Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-BF3/ CONF65 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0752,-1.6605,-.1823;-1.0809,-2.6009,-.2186;1.1828,-2.2245,-.2538;-.2516,-.7764,-1.2959;-.1814,-.8798,1.0865;.6368,-.3302,1.3778;-1.0656,-.3154,1.2426;1.7376,3.6157,.0142;-3.1187,-1.7213,-.4394;-2.2244,.4732,1.3782;-2.0536,1.4025,1.1055;1.7938,.5675,1.7223;2.5564,.2424,1.1945;-2.8733,.0986,.7481;1.6124,1.4553,1.3796;1.139,2.8689,.0765;1.2963,2.313,-.7175;-3.5836,-.8902,-.5869;-3.2013,-.5544,-1.4008;3.5624,-.3735,-.1293;3.2184,-1.2709,-.1817;3.1609,.076,-.8834;1.586,1.0534,-1.8838;1.5918,1.2115,-2.8301;.9093,.3648,-1.7232;-1.5917,3.0108,.6582;-1.7084,3.6035,1.4025;-.6453,3.0458,.4336; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084044/Gau-11504.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084044/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF65/o #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 8h2O-BF3/ CONF65 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 28 23 19 21 22 24 25 27 28 1.3774 1.3805 1.4328 1.4935 1.683 1.0278 1.0605 1.5043 1.4082 0.959 0.9636 0.9835 0.979 1.7321 0.9828 0.9687 1.773 1.8067 0.9819 1.8283 1.741 0.9598 0.9625 0.9654 0.9594 0.9787 0.9586 0.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 13 13 21 17 17 24 11 11 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 20 18 17 28 28 14 19 19 21 22 22 24 25 25 27 28 28 112.6484 108.1126 109.1055 108.9056 108.8093 109.2096 122.0592 117.6245 117.5509 109.7183 111.0721 105.6201 107.3444 106.0476 108.7767 104.9799 162.9652 160.9979 106.7614 123.1225 111.6588 99.748 103.8524 106.1722 99.3042 100.6926 104.0626 122.8574 106.5011 106.3749 109.9476 110.6259 105.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 10 16 4 16 5 5 10 16 4 16 6 7 11 17 25 28 6 7 11 17 25 28 12 10 26 23 23 26 12 10 26 23 23 26 21 8 4 5 12 1 21 8 4 5 12 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.8322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.671 177.4747 169.1311 174.9147 172.6336 174.7716 177.546 185.1006 185.2292 181.6695 177.1556 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 12 12 10 10 19 8 8 28 28 8 8 17 17 13 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 14 14 14 16 16 16 16 16 16 16 16 20 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 26 26 26 26 14 14 13 13 20 20 18 18 18 23 23 23 23 26 26 26 26 21 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 27 28 27 28 18 18 20 20 21 22 9 19 9 24 25 24 25 11 27 11 27 22 -170.6867 -47.984 70.7164 163.3401 -62.0292 40.0761 174.7068 -78.6842 55.9464 -77.9881 149.2816 -96.394 18.9338 40.0597 155.3876 -17.704 94.0171 -153.2702 -41.5491 -117.7269 -1.9936 127.5668 -116.7 -10.0694 108.5136 42.9074 -72.1598 -70.9572 35.393 39.2693 -68.354 107.6234 -55.3271 -178.7448 86.9557 -36.462 -163.5028 -45.8837 65.8626 -176.5182 103.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 944.2378349223 28 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= 360 RedAO= T EigKep= 2.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 35 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00087 0.00199 0.00307 0.00343 0.00450 0.00618 0.00819 0.01034 0.01242 0.01417 0.01642 0.01848 0.02114 0.02386 0.02557 0.02789 0.02901 0.03184 0.03357 0.03511 0.03760 0.04247 0.04988 0.05585 0.05666 0.05803 0.06384 0.06527 0.06553 0.07229 0.07593 0.07842 0.07976 0.08682 0.09212 0.09314 0.09665 0.10851 0.11237 0.11542 0.11744 0.12250 0.12405 0.13480 0.14217 0.14910 0.15347 0.16151 0.16516 0.17451 0.18516 0.20162 0.21393 0.27212 0.30749 0.34520 0.35378 0.42158 0.46075 0.48806 0.49442 0.50347 0.50498 0.50890 0.51783 0.52478 0.53697 0.54659 0.55014 0.55226 0.55546 0.55629 0.55765 0.56171 0.63681 0.77552 1.34964 -2.31271550e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.63051 2.62667 2.71493 2.82490 3.19523 1.93197 1.97950 2.91575 2.75293 1.81889 1.83553 1.85246 1.85244 3.36551 1.86068 1.83702 3.38855 3.41784 1.85901 3.49923 3.35425 1.81703 1.82986 1.83215 1.81887 1.85431 1.81718 1.84438 1.97305 1.89396 1.89313 1.90674 1.89881 1.89683 2.26504 1.99860 1.98571 1.90962 1.91077 1.86428 1.88510 1.84595 1.93094 1.82743 2.81395 2.77666 1.86300 2.12470 1.96008 1.75521 1.84906 2.15886 1.73356 1.79917 1.81785 2.16061 1.80738 1.86027 2.05099 2.02868 1.85716 3.11306 3.10574 3.07055 2.88484 2.94617 3.01271 3.06266 3.07920 3.29025 3.19558 3.17443 3.11757 -2.78589 -0.62762 1.44187 3.01655 -1.05231 0.86380 3.07812 -1.21068 1.00365 -1.50819 2.46451 -1.54267 0.47820 0.69192 2.71279 -0.42742 1.52586 -2.64820 -0.69492 -2.26218 -0.07283 2.00726 -2.08658 0.12707 2.18099 0.67948 -1.36106 -1.00951 0.85823 -0.11610 -2.16513 2.04902 -0.95850 -3.05844 1.50988 -0.59006 -2.78030 -0.47051 1.24179 -2.73161 1.85254 0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00003 -0.00008 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00007 0.00000 -0.00007 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00007 0.00001 -0.00001 0.00002 0.00006 0.00001 0.00001 0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00005 -0.00002 -0.00001 -0.00000 0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00006 0.00004 0.00008 -0.00007 -0.00007 0.00004 -0.00002 0.00004 0.00006 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00000 0.00003 0.00008 0.00005 -0.00011 -0.00007 -0.00011 -0.00007 0.00013 0.00011 0.00010 0.00008 0.00024 0.00016 0.00017 0.00009 0.00001 0.00009 -0.00025 -0.00020 0.00023 0.00024 0.00011 0.00019 -0.00007 0.00001 -0.00007 0.00001 -0.00007 -0.00017 -0.00026 -0.00015 -0.00024 0.00005 0.00003 0.00007 -0.00013 0.00002 -0.00026 -0.00001 0.00003 0.00002 -0.00008 -0.00000 -0.00000 -0.00001 -0.00000 0.00020 0.00000 -0.00000 -0.00013 -0.00008 -0.00000 0.00018 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00008 -0.00011 -0.00001 -0.00001 0.00001 -0.00006 -0.00000 0.00001 -0.00004 0.00007 0.00002 0.00003 0.00002 0.00001 0.00001 0.00005 0.00008 0.00002 -0.00007 0.00005 0.00005 0.00000 0.00002 0.00007 -0.00004 -0.00008 -0.00009 0.00001 0.00003 0.00010 -0.00001 -0.00019 0.00032 0.00005 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00015 -0.00026 -0.00029 -0.00029 -0.00007 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00013 0.00010 0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00001 -0.00003 -0.00000 -0.00003 -0.00018 0.00000 -0.00014 -0.00014 -0.00021 0.00010 0.00003 -0.00014 -0.00012 0.00022 0.00017 0.00005 -0.00021 -0.00019 -0.00010 -0.00007 0.00013 0.00003 0.00010 -0.00000 0.00007 0.00001 0.00005 -0.00010 0.00003 -0.00031 0.00001 0.00000 -0.00006 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00022 0.00000 -0.00000 -0.00012 -0.00000 -0.00000 0.00011 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00003 0.00006 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00005 0.00003 -0.00000 -0.00008 0.00005 0.00010 -0.00001 0.00002 0.00009 -0.00003 -0.00013 -0.00010 0.00000 0.00003 0.00004 0.00003 -0.00011 0.00025 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00018 -0.00027 -0.00029 -0.00030 -0.00006 -0.00002 -0.00000 0.00004 -0.00001 0.00003 0.00021 0.00015 -0.00010 -0.00007 -0.00006 -0.00003 0.00009 0.00010 0.00006 0.00008 0.00021 -0.00002 0.00018 -0.00005 -0.00013 -0.00011 -0.00015 -0.00018 0.00009 0.00012 0.00033 0.00036 -0.00002 -0.00021 -0.00026 -0.00009 -0.00014 -0.00004 -0.00023 -0.00005 -0.00024 0.00012 2.63052 2.62672 2.71483 2.82493 3.19492 1.93198 1.97951 2.91569 2.75292 1.81889 1.83553 1.85245 1.85243 3.36573 1.86069 1.83702 3.38843 3.41784 1.85901 3.49934 3.35423 1.81703 1.82986 1.83215 1.81887 1.85433 1.81718 1.84437 1.97303 1.89398 1.89312 1.90674 1.89878 1.89689 2.26500 1.99860 1.98569 1.90966 1.91077 1.86429 1.88512 1.84596 1.93096 1.82743 2.81394 2.77665 1.86299 2.12473 1.96012 1.75524 1.84905 2.15878 1.73361 1.79927 1.81785 2.16063 1.80748 1.86025 2.05086 2.02858 1.85716 3.11309 3.10578 3.07057 2.88473 2.94642 3.01269 3.06269 3.07921 3.29029 3.19560 3.17444 3.11775 -2.78616 -0.62791 1.44157 3.01649 -1.05233 0.86380 3.07816 -1.21069 1.00367 -1.50799 2.46466 -1.54277 0.47813 0.69186 2.71276 -0.42734 1.52597 -2.64814 -0.69483 -2.26197 -0.07285 2.00744 -2.08663 0.12694 2.18088 0.67933 -1.36124 -1.00942 0.85836 -0.11577 -2.16477 2.04900 -0.95871 -3.05871 1.50980 -0.59020 -2.78033 -0.47074 1.24174 -2.73185 1.85265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000617 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093822e-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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 28 23 19 21 22 24 25 27 28 1.392 1.39 1.4367 1.4949 1.6908 1.0224 1.0475 1.543 1.4568 0.9625 0.9713 0.9803 0.9803 1.7809 0.9846 0.9721 1.7931 1.8086 0.9837 1.8517 1.775 0.9615 0.9683 0.9695 0.9625 0.9813 0.9616 0.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 13 13 21 17 17 24 11 11 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 20 18 17 28 28 14 19 19 21 22 22 24 25 25 27 28 28 113.0477 108.5159 108.4686 109.2483 108.7939 108.6804 129.7772 114.5113 113.7728 109.4134 109.4789 106.8156 108.0083 105.7653 110.6345 104.7038 161.2274 159.0907 106.742 121.7363 112.3042 100.566 105.9432 123.6935 99.3259 103.0848 104.1553 123.7937 103.5554 106.5859 117.5131 116.2347 106.