Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF30 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0878,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1457;-.692,1.3501,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9699,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1645;.8493,2.1144,-.862;1.448,1.3721,-1.0881;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071793/Gau-36544.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071793/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF30/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF30 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 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0363 1.0276 1.0372 1.4675 1.5194 0.9593 0.9921 0.9595 1.9065 1.8038 1.6739 1.4663 0.9596 1.4632 1.0003 1.6145 0.965 0.9724 0.9801 0.9651 0.9683 0.961 1.9334 1.4048 1.3721 1.4388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.0006 109.8166 105.2787 106.4393 106.6125 103.6523 121.151 116.0586 101.3655 118.1033 118.8067 112.5246 116.2271 108.1041 107.2244 103.8753 108.2952 103.1861 160.8736 110.5976 102.0553 103.8117 101.1903 109.5205 103.6404 154.9389 107.371 112.442 109.9652 111.3882 107.1214 108.4204 109.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 13 16 11 16 19 7 13 16 5 12 7 5 3 2 5 12 7 5 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4842 174.347 172.3533 171.2518 179.2558 179.4805 169.545 176.466 182.2352 184.1502 192.8959 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 6 9 17 8 8 8 10 10 10 2 2 4 4 12 14 6 21 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 19 19 20 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 22 22 22 22 22 22 13 13 13 13 15 15 20 20 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 13 13 13 23 24 25 23 24 25 14 15 14 15 5 5 25 25 22 20 20 20 137.7249 -81.8205 -108.3452 32.1093 -175.0797 -54.6672 -62.472 57.9406 25.1463 133.272 -89.8062 18.3195 105.8361 0.4938 -138.96 115.6976 -3.3781 -108.7204 -137.6232 114.216 89.5633 -18.5975 -15.4969 -123.6577 -54.4422 -176.139 53.6899 58.6202 -178.5171 -57.6008 -157.2798 -34.417 86.4992 -45.9305 61.6838 78.1235 -174.2622 -82.5166 27.1702 -35.1971 78.2881 -57.2953 154.568 38.1902 -82.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 822.8719149666 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= 1.60D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00127 0.00216 0.00339 0.00428 0.00569 0.00715 0.01110 0.01197 0.01391 0.01561 0.01946 0.02100 0.02486 0.02574 0.02969 0.03228 0.03298 0.03569 0.03787 0.04206 0.04408 0.04728 0.04989 0.05697 0.06038 0.06419 0.06494 0.07038 0.07730 0.08131 0.08556 0.08935 0.09610 0.09976 0.10031 0.10373 0.10560 0.10945 0.11392 0.11914 0.12207 0.12347 0.13469 0.14413 0.15875 0.17542 0.19022 0.21396 0.21812 0.34025 0.35194 0.39039 0.40604 0.41410 0.42086 0.46880 0.47549 0.49159 0.50960 0.51596 0.52557 0.54018 0.54528 0.55492 0.55618 0.55780 0.56228 0.70289 -1.34722223e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.93279 1.94446 1.96022 2.88245 2.88913 1.81632 1.87476 1.81841 3.56839 3.48969 3.21193 2.78762 1.81596 2.76521 1.88738 3.10077 1.83716 1.84113 1.85006 1.83768 1.84126 1.81989 3.45093 2.68132 2.60400 2.76070 1.89194 1.91126 1.81689 1.87253 1.76648 1.80075 2.18792 2.12479 1.65112 2.09705 2.15968 1.94256 2.17149 1.82975 1.89339 1.92061 1.96780 1.82797 2.83563 2.00167 1.78649 1.81753 1.82551 2.03951 1.82852 2.82591 1.90724 1.94606 1.90829 1.95351 1.84111 1.90436 1.93208 2.96768 3.14567 2.90394 3.00369 2.90842 3.09517 3.15421 2.89999 3.11642 3.19974 3.16851 3.46801 2.18366 -1.46242 -2.11485 0.52225 3.14071 -0.96845 -1.22039 0.95362 0.25609 2.16635 -1.73039 0.17987 1.96093 0.12466 -2.24792 2.19901 0.18568 -1.65058 -2.60714 1.71393 1.32189 -0.64022 -0.34353 -2.30564 -0.99930 -3.10776 0.82322 1.12604 -2.98836 -0.88100 -2.44606 -0.27727 1.83009 -0.73499 1.24404 1.59053 -2.71363 -1.58572 0.50237 -0.24006 1.91475 -1.53006 2.59273 0.54361 -1.55788 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00006 -0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00006 0.00002 0.00013 -0.00023 -0.00001 0.00002 -0.00001 -0.00020 0.00067 -0.00030 -0.00004 0.00001 -0.00009 -0.00005 0.00010 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 -0.00016 0.00006 -0.00004 0.00006 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00011 0.00021 -0.00021 -0.00009 0.00014 -0.00006 -0.00015 -0.00020 -0.00007 0.00005 0.00014 0.00020 0.00001 -0.00017 -0.00010 0.00016 -0.00005 -0.00005 0.00030 0.00003 -0.00000 0.00002 0.00004 0.00004 -0.00002 -0.00003 -0.00004 -0.00006 0.00008 0.00005 0.00014 0.00001 -0.00008 0.00004 0.00004 -0.00003 -0.00005 0.00002 0.00006 0.00028 0.00040 0.00013 0.00046 0.00019 0.00029 0.00012 0.00033 0.00015 -0.00014 -0.00013 -0.00019 -0.00019 -0.00011 -0.00017 -0.00021 -0.00027 -0.00013 -0.00019 -0.00008 -0.00025 -0.00036 -0.00052 -0.00030 -0.00047 0.00019 0.00004 0.00028 -0.00003 -0.00002 -0.00002 -0.00018 -0.00017 -0.00017 -0.00014 0.00004 -0.00047 -0.00029 -0.00031 -0.00002 0.00167 0.00200 -0.00171 0.00019 0.00016 0.00023 -0.00003 0.00004 -0.00000 0.00007 -0.00023 -0.00001 -0.00004 -0.00002 0.00017 0.00007 0.00007 -0.00005 0.00000 -0.00003 0.00000 -0.00017 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00020 0.00012 -0.00005 -0.00012 -0.00004 -0.00007 0.00004 0.00006 0.00015 -0.00008 0.00010 -0.00007 -0.00016 0.00001 -0.00013 -0.00003 -0.00007 0.00021 0.00005 -0.00007 0.00004 0.00007 -0.00021 -0.00016 0.00008 0.00004 0.00032 0.00000 -0.00002 -0.00011 -0.00008 0.00001 0.00013 -0.00003 -0.00003 0.00000 0.00008 -0.00008 0.00007 -0.00021 -0.00002 -0.00009 0.00038 0.00004 0.00004 0.00003 -0.00005 0.00000 -0.00000 0.00015 -0.00022 0.00009 -0.00028 -0.00004 0.00018 -0.00006 0.00016 -0.00018 -0.00013 -0.00013 -0.00008 0.00018 0.00008 0.00006 -0.00004 0.00004 -0.00006 0.00025 0.00011 -0.00005 -0.00019 0.00014 -0.00000 0.00013 -0.00016 0.00003 0.00011 0.00002 0.00011 -0.00025 -0.00034 -0.00024 0.00006 0.00010 0.00015 0.00019 -0.00011 -0.00013 -0.00004 0.00011 0.00012 -0.00004 0.00001 0.00006 -0.00006 0.00009 0.00002 0.00020 -0.00046 -0.00002 -0.00003 -0.00003 -0.00003 0.00074 -0.00023 -0.00009 0.00002 -0.00012 -0.00004 -0.00007 -0.00002 -0.00001 -0.00004 -0.00003 -0.00000 -0.00001 0.00003 0.00019 -0.00009 -0.00006 -0.00000 -0.00003 0.00003 0.00004 0.00018 0.00003 0.00031 -0.00028 -0.00025 0.00016 -0.00020 -0.00019 -0.00028 0.00014 0.00010 0.00007 0.00024 0.00008 -0.00038 -0.00026 0.00024 -0.00001 0.00028 0.00030 0.00001 -0.00011 -0.00006 0.00005 0.00017 -0.00005 -0.00007 -0.00004 0.00003 -0.00001 0.00012 -0.00007 -0.00001 -0.00018 0.00042 0.00008 0.00002 -0.00003 -0.00003 0.00007 0.00028 0.00055 -0.00010 0.00055 -0.00010 0.00025 0.00030 0.00026 0.00032 -0.00032 -0.00026 -0.00032 -0.00026 0.00007 -0.00009 -0.00014 -0.00030 -0.00009 -0.00025 0.00017 -0.00014 -0.00040 -0.00071 -0.00016 -0.00047 0.00032 -0.00011 0.00032 0.00008 0.00000 0.00009 -0.00043 -0.00051 -0.00041 -0.00008 0.00014 -0.00032 -0.00010 -0.00041 -0.00015 0.00163 0.00211 -0.00159 0.00015 0.00017 0.00029 1.93273 1.94455 1.96024 2.88265 2.88867 1.81630 1.87473 1.81838 3.56836 3.49043 3.21170 2.78752 1.81598 2.76509 1.88734 3.10070 1.83714 1.84112 1.85003 1.83765 1.84126 1.81988 3.45097 2.68151 2.60391 2.76063 1.89194 1.91123 1.81693 1.87257 1.76666 1.80078 2.18823 2.12451 1.65087 2.09721 2.15949 1.94237 2.17121 1.82989 1.89350 1.92068 1.96805 1.82805 2.83525 2.00141 1.78674 1.81752 1.82579 2.03981 1.82853 2.82580 1.90718 1.94611 1.90846 1.95346 1.84105 1.90433 1.93211 2.96768 3.14579 2.90387 3.00368 2.90824 3.09559 3.15429 2.90001 3.11639 3.19971 3.16857 3.46829 2.18421 -1.46252 -2.11430 0.52216 3.14097 -0.96815 -1.22013 0.95394 0.25577 2.16609 -1.73071 0.17961 1.96099 0.12457 -2.24806 2.19870 0.18559 -1.65083 -2.60697 1.71379 1.32148 -0.64093 -0.34370 -2.30611 -0.99898 -3.10787 0.82353 1.12612 -2.98836 -0.88091 -2.44649 -0.27778 1.82967 -0.73507 1.24418 1.59021 -2.71373 -1.58613 0.50223 -0.23844 1.91685 -1.53165 2.59288 