Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF17 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6044;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0032,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070947/Gau-12628.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070947/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF17 #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 5H2O-BF3/ CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.0355 1.4862 0.9876 0.9642 1.4885 1.7254 0.9634 0.9635 1.7245 1.0351 1.5096 0.9641 0.9636 0.9879 0.964 1.3872 1.395 1.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0005 104.1363 107.0924 103.6993 102.9321 101.5087 108.4352 114.8349 114.5553 101.5742 102.5598 103.7555 103.7799 107.1512 104.9669 107.532 110.2548 107.4972 110.2767 111.0456 110.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 14 1 3 9 14 13 10 8 13 13 10 8 13 6 4 15 10 6 4 15 10 -1 -1 -1 -1 -2 -2 -2 -2 181.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8194 180.842 174.0679 178.3242 183.9712 178.2792 183.379 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 19 -128.5317 0.8218 -17.8782 111.4753 -63.464 -169.8203 47.9372 -58.4192 64.4804 175.6532 -41.8606 69.3121 122.064 11.5152 -7.2316 -117.7804 -54.5699 65.6929 -174.2044 178.949 -60.7882 59.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 554.8924857230 19 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= 258 RedAO= T EigKep= 2.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 66 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00000 0.00013 0.00063 0.00104 0.00120 0.00274 0.00682 0.00913 0.01312 0.01913 0.02311 0.02381 0.02799 0.03728 0.04467 0.04630 0.05453 0.05909 0.06438 0.07292 0.07662 0.08345 0.08801 0.09121 0.09295 0.10955 0.11509 0.11894 0.12980 0.14743 0.15870 0.21580 0.23070 0.25063 0.29169 0.32853 0.35549 0.40505 0.41948 0.46016 0.49541 0.50168 0.52887 0.53904 0.54319 0.54533 0.54740 0.55680 0.61991 1.17349 -4.48980505e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94066 2.89349 1.86500 1.82585 2.89542 3.33113 1.82503 1.83482 3.33275 1.94027 2.83294 1.83495 1.82496 1.86496 1.82572 2.63049 2.70562 2.63004 1.84719 1.77581 1.93432 1.83275 1.94650 1.69927 1.89406 1.99473 1.99439 1.69758 1.95266 1.83341 1.77848 1.93821 1.84757 1.88768 1.91544 1.88756 1.90486 1.96214 1.90579 3.17924 2.96326 3.16637 2.96990 3.08499 3.28380 3.08123 3.29065 -1.62941 0.60275 0.32241 2.55457 -2.13146 2.27217 -0.14742 -2.02697 1.98734 -2.30567 0.10956 2.09973 1.67102 -0.28550 -0.56428 -2.52080 -0.98007 1.09634 -3.10939 3.10647 -1.10030 0.97716 0.00006 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00011 0.00010 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00012 -0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00020 -0.00018 0.00005 -0.00002 0.00000 0.00031 -0.00012 -0.00004 0.00006 0.00010 -0.00004 -0.00005 -0.00001 -0.00006 -0.00005 -0.00002 -0.00003 0.00027 0.00030 -0.00002 -0.00009 -0.00006 -0.00003 0.00005 -0.00006 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00004 0.00008 -0.00003 0.00008 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00007 0.00004 0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00005 0.00005 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00007 0.00004 0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00005 0.00005 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 1.94066 2.89348 1.86500 1.82585 2.89541 3.33113 1.82503 1.83482 3.33275 1.94027 2.83293 1.83495 1.82496 1.86495 1.82572 2.63050 2.70562 2.63004 1.84718 1.77580 1.93433 1.83275 1.94650 1.69926 1.89405 1.99474 1.99440 1.69757 1.95268 1.83341 1.77848 1.93822 1.84757 1.88768 1.91545 1.88756 1.90486 1.96214 1.90579 3.17923 2.96322 3.16633 2.96991 3.08498 3.28381 3.08124 3.29067 -1.62936 0.60282 0.32245 2.55463 -2.13152 2.27211 -0.14748 -2.02703 1.98730 -2.30570 0.10951 2.09971 1.67107 -0.28545 -0.56425 -2.52077 -0.98007 1.09634 -3.10939 3.10646 -1.10032 0.97714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000083 0.000337 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.883125e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.027 1.5312 0.9869 0.9662 1.5322 1.7628 0.9658 0.9709 1.7636 1.0267 1.4991 0.971 0.9657 0.9869 0.9661 1.392 1.4318 1.3918 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.836 101.7462 110.8284 105.0089 111.5262 97.3608 108.5216 114.2894 114.27 97.2644 111.8791 105.0469 101.8994 111.0512 105.858 108.1562 109.7465 108.1491 109.1406 112.4223 109.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0001 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 14 1 3 9 13 10 8 13 13 10 8 6 4 15 10 6 4 15 -1 -1 -1 -1 -2 -2 -2 182.1568 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001 169.7825 181.4194 170.1625 176.757 188.1477 176.5412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 -93.3584 34.5348 18.4728 146.366 -122.1239 130.1856 -8.4463 -116.1368 113.8659 -132.1054 6.2771 120.3059 95.7427 -16.3581 -32.3306 -144.4314 -56.154 62.8157 -178.1547 177.9877 -63.0426 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 Grimme-D3(BJ) -0.0176894718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4797,-.3503,.449;1.0698,2.5262,-.3872;.1355,2.7612,-.6043;-.0889,-2.3334,2.5635;-.1577,-3.0063,1.8775;1.1883,2.7965,.5307;-.7981,-1.717,2.3505;1.0633,.0033,-.4307;1.0852,1.038,-.4106;-1.5281,2.9813,-1.0054;-1.9567,2.3705,-.3949;-1.5982,2.5392,-1.8587;2.0385,-.8876,1.717;1.3031,-1.4351,2.0848;2.1254,-.1457,2.3263;-.2808,-.5892,-.779;-.1396,-1.9692,-.7879;-1.2359,-.2069,.1633;-.6323,-.1163,-2.035; 0.000000 3.023524 0.000000 3.549377 0.987590 0.000000 3.296087 5.802209 6.003440 0.000000 3.431564 6.102805 6.285669 0.963407 0.000000 3.161291 0.964162 1.548500 5.663859 6.107155 0.000000 3.266721 5.384146 5.445850 0.963465 1.515278 5.256288 0.000000 1.035544 2.523361 2.915042 3.969026 3.984461 2.956694 3.762875 0.000000 1.679826 1.488532 1.977150 4.646488 4.809960 1.997242 4.331267 1.035135 0.000000 4.718215 2.708991 1.725389 6.561587 6.785245 3.126116 5.819684 3.989277 3.310532 0.000000 4.463568 3.030541 2.138666 5.862382 6.108143 3.305905 5.058368 3.837375 3.320967 0.964075 0.000000 4.811227 3.046938 2.151389 6.751002 6.840012 3.679647 6.039242 3.943799 3.398704 0.963560 1.516462 0.000000 1.486166 4.125580 4.724851 2.707891 3.055762 3.962680 3.022445 2.521376 3.023773 5.924571 5.571072 6.144423 0.000000 1.970769 4.675254 5.119059 1.724453 2.155342 4.509456 2.136580 2.907688 3.520066 6.088540 5.590915 6.305897 0.987853 