Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF153 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.678,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5069,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6186;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071815/Gau-34246.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071815/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF153/ #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/ CONF153 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0236 1.0609 1.0215 1.5107 1.4176 0.9589 0.9601 0.9712 1.658 1.5213 0.9598 1.4714 0.9921 0.9602 0.9698 1.6919 0.999 0.9637 1.6152 0.9865 0.9582 1.3946 1.4117 1.4017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 109.3041 106.6312 105.1282 104.2951 109.198 110.3017 118.2718 117.4544 112.2013 116.5336 111.9681 106.8269 103.7776 105.9796 111.0829 109.731 103.5788 105.0052 112.9639 117.6114 106.4168 108.1018 109.9851 110.6666 109.7247 109.6389 108.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 17 20 2 3 8 12 17 20 11 16 7 11 19 19 11 16 7 11 19 19 22 6 5 7 7 1 22 6 5 7 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0797 176.7071 177.6796 173.5717 176.83 180.6112 173.9504 188.198 179.9936 182.0572 180.5597 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 21 78.2662 -61.1797 -167.9405 52.6136 144.1931 -93.3461 -104.0758 18.385 170.0862 59.8815 57.871 -52.3337 103.7907 -127.9849 -9.9736 118.2508 -14.0068 105.7756 -134.0871 -156.0571 -36.2747 83.8626 79.92 -149.1932 -31.5142 99.3726 -56.8746 179.6366 51.8934 -71.5954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 800.9935665730 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= 1.37D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 48 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00140 0.00150 0.00298 0.00370 0.00409 0.00588 0.00833 0.01313 0.01454 0.01740 0.01984 0.02238 0.02288 0.02518 0.02938 0.03156 0.03379 0.03642 0.03776 0.04081 0.04583 0.04843 0.05589 0.06029 0.06076 0.06683 0.07461 0.07684 0.08188 0.09284 0.09835 0.10624 0.10987 0.11650 0.12275 0.12704 0.13417 0.13543 0.14518 0.15287 0.16487 0.18042 0.21456 0.23576 0.25125 0.28589 0.33528 0.37300 0.37848 0.41236 0.42193 0.44489 0.44904 0.45792 0.47722 0.50143 0.50759 0.53359 0.53744 0.55125 0.55413 0.55473 0.55652 0.55947 0.58109 0.85428 2.08643 4.66233 -1.06524180e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.91602 1.99486 1.93411 2.95088 2.72818 1.81643 1.81874 1.84499 3.18100 2.86684 1.81518 2.76531 1.87492 1.81705 1.84275 3.28638 1.87214 1.83391 3.20894 1.86076 1.81682 2.67445 2.68038 2.67150 1.90880 1.85564 1.81742 1.83402 2.00821 1.95750 2.15836 2.10597 1.96914 2.14319 1.97438 1.87679 1.84282 2.09551 2.02282 1.97947 1.76206 1.82901 1.92943 2.09426 1.85631 1.87397 1.93491 1.93454 1.90204 1.91737 1.90070 3.00527 3.00840 3.05355 3.06091 2.99241 3.08058 3.13433 3.01094 3.31265 3.16405 3.23613 3.07595 1.64428 -1.14435 -2.66803 0.82653 2.57556 -1.43518 -1.79367 0.47877 3.09701 1.18742 1.16639 -0.74320 1.77452 -2.09657 -0.30211 2.10998 -0.26624 1.80964 -2.36053 -3.08612 -1.01024 1.10277 2.28019 -1.72362 0.03867 2.31805 -1.31912 2.82666 0.52940 -1.60801 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00015 0.00012 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00005 0.00001 0.00000 0.00002 0.00004 0.00004 -0.00015 -0.00003 0.00014 -0.00003 -0.00000 0.00002 0.00002 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00010 -0.00006 -0.00004 0.00003 -0.00003 -0.00010 -0.00002 -0.00005 0.00007 -0.00000 0.00012 0.00002 0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00005 -0.00005 0.00014 0.00011 0.00004 0.00001 -0.00007 -0.00009 -0.00007 0.00010 0.00007 0.00010 0.00018 0.00016 0.00017 0.00015 -0.00019 -0.00021 -0.00019 -0.00021 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00008 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00000 0.00000 -0.00017 -0.00004 -0.00010 0.00002 0.00002 0.00017 -0.00002 -0.00000 0.00002 0.00012 -0.00015 -0.00006 0.00002 -0.00001 0.00013 0.00013 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00010 0.00011 -0.00001 -0.00012 -0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00015 0.00009 -0.00020 0.00003 -0.00027 -0.00007 -0.00031 -0.00010 -0.00022 -0.00020 -0.00014 -0.00012 -0.00008 0.00016 0.00004 0.00028 0.00009 0.00008 0.00010 0.00032 0.00031 0.00033 -0.00017 0.00012 -0.00015 0.00014 0.00019 -0.00011 0.00022 -0.00007 -0.00001 -0.00002 -0.00001 0.00003 0.00007 -0.00000 0.00000 0.00001 -0.00021 0.00012 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00010 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00012 0.00001 -0.00025 -0.00001 0.00015 0.00014 -0.00002 0.00001 0.00004 0.00002 -0.00005 -0.00006 0.00001 -0.00000 0.00010 0.00013 0.00005 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00011 0.00010 -0.00012 -0.00018 -0.00004 0.00005 -0.00007 -0.00014 -0.00003 -0.00020 0.00016 -0.00021 0.00015 -0.00025 -0.00003 -0.00027 -0.00005 -0.00025 -0.00022 -0.00019 -0.00017 0.00006 0.00027 0.00008 0.00029 0.00002 -0.00001 0.00003 0.00042 0.00038 0.00042 0.00001 0.00028 0.00001 0.00029 0.00000 -0.00032 0.00003 -0.00028 1.91601 1.99484 1.93410 2.95091 2.72825 1.81643 1.81874 1.84500 3.18079 2.86696 1.81517 2.76527 1.87495 1.81704 1.84275 3.28636 1.87214 1.83390 3.20884 1.86077 1.81682 2.67447 2.68040 2.67151 1.90882 1.85559 1.81743 1.83403 2.00809 1.95751 2.15811 2.10596 1.96929 2.14334 1.97436 1.87680 1.84286 2.09553 2.02276 1.97941 1.76206 1.82901 1.92953 2.09439 1.85636 1.87398 1.93493 1.93455 1.90199 1.91736 1.90071 3.00531 3.00839 3.05351 3.06102 2.99251 3.08046 3.13415 3.01090 3.31270 3.16398 3.23599 3.07592 1.64408 -1.14419 -2.66824 0.82668 2.57531 -1.43521 -1.79394 0.47872 3.09676 1.18720 1.16620 -0.74337 1.77458 -2.09631 -0.30203 2.11027 -0.26621 1.80963 -2.36050 -3.08571 -1.00986 1.10319 2.28020 -1.72334 0.03869 2.31834 -1.31912 2.82634 0.52944 -1.60829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.000648 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.867032e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0139 1.0556 1.0235 1.5615 1.4437 0.9612 0.9624 0.9763 1.6833 1.5171 0.9606 1.4633 0.9922 0.9615 0.9751 1.7391 0.9907 0.9705 1.6981 0.9847 0.9614 1.4153 1.4184 1.4137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 109.3664 106.3202 104.1307 105.0814 115.062 112.1566 123.665 120.6634 112.8232 122.7958 113.1238 107.5322 105.586 120.0638 115.8989 113.4154 100.9585 104.7948 110.5482 119.9921 106.3587 107.3708 110.8623 110.8408 108.9787 109.8574 108.902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 13 1 1 1 5 16 2 3 8 12 17 20 2 3 8 12 17 11 16 7 11 19 19 11 16 7 11 19 22 6 5 7 7 1 22 6 5 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.3684 174.9555 175.3772 171.4524 176.5042 179.5839 172.514 189.8009 181.2868 185.4166 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 94.2104 -65.5663 -152.8667 47.3566 147.5686 -82.2298 -102.77 27.4316 177.4453 68.0341 66.829 -42.5822 101.6726 -120.1248 -17.3097 120.8928 -15.2543 103.685 -135.2487 -176.8219 -57.8825 63.1838 130.6452 -98.7562 2.2159 132.8145 -75.5798 161.9555 30.