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 16 4 16 5 5 10 16 4 6 7 11 17 25 28 6 7 11 17 25 12 10 26 23 23 26 12 10 26 23 23 21 8 4 5 12 1 21 8 4 5 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9456 175.9294 165.2894 168.8031 172.6158 175.4777 176.425 188.5172 183.0934 181.8814 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 12 12 10 10 19 8 8 28 28 8 8 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 14 14 14 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 26 26 26 26 14 14 13 13 20 20 18 18 18 23 23 23 23 26 26 26 26 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 27 28 27 28 18 18 20 20 21 22 9 19 9 24 25 24 25 11 27 11 27 -159.6195 -35.9599 82.6129 172.8358 -60.293 49.4921 176.3634 -69.3666 57.5046 -86.4132 141.206 -88.3884 27.3988 39.6442 155.4314 -24.4894 87.4255 -151.7308 -39.8158 -129.6133 -4.1729 115.0075 -119.5521 7.2808 124.9615 38.9314 -77.9833 -57.8406 49.1732 -6.6522 -124.0526 117.4004 -54.9181 -175.2359 86.51 -33.8079 -159.2992 -26.9582 71.1494 -156.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295295296 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0752,-1.6605,-.1823;-1.0809,-2.6009,-.2186;1.1828,-2.2245,-.2538;-.2516,-.7764,-1.2959;-.1814,-.8798,1.0865;.6368,-.3302,1.3778;-1.0656,-.3154,1.2426;1.7376,3.6156,.0142;-3.1187,-1.7213,-.4394;-2.2244,.4731,1.3782;-2.0536,1.4025,1.1055;1.7938,.5675,1.7223;2.5565,.2424,1.1945;-2.8733,.0986,.7481;1.6124,1.4553,1.3796;1.139,2.8689,.0765;1.2964,2.313,-.7174;-3.5836,-.8902,-.5869;-3.2013,-.5544,-1.4008;3.5624,-.3735,-.1293;3.2184,-1.2709,-.1817;3.1609,.076,-.8834;1.586,1.0534,-1.8838;1.5918,1.2115,-2.8301;.9093,.3648,-1.7232;-1.5917,3.0108,.6582;-1.7084,3.6035,1.4025;-.6453,3.0458,.4336; 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0.6210313 0.4900063 0.3526264 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 2.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -1.36265308e+00 2.06367193e+00 1.61909614e+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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000809960 -0.001173435 0.003988011 -0.008959881 -0.002797573 0.000793047 0.009502567 -0.000380841 0.000539829 -0.001033274 0.006973967 -0.003943443 -0.000082437 0.001189713 0.002417369 -0.002743731 -0.002550506 -0.001736311 0.003631584 -0.002416500 -0.001620421 0.001848318 0.002958479 -0.000272623 0.002988102 -0.005081884 0.000019526 -0.001651874 0.000933193 0.001735572 -0.000731336 0.000274461 -0.000316306 0.000374478 -0.000349181 0.002261963 0.002017197 0.000472614 -0.000380899 -0.001947831 -0.000053400 -0.001053780 0.000000577 0.003223974 -0.000835230 -0.002546062 -0.002156824 0.003346820 0.001349415 -0.000779297 -0.002526723 -0.001666476 0.001897606 0.003360141 0.001132077 0.001006452 -0.004052928 0.001410960 0.001669680 0.002818132 -0.001868037 -0.004909781 -0.000857414 -0.001615996 0.002130173 -0.003842563 0.003123167 0.000797870 0.003360325 0.000122779 0.000398149 -0.003191342 -0.002535906 -0.002738723 -0.000642924 -0.002104626 -0.002881784 -0.000921436 -0.000856432 0.003274334 0.002370918 0.003652640 0.001069064 -0.000817311 0.009502567 0.002698026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.510813137597 -936.510813420756 -0.000000283159 -936.510813418411 0.000000002345 -936.510813426266 -0.000000007855 -936.510813426436 -0.000000000170 -936.510813426443 -0.000000000007 -936.510813426 6 9.336469672921e+02 -4.109766656950e+03 1.295235553325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT22617.100S Fri May 5 10:37:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.896798 -0.350911 -0.373675 -0.394587 -0.920506 0.561532 0.544528 0.300257 0.275568 -0.776641 0.431418 -0.681889 0.355989 0.401493 0.331576 -0.712209 0.390874 -0.513710 0.251387 -0.549890 0.281907 0.303280 -0.651940 0.313681 0.281267 -0.654861 0.270537 0.388728 -0.00000 -24.65961 -24.65235 -24.65185 -19.17444 -19.17263 -19.16468 -19.14774 -19.13880 -19.13515 -19.13255 -19.13028 -6.87449 -1.21261 -1.16922 -1.16859 -1.06873 -1.06715 -1.05580 -1.03817 -1.03106 -1.02962 -1.01716 -1.01266 -0.60367 -0.59200 -0.58812 -0.57990 -0.56265 -0.55959 -0.54833 -0.54496 -0.54240 -0.53370 -0.51442 -0.50435 -0.46482 -0.44686 -0.44306 -0.43498 -0.43162 -0.42063 -0.41624 -0.40699 -0.40506 -0.40284 -0.38978 -0.38512 -0.37973 -0.37323 -0.36774 -0.36469 -0.34299 -0.33832 -0.33721 -0.32536 -0.32233 -0.02856 0.00547 0.00616 0.02954 0.03169 0.05304 0.06408 0.07589 0.08403 0.09386 0.09591 0.11247 0.11458 0.11891 0.12373 0.13734 0.14879 0.15116 0.15139 0.15407 0.16201 0.16502 0.17118 0.18118 0.18406 0.19364 0.19657 0.20188 0.20652 0.21043 0.22018 0.22089 0.22740 0.23349 0.23828 0.24512 0.25172 0.25499 0.25961 0.26766 0.27141 0.27396 0.27899 0.28467 0.29020 0.29538 0.30034 0.30417 0.31329 0.31555 0.33175 0.34363 0.34865 0.35251 0.36952 0.37223 0.37396 0.38103 0.39735 0.41669 0.42307 0.44032 0.44466 0.45762 0.48229 0.48533 0.49283 0.50745 0.51546 0.52076 0.52546 0.54047 0.55199 0.55343 0.56082 0.57212 0.57906 0.58734 0.59825 0.60573 0.61624 0.62623 0.63311 0.64347 0.65557 0.68344 0.68915 0.78235 0.91641 0.92961 0.93841 0.95850 0.96221 0.97053 0.97926 0.98247 0.98856 0.99367 0.99519 1.01579 1.02116 1.02964 1.03680 1.03944 1.05208 1.05597 1.06782 1.07159 1.08865 1.09309 1.10334 1.12119 1.14257 1.17776 1.21411 1.22703 1.25052 1.26152 1.26456 1.28024 1.28353 1.28621 1.29132 1.30107 1.31536 1.32500 1.34047 1.34740 1.35652 1.36118 1.37913 1.39372 1.39981 1.40223 1.40802 1.41507 1.44105 1.45051 1.45535 1.48092 1.48463 1.49026 1.49894 1.51737 1.53864 1.54454 1.54868 1.56521 1.57340 1.60084 1.60845 1.61588 1.63948 1.64437 1.65825 1.67621 1.68884 1.70202 1.72751 1.73223 1.75759 1.78607 1.79785 1.82818 1.87648 1.96816 1.98515 2.00049 2.00601 2.00790 2.02968 2.07573 2.10007 2.11028 2.17047 2.20315 2.21523 2.23091 2.24117 2.27024 2.27536 2.29784 2.32934 2.34389 2.37459 2.40086 2.41439 2.44434 2.47510 2.48729 2.50472 2.51179 2.61123 2.63685 2.65084 2.66668 2.67656 2.71289 2.74161 2.75507 2.76408 2.79129 2.87290 2.88745 3.02904 3.06898 3.08726 3.09390 3.10109 3.10890 3.11842 3.12611 3.13503 3.15218 3.16137 3.16778 3.18966 3.21315 3.24548 3.26843 3.28350 3.29018 3.29525 3.30183 3.32220 3.32745 3.33194 3.45610 3.63229 3.66260 3.66695 3.69067 3.69633 3.71527 3.72144 3.78168 3.79761 3.80081 3.80258 3.81286 3.83554 3.84138 3.86702 3.87712 3.88318 3.88947 3.89106 3.90122 3.91794 3.92440 3.93040 3.94770 3.98396 4.07816 4.24196 4.24775 4.38496 4.64743 4.66807 4.95419 4.98275 4.98683 4.99057 5.00578 5.01181 5.03773 5.09971 5.33023 5.35471 5.37343 5.37815 5.40358 5.42671 5.43539 5.55229 5.60870 5.62732 5.63755 5.64540 5.65778 5.68311 5.69466 5.80447 6.30844 6.33676 6.37635 6.40991 6.44163 6.46254 6.51057 6.64551 6.69565 14.54770 49.85775 49.86793 49.87158 49.88501 49.90196 49.91243 49.94474 49.96131 66.82774 66.84070 66.85186 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.883774 -0.348974 -0.374088 -0.386979 -0.872401 0.556335 0.546421 0.299955 0.285453 -0.759550 0.425752 -0.685982 0.352937 0.406256 0.337407 -0.702236 0.380941 -0.580156 0.265621 -0.568289 0.286346 0.308113 -0.653773 0.313868 0.287956 -0.665360 0.276170 0.384483 -0.00000 -1.28795052e+00 2.10240257e+00 1.96455857e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2736 5.3438 4.9934 8.0129 -75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530 -4.0865 3.2766 0.8099 -9.0337 -2.4714 -1.9530 -18.7039 79.0892 54.8107 -23.1149 38.5070 56.8055 -3.1210 -8.3260 -7.3602 2.6662 -2015.7957 -1052.8943 -447.6195 -169.0612 39.4940 -59.3137 -57.0242 -47.9140 5.9376 -499.2675 -323.6357 -321.1924 12.9294 -7.8635 -4.7321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5108134 4.466E-9 9.149E-6 -7.1667931,5.8720397,1.2947534,3.5916779,-0.6259165,1.1422957 C01 [X(B1F3H16O8)] 0.2348641 2.7261831 -1.5656207 -0.000009021 0.000056584 -0.000015793 -0.000012172 -0.000010331 -0.000000322 0.000013086 -0.000010573 -0.000000090 0.000009543 -0.000023554 0.000008751 0.000000479 -0.000012245 -0.000001379 -0.000000996 0.000000920 -0.000001463 0.000004746 0.000004093 0.000000699 -0.000000896 -0.000003601 0.000004185 -0.000005277 0.000001442 0.000000651 -0.000007419 0.000003015 -0.000006048 0.000001875 -0.000014254 0.000003857 -0.000005539 -0.000000021 -0.000000920 0.000006789 -0.000002339 -0.000004591 -0.000000098 -0.000002036 0.000003669 0.000002134 0.000000532 0.000002940 0.000007835 0.000003370 -0.000009579 0.000001569 -0.000003868 0.000003680 0.000009517 0.000000035 -0.000007927 -0.000000868 0.000001705 0.000002988 -0.000011492 0.000003687 0.000007358 0.000003423 0.000000246 -0.000001036 0.000004067 -0.000003101 0.000001860 0.000002494 0.000009736 0.000000562 -0.000001224 -0.000002516 0.000000053 -0.000006402 -0.000004600 0.000008091 