0.54378 -1.55760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.001169 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.626612e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0228 1.029 1.0373 1.5253 1.5289 0.9612 0.9921 0.9623 1.8883 1.8467 1.6997 1.4751 0.961 1.4633 0.9988 1.6409 0.9722 0.9743 0.979 0.9725 0.9744 0.963 1.8262 1.4189 1.378 1.4609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.4004 109.5073 104.1002 107.288 101.2117 103.1752 125.3587 121.7417 94.6022 120.1521 123.7408 111.3002 124.4172 104.8367 108.4835 110.0427 112.7468 104.735 162.4698 114.6872 102.3585 104.1366 104.5941 116.8555 104.7664 161.9128 109.277 111.5012 109.3368 111.9277 105.488 109.1121 110.7 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 11 5 1 1 5 1 11 2 3 6 8 12 17 2 3 6 8 12 11 16 19 7 13 16 11 16 19 7 13 5 12 7 5 3 2 5 12 7 5 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2336 166.3836 172.0986 166.6402 177.3401 180.7232 166.1572 178.5576 183.3316 181.5421 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 6 9 17 8 8 8 10 10 10 2 2 4 4 12 14 6 21 19 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 19 19 20 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 15 15 15 22 22 22 22 22 22 13 13 13 13 15 15 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 3 18 20 21 20 21 20 21 13 13 13 23 24 25 23 24 25 14 15 14 15 5 5 25 25 22 20 20 125.1145 -83.7906 -121.1721 29.9228 179.9497 -55.4883 -69.9235 54.6386 14.6729 124.1227 -99.1439 10.3059 112.3529 7.1427 -128.7961 125.9938 10.6388 -94.5714 -149.3782 98.2011 75.7386 -36.6821 -19.6829 -132.1035 -57.2558 -178.0615 47.1668 64.5174 -171.2203 -50.4777 -140.1487 -15.8864 104.8562 -42.1116 71.2783 91.1306 -155.4795 -90.8548 28.7839 -13.7546 109.7069 -87.666 148.5525 31.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265415352 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:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0877,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1456;-.692,1.3502,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9698,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1644;.8493,2.1144,-.862;1.448,1.3721,-1.0882;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; 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0.000000 1.022789 0.000000 1.028964 1.664111 0.000000 3.221154 2.215341 3.795863 0.000000 4.450836 4.376835 3.681638 5.304970 0.000000 4.813736 4.850885 4.066196 5.868950 0.992078 0.000000 2.505681 3.020179 2.857045 4.578104 5.062668 4.932241 0.000000 1.037306 1.682456 1.629364 3.612695 4.630545 4.789365 1.475143 0.000000 5.257254 5.147178 4.446771 5.944830 0.962259 1.574023 6.014893 5.525555 0.000000 3.130392 3.729050 3.564439 5.263890 5.973096 5.798945 0.960967 2.126872 6.920138 0.000000 2.538813 1.525325 2.947055 0.961157 4.444338 5.038894 4.117675 3.038470 5.098543 4.890048 0.000000 2.905205 2.025915 3.107870 1.590604 3.776605 4.308055 4.032640 3.201134 4.451338 4.898052 0.998759 0.000000 3.747177 3.182678 3.642455 3.156397 2.832591 3.128219 4.117754 3.748723 3.542252 5.053425 2.622548 1.640857 0.000000 3.629097 3.253086 3.572606 3.559700 3.066536 3.084529 3.417002 3.367526 3.903739 4.329307 3.052770 2.175082 0.972185 0.000000 3.901719 3.475481 3.535953 3.795328 1.888311 2.297482 4.439040 4.004371 2.568012 5.398127 3.097929 2.208601 0.974285 1.541494 0.000000 2.542200 3.064145 1.528862 4.978147 2.796325 3.095428 3.615651 2.850562 3.461799 4.337654 4.045726 3.926358 3.915584 3.845077 3.444649 0.000000 3.089628 3.338793 2.132178 4.926203 1.846665 2.286818 4.102616 3.405183 2.491146 4.926815 3.974007 3.666787 3.396195 3.461162 2.745082 0.979012 0.000000 2.835321 3.476908 1.979776 5.428210 3.020559 3.002061 3.151003 2.788209 3.773482 3.815449 4.540531 4.325046 4.084745 3.786251 3.670522 0.972459 1.539216 0.000000 5.463338 5.670177 4.819498 6.818102 2.673902 1.699681 4.768548 5.122379 3.210003 5.486673 6.056902 5.307221 3.999480 3.546623 3.455911 3.895102 3.408257 3.361080 0.000000 4.861409 5.195190 4.268881 6.548795 2.996829 2.161677 3.944864 4.415423 3.702204 4.602990 5.788226 5.135317 4.015935 3.419794 3.600485 3.446687 3.192537 2.742267 0.974352 0.000000 5.891797 6.004946 5.373859 6.922301 3.234340 2.301142 4.947245 5.458070 3.768029 5.646996 6.253840 5.426314 3.976363 3.439496 3.590661 4.641899 4.147929 4.103383 0.963044 1.534648 0.000000 3.482468 3.903800 3.468857 5.314097 4.490596 4.098928 1.463287 2.591359 5.432509 2.021451 4.769565 4.383355 3.890261 3.025573 4.070641 3.665672 3.923461 2.968166 3.551075 2.712027 3.632689 0.000000 3.784294 3.846474 3.766209 4.746615 3.908217 3.535134 2.350607 3.074605 4.833084 3.104615 4.257405 3.630797 2.786566 1.831374 3.090522 3.954942 3.884369 3.463814 3.161512 2.639380 2.996446 1.418893 0.000000 4.716236 5.175518 4.766767 6.482570 5.659347 5.116248 2.349067 3.745425 6.568232 2.368059 6.032159 5.642697 5.065751 4.131391 5.287483 4.905909 5.192037 4.100653 4.170727 3.331241 4.082033 1.377977 2.317836 0.000000 3.607223 4.189329 3.185622 5.899386 3.788247 3.326520 2.385604 2.984220 4.654810 2.933728 5.168675 4.776043 4.181067 3.485289 4.013748 2.788758 3.061552 1.894997 2.768934 1.826156 3.206407 1.460897 2.292277 2.313283 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:1.4937,-1.7266,1.1309;2.1824,-1.6178,.3825;1.3574,-.812,1.5823;3.4957,-1.8092,-1.3912;1.1325,2.6304,.2964;.1708,2.788,.1107;-.7998,-2.0474,.1742;.567,-1.946,.7196;1.5358,3.488,.4635;-1.3545,-2.7993,.3986;3.1247,-1.204,-.7432;2.6399,-.4783,-1.2289;1.6106,.7008,-1.7214;.6978,.3661,-1.7253;1.5925,1.4628,-1.1145;.841,.5252,2.1138;1.1013,1.3047,1.5816;-.1179,.4496,1.9711;-1.5036,2.6578,-.1504;-1.7408,1.7835,.2084;-1.8007,2.6361,-1.0662;-1.6057,-.8912,-.2196;-.9818,-.2358,-1.3125;-2.9027,-1.2548,-.5099;-1.6145,.085,.8673; 0.7354519 0.6086626 0.4705197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.54D-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 1.02204203e+00 2.96448578e-01 7.31940940e-02 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 0.001192052 0.001476733 0.000577562 -0.002148892 0.001816667 -0.001405006 0.000034861 -0.000018411 0.001888445 0.000926045 -0.000704679 0.003224583 0.000246743 0.001214744 0.003960332 -0.000491696 -0.001073897 -0.001832284 0.000069462 0.002527455 0.002436704 -0.000259885 -0.000900761 -0.000497961 0.002850995 0.000038614 -0.002093539 -0.001896265 -0.000420175 -0.000250215 0.001115110 0.000914451 0.000694974 0.000480422 -0.001225225 0.000243721 0.002435083 0.000354849 0.001533678 -0.005210283 -0.001175741 -0.001420537 0.000546523 0.000638281 -0.003278399 0.001407691 0.001608294 0.000618157 0.001257696 -0.000987262 -0.000810944 -0.003999707 -0.001643353 -0.002072523 0.002486896 0.000626279 -0.000928055 -0.004041522 0.002845929 0.001981871 -0.000912504 -0.003359597 0.000699123 -0.002698229 0.001497459 0.003078184 0.009642202 -0.005397254 0.000730634 -0.007498640 -0.003475068 -0.000045907 0.004465842 0.004821669 -0.007032596 0.009642202 0.002627662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032924293946 -860.032926051988 -0.000001758042 -860.032926031371 0.000000020617 -860.032926087110 -0.000000055739 -860.032926087578 -0.000000000468 -860.032926087673 -0.000000000095 -860.032926087695 -0.000000000022 -860.032926088 7 8.574104636985e+02 -3.680207170995e+03 1.142758652002e+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) PT13179.100S Mon Apr 24 22:20:23 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 -0.688346 0.510249 0.435927 0.282221 -0.779803 0.430076 -0.794867 0.480978 0.304853 0.296536 -0.694729 0.411531 -0.543136 0.276969 0.327298 -0.581450 0.379770 0.271648 -0.529575 0.282876 0.256623 0.955107 -0.469839 -0.345467 -0.475451 -0.00000 -24.65319 -24.64710 -24.63428 -19.19281 -19.16064 -19.15385 -19.15135 -19.15047 -19.14179 -19.13417 -6.86143 -1.20110 -1.15859 -1.15519 -1.10049 -1.05489 -1.04565 -1.04015 -1.03413 -1.02566 -1.01988 -0.60738 -0.59285 -0.58849 -0.57763 -0.57025 -0.56094 -0.55863 -0.54924 -0.52833 -0.50484 -0.49920 -0.46733 -0.46021 -0.43856 -0.43230 -0.42415 -0.42049 -0.41408 -0.40878 -0.39390 -0.39330 -0.38913 -0.36995 -0.36481 -0.35655 -0.35461 -0.34853 -0.34517 -0.33864 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04047 0.06174 0.06907 0.08163 0.08658 0.09896 0.11218 0.11458 0.12173 0.13249 0.13594 0.13848 0.14025 0.14445 0.16022 0.16937 0.17283 0.17958 0.18279 0.18745 0.20531 0.20753 0.21873 0.22104 0.22660 0.23042 0.23241 0.23417 0.24261 0.24751 0.25338 0.25616 0.25849 0.26914 0.27844 0.28755 0.28911 0.29440 0.30715 0.30820 0.31551 0.31861 0.32844 0.33969 0.34508 0.36337 0.36538 0.37290 0.39297 0.41373 0.42509 0.43783 0.43889 0.45459 0.46401 0.47626 0.48306 0.49463 0.51018 0.51783 0.52815 0.53138 0.53922 0.54243 0.56268 0.57080 0.58725 0.59387 0.60001 0.60686 0.62773 0.64588 0.64956 0.65634 0.67452 0.75714 0.90940 0.92221 0.93711 0.94779 0.95853 0.96227 0.97144 0.97691 0.98370 0.99426 1.00020 1.01543 1.03537 1.04506 1.05196 1.05961 1.06525 1.07763 1.08262 1.08773 1.09770 1.11832 1.17512 1.19642 1.22898 1.24159 1.25349 1.27069 1.27241 1.30217 1.31205 1.33714 1.33955 1.34747 1.35341 1.35954 1.37478 1.38877 1.39127 1.39539 1.40348 1.41129 1.42306 1.44327 1.45206 1.47172 1.47635 1.48901 1.49442 1.50767 1.52381 1.53481 1.55273 1.56648 1.57959 1.58511 1.59763 1.62442 1.64294 1.66309 1.68628 1.70233 1.73739 1.74807 1.76174 1.78545 1.82229 1.84335 1.87214 1.96734 2.00402 2.01202 2.03837 2.04935 2.07259 2.07712 2.13411 2.14785 2.17532 2.20444 2.23881 2.25296 2.26283 2.29524 2.29874 2.33140 2.36224 2.37323 2.40940 2.43186 2.47454 2.50535 2.52549 2.58784 2.60281 2.64290 2.67110 2.70137 2.71503 2.73500 2.74984 2.78744 2.83253 2.87897 3.04939 3.06918 3.08484 3.10450 3.10872 3.11563 3.12111 3.13780 3.14441 3.15595 3.16805 3.20673 3.23191 3.25266 3.27324 3.28876 3.30287 3.31905 3.34060 3.35751 3.49014 3.56693 3.64912 3.66774 3.67147 3.71905 3.75012 3.78311 3.80296 3.80627 3.81582 3.82614 3.84415 3.85264 3.86523 3.87855 3.87991 3.88470 3.89226 3.90187 3.92306 3.93959 3.94462 3.98266 4.09182 4.22812 4.23598 4.36568 4.64407 4.67627 4.93770 4.95913 4.98102 4.99432 5.00229 5.02539 5.09323 5.24024 5.33080 5.37469 5.39156 5.40227 5.46151 5.54119 5.60735 5.62858 5.64135 5.65019 5.70103 5.72183 5.78249 6.32133 6.33612 6.38151 6.41813 6.44276 6.46013 6.54480 6.62072 6.67681 14.54707 49.83980 49.87000 49.88846 49.89821 49.91742 49.93406 49.93530 66.84282 66.84851 66.85145 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 -0.629536 0.480234 0.420156 0.289261 -0.770621 0.413131 -0.826973 0.491590 0.315883 0.316211 -0.688576 0.394634 -0.572069 0.272702 0.337573 -0.585915 0.374678 0.276419 -0.563684 0.286304 0.267515 0.964973 -0.444185 -0.345807 -0.473896 -0.00000 1.26492673e+00 2.29201134e-01 -1.17854115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2151 0.5826 -0.2996 3.2812 -73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670 -7.5306 14.6302 -7.0996 -1.5876 -3.4827 -0.4670 28.7515 9.1119 -10.8136 21.1460 -0.6352 -12.4259 -6.9725 -2.9738 -5.8195 29.1134 -1380.2053 -875.1901 -589.2006 -72.1582 -53.4067 112.3920 -0.8806 -15.1634 8.1336 -328.8179 -291.5298 -253.3444 26.1988 -4.6156 -34.8617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0329261 2.561E-9 2.356E-5 -1.1060252,-5.0423079,6.1483331,-4.6109824,-5.6616209,3.3821466 C01 [X(B1F3H14O7)] 1.1825661 0.2110335 0.4727204 -0.000011394 -0.000007716 0.000008076 -0.000017482 0.000016402 0.000004614 0.000027460 -0.000007421 -0.000030818 -0.000014920 0.000014561 -0.000004032 -0.000010352 -0.000059248 -0.000027749 0.000026744 0.000014034 -0.000002244 0.000010014 -0.000019005 0.000010450 0.000004053 0.000000575 0.000003409 -0.000012475 0.000016228 0.000003526 -0.000004492 -0.000006016 -0.000001756 0.000018902 -0.000028717 -0.000011935 0.000011011 -0.000009676 -0.000007396 -0.000040326 0.000014564 -0.000013197 0.000010813 -0.000002863 0.000005725 0.000033970 0.000011777 0.000019953 -0.000031848 -0.000008246 -0.000005468 -0.000007928 0.000015773 0.000032625 0.000012244 0.000009547 0.000000725 0.000007658 0.000027159 0.000025354 -0.000012933 -0.000020564 -0.000019906 -0.000002905 0.000001327 -0.000003311 -0.000060692 0.000089160 -0.000050137 0.000041621 -0.000035345 0.000013882 0.000030287 0.000009678 0.000006940 -0.000007030 -0.000035969 0.000042671 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:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF30 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:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; Optimization 7H2O-BF3/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0228 1.029 1.0373 1.5253 1.5289 0.9612 0.9921 0.9623 1.8883 1.8467 1.6997 1.4751 0.961 1.4633 0.9988 1.6409 0.9722 0.9743 0.979 0.9725 0.9744 0.963 1.8262 1.4189 1.378 1.4609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 5 3 3 17 6 6 20 19 7 7 7 23 23 24 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 13 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.4004 109.5073 104.1002 107.288 101.2117 103.1752 125.3587 121.7417 94.6022 120.1521 123.7408 111.3002 124.4172 104.8367 108.4835 110.0427 112.7468 104.735 162.4698 114.6872 102.3585 104.1366 104.5941 116.8555 104.7664 161.9128 109.277 111.5012 109.3368 111.9277 105.488 109.1121 110.7 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 13 16 11 16 19 7 13 16 5 12 7 5 3 2 5 12 7 5 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.0356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2336 166.3836 172.0986 166.6402 177.3401 180.7232 166.1572 178.5576 183.3316 181.5421 198.7021 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 15 15 9 9 15 15 17 17 6 9 17 8 8 8 10 10 10 2 2 4 4 12 14 6 21 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 19 19 20 22 22 22 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00042 0.00079 0.00124 0.00191 0.00210 0.00370 0.00441 0.00474 0.00539 0.00610 0.00691 0.00795 0.00827 0.00991 0.01165 0.01182 0.01261 0.01345 0.01508 0.01645 0.01836 0.01871 0.01961 0.02079 0.02121 0.02314 0.02536 0.02694 0.03077 0.03137 0.03522 0.03692 0.04035 0.04368 0.04743 0.05271 0.05487 0.05861 0.06107 0.06483 0.07235 0.07979 0.08645 0.08793 0.09848 0.10218 0.13566 0.14830 0.17518 0.22470 0.26505 0.28238 0.30016 0.33514 0.34616 0.37328 0.40039 0.40898 0.44395 0.46495 0.48667 0.49169 0.49504 0.49666 0.53722 0.53950 0.54299 0.54331 Angle between quadratic step and forces= 73.03 degrees. 1 2 3 0.00130637 0.00000276 0.00000000 0.00000404 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.93279 1.94446 1.96022 2.88245 2.88913 1.81632 1.87476 1.81841 3.56839 3.48969 3.21193 2.78762 1.81596 2.76521 1.88738 3.10077 1.83716 1.84113 1.85006 1.83768 1.84126 1.81989 3.45093 2.68132 2.60400 2.76070 1.89194 1.91126 1.81689 1.87253 1.76648 1.80075 2.18792 2.12479 1.65112 2.09705 2.15968 1.94256 2.17149 1.82975 1.89339 1.92061 1.96780 1.82797 2.83563 2.00167 1.78649 1.81753 1.82551 2.03951 1.82852 2.82591 1.90724 1.94606 1.90829 1.95351 1.84111 1.90436 1.93208 2.96768 3.14567 2.90394 3.00369 2.90842 3.09517 3.15421 2.89999 3.11642 3.19974 3.16851 3.46801 2.18366 -1.46242 -2.11485 0.52225 3.14071 -0.96845 -1.22039 0.95362 0.25609 2.16635 -1.73039 0.17987 1.96093 0.12466 -2.24792 2.19901 0.18568 -1.65058 -2.60714 1.71393 1.32189 -0.64022 -0.34353 -2.30564 -0.99930 -3.10776 0.82322 1.12604 -2.98836 -0.88100 -2.44606 -0.27727 1.83009 -0.73499 1.24404 1.59053 -2.71363 -1.58572 0.50237 -0.24006 1.91475 -1.53006 2.59273 0.54361 -1.55788 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00006 -0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00013 0.00026 -0.00097 -0.00000 -0.00014 -0.00003 0.00082 0.00111 0.00022 0.00034 0.00000 -0.00009 0.00006 -0.00070 0.00001 -0.00007 -0.00004 -0.00002 -0.00005 -0.00002 0.00054 0.00032 -0.00007 -0.00030 -0.00005 -0.00022 0.00006 0.00009 0.00145 -0.00067 0.00200 -0.00170 -0.00110 0.00033 -0.00039 -0.00005 -0.00167 -0.00003 -0.00003 0.00023 0.00063 0.00030 -0.00209 -0.00048 0.00020 0.00009 0.00153 