520263 0.442078 -0.696722 0.297605 -0.813391 0.523594 0.390543 0.339315 -0.721096 0.311141 -0.691038 0.326248 0.340648 -0.751079 0.329780 0.439040 -0.681122 0.334893 0.323198 0.975801 -0.419935 -0.457068 -0.461827 -0.00000 2.19853769e-01 9.51984902e-01 1.50531159e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5588 2.4197 3.8261 4.5614 -58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467 8.2137 -9.2730 1.0593 -0.1136 2.4533 0.2467 -2.6764 9.7105 18.4238 -23.8231 -33.7312 7.5610 8.1023 -3.8092 14.3121 -37.0503 -1400.6198 -1371.3200 -298.7972 -14.3873 165.1838 -34.1087 50.2202 -28.9162 -21.7374 -449.9531 -372.2937 -237.3872 27.6573 -48.6860 19.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0730661 8.303E-9 2.934E-5 -2.8162651,-3.662022,6.4782872,-3.5427398,-1.3398236,-0.2963469 C01 [X(B1F3H14O7)] -0.5052167 1.63228 0.5486275 0.000071189 -0.000068356 0.000000921 -0.000062846 0.000036913 -0.000027234 -0.000042760 0.000015501 -0.000009716 0.000055871 0.000042004 -0.000004338 -0.000005336 -0.000005291 0.000006565 -0.000001199 0.000007031 -0.000006121 -0.000004104 0.000024781 -0.000016845 0.000045344 0.000050523 0.000031727 0.000003761 -0.000005972 -0.000017194 -0.000002762 -0.000016727 -0.000008997 -0.000010119 -0.000057861 0.000025198 -0.000009505 0.000035174 0.000008707 -0.000036119 0.000014925 -0.000036920 0.000000517 -0.000008684 -0.000003333 0.000005026 -0.000010187 0.000044618 -0.000021250 0.000002793 -0.000007755 0.000003029 -0.000006858 -0.000013218 0.000033175 0.000005157 -0.000013495 -0.000002288 0.000034622 0.000018840 -0.000010250 -0.000002163 -0.000024654 -0.000001766 -0.000022916 0.000004022 -0.000026073 -0.000089201 -0.000003397 0.000039145 0.000029370 -0.000033089 0.000015666 -0.000006681 0.000068978 -0.000036347 0.000002103 0.000016728 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:.353,2.0315,1.0359;.9392,1.4751,1.6707;.9276,2.3434,.2452;1.2019,-.1697,2.8686;1.5533,.3576,-2.2935;1.3232,-.1884,-1.5242;-1.3579,.4347,.0145;-.3594,1.4053,.6569;.7388,.321,-2.839;-2.2914,.6005,.1908;1.751,.6233,2.6482;2.5325,.2786,2.1967;.1881,-1.5278,3.2323;-.3543,-1.363,4.0139;-.4447,-1.6209,2.4991;1.773,2.7147,-.9849;1.3522,3.425,-1.4862;1.699,1.9033,-1.5505;-.9248,.0393,-3.5579;-1.2568,-.5209,-2.8356;-.8588,-.5521,-4.3183;-1.0401,-.9667,-.1015;-1.5225,-1.7264,1.0075;-1.5988,-1.5366,-1.2848;.3714,-1.1034,-.1533; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF124 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:.353,2.0315,1.0359;.9392,1.4751,1.6707;.9276,2.3434,.2452;1.2019,-.1697,2.8686;1.5533,.3576,-2.2935;1.3232,-.1884,-1.5242;-1.3579,.4347,.0145;-.3594,1.4053,.6569;.7388,.321,-2.839;-2.2914,.6005,.1908;1.751,.6233,2.6482;2.5325,.2786,2.1967;.1881,-1.5278,3.2323;-.3543,-1.363,4.0139;-.4447,-1.6209,2.4991;1.773,2.7147,-.9849;1.3522,3.425,-1.4862;1.699,1.9033,-1.5505;-.9248,.0393,-3.5579;-1.2568,-.5209,-2.8356;-.8588,-.5521,-4.3183;-1.0401,-.9667,-.1015;-1.5225,-1.7264,1.0075;-1.5988,-1.5366,-1.2848;.3714,-1.1034,-.1533; Optimization 7H2O-BF3/ CONF124 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/CONF124/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 19 12 14 15 17 18 20 21 23 24 25 1.0277 1.0259 1.0214 1.5298 1.5381 0.9894 1.7333 0.9711 0.981 1.7212 1.5335 0.9644 1.4417 1.834 0.9661 0.9655 0.973 0.9658 0.9919 0.9724 0.9655 1.4282 1.4273 1.4191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.7355 107.1603 106.9218 102.8711 100.5478 110.1108 116.4164 120.3604 113.2787 107.1009 109.2195 105.4947 111.3914 107.293 105.1258 110.6791 102.5641 105.8492 96.1437 109.9192 104.8033 112.3404 111.628 108.4073 107.4067 108.2476 108.7042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 5 5 1 1 11 1 5 5 2 3 4 8 9 18 2 3 4 8 9 18 11 16 13 7 19 16 11 16 13 7 19 16 5 6 7 4 7 4 5 6 7 4 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0365 178.1631 180.0466 169.9366 170.818 182.5493 179.4431 181.0747 184.1792 187.2509 179.5741 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 14 15 14 15 23 24 25 23 24 25 117.9459 -26.4804 -126.7013 88.8724 -134.3343 -20.6055 -18.8617 94.8671 -164.678 83.337 81.0999 -30.8852 -21.2941 -136.8495 85.6849 -29.8705 0.0881 -106.6003 -103.3078 150.0039 -91.6381 22.4694 152.2472 -93.6453 92.8151 -146.4635 -26.7592 -51.605 69.1164 -171.1794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00068 0.00140 0.00189 0.00204 0.00440 0.00547 0.00760 0.00807 0.00900 0.00961 0.01036 0.01148 0.01272 0.01356 0.01597 0.01633 0.01655 0.01721 0.01875 0.02017 0.02110 0.02225 0.02505 0.02596 0.02804 0.03048 0.03271 0.03393 0.03538 0.04035 0.05111 0.05481 0.05885 0.06238 0.06548 0.07087 0.07337 0.08008 0.08356 0.09006 0.09533 0.11367 0.13527 0.15845 0.17386 0.18311 0.21094 0.25776 0.27330 0.33114 0.35336 0.35860 0.36682 0.38078 0.39436 0.44093 0.44913 0.47616 0.48501 0.48913 0.49739 0.52316 0.52465 0.52603 0.52632 0.52744 1.53781 3.48063 Angle between NR and scaled steps= 1.74 degrees. Angle between quadratic step and forces= 87.33 degrees. 1 2 3 4 0.05570391 0.00387153 0.00000913 0.00000000 0.00146180 0.00001949 0.00001910 0.00001910 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.94205 1.93869 1.93020 2.89095 2.90655 1.86966 3.27553 1.83504 1.85388 3.25251 2.89794 1.82236 2.72439 3.46583 1.82572 1.82458 1.83877 1.82516 1.87436 1.83766 1.82462 2.69882 2.69715 2.68164 1.89779 1.87030 1.86614 1.79544 1.75489 1.92180 2.03185 2.10069 1.97709 1.86926 1.90624 1.84123 1.94415 1.87262 1.83479 1.93172 1.79008 1.84742 1.67802 1.91845 1.82916 1.96071 1.94828 1.89206 1.87460 1.88928 1.89725 3.16528 3.07242 3.10953 3.14241 2.96595 2.98134 3.18609 3.13187 3.16035 3.21453 3.26814 3.13416 2.05854 -0.46217 -2.21136 1.55112 -2.34458 -0.35963 -0.32920 1.65574 -2.87417 1.45450 1.41546 -0.53905 -0.37165 -2.38847 1.49548 -0.52134 0.00154 -1.86053 -1.80306 2.61806 -1.59939 0.39216 2.65722 -1.63442 1.61993 -2.55627 -0.46704 -0.90068 1.20631 -2.98764 -0.00005 0.00004 -0.00004 0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00001 -0.00006 -0.00006 -0.00004 0.00009 -0.00015 0.00011 0.00003 -0.00000 -0.00011 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00002 0.00002 0.00014 -0.00011 0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00019 -0.00003 -0.00024 0.00002 0.00017 0.00006 0.00003 0.00002 -0.00004 -0.00011 0.00015 -0.00005 0.00005 0.00002 0.00011 -0.00003 -0.00003 0.00004 0.00005 0.00003 0.00005 0.00006 0.00008 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 