Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 9Agua-BF3 CONF24 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3982,-1.7491,-.5694;.2702,-1.0796,.4669;.232,-2.9208,-.8774;-1.7371,-1.9398,-.1989;-.4053,-.8826,-1.8078;.5169,-.7554,-2.2455;-.8977,.0167,-1.7297;2.808,-1.1319,.0242;1.4383,2.1979,.6089;.4973,-.4102,2.5431;-1.6264,1.3114,-1.5125;-1.0488,1.9157,-1.0034;1.9039,-.5646,-2.7622;2.2075,-1.3502,-3.2231;-2.3567,1.1018,-.9095;2.476,-.4746,-1.9536;2.2477,1.7697,.969;2.8656,2.4739,1.1729;3.2036,-.4094,-.4709;2.9082,.3952,-.0029;.673,.3954,3.0385;1.3555,.8414,2.5158;-3.1225,.2407,.7088;-2.6842,-.6068,.5232;-4.0546,.0446,.8182;-1.4168,1.9645,2.2642;-.7429,1.3939,2.6969;-2.0905,1.3626,1.9108;-.1311,2.8393,.2406;-.2341,3.7902,.1588;-.6663,2.5559,1.0568; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212072/Gau-29679.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212072/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF24/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 6 7 13 11 19 17 29 21 12 15 29 14 16 19 18 20 20 22 27 24 25 28 27 28 31 30 31 1.4031 1.3656 1.4023 1.5115 1.7876 1.0287 1.0283 1.4924 1.5015 0.961 0.984 1.7349 0.9619 0.9788 0.97 1.8008 0.9601 0.9946 1.6529 0.9588 1.8083 0.9766 0.9685 1.766 0.972 0.9588 1.9413 0.9834 0.97 1.5397 0.9599 1.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 6 7 7 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 12 30 31 30 31 31 110.8699 108.9391 109.4978 112.5513 108.0118 106.8565 120.7457 114.5402 116.1925 110.7024 108.7439 105.6 104.7386 110.8163 105.3507 106.4045 106.7557 115.7521 115.929 104.5549 104.3577 109.2207 103.675 103.1417 101.5465 106.3667 112.4882 124.3568 106.0382 103.526 106.9314 164.3028 162.4255 114.708 118.776 101.7041 113.2327 98.2423 106.7481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 17 11 13 17 4 26 5 5 17 11 13 17 4 26 6 7 9 12 16 20 24 31 6 7 9 12 16 20 24 31 13 11 29 29 19 19 23 29 13 11 29 29 19 19 23 29 9 9 1 2 1 1 9 1 9 9 1 2 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.214 177.1008 172.6787 170.4366 175.4072 172.3829 173.8506 176.7051 183.7264 169.6906 189.9964 180.6273 184.1483 167.1248 182.2013 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 18 18 18 20 20 20 10 10 22 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 21 23 23 26 26 26 26 26 26 26 26 26 26 4 4 4 5 5 5 5 5 5 23 23 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 22 27 27 28 28 27 27 28 28 29 29 29 29 29 29 24 24 24 6 7 6 7 6 7 25 28 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 27 26 26 26 26 21 21 23 23 9 12 30 9 12 30 45.7027 169.0911 -72.506 68.7794 -62.3436 -52.0525 176.8245 -173.3778 55.4992 171.8875 -41.8955 76.6371 -34.5008 -55.3338 -166.4716 75.4127 -38.5521 -152.7418 93.2934 8.2281 152.5697 -96.6394 117.37 -98.2885 12.5024 44.4309 -65.1268 -71.2361 179.2061 -96.388 13.458 135.7446 -114.4094 146.3751 4.2275 -110.554 10.4061 -131.7415 113.4771 106.7702 -71.2037 35.9829 76.0583 -153.2174 92.3184 -20.0659 -97.5395 12.453 -6.4577 109.9795 -132.1023 -117.0798 -0.6427 117.2756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1093.9304134163 31 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= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00119 0.00244 0.00305 0.00370 0.00492 0.00546 0.00700 0.00730 0.00910 0.01146 0.01232 0.01442 0.01745 0.01795 0.02148 0.02359 0.02612 0.02863 0.02933 0.03222 0.03264 0.03629 0.03727 0.03863 0.04172 0.04668 0.04912 0.04954 0.05179 0.05649 0.05705 0.05889 0.06190 0.06600 0.06836 0.06970 0.07195 0.07455 0.07962 0.08373 0.08487 0.09128 0.09625 0.10101 0.10499 0.10682 0.10877 0.11063 0.11383 0.11938 0.12099 0.12557 0.13976 0.14486 0.14770 0.16148 0.16939 0.17084 0.18490 0.20481 0.22839 0.26330 0.30280 0.34211 0.39646 0.42790 0.43303 0.44391 0.46115 0.48492 0.49546 0.50167 0.51151 0.51304 0.51891 0.52757 0.53459 0.54077 0.54210 0.55375 0.55491 0.55636 0.55689 0.55844 0.55930 1.88281 -1.53420192e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.69820 2.58173 2.66061 2.85952 3.35187 1.92323 1.93255 2.91772 2.88635 1.82951 1.85945 3.36303 1.82962 1.84832 1.84101 3.48616 1.81796 1.87692 3.19184 1.81846 3.53109 1.84261 1.83655 3.35587 1.84436 1.81860 3.64784 1.86160 1.83658 3.02747 1.81893 1.90762 1.93262 1.89332 1.89804 1.98471 1.89132 1.86094 2.34967 2.01049 2.03327 1.93063 2.02802 1.87878 1.84458 2.06671 1.81564 1.87737 1.86558 2.06879 2.07446 1.76220 1.81413 2.02495 1.81942 1.89941 1.82967 1.86341 1.95657 2.16467 1.83790 1.78699 1.94549 2.85023 2.82132 1.90730 2.11406 1.81235 2.03543 1.64280 1.87416 3.00363 3.17757 2.96606 3.03154 2.85457 2.93299 2.89924 2.95508 3.11566 3.18866 2.96994 3.37642 3.19962 3.28329 2.94604 3.18468 1.11962 -3.00505 -0.92183 1.10002 -1.20406 -1.00197 2.97713 3.13834 0.83426 2.77989 -0.95698 1.41483 -0.64288 -0.94149 -2.99920 1.25667 -0.81438 -2.73738 1.47475 0.14697 2.69783 -1.67542 2.13185 -1.60047 0.30946 0.52310 -1.36560 -1.62257 2.77192 -1.49271 0.34212 2.39918 -2.04918 2.71847 0.21783 -1.86435 0.19183 -2.30881 1.89219 1.99508 -1.26980 0.66845 1.17398 -2.83099 1.67892 -0.35706 -1.36896 0.55578 -0.20685 1.70626 -2.49290 -2.12846 -0.21536 1.86867 -0.00005 0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00011 -0.00006 -0.00002 -0.00000 -0.00023 0.00003 0.00002 -0.00025 -0.00007 -0.00000 0.00003 -0.00024 0.00001 -0.00000 -0.00001 0.00008 -0.00000 0.00002 -0.00010 -0.00000 -0.00030 0.00001 0.00001 -0.00021 0.00001 0.00000 0.00012 0.00003 0.00000 -0.00023 0.00000 0.00004 -0.00001 0.00003 -0.00008 -0.00002 0.00007 0.00002 -0.00019 0.00009 -0.00001 -0.00016 0.00002 0.00011 -0.00004 0.00018 0.00014 0.00003 0.00003 0.00002 0.00005 -0.00003 0.00002 -0.00017 -0.00002 -0.00032 -0.00002 -0.00005 -0.00006 0.00012 0.00004 0.00012 0.00013 -0.00009 -0.00050 0.00016 -0.00009 -0.00023 0.00009 0.00005 -0.00001 -0.00013 -0.00010 -0.00004 -0.00010 0.00017 0.00013 0.00045 0.00020 0.00003 0.00001 0.00013 0.00011 -0.00002 -0.00004 -0.00007 -0.00002 -0.00041 -0.00042 -0.00033 -0.00018 -0.00002 -0.00016 -0.00000 -0.00019 -0.00002 0.00006 0.00008 0.00008 0.00005 0.00017 0.00014 0.00060 0.00034 0.00046 0.00020 -0.00006 0.00016 0.00017 0.00000 0.00023 0.00024 -0.00009 -0.00008 -0.00045 -0.00044 -0.00011 -0.00013 -0.00024 -0.00026 0.00008 -0.00016 0.00009 -0.00001 -0.00025 0.00000 -0.00037 -0.00095 -0.00111 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1.94571 2.85000 2.82050 1.90763 2.11387 1.81198 2.03555 1.64292 1.87412 3.00363 3.17729 2.96587 3.03139 2.85462 2.93320 2.90009 2.95525 3.11574 3.18871 2.97021 3.37645 3.19965 3.28320 2.94587 3.18467 1.11855 -3.00607 -0.92282 1.09992 -1.20409 -1.00209 2.97708 3.13822 0.83421 2.78051 -0.95646 1.41507 -0.64275 -0.94111 -2.99893 1.25718 -0.81418 -2.73695 1.47487 0.14675 2.69793 -1.67529 2.13182 -1.60019 0.30978 0.52294 -1.36582 -1.62325 2.77118 -1.49248 0.34246 2.39892 -2.04933 2.71884 0.21784 -1.86392 0.19166 -2.30933 1.89209 1.99469 -1.27011 0.66798 1.17296 -2.83211 1.67988 -0.35652 -1.36856 0.55668 -0.20731 1.70614 -2.49280 -2.12929 -0.21584 1.86840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.001150 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.670953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 6 7 13 11 19 17 29 21 12 15 29 14 16 19 18 20 20 22 27 24 25 28 27 28 31 30 31 1.4278 1.3662 1.4079 1.5132 1.7737 1.0177 1.0227 1.544 1.5274 0.9681 0.984 1.7796 0.9682 0.9781 0.9742 1.8448 0.962 0.9932 1.689 0.9623 1.8686 0.9751 0.9719 1.7758 0.976 0.9624 1.9304 0.9851 0.9719 1.6021 0.9625 1.0095 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 6 7 7 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 12 30 31 30 31 31 110.7312 108.4794 108.7496 113.7157 108.3645 106.6238 134.6264 115.1924 116.4979 110.6167 116.1967 107.6464 105.6864 118.4136 104.0283 107.5652 106.8901 118.5332 118.8575 100.9668 103.9421 116.0209 104.2449 108.8279 104.8323 106.7657 112.1034 124.0267 105.3038 102.3873 111.4682 163.3061 161.6496 109.2805 121.1267 103.8402 116.6213 94.1254 107.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 17 11 13 17 4 26 5 5 17 11 13 17 4 6 7 9 12 16 20 24 31 6 7 9 12 16 20 24 13 11 29 29 19 19 23 29 13 11 29 29 19 19 23 9 9 1 2 1 1 9 1 9 9 1 2 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.0612 169.9426 173.6945 163.5546 168.0478 166.114 169.3134 178.514 182.6965 170.165 193.4548 183.3246 188.1184 168.7954 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 18 18 18 20 20 20 10 10 22 24 25 28 31 27 31 27 27 27 28 28 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 21 23 23 26 26 26 26 26 26 26 26 26 4 4 4 5 5 5 5 5 5 23 23 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 22 27 27 28 28 27 27 28 28 29 29 29 29 29 24 24 24 6 7 6 7 6 7 25 28 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 27 26 26 26 26 21 21 23 23 9 12 30 9 12 64.1497 -172.1764 -52.8168 63.0267 -68.9876 -57.4087 170.577 179.8136 47.7993 159.2758 -54.8309 81.0638 -36.8342 -53.9437 -171.8417 72.0021 -46.6606 -156.8403 84.497 8.4207 154.5745 -95.9944 122.1459 -91.7003 17.7308 29.9715 -78.2432 -92.9661 158.8192 -85.5258 19.602 137.4629 -117.4093 155.7571 12.4808 -106.8196 10.9911 -132.2852 108.4144 114.3099 -72.7541 38.2991 67.264 -162.2039 96.1951 -20.4578 -78.4355 31.844 -11.8516 97.7613 -142.8324 -121.952 -12.3392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333259821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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3.563084 0.000000 4.522804 3.731906 5.776527 4.207240 4.909003 5.458495 4.386980 4.682467 3.186264 2.280526 3.973785 3.530527 6.357575 7.205588 3.632016 5.939188 3.515369 4.128909 5.149994 4.576796 1.775848 2.231986 3.229432 3.415287 3.993324 0.985117 0.000000 4.492338 4.180598 5.809332 3.820065 4.689029 