Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF107 gas EM64L-G16RevC.01 24-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:1.0797,1.4239,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071795/Gau-37504.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071795/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF107/ #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/ CONF107 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 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0851 1.0172 1.0153 1.3622 1.5398 0.9839 1.7628 0.9667 0.9603 1.7051 1.5252 0.9587 1.4602 0.9857 1.7456 0.9686 0.959 0.9876 0.9588 0.9656 0.9594 1.4098 1.4041 1.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 11 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 4 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 19 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 111.5555 105.3187 105.1717 161.6037 103.8798 110.4181 106.1076 123.6898 121.1958 113.2053 109.4611 107.5785 103.7606 110.2359 112.336 104.8486 112.3237 115.3012 106.3313 96.9275 111.0162 105.3811 107.5523 110.7453 110.8592 108.7154 108.7963 110.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 5 1 1 1 11 5 2 3 8 12 17 2 3 8 12 17 11 16 7 13 16 11 16 7 13 16 22 19 5 5 7 22 19 5 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9212 175.4779 170.6125 180.355 183.7905 172.6794 169.6959 175.8456 180.5991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 6 6 9 9 8 8 8 10 10 10 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 13 13 13 13 20 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 18 3 18 23 24 25 23 24 25 14 15 14 15 21 139.3516 -57.2471 -105.3457 58.0556 -22.5937 -133.675 90.0569 -21.0244 100.9648 -138.748 -11.2517 109.0354 -71.3188 43.2832 28.3322 -81.1131 7.0283 -119.814 -105.0702 128.0875 -0.9922 117.6721 -119.8192 163.8336 -77.5021 45.0066 51.9664 -63.6259 -61.2261 -176.8184 -114.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 816.3400790418 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= 1.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00119 0.00186 0.00241 0.00461 0.00517 0.00566 0.00863 0.01195 0.01991 0.02015 0.02252 0.02800 0.03035 0.03096 0.03231 0.03574 0.04251 0.04600 0.04755 0.05565 0.05687 0.06328 0.06604 0.06784 0.07303 0.07483 0.07880 0.08590 0.09057 0.10334 0.11441 0.11799 0.12081 0.12249 0.12435 0.14178 0.15102 0.15791 0.15832 0.16486 0.16993 0.17759 0.20503 0.24769 0.27043 0.27852 0.29985 0.34547 0.39533 0.41076 0.43801 0.45236 0.46088 0.46802 0.50466 0.50660 0.52735 0.53237 0.54205 0.54872 0.55421 0.55655 0.55762 0.55795 0.58423 1.28567 1.94958 4.68294 -2.80850530e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.01614 1.91353 1.92243 2.67969 2.97407 1.85763 3.37638 1.84149 1.81863 3.25723 2.89268 1.81418 2.75503 1.85721 3.36185 1.84098 1.81594 1.86962 1.81714 1.83573 1.81749 2.68833 2.67222 2.67019 1.94327 1.84957 1.82830 2.79814 1.83161 1.94028 1.99393 2.22711 2.07021 1.98357 1.89986 1.88818 1.81017 1.99970 2.23585 1.86016 1.98704 2.09207 1.86170 1.69376 2.10441 1.85404 1.86203 1.94189 1.93977 1.90182 1.89770 1.91896 3.05896 3.15374 3.02223 2.91794 3.12510 3.19954 2.98985 2.98618 3.02493 3.19051 2.29105 -0.94339 -1.98310 1.06564 -0.36742 -2.30682 1.59385 -0.34555 1.73379 -2.35585 -0.22503 1.96852 -0.98092 1.02640 0.12689 -1.85551 -0.06326 -2.38862 -2.14202 1.81579 -0.07035 2.00192 -2.13649 3.00398 -1.20693 0.93785 0.70698 -1.72477 -1.24280 2.60863 -2.17701 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00002 -0.00000 -0.00006 0.00011 0.00002 -0.00007 -0.00000 0.00001 -0.00008 0.00002 0.00000 0.00003 0.00001 -0.00013 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00002 -0.00003 0.00005 -0.00004 0.00006 -0.00003 -0.00011 0.00010 0.00002 -0.00016 0.00006 0.00003 -0.00004 -0.00004 -0.00006 0.00019 -0.00006 0.00004 0.00005 -0.00005 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00001 0.00008 0.00006 -0.00002 -0.00004 -0.00006 -0.00007 -0.00012 -0.00004 0.00000 -0.00020 -0.00010 0.00003 -0.00005 0.00008 0.00009 0.00009 0.00009 0.00008 -0.00013 0.00005 -0.00009 0.00008 -0.00029 -0.00028 0.00021 0.00020 0.00055 0.00037 0.00063 0.00045 -0.00005 -0.00008 -0.00007 0.00005 0.00002 0.00003 -0.00019 0.00006 -0.00003 0.00023 0.00003 0.00002 -0.00002 0.00000 -0.00011 0.00016 -0.00001 -0.00007 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 0.00006 -0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00017 0.00007 -0.00002 -0.00005 0.00004 0.00007 -0.00001 0.00001 -0.00015 -0.00001 -0.00011 -0.00008 -0.00000 -0.00003 -0.00011 0.00002 0.00006 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00010 0.00002 -0.00002 0.00007 0.00006 0.00008 -0.00005 -0.00009 0.00010 -0.00009 0.00000 -0.00017 -0.00008 0.00008 0.00003 0.00004 -0.00001 0.00004 -0.00011 0.00010 -0.00005 -0.00037 -0.00028 0.00034 0.00038 -0.00042 -0.00019 -0.00035 -0.00012 0.00006 0.00012 0.00007 0.00012 0.00018 0.00013 -0.00011 0.00011 -0.00015 0.00006 0.00013 0.00006 -0.00005 -0.00000 -0.00017 0.00027 0.00001 -0.00014 0.00001 0.00001 -0.00012 0.00004 0.00000 0.00007 0.00001 -0.00012 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00005 -0.00004 0.00005 -0.00001 0.00004 -0.00020 -0.00005 0.00008 -0.00003 -0.00012 0.00013 0.00002 -0.00002 -0.00019 -0.00008 0.00009 -0.00014 0.00004 0.00002 -0.00015 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00010 -0.00005 0.00000 -0.00006 0.00001 -0.00001 -0.00005 -0.00008 -0.00009 -0.00010 -0.00018 0.00004 -0.00022 0.00000 0.00017 0.00012 0.00013 0.00008 -0.00009 -0.00007 0.00001 0.00003 -0.00066 -0.00055 0.00055 0.00059 0.00013 0.00018 0.00028 0.00033 0.00002 0.00004 0.00000 0.00017 0.00020 0.00016 -0.00030 0.00017 -0.00018 0.00029 0.00016 2.01620 1.91348 1.92243 2.67953 2.97434 1.85763 3.37624 1.84150 1.81864 3.25711 2.89271 1.81419 2.75510 1.85721 3.36173 1.84100 1.81595 1.86964 1.81713 1.83574 1.81750 2.68830 2.67222 2.67020 1.94328 1.84952 1.82826 2.79819 1.83160 1.94031 1.99373 2.22706 2.07029 1.98355 1.89974 1.88831 1.81019 1.99967 2.23566 1.86009 1.98713 2.09193 1.86174 1.69378 2.10426 1.85404 1.86206 1.94188 1.93975 1.90183 1.89771 1.91895 3.05907 3.15369 3.02224 2.91789 3.12511 3.19952 2.98980 2.98610 3.02485 3.19041 2.29087 -0.94335 -1.98332 1.06565 -0.36724 -2.30670 1.59399 -0.34547 1.73370 -2.35591 -0.22502 1.96855 -0.98158 1.02585 0.12744 -1.85492 -0.06313 -2.38844 -2.14174 1.81613 -0.07033 2.00197 -2.13648 3.00416 -1.20673 0.93800 0.70668 -1.72460 -1.24298 2.60892 -2.17685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.000618 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.320542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0669 1.0126 1.0173 1.418 1.5738 0.983 1.7867 0.9745 0.9624 1.7237 1.5307 0.96 1.4579 0.9828 1.779 0.9742 0.961 0.9894 0.9616 0.9714 0.9618 1.4226 1.4141 1.413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 11 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 4 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 19 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 111.3412 105.9724 104.7537 160.3214 104.9435 111.1697 114.2435 127.6038 118.6143 113.6503 108.8542 108.1846 103.7152 114.5741 128.1047 106.5795 113.8492 119.867 106.6675 97.0455 120.5738 106.2284 106.6865 111.2619 111.1406 108.9661 108.7303 109.9485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 1 11 5 1 1 1 11 2 3 8 12 17 2 3 8 12 11 16 7 13 16 11 16 7 13 22 19 5 5 7 22 19 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6958 173.1612 167.1858 179.0549 183.3199 171.3058 171.0953 173.316 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 19 19 11 11 6 6 9 9 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 18 3 18 23 24 25 23 24 25 14 15 14 15 131.2675 -54.0521 -113.6235 61.0569 -21.0514 -132.1709 91.321 -19.7984 99.3386 -134.98 -12.8933 112.7881 -56.2024 58.8086 7.2703 -106.3128 -3.6244 -136.8581 -122.7289 104.0373 -4.0306 114.7018 -122.4116 172.1156 -69.152 53.7346 40.5071 -98.8222 -71.2071 149.4636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257218913 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:1.0797,1.4238,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; 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0.7491919 0.6064783 0.4610612 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. 