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 -0.00105 0.00021 -0.00021 0.00312 -0.00062 -0.00034 0.00544 0.00002 -0.00008 -0.00069 -0.00055 -0.00002 -0.00009 0.00151 -0.00030 0.00008 -0.00020 0.00000 0.00007 -0.00012 0.00001 -0.00018 -0.00063 0.00033 0.00324 0.00403 0.00089 -0.00001 -0.00430 -0.00053 0.00107 0.00177 0.00031 0.01005 0.00321 0.00104 -0.00869 0.00702 -0.00165 -0.00248 0.00826 -0.00047 -0.00082 0.00189 -0.00024 0.00057 -0.00007 -0.00058 0.00045 -0.00095 0.00056 0.00757 0.00280 0.00483 0.00538 -0.00241 0.00642 -0.00404 -0.00139 0.00814 -0.00160 0.00017 0.00180 -0.02553 -0.03210 -0.01840 -0.02497 0.08483 0.09576 0.09249 0.10342 0.03836 0.03549 0.03069 0.02781 -0.02043 -0.02227 -0.02207 -0.02390 -0.00578 -0.00538 -0.00016 0.00024 -0.09824 -0.10098 -0.11068 -0.11343 -0.00276 -0.00182 -0.00155 -0.00810 -0.00716 -0.00689 -0.00105 0.00021 -0.00021 0.00312 -0.00062 -0.00034 0.00544 0.00002 -0.00008 -0.00069 -0.00055 -0.00002 -0.00009 0.00151 -0.00030 0.00008 -0.00020 0.00000 0.00007 -0.00012 0.00001 -0.00018 -0.00063 0.00033 0.00321 0.00401 0.00086 -0.00002 -0.00430 -0.00053 0.00107 0.00176 0.00030 0.01000 0.00311 0.00097 -0.00867 0.00705 -0.00159 -0.00247 0.00826 -0.00047 -0.00082 0.00189 -0.00024 0.00057 -0.00007 -0.00058 0.00045 -0.00095 0.00056 0.00755 0.00280 0.00482 0.00537 -0.00241 0.00642 -0.00403 -0.00139 0.00811 -0.00160 0.00017 0.00180 -0.02554 -0.03211 -0.01839 -0.02497 0.08481 0.09577 0.09248 0.10344 0.03836 0.03549 0.03068 0.02782 -0.02044 -0.02227 -0.02206 -0.02390 -0.00578 -0.00538 -0.00016 0.00024 -0.09818 -0.10097 -0.11070 -0.11349 -0.00276 -0.00183 -0.00155 -0.00810 -0.00716 -0.00689 1.94100 1.93890 1.92999 2.89407 2.90594 1.86932 3.28097 1.83506 1.85379 3.25182 2.89738 1.82233 2.72430 3.46734 1.82543 1.82467 1.83857 1.82516 1.87443 1.83755 1.82464 2.69864 2.69651 2.68197 1.90100 1.87431 1.86700 1.79542 1.75059 1.92126 2.03292 2.10245 1.97739 1.87926 1.90935 1.84220 1.93548 1.87966 1.83320 1.92924 1.79834 1.84695 1.67720 1.92034 1.82893 1.96128 1.94821 1.89148 1.87505 1.88833 1.89781 3.17283 3.07521 3.11435 3.14778 2.96355 2.98776 3.18206 3.13049 3.16846 3.21293 3.26832 3.13596 2.03301 -0.49428 -2.22974 1.52615 -2.25977 -0.26386 -0.23672 1.75919 -2.83581 1.49000 1.44614 -0.51123 -0.39209 -2.41075 1.47342 -0.54523 -0.00425 -1.86591 -1.80322 2.61830 -1.69757 0.29119 2.54652 -1.74791 1.61717 -2.55810 -0.46859 -0.90877 1.19914 -2.99453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000060 0.242933 0.056299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.091397e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.4491901489 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) -0.0246420240 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027686 0.000000 1.025912 1.669110 0.000000 2.987420 2.051681 3.643191 0.000000 3.915020 4.164210 3.283288 5.200846 0.000000 3.524698 3.622466 3.114105 4.394531 0.971062 0.000000 2.553457 3.016927 2.986567 3.881156 3.715919 3.153418 0.000000 1.021418 1.648894 1.644931 3.132008 3.668928 3.182498 1.533521 0.000000 4.253187 4.659363 3.693012 5.747380 0.981029 1.526368 3.542856 3.821439 0.000000 3.123258 3.659443 3.660898 4.468397 4.583936 4.077820 0.964350 2.144182 4.294182 0.000000 2.556814 1.529825 3.067802 0.989381 4.952831 4.272173 4.078887 3.005106 5.588052 4.730802 0.000000 3.028221 2.060791 3.262993 1.556600 4.596365 3.940256 4.463304 3.464537 5.345790 5.234190 0.966130 0.000000 4.185724 3.467041 4.945265 1.733337 5.996120 5.070207 4.073803 3.941492 6.370480 4.464139 2.722284 3.135570 0.000000 4.570757 3.901145 5.439083 2.271020 6.810511 5.904606 4.498220 4.351176 7.140992 4.714204 3.200435 3.785635 0.965527 0.000000 4.014716 3.491013 4.762262 2.225750 5.556610 4.622177 3.351532 3.543861 5.802388 3.697750 3.143245 3.544513 0.973035 1.539266 0.000000 2.562496 3.046897 1.538082 4.847152 2.704931 2.986900 3.999937 2.992832 3.199581 4.729801 4.192134 4.078397 6.188313 6.792701 5.987823 0.000000 3.049683 3.733350 2.085118 5.648694 3.178173 3.613718 4.305577 3.406067 3.441069 4.905616 5.010162 4.985536 6.938930 7.489146 6.676238 0.965833 0.000000 2.918409 3.337100 2.003304 4.906347 1.721154 2.125378 3.734995 3.058976 2.255200 4.544447 4.389787 4.168347 6.077002 6.771021 5.780521 0.991870 1.562018 0.000000 5.167631 5.733577 4.817037 6.772444 2.800211 3.039902 3.620212 4.466566 1.834040 4.029272 6.783590 6.717511 7.057007 7.721639 6.298715 4.588740 4.575975 3.793215 0.000000 4.908622 5.395636 4.739936 6.221430 2.993712 2.913122 3.007762 4.088179 2.165898 3.389262 6.358344 6.349916 6.318347 6.959838 5.507145 4.803525 4.919080 4.032941 0.972450 0.000000 6.067157 6.573419 5.692129 7.486240 3.278027 3.563680 4.471705 5.369670 2.345769 4.869574 7.531602 7.391566 7.685054 8.386751 6.913088 5.358146 5.359659 4.497955 0.965549 1.535496 0.000000 3.496281 3.608463 3.866384 3.805715 3.644809 2.866161 1.441685 2.581675 3.509536 2.026653 4.228452 4.426752 3.596949 4.190958 2.746960 4.716652 5.189134 4.223615 3.601622 2.778649 4.240986 0.000000 4.200053 4.092649 4.811154 3.648258 4.969945 4.107634 2.383976 3.359041 4.909279 2.583110 4.350797 4.677365 2.813550 3.245866 1.843348 5.878194 6.404559 5.485937 4.931222 4.036439 5.493912 1.428157 0.000000 4.682603 4.924122 4.876274 5.192621 3.813348 3.226898 2.373264 3.736471 3.366135 2.687804 5.599603 5.699439 4.857782 5.445679 3.956915 5.434403 5.776327 4.772712 2.846831 1.885096 3.273984 1.427268 2.301367 0.000000 3.352897 3.209027 3.514006 3.270066 2.848132 1.903240 2.320394 2.735644 3.062193 3.179929 3.568374 3.478872 3.417063 4.237891 2.822973 4.151329 4.821202 3.571319 3.817969 3.191384 4.377709 1.419064 2.307066 2.312973 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:.7364,1.8351,1.2074;1.5021,1.8429,.522;-.0466,2.3822,.833;2.9799,.8602,-.5075;-2.1509,1.0855,-1.3282;-1.3211,.5825,-1.3658;-.1334,-.5629,1.3215;.4131,.8695,1.2872;-2.7464,.4874,-.8281;-.0642,-1.0285,2.1632;2.673,1.7997,-.4616;2.3516,2.0098,-1.3481;3.4862,-.7973,-.533;4.1817,-.9631,.1158;2.7307,-1.3351,-.2385;-1.2493,3.1155,.2154;-1.8966,3.3419,.8955;-1.6726,2.4088,-.3369;-3.5393,-.8601,.1307;-2.7615,-1.4433,.1532;-4.18,-1.3245,-.4225;.017,-1.4278,.1779;1.1963,-2.2296,.2551;-1.0933,-2.3138,.0387;.1039,-.6206,-.986; 0.7288904 0.5795669 0.3823142 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= 1.88D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073066059368 -860.073066059 1 8.572821076868e+02 -3.634799567569e+03 1.120008798936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.50D+01 