Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF186 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7179,2.0065,.8462;1.5638,1.505,1.1479;.7244,2.1503,-.1762;3.0048,1.0053,2.5368;3.0941,-1.7409,1.3582;3.8957,-1.9989,.8998;-1.316,.623,1.1326;-.1231,1.4365,1.049;2.3553,-2.201,.889;-1.8536,.5756,1.9249;2.8018,.8293,1.6161;2.8999,-.1572,1.4901;1.1187,-2.8794,-.0123;.6045,-2.1363,-.3623;.4858,-3.3611,.5256;.6087,2.2795,-1.6585;-.3376,2.1563,-1.9321;1.0842,1.5653,-2.0906;-1.9225,1.8193,-2.3402;-2.5416,2.5003,-2.0709;-2.2038,1.0201,-1.8652;-1.5384,-.5039,.2218;-.3815,-.6034,-.5912;-1.7479,-1.6759,.9243;-2.6381,-.2488,-.6201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071823/Gau-35239.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071823/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF186/ #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 7H2O-BF3/ CONF186 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0286 1.0325 1.036 1.4861 1.4924 0.9591 0.9588 0.9888 1.601 1.4463 0.9586 1.4659 1.6739 0.9994 0.969 0.9602 0.9928 0.9606 1.6709 0.959 0.9713 1.4176 1.3823 1.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 110.6789 109.9993 105.9987 105.8126 114.018 114.122 122.5543 121.442 112.9837 113.2904 119.4008 106.3456 106.0033 112.8709 103.7266 109.685 110.1235 104.8095 113.6137 108.7354 105.0706 106.6448 111.0337 110.5281 110.8334 107.8896 109.8237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 5 16 1 1 1 5 5 16 2 3 8 9 12 17 2 3 8 9 12 17 11 16 7 13 11 19 11 16 7 13 11 19 13 6 5 1 7 7 13 6 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.2889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5661 180.5798 176.9109 181.5899 176.5976 180.5048 174.0553 188.09 175.9766 177.5508 183.4139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 88.4287 -72.431 -153.6892 45.4511 155.7224 -77.6937 -86.5882 39.9957 141.4457 27.7571 23.3529 -90.3356 125.8559 -104.9817 3.3289 132.4913 -116.1533 130.9848 8.1487 -104.7132 3.0463 123.8881 -113.9739 -157.7606 -36.9188 85.2193 69.7279 -46.4236 -173.6048 70.2438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 792.9571092179 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.84D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 103 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00123 0.00183 0.00222 0.00306 0.00480 0.00603 0.00648 0.00875 0.01013 0.01201 0.01983 0.02031 0.02259 0.02361 0.02606 0.02905 0.03008 0.03146 0.03612 0.03782 0.04178 0.04740 0.04840 0.05641 0.05756 0.06382 0.06806 0.07118 0.07481 0.08103 0.08749 0.10033 0.10275 0.10649 0.11643 0.12498 0.12998 0.13219 0.14419 0.15754 0.16788 0.18388 0.20661 0.22754 0.24073 0.28210 0.32215 0.34344 0.39358 0.40199 0.42358 0.43641 0.44459 0.46692 0.50125 0.50279 0.50520 0.54564 0.54970 0.55619 0.56076 0.56455 0.58325 0.59079 0.66171 0.91055 2.46276 4.99213 -9.15471530e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.92813 1.95764 1.94854 2.89053 2.83965 1.81706 1.81701 1.86964 3.12309 2.81045 1.81580 2.76699 3.21759 1.88109 1.83418 1.82425 1.86111 1.83146 3.33063 1.81641 1.84204 2.72132 2.63342 2.67920 1.94187 1.90935 1.83024 1.85245 2.09906 2.01483 2.12636 2.12182 1.96537 2.06436 2.05079 1.86917 1.90241 2.07494 1.78887 1.89744 1.77777 1.80396 2.21608 1.83141 1.86187 1.85100 1.95118 1.93670 1.91009 1.89115 1.92143 3.12515 3.09884 3.12133 3.07631 3.09791 2.81980 3.15592 2.93786 3.28494 3.05103 3.12680 3.26362 1.92814 -1.65360 -2.30787 0.39358 2.55169 -1.45192 -1.72161 0.55796 3.06317 1.19935 1.04984 -0.81398 2.37101 -1.55595 0.11019 2.46641 -1.92337 2.32939 0.40525 -1.62518 0.38253 2.46319 -1.66759 3.13822 -1.06430 1.08810 2.95993 -1.21231 -1.52262 0.58833 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00008 -0.00002 0.00026 -0.00027 0.00001 0.00000 0.00001 -0.00005 0.00012 0.00000 -0.00006 -0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00013 -0.00011 0.00006 0.00009 -0.00002 -0.00004 -0.00007 0.00019 0.00003 -0.00022 -0.00001 0.00006 0.00011 -0.00017 -0.00013 -0.00009 -0.00012 -0.00002 0.00005 -0.00015 -0.00004 -0.00060 -0.00027 -0.00027 -0.00002 0.00007 0.00001 -0.00003 -0.00006 0.00001 -0.00014 -0.00004 -0.00000 0.00018 0.00011 -0.00011 0.00003 -0.00007 -0.00003 -0.00003 -0.00014 -0.00006 -0.00001 -0.00044 0.00006 -0.00037 0.00031 0.00000 0.00024 -0.00006 0.00027 0.00037 0.00030 0.00040 0.00026 0.00010 0.00007 -0.00009 -0.00007 0.00006 0.00016 0.00030 0.00031 0.00031 0.00038 -0.00017 -0.00017 -0.00010 0.00082 -0.00038 0.00065 -0.00055 -0.00004 0.00005 0.00003 0.00013 -0.00015 -0.00000 -0.00000 0.00000 0.00004 -0.00009 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00009 0.00003 0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00000 0.00003 -0.00013 0.00009 -0.00011 0.00009 0.00007 0.00007 -0.00011 0.00009 -0.00008 -0.00028 -0.00003 -0.00020 -0.00001 0.00001 -0.00043 0.00017 0.00022 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00008 -0.00013 0.00004 0.00009 -0.00004 0.00037 0.00015 -0.00011 -0.00005 -0.00004 0.00003 0.00004 -0.00016 -0.00001 -0.00010 0.00005 0.00001 0.00006 0.00001 0.00006 -0.00015 -0.00008 -0.00010 -0.00003 -0.00003 0.00007 -0.00004 0.00006 -0.00001 0.00024 -0.00010 0.00015 -0.00006 -0.00007 -0.00006 0.00005 0.00003 0.00004 -0.00011 0.00013 -0.00011 0.00013 -0.00008 0.00013 0.00001 0.00039 -0.00042 0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00012 -0.00009 0.00001 0.00013 -0.00004 -0.00004 -0.00003 0.00005 0.00012 -0.00033 0.00008 0.00013 0.00018 -0.00028 -0.00003 -0.00017 -0.00039 -0.00005 -0.00015 -0.00016 -0.00004 -0.00103 -0.00010 -0.00006 -0.00005 0.00004 0.00002 -0.00001 -0.00004 0.00003 -0.00022 -0.00017 0.00004 0.00027 0.00007 0.00026 0.00018 -0.00017 -0.00008 -0.00007 -0.00012 -0.00002 -0.00017 -0.00045 -0.00004 -0.00031 0.00032 0.00006 0.00026 -0.00000 0.00012 0.00029 0.00020 0.00037 0.00023 0.00017 0.00003 -0.00003 -0.00009 0.00030 0.00006 0.00045 0.00026 0.00024 0.00032 -0.00012 -0.00014 -0.00006 0.00071 -0.00025 0.00053 -0.00042 1.92804 1.95777 1.94855 2.89092 2.83923 1.81707 1.81701 1.86966 3.12307 2.81048 1.81580 2.76697 3.21757 1.88112 1.83417 1.82426 1.86115 1.83148 3.33064 1.81643 1.84206 2.72144 2.63333 2.67920 1.94199 1.90931 1.83020 1.85241 2.09912 2.01495 2.12603 2.12190 1.96550 2.06454 2.05051 1.86914 1.90224 2.07454 1.78882 1.89728 1.77761 1.80392 2.21505 1.83131 1.86181 1.85096 1.95122 1.93672 1.91008 1.89111 1.92146 3.12493 3.09867 3.12137 3.07658 3.09798 2.82006 3.15610 2.93769 3.28486 3.05096 3.12669 3.26360 1.92797 -1.65404 -2.30791 0.39327 2.55201 -1.45186 -1.72135 0.55796 3.06329 1.19964 1.05004 -0.81360 2.37123 -1.55579 0.11022 2.46638 -1.92346 2.32968 0.40531 -1.62473 0.38279 2.46343 -1.66727 3.13810 -1.06444 1.08804 2.96063 -1.21256 -1.52209 0.58791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000018 0.001191 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.314231e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0203 1.0359 1.0311 1.5296 1.5027 0.9615 0.9615 0.9894 1.6527 1.4872 0.9609 1.4642 1.7027 0.9954 0.9706 0.9653 0.9849 0.9692 1.7625 0.9612 0.9748 1.4401 1.3935 1.4178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 111.2607 109.3978 104.865 106.1374 120.2675 115.4412 121.8312 121.5713 112.6073 118.2792 117.5014 107.0957 109.0001 118.8853 102.4945 108.7151 101.8587 103.3592 126.9719 104.9322 106.6774 106.0547 111.7943 110.965 109.4401 108.3551 110.