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248109260 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:.6779,1.8077,-.8289;1.0419,2.2187,.0351;1.3822,1.1118,-1.2101;1.3216,3.6432,1.5805;.473,1.2586,3.3313;1.1433,.6641,3.676;-1.1918,.2523,-.1117;-.135,1.2476,-.5664;-.2066,.6683,2.9666;-2.0599,.587,.1244;1.5068,2.7238,1.3808;1.1346,2.1871,2.1275;-1.3968,-2.0939,-2.4593;-1.9676,-1.3251,-2.53;-1.3324,-2.2467,-1.5038;2.2314,.0528,-1.6187;1.8021,-.4554,-2.364;2.2197,-.5496,-.8666;.962,-1.3052,-3.4506;.0965,-1.626,-3.1027;1.3912,-2.0632,-3.8497;-.7582,-.8411,.7723;.6351,-.8941,.7445;-1.1996,-.5991,2.0912;-1.285,-2.0658,.3394; 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0.8448087 0.5063506 0.3651570 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= 1.25D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 5.03444010e-01 8.23083940e-01 5.90347490e-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 0.000996682 0.000962998 -0.000526862 -0.000937443 -0.001092892 -0.002537520 -0.001256747 0.001651916 0.000867592 0.000336858 0.003369310 0.001118386 0.000674019 0.002603977 -0.000829198 0.001983265 -0.002046529 0.002298142 -0.000272333 0.002792713 -0.002452358 0.000170630 -0.000554908 0.000410080 -0.003244566 -0.003638970 -0.001192843 -0.001532850 -0.000684216 0.000727225 0.000932150 -0.000072336 -0.000986570 -0.000536630 -0.000344062 0.001821013 0.001817129 -0.000190318 -0.002574955 -0.002845132 0.001842770 -0.000258953 -0.000294902 -0.000926899 0.005071403 0.000747642 0.000574823 -0.001715072 0.001043634 0.000319230 0.000629078 -0.000382988 -0.002212010 0.003324582 0.000980580 0.002075760 -0.000342720 -0.001820054 -0.001711549 0.000120054 0.001336053 -0.002537745 -0.002633450 -0.003386345 -0.000711234 0.000115440 0.010145337 0.001960480 -0.002345481 -0.001498875 0.004166051 0.006374022 -0.003155113 -0.005596361 -0.004481034 0.010145337 0.002423949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028713429078 -860.028713866302 -0.000000437225 -860.028713862719 0.000000003584 -860.028713873897 -0.000000011179 -860.028713873978 -0.000000000080 -860.028713874009 -0.000000000032 -860.028713874 6 8.574136172404e+02 -3.631694804070e+03 1.118792229006e+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) PT18734.700S Tue Apr 25 01:35:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.682585 0.484998 0.470968 0.285776 -0.585610 0.261503 -0.857671 0.471049 0.312352 0.310864 -0.708440 0.440685 -0.537268 0.241915 0.296342 -0.658477 0.460374 0.279060 -0.717155 0.424557 0.280962 0.941769 -0.422541 -0.409252 -0.384173 -0.00000 -24.64552 -24.64283 -24.64276 -19.18432 -19.15173 -19.14469 -19.14125 -19.13947 -19.13647 -19.13430 -6.85901 -1.19970 -1.15731 -1.15531 -1.09241 -1.04468 -1.03708 -1.02973 -1.02791 -1.02065 -1.01537 -0.59568 -0.58528 -0.58442 -0.56756 -0.55944 -0.55449 -0.55279 -0.54826 -0.52535 -0.50332 -0.50042 -0.46308 -0.44204 -0.43863 -0.42681 -0.42010 -0.41475 -0.40713 -0.40015 -0.39200 -0.38579 -0.38048 -0.37026 -0.36749 -0.35204 -0.34053 -0.33987 -0.33506 -0.33159 -0.33024 -0.01714 0.00158 0.01588 0.02902 0.04067 0.05683 0.06320 0.08890 0.09688 0.10006 0.10942 0.11572 0.12426 0.13418 0.13806 0.14261 0.14536 0.15750 0.16046 0.16457 0.16918 0.17663 0.18062 0.18893 0.19706 0.20358 0.21275 0.22197 0.22311 0.22599 0.23627 0.24435 0.24934 0.25245 0.25639 0.26151 0.27325 0.27649 0.28360 0.28873 0.29358 0.29690 0.30829 0.31117 0.31511 0.32539 0.33152 0.33458 0.34916 0.35553 0.36405 0.37168 0.37971 0.38345 0.39569 0.41884 0.44234 0.46017 0.47440 0.48726 0.49306 0.49381 0.50376 0.50837 0.52057 0.52359 0.53093 0.55341 0.56562 0.58291 0.58772 0.59375 0.60302 0.61965 0.62513 0.63960 0.64701 0.65661 0.67944 0.77661 0.91933 0.93653 0.94297 0.95372 0.95894 0.96804 0.97394 0.98448 0.99479 0.99857 1.00479 1.02455 1.03457 1.04067 1.04843 1.06149 1.07062 1.07834 1.09365 1.10401 1.10811 1.11480 1.18271 1.21344 1.23230 1.24395 1.25071 1.26548 1.26732 1.28055 1.29239 1.31573 1.32400 1.34718 1.35453 1.35955 1.36860 1.37477 1.37972 1.38590 1.39285 1.41075 1.41859 1.42928 1.43987 1.44813 1.46076 1.47456 1.48291 1.49717 1.52074 1.53112 1.53544 1.54745 1.55908 1.58309 1.59283 1.62624 1.64533 1.66972 1.69526 1.70379 1.70853 1.72796 1.73809 1.75212 1.78481 1.86429 1.88426 1.89547 1.99934 2.01019 2.01542 2.03020 2.04275 2.05380 2.08247 2.13122 2.18506 2.20671 2.22046 2.26570 2.26928 2.29940 2.30849 2.31436 2.37087 2.38844 2.40961 2.45492 2.47659 2.48500 2.50514 2.53379 2.60529 2.64588 2.68263 2.69217 2.70939 2.72017 2.74416 2.75970 2.83368 2.86297 3.06002 3.09274 3.10193 3.11784 3.12289 3.12841 3.13212 3.15291 3.15746 3.16292 3.16958 3.19630 3.20498 3.26954 3.27951 3.29400 3.29666 3.30408 3.31897 3.33806 3.49766 3.54730 3.66678 3.68496 3.69419 3.72066 3.72332 3.78229 3.80315 3.81208 3.82075 3.82915 3.83930 3.85373 3.86406 3.87389 3.88980 3.89436 3.90685 3.91799 3.92680 3.93196 3.95811 3.97067 4.09254 4.22485 4.25116 4.37066 4.65129 4.67438 4.93953 4.95972 4.97202 4.97657 4.98111 5.05730 5.11073 5.26619 5.33245 5.37126 5.38360 5.39731 5.40688 5.54362 5.63719 5.64363 5.64539 5.65292 5.66276 5.74722 5.77339 6.32610 6.33992 6.39717 6.42044 6.43146 6.47179 6.49361 6.64270 6.70064 14.55263 49.84760 49.86343 49.88008 49.89499 49.90759 49.92417 49.93205 66.82775 66.85224 66.87205 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 -0.662421 0.485052 0.458018 0.291790 -0.604289 0.264200 -0.814509 0.482245 0.312192 0.295957 -0.714326 0.438291 -0.622454 0.269290 0.315257 -0.663671 0.448001 0.290583 -0.698489 0.420224 0.277296 0.992843 -0.479577 -0.392756 -0.388746 -0.00000 1.05480624e-01 5.22334738e-01 6.43237498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2681 1.3276 1.6349 2.1231 -51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826 11.2496 -14.2547 3.0051 5.1261 -0.1544 -3.3826 -24.2894 -1.8915 0.2973 -1.4932 27.9282 1.1045 10.2305 -15.3008 9.0297 30.7091 -1675.0200 -1153.6577 -239.8509 82.5171 27.4293 24.3578 6.0136 -27.9707 -16.8532 -449.6233 -297.5440 -220.8155 -33.8771 23.3938 -3.6065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0287139 5.425E-9 9.664E-6 -0.6363174,1.1890193,-0.5527019,-2.564275,6.7189369,7.8557505 C01 [X(B1F3H14O7)] -0.0746752 0.7415748 -0.3771003 0.000003897 -0.000004496 -0.000006422 -0.000008139 -0.000004419 0.000002096 -0.000008055 0.000010300 0.000000761 -0.000000588 -0.000000576 0.000004275 0.000004234 0.000004102 -0.000002135 0.000004807 0.000003807 -0.000002235 -0.000005350 -0.000043922 0.000021808 0.000001197 0.000011345 -0.000002417 -0.000002419 -0.000000289 -0.000001977 0.000006795 0.000012953 -0.000002599 0.000009122 0.000017754 -0.000010272 -0.000009211 -0.000019301 0.000009495 -0.000005667 0.000002689 -0.000001748 0.000002626 -0.000003997 0.000001747 0.000001640 -0.000000592 0.000001813 0.000005063 -0.000008309 -0.000000646 -0.000004342 0.000000908 -0.000004844 0.000000383 0.000001916 -0.000002426 0.000000261 -0.000002662 0.000007405 0.000000016 0.000001324 -0.000002548 0.000000093 0.000004388 -0.000001616 -0.000016008 0.000035142 -0.000019659 0.000014815 -0.000003276 0.000003729 0.000005229 -0.000002094 0.000009124 -0.000000397 -0.000012695 -0.000000712 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:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.9291,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF153 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:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.929,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; Optimization 7H2O-BF3/ CONF153 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/CONF153/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0139 1.0556 1.0235 1.5615 1.4437 0.9612 0.9624 0.9763 1.6833 1.5171 0.9606 1.4633 0.9922 0.9615 0.9751 1.7391 0.9907 0.9705 