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= 1.53D-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 -2.08168022e-01 -3.65295829e-01 -6.18372143e-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 0.001355446 0.001343234 -0.000054851 -0.000796824 0.002380358 -0.000150040 -0.000558229 -0.001277364 0.002438719 0.000729102 -0.000365106 -0.000163973 0.002177594 0.002458782 0.001152675 -0.004491227 -0.003388015 0.002182641 0.001269741 0.002453396 0.002775950 -0.000211494 -0.000745264 -0.000674607 0.000473665 -0.002021497 -0.003069098 -0.001830227 0.000045294 -0.000066914 0.001854667 -0.001348977 0.001059435 0.000062708 -0.000936019 0.000224851 0.004016025 -0.000115673 0.000242745 -0.004256110 0.001079405 -0.004005290 -0.002249340 -0.000456013 0.003187213 0.001125296 -0.001129680 0.000713980 -0.001431230 0.000204918 -0.001657130 0.001318167 0.003479919 -0.000710959 0.003077652 0.001646810 0.001663053 -0.005328866 0.002283672 -0.001727878 0.000126894 -0.003839974 -0.000975029 -0.003155023 0.000597586 0.001260908 0.011006606 -0.000860524 -0.002220048 -0.000678034 -0.006692596 0.003775623 -0.003606959 0.005203328 -0.005201975 0.011006606 0.002657538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028414787680 -860.028415959601 -0.000001171921 -860.028415964527 -0.000000004926 -860.028415971511 -0.000000006984 -860.028415971901 -0.000000000390 -860.028415971914 -0.000000000013 -860.028415972 6 8.574154773652e+02 -3.676757260172e+03 1.141362340841e+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) PT16696.900S Mon Apr 24 22:43:34 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 -0.678500 0.528597 0.471584 0.405007 -0.545672 0.299281 -0.852500 0.439720 0.251175 0.310069 -0.730018 0.393795 -0.573603 0.293768 0.260365 -0.695745 0.425561 0.283141 -0.574618 0.303799 0.266527 0.982275 -0.497804 -0.376087 -0.390114 -0.00000 -24.64767 -24.64321 -24.64289 -19.17877 -19.14807 -19.14393 -19.14182 -19.14016 -19.13554 -19.13428 -6.85911 -1.20083 -1.15816 -1.15607 -1.08637 -1.04156 -1.03706 -1.03001 -1.02723 -1.02051 -1.01660 -0.59178 -0.58856 -0.58194 -0.56142 -0.55961 -0.55539 -0.55373 -0.54194 -0.52761 -0.50323 -0.49789 -0.46041 -0.44248 -0.43908 -0.42389 -0.42026 -0.40741 -0.40607 -0.39980 -0.39524 -0.38646 -0.38381 -0.37178 -0.36670 -0.34819 -0.34004 -0.33815 -0.33617 -0.33001 -0.32900 -0.01680 0.00442 0.01101 0.02867 0.03813 0.05605 0.07844 0.08509 0.09588 0.10480 0.11000 0.11878 0.12602 0.13897 0.14284 0.14631 0.15214 0.15593 0.15919 0.16886 0.17104 0.18041 0.18225 0.19432 0.20217 0.20553 0.20727 0.21722 0.22714 0.23193 0.23945 0.24206 0.24620 0.25503 0.25890 0.26260 0.26786 0.27806 0.28995 0.29255 0.29790 0.30669 0.31566 0.32158 0.32409 0.33106 0.34171 0.34511 0.34785 0.34986 0.37324 0.37628 0.39825 0.40567 0.41619 0.42007 0.43986 0.47127 0.47356 0.48431 0.48974 0.49185 0.50814 0.51626 0.52867 0.53876 0.55026 0.55748 0.56496 0.58300 0.58761 0.59369 0.60122 0.61534 0.63485 0.64311 0.65564 0.67059 0.67344 0.76389 0.90320 0.92909 0.94611 0.96102 0.96565 0.97547 0.98605 1.00218 1.01032 1.01937 1.02733 1.03630 1.04075 1.04928 1.05459 1.06469 1.07689 1.08465 1.09869 1.10117 1.11719 1.12605 1.17908 1.22317 1.23642 1.25416 1.26013 1.26899 1.28775 1.29600 1.31107 1.33570 1.34350 1.35260 1.35534 1.35995 1.36618 1.37522 1.38293 1.40482 1.40915 1.41150 1.42212 1.42619 1.43804 1.44894 1.45604 1.48149 1.49033 1.49806 1.51180 1.53931 1.55933 1.57377 1.59995 1.63589 1.63898 1.66012 1.66830 1.67174 1.67481 1.70845 1.71865 1.73506 1.76189 1.77437 1.80149 1.85401 1.88472 1.91219 2.00038 2.00762 2.02538 2.03121 2.03828 2.08468 2.10875 2.17441 2.19142 2.22018 2.24030 2.27073 2.27933 2.29787 2.32097 2.32671 2.35975 2.39460 2.43015 2.44839 2.46379 2.49513 2.50919 2.55980 2.62536 2.65611 2.65716 2.69521 2.70615 2.72430 2.74703 2.79433 2.81134 2.91540 3.03266 3.07958 3.09453 3.10200 3.11437 3.11788 3.13027 3.14161 3.15508 3.16947 3.17466 3.21578 3.23438 3.27717 3.29234 3.30131 3.30634 3.31608 3.32529 3.33727 3.51088 3.56279 3.67728 3.68118 3.70997 3.71547 3.72107 3.78438 3.80380 3.80901 3.81549 3.84009 3.84968 3.85717 3.87285 3.88353 3.89274 3.90583 3.91147 3.91220 3.92688 3.94110 3.96473 3.96665 4.09233 4.22538 4.25283 4.37437 4.65445 4.70950 4.94915 4.96280 4.97353 4.99480 4.99878 5.07382 5.13619 5.27082 5.35270 5.36975 5.38594 5.40589 5.43263 5.55594 5.63342 5.63900 5.65146 5.65963 5.66724 5.73830 5.81129 6.32868 6.35083 6.41326 6.43148 6.45409 6.48659 6.54130 6.66576 6.70356 14.55844 49.85666 49.86221 49.87474 49.89270 49.91467 49.94164 49.95037 66.82602 66.85257 66.87175 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 -0.653771 0.516973 0.458343 0.381087 -0.594675 0.309509 -0.864314 0.471214 0.262406 0.299715 -0.689643 0.375998 -0.632798 0.301334 0.294256 -0.691868 0.426422 0.285986 -0.568771 0.278395 0.265089 0.987254 -0.494932 -0.353305 -0.369904 -0.00000 -8.55984982e-02 -1.51008487e-01 -2.79289800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2176 -0.3838 -0.7099 0.8358 -57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327 5.1039 -11.1698 6.0658 11.1688 -0.2628 -3.3327 15.4559 -4.3043 22.7183 -15.6961 1.8687 7.3633 -1.3841 14.9094 -22.3290 -17.4013 -1321.8816 -1058.0340 -424.9697 155.8232 -80.2827 88.7626 10.5135 32.5915 -30.9635 -356.0098 -232.1978 -253.3246 -16.0912 28.2135 -2.5978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.028416 7.402E-9 9.295E-6 -8.8111499,5.5504985,3.2606514,0.0779391,-7.9395658,-2.0974125 C01 [X(B1F3H14O7)] 0.0488154 0.2808917 0.1638609 0.000011964 0.000011367 -0.000000138 0.000005856 -0.000011881 -0.000008709 -0.000007962 -0.000010346 0.000025693 0.000006976 0.000016849 0.000002633 0.000005924 0.000003846 -0.000009747 -0.000004112 -0.000004614 0.000008330 -0.000000853 0.000015268 0.000010684 -0.000010354 -0.000000547 -0.000005995 0.000006132 0.000002125 -0.000000408 -0.000002416 -0.000006780 -0.000002330 -0.000019613 -0.000001737 -0.000002655 0.000003214 -0.000001192 0.000002847 0.000011578 0.000003446 0.000000756 -0.000005752 0.000001444 -0.000000310 -0.000004575 -0.000001406 -0.000000898 0.000006779 0.000008037 -0.000019554 -0.000004724 -0.000003960 -0.000004613 -0.000001313 -0.000003594 0.000004494 -0.000005771 -0.000008005 0.000000418 0.000004600 0.000002632 0.000001646 0.000004189 0.000001297 0.000007283 0.000031659 -0.000023416 0.000012657 -0.000017458 0.000001036 -0.000000886 -0.000001530 0.000007411 -0.000004552 -0.000012439 0.000002721 -0.000016645 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:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2593;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF107 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:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2592;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; Optimization 7H2O-BF3/ CONF107 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/CONF107/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0669 1.0126 1.0173 1.418 1.5738 0.983 1.7867 0.9745 0.9624 1.7237 1.5307 0.96 1.4579 0.9828 1.779 0.9742 0.961 0.9894 0.9616 0.9714 0.9618 1.4226 1.4141 1.413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 11 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 