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 5 16 1 1 1 5 5 2 3 8 9 12 17 2 3 8 9 12 11 16 7 13 11 19 11 16 7 13 11 13 6 5 1 7 7 13 6 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5506 178.8391 176.2594 177.497 161.5628 180.8208 168.327 188.2134 174.8109 179.1526 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 12 12 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 110.4743 -94.7441 -132.231 22.5506 146.2013 -83.1889 -98.6409 31.9689 175.5066 68.7176 60.1516 -46.6374 135.8487 -89.1496 6.3132 141.3149 -110.2011 133.464 23.2188 -93.116 21.9175 141.1305 -95.5459 179.8069 -60.98 62.3435 169.5913 -69.4602 -87.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237405535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7179,2.0065,.8462;1.5638,1.505,1.1479;.7244,2.1503,-.1762;3.0048,1.0053,2.5368;3.0941,-1.7409,1.3582;3.8957,-1.9989,.8998;-1.316,.623,1.1326;-.1231,1.4365,1.049;2.3553,-2.2009,.889;-1.8536,.5757,1.9249;2.8018,.8293,1.6161;2.8999,-.1572,1.4901;1.1187,-2.8794,-.0123;.6045,-2.1363,-.3623;.4858,-3.3611,.5256;.6087,2.2795,-1.6585;-.3376,2.1563,-1.932;1.0842,1.5653,-2.0906;-1.9225,1.8193,-2.3402;-2.5416,2.5003,-2.0709;-2.2038,1.0201,-1.8652;-1.5384,-.5039,.2218;-.3814,-.6034,-.5912;-1.7479,-1.6759,.9243;-2.6381,-.2488,-.6201; 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0.8034996 0.5092452 0.3707681 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 9.96887668e-01 1.02838028e+00 5.76810067e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001630152 0.001312781 -0.000072581 -0.002447360 0.001703342 -0.001278019 0.000406425 -0.000106686 0.002083666 0.001717158 0.000890396 0.002950184 -0.000058148 0.001387797 0.001407919 0.003106362 -0.001786584 -0.001078076 0.000466473 0.002464775 0.002040578 -0.000115485 -0.000559196 -0.000544327 -0.001027654 -0.001748002 -0.001139368 -0.001358281 -0.000382893 0.000971798 0.000400892 0.000386316 -0.000818292 0.000185346 -0.000242025 0.000434685 0.003016270 -0.000220512 0.000500482 -0.003512285 0.003542646 -0.001851208 -0.003047153 -0.002366169 0.001632026 0.000202375 0.001744538 -0.000119210 -0.000363015 -0.000179532 -0.001092057 0.001691097 -0.001688983 -0.001943136 0.002966669 0.000955035 -0.001169336 -0.003147000 0.002405302 -0.000097567 -0.002053561 -0.003877131 0.002588074 -0.003002824 0.002237873 0.002164587 0.007856952 -0.000557115 -0.004096908 0.000826952 -0.008458623 0.004199015 -0.004340356 0.003142651 -0.005672932 0.008458623 0.002424049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.027974548870 -860.027980912700 -0.000006363830 -860.027980907261 0.000000005439 -860.027980996942 -0.000000089681 -860.027980999895 -0.000000002953 -860.027980999979 -0.000000000084 -860.027981000005 -0.000000000026 -860.027981000 7 8.574143520464e+02 -3.631217764509e+03 1.118476240343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40462.100S Tue Apr 25 03:23:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.730306 0.528784 0.504250 0.277762 -0.716599 0.275326 -0.838245 0.491096 0.448310 0.306186 -0.728769 0.469246 -0.606799 0.315606 0.278234 -0.646447 0.420795 0.252978 -0.596170 0.261778 0.316404 0.942268 -0.458334 -0.382026 -0.385330 -0.00000 -24.65439 -24.64398 -24.63550 -19.18756 -19.15350 -19.14673 -19.14374 -19.13884 -19.13847 -19.13561 -6.86050 -1.20104 -1.16058 -1.15286 -1.09478 -1.04577 -1.04128 -1.03128 -1.02762 -1.02252 -1.01745 -0.60332 -0.58882 -0.58681 -0.56909 -0.56317 -0.55408 -0.55269 -0.54135 -0.52723 -0.50590 -0.49896 -0.46550 -0.44687 -0.43927 -0.43180 -0.41975 -0.41770 -0.40405 -0.40174 -0.39611 -0.38919 -0.38019 -0.37166 -0.36756 -0.35460 -0.34392 -0.33777 -0.33769 -0.33302 -0.33078 -0.01693 0.00537 0.01522 0.02396 0.04385 0.05037 0.06613 0.08824 0.09560 0.09851 0.10669 0.11149 0.11953 0.13227 0.13815 0.14339 0.14749 0.15192 0.16160 0.16768 0.17289 0.17467 0.18296 0.18597 0.19630 0.20487 0.20922 0.21521 0.22061 0.22385 0.23494 0.23957 0.24442 0.24775 0.25301 0.25663 0.26298 0.27002 0.27509 0.28532 0.29126 0.29933 0.30142 0.31475 0.31682 0.32160 0.32399 0.33991 0.34533 0.35540 0.36205 0.37591 0.38034 0.38611 0.38993 0.42331 0.43434 0.45895 0.47506 0.47531 0.48486 0.49001 0.50064 0.50617 0.52083 0.52695 0.53889 0.55328 0.56729 0.56922 0.57613 0.58815 0.59217 0.61277 0.61818 0.63503 0.63688 0.65867 0.67065 0.77477 0.92216 0.92673 0.93408 0.94196 0.96517 0.96730 0.97020 0.97514 0.98284 0.99390 1.00516 1.01903 1.02933 1.04388 1.05317 1.05904 1.06832 1.07724 1.09162 1.09506 1.10118 1.12556 1.18649 1.22268 1.23312 1.25445 1.26199 1.27466 1.28684 1.29836 1.30025 1.31743 1.32983 1.33251 1.34586 1.35537 1.35761 1.36987 1.38499 1.39174 1.39932 1.40373 1.41213 1.42604 1.43218 1.45459 1.45837 1.47765 1.48214 1.49429 1.50131 1.51573 1.54026 1.55496 1.55558 1.58371 1.59403 1.59940 1.64751 1.66209 1.67276 1.69628 1.72992 1.74843 1.76523 1.78070 1.79188 1.88241 1.89391 1.92800 1.98642 2.00860 2.01780 2.02515 2.04065 2.06336 2.09574 2.11945 2.13952 2.18655 2.20880 2.24934 2.26234 2.28018 2.30189 2.30998 2.33171 2.37919 2.39881 2.43205 2.46188 2.47197 2.49595 2.56276 2.60515 2.66980 2.67593 2.68914 2.70327 2.71124 2.72292 2.74561 2.82027 2.85378 3.06984 3.08834 3.09832 3.10956 3.12207 3.12553 3.13199 3.13650 3.15586 3.16765 3.17346 3.19126 3.20907 3.26070 3.27602 3.29726 3.29915 3.32599 3.33205 3.34559 3.49666 3.56406 3.66009 3.67904 3.69213 3.70846 3.73607 3.78246 3.80393 3.80905 3.82157 3.82847 3.83184 3.84849 3.86853 3.88054 3.88265 3.88552 3.89375 3.90229 3.91938 3.92133 3.96144 3.96823 4.08866 4.22563 4.25130 4.36696 4.65553 4.65945 4.93536 4.95281 4.95762 4.98094 4.99486 5.05201 5.09546 5.24922 5.34021 5.37294 5.38207 5.40569 5.42336 5.54752 5.60004 5.60452 5.64822 5.65145 5.65771 5.74578 5.79928 6.32913 6.34179 6.37354 6.40380 6.43245 6.46380 6.57717 6.60371 6.66749 14.54783 49.83935 49.86626 49.87127 49.88498 49.91341 49.92220 49.93829 66.83086 66.84878 66.86239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710373 0.533831 0.479609 0.283898 -0.713848 0.278789 -0.801451 0.479449 0.436458 0.294464 -0.723447 0.455971 -0.584289 0.294716 0.283139 -0.613242 0.382198 0.283345 -0.625066 0.288066 0.303208 0.967096 -0.491164 -0.394196 -0.387161 -0.00000 5.70940668e-01 8.63131735e-01 4.02955639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4512 2.1939 1.0242 2.8228 -50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834 12.8568 -13.7487 0.8919 2.3998 3.2053 1.8834 -8.2169 -2.0523 16.5982 22.8831 27.2854 -29.4620 0.4123 -2.6175 16.1016 12.1399 -1360.0709 -1145.3394 -293.8395 39.8428 32.4696 22.0870 34.1962 -9.0820 -5.1201 -490.9579 -324.5345 -256.8284 12.3760 54.8393 36.4949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.027981 3.071E-9 1.281E-5 3.1505796,-7.5036098,4.3530301,-5.9481993,5.5661725,-0.1330929 C01 [X(B1F3H14O7)] 0.6977689 0.6269423 0.5944786 0.000014006 0.000000664 0.000015515 -0.000015966 0.000005840 -0.000007549 -0.000012725 0.000010659 -0.000022801 0.000002290 0.000007703 0.000008210 0.000005893 0.000000533 -0.000006887 0.000000306 -0.000005145 0.000002629 0.000006143 0.000004226 -0.000005049 -0.000011648 -0.000005718 0.000007472 -0.000010320 0.000002154 0.000005349 0.000001208 0.000003142 0.000003786 0.000014098 -0.000003678 0.000008487 -0.000006562 -0.000002011 -0.000006831 -0.000007751 -0.000007033 -0.000028725 0.000007192 0.000008238 0.000002197 0.000003989 0.000002360 0.000016665 0.000038630 -0.000011466 -0.000006767 -0.000020152 0.000003260 0.000017802 -0.000002287 -0.000002411 0.000007327 0.000000303 0.000007284 0.000005983 -0.000007659 0.000019548 -0.000033009 -0.000003016 -0.000030074 0.000028521 -0.000035029 -0.000006919 -0.000017206 0.000018180 -0.000002232 -0.000008769 0.000002726 -0.000004008 0.000005261 0.000018151 0.000005086 0.000008388 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF186 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; Optimization 7H2O-BF3/ CONF186 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF186/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0203 1.0359 1.0311 1.5296 1.5027 0.9615 0.9615 0.9894 1.6527 1.4872 0.9609 1.4642 1.7027 0.9954 0.9706 0.9653 0.9849 0.9692 1.7625 0.9612 0.9748 1.4401 1.3935 1.4178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 9 9 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 111.2607 109.3978 104.865 106.1374 120.2675 115.4412 121.8312 121.5713 112.6073 118.2792 117.5014 107.0957 109.0001 118.8853 102.4945 108.7151 101.8587 103.3592 126.9719 104.9322 106.6774 106.0547 111.7943 110.965 109.4401 108.3551 110.