5.424965 4.007408 5.482552 4.015739 3.307177 3.292407 3.086170 6.563550 7.423020 2.642039 6.372916 4.584604 5.276024 5.966061 5.482399 3.146627 3.610790 1.930355 2.469142 2.594507 0.971874 1.555759 0.000000 5.086368 4.552184 6.380381 5.213167 4.571210 4.787322 3.742339 4.765100 1.779639 4.040298 2.802071 1.844797 5.305688 6.265475 3.076386 5.026000 2.744576 3.249230 4.724212 3.967894 3.744970 3.350781 4.156936 4.526987 4.989358 2.600212 2.927434 3.067741 0.000000 5.997741 5.511739 7.293346 6.072844 5.385148 5.575157 4.500623 5.657081 2.421688 4.953466 3.374528 2.433330 6.017641 6.976893 3.627475 5.777150 3.393769 3.689869 5.533628 4.737034 4.576553 4.164785 4.745743 5.244090 5.487840 3.118876 3.608885 3.620305 0.962538 0.000000 4.969772 4.403394 6.309915 4.871771 4.708920 5.099234 3.898927 4.940467 2.246250 3.599837 2.963384 2.165698 5.820457 6.766092 2.920801 5.522143 3.075765 3.622238 5.080543 4.358919 3.223756 3.061699 3.542259 3.979996 4.347832 1.602070 2.052851 2.156583 1.009470 1.589353 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.1017,-.511;-1.0027,-.0471,-1.2303;-2.9435,-1.2363,-.9054;-.8794,-2.2747,-.6662;-1.6239,-.7652,.9642;-2.1403,.0724,1.2241;-.7109,-.7827,1.4248;-1.4767,1.8709,-1.0395;1.7591,2.3519,.4363;.6844,.3295,-2.1098;.6614,-.8901,2.0866;1.2559,-.1214,1.975;-2.7531,1.4531,1.5433;-3.7094,1.5498,1.5035;1.1267,-1.6439,1.6811;-2.3622,2.0547,.8564;1.3036,2.8797,-.2582;1.7615,3.7243,-.3128;-1.5035,2.6529,-.4694;-.5641,2.8612,-.3119;1.5559,.7423,-2.1965;1.4661,1.5905,-1.7308;1.6157,-2.8163,.2698;.7559,-2.7695,-.1897;1.8458,-3.7486,.3339;3.2352,-.5714,-.4849;2.7267,-.1831,-1.2339;2.8332,-1.4417,-.3257;2.5373,1.0758,1.4022;3.2429,1.2823,2.0233;2.919,.4479,.71; 0.5085990 0.4158759 0.3240263 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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 9.87179889e-01 6.54007182e-01 1.07743692e+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 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001193683 -0.000250990 -0.003628493 0.004658643 0.006147523 0.006704771 0.004810412 -0.006160646 -0.002774638 -0.006903633 0.001581230 0.002166245 -0.000092449 0.002193213 -0.002307766 -0.002927591 -0.000935120 0.001979726 0.001627450 -0.003218204 0.000228552 -0.001887447 -0.002788153 0.002582260 -0.001063920 0.001901022 -0.000644652 -0.000395127 -0.004352198 -0.003373111 -0.000169431 0.000183287 -0.001318907 0.000653706 0.001780538 0.000795152 -0.000337568 0.001180121 -0.000882144 0.001603471 -0.001674265 -0.002352192 -0.002621330 0.000088215 0.002224148 0.001513973 -0.000111442 0.000020782 -0.000322187 -0.004738923 0.001094232 0.002339974 0.002870762 0.000659779 0.001199031 0.000776633 -0.002251267 -0.000412932 0.001709272 0.002044985 -0.001456156 0.002148056 0.002687453 0.003337413 0.000925677 -0.002414023 0.002906319 0.005171546 -0.000458089 0.001431799 -0.004797050 -0.000974085 -0.003521028 -0.000680512 0.000756875 -0.000644327 0.001217138 0.000407951 0.000124170 -0.001046153 0.001674779 -0.002652511 -0.002011415 -0.000597633 0.000513930 -0.001262718 -0.001892257 -0.000034640 0.003160587 -0.000551966 -0.000084332 0.000992967 0.000393533 0.006903633 0.002452843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99393095317 -1012.99393142278 -0.000000469604 -1012.99393140960 0.000000013176 -1012.99393143564 -0.000000026042 -1012.99393143576 -0.000000000123 -1012.99393143575 0.000000000010 -1012.99393144 6 1.009879102600e+03 -4.579495994662e+03 1.467742853168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT29536.800S Fri Sep 30 00:11:26 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.850762 -0.398440 -0.309538 -0.371364 -0.882195 0.540737 0.547714 0.255297 0.395582 0.280773 -0.676675 0.385960 -0.707461 0.280213 0.326179 0.432832 -0.726351 0.293048 -0.610621 0.392614 -0.583958 0.326602 -0.665594 0.293956 0.310983 -0.691999 0.401262 0.359902 -0.765540 0.298453 0.416868 -0.00000 -24.66083 -24.65952 -24.64167 -19.17577 -19.16805 -19.16068 -19.15863 -19.14864 -19.14651 -19.13218 -19.12732 -19.12596 -6.87638 -1.21325 -1.17279 -1.16473 -1.07704 -1.05860 -1.05473 -1.04468 -1.03873 -1.03144 -1.02155 -1.01818 -1.00786 -0.60607 -0.60152 -0.58415 -0.58005 -0.56746 -0.56397 -0.55586 -0.55270 -0.54375 -0.53822 -0.53144 -0.51490 -0.50471 -0.46390 -0.45353 -0.44901 -0.43586 -0.43045 -0.42598 -0.42111 -0.41374 -0.40893 -0.40550 -0.39495 -0.38951 -0.38280 -0.37806 -0.37340 -0.36166 -0.35958 -0.35236 -0.34887 -0.34449 -0.33330 -0.32916 -0.31695 -0.02284 -0.00093 0.00826 0.02384 0.03879 0.05054 0.06120 0.07054 0.07613 0.08661 0.09622 0.09755 0.10906 0.11279 0.11332 0.12535 0.13636 0.13984 0.14890 0.15047 0.15903 0.16154 0.16450 0.17420 0.17495 0.18302 0.18456 0.19263 0.19779 0.20214 0.20733 0.21606 0.21964 0.22392 0.22827 0.23058 0.23343 0.23734 0.23926 0.24866 0.25677 0.26322 0.26467 0.26867 0.27044 0.27145 0.27867 0.28264 0.29241 0.29512 0.30033 0.30257 0.30813 0.31160 0.31665 0.32375 0.33939 0.34330 0.35801 0.37041 0.37969 0.38578 0.39990 0.40372 0.41127 0.42993 0.43312 0.44723 0.44800 0.46867 0.48297 0.49259 0.50207 0.50663 0.51496 0.51848 0.52030 0.53144 0.54086 0.55671 0.56192 0.56305 0.57146 0.57364 0.58315 0.60215 0.61340 0.61840 0.63146 0.63822 0.65977 0.67343 0.67573 0.67786 0.71455 0.77611 0.91818 0.92224 0.93261 0.94530 0.95541 0.96426 0.96842 0.98058 0.98564 0.98864 1.00273 1.00836 1.01820 1.02147 1.02837 1.03643 1.03903 1.05090 1.05412 1.06322 1.07514 1.08017 1.08371 1.09530 1.11076 1.11738 1.12280 1.14300 1.17913 1.21038 1.22553 1.23419 1.24462 1.25742 1.27021 1.28241 1.30105 1.30742 1.31770 1.32083 1.32920 1.34283 1.34564 1.35342 1.36187 1.37043 1.39177 1.39652 1.40193 1.40859 1.41526 1.42860 1.43208 1.43759 1.44016 1.46620 1.48454 1.48737 1.50127 1.51081 1.51727 1.52655 1.53889 1.54566 1.55371 1.55946 1.57595 1.59355 1.59467 1.61091 1.62296 1.62903 1.66774 1.68282 1.69309 1.70715 1.73115 1.74397 1.74573 1.76466 1.77847 1.79910 1.82052 1.84135 1.87511 1.96614 2.00078 2.00387 2.00564 2.00773 2.02326 2.07792 2.09778 2.13304 2.15605 2.19254 2.23436 2.23898 2.24325 2.25534 2.26930 2.29227 2.31076 2.31542 2.32842 2.35712 2.37356 2.38915 2.41666 2.43334 2.47608 2.49937 2.54209 2.55895 2.59045 2.62498 2.64388 2.65257 2.67246 2.67405 2.70210 2.72407 2.77691 2.78846 2.80062 2.80676 2.84673 2.88002 3.04121 3.06308 3.07199 3.08850 3.10295 3.10883 3.11250 3.12004 3.12685 3.13211 3.14379 3.15727 3.16410 3.18735 3.20325 3.21928 3.22863 3.26741 3.27266 3.28398 3.30035 3.31013 3.31880 3.32480 3.32928 3.36732 3.44783 3.63920 3.65136 3.67215 3.68786 3.69685 3.71108 3.72082 3.75699 3.77992 3.79051 3.79529 3.80667 3.80793 3.82602 3.83452 3.86257 3.87479 3.88225 3.88757 3.89551 3.90358 3.91419 3.92112 3.92471 3.93247 3.95228 3.97948 4.07823 4.24146 4.26208 4.39556 4.65532 4.66701 4.96398 4.97466 4.98557 4.98962 4.99710 5.00548 5.03570 5.05174 5.06950 5.31784 5.35602 5.37673 5.38459 5.39010 5.44735 5.45786 5.49333 5.53214 5.62845 5.62952 5.63023 5.64818 5.65771 5.67047 5.69173 5.71383 5.78259 6.32593 6.33385 6.37084 6.39962 6.42857 6.46619 6.52326 6.66083 6.67211 14.55079 49.86080 49.86607 49.87973 49.88774 49.90821 49.92329 49.92512 49.93491 49.95292 66.83030 66.83904 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939516 -0.459700 -0.296940 -0.409085 -0.875846 0.527413 0.569866 0.253050 0.385217 0.306133 -0.699210 0.386716 -0.683857 0.284034 0.336477 0.395083 -0.718540 0.297568 -0.587327 0.375296 -0.612634 0.325755 -0.672942 0.301364 0.317331 -0.674619 0.373401 0.356856 -0.760513 0.307343 0.412792 -0.00000 1.31362105e+00 5.57733519e-01 1.32573629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3389 1.4176 3.3697 4.9510 -78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672 -0.9755 13.0985 -12.1230 -1.7409 4.5119 1.3672 -29.4183 -25.1343 1.0072 69.4265 41.1459 57.4789 4.2430 1.5553 7.6400 5.3243 -1892.0537 -1139.6645 -868.1485 -30.7283 34.2985 29.1133 -14.6108 81.6467 37.4944 -485.3909 -430.8176 -392.3139 34.8475 -3.6523 14.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9939314 5.086E-9 2.081E-5 8.6412285,0.8355366,-9.4767651,3.2451641,-2.2147977,2.0579446 C01[X(B1F3H18O9)] -0.1933343 1.9117943 -0.3192303 0.000069920 0.000019262 0.000065856 -0.000039875 -0.000017182 -0.000027582 0.000006347 -0.000014720 -0.000014273 -0.000032413 0.000004064 0.000000728 -0.000029130 0.000047066 -0.000036020 0.000037947 -0.000003409 0.000005015 -0.000005780 -0.000029112 0.000004176 -0.000002415 0.000002200 -0.000000497 0.000010370 0.000006306 0.000006664 0.000002160 -0.000006067 -0.000001827 0.000018899 0.000005774 0.000000403 -0.000004170 0.000010470 0.000002670 -0.000020082 -0.000023865 -0.000016681 0.000011805 0.000010952 -0.000002029 -0.000013051 -0.000006639 0.000007915 0.000008724 0.000001323 0.000022348 0.000025597 -0.000009226 -0.000015390 -0.000018101 0.000012935 0.000009509 -0.000008915 -0.000002141 -0.000021673 -0.000009456 0.000002466 0.000016101 -0.000010440 -0.000000562 -0.000003424 0.000005368 -0.000002525 0.000003831 0.000011923 0.000003503 -0.000014993 0.000012797 -0.000009960 0.000001196 -0.000003628 0.000000986 0.000000947 0.000050271 -0.000030081 -0.000049708 -0.000011347 0.000004732 0.000017073 -0.000050545 0.000030676 0.000037621 -0.000009318 -0.000005596 -0.000030777 0.000007093 0.000001464 0.000004737 -0.000010557 -0.000003093 0.000028084 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3668,-1.9353,-.5377;.5472,-1.4318,.4368;.0167,-3.1748,-.9656;-1.6644,-1.901,.0078;-.3727,-1.0007,-1.7278;.5132,-.9241,-2.2228;-.7836,-.076,-1.5797;2.4295,-.9413,.0414;1.5064,2.463,.7035;.5282,-.4913,2.1329;-1.4696,1.2663,-1.3337;-.9319,1.9506,-.8872;1.9187,-.6773,-2.8124;2.3284,-1.3785,-3.3281;-2.231,1.1057,-.7475;2.4897,-.5187,-2.0153;2.2873,1.954,1.0187;2.9277,2.5958,1.3413;3.0392,-.3528,-.4268;2.8913,.5171,-.0117;.6423,.2761,2.7122;1.3556,.7872,2.2943;-3.1747,.2619,.6678;-2.7544,-.611,.5499;-4.1225,.1073,.7315;-1.4761,1.9432,2.2552;-.7949,1.3111,2.5822;-2.1804,1.3893,1.8788;-.1266,3.0692,.3389;-.2971,4.0113,.2403;-.6845,2.7413,1.1137; Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 