0.00073 0.00021 -0.00082 -0.00015 0.00004 0.00024 -0.00007 -0.00008 0.00002 0.00046 0.00004 0.00029 -0.00030 -0.00028 -0.00001 0.00151 0.00020 0.00030 -0.00021 -0.00028 0.00000 -0.00019 -0.00036 -0.00054 -0.00055 -0.00072 0.00276 0.00124 0.00271 0.00119 -0.00047 -0.00034 -0.00033 -0.00020 0.00074 0.00044 -0.00108 -0.00138 -0.00059 -0.00089 0.00174 0.00019 -0.00203 -0.00358 -0.00095 -0.00250 0.00270 -0.00009 0.00196 0.00018 0.00001 0.00022 0.00000 -0.00016 0.00005 0.00038 0.00119 -0.00190 -0.00109 -0.00274 -0.00194 0.00492 0.00660 -0.00403 0.00065 0.00075 0.00087 0.00000 0.00024 -0.00013 0.00026 -0.00096 -0.00000 -0.00014 -0.00003 0.00082 0.00111 0.00022 0.00034 0.00000 -0.00009 0.00006 -0.00070 0.00001 -0.00007 -0.00004 -0.00002 -0.00005 -0.00002 0.00054 0.00032 -0.00007 -0.00030 -0.00005 -0.00022 0.00006 0.00008 0.00145 -0.00067 0.00200 -0.00170 -0.00110 0.00033 -0.00039 -0.00005 -0.00167 -0.00003 -0.00003 0.00023 0.00063 0.00030 -0.00209 -0.00048 0.00020 0.00009 0.00152 0.00073 0.00020 -0.00082 -0.00015 0.00004 0.00024 -0.00007 -0.00008 0.00002 0.00046 0.00004 0.00029 -0.00030 -0.00028 -0.00001 0.00151 0.00020 0.00030 -0.00021 -0.00028 -0.00000 -0.00019 -0.00036 -0.00053 -0.00055 -0.00072 0.00276 0.00124 0.00271 0.00119 -0.00047 -0.00034 -0.00033 -0.00020 0.00074 0.00044 -0.00108 -0.00138 -0.00059 -0.00090 0.00174 0.00019 -0.00203 -0.00358 -0.00095 -0.00250 0.00271 -0.00009 0.00196 0.00018 0.00001 0.00022 0.00000 -0.00016 0.00005 0.00038 0.00119 -0.00190 -0.00109 -0.00274 -0.00194 0.00492 0.00660 -0.00403 0.00065 0.00075 0.00087 1.93279 1.94470 1.96009 2.88270 2.88817 1.81632 1.87462 1.81838 3.56921 3.49080 3.21215 2.78796 1.81597 2.76512 1.88744 3.10007 1.83717 1.84106 1.85002 1.83766 1.84121 1.81987 3.45148 2.68164 2.60393 2.76039 1.89189 1.91104 1.81695 1.87261 1.76792 1.80008 2.18992 2.12310 1.65002 2.09738 2.15929 1.94250 2.16982 1.82971 1.89337 1.92084 1.96843 1.82827 2.83355 2.00119 1.78670 1.81761 1.82704 2.04025 1.82872 2.82509 1.90710 1.94610 1.90853 1.95344 1.84103 1.90438 1.93254 2.96772 3.14596 2.90365 3.00341 2.90841 3.09668 3.15442 2.90029 3.11621 3.19946 3.16851 3.46781 2.18330 -1.46296 -2.11540 0.52153 -3.13971 -0.96722 -1.21768 0.95481 0.25562 2.16601 -1.73072 0.17967 1.96167 0.12510 -2.24900 2.19762 0.18509 -1.65148 -2.60540 1.71412 1.31986 -0.64380 -0.34448 -2.30814 -0.99660 -3.10785 0.82518 1.12622 -2.98835 -0.88078 -2.44605 -0.27743 1.83013 -0.73461 1.24523 1.58863 -2.71472 -1.58846 0.50044 -0.23514 1.92135 -1.53409 2.59338 0.54436 -1.55702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.007192 0.001306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.656276e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0316663651 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) -0.0265371579 0.000000 1.022789 0.000000 1.028964 1.664111 0.000000 3.221154 2.215341 3.795863 0.000000 4.450836 4.376835 3.681638 5.304970 0.000000 4.813736 4.850885 4.066196 5.868950 0.992078 0.000000 2.505681 3.020179 2.857045 4.578104 5.062668 4.932241 0.000000 1.037306 1.682456 1.629364 3.612695 4.630545 4.789365 1.475143 0.000000 5.257254 5.147178 4.446771 5.944830 0.962259 1.574023 6.014893 5.525555 0.000000 3.130392 3.729050 3.564439 5.263890 5.973096 5.798945 0.960967 2.126872 6.920138 0.000000 2.538813 1.525325 2.947055 0.961157 4.444338 5.038894 4.117675 3.038470 5.098543 4.890048 0.000000 2.905205 2.025915 3.107870 1.590604 3.776605 4.308055 4.032640 3.201134 4.451338 4.898052 0.998759 0.000000 3.747177 3.182678 3.642455 3.156397 2.832591 3.128219 4.117754 3.748723 3.542252 5.053425 2.622548 1.640857 0.000000 3.629097 3.253086 3.572606 3.559700 3.066536 3.084529 3.417002 3.367526 3.903739 4.329307 3.052770 2.175082 0.972185 0.000000 3.901719 3.475481 3.535953 3.795328 1.888311 2.297482 4.439040 4.004371 2.568012 5.398127 3.097929 2.208601 0.974285 1.541494 0.000000 2.542200 3.064145 1.528862 4.978147 2.796325 3.095428 3.615651 2.850562 3.461799 4.337654 4.045726 3.926358 3.915584 3.845077 3.444649 0.000000 3.089628 3.338793 2.132178 4.926203 1.846665 2.286818 4.102616 3.405183 2.491146 4.926815 3.974007 3.666787 3.396195 3.461162 2.745082 0.979012 0.000000 2.835321 3.476908 1.979776 5.428210 3.020559 3.002061 3.151003 2.788209 3.773482 3.815449 4.540531 4.325046 4.084745 3.786251 3.670522 0.972459 1.539216 0.000000 5.463338 5.670177 4.819498 6.818102 2.673902 1.699681 4.768548 5.122379 3.210003 5.486673 6.056902 5.307221 3.999480 3.546623 3.455911 3.895102 3.408257 3.361080 0.000000 4.861409 5.195190 4.268881 6.548795 2.996829 2.161677 3.944864 4.415423 3.702204 4.602990 5.788226 5.135317 4.015935 3.419794 3.600485 3.446687 3.192537 2.742267 0.974352 0.000000 5.891797 6.004946 5.373859 6.922301 3.234340 2.301142 4.947245 5.458070 3.768029 5.646996 6.253840 5.426314 3.976363 3.439496 3.590661 4.641899 4.147929 4.103383 0.963044 1.534648 0.000000 3.482468 3.903800 3.468857 5.314097 4.490596 4.098928 1.463287 2.591359 5.432509 2.021451 4.769565 4.383355 3.890261 3.025573 4.070641 3.665672 3.923461 2.968166 3.551075 2.712027 3.632689 0.000000 3.784294 3.846474 3.766209 4.746615 3.908217 3.535134 2.350607 3.074605 4.833084 3.104615 4.257405 3.630797 2.786566 1.831374 3.090522 3.954942 3.884369 3.463814 3.161512 2.639380 2.996446 1.418893 0.000000 4.716236 5.175518 4.766767 6.482570 5.659347 5.116248 2.349067 3.745425 6.568232 2.368059 6.032159 5.642697 5.065751 4.131391 5.287483 4.905909 5.192037 4.100653 4.170727 3.331241 4.082033 1.377977 2.317836 0.000000 3.607223 4.189329 3.185622 5.899386 3.788247 3.326520 2.385604 2.984220 4.654810 2.933728 5.168675 4.776043 4.181067 3.485289 4.013748 2.788758 3.061552 1.894997 2.768934 1.826156 3.206407 1.460897 2.292277 2.313283 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:1.4937,-1.7266,1.1309;2.1824,-1.6178,.3825;1.3574,-.812,1.5823;3.4957,-1.8092,-1.3912;1.1325,2.6304,.2964;.1708,2.788,.1107;-.7998,-2.0474,.1742;.567,-1.946,.7196;1.5358,3.488,.4635;-1.3545,-2.7993,.3986;3.1247,-1.204,-.7432;2.6399,-.4783,-1.2289;1.6106,.7008,-1.7214;.6978,.3661,-1.7253;1.5925,1.4628,-1.1145;.841,.5252,2.1138;1.1013,1.3047,1.5816;-.1179,.4496,1.9711;-1.5036,2.6578,-.1504;-1.7408,1.7835,.2084;-1.8007,2.6361,-1.0662;-1.6057,-.8912,-.2196;-.9818,-.2358,-1.3125;-2.9027,-1.2548,-.5099;-1.6145,.085,.8673; 0.7354519 0.6086626 0.4705197 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926087673 -860.032926088 1 8.574104596123e+02 -3.680207170835e+03 1.142758655928e+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= 3.56D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.55D+00 1.97D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.64D-02 2.10D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.34D-07 4.23D-05. 58 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.03D-13 6.48D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.96D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 438 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.363 -0.189 77.982 -0.253 -0.046 68.416 91.752 1.373 90.623 0.013 0.096 84.