4 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 19 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 111.3412 105.9724 104.7537 160.3214 104.9435 111.1697 114.2435 127.6038 118.6143 113.6503 108.8542 108.1846 103.7152 114.5741 128.1047 106.5795 113.8492 119.867 106.6675 97.0455 120.5738 106.2284 106.6865 111.2619 111.1406 108.9661 108.7303 109.9485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 5 1 1 1 11 5 2 3 8 12 17 2 3 8 12 17 11 16 7 13 16 11 16 7 13 16 22 19 5 5 7 22 19 5 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6958 173.1612 167.1858 179.0549 183.3199 171.3058 171.0953 173.316 182.8026 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 6 6 9 9 8 8 8 10 10 10 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 16 16 16 16 22 22 22 22 22 22 13 13 13 13 20 10 22 10 22 4 12 4 12 17 18 17 18 2 12 20 21 3 18 3 18 23 24 25 23 24 25 14 15 14 15 21 131.2675 -54.0521 -113.6235 61.0569 -21.0514 -132.1709 91.321 -19.7984 99.3386 -134.98 -12.8933 112.7881 -56.2024 58.8086 7.2703 -106.3128 -3.6244 -136.8581 -122.7289 104.0373 -4.0306 114.7018 -122.4116 172.1156 -69.152 53.7346 40.5071 -98.8222 -71.2071 149.4636 -124.7334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00040 0.00069 0.00089 0.00226 0.00253 0.00361 0.00415 0.00509 0.00659 0.00798 0.00991 0.01141 0.01322 0.01458 0.01647 0.01821 0.01920 0.02137 0.02447 0.02568 0.02649 0.02683 0.02766 0.03142 0.03168 0.03483 0.03664 0.03997 0.04305 0.05340 0.05665 0.05986 0.06129 0.06501 0.07094 0.07958 0.08409 0.09227 0.10063 0.10710 0.11105 0.12358 0.13599 0.17610 0.18976 0.20584 0.22551 0.27806 0.29927 0.30582 0.36024 0.37621 0.38629 0.40438 0.45197 0.46151 0.47359 0.48143 0.48339 0.49721 0.53930 0.54161 0.54190 0.54428 0.54642 0.73534 1.77482 2.80619 Angle between quadratic step and forces= 82.49 degrees. 1 2 3 0.00139748 0.00000236 0.00000000 0.00000155 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.01614 1.91353 1.92243 2.67969 2.97407 1.85763 3.37638 1.84149 1.81863 3.25723 2.89268 1.81418 2.75503 1.85721 3.36185 1.84098 1.81594 1.86962 1.81714 1.83573 1.81749 2.68833 2.67222 2.67019 1.94327 1.84957 1.82830 2.79814 1.83161 1.94028 1.99393 2.22711 2.07021 1.98357 1.89986 1.88818 1.81017 1.99970 2.23585 1.86016 1.98704 2.09207 1.86170 1.69376 2.10441 1.85404 1.86203 1.94189 1.93977 1.90182 1.89770 1.91896 3.05896 3.15374 3.02223 2.91794 3.12510 3.19954 2.98985 2.98618 3.02493 3.19051 2.29105 -0.94339 -1.98310 1.06564 -0.36742 -2.30682 1.59385 -0.34555 1.73379 -2.35585 -0.22503 1.96852 -0.98092 1.02640 0.12689 -1.85551 -0.06326 -2.38862 -2.14202 1.81579 -0.07035 2.00192 -2.13649 3.00398 -1.20693 0.93785 0.70698 -1.72477 -1.24280 2.60863 -2.17701 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00015 0.00004 -0.00062 0.00081 0.00002 -0.00006 0.00002 -0.00000 -0.00009 -0.00010 0.00000 0.00004 -0.00001 -0.00019 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00012 0.00003 0.00007 -0.00011 -0.00006 -0.00003 -0.00017 0.00004 -0.00001 -0.00020 0.00013 0.00011 -0.00007 -0.00001 0.00030 -0.00010 0.00020 0.00073 0.00003 -0.00015 -0.00035 -0.00004 -0.00012 -0.00133 -0.00005 0.00005 -0.00004 0.00001 0.00009 -0.00003 -0.00008 0.00021 -0.00021 0.00001 -0.00020 0.00003 0.00000 -0.00003 -0.00009 -0.00057 -0.00006 -0.00273 0.00040 -0.00290 0.00024 0.00019 0.00012 0.00014 0.00007 0.00012 -0.00037 0.00030 -0.00020 -0.00448 -0.00419 0.00503 0.00570 -0.00044 0.00017 -0.00033 0.00028 -0.00012 0.00000 -0.00012 0.00244 0.00256 0.00244 -0.00137 -0.00338 -0.00131 -0.00332 0.00153 0.00022 -0.00015 0.00004 -0.00062 0.00081 0.00002 -0.00006 0.00002 -0.00000 -0.00009 -0.00010 0.00000 0.00004 -0.00001 -0.00019 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00012 0.00003 0.00007 -0.00011 -0.00006 -0.00003 -0.00017 0.00004 -0.00001 -0.00020 0.00013 0.00011 -0.00007 -0.00001 0.00030 -0.00010 0.00019 0.00073 0.00003 -0.00015 -0.00035 -0.00004 -0.00012 -0.00133 -0.00005 0.00005 -0.00004 0.00001 0.00009 -0.00003 -0.00008 0.00021 -0.00021 0.00001 -0.00020 0.00003 0.00000 -0.00003 -0.00009 -0.00057 -0.00006 -0.00273 0.00040 -0.00290 0.00024 0.00019 0.00012 0.00014 0.00007 0.00012 -0.00037 0.00030 -0.00020 -0.00448 -0.00419 0.00503 0.00570 -0.00044 0.00017 -0.00033 0.00028 -0.00012 0.00000 -0.00012 0.00244 0.00256 0.00244 -0.00137 -0.00338 -0.00131 -0.00332 0.00153 2.01636 1.91338 1.92247 2.67908 2.97488 1.85764 3.37632 1.84151 1.81863 3.25714 2.89258 1.81418 2.75507 1.85720 3.36166 1.84100 1.81594 1.86964 1.81713 1.83572 1.81750 2.68821 2.67225 2.67026 1.94316 1.84951 1.82827 2.79797 1.83165 1.94027 1.99373 2.22724 2.07032 1.98351 1.89986 1.88848 1.81007 1.99989 2.23658 1.86019 1.98689 2.09172 1.86166 1.69365 2.10308 1.85398 1.86209 1.94185 1.93978 1.90191 1.89767 1.91888 3.05917 3.15353 3.02224 2.91775 3.12513 3.19954 2.98982 2.98609 3.02436 3.19044 2.28832 -0.94299 -1.98600 1.06588 -0.36722 -2.30670 1.59400 -0.34548 1.73391 -2.35622 -0.22473 1.96833 -0.98540 1.02222 0.13192 -1.84981 -0.06370 -2.38846 -2.14236 1.81607 -0.07047 2.00193 -2.13661 3.00643 -1.20437 0.94029 0.70561 -1.72816 -1.24411 2.60531 -2.17548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.006503 0.001398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.239558e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 817.9765941445 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) -0.0255681513 0.000000 1.066896 0.000000 1.012594 1.717534 0.000000 2.956998 1.969281 3.223460 0.000000 4.338894 4.894915 3.636927 5.582492 0.000000 4.230502 4.744100 3.726252 5.425811 0.974473 0.000000 2.536894 2.960356 2.906922 4.144536 3.780257 3.130605 0.000000 1.017308 1.664485 1.607773 3.329059 4.002361 3.689483 1.530739 0.000000 5.004799 5.421386 4.272441 5.804188 0.962379 1.536045 4.479175 4.720616 0.000000 3.257384 3.770960 3.666594 5.043460 4.251836 3.535247 0.960024 2.249052 5.004955 0.000000 2.481888 1.418032 3.026440 0.983014 5.835569 5.626101 3.832240 2.882657 6.201682 4.653305 0.000000 2.907018 1.961261 3.584032 1.546064 6.077471 5.713417 3.596701 2.992433 6.450425 4.337109 0.982792 0.000000 4.078667 3.397466 4.778967 3.023383 6.507814 5.905642 3.582863 3.719773 6.848032 4.097457 2.741918 1.779016 0.000000 4.050858 3.559180 4.657449 3.380902 5.878595 5.190712 2.992625 3.490724 6.212716 3.463759 3.209793 2.357007 0.974206 0.000000 4.731889 4.104114 5.522790 3.873154 7.303960 6.650947 4.103463 4.331107 7.685563 4.440430 3.470169 2.489628 0.960951 1.551376 0.000000 2.579279 3.164037 1.573813 4.174865 2.712185 3.193606 3.798322 2.924097 3.241829 4.511695 4.276491 4.880034 5.993240 5.740218 6.813646 0.000000 3.070286 3.657605 2.171375 4.538149 1.723651 2.265772 3.570100 3.103043 2.293340 4.236286 4.716710 5.178465 6.040530 5.637021 6.869969 0.989363 0.000000 3.183151 3.880046 2.215583 5.016172 3.112434 3.733746 4.487738 3.582803 3.666699 5.091723 5.057133 5.705487 6.869042 6.628974 7.658205 0.961588 1.564999 0.000000 4.042600 3.319874 3.940248 1.786703 5.075446 4.972538 4.676488 4.230538 5.002010 5.612591 2.732430 3.013170 3.842155 3.887035 4.777471 4.298456 4.383460 5.197292 0.000000 3.726058 3.179580 3.597747 2.135828 4.294891 4.091478 3.924897 3.710852 4.250094 4.843906 2.902251 3.034365 3.602039 3.414135 4.558751 3.908927 3.815203 4.853092 0.971428 0.000000 4.910268 4.135432 4.871326 2.421870 5.751022 5.580422 5.298889 5.019586 5.582454 6.196734 3.346479 3.437818 3.951206 4.020554 4.831255 5.224730 5.238080 6.128493 0.961777 1.546252 0.000000 3.406057 3.547658 3.545550 4.069315 3.408083 2.607811 1.457901 2.570248 3.844934 2.042070 4.075730 3.765847 3.461135 2.654969 4.114121 4.087137 3.625463 4.907266 4.056894 3.159988 4.518425 0.000000 3.062157 2.977148 2.980863 3.066554 3.131457 2.639669 2.310915 2.601279 3.373746 