1.6981 0.9847 0.9614 1.4153 1.4184 1.4137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 109.3664 106.3202 104.1307 105.0814 115.062 112.1566 123.665 120.6634 112.8232 122.7958 113.1238 107.5322 105.586 120.0638 115.8989 113.4154 100.9585 104.7948 110.5482 119.9921 106.3587 107.3708 110.8623 110.8408 108.9787 109.8574 108.902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 17 20 2 3 8 12 17 20 11 16 7 11 19 19 11 16 7 11 19 19 22 6 5 7 7 1 22 6 5 7 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.1892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3684 174.9555 175.3772 171.4524 176.5042 179.5839 172.514 189.8009 181.2868 185.4166 176.2391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 17 21 17 21 20 21 20 21 94.2104 -65.5663 -152.8667 47.3566 147.5686 -82.2298 -102.77 27.4316 177.4453 68.0341 66.829 -42.5822 101.6726 -120.1248 -17.3097 120.8928 -15.2543 103.685 -135.2487 -176.8219 -57.8825 63.1838 130.6452 -98.7562 2.2159 132.8145 -75.5798 161.9555 30.3326 -92.1321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00077 0.00098 0.00208 0.00228 0.00259 0.00409 0.00441 0.00544 0.00845 0.01052 0.01167 0.01408 0.01527 0.01662 0.01853 0.01931 0.02083 0.02151 0.02272 0.02510 0.02632 0.02764 0.02818 0.02957 0.03137 0.03451 0.03756 0.04038 0.04362 0.04511 0.05273 0.05810 0.05975 0.06417 0.06674 0.07204 0.07739 0.08305 0.08981 0.10181 0.11383 0.12389 0.15271 0.17585 0.18588 0.20496 0.21104 0.27972 0.29654 0.31587 0.36106 0.37271 0.38401 0.39445 0.43830 0.44557 0.46526 0.47270 0.47907 0.50531 0.53941 0.54213 0.54229 0.54333 0.54420 0.75045 2.01450 3.49347 Angle between quadratic step and forces= 76.53 degrees. 1 2 0.00054308 0.00000050 0.00000024 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.91602 1.99486 1.93411 2.95088 2.72818 1.81643 1.81874 1.84499 3.18100 2.86684 1.81518 2.76531 1.87492 1.81705 1.84275 3.28638 1.87214 1.83391 3.20894 1.86076 1.81682 2.67445 2.68038 2.67150 1.90880 1.85564 1.81742 1.83402 2.00821 1.95750 2.15836 2.10597 1.96914 2.14319 1.97438 1.87679 1.84282 2.09551 2.02282 1.97947 1.76206 1.82901 1.92943 2.09426 1.85631 1.87397 1.93491 1.93454 1.90204 1.91737 1.90070 3.00527 3.00840 3.05355 3.06091 2.99241 3.08058 3.13433 3.01094 3.31265 3.16405 3.23613 3.07595 1.64428 -1.14435 -2.66803 0.82653 2.57556 -1.43518 -1.79367 0.47877 3.09701 1.18742 1.16639 -0.74320 1.77452 -2.09657 -0.30211 2.10998 -0.26624 1.80964 -2.36053 -3.08612 -1.01024 1.10277 2.28019 -1.72362 0.03867 2.31805 -1.31912 2.82666 0.52940 -1.60801 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00006 -0.00008 0.00012 -0.00000 0.00000 0.00001 -0.00055 0.00041 -0.00000 -0.00015 0.00009 -0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00032 -0.00001 -0.00001 0.00009 0.00006 0.00002 -0.00003 -0.00006 -0.00003 -0.00000 -0.00047 -0.00007 -0.00063 -0.00005 0.00013 0.00033 -0.00017 -0.00003 0.00005 0.00033 -0.00006 -0.00019 0.00000 0.00000 0.00030 0.00016 0.00008 0.00002 0.00002 0.00009 -0.00006 -0.00007 -0.00000 0.00002 0.00000 -0.00007 0.00036 0.00004 -0.00018 -0.00019 -0.00005 0.00005 -0.00008 -0.00018 -0.00010 -0.00162 0.00033 -0.00171 0.00024 0.00017 0.00033 0.00008 0.00024 -0.00026 -0.00020 -0.00016 -0.00010 -0.00087 -0.00052 -0.00055 -0.00020 -0.00007 -0.00011 -0.00004 0.00177 0.00172 0.00179 -0.00031 0.00014 -0.00062 -0.00017 0.00027 -0.00029 0.00026 -0.00031 0.00003 -0.00002 -0.00006 -0.00008 0.00012 -0.00000 0.00000 0.00001 -0.00055 0.00041 -0.00000 -0.00015 0.00009 -0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00032 -0.00001 -0.00001 0.00009 0.00006 0.00002 -0.00003 -0.00006 -0.00003 -0.00000 -0.00047 -0.00007 -0.00063 -0.00005 0.00013 0.00033 -0.00017 -0.00003 0.00005 0.00033 -0.00006 -0.00019 0.00000 0.00000 0.00030 0.00016 0.00008 0.00002 0.00002 0.00009 -0.00006 -0.00007 -0.00000 0.00002 0.00000 -0.00007 0.00036 0.00004 -0.00018 -0.00019 -0.00005 0.00005 -0.00008 -0.00018 -0.00010 -0.00162 0.00033 -0.00171 0.00024 0.00017 0.00033 0.00008 0.00024 -0.00026 -0.00020 -0.00016 -0.00010 -0.00087 -0.00052 -0.00055 -0.00020 -0.00007 -0.00011 -0.00004 0.00177 0.00172 0.00179 -0.00031 0.00014 -0.00062 -0.00017 0.00027 -0.00029 0.00026 -0.00031 1.91605 1.99484 1.93405 2.95080 2.72830 1.81643 1.81874 1.84500 3.18045 2.86725 1.81517 2.76516 1.87501 1.81704 1.84275 3.28635 1.87216 1.83390 3.20862 1.86076 1.81682 2.67455 2.68044 2.67153 1.90877 1.85558 1.81739 1.83401 2.00774 1.95743 2.15773 2.10593 1.96926 2.14352 1.97421 1.87677 1.84287 2.09584 2.02276 1.97928 1.76206 1.82902 1.92973 2.09441 1.85639 1.87399 1.93494 1.93463 1.90198 1.91730 1.90070 3.00529 3.00840 3.05348 3.06127 2.99245 3.08040 3.13414 3.01089 3.31270 3.16397 3.23595 3.07585 1.64266 -1.14402 -2.66973 0.82677 2.57573 -1.43485 -1.79359 0.47901 3.09675 1.18722 1.16623 -0.74330 1.77366 -2.09709 -0.30266 2.10978 -0.26631 1.80953 -2.36058 -3.08436 -1.00852 1.10456 2.27988 -1.72348 0.03806 2.31788 -1.31885 2.82636 0.52966 -1.60832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.002378 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.026146e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.4843788496 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) -0.0241348997 0.000000 1.013915 0.000000 1.055633 1.688858 0.000000 3.217684 2.233459 3.860414 0.000000 4.215928 3.529165 4.522042 3.133100 0.000000 4.731071 4.067595 4.844507 3.742503 0.962436 0.000000 2.529505 2.962563 2.884541 4.585853 3.940489 4.509710 0.000000 1.023487 1.630572 1.639947 3.619292 3.967014 4.544156 1.517068 0.000000 4.096244 3.611134 4.397945 3.697015 0.976326 1.538985 3.262271 3.624713 0.000000 3.211671 3.621851 3.719040 5.031325 4.405132 5.068537 0.960552 2.199939 3.666454 0.000000 2.569731 1.561540 3.074200 0.961214 2.673290 3.205935 3.931995 2.960195 3.150544 4.512158 0.000000 3.055479 2.153992 3.487173 1.575722 1.683315 2.265472 3.767426 3.160257 2.241962 4.328740 0.992163 0.000000 5.154059 5.932948 4.698294 7.974727 6.992923 7.144332 3.846657 4.550862 6.261803 4.193388 7.137610 7.017179 0.000000 5.618623 6.442552 5.291024 8.478184 7.563620 7.796374 4.135603 4.946706 6.781913 4.276018 7.693751 7.587970 0.961540 0.000000 4.809243 5.484360 4.448379 7.397441 6.170120 6.329503 3.180459 4.095701 5.393504 3.530851 6.564346 6.340810 0.975141 1.542502 0.000000 2.488843 2.974026 1.443690 4.957556 5.099416 5.169354 3.643222 2.830509 4.948882 4.557179 4.079570 4.336456 4.248888 5.013293 4.130176 0.000000 3.027816 3.717194 2.049992 5.821346 5.900527 5.988721 3.847530 3.222939 5.634570 4.690005 4.963885 5.215967 3.613959 4.355183 3.702779 0.990694 0.000000 2.773788 3.118503 1.886454 4.963422 4.515438 4.499308 3.321333 2.847770 4.290277 4.271340 4.023272 4.052913 3.954263 4.785230 3.664777 0.970462 1.553798 0.000000 4.281926 5.133290 3.486343 7.327067 7.235425 7.349036 4.484532 4.238843 6.805714 5.139340 6.492843 6.701290 2.721319 3.327304 3.244872 2.679234 1.698099 2.994309 0.000000 4.464075 5.317636 3.786064 7.497670 7.079491 7.210816 4.095547 4.190365 6.533536 4.666598 6.650801 6.739527 1.739077 2.371574 2.335963 3.110977 2.242074 3.162008 0.984673 0.000000 5.157745 5.967921 4.293867 8.127005 7.970845 8.000990 5.392176 5.164360 7.560527 6.054233 7.274759 7.475332 3.150335 3.756788 3.793351 3.291689 2.332396 3.583554 0.961422 1.557941 0.000000 3.439933 3.674037 3.479996 5.080114 3.497020 3.821275 1.463340 2.589830 2.674030 2.038251 4.311929 3.864534 3.641930 4.109803 2.765169 3.776640 4.027890 3.106242 4.678995 4.174748 5.456566 0.000000 