9Agua-BF3 CONF24 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3668,-1.9353,-.5377;.5472,-1.4318,.4368;.0167,-3.1748,-.9656;-1.6644,-1.901,.0078;-.3727,-1.0007,-1.7278;.5132,-.9241,-2.2228;-.7836,-.076,-1.5797;2.4295,-.9413,.0414;1.5064,2.463,.7035;.5282,-.4913,2.1329;-1.4696,1.2663,-1.3337;-.9319,1.9506,-.8872;1.9187,-.6773,-2.8124;2.3284,-1.3785,-3.3281;-2.231,1.1057,-.7475;2.4897,-.5187,-2.0153;2.2873,1.954,1.0187;2.9277,2.5958,1.3413;3.0392,-.3528,-.4268;2.8913,.5171,-.0117;.6423,.2761,2.7122;1.3556,.7872,2.2943;-3.1747,.2619,.6678;-2.7544,-.611,.5499;-4.1225,.1073,.7315;-1.4761,1.9432,2.2552;-.7949,1.3111,2.5822;-2.1804,1.3893,1.8788;-.1266,3.0692,.3389;-.2971,4.0113,.2403;-.6845,2.7413,1.1137; Optimization 9Agua-BF3 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF24/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 6 7 13 11 19 17 29 21 12 15 29 14 16 19 18 20 20 22 27 24 25 28 27 28 31 30 31 1.4278 1.3662 1.4079 1.5132 1.7737 1.0177 1.0227 1.544 1.5274 0.9681 0.984 1.7796 0.9682 0.9781 0.9742 1.8448 0.962 0.9932 1.689 0.9623 1.8686 0.9751 0.9719 1.7758 0.976 0.9624 1.9304 0.9851 0.9719 1.6021 0.9625 1.0095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 6 7 7 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 12 30 31 30 31 31 110.7312 108.4794 108.7496 113.7157 108.3645 106.6238 134.6264 115.1924 116.4979 110.6167 116.1967 107.6464 105.6864 118.4136 104.0283 107.5652 106.8901 118.5332 118.8575 100.9668 103.9421 116.0209 104.2449 108.8279 104.8323 106.7657 112.1034 124.0267 105.3038 102.3873 111.4682 163.3061 161.6496 109.2805 121.1267 103.8402 116.6213 94.1254 107.3816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 17 11 13 17 4 26 5 5 17 11 13 17 4 26 6 7 9 12 16 20 24 31 6 7 9 12 16 20 24 31 13 11 29 29 19 19 23 29 13 11 29 29 19 19 23 29 9 9 1 2 1 1 9 1 9 9 1 2 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0612 169.9426 173.6945 163.5546 168.0478 166.114 169.3134 178.514 182.6965 170.165 193.4548 183.3246 188.1184 168.7954 182.4687 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 9 9 18 18 18 18 18 20 20 20 10 10 22 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 21 23 23 26 26 26 26 26 26 26 26 26 26 4 4 4 5 5 5 5 5 5 23 23 11 11 11 11 13 13 13 13 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 22 27 27 28 28 27 27 28 28 29 29 29 29 29 29 24 24 24 6 7 6 7 6 7 25 28 12 15 12 15 14 16 14 16 9 30 31 9 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 27 26 26 26 26 21 21 23 23 9 12 30 9 12 30 64.1497 -172.1764 -52.8168 63.0267 -68.9876 -57.4087 170.577 179.8136 47.7993 159.2758 -54.8309 81.0638 -36.8342 -53.9437 -171.8417 72.0021 -46.6606 -156.8403 84.497 8.4207 154.5745 -95.9944 122.1459 -91.7003 17.7308 29.9715 -78.2432 -92.9661 158.8192 -85.5258 19.602 137.4629 -117.4093 155.7571 12.4808 -106.8196 10.9911 -132.2852 108.4144 114.3099 -72.7541 38.2991 67.264 -162.2039 96.1951 -20.4578 -78.4355 31.844 -11.8516 97.7613 -142.8324 -121.952 -12.3392 107.0671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00068 0.00091 0.00120 0.00169 0.00261 0.00303 0.00347 0.00410 0.00421 0.00481 0.00604 0.00693 0.00740 0.00823 0.00844 0.00890 0.00953 0.01064 0.01143 0.01187 0.01222 0.01338 0.01383 0.01440 0.01501 0.01504 0.01552 0.01696 0.01742 0.01777 0.01886 0.01984 0.02174 0.02442 0.02455 0.02625 0.02783 0.02897 0.03136 0.03379 0.03518 0.03714 0.04266 0.04379 0.04904 0.05279 0.05338 0.05761 0.06633 0.07127 0.07968 0.08140 0.08685 0.08859 0.09389 0.09728 0.11067 0.11683 0.12770 0.13131 0.19680 0.21614 0.24581 0.28771 0.30489 0.32038 0.34563 0.38848 0.39744 0.41820 0.43590 0.45619 0.46849 0.47115 0.47728 0.48337 0.49123 0.49503 0.50548 0.51162 0.51631 0.53791 0.53973 0.54030 0.54033 0.80946 Angle between quadratic step and forces= 73.94 degrees. 1 2 3 0.00119372 0.00001125 0.00000000 0.00001518 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.69820 2.58173 2.66061 2.85952 3.35187 1.92323 1.93255 2.91772 2.88635 1.82951 1.85945 3.36303 1.82962 1.84832 1.84101 3.48616 1.81796 1.87692 3.19184 1.81846 3.53109 1.84261 1.83655 3.35587 1.84436 1.81860 3.64784 1.86160 1.83658 3.02747 1.81893 1.90762 1.93262 1.89332 1.89804 1.98471 1.89132 1.86094 2.34967 2.01049 2.03327 1.93063 2.02802 1.87878 1.84458 2.06671 1.81564 1.87737 1.86558 2.06879 2.07446 1.76220 1.81413 2.02495 1.81942 1.89941 1.82967 1.86341 1.95657 2.16467 1.83790 1.78699 1.94549 2.85023 2.82132 1.90730 2.11406 1.81235 2.03543 1.64280 1.87416 3.00363 3.17757 2.96606 3.03154 2.85457 2.93299 2.89924 2.95508 3.11566 3.18866 2.96994 3.37642 3.19962 3.28329 2.94604 3.18468 1.11962 -3.00505 -0.92183 1.10002 -1.20406 -1.00197 2.97713 3.13834 0.83426 2.77989 -0.95698 1.41483 -0.64288 -0.94149 -2.99920 1.25667 -0.81438 -2.73738 1.47475 0.14697 2.69783 -1.67542 2.13185 -1.60047 0.30946 0.52310 -1.36560 -1.62257 2.77192 -1.49271 0.34212 2.39918 -2.04918 2.71847 0.21783 -1.86435 0.19183 -2.30881 1.89219 1.99508 -1.26980 0.66845 1.17398 -2.83099 1.67892 -0.35706 -1.36896 0.55578 -0.20685 1.70626 -2.49290 -2.12846 -0.21536 1.86867 -0.00005 0.00002 0.00003 0.00003 -0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00004 0.00012 0.00017 0.00002 0.00011 -0.00011 -0.00039 0.00034 -0.00000 0.00000 0.00025 0.00000 0.00000 0.00005 -0.00050 -0.00002 0.00006 -0.00066 -0.00000 -0.00054 0.00002 -0.00001 -0.00023 0.00004 0.00002 0.00233 -0.00002 -0.00007 -0.00051 0.00000 0.00006 0.00007 -0.00003 0.00009 0.00003 -0.00006 -0.00011 -0.00100 -0.00010 -0.00041 0.00024 0.00032 0.00006 -0.00002 0.00110 -0.00023 0.00009 -0.00015 -0.00117 0.00228 0.00008 0.00012 0.00142 0.00007 0.00032 -0.00001 -0.00021 0.00103 0.00045 0.00026 0.00074 0.00134 -0.00031 -0.00395 0.00085 -0.00085 -0.00047 0.00040 0.00008 0.00001 -0.00001 -0.00026 0.00021 -0.00032 -0.00026 -0.00050 0.00199 0.00018 0.00029 0.00040 0.00019 -0.00007 -0.00027 -0.00052 -0.00144 0.00018 -0.00334 -0.00324 -0.00337 0.00038 0.00056 0.00028 0.00046 0.00033 0.00051 -0.00031 0.00183 0.00094 0.00084 0.00141 0.00131 0.00010 -0.00051 -0.00032 -0.00094 -0.00154 -0.00127 -0.00112 -0.00139 -0.00111 -0.00097 -0.00044 -0.00095 -0.00157 -0.00209 0.00049 0.00087 -0.00062 -0.00023 0.00230 0.00158 0.00244 0.00052 -0.00019 0.00066 0.00037 -0.00200 -0.00179 -0.00748 -0.00605 0.00507 0.00318 0.00607 0.00765 -0.00191 -0.00103 -0.00047 -0.00297 -0.00209 -0.00153 -0.00022 0.00004 0.00012 0.00017 0.00001 0.00011 -0.00011 -0.00039 0.00034 -0.00000 0.00000 0.00025 0.00000 0.00000 0.00005 -0.00050 -0.00002 0.00006 -0.00066 -0.00000 -0.00054 0.00002 -0.00001 -0.00023 0.00004 0.00002 0.00233 -0.00002 -0.00007 -0.00051 0.00000 0.00006 0.00007 -0.00003 0.00008 0.00003 -0.00006 -0.00010 -0.00100 -0.00010 -0.00041 0.00025 0.00032 0.00006 -0.00002 0.00111 -0.00023 0.00009 -0.00015 -0.00117 0.00228 0.00008 0.00012 0.00142 0.00007 0.00032 -0.00001 -0.00021 0.00103 0.00045 0.00026 0.00074 0.00134 -0.00031 -0.00395 0.00085 -0.00085 -0.00047 0.00040 0.00008 0.00001 -0.00001 -0.00026 0.00021 -0.00033 -0.00026 -0.00050 0.00199 0.00018 0.00029 0.00039 0.00019 -0.00007 -0.00027 -0.00053 -0.00145 0.00017 -0.00334 -0.00324 -0.00337 0.00038 0.00056 0.00028 0.00046 0.00033 0.00051 -0.00031 0.00184 0.00094 0.00084 0.00141 0.00131 0.00010 -0.00051 -0.00032 -0.00094 -0.00154 -0.00127 -0.00112 -0.00139 -0.00111 -0.00097 -0.00044 -0.00095 -0.00157 -0.00209 0.00049 0.00087 -0.00062 -0.00023 0.00230 0.00158 0.00244 0.00052 -0.00019 0.00066 0.00037 -0.00200 -0.00179 -0.00749 -0.00605 0.00507 0.00318 0.00607 0.00765 -0.00191 -0.00103 -0.00047 -0.00297 -0.00209 -0.00154 2.69798 2.58177 2.66073 2.85970 3.35189 1.92334 1.93244 2.91733 2.88668 1.82951 1.85945 3.36328 1.82962 1.84832 1.84107 3.48566 1.81794 1.87698 3.19117 1.81846 3.53055 1.84263 1.83654 3.35563 1.84440 1.81861 3.65018 1.86158 1.83651 3.02696 1.81893 1.90769 1.93270 1.89329 1.89812 1.98475 1.89125 1.86083 2.34867 2.01038 2.03286 1.93087 2.02834 1.87884 1.84455 2.06781 1.81541 1.87746 1.86543 2.06763 2.07673 1.76228 1.81425 2.02637 1.81949 1.89972 1.82965 1.86321 1.95761 2.16512 1.83816 1.78774 1.94682 2.84992 2.81736 1.90815 2.11321 1.81189 2.03583 1.64288 1.87417 3.00363 3.17731 2.96627 3.03121 2.85431 2.93249 2.90123 2.95526 3.11594 3.18905 2.97013 3.37635 3.19934 3.28276 2.94458 3.18485 1.11628 -3.00829 -0.92520 1.10041 -1.20350 -1.00169 2.97759 3.13867 0.83477 2.77958 -0.95515 1.41577 -0.64204 -0.94008 -2.99789 1.25678 -0.81489 -2.73771 1.47381 0.14542 2.69657 -1.67654 2.13046 -1.60158 0.30849 0.52266 -1.36655 -1.62414 2.76983 -1.49222 0.34299 2.39856 -2.04941 2.72077 0.21941 -1.86192 0.19235 -2.30900 1.89285 1.99546 -1.27179 0.66666 1.16649 -2.83704 1.68399 -0.35387 -1.36289 0.56343 -0.20876 1.70523 -2.49337 -2.13144 -0.21745 1.86713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.004726 0.001195 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.585594e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1088.9133351249 31 31 31 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) -0.0332276655 0.000000 1.427828 0.000000 1.366195 2.299176 0.000000 1.407936 2.301163 2.322938 0.000000 1.513195 2.391112 2.336431 2.343298 0.000000 2.153272 2.707830 2.625317 3.266751 1.017729 0.000000 2.171744 2.770473 3.258804 2.574202 1.022663 1.677669 0.000000 3.023736 1.984929 3.438606 4.204995 3.314473 2.966299 3.701433 0.000000 4.939120 4.020025 6.065453 5.438973 4.630302 4.585041 4.111439 3.588848 0.000000 3.165226 1.939536 4.130849 3.363201 3.997022 4.377210 