8.86D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D+00 1.26D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.10D-02 1.69D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.50D-05 8.49D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-07 4.39D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D-10 1.88D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.59D-13 4.26D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.491 -0.695 95.104 -0.841 -1.299 87.970 89.800 -0.704 89.065 -0.405 -1.661 83.704 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4074.900S Tue Apr 25 14:11:58 2023 -24.64804 -24.64779 -24.64610 -19.17259 -19.13595 -19.13440 -19.13350 -19.13116 -19.12671 -19.12161 -6.85912 -1.20159 -1.15895 -1.15676 -1.07758 -1.02911 -1.02560 -1.01948 -1.01503 -1.01191 -1.00396 -0.58156 -0.57411 -0.57302 -0.54829 -0.54270 -0.54167 -0.53876 -0.53154 -0.51960 -0.50493 -0.49781 -0.44750 -0.43185 -0.42901 -0.41859 -0.41731 -0.41383 -0.40465 -0.40159 -0.39467 -0.38704 -0.38188 -0.37296 -0.36516 -0.34007 -0.33517 -0.33107 -0.32884 -0.32698 -0.32108 -0.00586 0.01719 0.02464 0.03122 0.06128 0.06799 0.07752 0.09677 0.10462 0.11202 0.11990 0.12971 0.13181 0.14308 0.14530 0.15179 0.15366 0.15835 0.16152 0.17503 0.17920 0.18021 0.19371 0.19543 0.20302 0.21114 0.21487 0.22094 0.22569 0.22956 0.23399 0.24684 0.25107 0.25382 0.26440 0.27175 0.27465 0.27793 0.28377 0.28533 0.29628 0.30199 0.30687 0.31535 0.32026 0.32218 0.32576 0.33430 0.35003 0.36267 0.37676 0.37855 0.38285 0.39023 0.40219 0.43717 0.45176 0.46167 0.48281 0.48611 0.49652 0.51269 0.51524 0.52215 0.53056 0.53789 0.55568 0.57470 0.57604 0.58014 0.58877 0.60254 0.60654 0.61756 0.64445 0.65556 0.66699 0.68784 0.70823 0.76819 0.91505 0.94129 0.95233 0.95589 0.96707 0.97316 0.98267 0.99123 1.00492 1.01000 1.01317 1.02725 1.03127 1.05438 1.07026 1.08196 1.08499 1.09819 1.10420 1.11656 1.12236 1.14084 1.18572 1.21056 1.22837 1.23583 1.25142 1.26753 1.27472 1.28646 1.30430 1.31678 1.33194 1.33666 1.35746 1.36463 1.37288 1.38125 1.38580 1.38976 1.40355 1.40616 1.42222 1.43020 1.43385 1.45060 1.45523 1.46674 1.49169 1.49878 1.51927 1.52676 1.55007 1.56337 1.57999 1.60456 1.61308 1.63836 1.64270 1.66430 1.68460 1.69382 1.71187 1.73705 1.76788 1.77795 1.81962 1.87626 1.89159 1.92755 1.99981 2.01075 2.01758 2.03479 2.04582 2.07316 2.11082 2.13582 2.20148 2.22066 2.25477 2.27281 2.27786 2.29334 2.34345 2.36773 2.37898 2.38065 2.43053 2.47228 2.57815 2.58771 2.60938 2.61166 2.63982 2.68223 2.70302 2.71220 2.74242 2.74628 2.76476 2.79024 2.84635 2.87743 3.08087 3.09480 3.09945 3.10687 3.11238 3.13291 3.14011 3.14373 3.15115 3.16303 3.16614 3.19360 3.22688 3.28271 3.29076 3.30002 3.30465 3.31996 3.32302 3.36103 3.51348 3.53233 3.66367 3.68303 3.70777 3.71870 3.72904 3.78065 3.80045 3.81448 3.82420 3.83858 3.84989 3.86030 3.87061 3.88122 3.89017 3.90435 3.90712 3.90945 3.92846 3.94239 3.94952 3.96086 4.09153 4.21261 4.23860 4.35884 4.64272 4.66181 4.96052 4.98736 4.99573 4.99912 5.02298 5.06372 5.14539 5.28563 5.36717 5.37813 5.39068 5.40836 5.45394 5.55817 5.63231 5.63717 5.64715 5.65438 5.68745 5.75338 5.76647 6.32092 6.33306 6.40571 6.41650 6.43335 6.44929 6.51535 6.63582 6.67239 14.54254 49.86005 49.87392 49.88248 49.89984 49.92108 49.93392 49.94862 66.82541 66.85322 66.86116 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 -0.731699 0.530829 0.520263 0.442078 -0.696723 0.297605 -0.813390 0.523595 0.390543 0.339315 -0.721096 0.311141 -0.691038 0.326248 0.340648 -0.751079 0.329780 0.439040 -0.681122 0.334893 0.323198 0.975800 -0.419935 -0.457068 -0.461827 -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 0.842988 -0.008575 -0.474075 0.032123 -0.024142 0.017741 -0.023031 0.975800 -0.419935 -0.457068 -0.461827 -0.00000 2.19853638e-01 9.51985001e-01 1.50531180e+00 9.54913116e+01 -6.95361561e-01 9.51040945e+01 -8.40589583e-01 -1.29931009e+00 8.79696951e+01 -16.7858 -11.1592 -0.0011 -0.0006 -0.0004 11.3970 16.5846 29.7176 39.3946 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 3.2753 28.9469 38.6901 44.3956 57.9568 70.0988 79.7934 83.0937 109.0059 127.5933 150.3576 166.7292 183.2849 218.5461 221.6694 229.4299 242.8487 249.7289 252.0559 301.1846 307.7368 309.7358 331.5700 364.7221 369.3421 375.0623 385.5576 435.0193 461.6932 488.8654 501.8546 504.4142 512.5773 543.9595 550.1872 603.8193 699.8130 741.5558 746.1855 801.5224 877.8892 900.4448 927.7895 948.9014 1006.0569 1029.3821 1136.1944 1350.0770 1606.5711 1612.0046 1623.5540 1633.5749 1662.5751 1703.6118 1740.9653 2538.7018 2603.9270 2799.9458 3257.7026 3309.5649 3484.4096 3661.4980 3671.4288 3715.6104 3814.6890 3820.3905 3828.7398 3831.3316 3832.1522 4.9221 6.2636 6.9004 6.3208 9.2465 5.0880 9.4789 6.2216 5.9219 5.9480 7.4942 8.0733 5.6764 1.5629 4.3195 1.2034 4.0060 1.1272 4.0202 4.3303 2.4949 1.4241 1.0835 3.6494 1.2423 4.2909 1.2454 1.1016 1.0777 4.1672 5.6389 1.2370 8.2018 1.1011 1.1133 1.0578 1.0420 2.8987 1.3971 1.0923 1.4576 1.1694 4.8399 1.7425 1.2382 5.0103 1.5204 1.0937 1.0797 1.0781 1.0708 1.0694 1.0744 1.0419 1.0366 1.1212 1.1157 1.0318 1.0671 1.0665 1.0637 1.0572 1.0564 1.0663 1.0664 1.0663 1.0663 1.0719 1.0716 0.0000 0.0031 0.0061 0.0073 0.0183 0.0147 0.0356 0.0253 0.0415 0.0571 0.0998 0.1322 0.1124 0.0440 0.1251 0.0373 0.1392 0.0414 0.1505 0.2314 0.1392 0.0805 0.0702 0.2860 0.0998 0.3556 0.1091 0.1228 0.1353 0.5868 0.8368 0.1854 1.2696 0.1920 0.1986 0.2272 0.3007 0.9392 0.4583 0.4134 0.6619 0.5586 2.4546 0.9244 0.7384 3.1280 1.1564 1.1745 1.6420 1.6506 1.6630 1.6814 1.7497 1.7816 1.8511 4.2574 4.4570 4.7661 6.6724 6.8825 7.6092 8.3504 8.3894 8.6736 9.1426 9.1696 9.2098 9.2702 9.2716 5.9643 2.1957 6.1972 12.0273 8.9009 2.0159 1.8497 0.4115 14.5539 1.4966 13.4693 14.5416 26.6677 259.3738 46.4242 116.6782 146.2585 227.0813 77.2623 68.4892 163.1907 118.3690 183.6783 89.6397 89.0618 9.5535 179.4856 51.9889 107.4671 5.4191 24.4607 220.9003 43.9657 45.1684 179.2832 253.7704 184.3311 86.3760 104.5733 246.3841 16.7761 270.8397 408.7704 585.3682 447.9138 587.3683 184.1018 526.4453 162.3844 144.5184 78.1890 140.6785 159.4054 28.0610 43.6464 4032.1291 2898.5138 1195.9474 1494.5497 1254.1904 731.9654 578.3641 281.7838 456.1285 151.6489 138.7989 141.5458 229.2457 126.7237 -0.04 0.01 0.04 0.04 0.03 0.13 -0.01 -0.01 -0.04 0.06 0.05 0.07 -0.03 -0.07 -0.06 -0.04 -0.08 -0.06 -0.02 0.01 0.03 -0.02 0.00 0.03 -0.03 -0.05 -0.03 -0.02 0.01 0.03 0.18 0.08 0.29 0.36 0.38 0.30 -0.10 0.00 -0.29 0.01 -0.13 -0.43 -0.08 0.01 -0.22 0.03 -0.03 -0.15 0.02 0.04 -0.19 0.02 -0.05 -0.12 -0.01 -0.01 0.04 -0.01 -0.01 0.04 -0.03 -0.03 0.07 -0.01 0.00 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.03 -0.01 -0.00 0.03 -0.03 0.00 -0.04 0.02 0.02 0.01 -0.03 -0.03 -0.09 0.10 0.01 0.17 -0.16 -0.08 -0.03 -0.16 -0.09 -0.08 0.11 -0.04 -0.04 0.02 -0.01 -0.04 -0.11 -0.04 0.07 0.21 -0.08 -0.07 0.10 0.01 0.11 0.18 -0.02 0.08 0.09 0.01 0.27 -0.00 -0.01 0.36 0.05 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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:.353,2.0315,1.0359;.9392,1.4751,1.6707;.9276,2.3434,.2452;1.2019,-.1697,2.8686;1.5533,.3576,-2.2935;1.3232,-.1884,-1.5242;-1.3579,.4347,.0145;-.3594,1.4053,.6569;.7388,.321,-2.839;-2.2914,.6005,.1908;1.751,.6233,2.6482;2.5325,.2786,2.1967;.1881,-1.5278,3.2323;-.3543,-1.363,4.0139;-.4447,-1.6209,2.4991;1.773,2.7147,-.9849;1.3522,3.425,-1.4862;1.699,1.9033,-1.5505;-.9248,.0393,-3.5579;-1.2568,-.5209,-2.8356;-.8588,-.5521,-4.3183;-1.0401,-.9667,-.1015;-1.5225,-1.7264,1.0075;-1.5988,-1.5366,-1.2848;.3714,-1.1034,-.1533; 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/ CONF124 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 51 797.4491901489 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) -0.0246420240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027686 0.000000 1.025912 1.669110 0.000000 2.987420 2.051681 3.643191 0.000000 3.915020 4.164210 3.283288 5.200846 0.000000 3.524698 3.622466 3.114105 4.394531 0.971062 0.000000 2.553457 3.016927 2.986567 3.881156 3.715919 3.153418 0.000000 1.021418 1.648894 1.644931 3.132008 3.668928 3.182498 1.533521 0.000000 4.253187 4.659363 3.693012 5.747380 0.981029 1.526368 3.542856 3.821439 0.000000 3.123258 3.659443 3.660898 4.468397 4.583936 4.077820 0.964350 2.144182 4.294182 0.000000 2.556814 1.529825 3.067802 0.989381 4.952831 4.272173 4.078887 3.005106 5.588052 4.730802 0.000000 3.028221 2.060791 3.262993 1.556600 4.596365 3.940256 4.463304 3.464537 5.345790 5.234190 0.966130 0.000000 4.185724 3.467041 4.945265 1.733337 5.996120 5.070207 4.073803 3.941492 6.370480 4.464139 2.722284 3.135570 0.000000 4.570757 3.901145 5.439083 2.271020 6.810511 5.904606 4.498220 4.351176 7.140992 4.714204 3.200435 3.785635 0.965527 0.000000 4.014716 3.491013 4.762262 2.225750 5.556610 4.622177 3.351532 3.543861 5.802388 3.697750 3.143245 3.544513 0.973035 1.539266 0.000000 2.562496 3.046897 1.538082 4.847152 2.704931 2.986900 3.999937 2.992832 3.199581 4.729801 4.192134 4.078397 6.188313 6.792701 5.987823 0.000000 3.049683 3.733350 2.085118 5.648694 3.178173 3.613718 4.305577 3.406067 3.441069 4.905616 5.010162 4.985536 6.938930 7.489146 6.676238 0.965833 0.000000 2.918409 3.337100 2.003304 4.906347 1.721154 2.125378 3.734995 3.058976 2.255200 4.544447 4.389787 4.168347 6.077002 6.771021 5.780521 0.991870 1.562018 0.000000 5.167631 5.733577 4.817037 6.772444 2.800211 3.039902 3.620212 4.466566 1.834040 4.029272 6.783590 6.717511 7.057007 7.721639 6.298715 4.588740 4.575975 3.793215 0.000000 4.908622 5.395636 4.739936 6.221430 2.993712 2.913122 3.007762 4.088179 2.165898 3.389262 6.358344 6.349916 6.318347 6.959838 5.507145 4.803525 4.919080 4.032941 0.972450 0.000000 6.067157 6.573419 5.692129 7.486240 3.278027 3.563680 4.471705 5.369670 2.345769 4.869574 7.531602 7.391566 7.685054 8.386751 6.913088 5.358146 5.359659 4.497955 0.965549 1.535496 0.000000 3.496281 3.608463 3.866384 3.805715 3.644809 2.866161 1.441685 2.581675 3.509536 2.026653 4.228452 4.426752 3.596949 4.190958 2.746960 4.716652 5.189134 4.223615 3.601622 2.778649 4.240986 0.000000 4.200053 4.092649 4.811154 3.648258 4.969945 4.107634 2.383976 3.359041 4.909279 2.583110 4.350797 4.677365 2.813550 3.245866 1.843348 5.878194 6.404559 5.485937 4.931222 4.036439 5.493912 1.428157 0.000000 4.682603 4.924122 4.876274 5.192621 3.813348 3.226898 2.373264 3.736471 3.366135 2.687804 5.599603 5.699439 4.857782 5.445679 3.956915 5.434403 5.776327 4.772712 2.846831 1.885096 3.273984 1.427268 2.301367 0.000000 3.352897 3.209027 3.514006 3.270066 2.848132 1.903240 2.320394 2.735644 3.062193 3.179929 3.568374 3.478872 3.417063 4.237891 2.822973 4.151329 4.821202 3.571319 3.817969 3.191384 4.377709 1.419064 2.307066 2.312973 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:.7364,1.8351,1.2074;1.5021,1.8429,.522;-.0466,2.3822,.833;2.9799,.8602,-.5075;-2.1509,1.0855,-1.3282;-1.3211,.5825,-1.3658;-.1334,-.5629,1.3215;.4131,.8695,1.2872;-2.7464,.4874,-.8281;-.0642,-1.0285,2.1632;2.673,1.7997,-.4616;2.3516,2.0098,-1.3481;3.4862,-.7973,-.533;4.1817,-.9631,.1158;2.7307,-1.3351,-.2385;-1.2493,3.1155,.2154;-1.8966,3.3419,.8955;-1.6726,2.4088,-.3369;-3.5393,-.8601,.1307;-2.7615,-1.4433,.1532;-4.18,-1.3245,-.4225;.017,-1.4278,.1779;1.1963,-2.2296,.2551;-1.0933,-2.3138,.0387;.1039,-.6206,-.986; 0.7288904 0.5795669 0.3823142 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= 1.88D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073066059366 -860.073066059 1 8.572821072346e+02 -3.634799570074e+03 1.120008801894e+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. PT66.700S Tue Apr 25 14:12:07 2023 -24.64804 -24.64779 -24.64610 -19.17259 -19.13595 -19.13440 -19.13350 -19.13116 -19.12671 -19.12161 -6.85912 -1.20159 -1.15895 -1.15676 -1.07758 -1.02911 -1.02560 -1.01948 -1.01503 -1.01191 -1.00396 -0.58156 -0.57411 -0.57302 -0.54829 -0.54270 -0.54167 -0.53876 -0.53154 -0.51960 -0.50493 -0.49781 -0.44750 -0.43185 -0.42901 -0.41859 -0.41731 -0.41383 -0.40465 -0.40159 -0.39467 -0.38704 -0.38188 -0.37296 -0.36516 -0.34007 -0.33517 -0.33107 -0.32884 -0.32698 -0.32108 -0.00586 0.01719 0.02464 0.03122 0.06128 0.06799 0.07752 0.09677 0.10462 0.11202 0.11990 0.12971 0.13181 0.14308 0.14530 0.15179 0.15366 0.15835 0.16152 0.17503 0.17920 0.18021 0.19371 0.19543 0.20302 0.21114 0.21487 0.22094 0.22569 0.22956 0.23399 0.24684 0.25107 0.25382 0.26440 0.27175 0.27465 0.27793 0.28377 0.28533 0.29628 0.30199 0.30687 0.31535 0.32026 0.32218 0.32576 0.33430 0.35003 0.36267 0.37676 0.37855 0.38285 0.39023 0.40219 0.43717 0.45176 0.46167 0.48281 0.48611 0.49652 0.51269 0.51524 0.52215 0.53056 0.53789 0.55568 0.57470 0.57604 0.58014 0.58877 0.60254 0.60654 0.61756 0.64445 0.65556 0.66699 0.68784 0.70823 0.76819 0.91505 0.94129 0.95233 0.95589 0.96707 0.97316 0.98267 0.99123 1.00492 1.01000 1.01317 1.02725 1.03127 1.05438 1.07026 1.08196 1.08499 1.09819 1.10420 1.11656 1.12236 1.14084 1.18572 1.21056 1.22837 1.23583 1.25142 1.26753 