3.175802 3.321001 2.861304 4.804648 3.317114 3.372335 2.319686 2.683207 2.774018 3.177566 3.900251 3.508433 3.816439 4.536136 3.095034 2.777743 3.200028 1.933405 4.180309 3.888548 4.860207 1.415260 0.000000 4.243563 4.175221 4.471659 4.971203 2.747475 3.127754 2.373089 3.434737 1.778307 2.602560 4.338052 3.639124 4.929810 5.328613 3.992803 4.899877 5.305753 4.177795 6.080633 5.583565 6.842039 1.418397 2.306618 0.000000 4.538046 4.947339 4.436937 6.483994 4.775951 4.989652 2.368945 3.661261 3.894429 2.635222 5.707334 5.271336 2.759038 3.125167 1.788017 4.452644 4.416914 3.773279 4.573304 3.829231 5.242532 1.413699 2.315327 2.304249 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:.6492,1.8809,1.117;1.6143,1.9233,.809;.0126,2.1072,.3058;3.8442,2.0424,.772;3.434,-.6321,-.8077;3.3976,-.669,-1.7687;.128,-.5846,1.3361;.4551,.8967,1.3199;2.7395,-1.2471,-.5033;.1831,-1.1335,2.1225;3.0702,1.7915,.2602;3.2548,.9053,-.1459;-3.4889,-1.0187,.1007;-3.8983,-1.4103,.8776;-2.6254,-1.4622,.008;-.835,2.1567,-.8618;-1.8004,2.0869,-.6507;-.6127,1.3132,-1.287;-3.4009,1.6774,-.2579;-3.4817,.7083,-.1033;-4.118,1.9176,-.8516;.1366,-1.3644,.0979;.1265,-.4467,-.9795;1.3053,-2.1635,.0122;-.9985,-2.2038,.0243; 0.8448087 0.5063506 0.3651570 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= 1.25D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028713873988 -860.028713874 1 8.574136128493e+02 -3.631694787432e+03 1.118792216759e+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= 3.52D+01 9.38D-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= 2.34D+00 1.51D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.01D-02 1.20D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.23D-05 8.07D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.50D-07 3.04D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.52D-10 1.65D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.09D-13 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.064 0.835 75.887 -0.038 -1.033 66.768 90.477 0.636 88.521 0.263 -1.931 84.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3884S Tue Apr 25 01:45:24 2023 -24.64552 -24.64283 -24.64276 -19.18432 -19.15173 -19.14469 -19.14125 -19.13947 -19.13647 -19.13430 -6.85901 -1.19970 -1.15731 -1.15531 -1.09241 -1.04468 -1.03708 -1.02973 -1.02791 -1.02065 -1.01537 -0.59568 -0.58528 -0.58442 -0.56756 -0.55944 -0.55449 -0.55279 -0.54826 -0.52535 -0.50332 -0.50042 -0.46308 -0.44204 -0.43863 -0.42681 -0.42010 -0.41475 -0.40713 -0.40015 -0.39200 -0.38579 -0.38048 -0.37026 -0.36749 -0.35204 -0.34053 -0.33987 -0.33506 -0.33159 -0.33024 -0.01714 0.00158 0.01588 0.02902 0.04067 0.05683 0.06320 0.08890 0.09688 0.10006 0.10942 0.11572 0.12426 0.13418 0.13806 0.14261 0.14536 0.15750 0.16046 0.16457 0.16918 0.17663 0.18062 0.18893 0.19706 0.20358 0.21275 0.22197 0.22311 0.22599 0.23627 0.24435 0.24934 0.25245 0.25639 0.26151 0.27325 0.27649 0.28360 0.28873 0.29358 0.29690 0.30829 0.31117 0.31511 0.32539 0.33152 0.33458 0.34916 0.35553 0.36405 0.37168 0.37971 0.38345 0.39569 0.41884 0.44234 0.46017 0.47440 0.48726 0.49306 0.49381 0.50376 0.50837 0.52057 0.52359 0.53093 0.55341 0.56562 0.58291 0.58772 0.59375 0.60302 0.61965 0.62513 0.63960 0.64701 0.65661 0.67944 0.77661 0.91933 0.93653 0.94297 0.95372 0.95894 0.96804 0.97394 0.98448 0.99479 0.99857 1.00479 1.02455 1.03457 1.04067 1.04843 1.06149 1.07062 1.07834 1.09365 1.10401 1.10811 1.11480 1.18271 1.21344 1.23230 1.24395 1.25071 1.26548 1.26732 1.28055 1.29239 1.31573 1.32400 1.34718 1.35453 1.35955 1.36860 1.37477 1.37972 1.38590 1.39285 1.41075 1.41859 1.42928 1.43987 1.44813 1.46076 1.47456 1.48291 1.49717 1.52074 1.53112 1.53544 1.54745 1.55908 1.58309 1.59283 1.62624 1.64533 1.66972 1.69526 1.70379 1.70853 1.72796 1.73809 1.75212 1.78481 1.86429 1.88426 1.89547 1.99934 2.01019 2.01542 2.03020 2.04275 2.05380 2.08247 2.13122 2.18506 2.20671 2.22046 2.26570 2.26928 2.29940 2.30849 2.31436 2.37087 2.38844 2.40961 2.45492 2.47659 2.48500 2.50514 2.53379 2.60529 2.64588 2.68263 2.69217 2.70939 2.72017 2.74416 2.75970 2.83368 2.86297 3.06002 3.09274 3.10193 3.11784 3.12289 3.12841 3.13212 3.15291 3.15746 3.16292 3.16958 3.19630 3.20498 3.26954 3.27951 3.29400 3.29666 3.30408 3.31897 3.33806 3.49766 3.54730 3.66678 3.68496 3.69419 3.72066 3.72332 3.78229 3.80316 3.81208 3.82075 3.82915 3.83930 3.85373 3.86406 3.87389 3.88980 3.89436 3.90685 3.91799 3.92680 3.93196 3.95811 3.97067 4.09254 4.22485 4.25116 4.37066 4.65129 4.67438 4.93953 4.95972 4.97202 4.97657 4.98111 5.05730 5.11073 5.26619 5.33245 5.37126 5.38360 5.39731 5.40688 5.54362 5.63719 5.64363 5.64539 5.65292 5.66276 5.74722 5.77339 6.32610 6.33992 6.39717 6.42044 6.43146 6.47179 6.49361 6.64270 6.70064 14.55263 49.84760 49.86343 49.88008 49.89499 49.90759 49.92417 49.93205 66.82775 66.85224 66.87205 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 -0.662421 0.485052 0.458018 0.291790 -0.604289 0.264200 -0.814509 0.482245 0.312192 0.295956 -0.714326 0.438291 -0.622454 0.269290 0.315257 -0.663671 0.448001 0.290583 -0.698489 0.420224 0.277296 0.992843 -0.479577 -0.392756 -0.388745 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 0.762894 -0.027897 -0.518552 0.015755 -0.037907 0.074912 -0.000970 0.992843 -0.479577 -0.392756 -0.388745 0.00000 1.05480454e-01 5.22335028e-01 6.43237085e-01 8.30636291e+01 8.34781670e-01 7.58867399e+01 -3.83617266e-02 -1.03326822e+00 6.67676546e+01 -2.9932 -0.0003 0.0007 0.0008 1.8986 3.3427 24.7399 32.7795 40.3720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7375 32.7767 40.3689 46.1852 61.5649 67.5204 75.7645 88.6922 117.0608 137.6873 162.0186 179.6069 187.7334 218.7862 223.6757 237.2667 254.8137 263.6250 282.6777 289.1320 298.8765 347.6131 358.2486 387.8287 396.0612 406.4087 411.9967 443.4478 492.0692 502.1301 516.6083 531.2544 545.9578 646.1018 654.6763 693.4592 751.4683 785.4756 869.7591 889.8824 951.6649 978.0523 1008.1820 1025.8045 1033.0364 1100.3015 1190.8530 1486.3799 1645.7383 1646.6391 1669.5534 1674.1650 1714.3825 1742.7411 1786.7903 2242.0038 2750.1029 2967.3864 3297.4546 3324.5407 3445.6283 3616.7213 3638.6586 3741.3688 3875.8811 3884.8398 3886.9770 3888.0441 3888.7902 5.3132 4.8147 10.0003 6.3908 6.6923 7.1880 5.9431 6.5250 6.7308 5.2074 6.3016 1.1591 6.2202 1.1154 1.5354 2.4434 4.9583 4.8907 1.2440 2.7107 1.6605 4.7677 2.8870 5.7795 1.1727 1.2153 6.2280 1.0507 6.7195 6.2251 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.9291,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.929,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.4843788496 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) -0.0241348997 0.000000 1.013915 0.000000 1.055633 1.688858 0.000000 3.217684 2.233459 3.860414 0.000000 4.215928 3.529165 4.522042 3.133100 0.000000 4.731071 4.067595 4.844507 3.742503 0.962436 0.000000 2.529505 2.962563 2.884541 4.585853 3.940489 4.509710 0.000000 1.023487 1.630572 1.639947 3.619292 3.967014 4.544156 1.517068 0.000000 4.096244 3.611134 4.397945 3.697015 0.976326 1.538985 3.262271 3.624713 0.000000 3.211671 3.621851 3.719040 5.031325 4.405132 5.068537 0.960552 2.199939 3.666454 0.000000 2.569731 1.561540 3.074200 0.961214 2.673290 3.205935 3.931995 2.960195 3.150544 4.512158 0.000000 3.055479 2.153992 3.487173 1.575722 1.683315 2.265472 3.767426 3.160257 2.241962 4.328740 0.992163 0.000000 5.154059 5.932948 4.698294 7.974727 6.992923 7.144332 3.846657 4.550862 6.261803 4.193388 7.137610 7.017179 0.000000 5.618623 