0.000000 1.995718 3.951793 4.582432 3.121725 3.687356 3.571961 3.319007 2.958276 3.158097 5.850330 5.513566 6.211904 0.963977 1.548215 0.000000 2.159757 3.418124 3.380705 3.775141 3.593654 3.916148 3.366498 1.509639 2.156229 3.788795 3.422796 3.561975 3.420279 3.380274 3.953401 0.000000 2.602481 4.672489 4.741980 3.371488 2.860030 5.119909 3.216578 2.337773 3.268868 5.146075 4.721089 4.857909 3.491166 3.258711 4.260663 1.387244 0.000000 2.734304 3.617948 3.358581 3.405667 3.455014 3.877103 2.693666 2.383976 2.695626 3.408202 2.733895 3.429399 3.687653 3.412828 3.997532 1.395044 2.282968 0.000000 3.268931 3.548995 3.304001 5.133989 4.887241 4.287364 4.671488 2.337357 2.630760 3.384839 3.260026 2.831118 4.669678 4.739078 5.160131 1.387375 2.287261 2.281486 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.865,1.0034,-.8011;-2.0137,1.8366,-.4004;-2.5373,1.2359,.183;3.2447,.035,1.2637;3.4076,-.7364,.7101;-1.714,2.5474,.178;2.4657,-.2111,1.7745;.0101,.4532,-.9982;-.8142,1.0343,-.7654;-3.3162,.0519,1.1671;-2.5925,-.2323,1.7371;-3.4305,-.6852,.5572;2.11,1.7545,-.4937;2.5813,1.1745,.1522;1.8541,2.5341,.0122;-.0067,-.9302,-.3942;1.1418,-1.5842,-.8155;-.0336,-.8489,.9982;-1.145,-1.5739,-.8576; 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0.000000 3.054877 0.000000 3.383728 0.986916 0.000000 3.219636 5.188028 4.901752 0.000000 3.812714 6.039472 5.773818 0.965766 0.000000 3.269235 0.966198 1.558193 5.302259 6.199584 0.000000 2.937454 4.686496 4.335032 0.970945 1.536591 4.961399 0.000000 1.026952 2.557789 2.903174 3.820690 4.411937 3.050506 3.297826 0.000000 1.666954 1.532190 1.984260 4.254700 4.987204 2.081806 3.730358 1.026747 0.000000 4.217743 2.733773 1.762756 4.556801 5.375545 3.195845 3.891514 3.814586 3.215259 0.000000 3.701584 2.943332 2.117321 3.891456 4.635270 3.517038 3.116408 3.292410 2.932851 0.971014 0.000000 4.973645 3.243174 2.304058 5.368446 6.128515 3.814506 4.629753 4.431161 3.827285 0.965726 1.537005 0.000000 1.531169 4.200266 4.467086 2.734683 3.236530 4.124845 2.945783 2.556844 3.059903 5.129221 4.642447 5.998934 0.000000 1.985345 4.490063 4.543571 1.763613 2.300644 4.469727 2.119395 2.904750 3.402388 4.857526 4.301098 5.739997 0.986892 0.000000 2.083416 4.125745 4.435638 3.198491 3.815666 3.829559 3.514046 3.055343 3.279282 5.217382 4.895393 6.131392 0.966129 1.558344 0.000000 2.137422 3.419823 3.400754 3.658831 4.076938 4.115623 2.869801 1.499127 2.137041 3.677579 2.885686 4.120010 3.415797 3.390372 4.110749 0.000000 2.606542 4.694061 4.753173 3.724101 3.822665 5.305893 3.076223 2.342126 3.262789 4.969986 4.107084 5.420225 3.503017 3.456049 4.388440 1.391998 0.000000 2.706471 3.629777 3.239730 2.862362 3.368675 4.239296 1.927373 2.397424 2.707752 2.861039 1.925783 3.373401 3.627294 3.237764 4.224725 1.431751 2.300984 0.000000 3.262854 3.511442 3.486041 4.958603 5.379660 4.395372 4.097074 2.341831 2.604758 3.786780 3.126407 3.919016 4.690649 4.746243 5.305133 1.391757 2.313558 2.301548 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8062,.2341,-1.3217;-2.1412,1.0361,-1.3648;-2.296,1.2315,-.4099;2.2911,1.3333,1.3152;3.0832,.9035,1.6623;-1.9743,1.8901,-1.7849;1.5714,.7016,1.4755;-.0132,-.3745,-1.2089;-.8603,.1973,-1.308;-2.2656,1.3381,1.3494;-1.5449,.7047,1.4984;-3.0446,.9298,1.7482;2.0582,1.112,-1.4006;2.2472,1.2832,-.4472;1.8543,1.9732,-1.7881;.0153,-1.2249,.0253;1.1879,-1.9748,.0083;.009,-.3898,1.1883;-1.1251,-2.0226,.0286; 1.0793589 0.8569963 0.7425857 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.57437901e-02 1.96898867e+00 1.88201993e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.002967224 0.000593299 -0.003685243 0.001245543 0.001986986 -0.001075029 -0.000813033 0.000511232 -0.000396215 0.001745050 -0.000224748 0.002248106 0.000165296 -0.003295129 -0.002188162 0.001119869 0.001248663 0.002106327 -0.003098005 0.002877441 -0.000376467 0.001447161 0.000749832 0.000016694 -0.001147790 -0.004536486 -0.000042325 0.000730855 0.002270029 0.000817384 -0.001677454 -0.001893102 0.002538438 -0.000297602 -0.001085582 -0.003802000 0.001873228 -0.001379294 0.000938285 -0.000521789 -0.000697866 0.000256180 0.001321510 0.001988765 0.001900393 0.007325625 0.003266360 0.002052644 0.001572369 -0.009674250 0.000773553 -0.005715088 0.002966719 0.006702120 -0.002308521 0.004327131 -0.008784682 0.009674250 0.002986177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107191560689 -707.107194048224 -0.000002487535 -707.107194062849 -0.000000014625 -707.107194071760 -0.000000008911 -707.107194072445 -0.000000000684 -707.107194072434 0.000000000011 -707.107194072 6 7.048353610735e+02 -2.804099580649e+03 8.291530898768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT37993.600S Fri Apr 21 23:42:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.584691 -0.750379 0.436845 -0.574081 0.300256 0.325415 0.301349 -0.924443 0.580201 -0.574767 0.301153 0.300835 -0.747257 0.434376 0.324897 0.912179 -0.415011 -0.400854 -0.415406 -0.00000 -24.66038 -24.65146 -24.65143 -19.16857 -19.13831 -19.13827 -19.13573 -19.13572 -6.87426 -1.21210 -1.16854 -1.16696 -1.06858 -1.03226 -1.02860 -1.01782 -1.01504 -0.59616 -0.58718 -0.55239 -0.54624 -0.54469 -0.53907 -0.52959 -0.51378 -0.50253 -0.44344 -0.43735 -0.43101 -0.41647 -0.41371 -0.40883 -0.40257 -0.39280 -0.39002 -0.37963 -0.37620 -0.33894 -0.33767 -0.33266 -0.33251 -0.00589 0.02177 0.02737 0.03062 0.07540 0.08143 0.08213 0.10261 0.10758 0.13345 0.14118 0.14776 0.15808 0.15930 0.16232 0.16424 0.17610 0.17710 0.18540 0.19063 0.20624 0.21991 0.22188 0.23021 0.23338 0.24028 0.25452 0.25748 0.26359 0.27196 0.27552 0.27807 0.28954 0.29129 0.29470 0.29591 0.31564 0.32882 0.34612 0.34853 0.34988 0.35975 0.38858 0.39816 0.41509 0.41711 0.44590 0.46324 0.49028 0.49620 0.50352 0.51108 0.52065 0.52255 0.54890 0.55161 0.56554 0.58212 0.58778 0.61971 0.66609 0.67988 0.68373 0.73809 0.92048 0.93012 0.94836 0.96744 0.96889 0.97987 0.99237 1.00823 1.01039 1.01369 1.03873 1.07093 1.08687 1.09189 1.09397 1.10385 1.14380 1.21667 1.22280 1.25415 1.26239 1.29377 1.30903 1.31512 1.32583 1.32954 1.33312 1.34704 1.36335 1.36763 1.37971 1.38167 1.39272 1.40081 1.43917 1.44064 1.45210 1.46990 1.47326 1.50444 1.56511 1.57969 1.59186 1.60981 1.64276 1.64950 1.65022 1.72311 1.73696 1.74394 1.76837 1.82049 1.82329 1.95044 1.99757 2.00629 2.01166 2.01982 2.02856 2.03130 2.08643 2.19383 2.19481 2.25430 2.27572 2.31211 2.35235 2.36790 2.39571 2.39971 2.59900 2.60282 2.62181 2.63369 2.68524 2.69265 2.72539 2.74574 2.81459 2.88156 3.07912 3.07991 3.10013 3.11003 