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4152.500S Mon Apr 24 22:29:15 2023 -24.65319 -24.64709 -24.63428 -19.19281 -19.16064 -19.15385 -19.15135 -19.15047 -19.14179 -19.13417 -6.86143 -1.20110 -1.15859 -1.15519 -1.10049 -1.05489 -1.04565 -1.04015 -1.03413 -1.02566 -1.01988 -0.60738 -0.59285 -0.58849 -0.57763 -0.57025 -0.56094 -0.55863 -0.54924 -0.52833 -0.50484 -0.49920 -0.46733 -0.46021 -0.43856 -0.43230 -0.42415 -0.42049 -0.41408 -0.40878 -0.39390 -0.39330 -0.38913 -0.36995 -0.36481 -0.35655 -0.35461 -0.34853 -0.34517 -0.33864 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04047 0.06174 0.06907 0.08163 0.08658 0.09896 0.11218 0.11458 0.12173 0.13249 0.13594 0.13848 0.14025 0.14445 0.16022 0.16937 0.17283 0.17958 0.18279 0.18745 0.20531 0.20753 0.21873 0.22104 0.22660 0.23042 0.23241 0.23417 0.24261 0.24751 0.25338 0.25616 0.25849 0.26914 0.27844 0.28755 0.28911 0.29440 0.30715 0.30820 0.31551 0.31861 0.32844 0.33969 0.34508 0.36337 0.36538 0.37290 0.39297 0.41373 0.42509 0.43783 0.43889 0.45459 0.46401 0.47626 0.48306 0.49463 0.51018 0.51783 0.52815 0.53138 0.53922 0.54243 0.56268 0.57080 0.58725 0.59387 0.60001 0.60686 0.62773 0.64588 0.64956 0.65634 0.67452 0.75714 0.90940 0.92221 0.93711 0.94779 0.95853 0.96227 0.97144 0.97691 0.98370 0.99426 1.00020 1.01543 1.03537 1.04506 1.05196 1.05961 1.06525 1.07763 1.08262 1.08773 1.09770 1.11832 1.17512 1.19642 1.22898 1.24159 1.25349 1.27069 1.27241 1.30217 1.31205 1.33714 1.33955 1.34747 1.35341 1.35954 1.37478 1.38877 1.39127 1.39539 1.40348 1.41129 1.42306 1.44327 1.45206 1.47172 1.47635 1.48901 1.49442 1.50767 1.52381 1.53481 1.55273 1.56648 1.57959 1.58511 1.59763 1.62442 1.64294 1.66309 1.68628 1.70233 1.73739 1.74807 1.76174 1.78545 1.82229 1.84335 1.87214 1.96734 2.00402 2.01202 2.03837 2.04935 2.07259 2.07712 2.13411 2.14785 2.17532 2.20444 2.23881 2.25296 2.26283 2.29524 2.29874 2.33140 2.36224 2.37323 2.40940 2.43186 2.47454 2.50535 2.52549 2.58784 2.60281 2.64290 2.67110 2.70137 2.71503 2.73500 2.74984 2.78744 2.83253 2.87897 3.04939 3.06918 3.08484 3.10450 3.10872 3.11563 3.12111 3.13780 3.14441 3.15595 3.16805 3.20673 3.23191 3.25266 3.27324 3.28876 3.30287 3.31905 3.34060 3.35751 3.49014 3.56693 3.64912 3.66774 3.67147 3.71905 3.75012 3.78311 3.80296 3.80627 3.81582 3.82614 3.84415 3.85264 3.86523 3.87855 3.87991 3.88470 3.89226 3.90187 3.92306 3.93959 3.94462 3.98266 4.09182 4.22812 4.23598 4.36568 4.64407 4.67627 4.93770 4.95913 4.98102 4.99432 5.00229 5.02539 5.09323 5.24024 5.33080 5.37469 5.39156 5.40227 5.46151 5.54119 5.60735 5.62858 5.64135 5.65019 5.70103 5.72183 5.78249 6.32133 6.33612 6.38151 6.41813 6.44276 6.46013 6.54480 6.62072 6.67681 14.54707 49.83980 49.87000 49.88846 49.89821 49.91742 49.93406 49.93530 66.84282 66.84851 66.85145 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 -0.629536 0.480234 0.420156 0.289261 -0.770621 0.413131 -0.826973 0.491590 0.315883 0.316211 -0.688576 0.394634 -0.572069 0.272702 0.337573 -0.585915 0.374678 0.276419 -0.563684 0.286304 0.267515 0.964973 -0.444185 -0.345807 -0.473896 -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 0.762444 -0.041607 -0.510762 -0.004681 0.038206 0.065181 -0.009865 0.964973 -0.444185 -0.345807 -0.473896 -0.00000 1.26492668e+00 2.29201105e-01 -1.17854075e-01 7.93634982e+01 -1.89302044e-01 7.79824974e+01 -2.53477082e-01 -4.56056643e-02 6.84157020e+01 -4.8439 0.0004 0.0007 0.0008 0.7513 4.7299 40.8388 44.5402 50.6648 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 40.8321 44.5332 50.6621 62.7551 72.7333 78.7764 81.4415 109.4986 152.0725 163.8663 175.0240 181.0199 210.6831 248.0777 258.7428 266.1573 280.1011 294.0418 296.7136 333.7851 344.3266 354.9616 361.6425 390.3208 416.7219 441.5380 487.5294 496.3397 513.4747 528.1245 534.2611 568.3083 627.5671 669.3935 678.3139 723.2660 737.7431 791.5683 858.9520 907.6910 923.7115 959.9223 986.0925 1010.0501 1052.8211 1101.7136 1239.2005 1432.3162 1642.5899 1647.7501 1669.9640 1697.9712 1719.9819 1736.9996 1821.7024 2485.6369 2636.1830 2860.3790 3180.2718 3288.5919 3557.5766 3640.2737 3650.6742 3699.5736 3714.8197 3869.6289 3875.3798 3884.3006 3888.2883 6.8429 5.6562 5.9041 6.1826 5.9704 8.7771 6.2825 6.0755 6.6676 6.8208 5.6962 4.7537 5.1238 1.2985 1.1886 3.6000 4.7634 4.1269 1.5260 1.2139 4.3989 5.3171 5.3032 4.8079 1.1671 1.0875 5.0048 11.3983 1.1588 5.3766 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0329261 1.326E-9 2.356E-5 0.1907007 0.2102884 -859.8226377 -859.8216935 -859.8897137 -1.1060263,-5.0423072,6.1483335,-4.6109822,-5.6616221,3.3821475 C01 [X(B1F3H14O7)] 1.1825661 0.2110335 0.4727204 -1.1129764 -0.0928606 -0.1500771 -0.0948625 -0.6997873 0.0958779 -0.1550414 0.0923182 -1.1056171 0.7782239 -0.3442883 0.433842 -0.3949643 0.529322 -0.2578457 0.4136722 -0.2179864 0.5853157 0.3008722 0.0257102 -0.2585638 0.0337925 0.3224624 -0.0424393 -0.250792 -0.0260076 1.246434 0.3299224 0.0266675 0.0116718 0.0359759 0.2479669 0.0810082 0.018739 0.0212774 0.2783889 -0.8501349 -0.0541832 -0.0687424 -0.071206 -0.7939397 -0.0079639 -0.1251067 -0.0286337 -0.6898852 0.731754 0.2703407 0.227943 0.2642462 0.4231509 0.1103393 0.2047135 0.1055648 0.3335551 -0.8531861 -0.1912062 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0.3183412 0.447634 0.1256024 0.0076519 0.0949497 0.3841905 -0.0527642 0.0058358 -0.0431233 0.2967446 -0.7630652 -0.0113786 -0.1012672 -0.0118 -0.5960283 -0.1999543 -0.0924982 -0.1924391 -0.6901175 0.3812809 -0.1210768 -0.1024758 -0.153909 0.3711412 0.1750082 -0.0748157 0.1286505 0.4588245 0.2588664 -0.050849 0.0318947 -0.0155208 0.2734687 0.0567752 0.026341 0.0894549 0.3355784 1.9643532 0.0101736 -0.0727394 0.0575521 1.7626422 0.070053 -0.0952742 0.1566338 1.8913472 -0.9494009 0.2783249 -0.0800419 0.2988253 -0.7352308 0.0606181 -0.0853271 0.0335307 -0.5232113 -1.0401887 -0.2509506 -0.0810368 -0.2726765 -0.5818005 -0.0690549 -0.101631 -0.0936073 -0.4995968 -0.6882803 -0.0833162 0.2282647 -0.116731 -0.6951966 0.1286237 0.2656341 0.1213113 -0.988169 78.6981633|1.0265752|70.1138965|0.3300363|3.7293198|76.9496378 -0.000011386 -0.000007767 0.000008062 -0.000017511 0.000016428 0.000004597 0.000027450 -0.000007415 -0.000030793 -0.000014920 0.000014560 -0.000004031 -0.000010356 -0.000059246 -0.000027737 0.000026729 0.000014025 -0.000002249 0.000010008 -0.000019004 0.000010458 0.000004083 0.000000604 0.000003418 -0.000012458 0.000016229 0.000003516 -0.000004488 -0.000006016 -0.000001761 0.000018906 -0.000028725 -0.000011936 0.000011014 -0.000009671 -0.000007392 -0.000040327 0.000014561 -0.000013195 0.000010810 -0.000002862 0.000005725 0.000033974 0.000011780 0.000019949 -0.000031854 -0.000008275 -0.000005479 -0.000007945 0.000015790 0.000032628 0.000012269 0.000009561 0.000000729 0.000007642 0.000027156 0.000025385 -0.000012910 -0.000020589 -0.000019929 -0.000002906 0.000001352 -0.000003320 -0.000060717 0.000089128 -0.000050103 0.000041624 -0.000035344 0.000013879 0.000030297 0.000009681 0.000006941 -0.000007027 -0.000035943 0.000042639 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:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF30 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 51 820.0316663651 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) -0.0265371579 0.000000 1.022789 0.000000 1.028964 1.664111 0.000000 3.221154 2.215341 3.795863 0.000000 4.450836 4.376835 3.681638 5.304970 0.000000 4.813736 4.850885 4.066196 5.868950 0.992078 0.000000 2.505681 3.020179 2.857045 4.578104 5.062668 4.932241 0.000000 1.037306 1.682456 1.629364 3.612695 4.630545 4.789365 1.475143 0.000000 5.257254 5.147178 4.446771 5.944830 0.962259 1.574023 6.014893 5.525555 0.000000 3.130392 3.729050 3.564439 5.263890 5.973096 5.798945 0.960967 2.126872 6.920138 0.000000 2.538813 1.525325 2.947055 0.961157 4.444338 5.038894 4.117675 3.038470 5.098543 4.890048 0.000000 2.905205 2.025915 3.107870 1.590604 3.776605 4.308055 4.032640 3.201134 4.451338 4.898052 0.998759 0.000000 3.747177 3.182678 3.642455 3.156397 2.832591 3.128219 4.117754 3.748723 3.542252 5.053425 2.622548 1.640857 0.000000 3.629097 3.253086 3.572606 3.559700 3.066536 3.084529 3.417002 3.367526 3.903739 4.329307 3.052770 2.175082 0.972185 0.000000 3.901719 3.475481 3.535953 3.795328 1.888311 2.297482 4.439040 4.004371 2.568012 5.398127 3.097929 2.208601 0.974285 1.541494 0.000000 2.542200 3.064145 1.528862 4.978147 2.796325 3.095428 3.615651 2.850562 3.461799 4.337654 4.045726 3.926358 3.915584 3.845077 3.444649 0.000000 3.089628 3.338793 2.132178 4.926203 1.846665 2.286818 4.102616 3.405183 2.491146 4.926815 3.974007 3.666787 3.396195 3.461162 2.745082 0.979012 0.000000 2.835321 3.476908 1.979776 5.428210 3.020559 3.002061 3.151003 2.788209 3.773482 3.815449 4.540531 4.325046 4.084745 3.786251 3.670522 0.972459 1.539216 0.000000 5.463338 5.670177 4.819498 6.818102 2.673902 1.699681 4.768548 5.122379 3.210003 5.486673 6.056902 5.307221 3.999480 3.546623 3.455911 3.895102 