6.442552 5.291024 8.478184 7.563620 7.796374 4.135603 4.946706 6.781913 4.276018 7.693751 7.587970 0.961540 0.000000 4.809243 5.484360 4.448379 7.397441 6.170120 6.329503 3.180459 4.095701 5.393504 3.530851 6.564346 6.340810 0.975141 1.542502 0.000000 2.488843 2.974026 1.443690 4.957556 5.099416 5.169354 3.643222 2.830509 4.948882 4.557179 4.079570 4.336456 4.248888 5.013293 4.130176 0.000000 3.027816 3.717194 2.049992 5.821346 5.900527 5.988721 3.847530 3.222939 5.634570 4.690005 4.963885 5.215967 3.613959 4.355183 3.702779 0.990694 0.000000 2.773788 3.118503 1.886454 4.963422 4.515438 4.499308 3.321333 2.847770 4.290277 4.271340 4.023272 4.052913 3.954263 4.785230 3.664777 0.970462 1.553798 0.000000 4.281926 5.133290 3.486343 7.327067 7.235425 7.349036 4.484532 4.238843 6.805714 5.139340 6.492843 6.701290 2.721319 3.327304 3.244872 2.679234 1.698099 2.994309 0.000000 4.464075 5.317636 3.786064 7.497670 7.079491 7.210816 4.095547 4.190365 6.533536 4.666598 6.650801 6.739527 1.739077 2.371574 2.335963 3.110977 2.242074 3.162008 0.984673 0.000000 5.157745 5.967921 4.293867 8.127005 7.970845 8.000990 5.392176 5.164360 7.560527 6.054233 7.274759 7.475332 3.150335 3.756788 3.793351 3.291689 2.332396 3.583554 0.961422 1.557941 0.000000 3.439933 3.674037 3.479996 5.080114 3.497020 3.821275 1.463340 2.589830 2.674030 2.038251 4.311929 3.864534 3.641930 4.109803 2.765169 3.776640 4.027890 3.106242 4.678995 4.174748 5.456566 0.000000 3.175802 3.321001 2.861304 4.804648 3.317114 3.372335 2.319686 2.683207 2.774018 3.177566 3.900251 3.508433 3.816439 4.536136 3.095034 2.777743 3.200028 1.933405 4.180309 3.888548 4.860207 1.415260 0.000000 4.243563 4.175221 4.471659 4.971203 2.747475 3.127754 2.373089 3.434737 1.778307 2.602560 4.338052 3.639124 4.929810 5.328613 3.992803 4.899877 5.305753 4.177795 6.080633 5.583565 6.842039 1.418397 2.306618 0.000000 4.538046 4.947339 4.436937 6.483994 4.775951 4.989652 2.368945 3.661261 3.894429 2.635222 5.707334 5.271336 2.759038 3.125167 1.788017 4.452644 4.416914 3.773279 4.573304 3.829231 5.242532 1.413699 2.315327 2.304249 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:.6492,1.8809,1.117;1.6143,1.9233,.809;.0126,2.1072,.3058;3.8442,2.0424,.772;3.434,-.6321,-.8077;3.3976,-.669,-1.7687;.128,-.5846,1.3361;.4551,.8967,1.3199;2.7395,-1.2471,-.5033;.1831,-1.1335,2.1225;3.0702,1.7915,.2602;3.2548,.9053,-.1459;-3.4889,-1.0187,.1007;-3.8983,-1.4103,.8776;-2.6254,-1.4622,.008;-.835,2.1567,-.8618;-1.8004,2.0869,-.6507;-.6127,1.3132,-1.287;-3.4009,1.6774,-.2579;-3.4817,.7083,-.1033;-4.118,1.9176,-.8516;.1366,-1.3644,.0979;.1265,-.4467,-.9795;1.3053,-2.1635,.0122;-.9985,-2.2038,.0243; 0.8448087 0.5063506 0.3651570 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= 1.25D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028713873983 -860.028713874 1 8.574136189064e+02 -3.631694789835e+03 1.118792213104e+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. PT75.200S Tue Apr 25 01:45:37 2023 -24.64552 -24.64283 -24.64276 -19.18432 -19.15173 -19.14469 -19.14125 -19.13947 -19.13647 -19.13430 -6.85901 -1.19970 -1.15731 -1.15531 -1.09241 -1.04468 -1.03708 -1.02973 -1.02791 -1.02065 -1.01537 -0.59568 -0.58528 -0.58442 -0.56756 -0.55944 -0.55449 -0.55279 -0.54826 -0.52535 -0.50332 -0.50042 -0.46308 -0.44204 -0.43863 -0.42681 -0.42010 -0.41475 -0.40713 -0.40015 -0.39200 -0.38579 -0.38048 -0.37026 -0.36749 -0.35204 -0.34053 -0.33987 -0.33506 -0.33159 -0.33024 -0.01714 0.00158 0.01588 0.02902 0.04067 0.05683 0.06320 0.08890 0.09688 0.10006 0.10942 0.11572 0.12426 0.13418 0.13806 0.14261 0.14536 0.15750 0.16046 0.16457 0.16918 0.17663 0.18062 0.18893 0.19706 0.20358 0.21275 0.22197 0.22311 0.22599 0.23627 0.24435 0.24934 0.25245 0.25639 0.26151 0.27325 0.27649 0.28360 0.28873 0.29358 0.29690 0.30829 0.31117 0.31511 0.32539 0.33152 0.33458 0.34916 0.35553 0.36405 0.37168 0.37971 0.38345 0.39569 0.41884 0.44234 0.46017 0.47440 0.48726 0.49306 0.49381 0.50376 0.50837 0.52057 0.52359 0.53093 0.55341 0.56562 0.58291 0.58772 0.59375 0.60302 0.61965 0.62513 0.63960 0.64701 0.65661 0.67944 0.77661 0.91933 0.93653 0.94297 0.95372 0.95894 0.96804 0.97394 0.98448 0.99479 0.99857 1.00479 1.02455 1.03457 1.04067 1.04843 1.06149 1.07062 1.07834 1.09365 1.10401 1.10811 1.11480 1.18271 1.21344 1.23230 1.24395 1.25071 1.26548 1.26732 1.28055 1.29239 1.31573 1.32400 1.34718 1.35453 1.35955 1.36860 1.37477 1.37972 1.38590 1.39285 1.41075 1.41859 1.42928 1.43987 1.44813 1.46076 1.47456 1.48291 1.49717 1.52074 1.53112 1.53544 1.54745 1.55908 1.58309 1.59283 1.62624 1.64533 1.66972 1.69526 1.70379 1.70853 1.72796 1.73809 1.75212 1.78481 1.86429 1.88426 1.89547 1.99934 2.01019 2.01542 2.03020 2.04275 2.05380 2.08247 2.13122 2.18506 2.20671 2.22046 2.26570 2.26928 2.29940 2.30849 2.31436 2.37087 2.38844 2.40961 2.45492 2.47659 2.48500 2.50514 2.53379 2.60529 2.64588 2.68263 2.69217 2.70939 2.72017 2.74416 2.75970 2.83368 2.86297 3.06002 3.09274 3.10193 3.11784 3.12289 3.12841 3.13212 3.15291 3.15746 3.16292 3.16958 3.19630 3.20498 3.26954 3.27951 3.29400 3.29666 3.30408 3.31897 3.33806 3.49766 3.54730 3.66678 3.68496 3.69419 3.72066 3.72332 3.78229 3.80315 3.81208 3.82075 3.82915 3.83930 3.85373 3.86406 3.87389 3.88980 3.89436 3.90685 3.91799 3.92680 3.93196 3.95811 3.97067 4.09254 4.22485 4.25116 4.37066 4.65129 4.67438 4.93953 4.95972 4.97202 4.97657 4.98111 5.05730 5.11073 5.26619 5.33245 5.37126 5.38360 5.39731 5.40688 5.54362 5.63719 5.64363 5.64539 5.65292 5.66276 5.74722 5.77339 6.32610 6.33992 6.39717 6.42044 6.43146 6.47179 6.49361 6.64270 6.70064 14.55263 49.84760 49.86343 49.88008 49.89499 49.90759 49.92417 49.93205 66.82775 66.85224 66.87205 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 -0.662421 0.485052 0.458018 0.291790 -0.604289 0.264200 -0.814509 0.482245 0.312192 0.295957 -0.714327 0.438291 -0.622454 0.269290 0.315257 -0.663672 0.448001 0.290583 -0.698489 0.420223 0.277296 0.992843 -0.479577 -0.392756 -0.388746 -0.00000 0.2681 1.3276 1.6349 2.1231 -51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826 11.2496 -14.2547 3.0051 5.1261 -0.1544 -3.3826 -24.2894 -1.8915 0.2973 -1.4932 27.9282 1.1045 10.2305 -15.3008 9.0297 30.7091 -1675.0200 -1153.6577 -239.8509 82.5171 27.4293 24.3578 6.0136 -27.9707 -16.8532 -449.6233 -297.5440 -220.8154 -33.8771 23.3938 -3.6065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0287139 RMSD=2.272e-09 Dipole=-0.0746753,0.7415751,-0.3771002 Quadrupole=-0.6363182,1.1890184,-0.5527002,-2.5642758,6.7189359,7.85575 PG=C01 [X(B1F3H14O7)] 0 0.7075301288 2.0071899318 -0.7846820981 0 1.0885974055 2.383427979 0.0762806944 0 1.3474913431 1.2512240152 -1.1498220459 0 1.5086307243 3.6904847875 1.8379595725 0 0.7020799675 1.0513520066 3.3214592639 0 1.348078887 0.4033594759 3.6199130233 0 -1.2358023149 0.5526864223 -0.0731540675 0 -0.1475888245 1.5075263151 -0.5265490077 0 -0.0372727904 0.5254868989 2.960853519 0 -2.1639863353 0.7927091928 -0.0138002187 0 1.5864460965 2.7947600123 1.4980265023 0 1.2812932043 2.1766910031 2.2116514964 0 -1.1724860124 -2.5134784845 -2.3950920014 0 -2.0493239387 -2.4607790188 -2.786163773 0 -1.2954223727 -2.3144342286 -1.4484308477 0 2.0860317911 0.056810085 -1.4847461125 0 1.7541363187 -0.3952710132 -2.3014119032 0 1.829314606 -0.5294681877 -0.7552460639 0 0.9691987097 -1.2721627818 -3.5255330768 0 0.1744132533 -1.7299977167 -3.1673661566 0 1.4544679599 -1.9290504067 -4.0328244896 0 -0.9053954672 -0.6358112201 0.7140366896 0 