3.12312 3.16133 3.17428 3.18520 3.24534 3.24885 3.29249 3.29460 3.32249 3.33313 3.45066 3.62111 3.64562 3.69470 3.70801 3.75742 3.76837 3.79450 3.79938 3.80543 3.83604 3.83822 3.87291 3.87881 3.89095 3.90108 3.91290 3.92027 3.94580 3.97291 4.07856 4.23540 4.25505 4.37452 4.62801 4.64870 4.96984 4.99225 4.99942 5.00799 5.08742 5.34012 5.36360 5.37871 5.40070 5.52824 5.61460 5.61776 5.64627 5.64965 5.75773 6.30829 6.31936 6.31989 6.37947 6.40110 6.44048 6.51291 6.60670 6.61620 14.53269 49.85804 49.86644 49.88314 49.90972 49.94974 66.82478 66.82932 66.84242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.568072 -0.721220 0.422818 -0.654338 0.323114 0.323223 0.324140 -0.867073 0.569277 -0.657251 0.325347 0.324809 -0.720368 0.421934 0.323190 0.922180 -0.396652 -0.434517 -0.396684 -0.00000 -6.28524111e-02 2.80577599e+00 -1.09550842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1598 7.1316 -0.2785 7.1388 -47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940 5.5116 -8.9178 3.4062 -0.4356 0.0079 -11.5940 0.8823 28.0681 3.9011 -0.4640 15.1425 41.8822 -2.4084 9.8737 -31.6223 0.2111 -768.2297 -628.5142 -430.2956 -4.3866 -1.7492 -0.1893 -81.2357 -1.1840 -45.7497 -268.2155 -188.6458 -158.4055 -15.8196 0.3204 -3.5690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1071941 6.499E-9 5.556E-5 2.886164,2.7238908,-5.6100548,4.2177467,7.039778,-4.1266395 C01 [X(B1F3H10O5)] 0.1432958 1.5909065 2.3101545 -0.000020931 0.000039892 0.000060018 0.000028169 0.000009220 -0.000004377 0.000017590 0.000026429 -0.000024694 0.000039131 -0.000033547 0.000059026 -0.000004425 0.000048078 0.000042233 -0.000012391 -0.000028465 -0.000048903 0.000011470 -0.000002405 0.000046615 0.000114988 0.000014341 0.000055335 0.000020253 -0.000145596 -0.000117434 0.000029252 -0.000051421 -0.000032819 -0.000017245 0.000064804 0.000051295 0.000038585 0.000019044 0.000032957 -0.000055502 0.000024250 0.000011518 0.000027029 0.000040385 -0.000049566 0.000034246 -0.000029396 -0.000061643 -0.000177053 0.000068877 -0.000039551 -0.000081120 -0.000008104 0.000008248 0.000044806 -0.000023381 -0.000097746 -0.000036851 -0.000033004 0.000109487 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF17 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; Optimization 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 14 9 16 11 12 14 15 17 18 19 1.027 1.5312 0.9869 0.9662 1.5322 1.7628 0.9658 0.9709 1.7636 1.0267 1.4991 0.971 0.9657 0.9869 0.9661 1.392 1.4318 1.3918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.836 101.7462 110.8284 105.0089 111.5262 97.3608 108.5216 114.2894 114.27 97.2644 111.8791 105.0469 101.8994 111.0512 105.858 108.1562 109.7465 108.1491 109.1406 112.4223 109.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 14 1 3 9 14 13 10 8 13 13 10 8 13 6 4 15 10 6 4 15 10 -1 -1 -1 -1 -2 -2 -2 -2 182.1568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7825 181.4194 170.1625 176.757 188.1477 176.5412 188.5405 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 1 15 1 15 14 15 14 15 17 18 19 17 18 19 -93.3584 34.5348 18.4728 146.366 -122.1239 130.1856 -8.4463 -116.1368 113.8659 -132.1054 6.2771 120.3059 95.7427 -16.3581 -32.3306 -144.4314 -56.154 62.8157 -178.1547 177.9877 -63.0426 55.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00064 0.00151 0.00251 0.00471 0.00559 0.00804 0.00892 0.00979 0.01070 0.01153 0.01183 0.01313 0.01451 0.01984 0.02136 0.02295 0.02397 0.02755 0.02907 0.03413 0.03504 0.04022 0.04582 0.04956 0.06068 0.07425 0.07988 0.08163 0.08358 0.08503 0.09179 0.10520 0.14184 0.18388 0.18926 0.25920 0.29632 0.32342 0.33382 0.34940 0.39502 0.44981 0.45173 0.49519 0.49994 0.52298 0.52317 0.52496 0.52498 0.62766 0.70808 Angle between quadratic step and forces= 81.62 degrees. 1 2 3 0.02393833 0.00025858 0.00000002 0.00016047 0.00000420 0.00000420 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94066 2.89349 1.86500 1.82585 2.89542 3.33113 1.82503 1.83482 3.33275 1.94027 2.83294 1.83495 1.82496 1.86496 1.82572 2.63049 2.70562 2.63004 1.84719 1.77581 1.93432 1.83275 1.94650 1.69927 1.89406 1.99473 1.99439 1.69758 1.95266 1.83341 1.77848 1.93821 1.84757 1.88768 1.91544 1.88756 1.90486 1.96214 1.90579 3.17924 2.96326 3.16637 2.96990 3.08499 3.28380 3.08123 3.29065 -1.62941 0.60275 0.32241 2.55457 -2.13146 2.27217 -0.14742 -2.02697 1.98734 -2.30567 0.10956 2.09973 1.67102 -0.28550 -0.56428 -2.52080 -0.98007 1.09634 -3.10939 3.10647 -1.10030 0.97716 0.00006 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00011 0.00010 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00012 -0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00020 -0.00018 0.00005 -0.00002 0.00000 0.00031 -0.00012 -0.00004 0.00006 0.00010 -0.00004 -0.00005 -0.00001 -0.00006 -0.00005 -0.00002 -0.00003 0.00027 0.00030 -0.00002 -0.00009 -0.00006 -0.00003 0.00005 -0.00006 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00004 0.00008 -0.00003 0.00008 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -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 0.00116 -0.00515 -0.00001 -0.00002 0.00686 -0.00032 0.00000 -0.00004 -0.00120 -0.00180 0.00086 -0.00020 -0.00008 -0.00009 -0.00014 0.00017 -0.00087 -0.00025 -0.00093 -0.00394 -0.00255 -0.00002 0.00129 -0.00182 -0.00099 0.00179 -0.00247 0.00409 0.00065 0.00018 0.00440 0.00149 0.00110 0.00045 0.00047 -0.00093 -0.00040 -0.00004 0.00047 0.00509 -0.00381 -0.00691 0.00650 0.00538 -0.00330 -0.00458 0.00420 0.02059 0.01754 0.01536 0.01231 -0.00208 -0.00451 -0.00736 -0.00979 -0.01544 -0.01049 -0.01461 -0.00966 0.02559 0.02043 0.02561 0.02045 -0.02183 -0.02178 -0.02150 -0.01985 -0.01979 -0.01951 0.00116 -0.00515 -0.00001 -0.00002 0.00686 -0.00032 0.00000 -0.00004 -0.00120 -0.00180 0.00086 -0.00020 -0.00008 -0.00009 -0.00014 0.00017 -0.00087 -0.00025 -0.00095 -0.00395 -0.00256 -0.00002 0.00129 -0.00182 -0.00099 0.00179 -0.00247 0.00408 0.00065 0.00018 0.00439 0.00148 0.00109 0.00045 0.00047 -0.00093 -0.00040 -0.00004 0.00047 0.00509 -0.00382 -0.00691 0.00649 0.00537 -0.00330 -0.00459 0.00420 0.02058 0.01754 0.01537 0.01232 -0.00208 -0.00451 -0.00736 -0.00979 -0.01545 -0.01049 -0.01462 -0.00966 0.02560 0.02043 0.02562 0.02045 -0.02184 -0.02178 -0.02150 -0.01985 -0.01979 -0.01951 1.94182 2.88834 1.86499 1.82583 2.90228 3.33081 1.82504 1.83478 3.33155 1.93847 2.83380 1.83475 1.82487 1.86486 1.82558 2.63066 2.70474 2.62979 1.84624 1.77186 1.93176 1.83273 1.94779 1.69745 1.89307 1.99651 1.99192 1.70167 1.95331 1.83359 1.78287 1.93969 1.84866 1.88813 1.91591 1.88663 1.90446 