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 5 16 1 1 1 5 5 16 2 3 8 9 12 17 2 3 8 9 12 17 11 16 7 13 11 19 11 16 7 13 11 19 13 6 5 1 7 7 13 6 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.0577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5506 178.8391 176.2594 177.497 161.5628 180.8208 168.327 188.2134 174.8109 179.1526 186.9914 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 110.4743 -94.7441 -132.231 22.5506 146.2013 -83.1889 -98.6409 31.9689 175.5066 68.7176 60.1516 -46.6374 135.8487 -89.1496 6.3132 141.3149 -110.2011 133.464 23.2188 -93.116 21.9175 141.1305 -95.5459 179.8069 -60.98 62.3435 169.5913 -69.4602 -87.2396 33.7088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00090 0.00146 0.00159 0.00182 0.00313 0.00387 0.00457 0.00701 0.00745 0.00897 0.01233 0.01359 0.01573 0.01727 0.01798 0.01942 0.02091 0.02114 0.02415 0.02639 0.02711 0.02782 0.02852 0.02970 0.03095 0.03211 0.03475 0.03771 0.03978 0.04402 0.04969 0.05879 0.06072 0.06562 0.07419 0.07867 0.08221 0.08672 0.10123 0.10665 0.10874 0.12820 0.15481 0.17067 0.17632 0.19942 0.21220 0.27804 0.29301 0.34225 0.34935 0.36874 0.37437 0.39316 0.43045 0.44991 0.46582 0.47856 0.50140 0.51199 0.52913 0.54187 0.54201 0.54325 0.54350 0.70407 1.91100 3.74869 Angle between quadratic step and forces= 76.49 degrees. 1 2 3 0.00112031 0.00000126 0.00000000 0.00000076 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.92813 1.95764 1.94854 2.89053 2.83965 1.81706 1.81701 1.86964 3.12309 2.81045 1.81580 2.76699 3.21759 1.88109 1.83418 1.82425 1.86111 1.83146 3.33063 1.81641 1.84204 2.72132 2.63342 2.67920 1.94187 1.90935 1.83024 1.85245 2.09906 2.01483 2.12636 2.12182 1.96537 2.06436 2.05079 1.86917 1.90241 2.07494 1.78887 1.89744 1.77777 1.80396 2.21608 1.83141 1.86187 1.85100 1.95118 1.93670 1.91009 1.89115 1.92143 3.12515 3.09884 3.12133 3.07631 3.09791 2.81980 3.15592 2.93786 3.28494 3.05103 3.12680 3.26362 1.92814 -1.65360 -2.30787 0.39358 2.55169 -1.45192 -1.72161 0.55796 3.06317 1.19935 1.04984 -0.81398 2.37101 -1.55595 0.11019 2.46641 -1.92337 2.32939 0.40525 -1.62518 0.38253 2.46319 -1.66759 3.13822 -1.06430 1.08810 2.95993 -1.21231 -1.52262 0.58833 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00026 0.00004 0.00072 -0.00070 0.00001 -0.00000 0.00002 0.00040 -0.00005 0.00001 0.00005 0.00011 -0.00005 0.00000 0.00001 0.00009 0.00004 -0.00005 0.00006 0.00006 0.00015 -0.00002 -0.00013 -0.00002 -0.00014 -0.00019 0.00001 0.00061 0.00076 -0.00034 0.00059 -0.00001 0.00015 -0.00040 0.00004 -0.00059 -0.00137 0.00002 -0.00049 -0.00016 -0.00010 -0.00137 -0.00006 0.00016 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00010 -0.00031 -0.00034 -0.00006 0.00047 -0.00005 0.00094 0.00017 -0.00018 0.00017 0.00010 -0.00014 0.00024 -0.00089 -0.00017 -0.00110 -0.00039 0.00160 0.00128 0.00119 0.00086 -0.00022 0.00011 0.00015 0.00048 0.00112 0.00093 -0.00050 -0.00069 -0.00187 -0.00066 -0.00027 0.00093 0.00008 0.00003 0.00013 0.00064 0.00059 0.00069 0.00056 -0.00028 0.00039 -0.00045 -0.00015 0.00026 0.00004 0.00072 -0.00070 0.00001 -0.00000 0.00002 0.00040 -0.00005 0.00001 0.00005 0.00011 -0.00005 0.00000 0.00001 0.00009 0.00004 -0.00005 0.00006 0.00006 0.00015 -0.00002 -0.00013 -0.00002 -0.00014 -0.00019 0.00001 0.00061 0.00075 -0.00034 0.00059 -0.00001 0.00015 -0.00040 0.00004 -0.00059 -0.00137 0.00002 -0.00049 -0.00016 -0.00010 -0.00137 -0.00006 0.00016 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00010 -0.00031 -0.00034 -0.00006 0.00047 -0.00005 0.00094 0.00017 -0.00018 0.00017 0.00010 -0.00014 0.00024 -0.00089 -0.00017 -0.00110 -0.00039 0.00160 0.00128 0.00119 0.00086 -0.00022 0.00011 0.00015 0.00048 0.00112 0.00093 -0.00050 -0.00069 -0.00187 -0.00066 -0.00027 0.00093 0.00008 0.00003 0.00013 0.00064 0.00059 0.00069 0.00056 -0.00028 0.00039 -0.00045 1.92798 1.95790 1.94858 2.89125 2.83895 1.81707 1.81701 1.86966 3.12349 2.81040 1.81581 2.76703 3.21770 1.88104 1.83418 1.82426 1.86120 1.83150 3.33058 1.81647 1.84210 2.72147 2.63340 2.67907 1.94184 1.90922 1.83006 1.85246 2.09967 2.01558 2.12602 2.12241 1.96536 2.06451 2.05038 1.86921 1.90183 2.07357 1.78889 1.89695 1.77761 1.80386 2.21470 1.83135 1.86203 1.85098 1.95114 1.93670 1.91007 1.89112 1.92153 3.12484 3.09850 3.12127 3.07677 3.09786 2.82074 3.15608 2.93768 3.28511 3.05112 3.12666 3.26385 1.92725 -1.65377 -2.30897 0.39319 2.55329 -1.45064 -1.72042 0.55882 3.06295 1.19946 1.04999 -0.81350 2.37213 -1.55502 0.10968 2.46572 -1.92524 2.32872 0.40498 -1.62425 0.38261 2.46322 -1.66746 3.13886 -1.06372 1.08879 2.96049 -1.21259 -1.52222 0.58788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000018 0.003099 0.001120 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.052869e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.3235104355 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0243193161 0.000000 1.020322 0.000000 1.035940 1.697287 0.000000 3.122848 2.158210 3.804632 0.000000 4.401192 3.593844 4.775341 3.075472 0.000000 5.173376 4.332761 5.444449 3.645348 0.961522 0.000000 2.511989 3.018080 2.883166 4.691853 4.653006 5.536124 0.000000 1.031123 1.674250 1.638431 3.612049 4.344831 5.197769 1.487226 0.000000 4.398735 3.766244 4.685965 3.761701 0.989373 1.559551 4.190676 4.156287 0.000000 3.161087 3.701911 3.643976 5.224979 5.318993 6.236737 0.960881 2.154657 4.871726 0.000000 2.549779 1.529601 3.085667 0.961547 2.647435 3.251777 4.129094 3.040836 3.189866 4.793517 0.000000 3.131254 2.176407 3.601185 1.574228 1.652666 2.292976 4.166282 3.373485 2.261636 4.858110 0.995428 0.000000 4.787538 4.485007 4.877292 5.133302 2.688165 3.091636 3.836735 4.287671 1.702674 4.504591 4.425966 3.661034 0.000000 4.236151 4.081300 4.172571 5.107211 3.111945 3.571730 3.339139 3.747862 2.217490 4.112506 4.294741 3.690817 0.970606 0.000000 5.046461 4.853751 5.228327 5.567666 3.288025 3.802311 3.621128 4.376392 2.327869 4.121854 4.932120 4.214019 0.965349 1.509766 0.000000 2.526736 3.077304 1.502677 5.071769 5.551886 6.080419 3.674605 2.862830 5.319113 4.480510 4.248875 4.615485 5.178714 4.311433 5.601477 0.000000 2.969230 3.727467 2.043941 5.823539 6.338998 6.922168 3.714545 3.123643 6.030718 4.391744 5.045389 5.430314 5.709732 4.803395 6.006647 0.984860 0.000000 2.833206 3.251599 1.948302 5.177917 5.100836 5.596466 3.433366 2.921586 4.733615 4.313198 4.277789 4.433506 4.388654 3.479126 4.829545 0.969168 1.533075 0.000000 4.016926 4.942189 3.372481 7.100088 7.518259 8.191377 3.869528 3.812367 7.076116 4.239605 6.383590 6.728588 6.467200 5.562855 6.524959 2.710094 1.762493 2.945598 0.000000 4.964177 5.877377 4.272635 8.033870 8.367981 9.007236 4.738758 