0.4907480118 -0.8402819571 0.6047872938 0 -1.2383068174 -0.445791374 2.079654983 0 -1.596235717 -1.7692721521 0.2276702423 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=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:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.929,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 795.4843788496 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) -0.0241348997 0.000000 1.013915 0.000000 1.055633 1.688858 0.000000 3.217684 2.233459 3.860414 0.000000 4.215928 3.529165 4.522042 3.133100 0.000000 4.731071 4.067595 4.844507 3.742503 0.962436 0.000000 2.529505 2.962563 2.884541 4.585853 3.940489 4.509710 0.000000 1.023487 1.630572 1.639947 3.619292 3.967014 4.544156 1.517068 0.000000 4.096244 3.611134 4.397945 3.697015 0.976326 1.538985 3.262271 3.624713 0.000000 3.211671 3.621851 3.719040 5.031325 4.405132 5.068537 0.960552 2.199939 3.666454 0.000000 2.569731 1.561540 3.074200 0.961214 2.673290 3.205935 3.931995 2.960195 3.150544 4.512158 0.000000 3.055479 2.153992 3.487173 1.575722 1.683315 2.265472 3.767426 3.160257 2.241962 4.328740 0.992163 0.000000 5.154059 5.932948 4.698294 7.974727 6.992923 7.144332 3.846657 4.550862 6.261803 4.193388 7.137610 7.017179 0.000000 5.618623 6.442552 5.291024 8.478184 7.563620 7.796374 4.135603 4.946706 6.781913 4.276018 7.693751 7.587970 0.961540 0.000000 4.809243 5.484360 4.448379 7.397441 6.170120 6.329503 3.180459 4.095701 5.393504 3.530851 6.564346 6.340810 0.975141 1.542502 0.000000 2.488843 2.974026 1.443690 4.957556 5.099416 5.169354 3.643222 2.830509 4.948882 4.557179 4.079570 4.336456 4.248888 5.013293 4.130176 0.000000 3.027816 3.717194 2.049992 5.821346 5.900527 5.988721 3.847530 3.222939 5.634570 4.690005 4.963885 5.215967 3.613959 4.355183 3.702779 0.990694 0.000000 2.773788 3.118503 1.886454 4.963422 4.515438 4.499308 3.321333 2.847770 4.290277 4.271340 4.023272 4.052913 3.954263 4.785230 3.664777 0.970462 1.553798 0.000000 4.281926 5.133290 3.486343 7.327067 7.235425 7.349036 4.484532 4.238843 6.805714 5.139340 6.492843 6.701290 2.721319 3.327304 3.244872 2.679234 1.698099 2.994309 0.000000 4.464075 5.317636 3.786064 7.497670 7.079491 7.210816 4.095547 4.190365 6.533536 4.666598 6.650801 6.739527 1.739077 2.371574 2.335963 3.110977 2.242074 3.162008 0.984673 0.000000 5.157745 5.967921 4.293867 8.127005 7.970845 8.000990 5.392176 5.164360 7.560527 6.054233 7.274759 7.475332 3.150335 3.756788 3.793351 3.291689 2.332396 3.583554 0.961422 1.557941 0.000000 3.439933 3.674037 3.479996 5.080114 3.497020 3.821275 1.463340 2.589830 2.674030 2.038251 4.311929 3.864534 3.641930 4.109803 2.765169 3.776640 4.027890 3.106242 4.678995 4.174748 5.456566 0.000000 3.175802 3.321001 2.861304 4.804648 3.317114 3.372335 2.319686 2.683207 2.774018 3.177566 3.900251 3.508433 3.816439 4.536136 3.095034 2.777743 3.200028 1.933405 4.180309 3.888548 4.860207 1.415260 0.000000 4.243563 4.175221 4.471659 4.971203 2.747475 3.127754 2.373089 3.434737 1.778307 2.602560 4.338052 3.639124 4.929810 5.328613 3.992803 4.899877 5.305753 4.177795 6.080633 5.583565 6.842039 1.418397 2.306618 0.000000 4.538046 4.947339 4.436937 6.483994 4.775951 4.989652 2.368945 3.661261 3.894429 2.635222 5.707334 5.271336 2.759038 3.125167 1.788017 4.452644 4.416914 3.773279 4.573304 3.829231 5.242532 1.413699 2.315327 2.304249 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:.6492,1.8809,1.117;1.6143,1.9233,.809;.0126,2.1072,.3058;3.8442,2.0424,.772;3.434,-.6321,-.8077;3.3976,-.669,-1.7687;.128,-.5846,1.3361;.4551,.8967,1.3199;2.7395,-1.2471,-.5033;.1831,-1.1335,2.1225;3.0702,1.7915,.2602;3.2548,.9053,-.1459;-3.4889,-1.0187,.1007;-3.8983,-1.4103,.8776;-2.6254,-1.4622,.008;-.835,2.1567,-.8618;-1.8004,2.0869,-.6507;-.6127,1.3132,-1.287;-3.4009,1.6774,-.2579;-3.4817,.7083,-.1033;-4.118,1.9176,-.8516;.1366,-1.3644,.0979;.1265,-.4467,-.9795;1.3053,-2.1635,.0122;-.9985,-2.2038,.0243; 0.8448087 0.5063506 0.3651570 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= 1.25D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028713873982 -860.028713874 1 8.574136189064e+02 -3.631694789835e+03 1.118792213104e+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 7.5838 163.49 0.0234 0.000 50 52 0.67045 50 54 -0.14892 -859.750015792 2 Singlet-A 7.7406 160.17 0.0389 0.000 49 52 -0.31624 49 53 0.19441 51 52 0.51324 51 53 -0.21677 51 54 0.14748 3 Singlet-A 7.8094 158.76 0.0356 0.000 49 52 0.50308 49 53 -0.25824 51 52 0.34670 51 53 -0.11774 51 54 0.12492 4 Singlet-A 7.9115 156.71 0.0533 0.000 47 52 0.45499 47 53 0.25699 48 52 0.40254 48 53 0.20438 5 Singlet-A 8.0376 154.25 0.0096 0.000 46 52 -0.14487 46 53 -0.13374 47 52 -0.43272 48 52 0.49545 6 Singlet-A 8.2299 150.65 0.0588 0.000 46 52 0.58177 46 53 0.24416 46 55 0.12312 47 52 -0.10566 48 52 0.17055 48 53 -0.13160 7 Singlet-A 8.3481 148.52 0.0091 0.000 51 52 0.32683 51 53 0.51017 51 54 -0.29143 51 57 -0.13905 8 Singlet-A 8.3760 148.02 0.0039 0.000 50 52 0.12088 50 53 0.66183 50 54 0.13862 9 Singlet-A 8.4486 146.75 0.0120 0.000 49 52 0.35430 49 53 0.54810 49 54 -0.12729 49 56 -0.12184 50 54 -0.11389 10 Singlet-A 8.5662 144.74 0.0115 0.000 47 52 -0.28104 47 53 0.42463 47 54 0.13432 47 55 -0.10897 48 52 -0.21217 48 53 0.35362 48 54 0.10839 11 Singlet-A 8.5997 144.17 0.0050 0.000 45 52 0.17310 49 53 0.10033 49 54 -0.11281 50 52 0.14221 50 53 -0.15277 50 54 0.61748 12 Singlet-A 8.6525 143.29 0.0158 0.000 45 52 0.56584 48 53 0.20493 50 54 -0.12635 51 53 -0.15808 51 54 -0.19544 13 Singlet-A 8.6675 143.04 0.0163 0.000 45 52 0.31322 47 53 0.21374 48 53 -0.18743 51 53 0.29703 51 54 0.38355 51 56 -0.14693 14 Singlet-A 8.6900 142.67 0.0015 0.000 46 52 0.15243 47 53 -0.35569 48 53 0.43918 51 53 0.20926 51 54 0.28033 51 56 -0.10557 15 Singlet-A 8.7903 141.05 0.0067 0.000 44 52 0.67523 45 52 -0.12196 16 Singlet-A 8.8458 140.16 0.0076 0.000 49 53 0.14178 49 54 0.65056 49 56 -0.10377 50 54 0.11609 17 Singlet-A 8.8861 139.53 0.0004 0.000 46 52 -0.28019 46 53 0.50985 46 55 0.13492 46 56 0.14524 47 54 0.13875 47 55 0.10330 48 54 -0.24419 18 Singlet-A 8.9814 138.05 0.0124 0.000 46 52 -0.13518 46 53 0.21929 47 54 -0.36327 48 53 0.10072 48 54 0.48368 19 Singlet-A 9.0394 137.16 0.0041 0.000 47 53 0.20290 47 54 -0.32928 47 55 0.33891 48 53 0.14333 48 54 -0.24932 48 55 0.30370 50 55 -0.10678 20 Singlet-A 9.0823 136.51 0.0187 0.000 43 52 0.51275 43 53 -0.11387 45 53 -0.11699 49 55 0.11113 50 55 -0.34702 PT3143.300S Tue Apr 25 01:53:11 2023 -24.64552 -24.64283 -24.64276 -19.18432 -19.15173 -19.14469 -19.14125 -19.13947 -19.13647 -19.13430 -6.85901 -1.19970 -1.15731 -1.15531 -1.09241 -1.04468 -1.03708 -1.02973 -1.02791 -1.02065 -1.01537 -0.59568 -0.58528 -0.58442 -0.56756 -0.55944 -0.55449 -0.55279 -0.54826 -0.52535 -0.50332 -0.50042 -0.46308 -0.44204 -0.43863 -0.42681 -0.42010 -0.41475 -0.40713 -0.40015 -0.39200 -0.38579 -0.38048 -0.37026 -0.36749 -0.35204 -0.34053 -0.33987 -0.33506 -0.33159 -0.33024 -0.01714 0.00158 0.01588 0.02902 0.04067 0.05683 0.06320 0.08890 0.09688 0.10006 0.10942 0.11572 0.12426 0.13418 0.13806 0.14261 0.14536 0.15750 0.16046 0.16457 0.16918 0.17663 0.18062 0.18893 0.19706 0.20358 0.21275 0.22197 0.22311 0.22599 0.23627 0.24435 0.24934 0.25245 0.25639 0.26151 0.27325 0.27649 0.28360 0.28873 0.29358 0.29690 0.30829 0.31117 0.31511 0.32539 0.33152 0.33458 0.34916 0.35553 0.36405 0.37168 0.37971 0.38345 0.39569 0.41884 0.44234 0.46017 0.47440 0.48726 0.49306 0.49381 0.50376 0.50837 0.52057 0.52359 0.53093 