1.96210 1.90626 3.18433 2.95945 3.15945 2.97639 3.09037 3.28049 3.07664 3.29485 -1.60883 0.62028 0.33778 2.56689 -2.13354 2.26766 -0.15478 -2.03676 1.97189 -2.31616 0.09494 2.09007 1.69662 -0.26508 -0.53866 -2.50036 -1.00191 1.07456 -3.13089 3.08663 -1.12009 0.95765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000083 0.065148 0.023937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.221026e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0122815557 19 19 19 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) -0.0181021147 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.054877 0.000000 3.383728 0.986916 0.000000 3.219636 5.188028 4.901752 0.000000 3.812714 6.039472 5.773818 0.965766 0.000000 3.269235 0.966198 1.558193 5.302259 6.199584 0.000000 2.937454 4.686496 4.335032 0.970945 1.536591 4.961399 0.000000 1.026952 2.557789 2.903174 3.820690 4.411937 3.050506 3.297826 0.000000 1.666954 1.532190 1.984260 4.254700 4.987204 2.081806 3.730358 1.026747 0.000000 4.217743 2.733773 1.762756 4.556801 5.375545 3.195845 3.891514 3.814586 3.215259 0.000000 3.701584 2.943332 2.117321 3.891456 4.635270 3.517038 3.116408 3.292410 2.932851 0.971014 0.000000 4.973645 3.243174 2.304058 5.368446 6.128515 3.814506 4.629753 4.431161 3.827285 0.965726 1.537005 0.000000 1.531169 4.200266 4.467086 2.734683 3.236530 4.124845 2.945783 2.556844 3.059903 5.129221 4.642447 5.998934 0.000000 1.985345 4.490063 4.543571 1.763613 2.300644 4.469727 2.119395 2.904750 3.402388 4.857526 4.301098 5.739997 0.986892 0.000000 2.083416 4.125745 4.435638 3.198491 3.815666 3.829559 3.514046 3.055343 3.279282 5.217382 4.895393 6.131392 0.966129 1.558344 0.000000 2.137422 3.419823 3.400754 3.658831 4.076938 4.115623 2.869801 1.499127 2.137041 3.677579 2.885686 4.120010 3.415797 3.390372 4.110749 0.000000 2.606542 4.694061 4.753173 3.724101 3.822665 5.305893 3.076223 2.342126 3.262789 4.969986 4.107084 5.420225 3.503017 3.456049 4.388440 1.391998 0.000000 2.706471 3.629777 3.239730 2.862362 3.368675 4.239296 1.927373 2.397424 2.707752 2.861039 1.925783 3.373401 3.627294 3.237764 4.224725 1.431751 2.300984 0.000000 3.262854 3.511442 3.486041 4.958603 5.379660 4.395372 4.097074 2.341831 2.604758 3.786780 3.126407 3.919016 4.690649 4.746243 5.305133 1.391757 2.313558 2.301548 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8062,.2341,-1.3217;-2.1412,1.0361,-1.3648;-2.296,1.2315,-.4099;2.2911,1.3333,1.3152;3.0832,.9035,1.6623;-1.9743,1.8901,-1.7849;1.5714,.7016,1.4755;-.0132,-.3745,-1.2089;-.8603,.1973,-1.308;-2.2656,1.3381,1.3494;-1.5449,.7047,1.4984;-3.0446,.9298,1.7482;2.0582,1.112,-1.4006;2.2472,1.2832,-.4472;1.8543,1.9732,-1.7881;.0153,-1.2249,.0253;1.1879,-1.9748,.0083;.009,-.3898,1.1883;-1.1251,-2.0226,.0286; 1.0793589 0.8569963 0.7425857 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107194072463 -707.107194072 1 7.048353597890e+02 -2.804099578936e+03 8.291530894478e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.63D+01 1.31D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.54D+00 2.00D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.14D-02 2.70D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.18D-04 1.37D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 3.06D-07 6.49D-05. 34 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 4.37D-10 2.07D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 4.01D-13 8.80D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 4.53D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.960 0.021 67.698 0.067 -1.093 69.626 69.487 -0.017 64.702 0.022 -1.564 65.294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3722.900S Fri Apr 21 23:50:08 2023 -24.66038 -24.65146 -24.65143 -19.16857 -19.13831 -19.13827 -19.13573 -19.13572 -6.87426 -1.21210 -1.16854 -1.16696 -1.06858 -1.03226 -1.02860 -1.01782 -1.01504 -0.59616 -0.58718 -0.55239 -0.54624 -0.54469 -0.53907 -0.52959 -0.51378 -0.50253 -0.44344 -0.43735 -0.43101 -0.41647 -0.41371 -0.40883 -0.40257 -0.39280 -0.39002 -0.37963 -0.37620 -0.33894 -0.33767 -0.33266 -0.33251 -0.00589 0.02177 0.02737 0.03062 0.07540 0.08143 0.08213 0.10261 0.10758 0.13345 0.14118 0.14776 0.15808 0.15930 0.16232 0.16424 0.17610 0.17710 0.18540 0.19063 0.20624 0.21991 0.22188 0.23021 0.23338 0.24028 0.25452 0.25748 0.26359 0.27196 0.27552 0.27807 0.28954 0.29129 0.29470 0.29591 0.31564 0.32882 0.34612 0.34853 0.34988 0.35975 0.38858 0.39816 0.41509 0.41711 0.44590 0.46324 0.49028 0.49620 0.50352 0.51108 0.52065 0.52255 0.54890 0.55161 0.56554 0.58212 0.58778 0.61971 0.66609 0.67988 0.68373 0.73809 0.92048 0.93012 0.94836 0.96744 0.96889 0.97987 0.99237 1.00823 1.01039 1.01369 1.03873 1.07093 1.08687 1.09189 1.09397 1.10385 1.14380 1.21667 1.22280 1.25415 1.26239 1.29377 1.30903 1.31512 1.32583 1.32954 1.33312 1.34704 1.36335 1.36763 1.37971 1.38167 1.39272 1.40081 1.43917 1.44064 1.45210 1.46990 1.47326 1.50444 1.56511 1.57969 1.59186 1.60981 1.64276 1.64950 1.65022 1.72311 1.73696 1.74394 1.76837 1.82049 1.82329 1.95044 1.99757 2.00629 2.01166 2.01982 2.02856 2.03130 2.08643 2.19383 2.19481 2.25430 2.27572 2.31211 2.35235 2.36790 2.39571 2.39971 2.59900 2.60282 2.62181 2.63369 2.68524 2.69265 2.72539 2.74574 2.81459 2.88156 3.07912 3.07991 3.10013 3.11003 3.12312 3.16133 3.17428 3.18520 3.24534 3.24885 3.29249 3.29460 3.32249 3.33313 3.45066 3.62111 3.64562 3.69470 3.70801 3.75742 3.76837 3.79450 3.79938 3.80543 3.83604 3.83822 3.87291 3.87881 3.89095 3.90108 3.91290 3.92027 3.94580 3.97291 4.07856 4.23540 4.25505 4.37452 4.62801 4.64870 4.96984 4.99225 4.99942 5.00799 5.08742 5.34012 5.36360 5.37871 5.40070 5.52824 5.61460 5.61776 5.64627 5.64965 5.75773 6.30829 6.31936 6.31989 6.37947 6.40110 6.44048 6.51291 6.60670 6.61620 14.53269 49.85804 49.86644 49.88314 49.90972 49.94974 66.82478 66.82932 66.84242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.568072 -0.721220 0.422818 -0.654338 0.323114 0.323223 0.324140 -0.867073 0.569277 -0.657251 0.325347 0.324809 -0.720368 0.421934 0.323190 0.922179 -0.396652 -0.434517 -0.396684 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.024822 -0.007084 0.270276 -0.007095 0.024756 0.922179 -0.396652 -0.434517 -0.396684 -0.00000 -6.28524465e-02 2.80577608e+00 -1.09550876e-01 7.29595061e+01 2.13182300e-02 6.76982558e+01 6.71749913e-02 -1.09312179e+00 6.96259175e+01 -21.2017 -8.4229 -0.0014 -0.0012 -0.0009 20.1581 32.5739 37.8693 45.7895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5768 37.4561 45.3801 71.4066 95.7708 103.0028 135.4399 145.8674 210.3055 220.5347 