3.173888 3.350692 3.285242 3.479677 2.912228 4.344307 3.359405 2.995323 4.288326 2.745213 1.827077 3.306196 1.422604 0.000000 4.331008 4.216743 4.674914 4.358972 4.727659 3.882119 2.370715 3.511823 5.039158 2.689788 4.349172 3.746105 2.787181 1.822175 3.271330 5.391949 4.989175 6.249300 4.357513 3.549479 4.560482 1.414078 2.308905 0.000000 4.401338 4.734950 4.307538 5.297617 2.804764 1.839467 2.368117 3.568520 3.182982 2.583402 5.390857 5.156464 4.814864 3.943505 5.419837 4.407510 3.677694 5.103222 4.990036 4.028497 5.419353 1.413003 2.304637 2.315081 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:.0722,-1.5365,-1.6478;.9668,-1.6988,-1.0896;-.7391,-1.8876,-1.154;1.9659,-1.8673,.599;-3.2958,-.0022,.6168;-2.7593,.7958,.4593;-.2718,.9678,-1.4337;-.0595,-.5282,-1.6785;-3.4489,-.0148,1.5669;-.458,1.6475,-2.0857;2.1782,-1.775,-.3564;2.626,-.9019,-.4123;3.1042,.8034,-.2451;2.3645,1.4184,-.091;3.762,1.2873,-.7517;-2.0764,-2.2066,-.388;-2.5103,-1.4105,.0079;-2.7696,-2.7103,-.8242;1.2779,-1.5193,2.2108;.716,-.7738,1.9421;1.8373,-1.1919,2.9212;-.29,1.4548,-.0597;-.1844,.3115,.7803;.8037,2.3144,.1943;-1.5029,2.1196,.2293; 0.7491919 0.6064783 0.4610612 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= 1.53D-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 -860.028415971919 -860.028415972 1 8.574154766658e+02 -3.676757265767e+03 1.141362347137e+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= 3.47D+01 9.42D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.63D+00 1.91D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-02 1.60D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.80D-05 1.05D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-07 3.00D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.01D-10 1.18D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-13 3.94D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.53D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.639 0.912 74.870 -0.789 -0.402 70.355 89.375 0.882 88.925 -0.431 -0.865 85.848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4059.600S Mon Apr 24 22:52:04 2023 -24.64767 -24.64321 -24.64289 -19.17877 -19.14807 -19.14393 -19.14182 -19.14016 -19.13554 -19.13428 -6.85911 -1.20083 -1.15816 -1.15607 -1.08637 -1.04156 -1.03706 -1.03001 -1.02723 -1.02051 -1.01660 -0.59178 -0.58856 -0.58194 -0.56142 -0.55961 -0.55539 -0.55373 -0.54194 -0.52761 -0.50323 -0.49789 -0.46041 -0.44248 -0.43908 -0.42389 -0.42026 -0.40741 -0.40607 -0.39980 -0.39524 -0.38646 -0.38381 -0.37178 -0.36670 -0.34819 -0.34004 -0.33815 -0.33617 -0.33001 -0.32900 -0.01680 0.00442 0.01101 0.02867 0.03813 0.05605 0.07844 0.08509 0.09588 0.10480 0.11000 0.11878 0.12602 0.13897 0.14284 0.14631 0.15214 0.15593 0.15919 0.16886 0.17104 0.18041 0.18225 0.19432 0.20217 0.20553 0.20727 0.21722 0.22714 0.23193 0.23945 0.24206 0.24620 0.25503 0.25890 0.26260 0.26786 0.27806 0.28995 0.29255 0.29790 0.30669 0.31566 0.32158 0.32409 0.33106 0.34171 0.34511 0.34785 0.34986 0.37324 0.37628 0.39825 0.40567 0.41619 0.42007 0.43986 0.47127 0.47356 0.48431 0.48974 0.49185 0.50814 0.51626 0.52867 0.53876 0.55026 0.55748 0.56496 0.58300 0.58761 0.59369 0.60122 0.61534 0.63485 0.64311 0.65564 0.67059 0.67344 0.76389 0.90320 0.92909 0.94611 0.96102 0.96565 0.97547 0.98605 1.00218 1.01032 1.01937 1.02733 1.03630 1.04075 1.04928 1.05459 1.06469 1.07689 1.08465 1.09869 1.10117 1.11719 1.12605 1.17908 1.22317 1.23642 1.25416 1.26013 1.26899 1.28775 1.29600 1.31107 1.33570 1.34350 1.35260 1.35534 1.35995 1.36618 1.37522 1.38293 1.40482 1.40915 1.41150 1.42212 1.42619 1.43804 1.44894 1.45604 1.48149 1.49033 1.49806 1.51180 1.53931 1.55933 1.57377 1.59995 1.63589 1.63898 1.66012 1.66830 1.67174 1.67481 1.70845 1.71865 1.73506 1.76189 1.77437 1.80149 1.85401 1.88472 1.91219 2.00038 2.00762 2.02538 2.03121 2.03828 2.08468 2.10875 2.17441 2.19142 2.22018 2.24030 2.27073 2.27933 2.29787 2.32097 2.32671 2.35975 2.39460 2.43015 2.44839 2.46379 2.49513 2.50919 2.55980 2.62536 2.65611 2.65716 2.69521 2.70615 2.72430 2.74703 2.79433 2.81134 2.91540 3.03266 3.07958 3.09453 3.10200 3.11437 3.11788 3.13027 3.14161 3.15508 3.16947 3.17466 3.21578 3.23438 3.27717 3.29234 3.30131 3.30634 3.31608 3.32529 3.33727 3.51088 3.56279 3.67728 3.68118 3.70997 3.71547 3.72107 3.78438 3.80380 3.80901 3.81549 3.84009 3.84968 3.85717 3.87285 3.88353 3.89274 3.90583 3.91147 3.91220 3.92688 3.94110 3.96473 3.96665 4.09233 4.22538 4.25283 4.37437 4.65445 4.70950 4.94915 4.96280 4.97353 4.99480 4.99878 5.07382 5.13619 5.27082 5.35270 5.36975 5.38594 5.40589 5.43263 5.55594 5.63342 5.63900 5.65146 5.65963 5.66724 5.73830 5.81129 6.32868 6.35083 6.41326 6.43148 6.45409 6.48659 6.54130 6.66576 6.70356 14.55844 49.85666 49.86221 49.87474 49.89270 49.91467 49.94164 49.95037 66.82602 66.85257 66.87175 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 -0.653771 0.516973 0.458343 0.381087 -0.594675 0.309509 -0.864314 0.471214 0.262405 0.299715 -0.689643 0.375998 -0.632798 0.301334 0.294256 -0.691868 0.426422 0.285986 -0.568771 0.278395 0.265090 0.987255 -0.494932 -0.353305 -0.369904 -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 0.792759 -0.022761 -0.564599 0.067442 -0.037208 0.020540 -0.025286 0.987255 -0.494932 -0.353305 -0.369904 -0.00000 -8.55985536e-02 -1.51008265e-01 -2.79290021e-01 7.96388867e+01 9.11986223e-01 7.48695080e+01 -7.88967673e-01 -4.01829828e-01 7.03554390e+01 -5.3219 -1.0673 -0.0004 0.0005 0.0007 2.3516 26.9155 37.5379 39.0979 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 26.8933 37.5361 39.0955 49.4167 64.8687 74.1321 78.5233 89.9069 127.9265 146.4970 149.5268 168.3335 173.1152 194.4659 210.2653 227.9718 234.1710 240.3230 247.3585 277.7678 293.3269 336.3808 349.1505 364.6467 377.8640 389.6634 402.4682 415.1889 486.4281 500.8129 505.9444 513.9400 548.5536 608.1416 659.7856 674.4782 751.3203 767.5611 842.7172 882.2781 943.6729 951.8850 1006.8131 1037.3100 1042.6643 1066.5450 1173.1223 1429.7629 1627.4778 1648.4405 1650.3863 1677.1340 1719.4266 1756.0222 1806.1775 2091.6532 2830.4297 3003.3176 3355.5391 3482.0895 3491.2150 3646.0558 3653.9860 3704.9589 3877.0003 3882.9163 3889.3680 3895.5503 3897.1189 6.3823 5.4893 6.8142 4.4614 9.7071 6.5066 6.2850 7.0554 5.4240 1.7539 2.8230 4.1131 6.0832 1.1416 1.1542 4.9435 2.3252 4.3536 1.4896 6.6231 1.2452 4.5126 3.9171 1.2224 2.9896 1.1637 1.4801 4.1655 2.0533 4.8381 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000004090 -0.000004575 0.000008299 -0.000000868 0.000015226 0.000010642 -0.000010390 -0.000000555 -0.000005995 0.000006125 0.000002124 -0.000000408 -0.000002402 -0.000006785 -0.000002341 -0.000019646 -0.000001734 -0.000002679 0.000003238 -0.000001180 0.000002846 0.000011588 0.000003437 0.000000764 -0.000005765 0.000001453 -0.000000324 -0.000004574 -0.000001409 -0.000000893 0.000006746 0.000008022 -0.000019567 -0.000004694 -0.000003950 -0.000004594 -0.000001314 -0.000003588 0.000004491 -0.000005735 -0.000008005 0.000000402 0.000004564 0.000002645 0.000001653 0.000004190 0.000001284 0.000007287 0.000031686 -0.000023388 0.000012645 -0.000017521 0.000001049 -0.000000861 -0.000001513 0.000007432 -0.000004561 -0.000012402 0.000002705 -0.000016600 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:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2593;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; Gaussian 16 24-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:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2592;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; 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/ CONF107 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 51 817.9765941445 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) -0.0255681513 0.000000 