0.55341 0.56562 0.58291 0.58772 0.59375 0.60302 0.61965 0.62513 0.63960 0.64701 0.65661 0.67944 0.77661 0.91933 0.93653 0.94297 0.95372 0.95894 0.96804 0.97394 0.98448 0.99479 0.99857 1.00479 1.02455 1.03457 1.04067 1.04843 1.06149 1.07062 1.07834 1.09365 1.10401 1.10811 1.11480 1.18271 1.21344 1.23230 1.24395 1.25071 1.26548 1.26732 1.28055 1.29239 1.31573 1.32400 1.34718 1.35453 1.35955 1.36860 1.37477 1.37972 1.38590 1.39285 1.41075 1.41859 1.42928 1.43987 1.44813 1.46076 1.47456 1.48291 1.49717 1.52074 1.53112 1.53544 1.54745 1.55908 1.58309 1.59283 1.62624 1.64533 1.66972 1.69526 1.70379 1.70853 1.72796 1.73809 1.75212 1.78481 1.86429 1.88426 1.89547 1.99934 2.01019 2.01542 2.03020 2.04275 2.05380 2.08247 2.13122 2.18506 2.20671 2.22046 2.26570 2.26928 2.29940 2.30849 2.31436 2.37087 2.38844 2.40961 2.45492 2.47659 2.48500 2.50514 2.53379 2.60529 2.64588 2.68263 2.69217 2.70939 2.72017 2.74416 2.75970 2.83368 2.86297 3.06002 3.09274 3.10193 3.11784 3.12289 3.12841 3.13212 3.15291 3.15746 3.16292 3.16958 3.19630 3.20498 3.26954 3.27951 3.29400 3.29666 3.30408 3.31897 3.33806 3.49766 3.54730 3.66678 3.68496 3.69419 3.72066 3.72332 3.78229 3.80315 3.81208 3.82075 3.82915 3.83930 3.85373 3.86406 3.87389 3.88980 3.89436 3.90685 3.91799 3.92680 3.93196 3.95811 3.97067 4.09254 4.22485 4.25116 4.37066 4.65129 4.67438 4.93953 4.95972 4.97202 4.97657 4.98111 5.05730 5.11073 5.26619 5.33245 5.37126 5.38360 5.39731 5.40688 5.54362 5.63719 5.64363 5.64539 5.65292 5.66276 5.74722 5.77339 6.32610 6.33992 6.39717 6.42044 6.43146 6.47179 6.49361 6.64270 6.70064 14.55263 49.84760 49.86343 49.88008 49.89499 49.90759 49.92417 49.93205 66.82775 66.85224 66.87205 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 -0.662421 0.485052 0.458018 0.291790 -0.604289 0.264200 -0.814509 0.482245 0.312192 0.295957 -0.714327 0.438291 -0.622454 0.269290 0.315257 -0.663672 0.448001 0.290583 -0.698489 0.420223 0.277296 0.992843 -0.479577 -0.392756 -0.388746 -0.00000 0.2681 1.3276 1.6349 2.1231 -51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826 11.2496 -14.2547 3.0051 5.1261 -0.1544 -3.3826 -24.2894 -1.8915 0.2973 -1.4932 27.9282 1.1045 10.2305 -15.3008 9.0297 30.7091 -1675.0200 -1153.6577 -239.8509 82.5171 27.4293 24.3578 6.0136 -27.9707 -16.8532 -449.6233 -297.5440 -220.8154 -33.8771 23.3938 -3.6065 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0287139 RMSD=2.272e-09 PG=C01 [X(B1F3H14O7)] 0 0.7075301288 2.0071899318 -0.7846820981 0 1.0885974055 2.383427979 0.0762806944 0 1.3474913431 1.2512240152 -1.1498220459 0 1.5086307243 3.6904847875 1.8379595725 0 0.7020799675 1.0513520066 3.3214592639 0 1.348078887 0.4033594759 3.6199130233 0 -1.2358023149 0.5526864223 -0.0731540675 0 -0.1475888245 1.5075263151 -0.5265490077 0 -0.0372727904 0.5254868989 2.960853519 0 -2.1639863353 0.7927091928 -0.0138002187 0 1.5864460965 2.7947600123 1.4980265023 0 1.2812932043 2.1766910031 2.2116514964 0 -1.1724860124 -2.5134784845 -2.3950920014 0 -2.0493239387 -2.4607790188 -2.786163773 0 -1.2954223727 -2.3144342286 -1.4484308477 0 2.0860317911 0.056810085 -1.4847461125 0 1.7541363187 -0.3952710132 -2.3014119032 0 1.829314606 -0.5294681877 -0.7552460639 0 0.9691987097 -1.2721627818 -3.5255330768 0 0.1744132533 -1.7299977167 -3.1673661566 0 1.4544679599 -1.9290504067 -4.0328244896 0 -0.9053954672 -0.6358112201 0.7140366896 0 0.4907480118 -0.8402819571 0.6047872938 0 -1.2383068174 -0.445791374 2.079654983 0 -1.596235717 -1.7692721521 0.2276702423 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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:.7075,2.0072,-.7847;1.0886,2.3834,.0763;1.3475,1.2512,-1.1498;1.5086,3.6905,1.838;.7021,1.0514,3.3215;1.3481,.4034,3.6199;-1.2358,.5527,-.0732;-.1476,1.5075,-.5265;-.0373,.5255,2.9609;-2.164,.7927,-.0138;1.5864,2.7948,1.498;1.2813,2.1767,2.2117;-1.1725,-2.5135,-2.3951;-2.0493,-2.4608,-2.7862;-1.2954,-2.3144,-1.4484;2.086,.0568,-1.4847;1.7541,-.3953,-2.3014;1.8293,-.5295,-.7552;.9692,-1.2722,-3.5255;.1744,-1.73,-3.1674;1.4545,-1.929,-4.0328;-.9054,-.6358,.714;.4907,-.8403,.6048;-1.2383,-.4458,2.0797;-1.5962,-1.7693,.2277; 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/ CONF153 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 795.4843788496 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) -0.0241348997 0.000000 1.013915 0.000000 1.055633 1.688858 0.000000 3.217684 2.233459 3.860414 0.000000 4.215928 3.529165 4.522042 3.133100 0.000000 4.731071 4.067595 4.844507 3.742503 0.962436 0.000000 2.529505 2.962563 2.884541 4.585853 3.940489 4.509710 0.000000 1.023487 1.630572 1.639947 3.619292 3.967014 4.544156 1.517068 0.000000 4.096244 3.611134 4.397945 3.697015 0.976326 1.538985 3.262271 3.624713 0.000000 3.211671 3.621851 3.719040 5.031325 4.405132 5.068537 0.960552 2.199939 3.666454 0.000000 2.569731 1.561540 3.074200 0.961214 2.673290 3.205935 3.931995 2.960195 3.150544 4.512158 0.000000 3.055479 2.153992 3.487173 1.575722 1.683315 2.265472 3.767426 3.160257 2.241962 4.328740 0.992163 0.000000 5.154059 5.932948 4.698294 7.974727 6.992923 7.144332 3.846657 4.550862 6.261803 4.193388 7.137610 7.017179 0.000000 5.618623 6.442552 5.291024 8.478184 7.563620 7.796374 4.135603 4.946706 6.781913 4.276018 7.693751 7.587970 0.961540 0.000000 4.809243 5.484360 4.448379 7.397441 6.170120 6.329503 3.180459 4.095701 5.393504 3.530851 6.564346 6.340810 0.975141 1.542502 0.000000 2.488843 2.974026 1.443690 4.957556 5.099416 5.169354 3.643222 2.830509 4.948882 4.557179 4.079570 4.336456 4.248888 5.013293 4.130176 0.000000 3.027816 3.717194 2.049992 5.821346 5.900527 5.988721 3.847530 3.222939 5.634570 4.690005 4.963885 5.215967 3.613959 4.355183 3.702779 0.990694 0.000000 2.773788 3.118503 1.886454 4.963422 4.515438 4.499308 3.321333 2.847770 4.290277 4.271340 4.023272 4.052913 3.954263 4.785230 3.664777 0.970462 1.553798 0.000000 4.281926 5.133290 3.486343 7.327067 7.235425 7.349036 4.484532 4.238843 6.805714 5.139340 6.492843 6.701290 2.721319 3.327304 3.244872 2.679234 1.698099 2.994309 0.000000 4.464075 5.317636 3.786064 7.497670 7.079491 7.210816 4.095547 4.190365 6.533536 4.666598 6.650801 6.739527 1.739077 2.371574 2.335963 3.110977 2.242074 3.162008 0.984673 0.000000 5.157745 5.967921 4.293867 8.127005 7.970845 8.000990 5.392176 5.164360 7.560527 6.054233 7.274759 7.475332 3.150335 3.756788 3.793351 3.291689 2.332396 3.583554 0.961422 1.557941 0.000000 3.439933 3.674037 3.479996 5.080114 3.497020 3.821275 1.463340 2.589830 2.674030 2.038251 4.311929 3.864534 3.641930 4.109803 2.765169 3.776640 4.027890 3.106242 4.678995 4.174748 5.456566 0.000000 3.175802 3.321001 2.861304 4.804648 3.317114 3.372335 2.319686 2.683207 2.774018 3.177566 3.900251 3.508433 3.816439 4.536136 3.095034 2.777743 3.200028 1.933405 4.180309 3.888548 4.860207 1.415260 0.000000 4.243563 4.175221 4.471659 4.971203 2.747475 3.127754 2.373089 3.434737 1.778307 2.602560 4.338052 3.639124 4.929810 5.328613 3.992803 4.899877 5.305753 4.177795 6.080633 5.583565 6.842039 1.418397 2.306618 0.000000 4.538046 4.947339 4.436937 6.483994 4.775951 4.989652 2.368945 3.661261 3.894429 2.635222 5.707334 5.271336 2.759038 3.125167 1.788017 4.452644 4.416914 3.773279 4.573304 3.829231 5.242532 1.413699 2.315327 2.304249 