4.767949 7.886633 5.060984 7.300235 7.628764 7.166592 6.240821 7.213116 3.426360 2.463341 3.619110 0.961202 0.000000 3.993607 4.885734 3.486329 7.019392 7.145473 7.849443 3.256571 3.550778 6.612427 3.578483 6.291304 6.520259 5.855799 4.981761 5.807547 3.005042 2.223046 2.971495 0.974765 1.553014 0.000000 3.453746 3.926268 3.428834 5.656105 4.940368 5.697713 1.464226 2.576052 4.245504 2.036896 4.935746 4.792451 3.335468 2.663231 3.089697 3.646679 3.610961 3.094201 3.615856 4.325816 2.817783 0.000000 3.230129 3.524235 2.918666 5.242607 4.322344 4.934689 2.320346 2.691228 3.648227 3.184079 4.378977 4.183850 2.799690 1.885026 2.983209 2.826759 3.079202 2.033990 3.678484 4.375231 3.121882 1.440061 0.000000 4.591668 4.880013 4.690780 6.279684 4.985137 5.698299 2.366660 3.667688 4.147737 2.621960 5.616059 5.257452 2.927312 2.567485 2.329549 4.942522 4.964063 4.277371 4.890799 5.503050 4.013237 1.393546 2.313342 0.000000 4.144823 4.846727 3.921220 6.780927 6.311660 7.044818 2.374776 3.353486 5.624538 2.632314 6.056480 6.042083 4.618040 3.865511 4.356919 3.792011 3.389949 3.367993 2.745977 3.266882 1.794077 1.417770 2.317265 2.304197 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1543,2.0105,.8557;1.1606,2.0731,.6992;-.3716,2.1297,-.0288;3.2192,2.5232,1.1657;3.8337,-.1184,-.2844;4.4881,-.1294,-.9888;-.4813,-.3481,1.4414;-.0836,1.0608,1.1791;3.2085,-.8602,-.4784;-.7823,-.637,2.307;2.6725,2.136,.4759;3.1277,1.3037,.1744;2.0389,-2.0149,-.9231;1.2187,-1.5565,-1.1663;1.7353,-2.6497,-.2622;-1.1942,2.0147,-1.2811;-2.1364,1.8783,-1.0288;-.9245,1.1468,-1.6175;-3.579,1.1354,-.3409;-4.4392,1.0458,-.7604;-3.2999,.2384,-.0806;-.9362,-1.2295,.3642;-.4152,-.6691,-.8557;-.4554,-2.5281,.5205;-2.3515,-1.2408,.2816; 0.8034996 0.5092452 0.3707681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027980999992 -860.027981000 1 8.574143613258e+02 -3.631217767448e+03 1.118476234003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D+01 1.11D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D+00 2.00D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.84D-02 1.31D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.32D-04 1.04D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D-07 4.55D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-10 1.19D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-13 3.93D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.416 0.744 75.170 0.358 -0.117 66.873 92.076 0.972 87.821 -0.003 -0.950 83.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3712.500S Tue Apr 25 03:31:12 2023 -24.65439 -24.64398 -24.63550 -19.18756 -19.15350 -19.14673 -19.14374 -19.13884 -19.13847 -19.13561 -6.86050 -1.20104 -1.16058 -1.15286 -1.09478 -1.04577 -1.04128 -1.03128 -1.02762 -1.02252 -1.01745 -0.60332 -0.58882 -0.58681 -0.56909 -0.56317 -0.55408 -0.55269 -0.54135 -0.52723 -0.50590 -0.49896 -0.46550 -0.44687 -0.43927 -0.43180 -0.41975 -0.41770 -0.40405 -0.40174 -0.39611 -0.38919 -0.38019 -0.37166 -0.36756 -0.35460 -0.34392 -0.33777 -0.33769 -0.33302 -0.33078 -0.01693 0.00537 0.01522 0.02396 0.04385 0.05037 0.06613 0.08824 0.09560 0.09851 0.10669 0.11149 0.11953 0.13227 0.13815 0.14339 0.14749 0.15192 0.16160 0.16768 0.17289 0.17467 0.18296 0.18597 0.19630 0.20487 0.20922 0.21521 0.22061 0.22385 0.23494 0.23957 0.24442 0.24775 0.25301 0.25663 0.26298 0.27002 0.27509 0.28532 0.29126 0.29933 0.30142 0.31475 0.31682 0.32160 0.32399 0.33991 0.34533 0.35540 0.36205 0.37591 0.38034 0.38611 0.38993 0.42331 0.43434 0.45895 0.47506 0.47531 0.48486 0.49001 0.50064 0.50617 0.52083 0.52695 0.53889 0.55328 0.56729 0.56922 0.57613 0.58815 0.59217 0.61277 0.61818 0.63503 0.63688 0.65867 0.67065 0.77477 0.92216 0.92673 0.93408 0.94196 0.96517 0.96730 0.97020 0.97514 0.98284 0.99390 1.00516 1.01903 1.02933 1.04387 1.05317 1.05904 1.06832 1.07724 1.09162 1.09506 1.10118 1.12556 1.18649 1.22268 1.23312 1.25445 1.26199 1.27466 1.28684 1.29836 1.30025 1.31743 1.32983 1.33251 1.34586 1.35537 1.35761 1.36987 1.38499 1.39174 1.39932 1.40373 1.41213 1.42604 1.43218 1.45459 1.45837 1.47765 1.48214 1.49429 1.50131 1.51573 1.54026 1.55496 1.55558 1.58371 1.59403 1.59940 1.64751 1.66209 1.67276 1.69628 1.72992 1.74843 1.76523 1.78070 1.79188 1.88241 1.89391 1.92800 1.98642 2.00860 2.01780 2.02515 2.04065 2.06336 2.09574 2.11945 2.13952 2.18655 2.20880 2.24934 2.26234 2.28018 2.30189 2.30998 2.33171 2.37919 2.39881 2.43205 2.46188 2.47197 2.49595 2.56276 2.60515 2.66980 2.67593 2.68914 2.70327 2.71124 2.72292 2.74561 2.82027 2.85378 3.06984 3.08834 3.09832 3.10956 3.12207 3.12553 3.13199 3.13650 3.15586 3.16765 3.17346 3.19126 3.20907 3.26070 3.27602 3.29726 3.29915 3.32599 3.33205 3.34559 3.49666 3.56406 3.66009 3.67904 3.69213 3.70846 3.73607 3.78246 3.80393 3.80905 3.82157 3.82847 3.83184 3.84849 3.86853 3.88054 3.88265 3.88552 3.89375 3.90229 3.91938 3.92133 3.96144 3.96823 4.08866 4.22563 4.25130 4.36696 4.65553 4.65945 4.93536 4.95281 4.95762 4.98094 4.99486 5.05201 5.09546 5.24922 5.34021 5.37295 5.38207 5.40569 5.42336 5.54752 5.60004 5.60452 5.64822 5.65145 5.65771 5.74577 5.79928 6.32913 6.34179 6.37354 6.40380 6.43245 6.46380 6.57717 6.60371 6.66749 14.54783 49.83935 49.86626 49.87127 49.88498 49.91341 49.92220 49.93829 66.83086 66.84878 66.86239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710373 0.533831 0.479609 0.283898 -0.713848 0.278789 -0.801452 0.479449 0.436458 0.294465 -0.723447 0.455971 -0.584289 0.294716 0.283139 -0.613242 0.382198 0.283345 -0.625066 0.288066 0.303208 0.967096 -0.491164 -0.394196 -0.387161 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.782516 0.001399 -0.506987 0.016422 -0.006435 0.052301 -0.033791 0.967096 -0.491164 -0.394196 -0.387161 -0.00000 5.70940177e-01 8.63131407e-01 4.02955874e-01 8.34163664e+01 7.44466204e-01 7.51701789e+01 3.58405953e-01 -1.17194112e-01 6.68731679e+01 -5.3325 -2.1758 -0.0010 -0.0008 -0.0007 3.0314 24.5176 39.8625 42.4160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5172 39.8594 42.3980 49.5303 57.4401 72.7012 79.9758 90.7597 119.1928 129.9639 161.3625 176.9068 213.1511 213.8100 226.4423 238.5007 246.6475 265.1664 283.3042 286.6850 315.0292 352.9593 366.9951 373.8397 379.7061 390.9819 398.4719 470.3271 491.1593 498.1092 510.0811 516.4585 543.6475 597.6340 647.3016 654.2795 740.7703 796.4253 877.2076 905.2523 933.0897 974.3135 1010.3735 1014.5396 1077.4128 1108.8085 1187.5195 1424.9052 1637.8435 1650.2071 1674.3886 1696.1731 1709.8829 1726.0012 1785.1541 2490.8591 2639.2701 2870.4290 3226.3325 3358.9143 3454.9547 3639.9773 3725.0051 3768.2749 3840.4477 3882.2217 3883.1118 3884.4846 3893.3812 5.0696 7.6009 6.7012 5.9535 7.4882 5.9677 5.8820 6.4747 6.1275 5.0598 5.2474 6.5863 1.6043 1.4762 1.3139 1.6832 2.3283 3.0790 2.1432 1.4927 2.0879 5.4600 2.2880 3.6700 1.6342 1.5867 2.3295 1.1650 1.2083 3.6604 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF186 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.3235104355 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0243193161 0.000000 1.020322 0.000000 1.035940 1.697287 0.000000 3.122848 2.158210 3.804632 0.000000 4.401192 3.593844 4.775341 3.075472 0.000000 5.173376 4.332761 5.444449 3.645348 0.961522 0.000000 2.511989 3.018080 2.883166 4.691853 4.653006 5.536124 0.000000 1.031123 1.674250 1.638431 3.612049 4.344831 5.197769 1.487226 0.000000 4.398735 3.766244 4.685965 3.761701 0.989373 1.559551 4.190676 4.156287 0.000000 3.161087 3.701911 3.643976 5.224979 5.318993 6.236737 0.960881 2.154657 4.871726 0.000000 2.549779 1.529601 