0.000008279 0.000017968 -0.000006087 -0.000001884 -0.000003684 -0.000000067 -0.000012549 -0.000006609 0.000005958 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0774,-1.5493,-.1775;-1.1486,-2.4211,-.3518;1.1578,-2.1803,-.2662;-.1575,-.5222,-1.179;-.1982,-.9142,1.1703;.6037,-.3416,1.4428;-1.0796,-.3632,1.3;1.8472,3.6744,.1409;-2.8993,-1.7657,-.5143;-2.2962,.434,1.381;-2.1115,1.3449,1.0693;1.8086,.5749,1.7413;2.551,.2268,1.1962;-2.9425,.0284,.7656;1.6503,1.471,1.3994;1.281,2.8961,.1278;1.4948,2.404,-.6968;-3.6527,-1.1647,-.3934;-3.9525,-.9358,-1.2778;3.4643,-.4773,-.1769;2.9808,-1.3104,-.2763;3.173,.0573,-.9315;1.7742,1.1491,-1.9206;1.7949,1.3201,-2.8676;1.0445,.5114,-1.767;-1.503,2.9479,.5878;-1.7349,3.6968,1.1447;-.5432,3.0135,.4232; Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-BF3/ CONF65 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0774,-1.5493,-.1776;-1.1486,-2.4211,-.3518;1.1578,-2.1803,-.2662;-.1575,-.5222,-1.179;-.1982,-.9142,1.1703;.6037,-.3416,1.4428;-1.0796,-.3632,1.3;1.8472,3.6744,.1409;-2.8993,-1.7657,-.5143;-2.2962,.434,1.381;-2.1115,1.3449,1.0693;1.8086,.5749,1.7413;2.551,.2268,1.1962;-2.9425,.0284,.7656;1.6503,1.471,1.3994;1.281,2.8961,.1278;1.4948,2.404,-.6968;-3.6527,-1.1647,-.3934;-3.9525,-.9358,-1.2778;3.4643,-.4773,-.1769;2.9808,-1.3104,-.2763;3.173,.0573,-.9315;1.7742,1.1491,-1.9206;1.7949,1.3201,-2.8676;1.0445,.5114,-1.767;-1.503,2.9479,.5878;-1.7349,3.6968,1.1447;-.5432,3.0135,.4232; Optimization 8h2O-BF3/ CONF65 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/gas/CONF65/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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 28 23 19 21 22 24 25 27 28 1.392 1.39 1.4367 1.4949 1.6908 1.0224 1.0475 1.543 1.4568 0.9625 0.9713 0.9803 0.9803 1.7809 0.9846 0.9721 1.7931 1.8086 0.9837 1.8517 1.775 0.9615 0.9683 0.9695 0.9625 0.9813 0.9616 0.976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 13 13 21 17 17 24 11 11 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 20 18 17 28 28 14 19 19 21 22 22 24 25 25 27 28 28 113.0477 108.5159 108.4686 109.2483 108.7939 108.6804 129.7772 114.5113 113.7728 109.4134 109.4789 106.8156 108.0083 105.7653 110.6345 104.7038 161.2274 159.0907 106.742 121.7363 112.3042 100.566 105.9432 123.6935 99.3259 103.0848 104.1553 123.7937 103.5554 106.5859 117.5131 116.2347 106.4073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 10 16 4 16 5 5 10 16 4 16 6 7 11 17 25 28 6 7 11 17 25 28 12 10 26 23 23 26 12 10 26 23 23 26 21 8 4 5 12 1 21 8 4 5 12 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9456 175.9294 165.2894 168.8031 172.6158 175.4777 176.425 188.5172 183.0934 181.8814 178.6237 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 12 12 10 10 19 8 8 28 28 8 8 17 17 13 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 14 14 14 16 16 16 16 16 16 16 16 20 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 26 26 26 26 14 14 13 13 20 20 18 18 18 23 23 23 23 26 26 26 26 21 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 27 28 27 28 18 18 20 20 21 22 9 19 9 24 25 24 25 11 27 11 27 22 -159.6195 -35.9599 82.6129 172.8358 -60.293 49.4921 176.3634 -69.3666 57.5046 -86.4132 141.206 -88.3884 27.3988 39.6442 155.4314 -24.4894 87.4255 -151.7308 -39.8158 -129.6133 -4.1729 115.0075 -119.5521 7.2808 124.9615 38.9314 -77.9833 -57.8406 49.1732 -6.6522 -124.0526 117.4004 -54.9181 -175.2359 86.51 -33.8079 -159.2992 -26.9582 71.1494 -156.5096 106.1425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00054 0.00069 0.00113 0.00159 0.00223 0.00315 0.00452 0.00571 0.00591 0.00634 0.00805 0.00834 0.00969 0.00996 0.01053 0.01168 0.01260 0.01408 0.01446 0.01530 0.01613 0.01716 0.01792 0.01948 0.02064 0.02098 0.02222 0.02296 0.02380 0.02471 0.02909 0.02983 0.03186 0.03706 0.03940 0.04321 0.04738 0.05514 0.05624 0.06031 0.06751 0.07169 0.07370 0.07794 0.08476 0.09098 0.10195 0.10337 0.10949 0.12884 0.13389 0.14211 0.16772 0.21898 0.24043 0.27011 0.28922 0.29832 0.36303 0.39702 0.45726 0.45941 0.46902 0.47050 0.47406 0.48516 0.49230 0.49708 0.50414 0.51451 0.53875 0.53918 0.54149 0.54214 0.63570 0.83820 1.18304 Angle between quadratic step and forces= 73.80 degrees. 1 2 0.00033219 0.00000029 0.00000012 0.00000004 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 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 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 2.63051 2.62667 2.71493 2.82490 3.19523 1.93197 1.97950 2.91575 2.75293 1.81889 1.83553 1.85246 1.85244 3.36551 1.86068 1.83702 3.38855 3.41784 1.85901 3.49923 3.35425 1.81703 1.82986 1.83215 1.81887 1.85431 1.81718 1.84438 1.97305 1.89396 1.89313 1.90674 1.89881 1.89683 2.26504 1.99860 1.98571 1.90962 1.91077 1.86428 1.88510 1.84595 1.93094 1.82743 2.81395 2.77666 1.86300 2.12470 1.96008 1.75521 1.84906 2.15886 1.73356 1.79917 1.81785 2.16061 1.80738 1.86027 2.05099 2.02868 1.85716 3.11306 3.10574 3.07055 2.88484 2.94617 3.01271 3.06266 3.07920 3.29025 3.19558 3.17443 3.11757 -2.78589 -0.62762 1.44187 3.01655 -1.05231 0.86380 3.07812 -1.21068 1.00365 -1.50819 2.46451 -1.54267 0.47820 0.69192 2.71279 -0.42742 1.52586 -2.64820 -0.69492 -2.26218 -0.07283 2.00726 -2.08658 0.12707 2.18099 0.67948 -1.36106 -1.00951 0.85823 -0.11610 -2.16513 2.04902 -0.95850 -3.05844 1.50988 -0.59006 -2.78030 -0.47051 1.24179 -2.73161 1.85254 0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00016 -0.00004 -0.00034 0.00005 -0.00006 -0.00024 0.00015 -0.00001 -0.00001 -0.00004 0.00000 0.00063 0.00004 0.00000 -0.00062 -0.00028 0.00000 0.00053 -0.00026 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00005 0.00015 0.00009 0.00011 0.00009 -0.00002 -0.00004 -0.00004 -0.00002 -0.00011 0.00014 0.00004 0.00007 0.00013 0.00004 0.00012 -0.00008 0.00016 0.00007 0.00007 0.00031 0.00024 0.00006 -0.00002 0.00007 -0.00008 -0.00033 -0.00035 -0.00000 0.00005 0.00007 0.00010 -0.00005 0.00075 0.00003 0.00012 -0.00002 -0.00004 -0.00018 -0.00031 0.00032 -0.00124 -0.00129 -0.00128 0.00009 0.00024 0.00021 0.00036 0.00016 0.00032 0.00089 0.00086 -0.00008 -0.00015 0.00014 0.00007 0.00024 0.00031 0.00000 0.00007 0.00011 -0.00054 0.00016 -0.00049 -0.00075 -0.00083 -0.00074 -0.00087 0.00066 0.00087 0.00091 0.00064 0.00027 -0.00067 -0.00052 -0.00058 -0.00044 0.00020 -0.00042 0.00021 -0.00041 0.00036 0.00008 0.00008 -0.00016 -0.00004 -0.00034 0.00005 -0.00006 -0.00024 0.00015 -0.00001 -0.00001 -0.00004 0.00000 0.00063 0.00004 0.00000 -0.00062 -0.00028 0.00000 0.00053 -0.00026 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00005 0.00015 0.00009 0.00011 0.00009 -0.00002 -0.00004 -0.00004 -0.00002 -0.00011 0.00014 0.00004 0.00007 0.00013 0.00004 0.00012 -0.00008 0.00016 0.00007 0.00007 0.00031 0.00024 0.00006 -0.00002 0.00007 -0.00008 -0.00033 -0.00035 -0.00000 0.00005 0.00007 0.00010 -0.00005 0.00075 0.00003 0.00012 -0.00002 -0.00004 -0.00018 -0.00031 0.00032 -0.00124 -0.00129 -0.00128 0.00009 0.00024 0.00021 0.00036 0.00016 0.00032 0.00089 0.00086 -0.00008 -0.00015 0.00014 0.00007 0.00024 0.00031 0.00000 0.00007 0.00011 -0.00054 0.00016 -0.00049 -0.00075 -0.00083 -0.00074 -0.00087 0.00066 0.00087 0.00091 0.00064 0.00027 -0.00067 -0.00052 -0.00058 -0.00044 0.00020 -0.00042 0.00021 -0.00041 0.00036 2.63059 2.62675 2.71476 2.82486 3.19489 1.93202 1.97945 2.91551 2.75308 1.81888 1.83552 1.85242 1.85244 3.36614 1.86072 1.83703 3.38792 3.41756 1.85901 3.49976 3.35399 1.81702 1.82986 1.83214 1.81887 1.85433 1.81718 1.84434 1.97301 1.89397 1.89309 1.90673 1.89876 1.89698 2.26513 1.99871 1.98580 1.90961 1.91072 1.86424 1.88508 1.84584 1.93108 1.82747 2.81402 2.77679 1.86304 2.12482 1.96000 1.75537 1.84913 2.15893 1.73387 1.79941 1.81791 2.16058 1.80745 1.86020 2.05066 2.02833 1.85715 3.11311 3.10581 3.07064 2.88480 2.94692 3.01274 3.06278 3.07918 3.29021 3.19540 3.17412 3.11789 -2.78713 -0.62891 1.44059 3.01665 -1.05207 0.86401 3.07848 -1.21051 1.00396 -1.50731 2.46537 -1.54275 0.47805 0.69206 2.71286 -0.42718 1.52617 -2.64820 -0.69484 -2.26207 -0.07337 2.00742 -2.08706 0.12633 2.18016 0.67874 -1.36193 -1.00885 0.85910 -0.11519 -2.16448 2.04929 -0.95917 -3.05897 1.50930 -0.59050 -2.78009 -0.47093 1.24200 -2.73202 1.85290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001294 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.022711e-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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 17 18 20 20 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 11 14 26 13 15 20 18 17 28 23 19 21 22 24 25 27 28 1.392 1.39 1.4367 1.4949 1.6908 1.0224 1.0475 1.543 1.4568 0.9625 0.9713 0.9803 0.9803 1.7809 0.9846 0.9721 1.7931 1.8086 0.9837 1.8517 1.775 0.9615 0.9683 0.9695 0.9625 0.9813 0.9616 0.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 17 9 9 14 13 13 21 17 17 24 11 11 27 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 13 15 15 20 18 17 28 28 14 19 19 21 22 22 24 25 25 27 28 28 113.0477 108.5159 108.4686 109.2483 108.7939 108.6804 129.7772 114.5113 113.7728 109.4134 109.4789 106.8156 108.0083 105.7653 110.6345 104.7038 161.2274 159.0907 106.742 121.7363 112.3042 100.566 105.9432 123.6935 99.3259 103.0848 104.1553 123.7937 103.5554 106.5859 117.5131 116.2347 106.