244.0001 244.1085 247.6577 251.7477 319.4043 326.4670 344.9474 352.3255 381.8171 388.8234 449.1369 463.8125 497.2779 515.4133 524.6789 527.2903 542.4620 734.0274 781.1980 810.5560 902.7027 915.2848 988.2801 1059.7302 1159.7949 1353.0495 1598.1680 1600.8373 1616.7927 1619.5774 1715.7370 2518.0292 2671.3041 3363.1140 3365.1654 3702.0109 3713.4182 3815.3069 3815.9562 3830.9015 3832.2715 5.1646 6.3438 10.0971 4.6677 8.2510 9.8434 6.1756 7.4204 6.7087 6.1148 1.4021 6.0314 1.5348 1.6299 1.1197 1.1374 3.3028 1.5010 2.3464 1.2788 1.5228 1.8206 3.4285 2.4793 1.4830 1.6677 1.2543 12.4864 1.0248 1.0617 7.9087 1.1095 8.2942 6.0628 1.1246 1.1283 1.0800 1.0805 1.0702 1.0701 1.0605 1.1320 1.0538 1.0653 1.0652 1.0541 1.0529 1.0667 1.0668 1.0741 1.0750 0.0020 0.0052 0.0123 0.0140 0.0446 0.0615 0.0667 0.0930 0.1748 0.1752 0.0492 0.2118 0.0555 0.0609 0.0673 0.0714 0.2315 0.1098 0.2015 0.1139 0.1810 0.2308 0.4995 0.3881 0.2405 0.2732 0.2175 3.9638 0.3685 0.4110 3.7970 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.1071941 1.441E-9 5.556E-5 0.1348569 0.1510963 -706.9560978 -706.9551536 -707.0162574 2.8861643,2.7238907,-5.6100551,4.217747,7.0397782,-4.12664 C01 [X(B1F3H10O5)] 0.1432959 1.5909066 2.3101545 0.5074924 -0.1528787 0.3141707 -0.1585405 0.4813579 -0.3916037 0.3278561 -0.3969258 1.4515835 -1.1004455 0.0122708 0.0111957 0.0248324 -1.289256 0.0779743 0.0373844 0.0656047 -0.6331759 1.0772024 0.0322432 -0.0739317 0.0502891 0.4005351 -0.0453148 -0.0499052 -0.0473129 0.3659724 -1.0678628 0.0073633 0.1279482 0.0003272 -0.7011575 0.1093015 0.1141766 0.1165121 -0.8223754 0.4057423 -0.0527571 -0.0281658 -0.0280086 0.3306295 -0.0139055 -0.0422395 -0.0547923 0.392301 0.3964828 0.0347114 0.0259389 0.007731 0.4037289 -0.0436048 -0.0176186 -0.047982 0.3361281 0.4053076 -0.0314583 -0.0282028 -0.035738 0.4102108 -0.1417056 -0.0472504 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-0.7606293 -0.0467925 0.3336116 -0.0436333 -0.958482 -0.6180092 0.03212 -0.143286 0.0437094 -0.6666684 0.2164583 -0.133817 0.1985186 -1.2155567 69.7771165|0.0530361|71.5168329|1.2008461|-2.2732809|68.98973 -0.000020922 0.000039877 0.000060051 0.000028151 0.000009211 -0.000004358 0.000017619 0.000026432 -0.000024700 0.000039125 -0.000033545 0.000059037 -0.000004424 0.000048073 0.000042233 -0.000012399 -0.000028469 -0.000048913 0.000011472 -0.000002404 0.000046606 0.000115026 0.000014344 0.000055323 0.000020248 -0.000145562 -0.000117437 0.000029253 -0.000051429 -0.000032822 -0.000017251 0.000064812 0.000051302 0.000038585 0.000019044 0.000032953 -0.000055511 0.000024266 0.000011523 0.000027044 0.000040389 -0.000049570 0.000034241 -0.000029410 -0.000061653 -0.000177085 0.000068894 -0.000039539 -0.000081109 -0.000008152 0.000008249 0.000044792 -0.000023379 -0.000097737 -0.000036857 -0.000032993 0.000109452 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 563.0122815557 19 19 19 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) -0.0181021147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.054877 0.000000 3.383728 0.986916 0.000000 3.219636 5.188028 4.901752 0.000000 3.812714 6.039472 5.773818 0.965766 0.000000 3.269235 0.966198 1.558193 5.302259 6.199584 0.000000 2.937454 4.686496 4.335032 0.970945 1.536591 4.961399 0.000000 1.026952 2.557789 2.903174 3.820690 4.411937 3.050506 3.297826 0.000000 1.666954 1.532190 1.984260 4.254700 4.987204 2.081806 3.730358 1.026747 0.000000 4.217743 2.733773 1.762756 4.556801 5.375545 3.195845 3.891514 3.814586 3.215259 0.000000 3.701584 2.943332 2.117321 3.891456 4.635270 3.517038 3.116408 3.292410 2.932851 0.971014 0.000000 4.973645 3.243174 2.304058 5.368446 6.128515 3.814506 4.629753 4.431161 3.827285 0.965726 1.537005 0.000000 1.531169 4.200266 4.467086 2.734683 3.236530 4.124845 2.945783 2.556844 3.059903 5.129221 4.642447 5.998934 0.000000 1.985345 4.490063 4.543571 1.763613 2.300644 4.469727 2.119395 2.904750 3.402388 4.857526 4.301098 5.739997 0.986892 0.000000 2.083416 4.125745 4.435638 3.198491 3.815666 3.829559 3.514046 3.055343 3.279282 5.217382 4.895393 6.131392 0.966129 1.558344 0.000000 2.137422 3.419823 3.400754 3.658831 4.076938 4.115623 2.869801 1.499127 2.137041 3.677579 2.885686 4.120010 3.415797 3.390372 4.110749 0.000000 2.606542 4.694061 4.753173 3.724101 3.822665 5.305893 3.076223 2.342126 3.262789 4.969986 4.107084 5.420225 3.503017 3.456049 4.388440 1.391998 0.000000 2.706471 3.629777 3.239730 2.862362 3.368675 4.239296 1.927373 2.397424 2.707752 2.861039 1.925783 3.373401 3.627294 3.237764 4.224725 1.431751 2.300984 0.000000 3.262854 3.511442 3.486041 4.958603 5.379660 4.395372 4.097074 2.341831 2.604758 3.786780 3.126407 3.919016 4.690649 4.746243 5.305133 1.391757 2.313558 2.301548 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8062,.2341,-1.3217;-2.1412,1.0361,-1.3648;-2.296,1.2315,-.4099;2.2911,1.3333,1.3152;3.0832,.9035,1.6623;-1.9743,1.8901,-1.7849;1.5714,.7016,1.4755;-.0132,-.3745,-1.2089;-.8603,.1973,-1.308;-2.2656,1.3381,1.3494;-1.5449,.7047,1.4984;-3.0446,.9298,1.7482;2.0582,1.112,-1.4006;2.2472,1.2832,-.4472;1.8543,1.9732,-1.7881;.0153,-1.2249,.0253;1.1879,-1.9748,.0083;.009,-.3898,1.1883;-1.1251,-2.0226,.0286; 1.0793589 0.8569963 0.7425857 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107194072443 -707.107194072 1 7.048353624329e+02 -2.804099581305e+03 8.291530891729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT91.100S Fri Apr 21 23:50:20 2023 -24.66038 -24.65146 -24.65143 -19.16857 -19.13831 -19.13827 -19.13573 -19.13572 -6.87426 -1.21210 -1.16854 -1.16696 -1.06858 -1.03226 -1.02860 -1.01782 -1.01504 -0.59616 -0.58718 -0.55239 -0.54624 -0.54469 -0.53907 -0.52959 -0.51378 -0.50253 -0.44344 -0.43735 -0.43101 -0.41647 -0.41371 -0.40883 -0.40257 -0.39280 -0.39002 -0.37963 -0.37620 -0.33894 -0.33767 -0.33266 -0.33251 -0.00589 0.02177 0.02737 0.03062 0.07540 0.08143 0.08213 0.10261 0.10758 0.13345 0.14118 0.14776 0.15808 0.15930 0.16232 0.16424 0.17610 0.17710 0.18540 0.19063 0.20624 0.21991 0.22188 0.23021 0.23338 0.24028 0.25452 0.25748 0.26359 0.27196 0.27552 0.27807 0.28954 0.29129 0.29470 0.29591 0.31564 0.32882 0.34612 0.34853 0.34988 0.35975 0.38858 0.39816 0.41509 0.41711 0.44590 0.46324 0.49028 0.49620 0.50352 0.51108 0.52065 0.52255 0.54890 0.55161 0.56554 0.58212 0.58778 0.61971 0.66609 0.67988 0.68373 0.73809 0.92048 0.93012 0.94836 0.96744 0.96889 0.97987 0.99237 1.00823 1.01039 1.01369 1.03873 1.07093 1.08687 1.09189 1.09397 1.10385 1.14380 1.21667 1.22280 1.25415 1.26239 1.29377 1.30903 1.31512 1.32583 1.32954 