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:.6492,1.8809,1.117;1.6143,1.9233,.809;.0126,2.1072,.3058;3.8442,2.0424,.772;3.434,-.6321,-.8077;3.3976,-.669,-1.7687;.128,-.5846,1.3361;.4551,.8967,1.3199;2.7395,-1.2471,-.5033;.1831,-1.1335,2.1225;3.0702,1.7915,.2602;3.2548,.9053,-.1459;-3.4889,-1.0187,.1007;-3.8983,-1.4103,.8776;-2.6254,-1.4622,.008;-.835,2.1567,-.8618;-1.8004,2.0869,-.6507;-.6127,1.3132,-1.287;-3.4009,1.6774,-.2579;-3.4817,.7083,-.1033;-4.118,1.9176,-.8516;.1366,-1.3644,.0979;.1265,-.4467,-.9795;1.3053,-2.1635,.0122;-.9985,-2.2038,.0243; 0.8448087 0.5063506 0.3651570 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= 5.02D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034370043285 -860.072680812639 -0.038310769354 -860.072869973357 -0.000189160718 -860.073134937387 -0.000264964030 -860.073150068352 -0.000015130966 -860.073151273430 -0.000001205078 -860.073151336764 -0.000000063334 -860.073151350139 -0.000000013375 -860.073151350218 -0.000000000079 -860.073151350284 -0.000000000066 -860.073151350 10 8.572777342333e+02 -3.631898425768e+03 1.119087296234e+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. PT1404.500S Tue Apr 25 01:56:40 2023 -24.64162 -24.64012 -24.63997 -19.18283 -19.15076 -19.14327 -19.14048 -19.13783 -19.13357 -19.13270 -6.84725 -1.19458 -1.15267 -1.15128 -1.08990 -1.04249 -1.03482 -1.02710 -1.02539 -1.01638 -1.01292 -0.59302 -0.58204 -0.58001 -0.56533 -0.55619 -0.55206 -0.54995 -0.54609 -0.52140 -0.49928 -0.49607 -0.46136 -0.44099 -0.43699 -0.42544 -0.41803 -0.41226 -0.40612 -0.39883 -0.39047 -0.38370 -0.37952 -0.36833 -0.36503 -0.35181 -0.34011 -0.33934 -0.33418 -0.33000 -0.32939 -0.01654 0.00164 0.01563 0.02781 0.03979 0.05603 0.06194 0.08753 0.09508 0.09879 0.10880 0.11487 0.12381 0.13211 0.13589 0.13999 0.14433 0.15431 0.15824 0.16286 0.16669 0.17350 0.17751 0.18498 0.19146 0.20078 0.20890 0.21496 0.21930 0.22285 0.23275 0.23662 0.24056 0.24671 0.25007 0.25310 0.26654 0.27184 0.27558 0.28158 0.28655 0.28904 0.29489 0.30158 0.30778 0.31663 0.31942 0.32525 0.33499 0.34315 0.35026 0.36343 0.37034 0.38055 0.39249 0.39405 0.40827 0.42438 0.42831 0.44990 0.46473 0.46831 0.46998 0.47356 0.47769 0.49408 0.49898 0.50176 0.51497 0.52655 0.53939 0.54274 0.55147 0.56412 0.57076 0.57786 0.58214 0.59564 0.60730 0.61697 0.62065 0.63253 0.63843 0.64405 0.64846 0.67315 0.68317 0.68734 0.69317 0.71652 0.72360 0.73371 0.74680 0.75580 0.76624 0.79379 0.80151 0.81075 0.81870 0.82549 0.83849 0.84414 0.85168 0.86499 0.87502 0.88999 0.89216 0.89832 0.91344 0.93689 0.93980 0.95185 0.95554 0.96266 0.97010 0.97680 0.98325 0.98934 1.00685 1.00751 1.01725 1.02086 1.02716 1.03858 1.05188 1.05657 1.06112 1.07929 1.08502 1.09590 1.10045 1.11012 1.11408 1.12594 1.13057 1.14594 1.15065 1.15517 1.16493 1.17494 1.18071 1.19229 1.19464 1.20477 1.21725 1.21970 1.23112 1.24910 1.25575 1.26234 1.27531 1.28190 1.29905 1.30642 1.31584 1.32334 1.33359 1.33864 1.34190 1.35287 1.37428 1.38527 1.39061 1.39602 1.40436 1.42255 1.42783 1.44239 1.44916 1.46704 1.47599 1.47713 1.48940 1.50306 1.51594 1.52733 1.53682 1.54247 1.54957 1.56967 1.58236 1.59595 1.60260 1.61061 1.63022 1.63727 1.65533 1.66052 1.68856 1.71085 1.71309 1.72625 1.73714 1.75096 1.75758 1.77548 1.79424 1.80719 1.82457 1.86378 1.86750 1.89604 1.90142 1.93066 1.93712 1.97938 2.01101 2.03739 2.05987 2.06617 2.15492 2.16911 2.18928 2.20225 2.21777 2.22631 2.25753 2.28116 2.32499 2.35864 2.37216 2.43965 2.49217 2.61070 2.63324 2.67049 2.69582 2.70202 2.71245 2.73810 2.74160 2.75980 2.77811 2.79272 2.81481 2.82882 2.84149 2.86495 2.87816 2.91984 2.94295 2.98478 2.99535 3.04080 3.11890 3.13651 3.14340 3.15797 3.17870 3.18157 3.18928 3.20313 3.23539 3.26720 3.27599 3.30423 3.31904 3.33866 3.34332 3.35392 3.36814 3.38918 3.39286 3.40116 3.40568 3.41414 3.43080 3.43543 3.44324 3.46679 3.48916 3.49570 3.51947 3.53627 3.54014 3.56237 3.57023 3.60413 3.66180 3.70384 3.73360 3.75665 3.77949 3.79802 3.86866 3.88408 3.90088 3.97885 3.98672 4.00122 4.01505 4.06302 4.07737 4.10276 4.11873 4.14897 4.15865 4.19121 4.19723 4.21710 4.22287 4.24148 4.26659 4.27217 4.29219 4.30601 4.31749 4.33971 4.37011 4.60499 4.62444 4.63167 4.63497 4.63777 4.65894 4.66695 4.69985 4.71298 4.73041 4.73716 4.74853 4.75351 4.77229 4.78786 4.79921 4.82639 4.83123 4.85466 4.86121 4.88567 4.90674 4.92591 4.92885 4.96275 4.96692 4.99454 5.00355 5.03727 5.07267 5.08453 5.08967 5.10020 5.10959 5.11488 5.12919 5.12997 5.14290 5.15195 5.16429 5.17370 5.18816 5.19574 5.20633 5.21879 5.23790 5.25711 5.26564 5.27707 5.28357 5.29620 5.30180 5.32012 5.38277 5.39212 5.40135 5.40478 5.41328 5.43232 5.44732 5.45342 5.47013 5.48754 5.50025 5.50292 5.52321 5.53196 5.55071 5.55900 5.57168 5.58109 5.58945 5.59423 5.59636 5.60384 5.63550 5.66051 5.68494 5.70541 5.74671 5.76462 5.77515 5.78216 5.79640 5.84137 5.85302 5.88528 5.91482 5.95247 6.08329 6.42211 6.49070 6.50248 6.54037 6.55614 6.63105 6.65534 6.66287 6.66907 6.67768 6.68952 6.70831 6.72194 6.73758 6.77026 6.80312 6.85109 6.87391 6.88530 6.92312 6.94291 6.95889 6.96602 6.98022 6.98618 6.99615 7.00215 7.03337 7.03537 7.05740 7.05943 7.07997 7.11940 7.15022 7.17971 7.24872 7.35728 7.38145 7.40120 7.45558 7.47481 7.67351 8.05192 8.09075 14.35411 14.36655 14.37148 14.37441 14.37940 14.39246 14.39426 14.39646 14.40602 14.41078 14.41559 14.41968 14.42808 14.43806 14.44555 14.45153 14.45417 14.47049 14.48066 14.48805 14.54120 14.64384 14.64800 14.64988 14.65228 14.67048 14.70118 14.81984 14.88527 14.99438 15.03079 15.04935 15.05862 15.06924 15.07827 16.04996 19.34765 19.36654 19.38197 19.39504 19.39785 19.39970 19.41000 19.44957 19.46954 19.47459 19.53817 19.59649 19.60451 19.64050 19.66116 49.98415 50.00315 50.00682 50.01527 50.01650 50.06272 50.16849 66.99696 67.06613 67.08354 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 -0.837352 0.549894 0.608628 0.242938 -0.607971 0.228448 -0.902393 0.555145 0.348694 0.237573 -0.726597 0.488037 -0.624190 0.227879 0.365411 -0.806163 0.492664 0.341291 -0.713619 0.466945 0.239453 1.122993 -0.393049 -0.474218 -0.430441 -0.00000 0.3044 1.5085 1.5780 2.2041 -50.8682 -75.2252 -59.2230 4.9165 -0.1658 -3.1851 10.9039 -13.4531 2.5491 4.9165 -0.1658 -3.1851 -22.5413 0.1571 0.2789 -1.4235 27.7811 0.8652 9.9215 -14.6068 8.8169 29.4733 -1667.0818 -1138.9767 -239.7558 79.4924 27.4949 22.6753 5.8799 -27.6207 -15.9877 -446.9719 -298.5046 -219.0696 -32.3085 23.2354 -3.2052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731514 RMSD=1.851e-09 Dipole=-0.007374,0.7729329,-0.3930473 Quadrupole=-0.6931956,1.1335413,-0.4403457,-2.2756128,6.3555985,7.5570173 PG=C01 [X(B1F3H14O7)] 0 0.7075301288 2.0071899318 -0.7846820981 0 1.0885974055 2.383427979 0.0762806944 0 1.3474913431 1.2512240152 -1.1498220459 0 1.5086307243 3.6904847875 1.8379595725 0 0.7020799675 1.0513520066 3.3214592639 0 1.348078887 0.4033594759 3.6199130233 0 -1.2358023149 0.5526864223 -0.0731540675 0 -0.1475888245 1.5075263151 -0.5265490077 0 -0.0372727904 0.5254868989 2.960853519 0 -2.1639863353 0.7927091928 -0.0138002187 0 1.5864460965 2.7947600123 1.4980265023 0 1.2812932043 2.1766910031 2.2116514964 0 -1.1724860124 -2.5134784845 -2.3950920014 0 -2.0493239387 -2.4607790188 -2.786163773 0 -1.2954223727 -2.3144342286 -1.4484308477 0 2.0860317911 0.056810085 -1.4847461125 0 1.7541363187 -0.3952710132 -2.3014119032 0 1.829314606 -0.5294681877 -0.7552460639 0 0.9691987097 -1.2721627818 -3.5255330768 0 0.1744132533 -1.7299977167 -3.1673661566 0 1.4544679599 -1.9290504067 -4.0328244896 0 -0.9053954672 -0.6358112201 0.7140366896 0 0.4907480118 -0.8402819571 0.6047872938 0 -1.2383068174 -0.445791374 2.079654983 0 -1.596235717 -1.7692721521 0.2276702423