3.085667 0.961547 2.647435 3.251777 4.129094 3.040836 3.189866 4.793517 0.000000 3.131254 2.176407 3.601185 1.574228 1.652666 2.292976 4.166282 3.373485 2.261636 4.858110 0.995428 0.000000 4.787538 4.485007 4.877292 5.133302 2.688165 3.091636 3.836735 4.287671 1.702674 4.504591 4.425966 3.661034 0.000000 4.236151 4.081300 4.172571 5.107211 3.111945 3.571730 3.339139 3.747862 2.217490 4.112506 4.294741 3.690817 0.970606 0.000000 5.046461 4.853751 5.228327 5.567666 3.288025 3.802311 3.621128 4.376392 2.327869 4.121854 4.932120 4.214019 0.965349 1.509766 0.000000 2.526736 3.077304 1.502677 5.071769 5.551886 6.080419 3.674605 2.862830 5.319113 4.480510 4.248875 4.615485 5.178714 4.311433 5.601477 0.000000 2.969230 3.727467 2.043941 5.823539 6.338998 6.922168 3.714545 3.123643 6.030718 4.391744 5.045389 5.430314 5.709732 4.803395 6.006647 0.984860 0.000000 2.833206 3.251599 1.948302 5.177917 5.100836 5.596466 3.433366 2.921586 4.733615 4.313198 4.277789 4.433506 4.388654 3.479126 4.829545 0.969168 1.533075 0.000000 4.016926 4.942189 3.372481 7.100088 7.518259 8.191377 3.869528 3.812367 7.076116 4.239605 6.383590 6.728588 6.467200 5.562855 6.524959 2.710094 1.762493 2.945598 0.000000 4.964177 5.877377 4.272635 8.033870 8.367981 9.007236 4.738758 4.767949 7.886633 5.060984 7.300235 7.628764 7.166592 6.240821 7.213116 3.426360 2.463341 3.619110 0.961202 0.000000 3.993607 4.885734 3.486329 7.019392 7.145473 7.849443 3.256571 3.550778 6.612427 3.578483 6.291304 6.520259 5.855799 4.981761 5.807547 3.005042 2.223046 2.971495 0.974765 1.553014 0.000000 3.453746 3.926268 3.428834 5.656105 4.940368 5.697713 1.464226 2.576052 4.245504 2.036896 4.935746 4.792451 3.335468 2.663231 3.089697 3.646679 3.610961 3.094201 3.615856 4.325816 2.817783 0.000000 3.230129 3.524235 2.918666 5.242607 4.322344 4.934689 2.320346 2.691228 3.648227 3.184079 4.378977 4.183850 2.799690 1.885026 2.983209 2.826759 3.079202 2.033990 3.678484 4.375231 3.121882 1.440061 0.000000 4.591668 4.880013 4.690780 6.279684 4.985137 5.698299 2.366660 3.667688 4.147737 2.621960 5.616059 5.257452 2.927312 2.567485 2.329549 4.942522 4.964063 4.277371 4.890799 5.503050 4.013237 1.393546 2.313342 0.000000 4.144823 4.846727 3.921220 6.780927 6.311660 7.044818 2.374776 3.353486 5.624538 2.632314 6.056480 6.042083 4.618040 3.865511 4.356919 3.792011 3.389949 3.367993 2.745977 3.266882 1.794077 1.417770 2.317265 2.304197 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1543,2.0105,.8557;1.1606,2.0731,.6992;-.3716,2.1297,-.0288;3.2192,2.5232,1.1657;3.8337,-.1184,-.2844;4.4881,-.1294,-.9888;-.4813,-.3481,1.4414;-.0836,1.0608,1.1791;3.2085,-.8602,-.4784;-.7823,-.637,2.307;2.6725,2.136,.4759;3.1277,1.3037,.1744;2.0389,-2.0149,-.9231;1.2187,-1.5565,-1.1663;1.7353,-2.6497,-.2622;-1.1942,2.0147,-1.2811;-2.1364,1.8783,-1.0288;-.9245,1.1468,-1.6175;-3.579,1.1354,-.3409;-4.4392,1.0458,-.7604;-3.2999,.2384,-.0806;-.9362,-1.2295,.3642;-.4152,-.6691,-.8557;-.4554,-2.5281,.5205;-2.3515,-1.2408,.2816; 0.8034996 0.5092452 0.3707681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027980999996 -860.027981000 1 8.574143484205e+02 -3.631217763334e+03 1.118476242795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.400S Tue Apr 25 03:31:17 2023 -24.65439 -24.64398 -24.63550 -19.18756 -19.15350 -19.14673 -19.14374 -19.13884 -19.13847 -19.13561 -6.86050 -1.20104 -1.16058 -1.15286 -1.09478 -1.04577 -1.04128 -1.03128 -1.02762 -1.02252 -1.01745 -0.60332 -0.58882 -0.58681 -0.56909 -0.56317 -0.55408 -0.55269 -0.54135 -0.52723 -0.50590 -0.49896 -0.46550 -0.44687 -0.43927 -0.43180 -0.41975 -0.41770 -0.40405 -0.40174 -0.39611 -0.38919 -0.38019 -0.37166 -0.36756 -0.35460 -0.34392 -0.33777 -0.33769 -0.33302 -0.33078 -0.01693 0.00537 0.01522 0.02396 0.04385 0.05037 0.06613 0.08824 0.09560 0.09851 0.10669 0.11149 0.11953 0.13227 0.13815 0.14339 0.14749 0.15192 0.16160 0.16768 0.17289 0.17467 0.18296 0.18597 0.19630 0.20487 0.20922 0.21521 0.22061 0.22385 0.23494 0.23957 0.24442 0.24775 0.25301 0.25663 0.26298 0.27002 0.27509 0.28532 0.29126 0.29933 0.30142 0.31475 0.31682 0.32160 0.32399 0.33991 0.34533 0.35540 0.36205 0.37591 0.38034 0.38611 0.38993 0.42331 0.43434 0.45895 0.47506 0.47531 0.48486 0.49001 0.50064 0.50617 0.52083 0.52695 0.53889 0.55328 0.56729 0.56922 0.57613 0.58815 0.59217 0.61277 0.61818 0.63503 0.63688 0.65867 0.67065 0.77477 0.92216 0.92673 0.93408 0.94196 0.96517 0.96730 0.97020 0.97514 0.98284 0.99390 1.00516 1.01903 1.02933 1.04388 1.05317 1.05904 1.06832 1.07724 1.09162 1.09506 1.10118 1.12556 1.18649 1.22268 1.23312 1.25445 1.26199 1.27466 1.28684 1.29836 1.30025 1.31743 1.32983 1.33251 1.34586 1.35537 1.35761 1.36987 1.38499 1.39174 1.39932 1.40373 1.41213 1.42604 1.43218 1.45459 1.45837 1.47765 1.48214 1.49429 1.50131 1.51573 1.54026 1.55496 1.55558 1.58371 1.59403 1.59940 1.64751 1.66209 1.67276 1.69628 1.72992 1.74843 1.76523 1.78070 1.79188 1.88241 1.89391 1.92800 1.98642 2.00860 2.01780 2.02515 2.04065 2.06336 2.09574 2.11945 2.13952 2.18655 2.20880 2.24934 2.26234 2.28018 2.30189 2.30998 2.33171 2.37919 2.39881 2.43205 2.46188 2.47197 2.49595 2.56276 2.60515 2.66980 2.67593 2.68914 2.70327 2.71124 2.72292 2.74561 2.82027 2.85378 3.06984 3.08834 3.09832 3.10956 3.12207 3.12553 3.13199 3.13650 3.15586 3.16765 3.17346 3.19126 3.20907 3.26070 3.27602 3.29726 3.29915 3.32599 3.33205 3.34559 3.49666 3.56406 3.66009 3.67904 3.69213 3.70846 3.73607 3.78246 3.80393 3.80905 3.82157 3.82847 3.83184 3.84849 3.86853 3.88054 3.88265 3.88552 3.89375 3.90229 3.91938 3.92133 3.96144 3.96823 4.08866 4.22563 4.25130 4.36696 4.65553 4.65945 4.93536 4.95281 4.95762 4.98094 4.99486 5.05201 5.09546 5.24922 5.34021 5.37294 5.38207 5.40569 5.42336 5.54752 5.60004 5.60452 5.64822 5.65145 5.65771 5.74578 5.79928 6.32913 6.34179 6.37354 6.40380 6.43245 6.46380 6.57717 6.60371 6.66749 14.54783 49.83935 49.86626 49.87127 49.88498 49.91341 49.92220 49.93829 66.83086 66.84878 66.86239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710373 0.533831 0.479609 0.283898 -0.713848 0.278789 -0.801451 0.479449 0.436458 0.294464 -0.723447 0.455971 -0.584289 0.294716 0.283139 -0.613242 0.382198 0.283345 -0.625066 0.288066 0.303208 0.967096 -0.491164 -0.394196 -0.387161 0.00000 1.4512 2.1939 1.0242 2.8228 -50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834 12.8568 -13.7487 0.8919 2.3998 3.2053 1.8834 -8.2170 -2.0523 16.5982 22.8831 27.2854 -29.4620 0.4123 -2.6175 16.1016 12.1399 -1360.0709 -1145.3394 -293.8395 39.8427 32.4695 22.0870 34.1962 -9.0820 -5.1201 -490.9580 -324.5345 -256.8284 12.3760 54.8393 36.4949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF186 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.027981 RMSD=2.877e-09 Dipole=0.6977693,0.6269423,0.5944784 Quadrupole=3.1505787,-7.5036078,4.3530291,-5.9481991,5.5661711,-0.1330929 PG=C01 [X(B1F3H14O7)] 0 0.7558133999 1.931686944 0.8158017859 0 1.6423306632 1.5420812153 1.1372839028 0 0.7440060853 2.0383771145 -0.2145618733 0 3.2973653287 1.2173859175 2.4838739137 0 3.1144975867 -1.7094118156 1.5570829227 0 3.9038663274 -2.1523956131 1.2327577154 0 -1.0837536647 0.2472053692 1.1134614728 0 -0.0051109434 1.2669807004 1.0216527828 0 2.3484320311 -2.1573377201 1.1196291727 0 -1.7978631172 0.3209450897 1.7521336954 0 2.9550043579 0.9321579722 1.6318141598 0 3.0429280326 -0.0588026334 1.597985668 0 1.0570581438 -2.809274306 0.2216149552 0 0.7193980451 -2.1306535141 -0.3846313662 0 0.2591579786 -3.0886397767 0.6876723577 0 0.5325400004 1.9707342578 -1.7007468122 0 -0.3756087483 2.2920188798 -1.9056626873 0 0.4709447582 1.0150885742 -1.8498596837 0 -2.1354001727 2.3848069815 -1.9357913335 0 -2.6923749559 2.5537078744 -2.7007500298 0 -2.4379850772 1.5423325061 -1.5499864839 0 -1.4330384698 -0.6039109934 -0.0256433794 0 -0.27814 -0.611759825 -0.8858313704 0 -1.7237715404 -1.9073802823 0.3723687577 0 -2.5247386613 -0.0606137036 -0.7488943223 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF186 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.3235104355 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0243193161 0.000000 1.020322 0.000000 1.035940 1.697287 0.000000 3.122848 2.158210 3.804632 0.000000 4.401192 3.593844 4.775341 3.075472 0.000000 5.173376 4.332761 5.444449 3.645348 0.961522 0.000000 2.511989 3.018080 2.883166 4.691853 4.653006 5.536124 0.000000 1.031123 1.674250 1.638431 3.612049 4.344831 5.197769 1.487226 0.000000 4.398735 3.766244 4.685965 3.761701 0.989373 1.559551 4.190676 4.156287 0.000000 3.161087 3.701911 3.643976 5.224979 5.318993 6.236737 0.960881 2.154657 4.871726 0.000000 2.549779 1.529601 3.085667 0.961547 2.647435 3.251777 4.129094 3.040836 3.189866 4.793517 0.000000 3.131254 2.176407 3.601185 1.574228 1.652666 2.292976 4.166282 3.373485 2.261636 4.858110 0.995428 0.000000 4.787538 4.485007 4.877292 5.133302 2.688165 3.091636 3.836735 4.287671 1.702674 4.504591 4.425966 3.661034 0.000000 4.236151 4.081300 4.172571 5.107211 3.111945 3.571730 3.339139 3.747862 2.217490 4.112506 4.294741 3.690817 0.970606 0.000000 5.046461 4.853751 5.228327 5.567666 3.288025 3.802311 3.621128 4.376392 2.327869 4.121854 4.932120 4.214019 0.965349 1.509766 0.000000 2.526736 3.077304 1.502677 5.071769 5.551886 6.080419 3.674605 2.862830 5.319113 4.480510 4.248875 4.615485 5.178714 4.311433 5.601477 0.000000 2.969230 3.727467 2.043941 5.823539 6.338998 6.922168 3.714545 3.123643 6.030718 4.391744 5.045389 5.430314 5.709732 4.803395 6.006647 0.984860 0.000000 2.833206 3.251599 1.948302 5.177917 5.100836 5.596466 3.433366 2.921586 4.733615 4.313198 4.277789 4.433506 4.388654 3.479126 4.829545 0.969168 1.533075 0.000000 4.016926 4.942189 3.372481 7.100088 7.518259 8.191377 3.869528 3.812367 7.076116 4.239605 6.383590 6.728588 6.467200 5.562855 6.524959 2.710094 1.762493 2.945598 0.000000 4.964177 5.877377 4.272635 8.033870 8.367981 9.007236 4.738758 4.767949 7.886633 5.060984 7.300235 7.628764 7.166592 6.240821 7.213116 3.426360 2.463341 3.619110 0.961202 0.000000 3.993607 4.885734 3.486329 7.019392 7.145473 7.849443 3.256571 3.550778 6.612427 3.578483 6.291304 6.520259 5.855799 4.981761 5.807547 3.005042 2.223046 2.971495 0.974765 1.553014 0.000000 3.453746 3.926268 3.428834 5.656105 4.940368 5.697713 1.464226 2.576052 4.245504 2.036896 4.935746 4.792451 3.335468 2.663231 3.089697 3.646679 3.610961 3.094201 3.615856 4.325816 2.817783 0.000000 3.230129 3.524235 2.918666 5.242607 4.322344 4.934689 2.320346 2.691228 3.648227 3.184079 4.378977 4.183850 2.799690 1.885026 2.983209 2.826759 3.079202 2.033990 3.678484 4.375231 3.121882 1.440061 0.000000 4.591668 4.880013 4.690780 6.279684 4.985137 5.698299 2.366660 3.667688 4.147737 2.621960 5.616059 5.257452 2.927312 2.567485 2.329549 4.942522 4.964063 4.277371 4.890799 5.503050 4.013237 1.393546 2.313342 0.000000 4.144823 4.846727 3.921220 6.780927 6.311660 7.044818 2.374776 3.353486 5.624538 2.632314 6.056480 6.042083 4.618040 3.865511 4.356919 3.792011 3.389949 3.367993 2.745977 3.266882 1.794077 1.417770 2.317265 2.304197 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1543,2.0105,.8557;1.1606,2.0731,.6992;-.3716,2.1297,-.0288;3.2192,2.5232,1.1657;3.8337,-.1184,-.2844;4.4881,-.1294,-.9888;-.4813,-.3481,1.4414;-.0836,1.0608,1.1791;3.2085,-.8602,-.4784;-.7823,-.637,2.307;2.6725,2.136,.4759;3.1277,1.3037,.1744;2.0389,-2.0149,-.9231;1.2187,-1.5565,-1.1663;1.7353,-2.6497,-.2622;-1.1942,2.0147,-1.2811;-2.1364,1.8783,-1.0288;-.9245,1.1468,-1.6175;-3.579,1.1354,-.3409;-4.4392,1.0458,-.7604;-3.2999,.2384,-.0806;-.9362,-1.2295,.3642;-.4152,-.6691,-.8557;-.4554,-2.5281,.5205;-2.3515,-1.2408,.2816; 0.8034996 0.5092452 0.3707681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027980999996 -860.027981000 1 8.574143484205e+02 -3.631217763334e+03 1.118476242795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6527 162.01 0.0137 0.000 50 52 0.65154 50 54 -0.17259 51 52 -0.17101 -859.746749142 2 Singlet-A 7.7503 159.97 0.0345 0.000 50 52 0.16895 51 52 0.64195 51 53 0.17161 51 55 -0.13754 3 Singlet-A 7.8752 157.44 0.0649 0.000 48 52 -0.33804 48 53 -0.26371 49 52 0.52776 4 Singlet-A 7.8885 157.17 0.0299 0.000 48 52 0.51215 48 53 -0.12220 48 54 0.10680 49 52 0.29895 49 53 -0.31066 5 Singlet-A 8.0994 153.08 0.0132 0.000 46 52 -0.11572 46 53 -0.12214 47 52 0.66059 47 54 0.10604 6 Singlet-A 8.2856 149.64 0.0667 0.000 46 52 0.60274 46 53 0.18033 46 55 0.14514 47 52 0.13816 47 53 -0.17597 7 Singlet-A 8.4804 146.20 0.0090 0.000 50 52 0.17593 50 53 0.47658 50 54 0.35831 51 53 -0.27019 8 Singlet-A 8.4892 146.05 0.0138 0.000 48 52 0.22986 48 53 0.31447 48 54 -0.15622 49 52 0.30117 49 53 0.38303 49 54 -0.20947 49 56 -0.10929 9 Singlet-A 8.5032 145.81 0.0147 0.000 50 53 0.24160 50 54 0.15038 51 52 -0.20218 51 53 0.56303 51 55 -0.14906 10 Singlet-A 8.6127 143.96 0.0009 0.000 48 53 0.15110 49 53 -0.12817 50 53 -0.41034 50 54 0.48487 11 Singlet-A 8.6185 143.86 0.0201 0.000 45 52 -0.16170 48 52 -0.20714 48 53 0.38844 48 56 0.13710 49 52 0.16116 49 53 -0.31143 49 56 -0.10641 50 53 0.11136 50 54 -0.21321 51 53 -0.10870 12 Singlet-A 8.6811 142.82 0.0174 0.000 45 52 0.65892 45 54 -0.11421 50 53 0.11519 13 Singlet-A 8.7779 141.25 0.0017 0.000 44 52 0.11152 51 54 0.48048 51 55 0.42637 51 58 0.10052 14 Singlet-A 8.8175 140.61 0.0058 0.000 44 52 -0.17844 46 52 0.17916 47 53 0.60386 47 54 -0.13631 51 54 0.10588 15 Singlet-A 8.8404 140.25 0.0018 0.000 51 53 -0.20107 51 54 0.46086 51 55 -0.44674 16 Singlet-A 8.8544 140.03 0.0027 0.000 44 52 0.64029 47 53 0.17580 51 55 -0.12976 17 Singlet-A 8.9645 138.31 0.0017 0.000 43 52 -0.14606 46 52 0.17629 46 53 -0.27547 46 55 -0.14592 47 52 -0.10016 47 54 0.20529 48 55 0.30762 49 55 -0.24775 50 55 -0.26815 18 Singlet-A 8.9693 138.23 0.0037 0.000 48 53 0.19322 48 54 0.38329 49 53 0.24348 49 54 0.48651 19 Singlet-A 8.9939 137.85 0.0037 0.000 43 52 0.23285 46 52 0.15861 46 53 -0.31086 46 55 -0.15258 47 54 0.21213 50 55 0.42511 51 55 -0.10770 20 Singlet-A 9.0194 137.46 0.0031 0.000 43 52 -0.12379 46 53 0.14617 47 54 -0.12155 48 55 0.33878 49 55 -0.26785 50 55 0.43727 PT2852.300S Tue Apr 25 03:37:15 2023 -24.65439 -24.64398 -24.63550 -19.18756 -19.15350 -19.14673 -19.14374 -19.13884 -19.13847 -19.13561 -6.86050 -1.20104 -1.16058 -1.15286 -1.09478 -1.04577 -1.04128 -1.03128 -1.02762 -1.02252 -1.01745 -0.60332 -0.58882 -0.58681 -0.56909 -0.56317 -0.55408 -0.55269 -0.54135 -0.52723 -0.50590 -0.49896 -0.46550 -0.44687 -0.43927 -0.43180 -0.41975 -0.41770 -0.40405 -0.40174 -0.39611 -0.38919 -0.38019 -0.37166 -0.36756 -0.35460 -0.34392 -0.33777 -0.33769 -0.33302 -0.33078 -0.01693 0.00537 0.01522 0.02396 0.04385 0.05037 0.06613 0.08824 0.09560 0.09851 0.10669 0.11149 0.11953 0.13227 0.13815 0.14339 0.14749 0.15192 0.16160 0.16768 0.17289 0.17467 0.18296 0.18597 0.19630 0.20487 0.20922 0.21521 0.22061 0.22385 0.23494 0.23957 0.24442 0.24775 0.25301 0.25663 0.26298 0.27002 0.27509 0.28532 0.29126 0.29933 0.30142 0.31475 0.31682 0.32160 0.32399 0.33991 0.34533 0.35540 0.36205 0.37591 0.38034 0.38611 0.38993 0.42331 0.43434 0.45895 0.47506 0.47531 