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 16 4 16 5 5 10 16 4 6 7 11 17 25 28 6 7 11 17 25 12 10 26 23 23 26 12 10 26 23 23 21 8 4 5 12 1 21 8 4 5 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9456 175.9294 165.2894 168.8031 172.6158 175.4777 176.425 188.5172 183.0934 181.8814 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 7 11 6 15 12 12 10 10 19 8 8 28 28 8 8 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 13 13 14 14 14 16 16 16 16 16 16 16 16 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 26 26 26 26 14 14 13 13 20 20 18 18 18 23 23 23 23 26 26 26 26 25 25 25 6 7 6 7 6 7 17 24 11 14 11 14 13 15 13 15 27 28 27 28 18 18 20 20 21 22 9 19 9 24 25 24 25 11 27 11 27 -159.6195 -35.9599 82.6129 172.8358 -60.293 49.4921 176.3634 -69.3666 57.5046 -86.4132 141.206 -88.3884 27.3988 39.6442 155.4314 -24.4894 87.4255 -151.7308 -39.8158 -129.6133 -4.1729 115.0075 -119.5521 7.2808 124.9615 38.9314 -77.9833 -57.8406 49.1732 -6.6522 -124.0526 117.4004 -54.9181 -175.2359 86.51 -33.8079 -159.2992 -26.9582 71.1494 -156.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 944.4027078591 28 28 28 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) -0.0293849527 0.000000 1.392006 0.000000 1.389973 2.320492 0.000000 1.436677 2.296063 2.304929 0.000000 1.494873 2.343225 2.346375 2.382104 0.000000 2.132592 3.258107 2.570698 2.736021 1.022355 0.000000 2.143449 2.639768 3.280420 2.649702 1.047508 1.689495 0.000000 5.575997 6.809646 5.909182 4.834454 5.128190 4.401078 5.119684 0.000000 2.850122 1.876435 4.085812 3.083095 3.295312 4.257912 2.927557 7.249343 0.000000 3.359348 3.531455 4.634464 3.470075 2.502726 3.002516 1.456789 5.404156 2.965608 0.000000 3.750753 4.138773 4.989914 3.515502 2.962157 3.218121 2.008877 4.686044 3.578380 0.980281 0.000000 3.427976 4.701213 3.470541 3.687428 2.563304 1.542950 3.068550 3.488541 5.721056 4.122955 4.051077 0.000000 3.456912 4.805640 3.142257 3.679448 2.976691 2.043464 3.679653 3.673509 6.049945 4.855122 4.796317 0.984632 0.000000 3.403946 3.235213 4.770273 3.440960 2.929732 3.629219 1.977221 6.051754 2.204297 0.980267 1.586201 4.880892 5.513879 0.000000 3.820183 5.103774 4.043363 3.726793 3.026338 2.093527 3.290349 2.545094 5.902365 4.080526 3.778355 0.972111 1.549323 4.855576 0.000000 4.658288 5.865558 5.093173 3.932134 4.218201 3.559606 4.191562 0.962514 6.294432 4.519775 3.847253 2.875738 3.143130 5.144701 1.945310 0.000000 4.285958 5.512442 4.616800 3.394864 4.166828 3.593062 4.274516 1.561954 6.060328 4.750664 4.152758 3.064051 3.072274 5.241239 2.299669 0.983744 0.000000 3.602367 2.801958 4.918238 3.639554 3.800211 4.708141 3.182972 7.345132 0.971323 2.746726 3.288361 6.116280 6.553559 1.808642 6.187361 6.411197 6.270901 0.000000 4.074721 3.305446 5.356148 3.818764 4.482061 5.339901 3.902204 7.543367 1.543081 3.418901 3.755007 6.677395 7.054654 2.474919 6.659732 6.636919 6.415952 0.961532 0.000000 3.700402 5.008702 2.868461 3.758130 3.926820 3.290099 4.779247 4.466808 6.501482 6.036609 5.996879 2.743754 1.793142 6.495425 3.093698 4.029793 3.528591 7.153406 7.512087 0.000000 3.069128 4.276766 2.019927 3.359305 3.515046 3.089335 4.457400 5.128992 5.902496 5.799629 5.898472 2.999805 2.171578 6.161376 3.509091 4.554845 4.022601 6.636131 7.015293 0.968320 0.000000 3.703362 5.015395 3.083940 3.389609 4.089799 3.521007 4.820874 3.998829 6.353775 5.949887 5.795381 3.045215 2.223180 6.346619 3.122456 3.572132 2.894524 6.955095 7.202736 0.969534 1.528666 0.000000 3.707887 4.873417 3.768636 2.659926 4.207373 3.860740 4.561153 3.260656 5.684738 5.289635 4.906808 3.706880 3.341943 5.542466 3.337879 2.736999 1.774992 6.094125 6.128293 2.922672 3.195119 2.031500 0.000000 4.356068 5.384181 4.407535 3.171382 5.026884 4.770749 5.335300 3.820504 6.090651 5.964269 5.546146 4.668820 4.275666 6.108278 4.272104 3.423494 2.444890 6.478645 6.375696 3.641030 3.878218 2.691150 0.962504 0.000000 2.833975 3.925744 3.083976 1.690844 3.493496 3.350355 3.831866 3.780012 4.723128 4.590806 4.324256 3.591136 3.336328 4.747912 3.363600 3.054964 2.220346 5.172985 5.225284 3.059643 3.048029 2.331301 0.981258 1.558358 0.000000 4.779407 5.462110 5.840250 4.119900 4.118015 3.998855 3.413221 3.457026 5.038156 2.752816 1.780949 4.234237 4.920321 3.259951 3.575433 2.822229 3.306430 4.743203 4.956177 6.082023 6.243715 5.703388 4.502009 5.046363 4.239233 0.000000 5.658315 6.325457 6.700687 5.068272 4.860398 4.676241 4.115446 3.720152 5.826421 3.319095 2.383009 4.760137 5.514755 3.880569 4.059459 3.281927 3.936129 5.447736 5.678609 6.797170 7.023427 6.453193 5.310449 5.848661 5.133161 0.961612 0.000000 4.625692 5.522868 5.508650 3.900941 4.013023 3.689481 3.529679 2.496055 5.410336 3.262513 2.379309 3.635296 4.235247 3.845074 2.853767 1.851713 2.404014 5.271991 5.487629 5.348473 5.621735 4.938071 3.786862 4.377705 3.684894 0.976003 1.551607 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.671,-1.4437,-.0468;1.9716,-1.9144,.1106;-.2585,-2.4619,-.2239;.3189,-.6783,1.1169;.634,-.5447,-1.2405;-.3027,-.2369,-1.5108;1.2649,.2878,-1.1619;-2.9777,2.7594,.2882;3.358,-.7496,.6026;2.1169,1.4505,-.9512;1.5999,2.1599,-.5149;-1.7367,.2546,-1.7988;-2.3351,-.4291,-1.4193;2.8288,1.1729,-.3371;-1.9307,1.0611,-1.292;-2.1718,2.2353,.2401;-2.2423,1.5426,.935;3.8512,.0834,.6821;3.997,.2152,1.6233;-3.013,-1.6667,-.313;-2.2695,-2.2867,-.2966;-2.9773,-1.2307,.5523;-2.1235,.046,1.8819;-2.2591,.0026,2.8338;-1.2059,-.2592,1.7155;.4299,3.3254,.1517;.4096,4.2054,-.2356;-.4974,3.025,.2022; 0.6210313 0.4900063 0.3526264 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= 360 RedAO= T EigKep= 2.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510813426484 -936.510813426 1 9.336469698264e+02 -4.109766680096e+03 1.295235573937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 860000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.32% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.42D+00 2.36D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.59D-02 2.23D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-04 1.33D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.46D-07 3.37D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.17D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.59D-13 2.99D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.51D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.322 0.452 85.924 0.675 -0.413 75.673 101.664 -0.497 100.381 0.523 0.203 93.745 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7133.500S Fri May 5 10:52:02 2023 -24.65961 -24.65235 -24.65185 -19.17444 -19.17263 -19.16468 -19.14774 -19.13880 -19.13515 -19.13255 -19.13028 -6.87449 -1.21261 -1.16922 -1.16859 -1.06873 -1.06715 -1.05580 -1.03817 -1.03106 -1.02962 -1.01716 -1.01266 -0.60367 -0.59200 -0.58812 -0.57990 -0.56265 -0.55959 -0.54833 -0.54496 -0.54240 -0.53370 -0.51442 -0.50435 -0.46482 -0.44686 -0.44306 -0.43498 -0.43162 -0.42063 -0.41624 -0.40699 -0.40506 -0.40284 -0.38978 -0.38512 -0.37973 -0.37323 -0.36774 -0.36469 -0.34299 -0.33832 -0.33721 -0.32536 -0.32233 -0.02856 0.00547 0.00616 0.02954 0.03169 0.05304 0.06408 0.07589 0.08403 0.09386 0.09591 0.11247 0.11458 0.11891 0.12373 0.13734 0.14879 0.15116 0.15139 0.15407 0.16201 0.16502 0.17118 0.18118 0.18406 0.19364 0.19657 0.20188 0.20652 0.21043 0.22018 0.22089 0.22740 0.23349 0.23828 0.24512 0.25172 0.25499 0.25961 0.26766 0.27141 0.27396 0.27899 0.28467 0.29020 0.29538 0.30034 0.30417 0.31329 0.31555 0.33175 0.34363 0.34865 0.35251 0.36952 0.37223 0.37396 0.38103 0.39735 0.41669 0.42307 0.44032 0.44466 0.45762 0.48229 0.48533 0.49283 0.50745 0.51546 0.52076 0.52546 0.54047 0.55199 0.55343 0.56082 0.57212 0.57906 0.58734 0.59825 0.60573 0.61624 0.62623 0.63311 0.64347 0.65557 0.68344 0.68915 0.78235 0.91641 0.92961 0.93841 0.95850 0.96221 0.97053 0.97926 0.98247 0.98856 0.99367 0.99519 1.01579 1.02116 1.02964 1.03680 1.03944 1.05208 1.05597 1.06782 1.07159 1.08865 1.09309 1.10334 1.12119 1.14257 1.17776 1.21411 1.22703 1.25052 1.26152 1.26456 1.28024 1.28353 1.28621 1.29132 1.30107 1.31536 1.32500 1.34047 1.34740 1.35652 1.36118 1.37913 1.39372 1.39981 1.40223 1.40802 1.41507 1.44105 1.45051 1.45535 1.48092 1.48463 1.49026 1.49894 1.51737 1.53864 1.54454 1.54868 1.56521 1.57340 1.60084 1.60845 1.61588 1.63948 1.64437 1.65825 1.67621 1.68884 1.70202 1.72751 1.73223 1.75759 1.78607 1.79785 1.82818 1.87648 1.96816 1.98515 2.00049 2.00601 2.00790 2.02968 2.07573 2.10007 2.11028 2.17047 2.20315 2.21523 2.23091 2.24117 2.27024 2.27536 2.29784 2.32934 2.34389 2.37459 2.40086 2.41439 2.44434 2.47510 2.48729 2.50472 2.51179 2.61123 2.63685 2.65084 2.66668 2.67656 2.71289 2.74161 2.75507 2.76408 2.79129 2.87290 2.88745 3.02904 3.06898 3.08726 3.09390 3.10109 3.10890 3.11842 3.12611 3.13503 