3.408257 3.361080 0.000000 4.861409 5.195190 4.268881 6.548795 2.996829 2.161677 3.944864 4.415423 3.702204 4.602990 5.788226 5.135317 4.015935 3.419794 3.600485 3.446687 3.192537 2.742267 0.974352 0.000000 5.891797 6.004946 5.373859 6.922301 3.234340 2.301142 4.947245 5.458070 3.768029 5.646996 6.253840 5.426314 3.976363 3.439496 3.590661 4.641899 4.147929 4.103383 0.963044 1.534648 0.000000 3.482468 3.903800 3.468857 5.314097 4.490596 4.098928 1.463287 2.591359 5.432509 2.021451 4.769565 4.383355 3.890261 3.025573 4.070641 3.665672 3.923461 2.968166 3.551075 2.712027 3.632689 0.000000 3.784294 3.846474 3.766209 4.746615 3.908217 3.535134 2.350607 3.074605 4.833084 3.104615 4.257405 3.630797 2.786566 1.831374 3.090522 3.954942 3.884369 3.463814 3.161512 2.639380 2.996446 1.418893 0.000000 4.716236 5.175518 4.766767 6.482570 5.659347 5.116248 2.349067 3.745425 6.568232 2.368059 6.032159 5.642697 5.065751 4.131391 5.287483 4.905909 5.192037 4.100653 4.170727 3.331241 4.082033 1.377977 2.317836 0.000000 3.607223 4.189329 3.185622 5.899386 3.788247 3.326520 2.385604 2.984220 4.654810 2.933728 5.168675 4.776043 4.181067 3.485289 4.013748 2.788758 3.061552 1.894997 2.768934 1.826156 3.206407 1.460897 2.292277 2.313283 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:1.4937,-1.7266,1.1309;2.1824,-1.6178,.3825;1.3574,-.812,1.5823;3.4957,-1.8092,-1.3912;1.1325,2.6304,.2964;.1708,2.788,.1107;-.7998,-2.0474,.1742;.567,-1.946,.7196;1.5358,3.488,.4635;-1.3545,-2.7993,.3986;3.1247,-1.204,-.7432;2.6399,-.4783,-1.2289;1.6106,.7008,-1.7214;.6978,.3661,-1.7253;1.5925,1.4628,-1.1145;.841,.5252,2.1138;1.1013,1.3047,1.5816;-.1179,.4496,1.9711;-1.5036,2.6578,-.1504;-1.7408,1.7835,.2084;-1.8007,2.6361,-1.0662;-1.6057,-.8912,-.2196;-.9818,-.2358,-1.3125;-2.9027,-1.2548,-.5099;-1.6145,.085,.8673; 0.7354519 0.6086626 0.4705197 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926087669 -860.032926088 1 8.574104654923e+02 -3.680207173235e+03 1.142758652448e+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. PT69.900S Mon Apr 24 22:29:25 2023 -24.65319 -24.64710 -24.63428 -19.19281 -19.16064 -19.15385 -19.15135 -19.15047 -19.14179 -19.13417 -6.86143 -1.20110 -1.15859 -1.15519 -1.10049 -1.05489 -1.04565 -1.04015 -1.03413 -1.02566 -1.01988 -0.60738 -0.59285 -0.58849 -0.57763 -0.57025 -0.56094 -0.55863 -0.54924 -0.52833 -0.50484 -0.49920 -0.46733 -0.46021 -0.43856 -0.43230 -0.42415 -0.42049 -0.41408 -0.40878 -0.39390 -0.39330 -0.38913 -0.36995 -0.36481 -0.35655 -0.35461 -0.34853 -0.34517 -0.33864 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04047 0.06174 0.06907 0.08163 0.08658 0.09896 0.11218 0.11458 0.12173 0.13249 0.13594 0.13848 0.14025 0.14445 0.16022 0.16937 0.17283 0.17958 0.18279 0.18745 0.20531 0.20753 0.21873 0.22104 0.22660 0.23042 0.23241 0.23417 0.24261 0.24751 0.25338 0.25616 0.25849 0.26914 0.27844 0.28755 0.28911 0.29440 0.30715 0.30820 0.31551 0.31861 0.32844 0.33969 0.34508 0.36337 0.36538 0.37290 0.39297 0.41373 0.42509 0.43783 0.43889 0.45459 0.46401 0.47626 0.48306 0.49463 0.51018 0.51783 0.52815 0.53138 0.53922 0.54243 0.56268 0.57080 0.58725 0.59387 0.60001 0.60686 0.62773 0.64588 0.64956 0.65634 0.67452 0.75714 0.90940 0.92221 0.93711 0.94779 0.95853 0.96227 0.97144 0.97691 0.98370 0.99426 1.00020 1.01543 1.03537 1.04506 1.05196 1.05961 1.06525 1.07763 1.08262 1.08773 1.09770 1.11832 1.17512 1.19642 1.22898 1.24159 1.25349 1.27069 1.27241 1.30217 1.31205 1.33714 1.33955 1.34747 1.35341 1.35954 1.37478 1.38877 1.39127 1.39539 1.40348 1.41129 1.42306 1.44327 1.45206 1.47172 1.47635 1.48901 1.49442 1.50767 1.52381 1.53481 1.55273 1.56648 1.57959 1.58511 1.59763 1.62442 1.64294 1.66309 1.68628 1.70233 1.73739 1.74807 1.76174 1.78545 1.82229 1.84335 1.87214 1.96734 2.00402 2.01202 2.03837 2.04935 2.07259 2.07712 2.13411 2.14785 2.17532 2.20444 2.23881 2.25296 2.26283 2.29524 2.29874 2.33140 2.36224 2.37323 2.40940 2.43186 2.47454 2.50535 2.52549 2.58784 2.60281 2.64290 2.67110 2.70137 2.71503 2.73500 2.74984 2.78744 2.83253 2.87897 3.04939 3.06918 3.08484 3.10450 3.10872 3.11563 3.12111 3.13780 3.14441 3.15595 3.16805 3.20673 3.23191 3.25266 3.27324 3.28876 3.30287 3.31905 3.34060 3.35751 3.49014 3.56693 3.64912 3.66774 3.67147 3.71905 3.75012 3.78311 3.80296 3.80627 3.81582 3.82614 3.84415 3.85264 3.86523 3.87855 3.87991 3.88470 3.89226 3.90187 3.92306 3.93959 3.94462 3.98266 4.09182 4.22812 4.23598 4.36568 4.64407 4.67627 4.93770 4.95913 4.98102 4.99432 5.00229 5.02539 5.09323 5.24024 5.33080 5.37469 5.39156 5.40227 5.46151 5.54119 5.60735 5.62858 5.64135 5.65019 5.70103 5.72183 5.78249 6.32133 6.33612 6.38151 6.41813 6.44276 6.46013 6.54480 6.62072 6.67681 14.54707 49.83980 49.87000 49.88846 49.89821 49.91742 49.93406 49.93530 66.84282 66.84851 66.85145 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 -0.629536 0.480234 0.420156 0.289261 -0.770621 0.413131 -0.826973 0.491590 0.315883 0.316211 -0.688576 0.394634 -0.572069 0.272702 0.337573 -0.585915 0.374678 0.276419 -0.563685 0.286304 0.267516 0.964973 -0.444185 -0.345807 -0.473896 -0.00000 3.2151 0.5826 -0.2996 3.2812 -73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670 -7.5306 14.6302 -7.0996 -1.5876 -3.4827 -0.4670 28.7515 9.1119 -10.8136 21.1460 -0.6352 -12.4259 -6.9725 -2.9738 -5.8195 29.1134 -1380.2053 -875.1901 -589.2006 -72.1582 -53.4067 112.3920 -0.8806 -15.1634 8.1336 -328.8179 -291.5298 -253.3444 26.1988 -4.6156 -34.8617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329261 RMSD=2.074e-09 Dipole=1.1825662,0.2110335,0.4727206 Quadrupole=-1.1060245,-5.042308,6.1483325,-4.6109834,-5.6616198,3.3821461 PG=C01 [X(B1F3H14O7)] 0 0.1713552525 1.9672328945 1.6036549572 0 0.8751317718 1.4644918533 2.1495925245 0 0.5225856358 2.0761034222 0.6426388264 0 2.0301758447 0.3040572382 3.6419060062 0 2.3826361008 -0.1415962204 -1.6325489329 0 1.6959708816 -0.6469424901 -2.1398305736 0 -1.8023016124 0.4932575555 1.1448364122 0 -0.6735580527 1.3747560859 1.4983130686 0 3.1757079403 -0.1116220973 -2.1766819585 0 -2.7008488764 0.7432632168 1.3762841007 0 1.9958961076 0.6085884573 2.7309126449 0 2.0488410967 -0.1866633705 2.129005974 0 1.9058963842 -1.2823515335 0.9159738761 0 0.9672826878 -1.4672988954 0.7429367824 0 2.2540162719 -0.952859634 0.06775294 0 0.7876061605 2.0221358133 -0.8621110201 0 1.4896044743 1.395137736 -1.1314369779 0 -0.0309245206 1.6231583751 -1.2034323344 0 0.2689219673 -1.3549450015 -2.7324345855 0 -0.4494031114 -0.8516283323 -2.3081192897 0 0.1040100955 -2.2716929194 -2.4878287669 0 -1.7836476071 -0.4383061451 0.0165410088 0 -0.7944036909 -1.4297375011 0.2439563459 0 -3.0264433706 -0.9920037731 -0.2018605624 0 -1.3569260411 0.2694598065 -1.1881151643 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF30 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 51 820.0316663651 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) -0.0265371579 0.000000 1.022789 0.000000 1.028964 1.664111 0.000000 3.221154 2.215341 3.795863 0.000000 4.450836 4.376835 3.681638 5.304970 0.000000 4.813736 4.850885 4.066196 5.868950 0.992078 0.000000 2.505681 3.020179 2.857045 4.578104 5.062668 4.932241 0.000000 1.037306 1.682456 1.629364 3.612695 4.630545 4.789365 1.475143 0.000000 5.257254 5.147178 4.446771 5.944830 0.962259 1.574023 6.014893 5.525555 0.000000 3.130392 3.729050 3.564439 5.263890 5.973096 5.798945 0.960967 2.126872 6.920138 0.000000 2.538813 1.525325 2.947055 0.961157 4.444338 5.038894 4.117675 3.038470 5.098543 4.890048 0.000000 2.905205 2.025915 3.107870 1.590604 3.776605 4.308055 4.032640 3.201134 4.451338 4.898052 0.998759 0.000000 3.747177 3.182678 3.642455 3.156397 2.832591 3.128219 4.117754 3.748723 3.542252 5.053425 2.622548 1.640857 0.000000 3.629097 3.253086 3.572606 3.559700 3.066536 3.084529 3.417002 3.367526 3.903739 4.329307 3.052770 2.175082 0.972185 0.000000 3.901719 3.475481 3.535953 3.795328 1.888311 2.297482 4.439040 4.004371 2.568012 5.398127 3.097929 2.208601 0.974285 1.541494 0.000000 2.542200 3.064145 