1.066896 0.000000 1.012594 1.717534 0.000000 2.956998 1.969281 3.223460 0.000000 4.338894 4.894915 3.636927 5.582492 0.000000 4.230502 4.744100 3.726252 5.425811 0.974473 0.000000 2.536894 2.960356 2.906922 4.144536 3.780257 3.130605 0.000000 1.017308 1.664485 1.607773 3.329059 4.002361 3.689483 1.530739 0.000000 5.004799 5.421386 4.272441 5.804188 0.962379 1.536045 4.479175 4.720616 0.000000 3.257384 3.770960 3.666594 5.043460 4.251836 3.535247 0.960024 2.249052 5.004955 0.000000 2.481888 1.418032 3.026440 0.983014 5.835569 5.626101 3.832240 2.882657 6.201682 4.653305 0.000000 2.907018 1.961261 3.584032 1.546064 6.077471 5.713417 3.596701 2.992433 6.450425 4.337109 0.982792 0.000000 4.078667 3.397466 4.778967 3.023383 6.507814 5.905642 3.582863 3.719773 6.848032 4.097457 2.741918 1.779016 0.000000 4.050858 3.559180 4.657449 3.380902 5.878595 5.190712 2.992625 3.490724 6.212716 3.463759 3.209793 2.357007 0.974206 0.000000 4.731889 4.104114 5.522790 3.873154 7.303960 6.650947 4.103463 4.331107 7.685563 4.440430 3.470169 2.489628 0.960951 1.551376 0.000000 2.579279 3.164037 1.573813 4.174865 2.712185 3.193606 3.798322 2.924097 3.241829 4.511695 4.276491 4.880034 5.993240 5.740218 6.813646 0.000000 3.070286 3.657605 2.171375 4.538149 1.723651 2.265772 3.570100 3.103043 2.293340 4.236286 4.716710 5.178465 6.040530 5.637021 6.869969 0.989363 0.000000 3.183151 3.880046 2.215583 5.016172 3.112434 3.733746 4.487738 3.582803 3.666699 5.091723 5.057133 5.705487 6.869042 6.628974 7.658205 0.961588 1.564999 0.000000 4.042600 3.319874 3.940248 1.786703 5.075446 4.972538 4.676488 4.230538 5.002010 5.612591 2.732430 3.013170 3.842155 3.887035 4.777471 4.298456 4.383460 5.197292 0.000000 3.726058 3.179580 3.597747 2.135828 4.294891 4.091478 3.924897 3.710852 4.250094 4.843906 2.902251 3.034365 3.602039 3.414135 4.558751 3.908927 3.815203 4.853092 0.971428 0.000000 4.910268 4.135432 4.871326 2.421870 5.751022 5.580422 5.298889 5.019586 5.582454 6.196734 3.346479 3.437818 3.951206 4.020554 4.831255 5.224730 5.238080 6.128493 0.961777 1.546252 0.000000 3.406057 3.547658 3.545550 4.069315 3.408083 2.607811 1.457901 2.570248 3.844934 2.042070 4.075730 3.765847 3.461135 2.654969 4.114121 4.087137 3.625463 4.907266 4.056894 3.159988 4.518425 0.000000 3.062157 2.977148 2.980863 3.066554 3.131457 2.639669 2.310915 2.601279 3.373746 3.173888 3.350692 3.285242 3.479677 2.912228 4.344307 3.359405 2.995323 4.288326 2.745213 1.827077 3.306196 1.422604 0.000000 4.331008 4.216743 4.674914 4.358972 4.727659 3.882119 2.370715 3.511823 5.039158 2.689788 4.349172 3.746105 2.787181 1.822175 3.271330 5.391949 4.989175 6.249300 4.357513 3.549479 4.560482 1.414078 2.308905 0.000000 4.401338 4.734950 4.307538 5.297617 2.804764 1.839467 2.368117 3.568520 3.182982 2.583402 5.390857 5.156464 4.814864 3.943505 5.419837 4.407510 3.677694 5.103222 4.990036 4.028497 5.419353 1.413003 2.304637 2.315081 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:.0722,-1.5365,-1.6478;.9668,-1.6988,-1.0896;-.7391,-1.8876,-1.154;1.9659,-1.8673,.599;-3.2958,-.0022,.6168;-2.7593,.7958,.4593;-.2718,.9678,-1.4337;-.0595,-.5282,-1.6785;-3.4489,-.0148,1.5669;-.458,1.6475,-2.0857;2.1782,-1.775,-.3564;2.626,-.9019,-.4123;3.1042,.8034,-.2451;2.3645,1.4184,-.091;3.762,1.2873,-.7517;-2.0764,-2.2066,-.388;-2.5103,-1.4105,.0079;-2.7696,-2.7103,-.8242;1.2779,-1.5193,2.2108;.716,-.7738,1.9421;1.8373,-1.1919,2.9212;-.29,1.4548,-.0597;-.1844,.3115,.7803;.8037,2.3144,.1943;-1.5029,2.1196,.2293; 0.7491919 0.6064783 0.4610612 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= 1.53D-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 -860.028415971901 -860.028415972 1 8.574154772776e+02 -3.676757263558e+03 1.141362344316e+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. PT49.300S Mon Apr 24 22:52:11 2023 -24.64767 -24.64321 -24.64289 -19.17877 -19.14807 -19.14393 -19.14182 -19.14016 -19.13554 -19.13428 -6.85911 -1.20083 -1.15816 -1.15607 -1.08637 -1.04156 -1.03706 -1.03001 -1.02723 -1.02051 -1.01660 -0.59178 -0.58856 -0.58194 -0.56142 -0.55961 -0.55539 -0.55373 -0.54194 -0.52761 -0.50323 -0.49789 -0.46041 -0.44248 -0.43908 -0.42389 -0.42026 -0.40741 -0.40607 -0.39980 -0.39524 -0.38646 -0.38381 -0.37178 -0.36670 -0.34819 -0.34004 -0.33815 -0.33617 -0.33001 -0.32900 -0.01680 0.00442 0.01101 0.02867 0.03813 0.05605 0.07844 0.08509 0.09588 0.10480 0.11000 0.11878 0.12602 0.13897 0.14284 0.14631 0.15214 0.15593 0.15919 0.16886 0.17104 0.18041 0.18225 0.19432 0.20217 0.20553 0.20727 0.21722 0.22714 0.23193 0.23945 0.24206 0.24620 0.25503 0.25890 0.26260 0.26786 0.27806 0.28995 0.29255 0.29790 0.30669 0.31566 0.32158 0.32409 0.33106 0.34171 0.34511 0.34785 0.34986 0.37324 0.37628 0.39825 0.40567 0.41619 0.42007 0.43986 0.47127 0.47356 0.48431 0.48974 0.49185 0.50814 0.51626 0.52867 0.53876 0.55026 0.55748 0.56496 0.58300 0.58761 0.59369 0.60122 0.61534 0.63485 0.64311 0.65564 0.67059 0.67344 0.76389 0.90320 0.92909 0.94611 0.96102 0.96565 0.97547 0.98605 1.00218 1.01032 1.01937 1.02733 1.03630 1.04075 1.04928 1.05459 1.06469 1.07689 1.08465 1.09869 1.10117 1.11719 1.12605 1.17908 1.22317 1.23642 1.25416 1.26013 1.26899 1.28775 1.29600 1.31107 1.33570 1.34350 1.35260 1.35534 1.35995 1.36618 1.37522 1.38293 1.40482 1.40915 1.41150 1.42212 1.42619 1.43804 1.44894 1.45604 1.48149 1.49033 1.49806 1.51180 1.53931 1.55933 1.57377 1.59995 1.63589 1.63898 1.66012 1.66830 1.67174 1.67481 1.70845 1.71865 1.73506 1.76189 1.77437 1.80149 1.85401 1.88472 1.91219 2.00038 2.00762 2.02538 2.03121 2.03828 2.08468 2.10875 2.17441 2.19142 2.22018 2.24030 2.27073 2.27933 2.29787 2.32097 2.32671 2.35975 2.39460 2.43015 2.44839 2.46379 2.49513 2.50919 2.55980 2.62536 2.65611 2.65716 2.69521 2.70615 2.72430 2.74703 2.79433 2.81134 2.91540 3.03266 3.07958 3.09453 3.10200 3.11437 3.11788 3.13027 3.14161 3.15508 3.16947 3.17466 3.21578 3.23438 3.27717 3.29234 3.30131 3.30634 3.31608 3.32529 3.33727 3.51088 3.56279 3.67728 3.68118 3.70997 3.71547 3.72107 3.78438 3.80380 3.80901 3.81549 3.84009 3.84968 3.85717 3.87285 3.88353 3.89274 3.90583 3.91147 3.91220 3.92688 3.94110 3.96473 3.96665 4.09233 4.22538 4.25283 4.37437 4.65445 4.70950 4.94915 4.96280 4.97353 4.99480 4.99878 5.07382 5.13619 5.27082 5.35270 5.36975 5.38594 5.40589 5.43263 5.55594 5.63342 5.63900 5.65146 5.65963 5.66724 5.73830 5.81129 6.32868 6.35083 6.41326 6.43148 6.45409 6.48659 6.54130 6.66576 6.70356 14.55844 49.85666 49.86221 49.87474 49.89270 49.91467 49.94164 49.95037 66.82602 66.85257 66.87175 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 -0.653771 0.516973 0.458343 0.381087 -0.594675 0.309509 -0.864315 0.471214 0.262406 0.299715 -0.689643 0.375999 -0.632797 0.301334 0.294255 -0.691868 0.426422 0.285986 -0.568771 0.278395 0.265089 0.987254 -0.494932 -0.353305 -0.369904 -0.00000 -0.2176 -0.3838 -0.7099 0.8358 -57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327 5.1039 -11.1698 6.0658 11.1688 -0.2628 -3.3327 15.4559 -4.3043 22.7183 -15.6961 1.8687 7.3633 -1.3841 14.9094 -22.3290 -17.4013 -1321.8816 -1058.0340 -424.9697 155.8231 -80.2827 88.7626 10.5135 32.5915 -30.9635 -356.0098 -232.1978 -253.3246 -16.0912 28.2135 -2.5978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028416 RMSD=2.623e-09 Dipole=0.0488152,0.2808917,0.1638609 Quadrupole=-8.81115,5.550499,3.260651,0.0779383,-7.9395647,-2.0974121 PG=C01 [X(B1F3H14O7)] 0 1.0977756548 1.4579302129 1.3962246857 0 1.5848432668 0.5264242154 1.5787845757 0 1.3958521364 1.8636691608 0.5176616329 0 2.4054196723 -1.1619381292 0.9836761124 0 -0.4206514135 2.0199170988 -2.6292633265 0 -1.1042288429 1.4617509469 -2.2160194733 0 -1.2700582979 0.7468859805 0.8273593678 0 0.1141511845 1.237391304 1.2592500524 0 -0.1826745705 1.5608194602 -3.4409097354 