3.959424 2.862160 3.424567 0.000000 3.478467 3.805466 4.697589 3.445135 2.549085 3.085468 1.527389 4.686904 3.799851 4.370050 0.000000 3.942269 3.921884 5.212962 4.021453 3.119189 3.483685 2.146757 4.530368 2.956093 4.149197 0.978087 0.000000 3.461302 3.606597 3.642169 4.721148 2.555682 1.543993 3.030408 2.911133 4.732165 5.140460 4.176699 4.328733 0.000000 3.919293 4.165355 3.761886 5.229088 3.162220 2.173238 3.799692 3.399281 5.629144 5.818166 5.039584 5.260235 0.962023 0.000000 3.573100 3.944641 4.839671 3.151491 2.975137 3.718569 2.045528 5.151039 4.232752 4.296596 0.974223 1.555964 4.966209 5.798200 0.000000 3.514271 3.258834 3.777854 4.822872 2.916907 2.028266 3.331686 2.100558 4.153296 4.588720 4.396246 4.367764 0.993222 1.577563 5.150876 0.000000 4.959242 3.851028 5.949616 5.612413 4.832137 4.683891 4.505939 3.059150 0.983979 3.211745 4.485655 3.741133 4.662345 5.477487 4.924907 3.919326 0.000000 5.908945 4.765112 6.862597 6.564034 5.766003 5.560803 5.426282 3.801201 1.563461 3.989239 5.315929 4.503234 5.383744 6.161022 5.761582 4.599920 0.962286 0.000000 3.757360 2.849561 4.170049 4.970842 3.708524 3.151574 4.002400 0.968138 3.399352 3.588363 4.875716 4.613751 2.655521 3.158338 5.477684 1.689047 2.824219 3.439880 0.000000 4.111759 3.081252 4.775250 5.157702 3.987777 3.552649 4.039226 1.530667 2.493249 3.346723 4.618062 4.175948 3.196300 3.861187 5.208310 2.290994 1.868572 2.480565 0.975068 0.000000 4.058377 2.846620 5.081941 4.168267 4.730075 5.080466 4.536247 3.436438 3.092519 0.968191 4.670039 4.270560 5.749689 6.485814 4.573166 5.137496 2.896391 3.533128 3.999187 3.540566 0.000000 4.289393 3.004595 5.302523 4.644842 4.728689 4.903296 4.508775 3.035892 2.315506 1.531332 4.623089 4.087543 5.342304 6.103148 4.713560 4.643778 1.963855 2.578913 3.396834 2.783753 0.971860 0.000000 3.763674 4.095721 4.966304 2.719376 3.896731 4.833573 3.298976 5.766078 5.172932 4.052872 2.814618 3.209368 6.239962 6.995911 1.898876 6.316219 5.728918 6.568121 6.339458 6.109347 4.330092 4.842005 0.000000 2.938883 3.403990 4.068013 1.773735 3.318460 4.296892 2.950530 5.219246 5.256195 3.646361 2.953406 3.456656 5.757370 6.439160 2.214568 5.838631 5.676102 6.572366 5.880998 5.784658 4.123133 4.678639 0.975993 0.000000 4.459584 4.925609 5.548438 3.255665 4.619167 5.592995 4.064929 6.671144 6.101983 4.893986 3.556095 4.024628 7.047748 7.765425 2.600361 7.187350 6.676685 7.501261 7.269282 7.064960 5.162824 5.737004 0.962360 1.555819 0.000000 4.906465 4.334820 6.228609 4.456927 5.074271 5.677274 4.389020 5.336162 3.401906 3.155715 3.652155 3.189232 6.638683 7.528689 3.207455 6.326602 3.961302 4.544660 5.731656 5.123169 2.734129 3.058728 2.869170 3.326589 3.563084 0.000000 4.522804 3.731906 5.776527 4.207240 4.909003 5.458495 4.386980 4.682467 3.186264 2.280526 3.973785 3.530527 6.357575 7.205588 3.632016 5.939188 3.515369 4.128909 5.149994 4.576796 1.775848 2.231986 3.229432 3.415287 3.993324 0.985117 0.000000 4.492338 4.180598 5.809332 3.820065 4.689029 5.424965 4.007408 5.482552 4.015739 3.307177 3.292407 3.086170 6.563550 7.423020 2.642039 6.372916 4.584604 5.276024 5.966061 5.482399 3.146627 3.610790 1.930355 2.469142 2.594507 0.971874 1.555759 0.000000 5.086368 4.552184 6.380381 5.213167 4.571210 4.787322 3.742339 4.765100 1.779639 4.040298 2.802071 1.844797 5.305688 6.265475 3.076386 5.026000 2.744576 3.249230 4.724212 3.967894 3.744970 3.350781 4.156936 4.526987 4.989358 2.600212 2.927434 3.067741 0.000000 5.997741 5.511739 7.293346 6.072844 5.385148 5.575157 4.500623 5.657081 2.421688 4.953466 3.374528 2.433330 6.017641 6.976893 3.627475 5.777150 3.393769 3.689869 5.533628 4.737034 4.576553 4.164785 4.745743 5.244090 5.487840 3.118876 3.608885 3.620305 0.962538 0.000000 4.969772 4.403394 6.309915 4.871771 4.708920 5.099234 3.898927 4.940467 2.246250 3.599837 2.963384 2.165698 5.820457 6.766092 2.920801 5.522143 3.075765 3.622238 5.080543 4.358919 3.223756 3.061699 3.542259 3.979996 4.347832 1.602070 2.052851 2.156583 1.009470 1.589353 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.1017,-.511;-1.0027,-.0471,-1.2303;-2.9435,-1.2363,-.9054;-.8794,-2.2747,-.6662;-1.6239,-.7652,.9642;-2.1403,.0724,1.2241;-.7109,-.7827,1.4248;-1.4767,1.8709,-1.0395;1.7591,2.3519,.4363;.6844,.3295,-2.1098;.6614,-.8901,2.0866;1.2559,-.1214,1.975;-2.7531,1.4531,1.5433;-3.7094,1.5498,1.5035;1.1267,-1.6439,1.6811;-2.3622,2.0547,.8564;1.3036,2.8797,-.2582;1.7615,3.7243,-.3128;-1.5035,2.6529,-.4694;-.5641,2.8612,-.3119;1.5559,.7423,-2.1965;1.4661,1.5905,-1.7308;1.6157,-2.8163,.2698;.7559,-2.7695,-.1897;1.8458,-3.7486,.3339;3.2352,-.5714,-.4849;2.7267,-.1831,-1.2339;2.8332,-1.4417,-.3257;2.5373,1.0758,1.4022;3.2429,1.2823,2.0233;2.919,.4479,.71; 0.5085990 0.4158759 0.3240263 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99393143574 -1012.99393144 1 1.009879092317e+03 -4.579495981515e+03 1.467742850303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.59% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.43D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.81D+00 1.63D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.19D-02 1.86D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-04 8.52D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.19D-07 3.24D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-10 9.13D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-13 2.41D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.34D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.786 -2.406 96.604 0.247 0.790 85.490 113.065 -1.265 113.226 1.795 1.263 103.071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9903S Fri Sep 30 00:32:05 2022 -24.66083 -24.65952 -24.64167 -19.17577 -19.16805 -19.16068 -19.15863 -19.14864 -19.14651 -19.13218 -19.12732 -19.12596 -6.87638 -1.21325 -1.17279 -1.16473 -1.07704 -1.05860 -1.05473 -1.04468 -1.03873 -1.03144 -1.02155 -1.01818 -1.00786 -0.60607 -0.60152 -0.58415 -0.58005 -0.56746 -0.56397 -0.55586 -0.55270 -0.54375 -0.53822 -0.53144 -0.51490 -0.50471 -0.46390 -0.45353 -0.44901 -0.43586 -0.43045 -0.42598 -0.42111 -0.41374 -0.40893 -0.40550 -0.39495 -0.38951 -0.38280 -0.37806 -0.37340 -0.36166 -0.35958 -0.35236 -0.34887 -0.34449 -0.33330 -0.32916 -0.31695 -0.02284 -0.00093 0.00826 0.02384 0.03879 0.05054 0.06120 0.07054 0.07613 0.08661 0.09622 0.09755 0.10906 0.11279 0.11332 0.12535 0.13636 0.13984 0.14890 0.15047 0.15903 0.16154 0.16450 0.17420 0.17495 0.18302 0.18456 0.19263 0.19779 0.20214 0.20733 0.21606 0.21964 0.22392 0.22827 0.23058 0.23343 0.23734 0.23926 0.24866 0.25677 0.26322 0.26467 0.26867 0.27044 0.27145 0.27867 0.28264 0.29241 0.29512 0.30033 0.30257 0.30813 0.31160 0.31665 0.32375 0.33939 0.34330 0.35801 0.37041 0.37969 0.38578 0.39990 0.40372 0.41127 0.42993 0.43312 0.44723 0.44800 0.46867 0.48297 0.49259 0.50207 0.50663 0.51496 0.51848 0.52030 0.53144 0.54086 0.55671 0.56192 0.56305 0.57146 0.57364 0.58315 0.60215 0.61340 0.61840 0.63146 0.63822 0.65977 0.67343 0.67573 0.67786 0.71455 0.77611 0.91818 0.92224 0.93261 0.94530 0.95541 0.96426 0.96842 0.98058 0.98564 0.98864 1.00273 1.00836 1.01820 1.02147 1.02837 1.03643 1.03903 1.05090 1.05412 1.06322 1.07514 1.08017 1.08371 1.09530 1.11076 1.11738 1.12280 1.14300 1.17913 1.21038 1.22553 1.23419 1.24462 1.25742 1.27021 1.28241 1.30105 1.30742 1.31770 1.32083 1.32920 1.34283 1.34564 1.35342 1.36187 1.37043 1.39177 1.39652 1.40193 1.40859 1.41526 1.42860 1.43208 1.43759 1.44016 1.46620 1.48454 1.48737 1.50127 1.51081 1.51727 1.52655 1.53889 1.54566 1.55371 1.55946 1.57595 1.59355 1.59467 1.61091 1.62296 1.62903 1.66774 1.68282 1.69309 1.70715 1.73115 1.74397 1.74573 1.76466 1.77847 1.79910 1.82052 1.84135 1.87511 1.96614 2.00078 2.00387 2.00564 2.00773 2.02326 2.07792 2.09778 2.13304 2.15605 2.19254 2.23436 2.23898 2.24325 2.25534 2.26930 2.29227 2.31076 2.31542 2.32842 2.35712 2.37356 2.38915 2.41666 2.43334 2.47608 2.49937 2.54209 2.55895 2.59045 2.62498 2.64388 2.65257 2.67246 2.67405 2.70210 2.72407 2.77691 2.78846 2.80062 2.80676 2.84673 2.88002 3.04121 3.06308 3.07199 3.08850 3.10295 3.10883 3.11250 3.12004 3.12685 3.13211 3.14379 3.15727 3.16410 3.18735 3.20325 3.21928 3.22863 3.26741 3.27266 3.28398 3.30035 3.31013 3.31880 3.32480 3.32928 3.36732 3.44783 3.63920 3.65136 3.67215 3.68786 3.69685 3.71108 3.72082 3.75699 3.77992 3.79051 3.79529 3.80667 3.80793 3.82602 3.83452 3.86257 3.87479 3.88225 3.88757 3.89551 3.90358 3.91419 3.92112 3.92471 3.93247 3.95228 3.97948 4.07823 4.24146 4.26208 4.39556 4.65532 4.66701 4.96398 4.97466 4.98557 4.98962 4.99710 5.00548 5.03570 5.05174 5.06950 5.31784 5.35602 5.37673 5.38459 5.39010 5.44735 5.45786 5.49333 5.53214 5.62845 5.62952 5.63023 5.64818 5.65771 5.67047 5.69173 5.71383 5.78259 6.32593 6.33385 6.37084 6.39962 6.42857 6.46619 6.52326 6.66083 6.67211 14.55079 49.86080 49.86607 49.87973 49.88774 49.90821 49.92329 49.92512 49.93491 49.95292 66.83030 66.83904 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939516 -0.459700 -0.296940 -0.409085 -0.875846 0.527413 0.569866 0.253050 0.385217 0.306133 -0.699210 0.386716 -0.683857 0.284034 0.336477 0.395083 -0.718540 0.297568 -0.587326 0.375295 -0.612634 0.325755 -0.672942 0.301364 0.317331 -0.674619 0.373401 0.356856 -0.760513 0.307343 0.412791 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.939516 -0.459700 -0.296940 -0.409085 0.221434 0.023984 -0.004740 -0.035755 0.041019 0.019255 -0.054247 0.055638 -0.040378 0.00000 1.31362072e+00 5.57733416e-01 1.32573619e+00 9.77864326e+01 -2.40572135e+00 9.66044635e+01 2.47417927e-01 7.89711968e-01 8.54903240e+01 -3.8088 -1.5374 -0.0006 -0.0004 0.0006 4.2736 31.4632 43.3683 49.9592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4630 43.3657 49.9585 57.6008 60.9816 70.8907 82.4207 84.8004 