1.27472 1.28646 1.30430 1.31678 1.33194 1.33666 1.35746 1.36463 1.37288 1.38125 1.38580 1.38976 1.40355 1.40616 1.42222 1.43020 1.43385 1.45060 1.45523 1.46674 1.49169 1.49878 1.51927 1.52676 1.55007 1.56337 1.57999 1.60456 1.61308 1.63836 1.64270 1.66430 1.68460 1.69382 1.71187 1.73705 1.76788 1.77795 1.81962 1.87626 1.89159 1.92755 1.99981 2.01075 2.01758 2.03479 2.04582 2.07316 2.11082 2.13582 2.20148 2.22066 2.25477 2.27281 2.27786 2.29334 2.34345 2.36773 2.37898 2.38065 2.43053 2.47228 2.57815 2.58771 2.60938 2.61166 2.63982 2.68223 2.70302 2.71220 2.74242 2.74628 2.76476 2.79024 2.84635 2.87743 3.08087 3.09480 3.09945 3.10687 3.11238 3.13291 3.14011 3.14373 3.15115 3.16303 3.16614 3.19360 3.22688 3.28271 3.29076 3.30002 3.30465 3.31996 3.32302 3.36103 3.51348 3.53233 3.66367 3.68303 3.70777 3.71870 3.72904 3.78065 3.80045 3.81448 3.82420 3.83858 3.84989 3.86030 3.87061 3.88122 3.89017 3.90435 3.90712 3.90945 3.92846 3.94239 3.94952 3.96086 4.09153 4.21261 4.23860 4.35884 4.64272 4.66181 4.96052 4.98736 4.99573 4.99912 5.02298 5.06372 5.14539 5.28563 5.36717 5.37813 5.39068 5.40836 5.45394 5.55817 5.63231 5.63717 5.64715 5.65438 5.68745 5.75338 5.76647 6.32092 6.33306 6.40571 6.41650 6.43335 6.44929 6.51536 6.63582 6.67239 14.54254 49.86005 49.87392 49.88248 49.89984 49.92108 49.93392 49.94862 66.82541 66.85322 66.86116 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 -0.731698 0.530829 0.520263 0.442078 -0.696722 0.297605 -0.813391 0.523594 0.390543 0.339315 -0.721096 0.311141 -0.691038 0.326248 0.340648 -0.751079 0.329780 0.439040 -0.681122 0.334893 0.323198 0.975801 -0.419935 -0.457068 -0.461827 -0.00000 0.5588 2.4197 3.8261 4.5614 -58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467 8.2137 -9.2730 1.0593 -0.1136 2.4533 0.2467 -2.6764 9.7105 18.4238 -23.8231 -33.7312 7.5610 8.1023 -3.8092 14.3121 -37.0503 -1400.6197 -1371.3200 -298.7972 -14.3873 165.1839 -34.1086 50.2202 -28.9162 -21.7374 -449.9531 -372.2936 -237.3872 27.6573 -48.6860 19.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0730661 RMSD=1.846e-09 Dipole=-0.5052166,1.6322801,0.5486275 Quadrupole=-2.8162647,-3.662022,6.4782867,-3.5427398,-1.3398247,-0.2963452 PG=C01 [X(B1F3H14O7)] 0 0.3530390699 2.0315243021 1.0358697023 0 0.9392118089 1.4751342616 1.6706691258 0 0.9275832746 2.3433978092 0.2452183578 0 1.2018981927 -0.1696639669 2.8685959369 0 1.5533301255 0.357619944 -2.2935033865 0 1.3231656784 -0.1884493285 -1.5242215612 0 -1.3578700837 0.4347154354 0.0145311016 0 -0.3593634756 1.4052819969 0.6569271051 0 0.7387970639 0.3210163456 -2.8390431515 0 -2.2913606758 0.6005218661 0.1908114639 0 1.7510381972 0.6232835953 2.6482446257 0 2.5325090702 0.2786398502 2.1966568005 0 0.1881484128 -1.5277696576 3.2323485279 0 -0.354296581 -1.3629938412 4.0139137565 0 -0.444684493 -1.6209423909 2.499109525 0 1.7730017446 2.714705709 -0.9848611444 0 1.352186849 3.4249514691 -1.4861593968 0 1.6989777416 1.9032741717 -1.5504624186 0 -0.9248182773 0.0392718114 -3.5578670333 0 -1.2567683382 -0.5208980407 -2.8355943979 0 -0.8587619055 -0.5520729993 -4.3182834991 0 -1.0401120828 -0.966719617 -0.1015146455 0 -1.5225417987 -1.7263790981 1.0074534483 0 -1.5988306803 -1.5365906165 -1.2848048567 0 0.3714091295 -1.1033535684 -0.1532982959 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:.353,2.0315,1.0359;.9392,1.4751,1.6707;.9276,2.3434,.2452;1.2019,-.1697,2.8686;1.5533,.3576,-2.2935;1.3232,-.1884,-1.5242;-1.3579,.4347,.0145;-.3594,1.4053,.6569;.7388,.321,-2.839;-2.2914,.6005,.1908;1.751,.6233,2.6482;2.5325,.2786,2.1967;.1881,-1.5278,3.2323;-.3543,-1.363,4.0139;-.4447,-1.6209,2.4991;1.773,2.7147,-.9849;1.3522,3.425,-1.4862;1.699,1.9033,-1.5505;-.9248,.0393,-3.5579;-1.2568,-.5209,-2.8356;-.8588,-.5521,-4.3183;-1.0401,-.9667,-.1015;-1.5225,-1.7264,1.0075;-1.5988,-1.5366,-1.2848;.3714,-1.1034,-.1533; 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/ CONF124 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 51 797.4491901489 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) -0.0246420240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027686 0.000000 1.025912 1.669110 0.000000 2.987420 2.051681 3.643191 0.000000 3.915020 4.164210 3.283288 5.200846 0.000000 3.524698 3.622466 3.114105 4.394531 0.971062 0.000000 2.553457 3.016927 2.986567 3.881156 3.715919 3.153418 0.000000 1.021418 1.648894 1.644931 3.132008 3.668928 3.182498 1.533521 0.000000 4.253187 4.659363 3.693012 5.747380 0.981029 1.526368 3.542856 3.821439 0.000000 3.123258 3.659443 3.660898 4.468397 4.583936 4.077820 0.964350 2.144182 4.294182 0.000000 2.556814 1.529825 3.067802 0.989381 4.952831 4.272173 4.078887 3.005106 5.588052 4.730802 0.000000 3.028221 2.060791 3.262993 1.556600 4.596365 3.940256 4.463304 3.464537 5.345790 5.234190 0.966130 0.000000 4.185724 3.467041 4.945265 1.733337 5.996120 5.070207 4.073803 3.941492 6.370480 4.464139 2.722284 3.135570 0.000000 4.570757 3.901145 5.439083 2.271020 6.810511 5.904606 4.498220 4.351176 7.140992 4.714204 3.200435 3.785635 0.965527 0.000000 4.014716 3.491013 4.762262 2.225750 5.556610 4.622177 3.351532 3.543861 5.802388 3.697750 3.143245 3.544513 0.973035 1.539266 0.000000 2.562496 3.046897 1.538082 4.847152 2.704931 2.986900 3.999937 2.992832 3.199581 4.729801 4.192134 4.078397 6.188313 6.792701 5.987823 0.000000 3.049683 3.733350 2.085118 5.648694 3.178173 3.613718 4.305577 3.406067 3.441069 4.905616 5.010162 4.985536 6.938930 7.489146 6.676238 0.965833 0.000000 2.918409 3.337100 2.003304 4.906347 1.721154 2.125378 3.734995 3.058976 2.255200 4.544447 4.389787 4.168347 6.077002 6.771021 5.780521 0.991870 1.562018 0.000000 5.167631 5.733577 4.817037 6.772444 2.800211 3.039902 3.620212 4.466566 1.834040 4.029272 6.783590 6.717511 7.057007 7.721639 6.298715 4.588740 4.575975 3.793215 0.000000 4.908622 5.395636 4.739936 6.221430 2.993712 2.913122 3.007762 4.088179 2.165898 3.389262 6.358344 6.349916 6.318347 6.959838 5.507145 4.803525 4.919080 4.032941 0.972450 0.000000 6.067157 6.573419 5.692129 7.486240 3.278027 3.563680 4.471705 5.369670 2.345769 4.869574 7.531602 7.391566 7.685054 8.386751 6.913088 5.358146 5.359659 4.497955 0.965549 1.535496 0.000000 3.496281 3.608463 3.866384 3.805715 3.644809 2.866161 1.441685 2.581675 3.509536 2.026653 4.228452 4.426752 3.596949 4.190958 2.746960 4.716652 5.189134 4.223615 3.601622 2.778649 4.240986 0.000000 4.200053 4.092649 4.811154 3.648258 4.969945 4.107634 2.383976 3.359041 4.909279 2.583110 4.350797 4.677365 