0 -2.1241310201 1.0503045869 1.1438145429 0 2.1031019592 -0.7689020779 1.8324648991 0 1.3584072778 -1.3490962651 2.1057501389 0 -0.1024172465 -2.3622968059 2.1714217692 0 -0.7904115544 -2.1236619968 1.5242782678 0 -0.5601818228 -2.6931213609 2.9488755551 0 1.6298822643 2.475216213 -0.9134658679 0 0.8995710504 2.2861824889 -1.55358316 0 1.8435549911 3.4081387206 -1.0064717673 0 2.3742014795 -1.7530276762 -0.702131265 0 1.4851729433 -1.4310144795 -0.9248586914 0 2.3732675314 -2.6963045715 -0.889860432 0 -1.3593642365 -0.2318511647 -0.2494756618 0 -0.0347443156 -0.4367464648 -0.7261333238 0 -1.8751908213 -1.4627703491 0.2178338623 0 -2.1545292161 0.2515016877 -1.3128004829 Gaussian 16 24-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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2592;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; 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/ CONF107 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 51 817.9765941445 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) -0.0255681513 0.000000 1.066896 0.000000 1.012594 1.717534 0.000000 2.956998 1.969281 3.223460 0.000000 4.338894 4.894915 3.636927 5.582492 0.000000 4.230502 4.744100 3.726252 5.425811 0.974473 0.000000 2.536894 2.960356 2.906922 4.144536 3.780257 3.130605 0.000000 1.017308 1.664485 1.607773 3.329059 4.002361 3.689483 1.530739 0.000000 5.004799 5.421386 4.272441 5.804188 0.962379 1.536045 4.479175 4.720616 0.000000 3.257384 3.770960 3.666594 5.043460 4.251836 3.535247 0.960024 2.249052 5.004955 0.000000 2.481888 1.418032 3.026440 0.983014 5.835569 5.626101 3.832240 2.882657 6.201682 4.653305 0.000000 2.907018 1.961261 3.584032 1.546064 6.077471 5.713417 3.596701 2.992433 6.450425 4.337109 0.982792 0.000000 4.078667 3.397466 4.778967 3.023383 6.507814 5.905642 3.582863 3.719773 6.848032 4.097457 2.741918 1.779016 0.000000 4.050858 3.559180 4.657449 3.380902 5.878595 5.190712 2.992625 3.490724 6.212716 3.463759 3.209793 2.357007 0.974206 0.000000 4.731889 4.104114 5.522790 3.873154 7.303960 6.650947 4.103463 4.331107 7.685563 4.440430 3.470169 2.489628 0.960951 1.551376 0.000000 2.579279 3.164037 1.573813 4.174865 2.712185 3.193606 3.798322 2.924097 3.241829 4.511695 4.276491 4.880034 5.993240 5.740218 6.813646 0.000000 3.070286 3.657605 2.171375 4.538149 1.723651 2.265772 3.570100 3.103043 2.293340 4.236286 4.716710 5.178465 6.040530 5.637021 6.869969 0.989363 0.000000 3.183151 3.880046 2.215583 5.016172 3.112434 3.733746 4.487738 3.582803 3.666699 5.091723 5.057133 5.705487 6.869042 6.628974 7.658205 0.961588 1.564999 0.000000 4.042600 3.319874 3.940248 1.786703 5.075446 4.972538 4.676488 4.230538 5.002010 5.612591 2.732430 3.013170 3.842155 3.887035 4.777471 4.298456 4.383460 5.197292 0.000000 3.726058 3.179580 3.597747 2.135828 4.294891 4.091478 3.924897 3.710852 4.250094 4.843906 2.902251 3.034365 3.602039 3.414135 4.558751 3.908927 3.815203 4.853092 0.971428 0.000000 4.910268 4.135432 4.871326 2.421870 5.751022 5.580422 5.298889 5.019586 5.582454 6.196734 3.346479 3.437818 3.951206 4.020554 4.831255 5.224730 5.238080 6.128493 0.961777 1.546252 0.000000 3.406057 3.547658 3.545550 4.069315 3.408083 2.607811 1.457901 2.570248 3.844934 2.042070 4.075730 3.765847 3.461135 2.654969 4.114121 4.087137 3.625463 4.907266 4.056894 3.159988 4.518425 0.000000 3.062157 2.977148 2.980863 3.066554 3.131457 2.639669 2.310915 2.601279 3.373746 3.173888 3.350692 3.285242 3.479677 2.912228 4.344307 3.359405 2.995323 4.288326 2.745213 1.827077 3.306196 1.422604 0.000000 4.331008 4.216743 4.674914 4.358972 4.727659 3.882119 2.370715 3.511823 5.039158 2.689788 4.349172 3.746105 2.787181 1.822175 3.271330 5.391949 4.989175 6.249300 4.357513 3.549479 4.560482 1.414078 2.308905 0.000000 4.401338 4.734950 4.307538 5.297617 2.804764 1.839467 2.368117 3.568520 3.182982 2.583402 5.390857 5.156464 4.814864 3.943505 5.419837 4.407510 3.677694 5.103222 4.990036 4.028497 5.419353 1.413003 2.304637 2.315081 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:.0722,-1.5365,-1.6478;.9668,-1.6988,-1.0896;-.7391,-1.8876,-1.154;1.9659,-1.8673,.599;-3.2958,-.0022,.6168;-2.7593,.7958,.4593;-.2718,.9678,-1.4337;-.0595,-.5282,-1.6785;-3.4489,-.0148,1.5669;-.458,1.6475,-2.0857;2.1782,-1.775,-.3564;2.626,-.9019,-.4123;3.1042,.8034,-.2451;2.3645,1.4184,-.091;3.762,1.2873,-.7517;-2.0764,-2.2066,-.388;-2.5103,-1.4105,.0079;-2.7696,-2.7103,-.8242;1.2779,-1.5193,2.2108;.716,-.7738,1.9421;1.8373,-1.1919,2.9212;-.29,1.4548,-.0597;-.1844,.3115,.7803;.8037,2.3144,.1943;-1.5029,2.1196,.2293; 0.7491919 0.6064783 0.4610612 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= 1.53D-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 -860.028415971901 -860.028415972 1 8.574154772776e+02 -3.676757263558e+03 1.141362344316e+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 7.5671 163.85 0.0219 0.000 50 52 0.54587 50 54 -0.14067 51 52 -0.38376 -859.750330110 2 Singlet-A 7.7217 160.57 0.0392 0.000 47 52 -0.12246 50 52 0.36426 51 52 0.50875 51 54 0.18234 3 Singlet-A 7.8254 158.44 0.0105 0.000 47 52 0.17791 47 53 0.11490 48 52 0.12895 48 53 0.14107 49 52 0.55973 49 53 0.10999 49 54 0.13590 50 52 0.10062 50 54 0.14948 51 53 -0.11500 51 56 -0.10393 4 Singlet-A 7.8510 157.92 0.0683 0.000 47 52 -0.11349 47 53 0.14869 48 52 0.59255 48 53 -0.24704 49 52 -0.12017 49 53 0.11615 5 Singlet-A 7.9809 155.35 0.0132 0.000 46 52 -0.10284 46 53 0.13175 47 52 0.57542 48 53 0.11035 49 52 -0.24513 51 52 0.16156 6 Singlet-A 8.1613 151.92 0.0597 0.000 46 52 0.60173 46 53 -0.16971 46 55 0.13320 47 53 0.16166 7 Singlet-A 8.3658 148.20 0.0045 0.000 50 52 -0.11827 50 53 0.43241 50 54 -0.28699 51 52 0.13354 51 53 -0.39896 51 54 0.10234 8 Singlet-A 8.4086 147.45 0.0160 0.000 47 52 0.13287 49 54 0.16551 50 52 -0.16622 50 53 0.21424 50 54 0.14188 50 56 -0.11079 51 52 -0.17193 51 53 0.22434 51 54 0.46892 9 Singlet-A 8.4542 146.65 0.0028 0.000 47 52 -0.10521 48 52 -0.12703 49 52 -0.25042 49 53 0.12996 50 54 0.47375 51 53 -0.32101 51 56 -0.15590 10 Singlet-A 8.4958 145.94 0.0028 0.000 49 53 -0.11909 49 54 -0.11952 50 53 0.47991 50 54 0.23189 51 53 0.20551 51 54 -0.31005 11 Singlet-A 8.5477 145.05 0.0099 0.000 47 52 -0.14608 47 53 -0.18526 48 52 0.29115 48 53 0.50663 48 56 -0.11581 49 53 -0.20200 12 Singlet-A 8.5915 144.31 0.0023 0.000 45 52 0.11856 47 52 -0.15236 47 53 0.23189 48 53 0.22236 49 53 0.41105 50 53 0.12154 50 54 -0.12046 51 53 0.31572 13 Singlet-A 8.6544 143.26 0.0226 0.000 45 52 0.66589 45 54 -0.11495 14 Singlet-A 8.7007 142.50 0.0038 0.000 46 52 -0.23757 47 53 0.48253 49 53 -0.31729 49 54 -0.21963 51 54 0.12396 15 Singlet-A 8.7156 142.26 0.0013 0.000 47 53 0.14938 49 53 -0.21954 49 54 0.53142 51 54 -0.27914 16 Singlet-A 8.8385 140.28 0.0026 0.000 44 52 0.58877 46 52 0.10435 46 53 0.24747 47 54 0.18793 17 Singlet-A 8.8524 140.06 0.0014 0.000 44 52 -0.33308 46 52 0.12065 46 53 0.36178 46 55 -0.13235 47 54 0.25948 48 54 0.32525 49 53 -0.12483 18 Singlet-A 8.8788 139.64 0.0012 0.000 46 52 -0.13767 46 53 -0.34898 46 55 0.12287 47 53 -0.17223 47 54 0.36333 48 54 0.36865 19 Singlet-A 8.9235 138.94 0.0021 0.000 44 52 -0.12048 47 54 0.46335 48 53 -0.11974 48 54 -0.46059 49 54 0.12420 20 Singlet-A 9.0450 137.08 0.0006 0.000 48 55 -0.14885 50 55 0.56039 51 55 -0.35913 PT3091.600S Mon Apr 24 22:58:38 2023 -24.64767 -24.64321 -24.64289 -19.17877 -19.14807 -19.14393 -19.14182 -19.14016 -19.13554 -19.13428 -6.85911 -1.20083 -1.15816 -1.15607 -1.08637 -1.04156 -1.03706 -1.03001 -1.02723 -1.02051 -1.01660 -0.59178 -0.58856 -0.58194 -0.56142 -0.55961 -0.55539 -0.55373 -0.54194 -0.52761 -0.50323 -0.49789 -0.46041 -0.44248 -0.43908 -0.42389 -0.42026 -0.40741 -0.40607 -0.39980 -0.39524 -0.38646 -0.38381 -0.37178 -0.36670 -0.34819 -0.34004 -0.33815 -0.33617 -0.33001 -0.32900 -0.01680 0.00442 0.01101 0.02867 0.03813 0.05605 0.07844 0.08509 0.09588 0.10480 0.11000 0.11878 0.12602 0.13897 0.14284 0.14631 0.15214 0.15593 0.15919 0.16886 0.17104 0.18041 0.18225 0.19432 0.20217 0.20553 0.20727 0.21722 0.22714 0.23193 0.23945 0.24206 0.24620 0.25503 0.25890 0.26260 0.26786 0.27806 0.28995 0.29255 0.29790 0.30669 0.31566 0.32158 0.32409 0.33106 0.34171 0.34511 0.34785 0.34986 0.37324 0.37628 0.39825 0.40567 0.41619 0.42007 0.43986 0.47127 0.47356 0.48431 0.48974 0.49185 0.50814 0.51626 0.52867 0.53876 0.55026 0.55748 0.56496 0.58300 0.58761 0.59369 0.60122 0.61534 0.63485 0.64311 0.65564 0.67059 0.67344 0.76389 0.90320 0.92909 0.94611 0.96102 0.96565 0.97547 0.98605 1.00218 1.01032 1.01937 1.02733 1.03630 1.04075 1.04928 1.05459 1.06469 1.07689 1.08465 1.09869 1.10117 1.11719 1.12605 1.17908 1.22317 1.23642 1.25416 1.26013 1.26899 1.28775 1.29600 1.31107 1.33570 1.34350 1.35260 1.35534 1.35995 1.36618 1.37522 1.38293 1.40482 1.40915 1.41150 1.42212 1.42619 1.43804 1.44894 1.45604 1.48149 1.49033 1.49806 1.51180 1.53931 1.55933 1.57377 1.59995 1.63589 1.63898 1.66012 1.66830 1.67174 1.67481 1.70845 1.71865 1.73506 1.76189 1.77437 1.80149 1.85401 1.88472 1.91219 2.00038 2.00762 2.02538 2.03121 2.03828 2.08468 2.10875 2.17441 2.19142 2.22018 2.24030 2.27073 2.27933 2.29787 2.32097 2.32671 2.35975 2.39460 2.43015 2.44839 2.46379 2.49513 2.50919 2.55980 2.62536 2.65611 2.65716 2.69521 2.70615 2.72430 2.74703 2.79433 2.81134 2.91540 3.03266 3.07958 3.09453 3.10200 3.11437 3.11788 3.13027 3.14161 3.15508 3.16947 3.17466 3.21578 3.23438 3.27717 3.29234 3.30131 3.30634 3.31608 3.32529 3.33727 3.51088 3.56279 3.67728 3.68118 3.70997 3.71547 3.72107 3.78438 3.80380 3.80901 3.81549 3.84009 3.84968 3.85717 3.87285 3.88353 3.89274 3.90583 3.91147 3.91220 3.92688 3.94110 3.96473 3.96665 4.09233 4.22538 4.25283 4.37437 4.65445 4.70950 4.94915 4.96280 4.97353 4.99480 4.99878 5.07382 5.13619 5.27082 5.35270 5.36975 5.38594 5.40589 5.43263 5.55594 5.63342 5.63900 5.65146 5.65963 5.66724 5.73830 5.81129 6.32868 6.35083 6.41326 6.43148 6.45409 6.48659 6.54130 6.66576 6.70356 14.55844 49.85666 49.86221 49.87474 49.89270 49.91467 49.94164 49.95037 66.82602 66.85257 66.87175 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 -0.653771 0.516973 0.458343 0.381087 -0.594675 0.309509 -0.864315 0.471214 0.262406 0.299715 -0.689643 0.375999 -0.632797 0.301334 0.294255 -0.691868 0.426422 0.285986 -0.568771 0.278395 0.265089 0.987254 -0.494932 -0.353305 -0.369904 -0.00000 -0.2176 -0.3838 -0.7099 0.8358 -57.9493 -74.2230 -56.9874 11.1688 -0.2628 -3.3327 5.1039 -11.1698 6.0658 11.1688 -0.2628 -3.3327 15.4559 -4.3043 22.7183 -15.6961 1.8687 7.3633 -1.3841 14.9094 -22.3290 -17.4013 -1321.8816 -1058.0340 -424.9697 155.8231 -80.2827 88.7626 10.5135 32.5915 -30.9635 -356.0098 -232.1978 -253.3246 -16.0912 28.2135 -2.5978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028416 RMSD=2.623e-09 PG=C01 [X(B1F3H14O7)] 0 1.0977756548 1.4579302129 1.3962246857 0 1.5848432668 0.5264242154 1.5787845757 0 1.3958521364 1.8636691608 0.5176616329 0 2.4054196723 -1.1619381292 0.9836761124 0 -0.4206514135 2.0199170988 -2.6292633265 0 -1.1042288429 1.4617509469 -2.2160194733 0 -1.2700582979 0.7468859805 0.8273593678 0 0.1141511845 1.237391304 1.2592500524 0 -0.1826745705 1.5608194602 -3.4409097354 0 -2.1241310201 1.0503045869 1.1438145429 0 2.1031019592 -0.7689020779 1.8324648991 0 1.3584072778 -1.3490962651 2.1057501389 0 -0.1024172465 -2.3622968059 2.1714217692 0 -0.7904115544 -2.1236619968 1.5242782678 0 -0.5601818228 -2.6931213609 2.9488755551 0 1.6298822643 2.475216213 -0.9134658679 0 0.8995710504 2.2861824889 -1.55358316 0 1.8435549911 3.4081387206 -1.0064717673 0 2.3742014795 -1.7530276762 -0.702131265 0 1.4851729433 -1.4310144795 -0.9248586914 0 2.3732675314 -2.6963045715 -0.889860432 0 -1.3593642365 -0.2318511647 -0.2494756618 0 -0.0347443156 -0.4367464648 -0.7261333238 0 -1.8751908213 -1.4627703491 0.2178338623 0 -2.1545292161 0.2515016877 -1.3128004829 Gaussian 16 24-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0978,1.4579,1.3962;1.5848,.5264,1.5788;1.3959,1.8637,.5177;2.4054,-1.1619,.9837;-.4207,2.0199,-2.6293;-1.1042,1.4618,-2.216;-1.2701,.7469,.8274;.1142,1.2374,1.2592;-.1827,1.5608,-3.4409;-2.1241,1.0503,1.1438;2.1031,-.7689,1.8325;1.3584,-1.3491,2.1058;-.1024,-2.3623,2.1714;-.7904,-2.1237,1.5243;-.5602,-2.6931,2.9489;1.6299,2.4752,-.9135;.8996,2.2862,-1.5536;1.8436,3.4081,-1.0065;2.3742,-1.753,-.7021;1.4852,-1.431,-.9249;2.3733,-2.6963,-.8899;-1.3594,-.2319,-.2495;-.0347,-.4367,-.7261;-1.8752,-1.4628,.2178;-2.1545,.2515,-1.3128; 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/ CONF107 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 51 817.9765941445 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) -0.0255681513 0.000000 1.066896 0.000000 1.012594 1.717534 0.000000 2.956998 1.969281 3.223460 0.000000 4.338894 4.894915 3.636927 5.582492 0.000000 4.230502 4.744100 3.726252 5.425811 0.974473 0.000000 2.536894 2.960356 2.906922 4.144536 3.780257 3.130605 0.000000 1.017308 1.664485 1.607773 3.329059 4.002361 3.689483 1.530739 0.000000 5.004799 5.421386 4.272441 5.804188 0.962379 1.536045 4.479175 4.720616 0.000000 3.257384 3.770960 3.666594 5.043460 4.251836 3.535247 0.960024 2.249052 5.004955 0.000000 2.481888 1.418032 3.026440 0.983014 5.835569 5.626101 3.832240 2.882657 6.201682 4.653305 0.000000 2.907018 1.961261 3.584032 1.546064 6.077471 5.713417 3.596701 2.992433 6.450425 4.337109 0.982792 0.000000 4.078667 3.397466 4.778967 3.023383 6.507814 5.905642 3.582863 3.719773 6.848032 4.097457 2.741918 1.779016 0.000000 4.050858 3.559180 4.657449 3.380902 5.878595 5.190712 2.992625 3.490724 6.212716 3.463759 3.209793 2.357007 0.974206 0.000000 4.731889 4.104114 5.522790 3.873154 7.303960 6.650947 4.103463 4.331107 7.685563 4.440430 3.470169 2.489628 0.960951 1.551376 0.000000 2.579279 3.164037 1.573813 4.174865 2.712185 3.193606 3.798322 2.924097 3.241829 4.511695 4.276491 4.880034 5.993240 5.740218 6.813646 0.000000 3.070286 3.657605 2.171375 4.538149 1.723651 2.265772 3.570100 3.103043 2.293340 4.236286 4.716710 5.178465 6.040530 5.637021 6.869969 0.989363 0.000000 3.183151 3.880046 2.215583 5.016172 3.112434 3.733746 4.487738 3.582803 3.666699 5.091723 5.057133 5.705487 6.869042 6.628974 7.658205 0.961588 1.564999 0.000000 4.042600 3.319874 3.940248 1.786703 5.075446 4.972538 4.676488 4.230538 5.002010 5.612591 2.732430 3.013170 3.842155 3.887035 4.777471 4.298456 4.383460 5.197292 0.000000 3.726058 3.179580 3.597747 2.135828 4.294891 4.091478 3.924897 3.710852 4.250094 4.843906 2.902251 3.034365 3.602039 3.414135 4.558751 3.908927 3.815203 4.853092 0.971428 0.000000 4.910268 4.135432 4.871326 2.421870 5.751022 5.580422 5.298889 5.019586 5.582454 6.196734 3.346479 3.437818 3.951206 4.020554 4.831255 5.224730 5.238080 6.128493 0.961777 1.546252 0.000000 3.406057 3.547658 3.545550 4.069315 3.408083 2.607811 1.457901 2.570248 3.844934 2.042070 4.075730 3.765847 3.461135 2.654969 4.114121 4.087137 3.625463 4.907266 4.056894 3.159988 4.518425 0.000000 3.062157 2.977148 2.980863 3.066554 3.131457 2.639669 2.310915 2.601279 3.373746 3.173888 3.350692 3.285242 3.479677 2.912228 4.344307 3.359405 2.995323 4.288326 2.745213 1.827077 3.306196 1.422604 0.000000 4.331008 4.216743 4.674914 4.358972 4.727659 3.882119 2.370715 3.511823 5.039158 2.689788 4.349172 3.746105 2.787181 1.822175 3.271330 5.391949 4.989175 6.249300 4.357513 3.549479 4.560482 1.414078 2.308905 0.000000 4.401338 4.734950 4.307538 5.297617 2.804764 1.839467 2.368117 3.568520 3.182982 2.583402 5.390857 5.156464 4.814864 3.943505 5.419837 4.407510 3.677694 5.103222 