1.33312 1.34704 1.36335 1.36763 1.37971 1.38167 1.39272 1.40081 1.43917 1.44064 1.45210 1.46990 1.47326 1.50444 1.56511 1.57969 1.59186 1.60981 1.64276 1.64950 1.65022 1.72311 1.73696 1.74394 1.76837 1.82049 1.82329 1.95044 1.99757 2.00629 2.01166 2.01982 2.02856 2.03130 2.08643 2.19383 2.19481 2.25430 2.27572 2.31211 2.35235 2.36790 2.39571 2.39971 2.59900 2.60282 2.62181 2.63369 2.68524 2.69265 2.72539 2.74574 2.81459 2.88156 3.07912 3.07991 3.10013 3.11003 3.12312 3.16133 3.17428 3.18520 3.24534 3.24885 3.29249 3.29460 3.32249 3.33313 3.45066 3.62111 3.64562 3.69470 3.70801 3.75742 3.76837 3.79450 3.79938 3.80543 3.83604 3.83822 3.87291 3.87881 3.89095 3.90108 3.91290 3.92027 3.94580 3.97291 4.07856 4.23540 4.25505 4.37452 4.62801 4.64870 4.96984 4.99225 4.99942 5.00799 5.08742 5.34012 5.36360 5.37871 5.40070 5.52824 5.61460 5.61776 5.64627 5.64965 5.75773 6.30829 6.31936 6.31989 6.37947 6.40110 6.44048 6.51291 6.60670 6.61620 14.53269 49.85804 49.86644 49.88314 49.90972 49.94974 66.82478 66.82932 66.84242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.568072 -0.721220 0.422818 -0.654338 0.323114 0.323223 0.324140 -0.867073 0.569277 -0.657251 0.325347 0.324809 -0.720368 0.421934 0.323190 0.922180 -0.396652 -0.434517 -0.396684 -0.00000 -0.1598 7.1316 -0.2785 7.1388 -47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940 5.5116 -8.9178 3.4062 -0.4356 0.0079 -11.5940 0.8823 28.0681 3.9011 -0.4640 15.1425 41.8822 -2.4084 9.8737 -31.6223 0.2111 -768.2297 -628.5141 -430.2956 -4.3866 -1.7492 -0.1893 -81.2358 -1.1840 -45.7497 -268.2155 -188.6458 -158.4055 -15.8196 0.3204 -3.5690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF17water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071941 RMSD=1.252e-09 Dipole=0.1432959,1.5909065,2.3101545 Quadrupole=2.8861639,2.7238904,-5.6100543,4.2177466,7.0397778,-4.126639 PG=C01 [X(B1F3H10O5)] 0 1.5804853981 -0.3628462522 0.3541214403 0 1.0298653161 2.5081865424 -0.532592421 0 0.0670919887 2.5852909104 -0.329796771 0 -0.6745319737 -1.4224508673 2.3932849428 0 -0.8585677262 -2.3651694815 2.4938657999 0 1.4902084856 2.9023844621 0.2198902901 0 -0.9906714336 -1.1981208176 1.5030789099 0 1.2908230505 -0.0358969106 -0.5753034387 0 1.2233178682 0.9884135536 -0.5543196924 0 -1.6460888096 2.3300005517 -0.0024660393 0 -1.6545396897 1.3681949386 -0.135609991 0 -2.2038046998 2.6854325418 -0.706204152 0 1.9308027765 -0.9058483657 1.7422517163 0 1.0398689637 -1.1248587601 2.1058821999 0 2.2830163331 -0.2074591707 2.3093522013 0 0.0742120269 -0.7225971937 -1.1190692048 0 0.3191842838 -2.0928022893 -1.1326318028 0 -1.0503970276 -0.4551020656 -0.274313239 0 -0.1777740012 -0.2157630426 -2.3905290052 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 563.0122815557 19 19 19 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) -0.0181021147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.054877 0.000000 3.383728 0.986916 0.000000 3.219636 5.188028 4.901752 0.000000 3.812714 6.039472 5.773818 0.965766 0.000000 3.269235 0.966198 1.558193 5.302259 6.199584 0.000000 2.937454 4.686496 4.335032 0.970945 1.536591 4.961399 0.000000 1.026952 2.557789 2.903174 3.820690 4.411937 3.050506 3.297826 0.000000 1.666954 1.532190 1.984260 4.254700 4.987204 2.081806 3.730358 1.026747 0.000000 4.217743 2.733773 1.762756 4.556801 5.375545 3.195845 3.891514 3.814586 3.215259 0.000000 3.701584 2.943332 2.117321 3.891456 4.635270 3.517038 3.116408 3.292410 2.932851 0.971014 0.000000 4.973645 3.243174 2.304058 5.368446 6.128515 3.814506 4.629753 4.431161 3.827285 0.965726 1.537005 0.000000 1.531169 4.200266 4.467086 2.734683 3.236530 4.124845 2.945783 2.556844 3.059903 5.129221 4.642447 5.998934 0.000000 1.985345 4.490063 4.543571 1.763613 2.300644 4.469727 2.119395 2.904750 3.402388 4.857526 4.301098 5.739997 0.986892 0.000000 2.083416 4.125745 4.435638 3.198491 3.815666 3.829559 3.514046 3.055343 3.279282 5.217382 4.895393 6.131392 0.966129 1.558344 0.000000 2.137422 3.419823 3.400754 3.658831 4.076938 4.115623 2.869801 1.499127 2.137041 3.677579 2.885686 4.120010 3.415797 3.390372 4.110749 0.000000 2.606542 4.694061 4.753173 3.724101 3.822665 5.305893 3.076223 2.342126 3.262789 4.969986 4.107084 5.420225 3.503017 3.456049 4.388440 1.391998 0.000000 2.706471 3.629777 3.239730 2.862362 3.368675 4.239296 1.927373 2.397424 2.707752 2.861039 1.925783 3.373401 3.627294 3.237764 4.224725 1.431751 2.300984 0.000000 3.262854 3.511442 3.486041 4.958603 5.379660 4.395372 4.097074 2.341831 2.604758 3.786780 3.126407 3.919016 4.690649 4.746243 5.305133 1.391757 2.313558 2.301548 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8062,.2341,-1.3217;-2.1412,1.0361,-1.3648;-2.296,1.2315,-.4099;2.2911,1.3333,1.3152;3.0832,.9035,1.6623;-1.9743,1.8901,-1.7849;1.5714,.7016,1.4755;-.0132,-.3745,-1.2089;-.8603,.1973,-1.308;-2.2656,1.3381,1.3494;-1.5449,.7047,1.4984;-3.0446,.9298,1.7482;2.0582,1.112,-1.4006;2.2472,1.2832,-.4472;1.8543,1.9732,-1.7881;.0153,-1.2249,.0253;1.1879,-1.9748,.0083;.009,-.3898,1.1883;-1.1251,-2.0226,.0286; 1.0793589 0.8569963 0.7425857 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107194072443 -707.107194072 1 7.048353624329e+02 -2.804099581305e+03 8.291530891729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9644 155.67 0.0024 0.000 40 42 -0.11299 40 43 0.18249 41 42 0.65141 -706.814506936 2 Singlet-A 7.9898 155.18 0.1270 0.000 40 42 0.65473 41 42 0.11414 41 43 0.18562 3 Singlet-A 8.1490 152.15 0.0969 0.000 38 43 0.13258 39 42 0.67063 39 44 0.10109 4 Singlet-A 8.1864 151.45 0.0176 0.000 38 42 0.67256 39 43 0.13655 5 Singlet-A 8.8850 139.54 0.0266 0.000 40 42 -0.16040 40 43 0.15723 40 45 0.10097 41 42 -0.13911 41 43 0.62264 6 Singlet-A 8.8898 139.47 0.0091 0.000 40 42 0.13701 40 43 0.61794 41 42 -0.17143 41 43 -0.15802 41 45 0.11796 7 Singlet-A 9.0367 137.20 0.0063 0.000 37 42 -0.30261 38 42 -0.15842 38 44 0.15664 39 43 0.52795 40 44 -0.19138 40 45 0.13230 8 Singlet-A 9.0760 136.61 0.0121 0.000 38 43 0.54268 39 42 -0.18157 39 44 0.19060 40 43 -0.10850 41 44 -0.20271 41 45 0.20319 9 Singlet-A 9.1519 135.47 0.0086 0.000 39 43 0.31430 40 44 0.48699 40 45 -0.31398 41 44 0.15582 10 Singlet-A 9.1622 135.32 0.0001 0.000 38 43 0.31803 40 44 -0.15865 40 45 0.10184 41 44 0.51208 41 45 -0.28734 11 Singlet-A 9.2151 134.54 0.0202 0.000 36 42 -0.10945 38 43 -0.20640 39 44 0.51584 39 45 -0.35140 41 45 -0.11244 12 Singlet-A 9.2273 134.37 0.0085 0.000 37 42 0.52714 38 44 -0.22989 39 43 0.28614 40 45 0.23830 13 Singlet-A 9.2491 134.05 0.0024 0.000 38 44 0.14435 38 45 -0.22393 40 44 0.37835 40 45 0.39970 41 44 0.18157 41 45 0.22578 14 Singlet-A 9.2510 134.02 0.0001 0.000 36 42 0.18935 38 43 -0.13502 40 43 -0.11730 40 44 -0.19617 40 45 -0.22659 41 44 0.34711 41 45 0.43859 15 Singlet-A 9.2680 133.78 0.0137 0.000 37 42 0.29940 38 44 0.44653 38 45 -0.35595 40 45 -0.20911 16 Singlet-A 9.3126 133.14 0.0027 0.000 36 42 0.63902 39 44 0.12552 41 45 -0.20937 17 Singlet-A 9.3448 132.68 0.0049 0.000 36 42 -0.11630 39 44 0.36763 39 45 0.57296 18 Singlet-A 9.3699 132.32 0.0093 0.000 37 42 0.13022 38 44 0.40195 38 45 0.53742 19 Singlet-A 9.5984 129.17 0.0071 0.000 35 42 0.66626 20 Singlet-A 9.6464 128.53 0.0086 0.000 33 43 0.10272 34 42 0.67082 PT3225.800S Fri Apr 21 23:57:04 2023 -24.66038 -24.65146 -24.65143 -19.16857 -19.13831 -19.13827 -19.13573 -19.13572 -6.87426 -1.21210 -1.16854 -1.16696 -1.06858 -1.03226 -1.02860 -1.01782 -1.01504 -0.59616 -0.58718 -0.55239 -0.54624 -0.54469 -0.53907 -0.52959 -0.51378 -0.50253 -0.44344 -0.43735 -0.43101 -0.41647 -0.41371 -0.40883 -0.40257 -0.39280 -0.39002 -0.37963 -0.37620 -0.33894 -0.33767 -0.33266 -0.33251 -0.00589 0.02177 0.02737 0.03062 0.07540 0.08143 0.08213 0.10261 0.10758 0.13345 0.14118 0.14776 0.15808 0.15930 0.16232 0.16424 0.17610 0.17710 0.18540 0.19063 0.20624 0.21991 0.22188 0.23021 0.23338 0.24028 0.25452 0.25748 0.26359 0.27196 0.27552 0.27807 0.28954 0.29129 0.29470 0.29591 0.31564 0.32882 0.34612 0.34853 0.34988 0.35975 0.38858 0.39816 0.41509 0.41711 0.44590 0.46324 0.49028 0.49620 0.50352 0.51108 0.52065 0.52255 0.54890 0.55161 0.56554 0.58212 0.58778 0.61971 0.66609 0.67988 0.68373 0.73809 0.92048 0.93012 0.94836 0.96744 0.96889 0.97987 0.99237 1.00823 1.01039 1.01369 1.03873 1.07093 1.08687 1.09189 1.09397 1.10385 1.14380 1.21667 1.22280 1.25415 1.26239 1.29377 1.30903 1.31512 1.32583 1.32954 1.33312 1.34704 1.36335 1.36763 1.37971 1.38167 1.39272 1.40081 1.43917 1.44064 1.45210 1.46990 1.47326 1.50444 1.56511 1.57969 1.59186 1.60981 1.64276 1.64950 1.65022 1.72311 1.73696 1.74394 1.76837 1.82049 1.82329 1.95044 1.99757 2.00629 2.01166 2.01982 2.02856 2.03130 2.08643 2.19383 2.19481 2.25430 2.27572 2.31211 2.35235 2.36790 2.39571 2.39971 2.59900 2.60282 2.62181 2.63369 2.68524 2.69265 2.72539 2.74574 2.81459 2.88156 3.07912 3.07991 3.10013 3.11003 3.12312 3.16133 3.17428 3.18520 3.24534 3.24885 3.29249 3.29460 3.32249 3.33313 3.45066 3.62111 3.64562 3.69470 3.70801 3.75742 3.76837 3.79450 3.79938 3.80543 3.83604 3.83822 3.87291 3.87881 3.89095 3.90108 3.91290 3.92027 3.94580 3.97291 4.07856 4.23540 4.25505 4.37452 4.62801 4.64870 4.96984 4.99225 4.99942 5.00799 5.08742 5.34012 5.36360 5.37871 5.40070 5.52824 5.61460 5.61776 5.64627 5.64965 5.75773 6.30829 6.31936 6.31989 6.37947 6.40110 6.44048 6.51291 6.60670 6.61620 14.53269 49.85804 49.86644 49.88314 49.90972 49.94974 66.82478 66.82932 66.84242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.568072 -0.721220 0.422818 -0.654338 0.323114 0.323223 0.324140 -0.867073 0.569277 -0.657251 0.325347 0.324809 -0.720368 0.421934 0.323190 0.922180 -0.396652 -0.434517 -0.396684 0.00000 -0.1598 7.1316 -0.2785 7.1388 -47.6006 -62.0300 -49.7059 -0.4356 0.0079 -11.5940 5.5116 -8.9178 3.4062 -0.4356 0.0079 -11.5940 0.8823 28.0681 3.9011 -0.4640 15.1425 41.8822 -2.4084 9.8737 -31.6223 0.2111 -768.2297 -628.5141 -430.2956 -4.3866 -1.7492 -0.1893 -81.2358 -1.1840 -45.7497 -268.2155 -188.6458 -158.4055 -15.8196 0.3204 -3.5690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071941 RMSD=1.252e-09 PG=C01 [X(B1F3H10O5)] 0 1.5804853981 -0.3628462522 0.3541214403 0 1.0298653161 2.5081865424 -0.532592421 0 0.0670919887 2.5852909104 -0.329796771 0 -0.6745319737 -1.4224508673 2.3932849428 0 -0.8585677262 -2.3651694815 2.4938657999 0 1.4902084856 2.9023844621 0.2198902901 0 -0.9906714336 -1.1981208176 1.5030789099 0 1.2908230505 -0.0358969106 -0.5753034387 0 1.2233178682 0.9884135536 -0.5543196924 0 -1.6460888096 2.3300005517 -0.0024660393 0 -1.6545396897 1.3681949386 -0.135609991 0 -2.2038046998 2.6854325418 -0.706204152 0 1.9308027765 -0.9058483657 1.7422517163 0 1.0398689637 -1.1248587601 2.1058821999 0 2.2830163331 -0.2074591707 2.3093522013 0 0.0742120269 -0.7225971937 -1.1190692048 0 0.3191842838 -2.0928022893 -1.1326318028 0 -1.0503970276 -0.4551020656 -0.274313239 0 -0.1777740012 -0.2157630426 -2.3905290052 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.5805,-.3628,.3541;1.0299,2.5082,-.5326;.0671,2.5853,-.3298;-.6745,-1.4225,2.3933;-.8586,-2.3652,2.4939;1.4902,2.9024,.2199;-.9907,-1.1981,1.5031;1.2908,-.0359,-.5753;1.2233,.9884,-.5543;-1.6461,2.33,-.0025;-1.6545,1.3682,-.1356;-2.2038,2.6854,-.7062;1.9308,-.9058,1.7423;1.0399,-1.1249,2.1059;2.283,-.2075,2.3094;.0742,-.7226,-1.1191;.3192,-2.0928,-1.1326;-1.0504,-.4551,-.2743;-.1778,-.2158,-2.3905; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF17 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 563.0122815557 19 19 19 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) -0.0181021147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.054877 0.000000 3.383728 0.986916 0.000000 3.219636 5.188028 4.901752 0.000000 3.812714 6.039472 5.773818 0.965766 0.000000 3.269235 0.966198 1.558193 5.302259 6.199584 0.000000 2.937454 4.686496 4.335032 0.970945 1.536591 4.961399 0.000000 1.026952 2.557789 2.903174 3.820690 4.411937 3.050506 3.297826 0.000000 1.666954 1.532190 1.984260 4.254700 4.987204 2.081806 3.730358 1.026747 0.000000 4.217743 2.733773 1.762756 4.556801 5.375545 3.195845 3.891514 3.814586 3.215259 0.000000 3.701584 2.943332 2.117321 3.891456 4.635270 3.517038 3.116408 3.292410 2.932851 0.971014 0.000000 4.973645 3.243174 2.304058 5.368446 6.128515 3.814506 4.629753 4.431161 3.827285 0.965726 1.537005 0.000000 1.531169 4.200266 4.467086 2.734683 3.236530 4.124845 2.945783 2.556844 3.059903 5.129221 4.642447 5.998934 0.000000 1.985345 4.490063 4.543571 1.763613 2.300644 4.469727 2.119395 2.904750 3.402388 4.857526 4.301098 5.739997 0.986892 0.000000 2.083416 4.125745 4.435638 3.198491 3.815666 3.829559 3.514046 3.055343 3.279282 5.217382 4.895393 6.131392 0.966129 1.558344 0.000000 2.137422 3.419823 3.400754 3.658831 4.076938 4.115623 2.869801 1.499127 2.137041 3.677579 2.885686 4.120010 3.415797 3.390372 4.110749 0.000000 2.606542 4.694061 4.753173 3.724101 3.822665 5.305893 3.076223 2.342126 3.262789 4.969986 4.107084 5.420225 3.503017 3.456049 4.388440 1.391998 0.000000 2.706471 3.629777 3.239730 2.862362 3.368675 4.239296 1.927373 2.397424 2.707752 2.861039 1.925783 3.373401 3.627294 3.237764 