2.813550 3.245866 1.843348 5.878194 6.404559 5.485937 4.931222 4.036439 5.493912 1.428157 0.000000 4.682603 4.924122 4.876274 5.192621 3.813348 3.226898 2.373264 3.736471 3.366135 2.687804 5.599603 5.699439 4.857782 5.445679 3.956915 5.434403 5.776327 4.772712 2.846831 1.885096 3.273984 1.427268 2.301367 0.000000 3.352897 3.209027 3.514006 3.270066 2.848132 1.903240 2.320394 2.735644 3.062193 3.179929 3.568374 3.478872 3.417063 4.237891 2.822973 4.151329 4.821202 3.571319 3.817969 3.191384 4.377709 1.419064 2.307066 2.312973 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:.7364,1.8351,1.2074;1.5021,1.8429,.522;-.0466,2.3822,.833;2.9799,.8602,-.5075;-2.1509,1.0855,-1.3282;-1.3211,.5825,-1.3658;-.1334,-.5629,1.3215;.4131,.8695,1.2872;-2.7464,.4874,-.8281;-.0642,-1.0285,2.1632;2.673,1.7997,-.4616;2.3516,2.0098,-1.3481;3.4862,-.7973,-.533;4.1817,-.9631,.1158;2.7307,-1.3351,-.2385;-1.2493,3.1155,.2154;-1.8966,3.3419,.8955;-1.6726,2.4088,-.3369;-3.5393,-.8601,.1307;-2.7615,-1.4433,.1532;-4.18,-1.3245,-.4225;.017,-1.4278,.1779;1.1963,-2.2296,.2551;-1.0933,-2.3138,.0387;.1039,-.6206,-.986; 0.7288904 0.5795669 0.3823142 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= 1.88D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073066059366 -860.073066059 1 8.572821072346e+02 -3.634799570074e+03 1.120008801894e+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 7.7739 159.49 0.0518 0.000 49 52 0.11466 51 52 0.66106 51 53 -0.14889 51 54 0.11308 -859.787379436 2 Singlet-A 7.8514 157.91 0.0091 0.000 49 52 0.45539 50 52 0.50179 50 53 -0.11001 3 Singlet-A 7.9241 156.46 0.0631 0.000 49 52 0.49126 49 53 -0.10973 50 52 -0.41154 50 53 0.21338 51 52 -0.10845 4 Singlet-A 7.9990 155.00 0.0547 0.000 48 52 0.63148 48 53 0.28843 5 Singlet-A 8.1658 151.83 0.0661 0.000 46 52 0.11328 46 53 0.12333 47 52 0.64425 47 53 0.10319 47 54 0.14337 6 Singlet-A 8.3097 149.20 0.0558 0.000 46 52 0.64358 46 54 0.14945 47 52 -0.12257 47 53 0.13872 7 Singlet-A 8.5520 144.98 0.0100 0.000 50 52 -0.12566 50 53 -0.14682 51 52 0.17375 51 53 0.63639 8 Singlet-A 8.6465 143.39 0.0161 0.000 49 52 -0.11666 50 52 0.22637 50 53 0.58633 51 53 0.20572 9 Singlet-A 8.7210 142.17 0.0061 0.000 49 53 0.38322 50 53 0.12042 51 54 0.52915 10 Singlet-A 8.7348 141.94 0.0315 0.000 48 52 0.10603 48 53 -0.20046 49 53 0.51470 50 53 0.10153 51 54 -0.35932 11 Singlet-A 8.7430 141.81 0.0117 0.000 48 52 -0.27878 48 53 0.57224 49 53 0.21447 51 54 -0.10993 12 Singlet-A 8.7983 140.92 0.0080 0.000 49 54 0.51047 49 55 -0.24831 50 54 0.28584 50 55 -0.14090 51 54 -0.16810 51 55 -0.10220 13 Singlet-A 8.9025 139.27 0.0338 0.000 45 52 0.65871 49 54 -0.10194 51 55 -0.11089 14 Singlet-A 8.9290 138.86 0.0018 0.000 49 55 0.28424 50 54 0.34478 50 55 0.20034 51 55 0.44212 15 Singlet-A 8.9490 138.54 0.0156 0.000 45 52 0.12540 46 52 -0.16950 46 53 0.17442 47 52 -0.15770 47 53 0.52956 47 54 0.14890 48 54 0.20692 50 54 -0.12686 16 Singlet-A 8.9611 138.36 0.0053 0.000 47 53 0.12169 49 54 -0.35204 50 54 0.47411 51 55 -0.32009 17 Singlet-A 8.9832 138.02 0.0058 0.000 49 54 0.23125 49 55 0.43907 50 55 0.25149 51 55 -0.35180 18 Singlet-A 9.0242 137.39 0.0062 0.000 46 53 0.10145 47 53 -0.27806 47 54 0.15624 48 54 0.54633 49 54 -0.10631 50 55 -0.11078 51 55 0.13730 19 Singlet-A 9.0585 136.87 0.0229 0.000 46 53 0.29278 46 56 -0.10330 47 52 -0.13331 47 54 0.41933 48 54 -0.33315 50 54 0.12194 50 55 -0.14917 51 55 0.11776 20 Singlet-A 9.1162 136.00 0.0024 0.000 44 52 -0.14712 47 54 0.20108 49 55 -0.33450 50 53 -0.10235 50 55 0.53383 PT3344.200S Tue Apr 25 14:19:08 2023 -24.64804 -24.64779 -24.64610 -19.17259 -19.13595 -19.13440 -19.13350 -19.13116 -19.12671 -19.12161 -6.85912 -1.20159 -1.15895 -1.15676 -1.07758 -1.02911 -1.02560 -1.01948 -1.01503 -1.01191 -1.00396 -0.58156 -0.57411 -0.57302 -0.54829 -0.54270 -0.54167 -0.53876 -0.53154 -0.51960 -0.50493 -0.49781 -0.44750 -0.43185 -0.42901 -0.41859 -0.41731 -0.41383 -0.40465 -0.40159 -0.39467 -0.38704 -0.38188 -0.37296 -0.36516 -0.34007 -0.33517 -0.33107 -0.32884 -0.32698 -0.32108 -0.00586 0.01719 0.02464 0.03122 0.06128 0.06799 0.07752 0.09677 0.10462 0.11202 0.11990 0.12971 0.13181 0.14308 0.14530 0.15179 0.15366 0.15835 0.16152 0.17503 0.17920 0.18021 0.19371 0.19543 0.20302 0.21114 0.21487 0.22094 0.22569 0.22956 0.23399 0.24684 0.25107 0.25382 0.26440 0.27175 0.27465 0.27793 0.28377 0.28533 0.29628 0.30199 0.30687 0.31535 0.32026 0.32218 0.32576 0.33430 0.35003 0.36267 0.37676 0.37855 0.38285 0.39023 0.40219 0.43717 0.45176 0.46167 0.48281 0.48611 0.49652 0.51269 0.51524 0.52215 0.53056 0.53789 0.55568 0.57470 0.57604 0.58014 0.58877 0.60254 0.60654 0.61756 0.64445 0.65556 0.66699 0.68784 0.70823 0.76819 0.91505 0.94129 0.95233 0.95589 0.96707 0.97316 0.98267 0.99123 1.00492 1.01000 1.01317 1.02725 1.03127 1.05438 1.07026 1.08196 1.08499 1.09819 1.10420 1.11656 1.12236 1.14084 1.18572 1.21056 1.22837 1.23583 1.25142 1.26753 1.27472 1.28646 1.30430 1.31678 1.33194 1.33666 1.35746 1.36463 1.37288 1.38125 1.38580 1.38976 1.40355 1.40616 1.42222 1.43020 1.43385 1.45060 1.45523 1.46674 1.49169 1.49878 1.51927 1.52676 1.55007 1.56337 1.57999 1.60456 1.61308 1.63836 1.64270 1.66430 1.68460 1.69382 1.71187 1.73705 1.76788 1.77795 1.81962 1.87626 1.89159 1.92755 1.99981 2.01075 2.01758 2.03479 2.04582 2.07316 2.11082 2.13582 2.20148 2.22066 2.25477 2.27281 2.27786 2.29334 2.34345 2.36773 2.37898 2.38065 2.43053 2.47228 2.57815 2.58771 2.60938 2.61166 2.63982 2.68223 2.70302 2.71220 2.74242 2.74628 2.76476 2.79024 2.84635 2.87743 3.08087 3.09480 3.09945 3.10687 3.11238 3.13291 3.14011 3.14373 3.15115 3.16303 3.16614 3.19360 3.22688 3.28271 3.29076 3.30002 3.30465 3.31996 3.32302 3.36103 3.51348 3.53233 3.66367 3.68303 3.70777 3.71870 3.72904 3.78065 3.80045 3.81448 3.82420 3.83858 3.84989 3.86030 3.87061 3.88122 3.89017 3.90435 3.90712 3.90945 3.92846 3.94239 3.94952 3.96086 4.09153 4.21261 4.23860 4.35884 4.64272 4.66181 4.96052 4.98736 4.99573 4.99912 5.02298 5.06372 5.14539 5.28563 5.36717 5.37813 5.39068 5.40836 5.45394 5.55817 5.63231 5.63717 5.64715 5.65438 5.68745 5.75338 5.76647 6.32092 6.33306 6.40571 6.41650 6.43335 6.44929 6.51536 6.63582 6.67239 14.54254 49.86005 49.87392 49.88248 49.89984 49.92108 49.93392 49.94862 66.82541 66.85322 66.86116 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 -0.731698 0.530829 0.520263 0.442078 -0.696722 0.297605 -0.813391 0.523594 0.390543 0.339315 -0.721096 0.311141 -0.691038 0.326248 0.340648 -0.751079 0.329780 0.439040 -0.681122 0.334893 0.323198 0.975801 -0.419935 -0.457068 -0.461827 -0.00000 0.5588 2.4197 3.8261 4.5614 -58.7143 -76.2010 -65.8687 -0.1136 2.4533 0.2467 8.2137 -9.2730 1.0593 -0.1136 2.4533 0.2467 -2.6764 9.7105 18.4238 -23.8231 -33.7312 7.5610 8.1023 -3.8092 14.3121 -37.0503 -1400.6197 -1371.3200 -298.7972 -14.3873 165.1839 -34.1086 50.2202 -28.9162 -21.7374 -449.9531 -372.2936 -237.3872 27.6573 -48.6860 19.