3.15218 3.16137 3.16778 3.18966 3.21315 3.24548 3.26843 3.28350 3.29018 3.29525 3.30183 3.32220 3.32745 3.33194 3.45610 3.63229 3.66260 3.66695 3.69067 3.69633 3.71527 3.72144 3.78168 3.79761 3.80081 3.80258 3.81286 3.83554 3.84138 3.86702 3.87712 3.88318 3.88947 3.89106 3.90122 3.91794 3.92440 3.93040 3.94770 3.98396 4.07816 4.24196 4.24775 4.38496 4.64743 4.66807 4.95419 4.98275 4.98683 4.99057 5.00578 5.01181 5.03773 5.09971 5.33023 5.35471 5.37343 5.37815 5.40358 5.42671 5.43539 5.55229 5.60870 5.62732 5.63755 5.64540 5.65778 5.68311 5.69466 5.80447 6.30844 6.33676 6.37635 6.40991 6.44163 6.46254 6.51057 6.64551 6.69565 14.54770 49.85775 49.86793 49.87158 49.88501 49.90196 49.91243 49.94474 49.96131 66.82774 66.84070 66.85186 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.883774 -0.348975 -0.374089 -0.386979 -0.872401 0.556335 0.546421 0.299955 0.285453 -0.759550 0.425752 -0.685982 0.352937 0.406256 0.337407 -0.702236 0.380941 -0.580156 0.265621 -0.568288 0.286346 0.308113 -0.653773 0.313868 0.287956 -0.665360 0.276170 0.384483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.883774 -0.348975 -0.374089 -0.386979 0.230355 0.072458 0.004363 -0.021339 -0.029082 0.026171 -0.051949 -0.004708 -0.00000 -1.28795074e+00 2.10240273e+00 1.96455876e+00 9.03217967e+01 4.51557769e-01 8.59239867e+01 6.75289645e-01 -4.13061206e-01 7.56725809e+01 -5.1949 -0.0015 -0.0015 -0.0012 2.0900 3.8929 26.0702 36.9046 47.9317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0618 36.9033 47.9297 59.0878 66.1583 79.9262 83.0467 96.6747 107.7466 121.9252 158.8693 167.8092 175.9224 185.4813 193.6114 203.3856 212.2082 218.5244 235.8578 251.8388 266.4515 281.4334 288.7106 310.3645 331.1707 361.2631 365.1761 372.8232 390.4148 405.7515 455.7292 491.7113 501.2338 504.1461 516.5388 550.2857 571.1329 595.3161 632.7332 653.1404 677.8151 720.1987 739.0939 774.7043 819.7718 853.1461 863.9314 894.5427 933.4779 1031.2654 1081.1181 1103.7253 1216.7576 1374.9046 1634.8545 1637.2938 1656.0856 1668.9855 1681.3820 1685.9169 1726.2512 1811.1965 2337.9160 2766.2678 3430.5400 3449.0830 3503.8823 3532.3938 3536.6477 3607.1861 3689.5411 3705.9971 3722.4421 3796.2784 3872.6496 3875.3243 3885.5582 3892.4901 5.6329 5.5372 4.6944 8.8156 6.5127 7.1723 6.8785 7.9980 7.4024 6.0220 5.2885 4.1001 6.1087 5.1457 1.3755 1.8801 2.6774 2.8355 7.2010 4.9659 4.7306 6.6237 5.3593 1.1082 1.2437 1.8445 1.0499 2.1243 1.1226 5.7827 1.1087 1.3701 5.9583 3.0637 5.4687 1.1459 1.1581 1.0935 1.0494 1.0645 1.0755 1.0728 7.9688 1.0608 1.0747 1.0840 1.0535 1.1084 6.4461 6.8282 1.5425 2.0990 1.1280 1.2149 1.0794 1.0774 1.0767 1.0722 1.0680 1.0747 1.0691 1.0561 1.1147 1.0692 1.0652 1.0620 1.0465 1.0612 1.0841 1.0615 1.0651 1.0555 1.0493 1.0791 1.0675 1.0681 1.0697 1.0726 0.0023 0.0044 0.0064 0.0181 0.0168 0.0270 0.0280 0.0440 0.0506 0.0527 0.0786 0.0680 0.1114 0.1043 0.0304 0.0458 0.0710 0.0798 0.2360 0.1856 0.1979 0.3091 0.2632 0.0629 0.0804 0.1418 0.0825 0.1740 0.1008 0.5609 0.1357 0.1952 0.8820 0.4588 0.8597 0.2044 0.2226 0.2283 0.2475 0.2676 0.2911 0.3279 2.5647 0.3751 0.4255 0.4649 0.4633 0.5226 3.3095 4.2786 1.0622 1.5065 0.9839 1.3531 1.6998 1.7017 1.7399 1.7597 1.7790 1.7998 1.8770 2.0413 3.5898 4.8207 7.3863 7.4435 7.5697 7.8019 7.9893 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #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 8h2O-BF3/ CONF65 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 944.4027078591 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 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3.054964 2.220346 5.172985 5.225284 3.059643 3.048029 2.331301 0.981258 1.558358 0.000000 4.779407 5.462110 5.840250 4.119900 4.118015 3.998855 3.413221 3.457026 5.038156 2.752816 1.780949 4.234237 4.920321 3.259951 3.575433 2.822229 3.306430 4.743203 4.956177 6.082023 6.243715 5.703388 4.502009 5.046363 4.239233 0.000000 5.658315 6.325457 6.700687 5.068272 4.860398 4.676241 4.115446 3.720152 5.826421 3.319095 2.383009 4.760137 5.514755 3.880569 4.059459 3.281927 3.936129 5.447736 5.678609 6.797170 7.023427 6.453193 5.310449 5.848661 5.133161 0.961612 0.000000 4.625692 5.522868 5.508650 3.900941 4.013023 3.689481 3.529679 2.496055 5.410336 3.262513 2.379309 3.635296 4.235247 3.845074 2.853767 1.851713 2.404014 5.271991 5.487629 5.348473 5.621735 4.938071 3.786862 4.377705 3.684894 0.976003 1.551607 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.671,-1.4437,-.0468;1.9716,-1.9144,.1106;-.2585,-2.4619,-.2239;.3189,-.6783,1.1169;.634,-.5447,-1.2405;-.3027,-.2369,-1.5108;1.2649,.2878,-1.1619;-2.9777,2.7594,.2882;3.358,-.7496,.6026;2.1169,1.4505,-.9512;1.5999,2.1599,-.5149;-1.7367,.2546,-1.7988;-2.3351,-.4291,-1.4193;2.8288,1.1729,-.3371;-1.9307,1.0611,-1.292;-2.1718,2.2353,.2401;-2.2423,1.5426,.935;3.8512,.0834,.6821;3.997,.2152,1.6233;-3.013,-1.6667,-.313;-2.2695,-2.2867,-.2966;-2.9773,-1.2307,.5523;-2.1235,.046,1.8819;-2.2591,.0026,2.8338;-1.2059,-.2592,1.7155;.4299,3.3254,.1517;.4096,4.2054,-.2356;-.4974,3.025,.2022; 0.6210313 0.4900063 0.3526264 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= 360 RedAO= T EigKep= 2.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510813426449 -936.510813426 1 9.336469657344e+02 -4.109766675980e+03 1.295235573912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT73.800S Fri May 5 10:52:12 2023 -24.65961 -24.65235 -24.65185 -19.17444 -19.17263 -19.16468 -19.14774 -19.13880 -19.13515 -19.13255 -19.13028 -6.87449 -1.21261 -1.16922 -1.16859 -1.06873 -1.06715 -1.05580 -1.03817 -1.03106 -1.02962 -1.01716 -1.01266 -0.60367 -0.59200 -0.58812 -0.57990 -0.56265 -0.55959 -0.54833 -0.54496 -0.54240 -0.53370 -0.51442 -0.50435 -0.46482 -0.44686 -0.44306 -0.43498 -0.43162 -0.42063 -0.41624 -0.40699 -0.40506 -0.40284 -0.38978 -0.38512 -0.37973 -0.37323 -0.36774 -0.36469 -0.34299 -0.33832 -0.33721 -0.32536 -0.32233 -0.02856 0.00547 0.00616 0.02954 0.03169 0.05304 0.06408 0.07589 0.08403 0.09386 0.09591 0.11247 0.11458 0.11891 0.12373 0.13734 0.14879 0.15116 0.15139 0.15407 0.16201 0.16502 0.17118 0.18118 0.18406 0.19364 0.19657 0.20188 0.20652 0.21043 0.22018 0.22089 0.22740 0.23349 0.23828 0.24512 0.25172 0.25499 0.25961 0.26766 0.27141 0.27396 0.27899 0.28467 0.29020 0.29538 0.30034 0.30417 0.31329 0.31555 0.33175 0.34363 0.34865 0.35251 0.36952 0.37223 0.37396 0.38103 0.39735 0.41669 0.42307 0.44032 0.44466 0.45762 0.48229 0.48533 0.49283 0.50745 0.51546 0.52076 0.52546 0.54047 0.55199 0.55343 0.56082 0.57212 0.57906 0.58734 0.59825 0.60573 0.61624 0.62623 0.63311 0.64347 0.65557 0.68344 0.68915 0.78235 0.91641 0.92961 0.93841 0.95850 0.96221 0.97053 0.97926 0.98247 0.98856 0.99367 0.99519 1.01579 1.02116 1.02964 1.03680 1.03944 1.05208 1.05597 1.06782 1.07159 1.08865 1.09309 1.10334 1.12119 1.14257 1.17776 1.21411 1.22703 1.25052 1.26152 1.26456 1.28024 1.28353 1.28621 1.29132 1.30107 1.31536 1.32500 1.34047 1.34740 1.35652 1.36118 1.37913 1.39372 1.39981 1.40223 1.40802 1.41507 1.44105 1.45051 1.45535 1.48092 1.48463 1.49026 1.49894 1.51737 1.53864 1.54454 1.54868 1.56521 1.57340 1.60084 1.60845 1.61588 1.63948 1.64437 1.65825 1.67621 1.68884 1.70202 1.72751 1.73223 1.75759 1.78607 1.79785 1.82818 1.87648 1.96816 1.98515 2.00049 2.00601 2.00790 2.02968 2.07573 2.10007 2.11028 2.17047 2.20315 2.21523 2.23091 2.24117 2.27024 2.27536 2.29784 2.32934 2.34389 2.37459 2.40086 2.41439 2.44434 2.47510 2.48729 2.50472 2.51179 2.61123 2.63685 2.65084 2.66668 2.67656 2.71289 2.74161 2.75507 2.76408 2.79129 2.87290 2.88745 3.02904 3.06898 3.08726 3.09390 3.10109 3.10890 3.11842 3.12611 3.13503 3.15218 3.16137 3.16778 3.18966 3.21315 3.24548 3.26843 3.28350 3.29018 3.29525 3.30183 3.32220 3.32745 3.33194 3.45610 3.63229 3.66260 3.66695 3.69067 3.69633 3.71527 3.72144 3.78168 3.79761 3.80081 3.80258 3.81286 3.83554 3.84138 3.86702 3.87712 3.88318 3.88947 3.89106 3.90122 3.91794 3.92440 3.93040 3.94770 3.98396 4.07816 4.24196 4.24775 4.38496 4.64743 4.66807 4.95419 4.98275 4.98683 4.99057 5.00578 5.01181 5.03773 5.09971 5.33023 5.35471 5.37343 5.37815 5.40358 5.42671 5.43539 5.55229 5.60870 5.62732 5.63755 5.64540 5.65778 5.68311 5.69466 5.80447 6.30844 6.33676 6.37635 6.40991 6.44163 6.46254 6.51057 6.64551 6.69565 14.54770 49.85775 49.86793 49.87158 49.88501 49.90196 49.91243 49.94474 49.96131 66.82774 66.84070 66.85186 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.883774 -0.348974 -0.374088 -0.386979 -0.872401 0.556335 0.546421 0.299955 0.285453 -0.759550 0.425752 -0.685982 0.352937 0.406256 0.337407 -0.702235 0.380941 -0.580156 0.265621 -0.568289 0.286346 0.308113 -0.653774 0.313868 0.287956 -0.665360 0.276170 0.384483 0.00000 -3.2736 5.3438 4.9934 8.0129 -75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530 -4.0865 3.2766 0.8099 -9.0337 -2.4714 -1.9530 -18.7039 79.0892 54.8107 -23.1149 38.5070 56.8055 -3.1210 -8.3260 -7.3602 2.6662 -2015.7958 -1052.8943 -447.6195 -169.0612 39.4940 -59.3137 -57.0242 -47.9140 5.9376 -499.2676 -323.6357 -321.1924 12.9294 -7.8635 -4.7321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-149 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108134 RMSD=2.129e-09 Dipole=0.234864,2.726183,-1.5656208 Quadrupole=-7.1667956,5.8720413,1.2947543,3.5916761,-0.6259159,1.1422964 PG=C01 [X(B1F3H16O8)] 0 -0.0774457942 -1.5492671416 -0.1775498352 0 -1.1485525569 -2.4210706158 -0.3518215721 0 1.1578300283 -2.1803482321 -0.266176461 0 -0.1575246272 -0.5222227757 -1.1789533927 0 -0.1982093828 -0.9142130811 1.1703250786 0 0.6037421659 -0.3416475528 1.4428158103 0 -1.0795724783 -0.3631741116 1.3000489965 0 1.847160034 3.6743579173 0.1408546885 0 -2.8993102391 -1.7657463581 -0.5143194028 0 -2.296188301 0.4340302511 1.3809527319 0 -2.1114577504 1.3449127824 1.069313325 0 1.8085724233 0.5748530328 1.741322619 0 2.5509888582 0.2268093173 1.1961770417 0 -2.9424674854 0.0284081628 0.765552155 0 1.6503414625 1.4709745702 1.3993732727 0 1.2810044731 2.8960710121 0.1277906639 0 1.4947550027 2.4039639989 -0.6967662523 0 -3.6527223994 -1.1647376327 -0.3933811418 0 -3.9525435566 -0.9357617169 -1.2778140068 0 3.4642861636 -0.4773017443 -0.1769491373 0 2.9807766284 -1.3103662588 -0.2762782385 0 3.1729903384 0.0573270789 -0.9314784253 0 1.7742341936 1.1491274651 -1.9206423275 0 1.7949081411 1.3200807801 -2.8676170608 0 1.0444534842 0.5114114168 -1.767003491 0 -1.5030058457 2.9479326627 0.5877609427 0 -1.7349361322 3.6967821385 1.144654364 0 -0.5432085084 3.0135328821 0.4232388535 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0774,-1.5493,-.1776;-1.1486,-2.4211,-.3518;1.1578,-2.1803,-.2662;-.1575,-.5222,-1.179;-.1982,-.9142,1.1703;.6037,-.3416,1.4428;-1.0796,-.3632,1.3;1.8472,3.6744,.1409;-2.8993,-1.7657,-.5143;-2.2962,.434,1.381;-2.1115,1.3449,1.0693;1.8086,.5749,1.7413;2.551,.2268,1.1962;-2.9425,.0284,.7656;1.6503,1.471,1.3994;1.281,2.8961,.1278;1.4948,2.404,-.6968;-3.6527,-1.1647,-.3934;-3.9525,-.9358,-1.2778;3.4643,-.4773,-.1769;2.9808,-1.3104,-.2763;3.173,.0573,-.9315;1.7742,1.1491,-1.9206;1.7949,1.3201,-2.8676;1.0445,.5114,-1.767;-1.503,2.9479,.5878;-1.7349,3.6968,1.1447;-.5432,3.0135,.4232; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #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 8h2O-BF3/ CONF65 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 944.4027078591 28 28 28 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) -0.0293849527 0.000000 1.392006 0.000000 1.389973 2.320492 0.000000 1.436677 2.296063 2.304929 0.000000 1.494873 2.343225 2.346375 2.382104 0.000000 2.132592 3.258107 2.570698 2.736021 1.022355 0.000000 2.143449 2.639768 3.280420 2.649702 1.047508 1.689495 0.000000 5.575997 6.809646 5.909182 4.834454 5.128190 4.401078 5.119684 0.000000 2.850122 1.876435 4.085812 3.083095 3.295312 4.257912 2.927557 7.249343 0.000000 3.359348 3.531455 4.634464 3.470075 2.502726 3.002516 1.456789 5.404156 2.965608 0.000000 3.750753 4.138773 4.989914 3.515502 2.962157 3.218121 2.008877 4.686044 3.578380 0.980281 0.000000 3.427976 4.701213 3.470541 3.687428 2.563304 1.542950 3.068550 3.488541 5.721056 4.122955 4.051077 0.000000 3.456912 4.805640 3.142257 3.679448 2.976691 2.043464 3.679653 3.673509 6.049945 4.855122 4.796317 0.984632 0.000000 3.403946 3.235213 4.770273 3.440960 2.929732 3.629219 1.977221 6.051754 2.204297 0.980267 1.586201 4.880892 5.513879 0.000000 3.820183 5.103774 4.043363 3.726793 3.026338 2.093527 3.290349 2.545094 5.902365 4.080526 3.778355 0.972111 1.549323 4.855576 0.000000 4.658288 5.865558 5.093173 3.932134 4.218201 3.559606 4.191562 0.962514 6.294432 4.519775 3.847253 2.875738 3.143130 5.144701 1.945310 0.000000 4.285958 5.512442 4.616800 3.394864 4.166828 3.593062 4.274516 1.561954 6.060328 4.750664 4.152758 3.064051 3.072274 5.241239 2.299669 0.983744 0.000000 3.602367 2.801958 4.918238 3.639554 3.800211 4.708141 3.182972 7.345132 0.971323 2.746726 3.288361 6.116280 6.553559 1.808642 6.187361 6.411197 6.270901 0.000000 4.074721 3.305446 5.356148 3.818764 4.482061 5.339901 3.902204 7.543367 1.543081 3.418901 3.755007 6.677395 7.054654 2.474919 6.659732 6.636919 6.415952 0.961532 0.000000 3.700402 5.008702 2.868461 3.758130 3.926820 3.290099 4.779247 4.466808 6.501482 6.036609 5.996879 2.743754 1.793142 6.495425 3.093698 4.029793 3.528591 7.153406 7.512087 0.000000 3.069128 4.276766 2.019927 3.359305 3.515046 3.089335 4.457400 5.128992 5.902496 5.799629 5.898472 2.999805 2.171578 6.161376 3.509091 4.554845 4.022601 6.636131 7.015293 0.968320 0.000000 3.703362 5.015395 3.083940 3.389609 4.089799 3.521007 4.820874 3.998829 6.353775 5.949887 5.795381 3.045215 2.223180 6.346619 3.122456 3.572132 2.894524 6.955095 7.202736 0.969534 1.528666 0.000000 3.707887 4.873417 3.768636 2.659926 4.207373 3.860740 4.561153 3.260656 5.684738 5.289635 4.906808 3.706880 3.341943 5.542466 3.337879 2.736999 1.774992 6.094125 6.128293 2.922672 3.195119 2.031500 0.000000 4.356068 5.384181 4.407535 3.171382 5.026884 4.770749 5.335300 3.820504 6.090651 5.964269 5.546146 4.668820 4.275666 6.108278 4.272104 3.423494 2.444890 6.478645 6.375696 3.641030 3.878218 2.691150 0.962504 0.000000 2.833975 3.925744 3.083976 1.690844 3.493496 3.350355 3.831866 3.780012 4.723128 4.590806 4.324256 3.591136 3.336328 4.747912 3.363600 3.054964 2.220346 5.172985 5.225284 3.059643 3.048029 2.331301 0.981258 1.558358 0.000000 4.779407 5.462110 5.840250 4.119900 4.118015 3.998855 3.413221 3.457026 5.038156 2.752816 1.780949 4.234237 4.920321 3.259951 3.575433 2.822229 3.306430 4.743203 4.956177 6.082023 6.243715 5.703388 4.502009 5.046363 4.239233 0.000000 5.658315 6.325457 6.700687 5.068272 4.860398 4.676241 4.115446 3.720152 5.826421 3.319095 2.383009 4.760137 5.514755 3.880569 4.059459 3.281927 3.936129 5.447736 5.678609 6.797170 7.023427 6.453193 5.310449 5.848661 5.133161 0.961612 0.000000 4.625692 5.522868 5.508650 3.900941 4.013023 3.689481 3.529679 2.496055 5.410336 3.262513 2.379309 3.635296 4.235247 3.845074 2.853767 1.851713 2.404014 5.271991 5.487629 5.348473 5.621735 4.938071 3.786862 4.377705 3.684894 0.976003 1.551607 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.671,-1.4437,-.0468;1.9716,-1.9144,.1106;-.2585,-2.4619,-.2239;.3189,-.6783,1.1169;.634,-.5447,-1.2405;-.3027,-.2369,-1.5108;1.2649,.2878,-1.1619;-2.9777,2.7594,.2882;3.358,-.7496,.6026;2.1169,1.4505,-.9512;1.5999,2.1599,-.5149;-1.7367,.2546,-1.7988;-2.3351,-.4291,-1.4193;2.8288,1.1729,-.3371;-1.9307,1.0611,-1.292;-2.1718,2.2353,.2401;-2.2423,1.5426,.935;3.8512,.0834,.6821;3.997,.2152,1.6233;-3.013,-1.6667,-.313;-2.2695,-2.2867,-.2966;-2.9773,-1.2307,.5523;-2.1235,.046,1.8819;-2.2591,.0026,2.8338;-1.2059,-.2592,1.7155;.4299,3.3254,.1517;.4096,4.2054,-.2356;-.4974,3.025,.2022; 0.6210313 0.4900063 0.3526264 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= 360 RedAO= T EigKep= 2.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510813426449 -936.510813426 1 9.336469657344e+02 -4.109766675980e+03 1.295235573912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.2347 171.37 0.0205 0.000 56 57 0.69607 -936.244942127 2 Singlet-A 7.4638 166.11 0.0106 0.000 55 57 0.67624 55 59 0.15308 3 Singlet-A 7.6571 161.92 0.0308 0.000 52 57 0.22047 53 57 0.64693 4 Singlet-A 7.6769 161.50 0.0229 0.000 52 57 0.57258 52 58 0.17008 53 57 -0.18627 54 57 -0.28844 5 Singlet-A 7.7788 159.39 0.0271 0.000 52 57 0.23973 53 57 -0.15085 54 57 0.55254 54 59 0.21190 55 59 0.22852 6 Singlet-A 8.0447 154.12 0.0213 0.000 51 57 0.10969 54 57 -0.27696 54 59 0.19932 55 57 -0.18850 55 59 0.54230 7 Singlet-A 8.0789 153.47 0.0132 0.000 50 57 -0.16768 50 58 0.10681 51 57 0.64257 8 Singlet-A 8.2017 151.17 0.0852 0.000 49 57 -0.11190 50 57 0.52986 51 57 0.12442 51 58 0.10928 56 58 -0.36899 9 Singlet-A 8.2540 150.21 0.0193 0.000 50 57 0.33029 51 57 0.10389 56 58 0.56690 10 Singlet-A 8.3941 147.70 0.0163 0.000 49 57 0.10829 54 57 0.10847 54 58 -0.15010 54 59 -0.27821 55 58 0.57964 55 61 -0.11872 11 Singlet-A 8.4321 147.04 0.0035 0.000 55 58 -0.11936 56 59 0.67669 12 Singlet-A 8.4811 146.19 0.0117 0.000 54 59 0.52098 55 58 0.30759 55 59 -0.31358 13 Singlet-A 8.5364 145.24 0.0181 0.000 52 57 -0.22707 52 58 0.54821 52 61 -0.26320 53 58 0.13559 54 58 -0.15017 14 Singlet-A 8.6435 143.44 0.0263 0.000 49 57 0.37099 53 58 0.42753 53 59 -0.10401 56 60 -0.33916 15 Singlet-A 8.6555 143.24 0.0020 0.000 49 57 0.50526 50 57 0.15780 53 58 -0.19023 53 59 -0.11218 56 60 0.33849 16 Singlet-A 8.7163 142.24 0.0224 0.000 49 57 -0.12536 53 58 0.46102 54 58 0.16968 56 60 0.46374 17 Singlet-A 8.7897 141.06 0.0030 0.000 52 58 0.17424 53 58 -0.16335 54 58 0.62184 54 59 -0.10542 55 58 0.12449 18 Singlet-A 8.8213 140.55 0.0010 0.000 52 59 0.33354 53 59 0.57875 19 Singlet-A 8.8479 140.13 0.0072 0.000 48 57 -0.23827 52 58 -0.10531 52 59 0.54668 53 59 -0.28662 54 59 -0.10070 20 Singlet-A 8.8680 139.81 0.0031 0.000 47 57 -0.10590 48 57 0.61268 49 57 -0.14206 52 59 0.18306 53 59 -0.15955 PT4886.200S Fri May 5 11:02:23 2023 -24.65961 -24.65235 -24.65185 -19.17444 -19.17263 -19.16468 -19.14774 -19.13880 -19.13515 -19.13255 -19.13028 -6.87449 -1.21261 -1.16922 -1.16859 -1.06873 -1.06715 -1.05580 -1.03817 -1.03106 -1.02962 -1.01716 -1.01266 -0.60367 -0.59200 -0.58812 -0.57990 -0.56265 -0.55959 -0.54833 -0.54496 -0.54240 -0.53370 -0.51442 -0.50435 -0.46482 -0.44686 -0.44306 -0.43498 -0.43162 -0.42063 -0.41624 -0.40699 -0.40506 -0.40284 -0.38978 -0.38512 -0.37973 -0.37323 -0.36774 -0.36469 -0.34299 -0.33832 -0.33721 -0.32536 -0.32233 -0.02856 0.00547 0.00616 0.02954 0.03169 0.05304 0.06408 0.07589 0.08403 0.09386 0.09591 0.11247 0.11458 0.11891 0.12373 0.13734 0.14879 0.15116 0.15139 0.15407 0.16201 0.16502 0.17118 0.18118 0.18406 0.19364 0.19657 0.20188 0.20652 0.21043 0.22018 0.22089 0.22740 0.23349 0.23828 0.24512 0.25172 0.25499 0.25961 0.26766 0.27141 0.27396 0.27899 0.28467 0.29020 0.29538 0.30034 0.30417 0.31329 0.31555 0.33175 0.34363 0.34865 0.35251 0.36952 0.37223 0.37396 0.38103 0.39735 0.41669 0.42307 0.44032 0.44466 0.45762 0.48229 0.48533 0.49283 0.50745 0.51546 0.52076 0.52546 0.54047 0.55199 0.55343 0.56082 0.57212 0.57906 0.58734 0.59825 0.60573 0.61624 0.62623 0.63311 0.64347 0.65557 0.68344 0.68915 0.78235 0.91641 0.92961 0.93841 0.95850 0.96221 0.97053 0.97926 0.98247 0.98856 0.99367 0.99519 1.01579 1.02116 1.02964 1.03680 1.03944 1.05208 1.05597 1.06782 1.07159 1.08865 1.09309 1.10334 1.12119 1.14257 1.17776 1.21411 1.22703 1.25052 1.26152 1.26456 1.28024 1.28353 1.28621 1.29132 1.30107 1.31536 1.32500 1.34047 1.34740 1.35652 1.36118 1.37913 1.39372 1.39981 1.40223 1.40802 1.41507 1.44105 1.45051 1.45535 1.48092 1.48463 1.49026 1.49894 1.51737 1.53864 1.54454 1.54868 1.56521 1.57340 1.60084 1.60845 1.61588 1.63948 1.64437 1.65825 1.67621 1.68884 1.70202 1.72751 1.73223 1.75759 1.78607 1.79785 1.82818 1.87648 1.96816 1.98515 2.00049 2.00601 2.00790 2.02968 2.07573 2.10007 2.11028 2.17047 2.20315 2.21523 2.23091 2.24117 2.27024 2.27536 2.29784 2.32934 2.34389 2.37459 2.40086 2.41439 2.44434 2.47510 2.48729 2.50472 2.51179 2.61123 2.63685 2.65084 2.66668 2.67656 2.71289 2.74161 2.75507 2.76408 2.79129 2.87290 2.88745 3.02904 3.06898 3.08726 3.09390 3.10109 3.10890 3.11842 3.12611 3.13503 3.15218 3.16137 3.16778 3.18966 3.21315 3.24548 3.26843 3.28350 3.29018 3.29525 3.30183 3.32220 3.32745 3.33194 3.45610 3.63229 3.66260 3.66695 3.69067 3.69633 3.71527 3.72144 3.78168 3.79761 3.80081 3.80258 3.81286 3.83554 3.84138 3.86702 3.87712 3.88318 3.88947 3.89106 3.90122 3.91794 3.92440 3.93040 3.94770 3.98396 4.07816 4.24196 4.24775 4.38496 4.64743 4.66807 4.95419 4.98275 4.98683 4.99057 5.00578 5.01181 5.03773 5.09971 5.33023 5.35471 5.37343 5.37815 5.40358 5.42671 5.43539 5.55229 5.60870 5.62732 5.63755 5.64540 5.65778 5.68311 5.69466 5.80447 6.30844 6.33676 6.37635 6.40991 6.44163 6.46254 6.51057 6.64551 6.69565 14.54770 49.85775 49.86793 49.87158 49.88501 49.90196 49.91243 49.94474 49.96131 66.82774 66.84070 66.85186 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.883774 -0.348974 -0.374088 -0.386979 -0.872401 0.556335 0.546421 0.299955 0.285453 -0.759550 0.425752 -0.685982 0.352937 0.406256 0.337407 -0.702235 0.380941 -0.580156 0.265621 -0.568289 0.286346 0.308113 -0.653774 0.313868 0.287956 -0.665360 0.276170 0.384483 -0.00000 -3.2736 5.3438 4.9934 8.0129 -75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530 -4.0865 3.2766 0.8099 -9.0337 -2.4714 -1.9530 -18.7039 79.0892 54.8107 -23.1149 38.5070 56.8055 -3.1210 -8.3260 -7.3602 2.6662 -2015.7958 -1052.8943 -447.6195 -169.0612 39.4940 -59.3137 -57.0242 -47.9140 5.9376 -499.2676 -323.6357 -321.1924 12.9294 -7.8635 -4.7321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-149 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5108134 RMSD=2.128e-09 PG=C01 [X(B1F3H16O8)] 0 -0.0774457942 -1.5492671416 -0.1775498352 0 -1.1485525569 -2.4210706158 -0.3518215721 0 1.1578300283 -2.1803482321 -0.266176461 0 -0.1575246272 -0.5222227757 -1.1789533927 0 -0.1982093828 -0.9142130811 1.1703250786 0 0.6037421659 -0.3416475528 1.4428158103 0 -1.0795724783 -0.3631741116 1.3000489965 0 1.847160034 3.6743579173 0.1408546885 0 -2.8993102391 -1.7657463581 -0.5143194028 0 -2.296188301 0.4340302511 1.3809527319 0 -2.1114577504 1.3449127824 1.069313325 0 1.8085724233 0.5748530328 1.741322619 0 2.5509888582 0.2268093173 1.1961770417 0 -2.9424674854 0.0284081628 0.765552155 0 1.6503414625 1.4709745702 1.3993732727 0 1.2810044731 2.8960710121 0.1277906639 0 1.4947550027 2.4039639989 -0.6967662523 0 -3.6527223994 -1.1647376327 -0.3933811418 0 -3.9525435566 -0.9357617169 -1.2778140068 0 3.4642861636 -0.4773017443 -0.1769491373 0 2.9807766284 -1.3103662588 -0.2762782385 0 3.1729903384 0.0573270789 -0.9314784253 0 1.7742341936 1.1491274651 -1.9206423275 0 1.7949081411 1.3200807801 -2.8676170608 0 1.0444534842 0.5114114168 -1.767003491 0 -1.5030058457 2.9479326627 0.5877609427 0 -1.7349361322 3.6967821385 1.144654364 0 -0.5432085084 3.0135328821 0.4232388535 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0774,-1.5493,-.1776;-1.1486,-2.4211,-.3518;1.1578,-2.1803,-.2662;-.1575,-.5222,-1.179;-.1982,-.9142,1.1703;.6037,-.3416,1.4428;-1.0796,-.3632,1.3;1.8472,3.6744,.1409;-2.8993,-1.7657,-.5143;-2.2962,.434,1.381;-2.1115,1.3449,1.0693;1.8086,.5749,1.7413;2.551,.2268,1.1962;-2.9425,.0284,.7656;1.6503,1.471,1.3994;1.281,2.8961,.1278;1.4948,2.404,-.6968;-3.6527,-1.1647,-.3934;-3.9525,-.9358,-1.2778;3.4643,-.4773,-.1769;2.9808,-1.3104,-.2763;3.173,.0573,-.9315;1.7742,1.1491,-1.9206;1.7949,1.3201,-2.8676;1.0445,.5114,-1.767;-1.503,2.9479,.5878;-1.7349,3.6968,1.1447;-.5432,3.0135,.4232; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF6 #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 8h2O-BF3/ CONF65 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 944.4027078591 28 28 28 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) -0.0293849527 0.000000 1.392006 0.000000 1.389973 2.320492 0.000000 1.436677 2.296063 2.304929 0.000000 1.494873 2.343225 2.346375 2.382104 0.000000 2.132592 3.258107 2.570698 2.736021 1.022355 0.000000 2.143449 2.639768 3.280420 2.649702 1.047508 1.689495 0.000000 5.575997 6.809646 5.909182 4.834454 5.128190 4.401078 5.119684 0.000000 2.850122 1.876435 4.085812 3.083095 3.295312 4.257912 2.927557 7.249343 0.000000 3.359348 3.531455 4.634464 3.470075 2.502726 3.002516 1.456789 5.404156 2.965608 0.000000 3.750753 4.138773 4.989914 3.515502 2.962157 3.218121 2.008877 4.686044 3.578380 0.980281 0.000000 3.427976 4.701213 3.470541 3.687428 2.563304 1.542950 3.068550 3.488541 5.721056 4.122955 4.051077 0.000000 3.456912 4.805640 3.142257 3.679448 2.976691 2.043464 3.679653 3.673509 6.049945 4.855122 4.796317 0.984632 0.000000 3.403946 3.235213 4.770273 3.440960 2.929732 3.629219 1.977221 6.051754 2.204297 0.980267 1.586201 4.880892 5.513879 0.000000 3.820183 5.103774 4.043363 3.726793 3.026338 2.093527 3.290349 2.545094 5.902365 4.080526 3.778355 0.972111 1.549323 4.855576 0.000000 4.658288 5.865558 5.093173 3.932134 4.218201 3.559606 4.191562 0.962514 6.294432 4.519775 3.847253 2.875738 3.143130 5.144701 1.945310 0.000000 4.285958 5.512442 4.616800 3.394864 4.166828 3.593062 4.274516 1.561954 6.060328 4.750664 4.152758 3.064051 3.072274 5.241239 2.299669 0.983744 0.000000 3.602367 2.801958 4.918238 3.639554 3.800211 4.708141 3.182972 7.345132 0.971323 2.746726 3.288361 6.116280 6.553559 1.808642 6.187361 6.411197 6.270901 0.000000 4.074721 3.305446 5.356148 3.818764 4.482061 5.339901 3.902204 7.543367 1.543081 3.418901 3.755007 6.677395 7.054654 2.474919 6.659732 6.636919 6.415952 0.961532 0.000000 3.700402 5.008702 2.868461 3.758130 3.926820 3.290099 4.779247 4.466808 6.501482 6.036609 5.996879 2.743754 1.793142 6.495425 3.093698 4.029793 3.528591 7.153406 7.512087 0.000000 3.069128 4.276766 2.019927 3.359305 3.515046 3.089335 4.457400 5.128992 5.902496 5.799629 5.898472 2.999805 2.171578 6.161376 3.509091 4.554845 4.022601 6.636131 7.015293 0.968320 0.000000 3.703362 5.015395 3.083940 3.389609 4.089799 3.521007 4.820874 3.998829 6.353775 5.949887 5.795381 3.045215 2.223180 6.346619 3.122456 3.572132 2.894524 6.955095 7.202736 0.969534 1.528666 0.000000 3.707887 4.873417 3.768636 2.659926 4.207373 3.860740 4.561153 3.260656 5.684738 5.289635 4.906808 3.706880 3.341943 5.542466 3.337879 2.736999 1.774992 6.094125 6.128293 2.922672 3.195119 2.031500 0.000000 4.356068 5.384181 4.407535 3.171382 5.026884 4.770749 5.335300 3.820504 6.090651 5.964269 5.546146 4.668820 4.275666 6.108278 4.272104 3.423494 2.444890 6.478645 6.375696 3.641030 3.878218 2.691150 0.962504 0.000000 2.833975 3.925744 3.083976 1.690844 3.493496 3.350355 3.831866 3.780012 4.723128 4.590806 4.324256 3.591136 3.336328 4.747912 3.363600 3.054964 2.220346 5.172985 5.225284 3.059643 3.048029 2.331301 0.981258 1.558358 0.000000 4.779407 5.462110 5.840250 4.119900 4.118015 3.998855 3.413221 3.457026 5.038156 2.752816 1.780949 4.234237 4.920321 3.259951 3.575433 2.822229 3.306430 4.743203 4.956177 6.082023 6.243715 5.703388 4.502009 