100.9173 111.9219 138.6869 143.2882 159.7787 169.9164 182.8087 185.2731 195.3100 223.6778 243.4080 252.5835 261.3878 273.3796 285.5849 295.7883 302.5203 328.5881 334.9282 357.7900 373.8631 386.6081 399.6362 423.4336 443.8350 470.0294 493.2590 498.3169 504.3010 520.9367 531.4358 555.9804 562.7388 578.7680 635.8260 643.2578 681.1809 717.4965 737.9644 755.7419 773.8200 809.7619 826.3030 903.8805 922.4215 940.1523 999.3993 1073.5701 1105.0417 1158.7590 1194.3719 1312.5546 1637.9506 1651.1379 1653.0808 1657.3251 1675.7836 1699.8516 1713.9205 1732.0920 1763.5702 2710.2473 2852.3487 2961.8533 3280.8070 3426.7247 3451.5088 3568.2430 3610.4732 3627.8982 3648.1409 3685.1998 3702.9126 3772.0833 3791.5780 3868.5181 3876.0606 3877.3207 3880.0546 11.0376 5.7300 7.5077 6.5738 6.3620 6.8382 5.6024 6.9465 7.7175 7.5335 7.3277 6.5181 5.1129 4.7466 5.5982 5.5559 5.2402 5.7323 5.6288 6.7573 3.6332 1.3430 5.8036 1.2739 4.5216 3.6955 1.4597 3.0872 1.1551 1.2431 3.7961 1.1097 1.0988 1.1294 4.2024 1.5447 3.5134 3.3809 1.1799 1.0649 1.1002 1.0879 1.0772 1.1018 1.0456 1.0565 8.9250 1.0686 1.0787 1.0906 1.0491 1.0914 8.2419 1.0614 5.3340 1.1263 1.9370 1.0420 1.4169 1.4257 1.0786 1.0751 1.0699 1.0743 1.0747 1.0729 1.0721 1.0633 1.0626 1.1129 1.0551 1.0717 1.0658 1.0637 1.0632 1.0548 1.0628 1.0590 1.0696 1.0536 1.0676 1.0697 1.0734 1.0656 1.0676 1.0666 1.0701 0.0064 0.0063 0.0110 0.0129 0.0139 0.0202 0.0224 0.0294 0.0463 0.0556 0.0830 0.0788 0.0769 0.0807 0.1102 0.1124 0.1178 0.1690 0.1965 0.2540 0.1463 0.0591 0.2789 0.0657 0.2438 0.2351 0.0965 0.2329 0.0951 0.1095 0.3572 0.1172 0.1275 0.1470 0.6024 0.2260 0.5265 0.5406 0.1963 0.1939 0.2053 0.2147 0.2566 0.2686 0.2858 0.3204 2.8637 0.3596 0.3806 0.4213 0.4220 0.5254 4.1318 0.5528 3.1389 0.7648 1.3936 0.8243 1.1908 1.4471 1.7049 1.7269 1.7227 1.7386 1.7781 1.8265 1.8555 1.8795 1.9472 4.8164 5.0576 5.5393 6.7588 7.3592 7.4626 7.9130 8.1628 8.2125 8.3873 8.4305 8.6248 8.9674 9.0921 9.3959 9.4506 9.4478 9.4921 0.3014 0.3221 0.3766 3.1708 0.5184 1.1824 6.0281 0.1006 0.2421 0.4579 0.0957 7.8758 5.6004 10.8299 10.4890 1.9374 8.7380 11.3677 17.3947 15.3023 35.5584 55.0966 21.2065 37.8807 5.7030 47.5812 59.4828 70.5205 28.4451 69.0161 35.6465 118.9345 48.1663 11.6073 7.4538 1.7638 14.8720 47.8587 30.5454 18.0072 29.8926 113.4744 331.4961 31.6067 108.1798 85.3143 18.0868 90.6072 324.3648 317.4808 122.4274 133.8824 277.3125 139.7138 302.1571 95.8202 231.3925 117.8429 399.4193 141.4922 112.9920 95.1922 48.0628 76.2511 111.1460 66.8794 8.0590 28.5333 56.0306 2598.7994 991.4500 1319.1489 1022.7830 92.4235 1468.3357 344.6354 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0.584 40 0.911 1.127 0.532 41 0.918 1.112 0.518 42 0.935 1.077 0.488 0.386114e-87 -87.413285 -201.276526 0.274258e+25 24.438160 56.270942 0.603009e+10 9.780324 22.520028 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.331519e+07 6.520508 15.014025 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3389 1.4176 3.3697 4.9510 -78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672 -0.9755 13.0985 -12.1230 -1.7409 4.5119 1.3672 -29.4183 -25.1343 1.0072 69.4265 41.1459 57.4789 4.2430 1.5553 7.6400 5.3243 -1892.0539 -1139.6645 -868.1486 -30.7283 34.2985 29.1133 -14.6108 81.6467 37.4944 -485.3909 -430.8177 -392.3139 34.8475 -3.6523 14.3658 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9939314 1.448E-9 2.08E-5 0.2431724 0.2677171 -1012.7262144 -1012.7252702 -1012.8038892 8.6412286,0.835537,-9.4767657,3.2451654,-2.2147978,2.0579428 C01 [X(B1F3H18O9)] -0.1933343 1.911794 -0.3192304 1.8892712 -0.0065246 -0.0027991 0.0841949 2.0072355 0.0202163 -0.0348064 0.0466011 1.8329822 -0.8179789 -0.1871519 -0.2452295 -0.1777603 -0.6147476 -0.1824321 -0.2653901 -0.2216295 -0.8635912 -0.5030293 0.1577956 0.0533124 0.1135182 -1.0521583 -0.1743555 0.0521052 -0.1719639 -0.510686 -1.0985111 0.1042289 0.2745957 0.0838322 -0.5847749 -0.0466063 0.2975066 -0.0528981 -0.5653501 -1.0325682 0.1945347 0.2674159 0.1979589 -1.08597 0.1264742 0.2901467 0.1465513 -0.9288649 1.1309545 0.0623691 -0.4653022 0.0788449 0.2226198 -0.0061455 -0.4272462 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.1017,-.511;-1.0027,-.0471,-1.2303;-2.9435,-1.2363,-.9054;-.8794,-2.2747,-.6662;-1.6239,-.7652,.9642;-2.1403,.0724,1.2241;-.7109,-.7827,1.4248;-1.4767,1.8709,-1.0395;1.7591,2.3519,.4363;.6844,.3295,-2.1098;.6614,-.8901,2.0866;1.2559,-.1214,1.975;-2.7531,1.4531,1.5433;-3.7094,1.5498,1.5035;1.1267,-1.6439,1.6811;-2.3622,2.0547,.8564;1.3036,2.8797,-.2582;1.7615,3.7243,-.3128;-1.5035,2.6529,-.4694;-.5641,2.8612,-.3119;1.5559,.7423,-2.1965;1.4661,1.5905,-1.7308;1.6157,-2.8163,.2698;.7559,-2.7695,-.1897;1.8458,-3.7486,.3339;3.2352,-.5714,-.4849;2.7267,-.1831,-1.2339;2.8332,-1.4417,-.3257;2.5373,1.0758,1.4022;3.2429,1.2823,2.0233;2.919,.4479,.71; 0.5085990 0.4158759 0.3240263 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99393143575 -1012.99393144 1 1.009879106637e+03 -4.579495985479e+03 1.467742839947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT90.300S Fri Sep 30 00:32:17 2022 -24.66083 -24.65952 -24.64167 -19.17577 -19.16805 -19.16068 -19.15863 -19.14864 -19.14651 -19.13218 -19.12732 -19.12596 -6.87638 -1.21325 -1.17279 -1.16473 -1.07704 -1.05860 -1.05473 -1.04468 -1.03873 -1.03144 -1.02155 -1.01818 -1.00786 -0.60607 -0.60152 -0.58415 -0.58005 -0.56746 -0.56397 -0.55586 -0.55270 -0.54375 -0.53822 -0.53144 -0.51490 -0.50471 -0.46390 -0.45353 -0.44901 -0.43586 -0.43045 -0.42598 -0.42111 -0.41374 -0.40893 -0.40550 -0.39495 -0.38951 -0.38280 -0.37806 -0.37340 -0.36166 -0.35958 -0.35236 -0.34887 -0.34449 -0.33330 -0.32916 -0.31695 -0.02284 -0.00093 0.00826 0.02384 0.03879 0.05054 0.06120 0.07054 0.07613 0.08661 0.09622 0.09755 0.10906 0.11279 0.11332 0.12535 0.13636 0.13984 0.14890 0.15047 0.15903 0.16154 0.16450 0.17420 0.17495 0.18302 0.18456 0.19263 0.19779 0.20214 0.20733 0.21606 0.21964 0.22392 0.22827 0.23058 0.23343 0.23734 0.23926 0.24866 0.25677 0.26322 0.26467 0.26867 0.27044 0.27145 0.27867 0.28264 0.29241 0.29512 0.30033 0.30257 0.30813 0.31160 0.31665 0.32375 0.33939 0.34330 0.35801 0.37041 0.37969 0.38578 0.39990 0.40372 0.41127 0.42993 0.43312 0.44723 0.44800 0.46867 0.48297 0.49259 0.50207 0.50663 0.51496 0.51848 0.52030 0.53144 0.54086 0.55671 0.56192 0.56305 0.57146 0.57364 0.58315 0.60215 0.61340 0.61840 0.63146 0.63822 0.65977 0.67343 0.67573 0.67786 0.71455 0.77611 0.91818 0.92224 0.93261 0.94530 0.95541 0.96426 0.96842 0.98058 0.98564 0.98864 1.00273 1.00836 1.01820 1.02147 1.02837 1.03643 1.03903 1.05090 1.05412 1.06322 1.07514 1.08017 1.08371 1.09530 1.11076 1.11738 1.12280 1.14300 1.17913 1.21038 1.22553 1.23419 1.24462 1.25742 1.27021 1.28241 1.30105 1.30742 1.31770 1.32083 1.32920 1.34283 1.34564 1.35342 1.36187 1.37043 1.39177 1.39652 1.40193 1.40859 1.41526 1.42860 1.43208 1.43759 1.44016 1.46620 1.48454 1.48737 1.50127 1.51081 1.51727 1.52655 1.53889 1.54566 1.55371 1.55946 1.57595 1.59355 1.59467 1.61091 1.62296 1.62903 1.66774 1.68282 1.69309 1.70715 1.73115 1.74397 1.74573 1.76466 1.77847 1.79910 1.82052 1.84135 1.87511 1.96614 2.00078 2.00387 2.00564 2.00773 2.02326 2.07792 2.09778 2.13304 2.15605 2.19254 2.23436 2.23898 2.24325 2.25534 2.26930 2.29227 2.31076 2.31542 2.32842 2.35712 2.37356 2.38915 2.41666 2.43334 2.47608 2.49937 2.54209 2.55895 2.59045 2.62498 2.64388 2.65257 2.67246 2.67405 2.70210 2.72407 2.77691 2.78846 2.80062 2.80676 2.84673 2.88002 3.04121 3.06308 3.07199 3.08850 3.10295 3.10883 3.11250 3.12004 3.12685 3.13211 3.14379 3.15727 3.16410 3.18735 3.20325 3.21928 3.22863 3.26741 3.27266 3.28398 3.30035 3.31013 3.31880 3.32480 3.32928 3.36732 3.44783 3.63920 3.65136 3.67215 3.68786 3.69685 3.71108 3.72082 3.75699 3.77992 3.79051 3.79529 3.80667 3.80793 3.82602 3.83452 3.86257 3.87479 3.88225 3.88757 3.89551 3.90358 3.91419 3.92112 3.92471 3.93247 3.95228 3.97948 4.07823 4.24146 4.26208 4.39556 4.65532 4.66701 4.96398 4.97466 4.98557 4.98962 4.99710 5.00548 5.03570 5.05174 5.06950 5.31784 5.35602 5.37673 5.38459 5.39010 5.44735 5.45786 5.49333 5.53214 5.62845 5.62952 5.63023 5.64818 5.65771 5.67047 5.69173 5.71383 5.78259 6.32593 6.33385 6.37084 6.39962 6.42856 6.46619 6.52326 6.66083 6.67211 14.55079 49.86080 49.86607 49.87973 49.88774 49.90821 49.92329 49.92512 49.93491 49.95292 66.83030 66.83904 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939517 -0.459700 -0.296940 -0.409085 -0.875846 0.527413 0.569866 0.253050 0.385217 0.306133 -0.699210 0.386716 -0.683857 0.284034 0.336477 0.395083 -0.718540 0.297568 -0.587327 0.375296 -0.612634 0.325755 -0.672942 0.301364 0.317331 -0.674619 0.373401 0.356856 -0.760513 0.307343 0.412792 -0.00000 3.3389 1.4176 3.3697 4.9510 -78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672 -0.9755 13.0985 -12.1230 -1.7409 4.5119 1.3672 -29.4183 -25.1343 1.0072 69.4265 41.1459 57.4789 4.2430 1.5553 7.6400 5.3243 -1892.0536 -1139.6645 -868.1485 -30.7283 34.2985 29.1133 -14.6108 81.6467 37.4944 -485.3909 -430.8176 -392.3139 34.8475 -3.6523 14.