4.224725 1.431751 2.300984 0.000000 3.262854 3.511442 3.486041 4.958603 5.379660 4.395372 4.097074 2.341831 2.604758 3.786780 3.126407 3.919016 4.690649 4.746243 5.305133 1.391757 2.313558 2.301548 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:.8062,.2341,-1.3217;-2.1412,1.0361,-1.3648;-2.296,1.2315,-.4099;2.2911,1.3333,1.3152;3.0832,.9035,1.6623;-1.9743,1.8901,-1.7849;1.5714,.7016,1.4755;-.0132,-.3745,-1.2089;-.8603,.1973,-1.308;-2.2656,1.3381,1.3494;-1.5449,.7047,1.4984;-3.0446,.9298,1.7482;2.0582,1.112,-1.4006;2.2472,1.2832,-.4472;1.8543,1.9732,-1.7881;.0153,-1.2249,.0253;1.1879,-1.9748,.0083;.009,-.3898,1.1883;-1.1251,-2.0226,.0286; 1.0793589 0.8569963 0.7425857 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= 441 RedAO= T EigKep= 5.20D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111018889481 -707.143203869199 -0.032184979718 -707.143356883685 -0.000153014485 -707.143513018070 -0.000156134385 -707.143521996574 -0.000008978504 -707.143522760739 -0.000000764165 -707.143522792252 -0.000000031513 -707.143522800788 -0.000000008536 -707.143522800808 -0.000000000020 -707.143522800842 -0.000000000034 -707.143522801 10 7.047346317055e+02 -2.804300664556e+03 8.294185744234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1562S Sat Apr 22 00:00:21 2023 -24.65835 -24.64937 -24.64933 -19.16628 -19.13791 -19.13786 -19.13546 -19.13545 -6.86364 -1.20810 -1.16544 -1.16347 -1.06619 -1.03109 -1.02730 -1.01660 -1.01370 -0.59258 -0.58489 -0.55033 -0.54493 -0.54295 -0.53773 -0.52722 -0.51074 -0.49959 -0.44268 -0.43633 -0.42982 -0.41593 -0.41290 -0.40832 -0.40187 -0.39236 -0.38954 -0.37886 -0.37561 -0.33883 -0.33760 -0.33288 -0.33275 -0.00642 0.02106 0.02684 0.02950 0.07294 0.07882 0.07971 0.10132 0.10555 0.13098 0.13957 0.14521 0.15477 0.15561 0.15873 0.15958 0.17117 0.17574 0.17826 0.18427 0.19780 0.21557 0.21970 0.22532 0.23163 0.23638 0.24641 0.25024 0.25126 0.26332 0.26495 0.26590 0.28093 0.28188 0.29203 0.29264 0.30325 0.30506 0.33372 0.33673 0.33934 0.34436 0.37904 0.38548 0.39921 0.41109 0.41335 0.42866 0.43169 0.44265 0.46651 0.47469 0.49561 0.50002 0.51201 0.51551 0.52878 0.52993 0.54213 0.54392 0.55521 0.59159 0.59852 0.61391 0.62376 0.62702 0.64368 0.66456 0.66785 0.67645 0.70908 0.71189 0.73959 0.76494 0.76687 0.77235 0.80152 0.81105 0.82111 0.82495 0.83940 0.84004 0.84719 0.87631 0.88401 0.90543 0.92495 0.94281 0.95001 0.95846 0.97733 0.97823 0.98698 0.99548 1.00631 1.02579 1.03790 1.04800 1.05213 1.06345 1.08169 1.08260 1.09798 1.10590 1.11081 1.12400 1.14511 1.15318 1.15926 1.16941 1.18207 1.19224 1.21505 1.22111 1.24176 1.24947 1.25743 1.28624 1.28922 1.30192 1.31648 1.32344 1.33397 1.33494 1.34170 1.35957 1.36052 1.37997 1.38693 1.38906 1.39879 1.41913 1.43070 1.44028 1.45009 1.49030 1.50170 1.51311 1.52038 1.52612 1.54259 1.56243 1.58204 1.58606 1.59871 1.61302 1.63348 1.64114 1.64923 1.66080 1.66974 1.69069 1.70498 1.70844 1.75334 1.75576 1.79429 1.81546 1.84369 1.84903 1.86040 1.90386 1.99154 2.01878 2.03685 2.07772 2.10872 2.16109 2.17493 2.18755 2.21839 2.25769 2.29554 2.30030 2.34986 2.41352 2.50615 2.55996 2.61321 2.66641 2.67017 2.71504 2.72265 2.76281 2.77225 2.78359 2.79238 2.81101 2.81996 2.85264 2.88854 2.97579 3.08555 3.10286 3.12200 3.16618 3.16848 3.19821 3.25916 3.26274 3.29140 3.30975 3.31668 3.33725 3.35653 3.36028 3.38190 3.38750 3.44021 3.44669 3.46993 3.47960 3.48568 3.50939 3.51051 3.52637 3.53544 3.60792 3.65310 3.65533 3.71586 3.73768 3.76801 3.77263 3.83259 4.00943 4.02430 4.02962 4.03834 4.04065 4.13195 4.13824 4.17599 4.21033 4.21473 4.25771 4.27627 4.29722 4.33569 4.33950 4.41269 4.60873 4.61498 4.61727 4.62314 4.63355 4.64497 4.67313 4.68503 4.70218 4.70667 4.72069 4.76135 4.77883 4.78299 4.80147 4.81074 4.83978 4.84840 4.85478 4.88147 4.94197 4.95245 4.96869 4.98735 4.99946 5.03370 5.03701 5.05697 5.07478 5.07596 5.12188 5.13174 5.15033 5.16229 5.16545 5.19066 5.22757 5.25401 5.27996 5.29445 5.30043 5.31163 5.32431 5.35064 5.36096 5.39551 5.40137 5.43484 5.43536 5.44683 5.47197 5.48547 5.55607 5.56245 5.59636 5.60079 5.60907 5.61374 5.66144 5.68976 5.71487 5.71553 5.75063 5.75483 5.80150 5.80764 5.81711 5.89201 5.91982 6.07360 6.37515 6.45420 6.48139 6.48514 6.55073 6.59043 6.63734 6.64419 6.64431 6.65320 6.66699 6.70484 6.72787 6.75526 6.75587 6.79807 6.86000 6.89632 6.90871 6.93657 6.95026 6.95160 6.98020 6.99137 7.00054 7.04248 7.04537 7.08501 7.08603 7.12415 7.16794 7.22339 7.33651 7.36594 7.40240 7.43248 7.43610 7.63839 8.02875 8.04607 14.35814 14.35941 14.38018 14.38131 14.40164 14.41182 14.41204 14.42347 14.44096 14.44640 14.45621 14.46215 14.47050 14.47488 14.58210 14.66763 14.66927 14.67948 14.68091 14.77558 14.94751 15.04376 15.04433 15.07336 15.07641 15.99678 19.31682 19.34510 19.34775 19.35966 19.37721 19.38157 19.39611 19.40880 19.43816 19.45346 19.49286 19.56244 19.57094 19.61383 19.62713 49.99017 50.00264 50.01063 50.02710 50.10428 66.98056 67.05848 67.07545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.650528 -0.783298 0.491632 -0.700051 0.295815 0.291544 0.384058 -1.148496 0.651114 -0.705600 0.388404 0.297363 -0.781753 0.490689 0.291390 1.268959 -0.463427 -0.457834 -0.461038 -0.00000 -0.1585 7.1432 -0.3841 7.1552 -47.0857 -61.4484 -49.3575 -0.4126 0.0080 -11.1446 5.5449 -8.8179 3.2730 -0.4126 0.0080 -11.1446 0.8342 28.7480 2.7221 -0.4521 15.5150 40.4436 -2.3505 9.8915 -30.4558 0.1932 -764.0087 -623.9702 -429.9603 -4.1628 -1.6766 -0.1909 -78.1745 -1.2366 -45.2215 -266.0587 -186.7883 -157.2202 -14.2209 0.3398 -3.4551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1435228 RMSD=2.923e-09 Dipole=0.1841482,1.5997938,2.3089961 Quadrupole=2.7810781,2.6852944,-5.4663725,4.0218961,6.7849759,-4.131612 PG=C01 [X(B1F3H10O5)] 0 1.5804853981 -0.3628462522 0.3541214403 0 1.0298653161 2.5081865424 -0.532592421 0 0.0670919887 2.5852909104 -0.329796771 0 -0.6745319737 -1.4224508673 2.3932849428 0 -0.8585677262 -2.3651694815 2.4938657999 0 1.4902084856 2.9023844621 0.2198902901 0 -0.9906714336 -1.1981208176 1.5030789099 0 1.2908230505 -0.0358969106 -0.5753034387 0 1.2233178682 0.9884135536 -0.5543196924 0 -1.6460888096 2.3300005517 -0.0024660393 0 -1.6545396897 1.3681949386 -0.135609991 0 -2.2038046998 2.6854325418 -0.706204152 0 1.9308027765 -0.9058483657 1.7422517163 0 1.0398689637 -1.1248587601 2.1058821999 0 2.2830163331 -0.2074591707 2.3093522013 0 0.0742120269 -0.7225971937 -1.1190692048 0 0.3191842838 -2.0928022893 -1.1326318028 0 -1.0503970276 -0.4551020656 -0.274313239 0 -0.1777740012 -0.2157630426 -2.3905290052