5.046363 4.239233 0.000000 5.658315 6.325457 6.700687 5.068272 4.860398 4.676241 4.115446 3.720152 5.826421 3.319095 2.383009 4.760137 5.514755 3.880569 4.059459 3.281927 3.936129 5.447736 5.678609 6.797170 7.023427 6.453193 5.310449 5.848661 5.133161 0.961612 0.000000 4.625692 5.522868 5.508650 3.900941 4.013023 3.689481 3.529679 2.496055 5.410336 3.262513 2.379309 3.635296 4.235247 3.845074 2.853767 1.851713 2.404014 5.271991 5.487629 5.348473 5.621735 4.938071 3.786862 4.377705 3.684894 0.976003 1.551607 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.671,-1.4437,-.0468;1.9716,-1.9144,.1106;-.2585,-2.4619,-.2239;.3189,-.6783,1.1169;.634,-.5447,-1.2405;-.3027,-.2369,-1.5108;1.2649,.2878,-1.1619;-2.9777,2.7594,.2882;3.358,-.7496,.6026;2.1169,1.4505,-.9512;1.5999,2.1599,-.5149;-1.7367,.2546,-1.7988;-2.3351,-.4291,-1.4193;2.8288,1.1729,-.3371;-1.9307,1.0611,-1.292;-2.1718,2.2353,.2401;-2.2423,1.5426,.935;3.8512,.0834,.6821;3.997,.2152,1.6233;-3.013,-1.6667,-.313;-2.2695,-2.2867,-.2966;-2.9773,-1.2307,.5523;-2.1235,.046,1.8819;-2.2591,.0026,2.8338;-1.2059,-.2592,1.7155;.4299,3.3254,.1517;.4096,4.2054,-.2356;-.4974,3.025,.2022; 0.6210313 0.4900063 0.3526264 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= 612 RedAO= T EigKep= 3.96D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517269849436 -936.558888167647 -0.041618318211 -936.559110419218 -0.000222251571 -936.559413406501 -0.000302987283 -936.559433555669 -0.000020149168 -936.559434758971 -0.000001203302 -936.559434842973 -0.000000084001 -936.559434855805 -0.000000012832 -936.559434855935 -0.000000000130 -936.559434855941 -0.000000000006 -936.559434856 10 9.335068119709e+02 -4.110009121937e+03 1.295569552204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2256.500S Fri May 5 11:07:06 2023 -24.65557 -24.64977 -24.64850 -19.17102 -19.17016 -19.16138 -19.14680 -19.13799 -19.13390 -19.13134 -19.12983 -6.86269 -1.20727 -1.16487 -1.16378 -1.06500 -1.06337 -1.05197 -1.03594 -1.02866 -1.02694 -1.01463 -1.01038 -0.59887 -0.58800 -0.58445 -0.57587 -0.56036 -0.55727 -0.54551 -0.54274 -0.53958 -0.52950 -0.51016 -0.50043 -0.46260 -0.44529 -0.44087 -0.43277 -0.42953 -0.41914 -0.41471 -0.40578 -0.40427 -0.40131 -0.38826 -0.38405 -0.37781 -0.37177 -0.36562 -0.36283 -0.34265 -0.33735 -0.33680 -0.32541 -0.32186 -0.02774 0.00555 0.00623 0.02911 0.03148 0.05219 0.06305 0.07546 0.08381 0.09383 0.09471 0.11174 0.11275 0.11839 0.12210 0.13561 0.14559 0.14844 0.15044 0.15312 0.16108 0.16299 0.16890 0.17845 0.18231 0.19190 0.19198 0.19880 0.20419 0.20654 0.21584 0.21785 0.22287 0.22902 0.23667 0.24032 0.24447 0.24661 0.25648 0.26102 0.26309 0.26882 0.27146 0.27785 0.27980 0.28475 0.29048 0.29603 0.30048 0.30928 0.32217 0.32582 0.33321 0.33661 0.35612 0.36594 0.37104 0.37444 0.38171 0.38596 0.40336 0.41843 0.42261 0.42782 0.43579 0.44994 0.45845 0.46551 0.47216 0.47832 0.48826 0.49385 0.50538 0.51464 0.51932 0.52648 0.53093 0.53376 0.54586 0.56057 0.56734 0.57370 0.57453 0.58725 0.60140 0.60456 0.60798 0.61392 0.63489 0.63715 0.64767 0.65297 0.65881 0.66481 0.68312 0.68839 0.72090 0.72882 0.73231 0.74110 0.75796 0.76134 0.76556 0.77573 0.77967 0.79396 0.80049 0.80357 0.82196 0.82795 0.83755 0.84402 0.85701 0.85946 0.86932 0.87958 0.88632 0.89973 0.90409 0.91121 0.91508 0.92508 0.93187 0.93889 0.95380 0.95692 0.97017 0.97973 0.98247 0.99197 0.99947 1.00764 1.01434 1.01569 1.01971 1.02756 1.03327 1.03680 1.04648 1.05158 1.05851 1.06819 1.08032 1.09300 1.10324 1.11014 1.11299 1.12080 1.12539 1.13781 1.14513 1.14978 1.16916 1.18281 1.18491 1.19669 1.20168 1.20537 1.21533 1.21912 1.22104 1.23552 1.23712 1.24384 1.24883 1.26353 1.27092 1.29193 1.29820 1.30574 1.31032 1.31779 1.32687 1.33562 1.34115 1.34589 1.36342 1.36724 1.37302 1.38738 1.40476 1.40868 1.41284 1.42998 1.44558 1.44839 1.45620 1.46659 1.47748 1.48064 1.49307 1.50733 1.51446 1.51761 1.52418 1.54871 1.55039 1.56457 1.57883 1.58897 1.59281 1.60367 1.61472 1.62346 1.64101 1.67727 1.67928 1.68243 1.70591 1.71479 1.73474 1.74007 1.75834 1.75859 1.77649 1.78194 1.79841 1.82101 1.84091 1.88258 1.88841 1.89990 1.91534 1.93844 1.97686 1.99688 2.01359 2.02559 2.03787 2.05355 2.07988 2.10637 2.13298 2.13621 2.16192 2.18609 2.19425 2.21747 2.23162 2.28793 2.29615 2.31999 2.34152 2.40749 2.46933 2.52677 2.59282 2.64086 2.65806 2.69255 2.69972 2.70892 2.73294 2.73694 2.74885 2.76277 2.77211 2.78552 2.80613 2.82107 2.85207 2.87104 2.89317 2.91579 2.92470 2.94923 2.99181 3.06711 3.10742 3.13142 3.13373 3.15117 3.16473 3.19556 3.20267 3.20771 3.22199 3.23582 3.25019 3.27947 3.30605 3.31531 3.32240 3.35664 3.36201 3.36877 3.37412 3.38497 3.39296 3.40926 3.41603 3.42413 3.42780 3.43595 3.44868 3.45367 3.47088 3.48515 3.48785 3.49287 3.50204 3.51418 3.52115 3.52486 3.54197 3.54797 3.56779 3.64211 3.68313 3.68817 3.71927 3.74276 3.77034 3.81164 3.84341 3.84506 3.86217 3.92895 3.97745 3.98552 3.99978 4.02965 4.08606 4.08884 4.10085 4.11166 4.14297 4.14856 4.16531 4.18130 4.21425 4.22591 4.22960 4.25969 4.26905 4.27668 4.29418 4.31722 4.33482 4.36104 4.39164 4.41435 4.44358 4.59446 4.61079 4.61474 4.62015 4.64660 4.66625 4.67272 4.68483 4.70832 4.70965 4.72065 4.72353 4.74325 4.75195 4.76447 4.77225 4.78589 4.79853 4.81112 4.82445 4.84201 4.84472 4.87922 4.88617 4.91733 4.94474 4.95651 4.98773 5.00340 5.02018 5.02947 5.03473 5.05688 5.06747 5.08172 5.08727 5.09984 5.12225 5.13046 5.14731 5.15510 5.16491 5.16987 5.18387 5.20328 5.20474 5.21512 5.22878 5.24594 5.26474 5.27673 5.28311 5.28785 5.29942 5.30936 5.31692 5.31888 5.33086 5.33390 5.34278 5.36370 5.37555 5.38165 5.40902 5.42624 5.43448 5.44574 5.46230 5.47576 5.48549 5.48835 5.50497 5.53700 5.54242 5.55190 5.56367 5.56722 5.58172 5.59102 5.60460 5.61165 5.63354 5.65379 5.66405 5.68484 5.69357 5.71039 5.73494 5.73691 5.74603 5.75079 5.76461 5.77650 5.78917 5.81731 5.83045 5.85245 5.89675 5.92580 6.09987 6.44085 6.47660 6.51004 6.52828 6.57105 6.60375 6.64331 6.64609 6.65158 6.65922 6.67833 6.71189 6.73537 6.74620 6.78001 6.84576 6.86358 6.89076 6.91583 6.94127 6.95838 6.96766 6.97194 6.97498 6.98559 6.99338 7.00799 7.01272 7.02578 7.03105 7.04751 7.05154 7.07958 7.11929 7.13231 7.13884 7.20172 7.24742 7.34679 7.36665 7.42724 7.45217 7.48523 7.65935 8.04327 8.06444 14.32923 14.34518 14.35038 14.35899 14.37053 14.37392 14.39000 14.39354 14.39715 14.40435 14.41566 14.42390 14.42998 14.43724 14.44878 14.45187 14.46097 14.46213 14.46841 14.47090 14.47922 14.48214 14.49588 14.59755 14.63756 14.64447 14.65131 14.65904 14.67957 14.68581 14.71535 14.78822 14.92739 15.02310 15.02959 15.03279 15.05623 15.06278 15.07711 15.09355 16.02079 19.33132 19.35416 19.36604 19.37276 19.38607 19.39756 19.42305 19.43841 19.45791 19.49024 19.53942 19.59003 19.59530 19.63967 19.66087 49.96333 49.99093 50.00271 50.01850 50.03389 50.04574 50.06424 50.12919 66.99844 67.06518 67.08267 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.181807 -0.421517 -0.372681 -0.443434 -1.216426 0.647594 0.673958 0.256937 0.331272 -0.835448 0.457323 -0.697886 0.350712 0.405991 0.317048 -0.668292 0.410244 -0.579964 0.227467 -0.569775 0.297298 0.285250 -0.651882 0.272061 0.361202 -0.657491 0.239887 0.398744 -0.00000 -3.1189 5.2432 4.6360 7.6623 -73.9397 -67.7381 -69.8591 -8.3965 -2.3927 -1.7288 -3.4274 2.7742 0.6532 -8.3965 -2.3927 -1.7288 -17.6739 76.3359 52.2388 -21.9376 37.6259 53.7826 -3.2479 -7.9538 -7.6466 2.4327 -1981.9753 -1055.0133 -444.4494 -157.1201 37.2531 -56.9490 -54.8588 -46.3467 5.6450 -496.8992 -322.4962 -319.8109 14.3497 -6.2027 -3.4559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-149 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5594349 RMSD=3.111e-09 Dipole=0.2094272,2.6440694,-1.4327307 Quadrupole=-6.4578345,5.3501095,1.107725,3.4920211,-0.636332,0.9495166 PG=C01 [X(B1F3H16O8)] 0 -0.0774457942 -1.5492671416 -0.1775498352 0 -1.1485525569 -2.4210706158 -0.3518215721 0 1.1578300283 -2.1803482321 -0.266176461 0 -0.1575246272 -0.5222227757 -1.1789533927 0 -0.1982093828 -0.9142130811 1.1703250786 0 0.6037421659 -0.3416475528 1.4428158103 0 -1.0795724783 -0.3631741116 1.3000489965 0 1.847160034 3.6743579173 0.1408546885 0 -2.8993102391 -1.7657463581 -0.5143194028 0 -2.296188301 0.4340302511 1.3809527319 0 -2.1114577504 1.3449127824 1.069313325 0 1.8085724233 0.5748530328 1.741322619 0 2.5509888582 0.2268093173 1.1961770417 0 -2.9424674854 0.0284081628 0.765552155 0 1.6503414625 1.4709745702 1.3993732727 0 1.2810044731 2.8960710121 0.1277906639 0 1.4947550027 2.4039639989 -0.6967662523 0 -3.6527223994 -1.1647376327 -0.3933811418 0 -3.9525435566 -0.9357617169 -1.2778140068 0 3.4642861636 -0.4773017443 -0.1769491373 0 2.9807766284 -1.3103662588 -0.2762782385 0 3.1729903384 0.0573270789 -0.9314784253 0 1.7742341936 1.1491274651 -1.9206423275 0 1.7949081411 1.3200807801 -2.8676170608 0 1.0444534842 0.5114114168 -1.767003491 0 -1.5030058457 2.9479326627 0.5877609427 0 -1.7349361322 3.6967821385 1.144654364 0 -0.5432085084 3.0135328821 0.4232388535