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9939314 RMSD=1.686e-09 Dipole=-0.1933344,1.9117943,-0.31923 Quadrupole=8.6412286,0.8355369,-9.4767654,3.2451632,-2.2147974,2.0579447 PG=C01 [X(B1F3H18O9)] 0 -0.3668450568 -1.93531592 -0.5376947161 0 0.5472161447 -1.431794726 0.4368053647 0 0.0167170185 -3.1747674615 -0.965631215 0 -1.6643719173 -1.9010025547 0.0077676261 0 -0.3726805806 -1.0007336225 -1.7277709549 0 0.5132410365 -0.9241474248 -2.2227966984 0 -0.7835690973 -0.0760205976 -1.5797285976 0 2.4295053265 -0.941303593 0.041395639 0 1.506404117 2.4629982484 0.7035446297 0 0.5282148585 -0.4912628723 2.1329301715 0 -1.4695888039 1.2662682805 -1.3336530121 0 -0.9318942154 1.9505586031 -0.8872398567 0 1.9187179246 -0.677316146 -2.8123920146 0 2.3283849429 -1.3785073994 -3.3281356944 0 -2.2310239825 1.1057125387 -0.7475227275 0 2.4897163058 -0.5187218626 -2.015335195 0 2.2873128403 1.9540323694 1.0187435151 0 2.9276731762 2.5958052258 1.341327083 0 3.0391767265 -0.3527629562 -0.4268043112 0 2.8913355575 0.517063758 -0.0117124163 0 0.6423289386 0.2761080628 2.7121660771 0 1.3555522215 0.7871940225 2.2942967846 0 -3.1747409818 0.2619023742 0.667791329 0 -2.7544005182 -0.61100822 0.5498813066 0 -4.1224645776 0.1073139009 0.7315076386 0 -1.4760543416 1.9431752474 2.2552171247 0 -0.7949031816 1.3110500092 2.5821817778 0 -2.1803518097 1.3892914716 1.8787646351 0 -0.1266017551 3.0691793429 0.3389198901 0 -0.2970781581 4.0113483479 0.2402578762 0 -0.6844777634 2.7412876822 1.1137049355 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3668,-1.9353,-.5377;.5472,-1.4318,.4368;.0167,-3.1748,-.9656;-1.6644,-1.901,.0078;-.3727,-1.0007,-1.7278;.5132,-.9241,-2.2228;-.7836,-.076,-1.5797;2.4295,-.9413,.0414;1.5064,2.463,.7035;.5282,-.4913,2.1329;-1.4696,1.2663,-1.3337;-.9319,1.9506,-.8872;1.9187,-.6773,-2.8124;2.3284,-1.3785,-3.3281;-2.231,1.1057,-.7475;2.4897,-.5187,-2.0153;2.2873,1.954,1.0187;2.9277,2.5958,1.3413;3.0392,-.3528,-.4268;2.8913,.5171,-.0117;.6423,.2761,2.7122;1.3556,.7872,2.2943;-3.1747,.2619,.6678;-2.7544,-.611,.5499;-4.1225,.1073,.7315;-1.4761,1.9432,2.2552;-.7949,1.3111,2.5822;-2.1804,1.3893,1.8788;-.1266,3.0692,.3389;-.2971,4.0113,.2403;-.6845,2.7413,1.1137; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 9Agua-BF3 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1088.9133351249 31 31 31 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) -0.0332276655 0.000000 1.427828 0.000000 1.366195 2.299176 0.000000 1.407936 2.301163 2.322938 0.000000 1.513195 2.391112 2.336431 2.343298 0.000000 2.153272 2.707830 2.625317 3.266751 1.017729 0.000000 2.171744 2.770473 3.258804 2.574202 1.022663 1.677669 0.000000 3.023736 1.984929 3.438606 4.204995 3.314473 2.966299 3.701433 0.000000 4.939120 4.020025 6.065453 5.438973 4.630302 4.585041 4.111439 3.588848 0.000000 3.165226 1.939536 4.130849 3.363201 3.997022 4.377210 3.959424 2.862160 3.424567 0.000000 3.478467 3.805466 4.697589 3.445135 2.549085 3.085468 1.527389 4.686904 3.799851 4.370050 0.000000 3.942269 3.921884 5.212962 4.021453 3.119189 3.483685 2.146757 4.530368 2.956093 4.149197 0.978087 0.000000 3.461302 3.606597 3.642169 4.721148 2.555682 1.543993 3.030408 2.911133 4.732165 5.140460 4.176699 4.328733 0.000000 3.919293 4.165355 3.761886 5.229088 3.162220 2.173238 3.799692 3.399281 5.629144 5.818166 5.039584 5.260235 0.962023 0.000000 3.573100 3.944641 4.839671 3.151491 2.975137 3.718569 2.045528 5.151039 4.232752 4.296596 0.974223 1.555964 4.966209 5.798200 0.000000 3.514271 3.258834 3.777854 4.822872 2.916907 2.028266 3.331686 2.100558 4.153296 4.588720 4.396246 4.367764 0.993222 1.577563 5.150876 0.000000 4.959242 3.851028 5.949616 5.612413 4.832137 4.683891 4.505939 3.059150 0.983979 3.211745 4.485655 3.741133 4.662345 5.477487 4.924907 3.919326 0.000000 5.908945 4.765112 6.862597 6.564034 5.766003 5.560803 5.426282 3.801201 1.563461 3.989239 5.315929 4.503234 5.383744 6.161022 5.761582 4.599920 0.962286 0.000000 3.757360 2.849561 4.170049 4.970842 3.708524 3.151574 4.002400 0.968138 3.399352 3.588363 4.875716 4.613751 2.655521 3.158338 5.477684 1.689047 2.824219 3.439880 0.000000 4.111759 3.081252 4.775250 5.157702 3.987777 3.552649 4.039226 1.530667 2.493249 3.346723 4.618062 4.175948 3.196300 3.861187 5.208310 2.290994 1.868572 2.480565 0.975068 0.000000 4.058377 2.846620 5.081941 4.168267 4.730075 5.080466 4.536247 3.436438 3.092519 0.968191 4.670039 4.270560 5.749689 6.485814 4.573166 5.137496 2.896391 3.533128 3.999187 3.540566 0.000000 4.289393 3.004595 5.302523 4.644842 4.728689 4.903296 4.508775 3.035892 2.315506 1.531332 4.623089 4.087543 5.342304 6.103148 4.713560 4.643778 1.963855 2.578913 3.396834 2.783753 0.971860 0.000000 3.763674 4.095721 4.966304 2.719376 3.896731 4.833573 3.298976 5.766078 5.172932 4.052872 2.814618 3.209368 6.239962 6.995911 1.898876 6.316219 5.728918 6.568121 6.339458 6.109347 4.330092 4.842005 0.000000 2.938883 3.403990 4.068013 1.773735 3.318460 4.296892 2.950530 5.219246 5.256195 3.646361 2.953406 3.456656 5.757370 6.439160 2.214568 5.838631 5.676102 6.572366 5.880998 5.784658 4.123133 4.678639 0.975993 0.000000 4.459584 4.925609 5.548438 3.255665 4.619167 5.592995 4.064929 6.671144 6.101983 4.893986 3.556095 4.024628 7.047748 7.765425 2.600361 7.187350 6.676685 7.501261 7.269282 7.064960 5.162824 5.737004 0.962360 1.555819 0.000000 4.906465 4.334820 6.228609 4.456927 5.074271 5.677274 4.389020 5.336162 3.401906 3.155715 3.652155 3.189232 6.638683 7.528689 3.207455 6.326602 3.961302 4.544660 5.731656 5.123169 2.734129 3.058728 2.869170 3.326589 3.563084 0.000000 4.522804 3.731906 5.776527 4.207240 4.909003 5.458495 4.386980 4.682467 3.186264 2.280526 3.973785 3.530527 6.357575 7.205588 3.632016 5.939188 3.515369 4.128909 5.149994 4.576796 1.775848 2.231986 3.229432 3.415287 3.993324 0.985117 0.000000 4.492338 4.180598 5.809332 3.820065 4.689029 5.424965 4.007408 5.482552 4.015739 3.307177 3.292407 3.086170 6.563550 7.423020 2.642039 6.372916 4.584604 5.276024 5.966061 5.482399 3.146627 3.610790 1.930355 2.469142 2.594507 0.971874 1.555759 0.000000 5.086368 4.552184 6.380381 5.213167 4.571210 4.787322 3.742339 4.765100 1.779639 4.040298 2.802071 1.844797 5.305688 6.265475 3.076386 5.026000 2.744576 3.249230 4.724212 3.967894 3.744970 3.350781 4.156936 4.526987 4.989358 2.600212 2.927434 3.067741 0.000000 5.997741 5.511739 7.293346 6.072844 5.385148 5.575157 4.500623 5.657081 2.421688 4.953466 3.374528 2.433330 6.017641 6.976893 3.627475 5.777150 3.393769 3.689869 5.533628 4.737034 4.576553 4.164785 4.745743 5.244090 5.487840 3.118876 3.608885 3.620305 0.962538 0.000000 4.969772 4.403394 6.309915 4.871771 4.708920 5.099234 3.898927 4.940467 2.246250 3.599837 2.963384 2.165698 5.820457 6.766092 2.920801 5.522143 3.075765 3.622238 5.080543 4.358919 3.223756 3.061699 3.542259 3.979996 4.347832 1.602070 2.052851 2.156583 1.009470 1.589353 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.1017,-.511;-1.0027,-.0471,-1.2303;-2.9435,-1.2363,-.9054;-.8794,-2.2747,-.6662;-1.6239,-.7652,.9642;-2.1403,.0724,1.2241;-.7109,-.7827,1.4248;-1.4767,1.8709,-1.0395;1.7591,2.3519,.4363;.6844,.3295,-2.1098;.6614,-.8901,2.0866;1.2559,-.1214,1.975;-2.7531,1.4531,1.5433;-3.7094,1.5498,1.5035;1.1267,-1.6439,1.6811;-2.3622,2.0547,.8564;1.3036,2.8797,-.2582;1.7615,3.7243,-.3128;-1.5035,2.6529,-.4694;-.5641,2.8612,-.3119;1.5559,.7423,-2.1965;1.4661,1.5905,-1.7308;1.6157,-2.8163,.2698;.7559,-2.7695,-.1897;1.8458,-3.7486,.3339;3.2352,-.5714,-.4849;2.7267,-.1831,-1.2339;2.8332,-1.4417,-.3257;2.5373,1.0758,1.4022;3.2429,1.2823,2.0233;2.919,.4479,.71; 0.5085990 0.4158759 0.3240263 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= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99393143575 -1012.99393144 1 1.009879106637e+03 -4.579495985479e+03 1.467742839947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.2322 171.43 0.0214 0.000 61 62 0.69631 -1012.72815204 2 Singlet-A 7.5887 163.38 0.0191 0.000 59 62 -0.15477 60 62 0.65151 60 63 -0.17547 3 Singlet-A 7.6370 162.35 0.0585 0.000 59 62 0.66113 60 62 0.15375 61 63 -0.12721 4 Singlet-A 7.9239 156.47 0.0034 0.000 58 62 0.14673 59 62 0.12742 61 63 0.65042 61 64 -0.11182 5 Singlet-A 7.9397 156.16 0.0122 0.000 56 62 -0.13202 57 62 0.11621 58 62 0.65253 61 63 -0.12299 6 Singlet-A 8.0066 154.85 0.0513 0.000 56 62 0.63514 56 63 -0.15783 56 64 0.12941 58 62 0.11569 61 63 -0.11850 7 Singlet-A 8.1264 152.57 0.0542 0.000 55 62 0.14555 57 62 0.59709 57 63 -0.12480 57 64 -0.20643 58 64 0.10884 60 64 -0.13127 8 Singlet-A 8.1975 151.25 0.0129 0.000 54 62 -0.37261 54 63 -0.15479 55 62 0.48560 55 63 -0.14444 55 64 0.10938 56 63 0.10107 56 65 -0.10526 9 Singlet-A 8.2536 150.22 0.0973 0.000 54 62 0.46103 54 63 0.29334 55 62 0.39334 10 Singlet-A 8.2854 149.64 0.0067 0.000 59 63 0.21398 60 62 -0.10303 60 63 -0.24313 60 64 -0.17961 61 63 0.10687 61 64 0.53872 61 65 -0.18419 11 Singlet-A 8.3151 149.11 0.0232 0.000 59 63 0.11179 60 62 0.17708 60 63 0.46109 60 64 0.35637 61 64 0.28485 12 Singlet-A 8.3411 148.64 0.0022 0.000 59 63 0.61871 59 64 -0.12242 61 64 -0.26675 13 Singlet-A 8.4478 146.77 0.0055 0.000 57 62 0.13398 59 63 -0.10030 60 63 -0.41171 60 64 0.51983 60 65 0.11172 14 Singlet-A 8.5361 145.25 0.0110 0.000 59 63 0.12533 61 64 0.17800 61 65 0.64167 15 Singlet-A 8.6268 143.72 0.0176 0.000 53 62 0.13963 57 62 -0.24343 57 63 -0.10034 57 64 -0.30381 58 63 0.48586 58 64 0.18792 60 64 0.10878 16 Singlet-A 8.6608 143.16 0.0016 0.000 57 62 0.12433 57 63 0.33243 57 64 0.26047 58 62 -0.11392 58 63 0.44051 58 64 -0.23953 17 Singlet-A 8.7162 142.25 0.0138 0.000 53 62 0.10861 59 63 0.12262 59 64 0.59083 59 65 -0.23224 61 66 -0.16915 18 Singlet-A 8.8142 140.66 0.0066 0.000 53 62 0.59384 56 63 0.17988 57 64 0.18330 59 64 -0.13502 19 Singlet-A 8.8469 140.14 0.0067 0.000 51 62 -0.20762 52 62 0.27004 53 62 -0.13357 54 63 0.19559 55 62 -0.12320 56 62 0.18394 56 63 0.40190 56 64 -0.14678 57 64 -0.10383 20 Singlet-A 8.8970 139.35 0.0073 0.000 51 62 -0.17685 52 62 0.17633 53 62 0.10871 54 62 -0.25792 54 63 0.36509 56 63 -0.29229 56 64 0.14841 61 66 0.23501 PT6760.900S Fri Sep 30 00:46:23 2022 -24.66083 -24.65952 -24.64167 -19.17577 -19.16805 -19.16068 -19.15863 -19.14864 -19.14651 -19.13218 -19.12732 -19.12596 -6.87638 -1.21325 -1.17279 -1.16473 -1.07704 -1.05860 -1.05473 -1.04468 -1.03873 -1.03144 -1.02155 -1.01818 -1.00786 -0.60607 -0.60152 -0.58415 -0.58005 -0.56746 -0.56397 -0.55586 -0.55270 -0.54375 -0.53822 -0.53144 -0.51490 -0.50471 -0.46390 -0.45353 -0.44901 -0.43586 -0.43045 -0.42598 -0.42111 -0.41374 -0.40893 -0.40550 -0.39495 -0.38951 -0.38280 -0.37806 -0.37340 -0.36166 -0.35958 -0.35236 -0.34887 -0.34449 -0.33330 -0.32916 -0.31695 -0.02284 -0.00093 0.00826 0.02384 0.03879 0.05054 0.06120 0.07054 0.07613 0.08661 0.09622 0.09755 0.10906 0.11279 0.11332 0.12535 0.13636 0.13984 0.14890 0.15047 0.15903 0.16154 0.16450 0.17420 0.17495 0.18302 0.18456 0.19263 0.19779 0.20214 0.20733 0.21606 0.21964 0.22392 0.22827 0.23058 0.23343 0.23734 0.23926 0.24866 0.25677 0.26322 0.26467 0.26867 0.27044 0.27145 0.27867 0.28264 0.29241 0.29512 0.30033 0.30257 0.30813 0.31160 0.31665 0.32375 0.33939 0.34330 0.35801 0.37041 0.37969 0.38578 0.39990 0.40372 0.41127 0.42993 0.43312 0.44723 0.44800 0.46867 0.48297 0.49259 0.50207 0.50663 0.51496 0.51848 0.52030 0.53144 0.54086 0.55671 0.56192 0.56305 0.57146 0.57364 0.58315 0.60215 0.61340 0.61840 0.63146 0.63822 0.65977 0.67343 0.67573 0.67786 0.71455 0.77611 0.91818 0.92224 0.93261 0.94530 0.95541 0.96426 0.96842 0.98058 0.98564 0.98864 1.00273 1.00836 1.01820 1.02147 1.02837 1.03643 1.03903 1.05090 1.05412 1.06322 1.07514 1.08017 1.08371 1.09530 1.11076 1.11738 1.12280 1.14300 1.17913 1.21038 1.22553 1.23419 1.24462 1.25742 1.27021 1.28241 1.30105 1.30742 1.31770 1.32083 1.32920 1.34283 1.34564 1.35342 1.36187 1.37043 1.39177 1.39652 1.40193 1.40859 1.41526 1.42860 1.43208 1.43759 1.44016 1.46620 1.48454 1.48737 1.50127 1.51081 1.51727 1.52655 1.53889 1.54566 1.55371 1.55946 1.57595 1.59355 1.59467 1.61091 1.62296 1.62903 1.66774 1.68282 1.69309 1.70715 1.73115 1.74397 1.74573 1.76466 1.77847 1.79910 1.82052 1.84135 1.87511 1.96614 2.00078 2.00387 2.00564 2.00773 2.02326 2.07792 2.09778 2.13304 2.15605 2.19254 2.23436 2.23898 2.24325 2.25534 2.26930 2.29227 2.31076 2.31542 2.32842 2.35712 2.37356 2.38915 2.41666 2.43334 2.47608 2.49937 2.54209 2.55895 2.59045 2.62498 2.64388 2.65257 2.67246 2.67405 2.70210 2.72407 2.77691 2.78846 2.80062 2.80676 2.84673 2.88002 3.04121 3.06308 3.07199 3.08850 3.10295 3.10883 3.11250 3.12004 3.12685 3.13211 3.14379 3.15727 3.16410 3.18735 3.20325 3.21928 3.22863 3.26741 3.27266 3.28398 3.30035 3.31013 3.31880 3.32480 3.32928 3.36732 3.44783 3.63920 3.65136 3.67215 3.68786 3.69685 3.71108 3.72082 3.75699 3.77992 3.79051 3.79529 3.80667 3.80793 3.82602 3.83452 3.86257 3.87479 3.88225 3.88757 3.89551 3.90358 3.91419 3.92112 3.92471 3.93247 3.95228 3.97948 4.07823 4.24146 4.26208 4.39556 4.65532 4.66701 4.96398 4.97466 4.98557 4.98962 4.99710 5.00548 5.03570 5.05174 5.06950 5.31784 5.35602 5.37673 5.38459 5.39010 5.44735 5.45786 5.49333 5.53214 5.62845 5.62952 5.63023 5.64818 5.65771 5.67047 5.69173 5.71383 5.78259 6.32593 6.33385 6.37084 6.39962 6.42856 6.46619 6.52326 6.66083 6.67211 14.55079 49.86080 49.86607 49.87973 49.88774 49.90821 49.92329 49.92512 49.93491 49.95292 66.83030 66.83904 66.84859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939517 -0.459700 -0.296940 -0.409085 -0.875846 0.527413 0.569866 0.253050 0.385217 0.306133 -0.699210 0.386716 -0.683857 0.284034 0.336477 0.395083 -0.718540 0.297568 -0.587327 0.375296 -0.612634 0.325755 -0.672942 0.301364 0.317331 -0.674619 0.373401 0.356856 -0.760513 0.307343 0.412792 -0.00000 3.3389 1.4176 3.3697 4.9510 -78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672 -0.9755 13.0985 -12.1230 -1.7409 4.5119 1.3672 -29.4183 -25.1343 1.0072 69.4265 41.1459 57.4789 4.2430 1.5553 7.6400 5.3243 -1892.0536 -1139.6645 -868.1485 -30.7283 34.2985 29.1133 -14.6108 81.6467 37.4944 -485.3909 -430.8176 -392.3139 34.8475 -3.6523 14.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9939314 RMSD=1.686e-09 PG=C01 [X(B1F3H18O9)] 0 -0.3668450568 -1.93531592 -0.5376947161 0 0.5472161447 -1.431794726 0.4368053647 0 0.0167170185 -3.1747674615 -0.965631215 0 -1.6643719173 -1.9010025547 0.0077676261 0 -0.3726805806 -1.0007336225 -1.7277709549 0 0.5132410365 -0.9241474248 -2.2227966984 0 -0.7835690973 -0.0760205976 -1.5797285976 0 2.4295053265 -0.941303593 0.041395639 0 1.506404117 2.4629982484 0.7035446297 0 0.5282148585 -0.4912628723 2.1329301715 0 -1.4695888039 1.2662682805 -1.3336530121 0 -0.9318942154 1.9505586031 -0.8872398567 0 1.9187179246 -0.677316146 -2.8123920146 0 2.3283849429 -1.3785073994 -3.3281356944 0 -2.2310239825 1.1057125387 -0.7475227275 0 2.4897163058 -0.5187218626 -2.015335195 0 2.2873128403 1.9540323694 1.0187435151 0 2.9276731762 2.5958052258 1.341327083 0 3.0391767265 -0.3527629562 -0.4268043112 0 2.8913355575 0.517063758 -0.0117124163 0 0.6423289386 0.2761080628 2.7121660771 0 1.3555522215 0.7871940225 2.2942967846 0 -3.1747409818 0.2619023742 0.667791329 0 -2.7544005182 -0.61100822 0.5498813066 0 -4.1224645776 0.1073139009 0.7315076386 0 -1.4760543416 1.9431752474 2.2552171247 0 -0.7949031816 1.3110500092 2.5821817778 0 -2.1803518097 1.3892914716 1.8787646351 0 -0.1266017551 3.0691793429 0.3389198901 0 -0.2970781581 4.0113483479 0.2402578762 0 -0.6844777634 2.7412876822 1.1137049355 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3668,-1.9353,-.5377;.5472,-1.4318,.4368;.0167,-3.1748,-.9656;-1.6644,-1.901,.0078;-.3727,-1.0007,-1.7278;.5132,-.9241,-2.2228;-.7836,-.076,-1.5797;2.4295,-.9413,.0414;1.5064,2.463,.7035;.5282,-.4913,2.1329;-1.4696,1.2663,-1.3337;-.9319,1.9506,-.8872;1.9187,-.6773,-2.8124;2.3284,-1.3785,-3.3281;-2.231,1.1057,-.7475;2.4897,-.5187,-2.0153;2.2873,1.954,1.0187;2.9277,2.5958,1.3413;3.0392,-.3528,-.4268;2.8913,.5171,-.0117;.6423,.2761,2.7122;1.3556,.7872,2.2943;-3.1747,.2619,.6678;-2.7544,-.611,.5499;-4.1225,.1073,.7315;-1.4761,1.9432,2.2552;-.7949,1.3111,2.5822;-2.1804,1.3893,1.8788;-.1266,3.0692,.3389;-.2971,4.0113,.2403;-.6845,2.7413,1.1137; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF24 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1088.9133351249 31 31 31 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) -0.0332276655 0.000000 1.427828 0.000000 1.366195 2.299176 0.000000 1.407936 2.301163 2.322938 0.000000 1.513195 2.391112 2.336431 2.343298 0.000000 2.153272 2.707830 2.625317 3.266751 1.017729 0.000000 2.171744 2.770473 3.258804 2.574202 1.022663 1.677669 0.000000 3.023736 1.984929 3.438606 4.204995 3.314473 2.966299 3.701433 0.000000 4.939120 4.020025 6.065453 5.438973 4.630302 4.585041 4.111439 3.588848 0.000000 3.165226 1.939536 4.130849 3.363201 3.997022 4.377210 3.959424 2.862160 3.424567 0.000000 3.478467 3.805466 4.697589 3.445135 2.549085 3.085468 1.527389 4.686904 3.799851 4.370050 0.000000 3.942269 3.921884 5.212962 4.021453 3.119189 3.483685 2.146757 4.530368 2.956093 4.149197 0.978087 0.000000 3.461302 3.606597 3.642169 4.721148 2.555682 1.543993 3.030408 2.911133 4.732165 5.140460 4.176699 4.328733 0.000000 3.919293 4.165355 3.761886 5.229088 3.162220 2.173238 3.799692 3.399281 5.629144 5.818166 5.039584 5.260235 0.962023 0.000000 3.573100 3.944641 4.839671 3.151491 2.975137 3.718569 2.045528 5.151039 4.232752 4.296596 0.974223 1.555964 4.966209 5.798200 0.000000 3.514271 3.258834 3.777854 4.822872 2.916907 2.028266 3.331686 2.100558 4.153296 4.588720 4.396246 4.367764 0.993222 1.577563 5.150876 0.000000 4.959242 3.851028 5.949616 5.612413 4.832137 4.683891 4.505939 3.059150 0.983979 3.211745 4.485655 3.741133 4.662345 5.477487 4.924907 3.919326 0.000000 5.908945 4.765112 6.862597 6.564034 5.766003 5.560803 5.426282 3.801201 1.563461 3.989239 5.315929 4.503234 5.383744 6.161022 5.761582 4.599920 0.962286 0.000000 3.757360 2.849561 4.170049 4.970842 3.708524 3.151574 4.002400 0.968138 3.399352 3.588363 4.875716 4.613751 2.655521 3.158338 5.477684 1.689047 2.824219 3.439880 0.000000 4.111759 3.081252 4.775250 5.157702 3.987777 3.552649 4.039226 1.530667 2.493249 3.346723 4.618062 4.175948 3.196300 3.861187 5.208310 2.290994 1.868572 2.480565 0.975068 0.000000 4.058377 2.846620 5.081941 4.168267 4.730075 5.080466 4.536247 3.436438 3.092519 0.968191 4.670039 4.270560 5.749689 6.485814 4.573166 5.137496 2.896391 3.533128 3.999187 3.540566 0.000000 4.289393 3.004595 5.302523 4.644842 4.728689 4.903296 4.508775 3.035892 2.315506 1.531332 4.623089 4.087543 5.342304 6.103148 4.713560 4.643778 1.963855 2.578913 3.396834 2.783753 0.971860 0.000000 3.763674 4.095721 4.966304 2.719376 3.896731 4.833573 3.298976 5.766078 5.172932 4.052872 2.814618 3.209368 6.239962 6.995911 1.898876 6.316219 5.728918 6.568121 6.339458 6.109347 4.330092 4.842005 0.000000 2.938883 3.403990 4.068013 1.773735 3.318460 4.296892 2.950530 5.219246 5.256195 3.646361 2.953406 3.456656 5.757370 6.439160 2.214568 5.838631 5.676102 6.572366 5.880998 5.784658 4.123133 4.678639 0.975993 0.000000 4.459584 4.925609 5.548438 3.255665 4.619167 5.592995 4.064929 6.671144 6.101983 4.893986 3.556095 4.024628 7.047748 7.765425 2.600361 7.187350 6.676685 7.501261 7.269282 7.064960 5.162824 5.737004 0.962360 1.555819 0.000000 4.906465 4.334820 6.228609 4.456927 5.074271 5.677274 4.389020 5.336162 3.401906 3.155715 3.652155 3.189232 6.638683 7.528689 3.207455 6.326602 3.961302 4.544660 5.731656 5.123169 2.734129 3.058728 2.869170 3.326589 3.563084 0.000000 4.522804 3.731906 5.776527 4.207240 4.909003 5.458495 4.386980 4.682467 3.186264 2.280526 3.973785 3.530527 6.357575 7.205588 3.632016 5.939188 3.515369 4.128909 5.149994 4.576796 1.775848 2.231986 3.229432 3.415287 3.993324 0.985117 0.000000 4.492338 4.180598 5.809332 3.820065 4.689029 5.424965 4.007408 5.482552 4.015739 3.307177 3.292407 3.086170 6.563550 7.423020 2.642039 6.372916 4.584604 5.276024 5.966061 5.482399 3.146627 3.610790 1.930355 2.469142 2.594507 0.971874 1.555759 0.000000 5.086368 4.552184 6.380381 5.213167 4.571210 4.787322 3.742339 4.765100 1.779639 4.040298 2.802071 1.844797 5.305688 6.265475 3.076386 5.026000 2.744576 3.249230 4.724212 3.967894 3.744970 3.350781 