0.48486 0.49001 0.50064 0.50617 0.52083 0.52695 0.53889 0.55328 0.56729 0.56922 0.57613 0.58815 0.59217 0.61277 0.61818 0.63503 0.63688 0.65867 0.67065 0.77477 0.92216 0.92673 0.93408 0.94196 0.96517 0.96730 0.97020 0.97514 0.98284 0.99390 1.00516 1.01903 1.02933 1.04388 1.05317 1.05904 1.06832 1.07724 1.09162 1.09506 1.10118 1.12556 1.18649 1.22268 1.23312 1.25445 1.26199 1.27466 1.28684 1.29836 1.30025 1.31743 1.32983 1.33251 1.34586 1.35537 1.35761 1.36987 1.38499 1.39174 1.39932 1.40373 1.41213 1.42604 1.43218 1.45459 1.45837 1.47765 1.48214 1.49429 1.50131 1.51573 1.54026 1.55496 1.55558 1.58371 1.59403 1.59940 1.64751 1.66209 1.67276 1.69628 1.72992 1.74843 1.76523 1.78070 1.79188 1.88241 1.89391 1.92800 1.98642 2.00860 2.01780 2.02515 2.04065 2.06336 2.09574 2.11945 2.13952 2.18655 2.20880 2.24934 2.26234 2.28018 2.30189 2.30998 2.33171 2.37919 2.39881 2.43205 2.46188 2.47197 2.49595 2.56276 2.60515 2.66980 2.67593 2.68914 2.70327 2.71124 2.72292 2.74561 2.82027 2.85378 3.06984 3.08834 3.09832 3.10956 3.12207 3.12553 3.13199 3.13650 3.15586 3.16765 3.17346 3.19126 3.20907 3.26070 3.27602 3.29726 3.29915 3.32599 3.33205 3.34559 3.49666 3.56406 3.66009 3.67904 3.69213 3.70846 3.73607 3.78246 3.80393 3.80905 3.82157 3.82847 3.83184 3.84849 3.86853 3.88054 3.88265 3.88552 3.89375 3.90229 3.91938 3.92133 3.96144 3.96823 4.08866 4.22563 4.25130 4.36696 4.65553 4.65945 4.93536 4.95281 4.95762 4.98094 4.99486 5.05201 5.09546 5.24922 5.34021 5.37294 5.38207 5.40569 5.42336 5.54752 5.60004 5.60452 5.64822 5.65145 5.65771 5.74578 5.79928 6.32913 6.34179 6.37354 6.40380 6.43245 6.46380 6.57717 6.60371 6.66749 14.54783 49.83935 49.86626 49.87127 49.88498 49.91341 49.92220 49.93829 66.83086 66.84878 66.86239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710373 0.533831 0.479609 0.283898 -0.713848 0.278789 -0.801451 0.479449 0.436458 0.294464 -0.723447 0.455971 -0.584289 0.294716 0.283139 -0.613242 0.382198 0.283345 -0.625066 0.288066 0.303208 0.967096 -0.491164 -0.394196 -0.387161 -0.00000 1.4512 2.1939 1.0242 2.8228 -50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834 12.8568 -13.7487 0.8919 2.3998 3.2053 1.8834 -8.2170 -2.0523 16.5982 22.8831 27.2854 -29.4620 0.4123 -2.6175 16.1016 12.1399 -1360.0709 -1145.3394 -293.8395 39.8427 32.4695 22.0870 34.1962 -9.0820 -5.1201 -490.9580 -324.5345 -256.8284 12.3760 54.8393 36.4949 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF186 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.027981 RMSD=2.877e-09 PG=C01 [X(B1F3H14O7)] 0 0.7558133999 1.931686944 0.8158017859 0 1.6423306632 1.5420812153 1.1372839028 0 0.7440060853 2.0383771145 -0.2145618733 0 3.2973653287 1.2173859175 2.4838739137 0 3.1144975867 -1.7094118156 1.5570829227 0 3.9038663274 -2.1523956131 1.2327577154 0 -1.0837536647 0.2472053692 1.1134614728 0 -0.0051109434 1.2669807004 1.0216527828 0 2.3484320311 -2.1573377201 1.1196291727 0 -1.7978631172 0.3209450897 1.7521336954 0 2.9550043579 0.9321579722 1.6318141598 0 3.0429280326 -0.0588026334 1.597985668 0 1.0570581438 -2.809274306 0.2216149552 0 0.7193980451 -2.1306535141 -0.3846313662 0 0.2591579786 -3.0886397767 0.6876723577 0 0.5325400004 1.9707342578 -1.7007468122 0 -0.3756087483 2.2920188798 -1.9056626873 0 0.4709447582 1.0150885742 -1.8498596837 0 -2.1354001727 2.3848069815 -1.9357913335 0 -2.6923749559 2.5537078744 -2.7007500298 0 -2.4379850772 1.5423325061 -1.5499864839 0 -1.4330384698 -0.6039109934 -0.0256433794 0 -0.27814 -0.611759825 -0.8858313704 0 -1.7237715404 -1.9073802823 0.3723687577 0 -2.5247386613 -0.0606137036 -0.7488943223 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7558,1.9317,.8158;1.6423,1.5421,1.1373;.744,2.0384,-.2146;3.2974,1.2174,2.4839;3.1145,-1.7094,1.5571;3.9039,-2.1524,1.2328;-1.0838,.2472,1.1135;-.0051,1.267,1.0217;2.3484,-2.1573,1.1196;-1.7979,.3209,1.7521;2.955,.9322,1.6318;3.0429,-.0588,1.598;1.0571,-2.8093,.2216;.7194,-2.1307,-.3846;.2592,-3.0886,.6877;.5325,1.9707,-1.7007;-.3756,2.292,-1.9057;.4709,1.0151,-1.8499;-2.1354,2.3848,-1.9358;-2.6924,2.5537,-2.7008;-2.438,1.5423,-1.55;-1.433,-.6039,-.0256;-.2781,-.6118,-.8858;-1.7238,-1.9074,.3724;-2.5247,-.0606,-.7489; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF186 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 795.3235104355 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0243193161 0.000000 1.020322 0.000000 1.035940 1.697287 0.000000 3.122848 2.158210 3.804632 0.000000 4.401192 3.593844 4.775341 3.075472 0.000000 5.173376 4.332761 5.444449 3.645348 0.961522 0.000000 2.511989 3.018080 2.883166 4.691853 4.653006 5.536124 0.000000 1.031123 1.674250 1.638431 3.612049 4.344831 5.197769 1.487226 0.000000 4.398735 3.766244 4.685965 3.761701 0.989373 1.559551 4.190676 4.156287 0.000000 3.161087 3.701911 3.643976 5.224979 5.318993 6.236737 0.960881 2.154657 4.871726 0.000000 2.549779 1.529601 3.085667 0.961547 2.647435 3.251777 4.129094 3.040836 3.189866 4.793517 0.000000 3.131254 2.176407 3.601185 1.574228 1.652666 2.292976 4.166282 3.373485 2.261636 4.858110 0.995428 0.000000 4.787538 4.485007 4.877292 5.133302 2.688165 3.091636 3.836735 4.287671 1.702674 4.504591 4.425966 3.661034 0.000000 4.236151 4.081300 4.172571 5.107211 3.111945 3.571730 3.339139 3.747862 2.217490 4.112506 4.294741 3.690817 0.970606 0.000000 5.046461 4.853751 5.228327 5.567666 3.288025 3.802311 3.621128 4.376392 2.327869 4.121854 4.932120 4.214019 0.965349 1.509766 0.000000 2.526736 3.077304 1.502677 5.071769 5.551886 6.080419 3.674605 2.862830 5.319113 4.480510 4.248875 4.615485 5.178714 4.311433 5.601477 0.000000 2.969230 3.727467 2.043941 5.823539 6.338998 6.922168 3.714545 3.123643 6.030718 4.391744 5.045389 5.430314 5.709732 4.803395 6.006647 0.984860 0.000000 2.833206 3.251599 1.948302 5.177917 5.100836 5.596466 3.433366 2.921586 4.733615 4.313198 4.277789 4.433506 4.388654 3.479126 4.829545 0.969168 1.533075 0.000000 4.016926 4.942189 3.372481 7.100088 7.518259 8.191377 3.869528 3.812367 7.076116 4.239605 6.383590 6.728588 6.467200 5.562855 6.524959 2.710094 1.762493 2.945598 0.000000 4.964177 5.877377 4.272635 8.033870 8.367981 9.007236 4.738758 4.767949 7.886633 5.060984 7.300235 7.628764 7.166592 6.240821 7.213116 3.426360 2.463341 3.619110 0.961202 0.000000 3.993607 4.885734 3.486329 7.019392 7.145473 7.849443 3.256571 3.550778 6.612427 3.578483 6.291304 6.520259 5.855799 4.981761 5.807547 3.005042 2.223046 2.971495 0.974765 1.553014 0.000000 3.453746 3.926268 3.428834 5.656105 4.940368 5.697713 1.464226 2.576052 4.245504 2.036896 4.935746 4.792451 3.335468 2.663231 3.089697 3.646679 3.610961 3.094201 3.615856 4.325816 2.817783 0.000000 3.230129 3.524235 2.918666 5.242607 4.322344 4.934689 2.320346 2.691228 3.648227 3.184079 4.378977 4.183850 2.799690 1.885026 2.983209 2.826759 3.079202 2.033990 3.678484 4.375231 3.121882 1.440061 0.000000 4.591668 4.880013 4.690780 6.279684 4.985137 5.698299 2.366660 3.667688 4.147737 2.621960 5.616059 5.257452 2.927312 2.567485 2.329549 4.942522 4.964063 4.277371 4.890799 5.503050 4.013237 1.393546 2.313342 0.000000 4.144823 4.846727 3.921220 6.780927 6.311660 7.044818 2.374776 3.353486 5.624538 2.632314 6.056480 6.042083 4.618040 3.865511 4.356919 3.792011 3.389949 3.367993 2.745977 3.266882 1.794077 1.417770 2.317265 2.304197 