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0730661 RMSD=1.846e-09 PG=C01 [X(B1F3H14O7)] 0 0.3530390699 2.0315243021 1.0358697023 0 0.9392118089 1.4751342616 1.6706691258 0 0.9275832746 2.3433978092 0.2452183578 0 1.2018981927 -0.1696639669 2.8685959369 0 1.5533301255 0.357619944 -2.2935033865 0 1.3231656784 -0.1884493285 -1.5242215612 0 -1.3578700837 0.4347154354 0.0145311016 0 -0.3593634756 1.4052819969 0.6569271051 0 0.7387970639 0.3210163456 -2.8390431515 0 -2.2913606758 0.6005218661 0.1908114639 0 1.7510381972 0.6232835953 2.6482446257 0 2.5325090702 0.2786398502 2.1966568005 0 0.1881484128 -1.5277696576 3.2323485279 0 -0.354296581 -1.3629938412 4.0139137565 0 -0.444684493 -1.6209423909 2.499109525 0 1.7730017446 2.714705709 -0.9848611444 0 1.352186849 3.4249514691 -1.4861593968 0 1.6989777416 1.9032741717 -1.5504624186 0 -0.9248182773 0.0392718114 -3.5578670333 0 -1.2567683382 -0.5208980407 -2.8355943979 0 -0.8587619055 -0.5520729993 -4.3182834991 0 -1.0401120828 -0.966719617 -0.1015146455 0 -1.5225417987 -1.7263790981 1.0074534483 0 -1.5988306803 -1.5365906165 -1.2848048567 0 0.3714091295 -1.1033535684 -0.1532982959 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:.353,2.0315,1.0359;.9392,1.4751,1.6707;.9276,2.3434,.2452;1.2019,-.1697,2.8686;1.5533,.3576,-2.2935;1.3232,-.1884,-1.5242;-1.3579,.4347,.0145;-.3594,1.4053,.6569;.7388,.321,-2.839;-2.2914,.6005,.1908;1.751,.6233,2.6482;2.5325,.2786,2.1967;.1881,-1.5278,3.2323;-.3543,-1.363,4.0139;-.4447,-1.6209,2.4991;1.773,2.7147,-.9849;1.3522,3.425,-1.4862;1.699,1.9033,-1.5505;-.9248,.0393,-3.5579;-1.2568,-.5209,-2.8356;-.8588,-.5521,-4.3183;-1.0401,-.9667,-.1015;-1.5225,-1.7264,1.0075;-1.5988,-1.5366,-1.2848;.3714,-1.1034,-.1533; 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/ CONF124 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 51 797.4491901489 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) -0.0246420240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027686 0.000000 1.025912 1.669110 0.000000 2.987420 2.051681 3.643191 0.000000 3.915020 4.164210 3.283288 5.200846 0.000000 3.524698 3.622466 3.114105 4.394531 0.971062 0.000000 2.553457 3.016927 2.986567 3.881156 3.715919 3.153418 0.000000 1.021418 1.648894 1.644931 3.132008 3.668928 3.182498 1.533521 0.000000 4.253187 4.659363 3.693012 5.747380 0.981029 1.526368 3.542856 3.821439 0.000000 3.123258 3.659443 3.660898 4.468397 4.583936 4.077820 0.964350 2.144182 4.294182 0.000000 2.556814 1.529825 3.067802 0.989381 4.952831 4.272173 4.078887 3.005106 5.588052 4.730802 0.000000 3.028221 2.060791 3.262993 1.556600 4.596365 3.940256 4.463304 3.464537 5.345790 5.234190 0.966130 0.000000 4.185724 3.467041 4.945265 1.733337 5.996120 5.070207 4.073803 3.941492 6.370480 4.464139 2.722284 3.135570 0.000000 4.570757 3.901145 5.439083 2.271020 6.810511 5.904606 4.498220 4.351176 7.140992 4.714204 3.200435 3.785635 0.965527 0.000000 4.014716 3.491013 4.762262 2.225750 5.556610 4.622177 3.351532 3.543861 5.802388 3.697750 3.143245 3.544513 0.973035 1.539266 0.000000 2.562496 3.046897 1.538082 4.847152 2.704931 2.986900 3.999937 2.992832 3.199581 4.729801 4.192134 4.078397 6.188313 6.792701 5.987823 0.000000 3.049683 3.733350 2.085118 5.648694 3.178173 3.613718 4.305577 3.406067 3.441069 4.905616 5.010162 4.985536 6.938930 7.489146 6.676238 0.965833 0.000000 2.918409 3.337100 2.003304 4.906347 1.721154 2.125378 3.734995 3.058976 2.255200 4.544447 4.389787 4.168347 6.077002 6.771021 5.780521 0.991870 1.562018 0.000000 5.167631 5.733577 4.817037 6.772444 2.800211 3.039902 3.620212 4.466566 1.834040 4.029272 6.783590 6.717511 7.057007 7.721639 6.298715 4.588740 4.575975 3.793215 0.000000 4.908622 5.395636 4.739936 6.221430 2.993712 2.913122 3.007762 4.088179 2.165898 3.389262 6.358344 6.349916 6.318347 6.959838 5.507145 4.803525 4.919080 4.032941 0.972450 0.000000 6.067157 6.573419 5.692129 7.486240 3.278027 3.563680 4.471705 5.369670 2.345769 4.869574 7.531602 7.391566 7.685054 8.386751 6.913088 5.358146 5.359659 4.497955 0.965549 1.535496 0.000000 3.496281 3.608463 3.866384 3.805715 3.644809 2.866161 1.441685 2.581675 3.509536 2.026653 4.228452 4.426752 3.596949 4.190958 2.746960 4.716652 5.189134 4.223615 3.601622 2.778649 4.240986 0.000000 4.200053 4.092649 4.811154 3.648258 4.969945 4.107634 2.383976 3.359041 4.909279 2.583110 4.350797 4.677365 2.813550 3.245866 1.843348 5.878194 6.404559 5.485937 4.931222 4.036439 5.493912 1.428157 0.000000 4.682603 4.924122 4.876274 5.192621 3.813348 3.226898 2.373264 3.736471 3.366135 2.687804 5.599603 5.699439 4.857782 5.445679 3.956915 5.434403 5.776327 4.772712 2.846831 1.885096 3.273984 1.427268 2.301367 0.000000 3.352897 3.209027 3.514006 3.270066 2.848132 1.903240 2.320394 2.735644 3.062193 3.179929 3.568374 3.478872 3.417063 4.237891 2.822973 4.151329 4.821202 3.571319 3.817969 3.191384 4.377709 1.419064 2.307066 2.312973 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:.7364,1.8351,1.2074;1.5021,1.8429,.522;-.0466,2.3822,.833;2.9799,.8602,-.5075;-2.1509,1.0855,-1.3282;-1.3211,.5825,-1.3658;-.1334,-.5629,1.3215;.4131,.8695,1.2872;-2.7464,.4874,-.8281;-.0642,-1.0285,2.1632;2.673,1.7997,-.4616;2.3516,2.0098,-1.3481;3.4862,-.7973,-.533;4.1817,-.9631,.1158;2.7307,-1.3351,-.2385;-1.2493,3.1155,.2154;-1.8966,3.3419,.8955;-1.6726,2.4088,-.3369;-3.5393,-.8601,.1307;-2.7615,-1.4433,.1532;-4.18,-1.3245,-.4225;.017,-1.4278,.1779;1.1963,-2.2296,.2551;-1.0933,-2.3138,.0387;.1039,-.6206,-.986; 0.7288904 0.5795669 0.3823142 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= 4.70D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078515480901 -860.113538802147 -0.035023321246 -860.113697928702 -0.000159126555 -860.113851193999 -0.000153265296 -860.113859477100 -0.000008283102 -860.113860353948 -0.000000876847 -860.113860370807 -0.000000016859 -860.113860378586 -0.000000007779 -860.113860378638 -0.000000000052 -860.113860379 9 8.571643564203e+02 -3.635067975234e+03 1.120354163548e+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. PT1370.100S Tue Apr 25 14:22:00 2023 -24.64599 -24.64597 -24.64426 -19.17196 -19.13568 -19.13417 -19.13319 -19.13083 -19.12491 -19.12135 -6.84899 -1.19788 -1.15594 -1.15388 -1.07648 -1.02804 -1.02441 -1.01820 -1.01362 -1.00961 -1.00274 -0.57831 -0.57262 -0.57185 -0.54620 -0.54150 -0.54052 -0.53737 -0.52972 -0.51755 -0.50211 -0.49496 -0.44656 -0.43138 -0.42814 -0.41801 -0.41641 -0.41349 -0.40438 -0.40124 -0.39444 -0.38652 -0.38144 -0.37213 -0.36405 -0.34023 -0.33528 -0.33130 -0.32855 -0.32697 -0.32117 -0.00639 0.01655 0.02396 0.03007 0.05961 0.06609 0.07484 0.09435 0.10232 0.10941 0.11840 0.12736 0.13055 0.14056 0.14150 0.14885 0.15212 0.15599 0.15944 0.17200 0.17577 0.17742 0.18949 0.19199 0.19819 0.20806 0.20954 0.21708 0.21807 0.22440 0.22917 0.23794 0.24369 0.24848 0.25337 0.26482 0.26714 0.27147 0.27623 0.28066 0.28924 0.29344 0.29829 0.29940 0.30870 0.31089 0.31380 0.32345 0.33968 0.35536 0.35714 0.36468 0.37226 0.37561 0.39213 0.41127 0.42011 0.42074 0.44613 0.45494 0.46033 0.47282 0.48215 0.48848 0.49505 0.49680 0.50811 0.51273 0.52543 0.53575 0.55099 0.55606 0.56169 0.57038 0.57588 0.58872 0.60010 0.61662 0.62185 0.62609 0.63746 0.64164 0.65284 0.65856 0.66864 0.67864 0.68645 0.70017 0.71132 0.71568 0.72799 0.73388 0.75066 0.75891 0.77370 0.79163 0.80328 0.81096 0.81815 0.82788 0.84118 0.84720 0.85936 0.86854 0.88789 0.89726 0.90008 0.91001 0.92260 0.92784 0.94276 0.95059 0.97142 0.97329 0.97525 0.98548 0.98963 1.00027 1.01307 1.02157 1.02534 1.03506 1.04572 1.04892 1.05160 1.06199 1.06892 1.08115 1.08385 1.09436 1.11164 1.11255 1.11807 1.12518 1.12949 1.14341 1.14948 1.16239 1.17914 1.18833 1.19276 1.19512 1.20686 1.22192 1.23051 1.23960 1.24631 1.25729 1.26097 1.27426 1.28138 1.29318 1.31173 1.31527 1.31795 1.32912 1.33983 1.34816 1.35074 1.36664 1.37543 1.39026 1.40171 1.40784 1.41957 1.42487 1.43044 1.45173 1.46322 1.47770 1.48858 1.50355 1.51056 1.52667 1.53001 1.54374 1.55369 1.56547 1.57492 1.58389 1.59414 1.60108 1.60508 1.61636 1.62849 1.64127 1.65426 1.66921 1.67273 1.68732 1.73384 1.74013 1.74812 1.75464 1.77571 1.80734 1.81913 1.83238 1.84625 1.86079 1.87475 1.91183 1.93165 1.94443 1.97710 2.00326 2.01084 2.03719 2.05028 2.14133 2.15532 2.21060 2.21945 2.22930 2.24730 2.26140 2.29455 2.30104 2.32409 2.33093 2.35711 2.38560 2.51862 2.59063 2.60907 2.67583 2.68602 2.70825 2.73604 2.75426 2.76016 2.77346 2.78696 2.78905 2.79848 2.82642 2.84213 2.86680 2.89932 2.91225 2.93773 2.97491 3.01249 3.02380 3.11789 3.14472 3.15197 3.15966 3.18290 3.21552 3.22238 3.23059 3.24420 3.27569 3.30043 3.30423 3.31872 3.33065 3.35309 3.36600 3.37973 3.38625 3.39628 3.42827 3.43557 3.44674 3.45483 3.46822 3.47267 3.48257 3.48805 3.51007 3.54365 3.54660 3.56117 3.56807 3.60583 3.63720 3.64471 3.71943 3.75298 3.77549 3.79704 3.84702 3.89054 3.94113 3.96325 4.01570 4.02075 4.03183 4.03859 4.05124 4.08434 4.09612 4.10709 4.11684 4.13565 4.16666 4.20545 4.21025 4.23002 4.24759 4.29421 4.30809 4.31507 4.34118 4.34758 4.36077 4.44323 4.61503 4.63199 4.63698 4.64267 4.65509 4.67542 4.69048 4.70522 4.71428 4.72104 4.73894 4.74112 4.75451 4.76829 4.77656 4.79867 4.83981 4.84648 4.85696 4.86098 4.89879 4.90345 4.91091 4.94060 4.95233 4.96016 4.96808 5.01552 5.02873 5.04337 5.05721 5.06288 5.08206 5.09358 5.10443 5.10905 5.12912 5.14672 5.15177 5.16674 5.17702 5.18224 5.19081 5.20964 5.26095 5.27181 5.27853 5.28823 5.30156 5.31519 5.32521 5.33379 5.34005 5.35376 5.38789 5.39409 5.41400 5.43694 5.43840 5.45275 5.46249 5.46962 5.48125 5.50049 5.52601 5.54587 5.55192 5.57132 5.58457 5.58818 5.59468 5.60210 5.61403 5.62640 5.64596 5.65344 5.66136 5.69869 5.71835 5.74967 5.75874 5.78136 5.80363 5.83492 5.87250 5.89415 5.91880 5.95267 5.97628 6.07907 6.41554 6.49509 6.50713 6.53007 6.55874 6.60787 6.65009 6.65671 6.66349 6.67462 6.70281 6.71680 6.74651 6.75796 6.77643 6.78472 6.82579 6.85658 6.86959 6.91630 6.93321 6.94573 6.96086 6.97558 6.98952 7.00395 7.02711 7.03531 7.03912 7.08021 7.08670 7.09172 7.11631 7.14169 7.15013 7.22955 7.33709 7.36554 7.40113 7.44743 7.46061 7.65633 8.05557 8.08294 14.35623 14.37593 14.38237 14.38791 14.39055 14.39686 14.40186 14.40820 14.41976 14.42259 14.42987 14.43285 14.43639 14.44389 14.45122 14.45921 14.46099 14.48028 14.49094 14.50374 14.54471 14.65967 14.66893 14.67208 14.67572 14.67921 14.69073 14.85622 14.88404 14.98867 15.03918 15.04452 15.07421 15.07893 15.09229 16.04152 19.35244 19.36237 19.36829 19.38863 19.38939 19.39848 19.40773 19.43631 19.44419 19.46322 19.54178 19.57995 19.59684 19.62626 19.64361 49.99918 50.00521 50.01162 50.02712 50.04907 50.05528 50.18331 66.98738 67.05834 67.07384 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 -0.953361 0.656401 0.636597 0.514441 -0.798751 0.350962 -1.004547 0.653773 0.434610 0.298932 -0.792056 0.284497 -0.736250 0.301835 0.396138 -0.841781 0.297395 0.530964 -0.727483 0.401090 0.297609 1.276608 -0.542512 -0.480986 -0.454125 -0.00000 0.6365 2.7087 3.7481 4.6680 -57.9606 -75.0605 -65.3568 -0.0800 2.2606 0.2485 8.1654 -8.9345 0.7691 -0.0800 2.2606 0.2485 -2.2056 12.6306 18.0015 -22.5393 -31.1411 7.1557 7.9875 -3.2153 14.0321 -35.7047 -1385.8364 -1353.6194 -296.6487 -13.4663 159.8169 -32.7115 49.5238 -28.1380 -21.4324 -449.2005 -368.3742 -235.6156 27.6083 -46.8359 18.1938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1138604 RMSD=7.112e-09 Dipole=-0.4058229,1.6938648,0.5822245 Quadrupole=-2.8155888,-3.5787316,6.3943204,-3.3429956,-1.1812282,-0.3647897 PG=C01 [X(B1F3H14O7)] 0 0.3530390699 2.0315243021 1.0358697023 0 0.9392118089 1.4751342616 1.6706691258 0 0.9275832746 2.3433978092 0.2452183578 0 1.2018981927 -0.1696639669 2.8685959369 0 1.5533301255 0.357619944 -2.2935033865 0 1.3231656784 -0.1884493285 -1.5242215612 0 -1.3578700837 0.4347154354 0.0145311016 0 -0.3593634756 1.4052819969 0.6569271051 0 0.7387970639 0.3210163456 -2.8390431515 0 -2.2913606758 0.6005218661 0.1908114639 0 1.7510381972 0.6232835953 2.6482446257 0 2.5325090702 0.2786398502 2.1966568005 0 0.1881484128 -1.5277696576 3.2323485279 0 -0.354296581 -1.3629938412 4.0139137565 0 -0.444684493 -1.6209423909 2.499109525 0 1.7730017446 2.714705709 -0.9848611444 0 1.352186849 3.4249514691 -1.4861593968 0 1.6989777416 1.9032741717 -1.5504624186 0 -0.9248182773 0.0392718114 -3.5578670333 0 -1.2567683382 -0.5208980407 -2.8355943979 0 -0.8587619055 -0.5520729993 -4.3182834991 0 -1.0401120828 -0.966719617 -0.1015146455 0 -1.5225417987 -1.7263790981 1.0074534483 0 -1.5988306803 -1.5365906165 -1.2848048567 0 0.3714091295 -1.1033535684 -0.1532982959