4.156936 4.526987 4.989358 2.600212 2.927434 3.067741 0.000000 5.997741 5.511739 7.293346 6.072844 5.385148 5.575157 4.500623 5.657081 2.421688 4.953466 3.374528 2.433330 6.017641 6.976893 3.627475 5.777150 3.393769 3.689869 5.533628 4.737034 4.576553 4.164785 4.745743 5.244090 5.487840 3.118876 3.608885 3.620305 0.962538 0.000000 4.969772 4.403394 6.309915 4.871771 4.708920 5.099234 3.898927 4.940467 2.246250 3.599837 2.963384 2.165698 5.820457 6.766092 2.920801 5.522143 3.075765 3.622238 5.080543 4.358919 3.223756 3.061699 3.542259 3.979996 4.347832 1.602070 2.052851 2.156583 1.009470 1.589353 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6424,-1.1017,-.511;-1.0027,-.0471,-1.2303;-2.9435,-1.2363,-.9054;-.8794,-2.2747,-.6662;-1.6239,-.7652,.9642;-2.1403,.0724,1.2241;-.7109,-.7827,1.4248;-1.4767,1.8709,-1.0395;1.7591,2.3519,.4363;.6844,.3295,-2.1098;.6614,-.8901,2.0866;1.2559,-.1214,1.975;-2.7531,1.4531,1.5433;-3.7094,1.5498,1.5035;1.1267,-1.6439,1.6811;-2.3622,2.0547,.8564;1.3036,2.8797,-.2582;1.7615,3.7243,-.3128;-1.5035,2.6529,-.4694;-.5641,2.8612,-.3119;1.5559,.7423,-2.1965;1.4661,1.5905,-1.7308;1.6157,-2.8163,.2698;.7559,-2.7695,-.1897;1.8458,-3.7486,.3339;3.2352,-.5714,-.4849;2.7267,-.1831,-1.2339;2.8332,-1.4417,-.3257;2.5373,1.0758,1.4022;3.2429,1.2823,2.0233;2.919,.4479,.71; 0.5085990 0.4158759 0.3240263 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= 669 RedAO= T EigKep= 4.32D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 730 734 734 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00116396131 -1013.04403897794 -0.042875016627 -1013.04425487566 -0.000215897725 -1013.04453296167 -0.000278086008 -1013.04455153370 -0.000018572026 -1013.04455288621 -0.000001352513 -1013.04455298133 -0.000000095117 -1013.04455299549 -0.000000014164 -1013.04455299568 -0.000000000186 -1013.04455299576 -0.000000000085 -1013.04455300 10 1.009730733042e+03 -4.579751229042e+03 1.468095835545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3161.900S Fri Sep 30 00:52:58 2022 -24.65779 -24.65580 -24.63894 -19.17227 -19.16542 -19.15875 -19.15638 -19.14759 -19.14520 -19.13137 -19.12620 -19.12492 -6.86448 -1.20811 -1.16833 -1.16024 -1.07328 -1.05527 -1.05169 -1.04190 -1.03619 -1.02870 -1.01896 -1.01591 -1.00530 -0.60139 -0.59761 -0.58038 -0.57697 -0.56443 -0.56149 -0.55319 -0.54913 -0.54129 -0.53561 -0.52809 -0.51071 -0.50083 -0.46236 -0.45172 -0.44726 -0.43401 -0.42797 -0.42364 -0.41977 -0.41223 -0.40731 -0.40423 -0.39380 -0.38822 -0.38180 -0.37633 -0.37199 -0.35980 -0.35808 -0.35080 -0.34818 -0.34360 -0.33243 -0.32888 -0.31653 -0.02239 -0.00079 0.00798 0.02334 0.03839 0.04994 0.06040 0.06959 0.07513 0.08624 0.09579 0.09637 0.10908 0.11177 0.11296 0.12435 0.13448 0.13782 0.14733 0.14977 0.15778 0.16019 0.16228 0.17125 0.17247 0.17913 0.18310 0.18821 0.19394 0.20003 0.20448 0.21164 0.21407 0.21858 0.22450 0.22667 0.22844 0.23486 0.23538 0.24382 0.25384 0.25579 0.25891 0.26225 0.26654 0.26804 0.27583 0.27679 0.28236 0.28746 0.28891 0.29389 0.30035 0.30301 0.30358 0.31420 0.32852 0.33720 0.34764 0.35305 0.36330 0.37280 0.38382 0.38985 0.39360 0.40049 0.41433 0.42182 0.42378 0.43001 0.44546 0.45274 0.46002 0.46702 0.48201 0.48559 0.49009 0.49603 0.50263 0.51096 0.51531 0.51798 0.52281 0.53453 0.53911 0.54467 0.54736 0.56020 0.57218 0.57856 0.59416 0.60464 0.61049 0.62033 0.62798 0.63537 0.63666 0.65000 0.65773 0.66507 0.67159 0.67696 0.68460 0.68997 0.70322 0.71197 0.71549 0.72840 0.73187 0.74757 0.75605 0.75817 0.78174 0.79554 0.80404 0.80716 0.81613 0.82113 0.82940 0.84116 0.84482 0.85529 0.86253 0.86696 0.87237 0.88135 0.88978 0.89120 0.90212 0.90604 0.91400 0.91897 0.92702 0.93136 0.94218 0.94903 0.96030 0.96261 0.97076 0.97562 0.98664 0.99451 0.99810 1.00570 1.00995 1.01730 1.02242 1.02668 1.03819 1.04050 1.04479 1.05571 1.05843 1.06458 1.07471 1.08247 1.08760 1.09228 1.10124 1.10269 1.11709 1.12429 1.13623 1.15235 1.15833 1.16522 1.16932 1.17193 1.17921 1.18296 1.19119 1.19623 1.20926 1.21359 1.21978 1.24020 1.24429 1.24767 1.26442 1.27207 1.27582 1.28440 1.28623 1.29610 1.30682 1.30852 1.31668 1.32078 1.33560 1.34675 1.35567 1.36379 1.36833 1.37580 1.38196 1.39086 1.40036 1.40655 1.41740 1.42014 1.42993 1.43675 1.44840 1.45030 1.46320 1.46714 1.47077 1.49608 1.49803 1.50592 1.51269 1.51711 1.52944 1.54154 1.54739 1.56376 1.57228 1.59269 1.59336 1.60303 1.61819 1.62656 1.63335 1.63814 1.64697 1.65835 1.66577 1.68596 1.70501 1.71377 1.72409 1.74337 1.75420 1.76552 1.78042 1.80065 1.80935 1.82169 1.84695 1.87241 1.89136 1.90029 1.92311 1.94547 1.96540 1.99197 2.00479 2.01302 2.01945 2.03775 2.05886 2.08919 2.09666 2.10047 2.11096 2.15046 2.17254 2.19600 2.20812 2.23005 2.23265 2.25316 2.28611 2.30006 2.30810 2.31962 2.37528 2.45261 2.54244 2.58824 2.61657 2.64808 2.67874 2.70941 2.71319 2.73440 2.74650 2.75199 2.76087 2.77227 2.78878 2.80361 2.81330 2.82972 2.83814 2.85465 2.86904 2.88164 2.93205 2.97175 2.99008 2.99845 3.06023 3.09550 3.11778 3.13074 3.15655 3.16367 3.18390 3.19850 3.21734 3.23756 3.24830 3.26391 3.28174 3.29476 3.30420 3.31574 3.31934 3.33136 3.34393 3.35302 3.35570 3.36849 3.37972 3.39039 3.39870 3.41576 3.42215 3.42593 3.43332 3.43807 3.44928 3.45675 3.46807 3.48409 3.48667 3.48878 3.50484 3.50950 3.51821 3.53406 3.54084 3.55184 3.56131 3.56677 3.59538 3.61329 3.65340 3.68346 3.75746 3.78139 3.78311 3.81294 3.83192 3.84574 3.90729 3.92927 3.98010 3.99303 4.01755 4.02144 4.03506 4.04883 4.07141 4.08206 4.09800 4.12799 4.15266 4.16159 4.17658 4.18046 4.20223 4.20866 4.22890 4.24805 4.25640 4.27653 4.30390 4.32058 4.32780 4.33387 4.35429 4.35725 4.38144 4.39380 4.40589 4.60859 4.61853 4.62325 4.63106 4.63973 4.66714 4.67587 4.68255 4.69737 4.70714 4.70771 4.71788 4.72604 4.75013 4.76061 4.77289 4.78129 4.80400 4.81151 4.81422 4.81826 4.83716 4.84883 4.86033 4.86769 4.88372 4.92008 4.94305 4.97696 4.98066 4.99691 5.01212 5.05453 5.06211 5.06897 5.08488 5.08769 5.09799 5.12061 5.12836 5.13741 5.14134 5.14920 5.15573 5.16998 5.17529 5.18716 5.20655 5.21333 5.22400 5.23846 5.24884 5.25339 5.25965 5.26984 5.27970 5.28338 5.28393 5.28993 5.30389 5.30893 5.31264 5.34392 5.34988 5.36830 5.37137 5.38348 5.39396 5.40250 5.42097 5.43341 5.44589 5.45431 5.45645 5.47274 5.48748 5.49243 5.51486 5.52916 5.54351 5.54658 5.55139 5.55698 5.56631 5.57404 5.58233 5.59222 5.60150 5.60641 5.62202 5.63100 5.63661 5.67766 5.69228 5.70003 5.71646 5.72218 5.72995 5.74796 5.75096 5.76130 5.77391 5.80160 5.82515 5.83263 5.85038 5.88251 5.90578 5.95442 6.09684 6.41783 6.45848 6.50701 6.53572 6.56780 6.59498 6.64359 6.64975 6.65262 6.65603 6.66289 6.71387 6.74778 6.76336 6.76504 6.78112 6.86172 6.87403 6.90088 6.92310 6.93546 6.95810 6.96652 6.97510 6.97969 6.98790 6.99922 7.00355 7.02332 7.02632 7.03712 7.05215 7.07469 7.08509 7.09473 7.11610 7.14282 7.15177 7.19625 7.23269 7.33940 7.37019 7.43791 7.45757 7.48667 7.65438 8.02796 8.05107 14.33971 14.34156 14.36382 14.37024 14.37551 14.38533 14.38595 14.39047 14.39240 14.39541 14.39875 14.40866 14.42112 14.42493 14.42513 14.43539 14.44536 14.44965 14.45995 14.46670 14.47405 14.47980 14.48166 14.48360 14.48999 14.50069 14.60317 14.64667 14.65128 14.65834 14.66493 14.67380 14.67763 14.68664 14.69177 14.79134 14.94561 14.99406 15.02257 15.03343 15.04359 15.05233 15.06392 15.08808 15.09747 16.01581 19.33577 19.34845 19.36312 19.37088 19.37801 19.39696 19.41349 19.43121 19.45725 19.47096 19.51467 19.58293 19.61262 19.64585 19.66883 49.98150 49.99149 50.00524 50.02348 50.03767 50.05176 50.07125 50.08077 50.09958 66.98943 67.06575 67.09637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.197818 -0.455413 -0.399167 -0.452474 -1.115848 0.585155 0.672557 0.288702 0.417623 0.307257 -0.715623 0.394426 -0.695906 0.232653 0.306862 0.449501 -0.678459 0.256261 -0.665864 0.385481 -0.610370 0.311067 -0.635422 0.368481 0.267735 -0.726674 0.389925 0.334479 -0.808874 0.261849 0.532262 -0.00000 3.2961 1.4588 3.3562 4.9251 -78.1278 -64.6047 -88.6956 -1.9072 4.0532 1.2572 -0.9851 12.5380 -11.5529 -1.9072 4.0532 1.2572 -26.5474 -23.2942 1.4659 66.8527 39.8771 55.5976 4.1784 1.6550 7.3931 4.8988 -1877.3770 -1139.0362 -855.9238 -32.6804 30.1299 25.9254 -16.1992 76.5518 36.9522 -484.0886 -426.9742 -390.4754 33.3799 -2.5661 14.8189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.044553 RMSD=2.411e-09 Dipole=-0.1718092,1.9026087,-0.3243006 Quadrupole=8.3645537,0.5104733,-8.875027,3.0601173,-2.2000847,1.966572 PG=C01 [X(B1F3H18O9)] 0 -0.3668450568 -1.93531592 -0.5376947161 0 0.5472161447 -1.431794726 0.4368053647 0 0.0167170185 -3.1747674615 -0.965631215 0 -1.6643719173 -1.9010025547 0.0077676261 0 -0.3726805806 -1.0007336225 -1.7277709549 0 0.5132410365 -0.9241474248 -2.2227966984 0 -0.7835690973 -0.0760205976 -1.5797285976 0 2.4295053265 -0.941303593 0.041395639 0 1.506404117 2.4629982484 0.7035446297 0 0.5282148585 -0.4912628723 2.1329301715 0 -1.4695888039 1.2662682805 -1.3336530121 0 -0.9318942154 1.9505586031 -0.8872398567 0 1.9187179246 -0.677316146 -2.8123920146 0 2.3283849429 -1.3785073994 -3.3281356944 0 -2.2310239825 1.1057125387 -0.7475227275 0 2.4897163058 -0.5187218626 -2.015335195 0 2.2873128403 1.9540323694 1.0187435151 0 2.9276731762 2.5958052258 1.341327083 0 3.0391767265 -0.3527629562 -0.4268043112 0 2.8913355575 0.517063758 -0.0117124163 0 0.6423289386 0.2761080628 2.7121660771 0 1.3555522215 0.7871940225 2.2942967846 0 -3.1747409818 0.2619023742 0.667791329 0 -2.7544005182 -0.61100822 0.5498813066 0 -4.1224645776 0.1073139009 0.7315076386 0 -1.4760543416 1.9431752474 2.2552171247 0 -0.7949031816 1.3110500092 2.5821817778 0 -2.1803518097 1.3892914716 1.8787646351 0 -0.1266017551 3.0691793429 0.3389198901 0 -0.2970781581 4.0113483479 0.2402578762 0 -0.6844777634 2.7412876822 1.1137049355