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1543,2.0105,.8557;1.1606,2.0731,.6992;-.3716,2.1297,-.0288;3.2192,2.5232,1.1657;3.8337,-.1184,-.2844;4.4881,-.1294,-.9888;-.4813,-.3481,1.4414;-.0836,1.0608,1.1791;3.2085,-.8602,-.4784;-.7823,-.637,2.307;2.6725,2.136,.4759;3.1277,1.3037,.1744;2.0389,-2.0149,-.9231;1.2187,-1.5565,-1.1663;1.7353,-2.6497,-.2622;-1.1942,2.0147,-1.2811;-2.1364,1.8783,-1.0288;-.9245,1.1468,-1.6175;-3.579,1.1354,-.3409;-4.4392,1.0458,-.7604;-3.2999,.2384,-.0806;-.9362,-1.2295,.3642;-.4152,-.6691,-.8557;-.4554,-2.5281,.5205;-2.3515,-1.2408,.2816; 0.8034996 0.5092452 0.3707681 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.84D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033627956498 -860.071550082790 -0.037922126292 -860.071731563899 -0.000181481108 -860.071994988608 -0.000263424710 -860.072009403686 -0.000014415078 -860.072010612842 -0.000001209155 -860.072010671934 -0.000000059092 -860.072010684252 -0.000000012318 -860.072010684344 -0.000000000092 -860.072010684324 0.000000000020 -860.072010684 10 8.572785465176e+02 -3.631418548645e+03 1.118768800324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1322.800S Tue Apr 25 03:40:00 2023 -24.65042 -24.64097 -24.63245 -19.18612 -19.15287 -19.14618 -19.14215 -19.13790 -19.13504 -19.13425 -6.84868 -1.19571 -1.15600 -1.14839 -1.09246 -1.04396 -1.03894 -1.02900 -1.02488 -1.01847 -1.01506 -0.60081 -0.58633 -0.58174 -0.56724 -0.56015 -0.55161 -0.55046 -0.53862 -0.52310 -0.50148 -0.49470 -0.46408 -0.44523 -0.43788 -0.43015 -0.41752 -0.41603 -0.40274 -0.40033 -0.39429 -0.38744 -0.37878 -0.36951 -0.36515 -0.35472 -0.34384 -0.33742 -0.33686 -0.33107 -0.33011 -0.01661 0.00500 0.01501 0.02345 0.04312 0.04933 0.06505 0.08610 0.09447 0.09737 0.10581 0.11080 0.11901 0.12964 0.13530 0.14196 0.14563 0.14952 0.15831 0.16502 0.16916 0.17090 0.18058 0.18258 0.19179 0.19732 0.20495 0.21196 0.21728 0.22125 0.22931 0.23390 0.24096 0.24408 0.24662 0.25298 0.25689 0.26135 0.26797 0.27634 0.28787 0.29311 0.29717 0.30361 0.30660 0.31020 0.31904 0.32680 0.33114 0.34765 0.35285 0.36086 0.37402 0.37880 0.38325 0.40625 0.40697 0.42747 0.43520 0.44050 0.44958 0.46311 0.46869 0.47673 0.48450 0.48554 0.48935 0.49670 0.51567 0.52158 0.53149 0.53614 0.54866 0.55702 0.56239 0.56679 0.57210 0.59184 0.60028 0.60485 0.61080 0.61589 0.63796 0.64808 0.65622 0.66665 0.67346 0.69707 0.70579 0.71542 0.72627 0.74096 0.75100 0.75402 0.76888 0.78781 0.79961 0.80375 0.82120 0.83563 0.83888 0.84735 0.86342 0.86608 0.87899 0.88262 0.88471 0.90093 0.91358 0.92329 0.93135 0.93763 0.94941 0.95364 0.96424 0.97192 0.98738 0.99967 1.01080 1.01359 1.02534 1.02612 1.03305 1.03745 1.04882 1.05284 1.05882 1.08053 1.08242 1.09492 1.10253 1.10331 1.11092 1.12139 1.12643 1.13474 1.13905 1.14837 1.15667 1.16178 1.17195 1.19014 1.19705 1.19950 1.21570 1.22873 1.23747 1.24013 1.24531 1.26956 1.27824 1.29320 1.29760 1.30829 1.32286 1.33165 1.34089 1.34161 1.34594 1.35280 1.36004 1.37516 1.38680 1.39459 1.39631 1.41340 1.42585 1.44200 1.44705 1.45266 1.45789 1.47113 1.49180 1.50555 1.51378 1.51744 1.52424 1.53385 1.54595 1.55535 1.57292 1.58857 1.60631 1.61543 1.62781 1.63843 1.64986 1.66393 1.67753 1.69630 1.71366 1.71506 1.73337 1.74511 1.75443 1.76742 1.78729 1.80542 1.82270 1.85001 1.85801 1.88220 1.89062 1.90999 1.95108 1.96321 1.98596 2.01356 2.03464 2.07258 2.11982 2.14245 2.18658 2.20071 2.21108 2.22309 2.24414 2.27552 2.30159 2.32928 2.34967 2.39711 2.49492 2.56957 2.62411 2.65436 2.68983 2.70147 2.71058 2.72800 2.74388 2.75963 2.77312 2.78116 2.79891 2.81776 2.85202 2.86756 2.90088 2.91320 2.94531 2.97064 2.97924 3.03603 3.09980 3.12419 3.14743 3.16485 3.17451 3.18523 3.20267 3.23963 3.24886 3.26558 3.27218 3.29962 3.30762 3.32944 3.33708 3.35062 3.36795 3.37110 3.37849 3.38873 3.38929 3.40759 3.43105 3.43452 3.44728 3.47055 3.47773 3.51014 3.52216 3.53647 3.54353 3.55407 3.56661 3.58614 3.66617 3.70082 3.75481 3.77103 3.81012 3.83817 3.86171 3.91444 3.91650 3.96869 3.98440 3.99245 4.02272 4.04665 4.06623 4.07925 4.08642 4.12207 4.15116 4.17241 4.19999 4.21262 4.21978 4.24218 4.28124 4.28219 4.31369 4.32172 4.33490 4.35371 4.38092 4.60356 4.61967 4.62397 4.62820 4.63648 4.66367 4.67207 4.68675 4.69517 4.70481 4.72616 4.75092 4.75304 4.75948 4.76863 4.78104 4.81018 4.82465 4.85021 4.86628 4.87746 4.90607 4.91748 4.92488 4.95179 4.96159 4.97850 5.01393 5.05614 5.05983 5.06751 5.07167 5.08687 5.10216 5.10830 5.11180 5.13305 5.14981 5.15905 5.16309 5.16933 5.17960 5.19299 5.20930 5.22996 5.23347 5.23921 5.26741 5.27037 5.27609 5.29292 5.29522 5.30862 5.37075 5.38630 5.40036 5.41009 5.41804 5.43122 5.44692 5.45508 5.45798 5.46926 5.47884 5.49041 5.49973 5.52451 5.52714 5.56107 5.56692 5.57912 5.58578 5.59834 5.61047 5.62835 5.63852 5.65737 5.67846 5.69143 5.71774 5.74755 5.76439 5.78170 5.79253 5.83565 5.84019 5.89100 5.91091 5.93706 6.07240 6.43189 6.48517 6.50992 6.54554 6.55496 6.61379 6.65366 6.66101 6.66262 6.66956 6.69919 6.70398 6.71535 6.73817 6.74630 6.79785 6.81363 6.85833 6.88449 6.92817 6.92935 6.95724 6.95972 6.97235 6.98095 6.99312 7.01459 7.03081 7.03621 7.05281 7.07558 7.08744 7.09577 7.15200 7.16576 7.24431 7.35922 7.37846 7.39249 7.44292 7.46355 7.65757 8.04715 8.08083 14.34449 14.35942 14.36320 14.37281 14.37826 14.38426 14.38938 14.39694 14.40536 14.40650 14.42241 14.42742 14.43066 14.44381 14.44842 14.45059 14.45721 14.46002 14.48159 14.49421 14.54734 14.63770 14.64170 14.65165 14.65354 14.66593 14.69234 14.82391 14.85547 14.99362 15.02268 15.05357 15.05815 15.06582 15.10169 16.02789 19.34270 19.36460 19.37351 19.38299 19.39802 19.40942 19.41783 19.42470 19.45228 19.49337 19.51821 19.58784 19.60193 19.63156 19.64655 49.97899 49.99690 50.00610 50.01639 50.02239 50.05154 50.16894 66.99304 67.06699 67.08400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.879075 0.611956 0.575838 0.237374 -0.726501 0.237159 -0.917654 0.580622 0.489689 0.233376 -0.736279 0.496172 -0.629018 0.322771 0.279672 -0.669882 0.395156 0.283323 -0.635726 0.242422 0.368887 1.191771 -0.450927 -0.455298 -0.445827 -0.00000 1.4971 2.3609 0.9864 2.9645 -50.1935 -75.3287 -61.8399 2.0912 3.0447 1.8051 12.2606 -12.8747 0.6142 2.0912 3.0447 1.8051 -6.5519 0.0353 16.0485 21.8437 27.1835 -28.2106 0.6061 -2.3211 15.2573 11.9952 -1366.8841 -1132.0160 -293.4315 35.5007 32.1007 20.5694 32.6175 -9.3867 -5.0813 -485.3666 -324.4661 -253.8386 12.5375 53.1340 35.1438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF186 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0720107 RMSD=1.710e-09 Dipole=0.7487351,0.6740876,0.587616 Quadrupole=2.910156,-6.9193795,4.0092235,-5.662178,5.3370506,-0.2226136 PG=C01 [X(B1F3H14O7)] 0 0.7558133999 1.931686944 0.8158017859 0 1.6423306632 1.5420812153 1.1372839028 0 0.7440060853 2.0383771145 -0.2145618733 0 3.2973653287 1.2173859175 2.4838739137 0 3.1144975867 -1.7094118156 1.5570829227 0 3.9038663274 -2.1523956131 1.2327577154 0 -1.0837536647 0.2472053692 1.1134614728 0 -0.0051109434 1.2669807004 1.0216527828 0 2.3484320311 -2.1573377201 1.1196291727 0 -1.7978631172 0.3209450897 1.7521336954 0 2.9550043579 0.9321579722 1.6318141598 0 3.0429280326 -0.0588026334 1.597985668 0 1.0570581438 -2.809274306 0.2216149552 0 0.7193980451 -2.1306535141 -0.3846313662 0 0.2591579786 -3.0886397767 0.6876723577 0 0.5325400004 1.9707342578 -1.7007468122 0 -0.3756087483 2.2920188798 -1.9056626873 0 0.4709447582 1.0150885742 -1.8498596837 0 -2.1354001727 2.3848069815 -1.9357913335 0 -2.6923749559 2.5537078744 -2.7007500298 0 -2.4379850772 1.5423325061 -1.5499864839 0 -1.4330384698 -0.6039109934 -0.0256433794 0 -0.27814 -0.611759825 -0.8858313704 0 -1.7237715404 -1.9073802823 0.3723687577 0 -2.5247386613 -0.0606137036 -0.7488943223