4.990036 4.028497 5.419353 1.413003 2.304637 2.315081 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:.0722,-1.5365,-1.6478;.9668,-1.6988,-1.0896;-.7391,-1.8876,-1.154;1.9659,-1.8673,.599;-3.2958,-.0022,.6168;-2.7593,.7958,.4593;-.2718,.9678,-1.4337;-.0595,-.5282,-1.6785;-3.4489,-.0148,1.5669;-.458,1.6475,-2.0857;2.1782,-1.775,-.3564;2.626,-.9019,-.4123;3.1042,.8034,-.2451;2.3645,1.4184,-.091;3.762,1.2873,-.7517;-2.0764,-2.2066,-.388;-2.5103,-1.4105,.0079;-2.7696,-2.7103,-.8242;1.2779,-1.5193,2.2108;.716,-.7738,1.9421;1.8373,-1.1919,2.9212;-.29,1.4548,-.0597;-.1844,.3115,.7803;.8037,2.3144,.1943;-1.5029,2.1196,.2293; 0.7491919 0.6064783 0.4610612 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= 3.97D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034154423254 -860.072615834134 -0.038461410880 -860.072801643287 -0.000185809153 -860.073068794610 -0.000267151324 -860.073084372947 -0.000015578336 -860.073085607862 -0.000001234916 -860.073085671901 -0.000000064039 -860.073085685060 -0.000000013159 -860.073085685135 -0.000000000074 -860.073085685208 -0.000000000074 -860.073085685 10 8.572784183899e+02 -3.676946557313e+03 1.141644027245e+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. PT1492S Mon Apr 24 23:01:46 2023 -24.64384 -24.64034 -24.63975 -19.17772 -19.14761 -19.14265 -19.13989 -19.13945 -19.13551 -19.13070 -6.84726 -1.19549 -1.15346 -1.15176 -1.08438 -1.03970 -1.03490 -1.02728 -1.02504 -1.01734 -1.01352 -0.58832 -0.58553 -0.57913 -0.55966 -0.55650 -0.55268 -0.55110 -0.54023 -0.52346 -0.49903 -0.49343 -0.45915 -0.44163 -0.43736 -0.42175 -0.41806 -0.40604 -0.40517 -0.39888 -0.39399 -0.38468 -0.38253 -0.36974 -0.36424 -0.34847 -0.33970 -0.33751 -0.33562 -0.32961 -0.32765 -0.01628 0.00432 0.01092 0.02752 0.03710 0.05511 0.07671 0.08411 0.09433 0.10394 0.10906 0.11790 0.12497 0.13691 0.14094 0.14311 0.14994 0.15385 0.15702 0.16582 0.16919 0.17674 0.17820 0.19016 0.19683 0.19959 0.20514 0.21513 0.22333 0.22696 0.23600 0.23639 0.24206 0.24423 0.25159 0.25661 0.25896 0.26966 0.27295 0.28751 0.28978 0.29965 0.30508 0.30990 0.31501 0.32393 0.32696 0.33486 0.33974 0.34287 0.36148 0.37208 0.37717 0.39053 0.39326 0.40473 0.41572 0.42925 0.44117 0.45047 0.45676 0.46895 0.47196 0.47553 0.48582 0.49602 0.50161 0.50872 0.51622 0.53382 0.54142 0.54608 0.55397 0.55999 0.57211 0.57672 0.58476 0.58978 0.60234 0.61560 0.62616 0.63714 0.63958 0.65684 0.66602 0.66822 0.68615 0.69562 0.71074 0.71396 0.72288 0.74319 0.75251 0.77335 0.79545 0.80807 0.81445 0.81914 0.83288 0.84399 0.86467 0.87121 0.87859 0.88641 0.90028 0.90594 0.91141 0.92251 0.92518 0.93507 0.94628 0.95874 0.96145 0.96725 0.97533 0.97884 0.99065 0.99796 1.00450 1.01501 1.02415 1.03336 1.03782 1.04463 1.05377 1.06194 1.06651 1.08586 1.09304 1.10109 1.11292 1.11949 1.12443 1.13108 1.14986 1.15518 1.16027 1.16864 1.18004 1.18590 1.19430 1.19816 1.20966 1.21908 1.22367 1.23229 1.24356 1.25465 1.26368 1.27961 1.28154 1.29836 1.30153 1.31868 1.32059 1.33242 1.33735 1.34604 1.36017 1.36934 1.37724 1.38788 1.39816 1.40348 1.42353 1.44208 1.44697 1.45168 1.46629 1.46728 1.47587 1.48685 1.50023 1.51008 1.51902 1.53026 1.54808 1.55305 1.58063 1.58682 1.59050 1.60652 1.60956 1.62510 1.63682 1.64492 1.66426 1.68486 1.70569 1.71049 1.71881 1.73256 1.73827 1.76162 1.78475 1.79145 1.81561 1.83861 1.84276 1.84913 1.86995 1.88658 1.91964 1.92949 1.96821 1.98018 2.03005 2.03482 2.07246 2.12936 2.14551 2.15694 2.19485 2.20275 2.23034 2.25134 2.27293 2.30306 2.33104 2.34638 2.40465 2.43734 2.53629 2.61856 2.66569 2.66986 2.68883 2.72683 2.73255 2.75012 2.75326 2.76676 2.79845 2.80463 2.82356 2.83482 2.85207 2.87559 2.89679 2.91277 2.95208 2.96972 3.01737 3.05940 3.10888 3.14800 3.16327 3.18774 3.20062 3.20785 3.23330 3.24356 3.25534 3.27934 3.29524 3.32459 3.33274 3.33352 3.34715 3.37213 3.37745 3.38390 3.40378 3.41930 3.42695 3.42941 3.43971 3.45828 3.47175 3.48734 3.50185 3.51213 3.52843 3.54071 3.55133 3.57531 3.60024 3.61460 3.66089 3.72609 3.73515 3.75252 3.78709 3.78974 3.87814 3.90323 3.93459 3.99376 3.99629 4.01876 4.03136 4.05299 4.07078 4.11152 4.11609 4.13042 4.15642 4.18837 4.20915 4.21770 4.23981 4.24873 4.28370 4.30076 4.30577 4.31618 4.33439 4.36909 4.39838 4.60548 4.62285 4.62517 4.63224 4.63767 4.66560 4.67882 4.70501 4.71599 4.71994 4.73106 4.75118 4.75388 4.75982 4.79379 4.80295 4.81923 4.84595 4.85796 4.87962 4.89141 4.91075 4.94107 4.95080 4.96523 4.99369 5.00755 5.01346 5.03266 5.05199 5.06178 5.07505 5.08790 5.09982 5.11804 5.12001 5.12692 5.15335 5.15627 5.17523 5.19281 5.19712 5.20284 5.21829 5.22202 5.24338 5.26071 5.27356 5.28342 5.29663 5.31340 5.32351 5.34265 5.36195 5.39162 5.39699 5.41961 5.42793 5.43719 5.44785 5.45138 5.46588 5.47250 5.48662 5.50394 5.52857 5.53568 5.54264 5.55891 5.56763 5.58527 5.59449 5.59877 5.61191 5.61863 5.64071 5.66576 5.69691 5.74490 5.75940 5.76325 5.77217 5.78057 5.80002 5.81578 5.87473 5.88539 5.91497 5.97249 6.07874 6.41467 6.50324 6.53469 6.55764 6.57898 6.62502 6.65274 6.66141 6.66816 6.66990 6.68158 6.70514 6.73262 6.76340 6.79850 6.80402 6.84383 6.86232 6.88302 6.92709 6.95688 6.96400 6.96866 6.98399 6.99319 7.00389 7.01539 7.03364 7.04695 7.05816 7.07477 7.09822 7.13127 7.15882 7.18383 7.25443 7.35516 7.38856 7.40150 7.47039 7.47810 7.68547 8.04934 8.12084 14.34729 14.35152 14.36110 14.37611 14.38233 14.38372 14.39188 14.39818 14.41069 14.41405 14.42258 14.43633 14.43930 14.44923 14.45939 14.46679 14.46906 14.47704 14.48331 14.51712 14.55038 14.63974 14.65152 14.66121 14.66660 14.67685 14.71359 14.79675 14.90986 15.00363 15.04668 15.05011 15.07107 15.07316 15.08159 16.08156 19.35621 19.36539 19.37271 19.39217 19.40809 19.42049 19.42310 19.44426 19.44606 19.50365 19.51949 19.57784 19.61852 19.62874 19.72265 49.98875 49.99685 50.00486 50.00886 50.03091 50.06883 50.17695 67.00692 67.06956 67.09241 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 -0.851675 0.653056 0.551496 0.379488 -0.614853 0.344665 -0.906415 0.524602 0.230570 0.236908 -0.743246 0.386660 -0.609007 0.340979 0.239320 -0.720542 0.484175 0.243874 -0.605524 0.362758 0.231011 1.072648 -0.374581 -0.421473 -0.434892 -0.00000 -0.1960 -0.6779 -0.7153 1.0048 -57.5648 -73.0376 -56.9159 10.5464 -0.1771 -3.2228 4.9413 -10.5315 5.5902 10.5464 -0.1771 -3.2228 14.8914 -5.9613 21.7676 -14.9605 0.5744 6.9741 -1.0945 13.6286 -21.4238 -16.7558 -1311.6659 -1046.0070 -425.4695 150.2455 -76.9893 83.9436 10.2093 32.0805 -30.2538 -355.4222 -233.3654 -250.0709 -15.3756 27.9642 -3.4744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0730857 RMSD=1.715e-09 Dipole=0.1587921,0.314404,0.1794546 Quadrupole=-8.2788777,5.2762784,3.0025992,0.0367451,-7.5005859,-2.0785684 PG=C01 [X(B1F3H14O7)] 0 1.0977756548 1.4579302129 1.3962246857 0 1.5848432668 0.5264242154 1.5787845757 0 1.3958521364 1.8636691608 0.5176616329 0 2.4054196723 -1.1619381292 0.9836761124 0 -0.4206514135 2.0199170988 -2.6292633265 0 -1.1042288429 1.4617509469 -2.2160194733 0 -1.2700582979 0.7468859805 0.8273593678 0 0.1141511845 1.237391304 1.2592500524 0 -0.1826745705 1.5608194602 -3.4409097354 0 -2.1241310201 1.0503045869 1.1438145429 0 2.1031019592 -0.7689020779 1.8324648991 0 1.3584072778 -1.3490962651 2.1057501389 0 -0.1024172465 -2.3622968059 2.1714217692 0 -0.7904115544 -2.1236619968 1.5242782678 0 -0.5601818228 -2.6931213609 2.9488755551 0 1.6298822643 2.475216213 -0.9134658679 0 0.8995710504 2.2861824889 -1.55358316 0 1.8435549911 3.4081387206 -1.0064717673 0 2.3742014795 -1.7530276762 -0.702131265 0 1.4851729433 -1.4310144795 -0.9248586914 0 2.3732675314 -2.6963045715 -0.889860432 0 -1.3593642365 -0.2318511647 -0.2494756618 0 -0.0347443156 -0.4367464648 -0.7261333238 0 -1.8751908213 -1.4627703491 0.2178338623 0 -2.1545292161 0.2515016877 -1.3128004829