1.528862 4.978147 2.796325 3.095428 3.615651 2.850562 3.461799 4.337654 4.045726 3.926358 3.915584 3.845077 3.444649 0.000000 3.089628 3.338793 2.132178 4.926203 1.846665 2.286818 4.102616 3.405183 2.491146 4.926815 3.974007 3.666787 3.396195 3.461162 2.745082 0.979012 0.000000 2.835321 3.476908 1.979776 5.428210 3.020559 3.002061 3.151003 2.788209 3.773482 3.815449 4.540531 4.325046 4.084745 3.786251 3.670522 0.972459 1.539216 0.000000 5.463338 5.670177 4.819498 6.818102 2.673902 1.699681 4.768548 5.122379 3.210003 5.486673 6.056902 5.307221 3.999480 3.546623 3.455911 3.895102 3.408257 3.361080 0.000000 4.861409 5.195190 4.268881 6.548795 2.996829 2.161677 3.944864 4.415423 3.702204 4.602990 5.788226 5.135317 4.015935 3.419794 3.600485 3.446687 3.192537 2.742267 0.974352 0.000000 5.891797 6.004946 5.373859 6.922301 3.234340 2.301142 4.947245 5.458070 3.768029 5.646996 6.253840 5.426314 3.976363 3.439496 3.590661 4.641899 4.147929 4.103383 0.963044 1.534648 0.000000 3.482468 3.903800 3.468857 5.314097 4.490596 4.098928 1.463287 2.591359 5.432509 2.021451 4.769565 4.383355 3.890261 3.025573 4.070641 3.665672 3.923461 2.968166 3.551075 2.712027 3.632689 0.000000 3.784294 3.846474 3.766209 4.746615 3.908217 3.535134 2.350607 3.074605 4.833084 3.104615 4.257405 3.630797 2.786566 1.831374 3.090522 3.954942 3.884369 3.463814 3.161512 2.639380 2.996446 1.418893 0.000000 4.716236 5.175518 4.766767 6.482570 5.659347 5.116248 2.349067 3.745425 6.568232 2.368059 6.032159 5.642697 5.065751 4.131391 5.287483 4.905909 5.192037 4.100653 4.170727 3.331241 4.082033 1.377977 2.317836 0.000000 3.607223 4.189329 3.185622 5.899386 3.788247 3.326520 2.385604 2.984220 4.654810 2.933728 5.168675 4.776043 4.181067 3.485289 4.013748 2.788758 3.061552 1.894997 2.768934 1.826156 3.206407 1.460897 2.292277 2.313283 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:1.4937,-1.7266,1.1309;2.1824,-1.6178,.3825;1.3574,-.812,1.5823;3.4957,-1.8092,-1.3912;1.1325,2.6304,.2964;.1708,2.788,.1107;-.7998,-2.0474,.1742;.567,-1.946,.7196;1.5358,3.488,.4635;-1.3545,-2.7993,.3986;3.1247,-1.204,-.7432;2.6399,-.4783,-1.2289;1.6106,.7008,-1.7214;.6978,.3661,-1.7253;1.5925,1.4628,-1.1145;.841,.5252,2.1138;1.1013,1.3047,1.5816;-.1179,.4496,1.9711;-1.5036,2.6578,-.1504;-1.7408,1.7835,.2084;-1.8007,2.6361,-1.0662;-1.6057,-.8912,-.2196;-.9818,-.2358,-1.3125;-2.9027,-1.2548,-.5099;-1.6145,.085,.8673; 0.7354519 0.6086626 0.4705197 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032926087669 -860.032926088 1 8.574104654923e+02 -3.680207173235e+03 1.142758652448e+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 7.6918 161.19 0.0216 0.000 51 52 0.69198 -859.750256252 2 Singlet-A 7.8286 158.37 0.0175 0.000 50 52 0.64079 50 53 -0.25269 50 54 -0.10506 3 Singlet-A 7.9320 156.31 0.0582 0.000 49 52 0.64084 49 53 0.22259 49 54 -0.10406 4 Singlet-A 8.1111 152.86 0.0090 0.000 46 52 -0.22938 48 52 0.63417 5 Singlet-A 8.2086 151.04 0.0857 0.000 46 52 0.59481 46 53 0.18509 46 55 0.11223 47 52 0.11327 48 52 0.26025 6 Singlet-A 8.2650 150.01 0.0471 0.000 46 52 -0.11451 47 52 0.58228 47 53 -0.14034 47 54 0.23411 51 53 -0.19761 7 Singlet-A 8.3808 147.94 0.0031 0.000 50 52 0.27866 50 53 0.57105 50 54 0.14832 51 53 -0.19359 8 Singlet-A 8.4386 146.93 0.0112 0.000 47 52 0.18597 50 53 0.19626 51 53 0.60564 51 54 -0.17273 51 55 0.10120 9 Singlet-A 8.6242 143.76 0.0115 0.000 45 52 0.66566 45 53 -0.17808 10 Singlet-A 8.7329 141.97 0.0191 0.000 44 52 -0.38343 51 53 0.16128 51 54 0.53193 11 Singlet-A 8.7564 141.59 0.0050 0.000 44 52 0.36524 49 52 -0.19965 49 53 0.43770 49 54 -0.11470 49 55 -0.15073 51 54 0.24990 12 Singlet-A 8.7652 141.45 0.0009 0.000 44 52 0.42431 49 52 0.17932 49 53 -0.39079 49 55 0.11389 51 54 0.25320 13 Singlet-A 8.8538 140.04 0.0036 0.000 48 53 0.64125 50 54 0.19072 14 Singlet-A 8.8907 139.45 0.0023 0.000 47 52 -0.10594 47 53 -0.14380 48 53 -0.23574 50 53 -0.16287 50 54 0.58835 15 Singlet-A 8.9477 138.57 0.0134 0.000 47 52 0.24872 47 53 0.41990 47 54 -0.34355 47 55 0.14025 50 54 0.23465 51 54 0.11688 51 55 0.10917 16 Singlet-A 8.9897 137.92 0.0095 0.000 46 52 0.15384 46 53 -0.27535 49 53 -0.17972 49 54 -0.24660 49 55 -0.30161 51 55 0.38794 17 Singlet-A 9.0186 137.48 0.0054 0.000 46 53 0.14436 49 53 0.13769 49 54 0.20898 49 55 0.24023 51 55 0.55023 18 Singlet-A 9.0479 137.03 0.0026 0.000 46 52 -0.17303 46 53 0.49201 46 55 0.15992 49 53 -0.15708 49 54 -0.23713 49 55 -0.24182 19 Singlet-A 9.1760 135.12 0.0355 0.000 43 52 0.16447 45 52 0.18326 45 53 0.61346 45 54 0.13132 20 Singlet-A 9.2111 134.60 0.0037 0.000 43 52 0.15512 45 53 -0.14938 47 53 0.40623 47 54 0.28626 48 54 -0.39842 PT3220.300S Mon Apr 24 22:36:14 2023 -24.65319 -24.64710 -24.63428 -19.19281 -19.16064 -19.15385 -19.15135 -19.15047 -19.14179 -19.13417 -6.86143 -1.20110 -1.15859 -1.15519 -1.10049 -1.05489 -1.04565 -1.04015 -1.03413 -1.02566 -1.01988 -0.60738 -0.59285 -0.58849 -0.57763 -0.57025 -0.56094 -0.55863 -0.54924 -0.52833 -0.50484 -0.49920 -0.46733 -0.46021 -0.43856 -0.43230 -0.42415 -0.42049 -0.41408 -0.40878 -0.39390 -0.39330 -0.38913 -0.36995 -0.36481 -0.35655 -0.35461 -0.34853 -0.34517 -0.33864 -0.33257 -0.01916 0.00156 0.01520 0.02535 0.04047 0.06174 0.06907 0.08163 0.08658 0.09896 0.11218 0.11458 0.12173 0.13249 0.13594 0.13848 0.14025 0.14445 0.16022 0.16937 0.17283 0.17958 0.18279 0.18745 0.20531 0.20753 0.21873 0.22104 0.22660 0.23042 0.23241 0.23417 0.24261 0.24751 0.25338 0.25616 0.25849 0.26914 0.27844 0.28755 0.28911 0.29440 0.30715 0.30820 0.31551 0.31861 0.32844 0.33969 0.34508 0.36337 0.36538 0.37290 0.39297 0.41373 0.42509 0.43783 0.43889 0.45459 0.46401 0.47626 0.48306 0.49463 0.51018 0.51783 0.52815 0.53138 0.53922 0.54243 0.56268 0.57080 0.58725 0.59387 0.60001 0.60686 0.62773 0.64588 0.64956 0.65634 0.67452 0.75714 0.90940 0.92221 0.93711 0.94779 0.95853 0.96227 0.97144 0.97691 0.98370 0.99426 1.00020 1.01543 1.03537 1.04506 1.05196 1.05961 1.06525 1.07763 1.08262 1.08773 1.09770 1.11832 1.17512 1.19642 1.22898 1.24159 1.25349 1.27069 1.27241 1.30217 1.31205 1.33714 1.33955 1.34747 1.35341 1.35954 1.37478 1.38877 1.39127 1.39539 1.40348 1.41129 1.42306 1.44327 1.45206 1.47172 1.47635 1.48901 1.49442 1.50767 1.52381 1.53481 1.55273 1.56648 1.57959 1.58511 1.59763 1.62442 1.64294 1.66309 1.68628 1.70233 1.73739 1.74807 1.76174 1.78545 1.82229 1.84335 1.87214 1.96734 2.00402 2.01202 2.03837 2.04935 2.07259 2.07712 2.13411 2.14785 2.17532 2.20444 2.23881 2.25296 2.26283 2.29524 2.29874 2.33140 2.36224 2.37323 2.40940 2.43186 2.47454 2.50535 2.52549 2.58784 2.60281 2.64290 2.67110 2.70137 2.71503 2.73500 2.74984 2.78744 2.83253 2.87897 3.04939 3.06918 3.08484 3.10450 3.10872 3.11563 3.12111 3.13780 3.14441 3.15595 3.16805 3.20673 3.23191 3.25266 3.27324 3.28876 3.30287 3.31905 3.34060 3.35751 3.49014 3.56693 3.64912 3.66774 3.67147 3.71905 3.75012 3.78311 3.80296 3.80627 3.81582 3.82614 3.84415 3.85264 3.86523 3.87855 3.87991 3.88470 3.89226 3.90187 3.92306 3.93959 3.94462 3.98266 4.09182 4.22812 4.23598 4.36568 4.64407 4.67627 4.93770 4.95913 4.98102 4.99432 5.00229 5.02539 5.09323 5.24024 5.33080 5.37469 5.39156 5.40227 5.46151 5.54119 5.60735 5.62858 5.64135 5.65019 5.70103 5.72183 5.78249 6.32133 6.33612 6.38151 6.41813 6.44276 6.46013 6.54480 6.62072 6.67681 14.54707 49.83980 49.87000 49.88846 49.89821 49.91742 49.93406 49.93530 66.84282 66.84851 66.85145 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 -0.629536 0.480234 0.420156 0.289261 -0.770621 0.413131 -0.826973 0.491590 0.315883 0.316211 -0.688576 0.394634 -0.572069 0.272702 0.337573 -0.585915 0.374678 0.276419 -0.563685 0.286304 0.267516 0.964973 -0.444185 -0.345807 -0.473896 -0.00000 3.2151 0.5826 -0.2996 3.2812 -73.4515 -51.2906 -73.0204 -1.5876 -3.4827 -0.4670 -7.5306 14.6302 -7.0996 -1.5876 -3.4827 -0.4670 28.7515 9.1119 -10.8136 21.1460 -0.6352 -12.4259 -6.9725 -2.9738 -5.8195 29.1134 -1380.2053 -875.1901 -589.2006 -72.1582 -53.4067 112.3920 -0.8806 -15.1634 8.1336 -328.8179 -291.5298 -253.3444 26.1988 -4.6156 -34.8617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0329261 RMSD=2.074e-09 PG=C01[X(B1F3H14O7)] 0 0.1713552525 1.9672328945 1.6036549572 0 0.8751317718 1.4644918533 2.1495925245 0 0.5225856358 2.0761034222 0.6426388264 0 2.0301758447 0.3040572382 3.6419060062 0 2.3826361008 -0.1415962204 -1.6325489329 0 1.6959708816 -0.6469424901 -2.1398305736 0 -1.8023016124 0.4932575555 1.1448364122 0 -0.6735580527 1.3747560859 1.4983130686 0 3.1757079403 -0.1116220973 -2.1766819585 0 -2.7008488764 0.7432632168 1.3762841007 0 1.9958961076 0.6085884573 2.7309126449 0 2.0488410967 -0.1866633705 2.129005974 0 1.9058963842 -1.2823515335 0.9159738761 0 0.9672826878 -1.4672988954 0.7429367824 0 2.2540162719 -0.952859634 0.06775294 0 0.7876061605 2.0221358133 -0.8621110201 0 1.4896044743 1.395137736 -1.1314369779 0 -0.0309245206 1.6231583751 -1.2034323344 0 0.2689219673 -1.3549450015 -2.7324345855 0 -0.4494031114 -0.8516283323 -2.3081192897 0 0.1040100955 -2.2716929194 -2.4878287669 0 -1.7836476071 -0.4383061451 0.0165410088 0 -0.7944036909 -1.4297375011 0.2439563459 0 -3.0264433706 -0.9920037731 -0.2018605624 0 -1.3569260411 0.2694598065 -1.1881151643 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1714,1.9672,1.6037;.8751,1.4645,2.1496;.5226,2.0761,.6426;2.0302,.3041,3.6419;2.3826,-.1416,-1.6325;1.696,-.6469,-2.1398;-1.8023,.4933,1.1448;-.6736,1.3748,1.4983;3.1757,-.1116,-2.1767;-2.7008,.7433,1.3763;1.9959,.6086,2.7309;2.0488,-.1867,2.129;1.9059,-1.2824,.916;.9673,-1.4673,.7429;2.254,-.9529,.0678;.7876,2.0221,-.8621;1.4896,1.3951,-1.1314;-.0309,1.6232,-1.2034;.2689,-1.3549,-2.7324;-.4494,-.8516,-2.3081;.104,-2.2717,-2.4878;-1.7836,-.4383,.0165;-.7944,-1.4297,.244;-3.0264,-.992,-.2019;-1.3569,.2695,-1.1881; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF30 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 51 820.0316663651 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) -0.0265371579 0.000000 1.022789 0.000000 1.028964 1.664111 0.000000 3.221154 2.215341 3.795863 0.000000 4.450836 4.376835 3.681638 5.304970 0.000000 4.813736 4.850885 4.066196 5.868950 0.992078 0.000000 2.505681 3.020179 2.857045 4.578104 5.062668 4.932241 0.000000 1.037306 1.682456 1.629364 3.612695 4.630545 4.789365 1.475143 0.000000 5.257254 5.147178 4.446771 5.944830 0.962259 1.574023 6.014893 5.525555 0.000000 3.130392 3.729050 3.564439 5.263890 5.973096 5.798945 0.960967 2.126872 6.920138 0.000000 2.538813 1.525325 2.947055 0.961157 4.444338 5.038894 4.117675 3.038470 5.098543 4.890048 0.000000 2.905205 2.025915 3.107870 1.590604 3.776605 4.308055 4.032640 3.201134 4.451338 4.898052 0.998759 0.000000 3.747177 3.182678 3.642455 3.156397 2.832591 3.128219 4.117754 3.748723 3.542252 5.053425 2.622548 1.640857 0.000000 3.629097 3.253086 3.572606 3.559700 3.066536 3.084529 3.417002 3.367526 3.903739 4.329307 3.052770 2.175082 0.972185 0.000000 3.901719 3.475481 3.535953 3.795328 1.888311 2.297482 4.439040 4.004371 2.568012 5.398127 3.097929 2.208601 0.974285 1.541494 0.000000 2.542200 3.064145 1.528862 4.978147 2.796325 3.095428 3.615651 2.850562 3.461799 4.337654 4.045726 3.926358 3.915584 3.845077 3.444649 0.000000 3.089628 3.338793 2.132178 4.926203 1.846665 2.286818 4.102616 3.405183 2.491146 4.926815 3.974007 3.666787 3.396195 3.461162 2.745082 0.979012 0.000000 2.835321 3.476908 1.979776 5.428210 3.020559 3.002061 3.151003 2.788209 3.773482 3.815449 4.540531 4.325046 4.084745 3.786251 3.670522 0.972459 1.539216 0.000000 5.463338 5.670177 4.819498 6.818102 2.673902 1.699681 4.768548 5.122379 3.210003 5.486673 6.056902 5.307221 3.999480 3.546623 3.455911 3.895102 3.408257 3.361080 0.000000 4.861409 5.195190 4.268881 6.548795 2.996829 2.161677 3.944864 4.415423 3.702204 4.602990 5.788226 5.135317 4.015935 3.419794 3.600485 3.446687 3.192537 2.742267 0.974352 0.000000 5.891797 6.004946 5.373859 6.922301 3.234340 2.301142 4.947245 5.458070 3.768029 5.646996 6.253840 5.426314 3.976363 3.439496 3.590661 4.641899 4.147929 4.103383 0.963044 1.534648 0.000000 3.482468 3.903800 3.468857 5.314097 4.490596 4.098928 1.463287 2.591359 5.432509 2.021451 4.769565 4.383355 3.890261 3.025573 4.070641 3.665672 3.923461 2.968166 3.551075 2.712027 3.632689 0.000000 3.784294 3.846474 3.766209 4.746615 3.908217 3.535134 2.350607 3.074605 4.833084 3.104615 4.257405 3.630797 2.786566 1.831374 3.090522 3.954942 3.884369 3.463814 3.161512 2.639380 2.996446 1.418893 0.000000 4.716236 5.175518 4.766767 6.482570 5.659347 5.116248 2.349067 3.745425 6.568232 2.368059 6.032159 5.642697 5.065751 4.131391 5.287483 4.905909 5.192037 4.100653 4.170727 3.331241 4.082033 1.377977 2.317836 0.000000 3.607223 4.189329 3.185622 5.899386 3.788247 3.326520 2.385604 2.984220 4.654810 2.933728 5.168675 4.776043 4.181067 3.485289 4.013748 2.788758 3.061552 1.894997 2.768934 1.826156 3.206407 1.460897 2.292277 2.313283 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:1.4937,-1.7266,1.1309;2.1824,-1.6178,.3825;1.3574,-.812,1.5823;3.4957,-1.8092,-1.3912;1.1325,2.6304,.2964;.1708,2.788,.1107;-.7998,-2.0474,.1742;.567,-1.946,.7196;1.5358,3.488,.4635;-1.3545,-2.7993,.3986;3.1247,-1.204,-.7432;2.6399,-.4783,-1.2289;1.6106,.7008,-1.7214;.6978,.3661,-1.7253;1.5925,1.4628,-1.1145;.841,.5252,2.1138;1.1013,1.3047,1.5816;-.1179,.4496,1.9711;-1.5036,2.6578,-.1504;-1.7408,1.7835,.2084;-1.8007,2.6361,-1.0662;-1.6057,-.8912,-.2196;-.9818,-.2358,-1.3125;-2.9027,-1.2548,-.5099;-1.6145,.085,.8673; 0.7354519 0.6086626 0.4705197 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 3.86D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038531940581 -860.076592238941 -0.038060298359 -860.076788838718 -0.000196599778 -860.077070548317 -0.000281709598 -860.077085632307 -0.000015083990 -860.077086870045 -0.000001237738 -860.077086955324 -0.000000085279 -860.077086968425 -0.000000013101 -860.077086968513 -0.000000000088 -860.077086968583 -0.000000000070 -860.077086969 10 8.572754815716e+02 -3.680440232690e+03 1.143082534943e+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. PT1480S Mon Apr 24 22:39:20 2023 -24.64969 -24.64348 -24.63137 -19.19103 -19.15845 -19.15283 -19.15019 -19.14855 -19.13832 -19.13256 -6.84963 -1.19581 -1.15416 -1.15054 -1.09769 -1.05188 -1.04329 -1.03734 -1.03104 -1.02141 -1.01707 -0.60452 -0.58990 -0.58361 -0.57440 -0.56773 -0.55812 -0.55536 -0.54607 -0.52412 -0.50059 -0.49485 -0.46528 -0.45856 -0.43674 -0.43028 -0.42188 -0.41919 -0.41203 -0.40726 -0.39224 -0.39114 -0.38701 -0.36789 -0.36245 -0.35504 -0.35411 -0.34786 -0.34392 -0.33662 -0.33157 -0.01880 0.00173 0.01499 0.02516 0.04004 0.06063 0.06805 0.08028 0.08542 0.09777 0.11099 0.11377 0.12049 0.13203 0.13422 0.13659 0.13825 0.14368 0.15824 0.16442 0.16958 0.17478 0.17914 0.18421 0.20206 0.20407 0.21327 0.21755 0.22088 0.22238 0.22640 0.23000 0.23496 0.24369 0.24823 0.24969 0.25382 0.26081 0.27331 0.27887 0.28418 0.28790 0.29389 0.29929 0.30200 0.31262 0.31991 0.33090 0.33836 0.34524 0.35260 0.36250 0.38369 0.39052 0.40613 0.41467 0.42180 0.42615 0.42941 0.44021 0.45662 0.46209 0.46822 0.47695 0.48105 0.49004 0.49665 0.51257 0.51862 0.52184 0.53034 0.53576 0.54993 0.55891 0.56402 0.57550 0.57967 0.58447 0.59147 0.61364 0.62562 0.63672 0.63960 0.64733 0.65662 0.67502 0.68026 0.69441 0.70558 0.72079 0.73166 0.74188 0.75349 0.77233 0.77886 0.79416 0.80470 0.81633 0.82304 0.83742 0.84459 0.84907 0.86645 0.87224 0.89139 0.89962 0.90514 0.91686 0.92108 0.93370 0.93926 0.94373 0.95846 0.96125 0.97518 0.97883 0.98857 0.99023 0.99946 1.01027 1.02042 1.02791 1.03298 1.04975 1.05265 1.06866 1.07040 1.08279 1.09107 1.09590 1.10835 1.11431 1.12221 1.13489 1.13835 1.14138 1.15152 1.15915 1.16675 1.18031 1.18767 1.20867 1.21435 1.22658 1.23702 1.24781 1.25837 1.26522 1.27349 1.28326 1.29099 1.30261 1.32267 1.32328 1.32938 1.34513 1.34897 1.35873 1.36037 1.36884 1.38162 1.38639 1.39604 1.40840 1.42404 1.42626 1.43984 1.44790 1.46905 1.47295 1.48977 1.50689 1.51412 1.51899 1.52545 1.54036 1.55211 1.55981 1.56754 1.57011 1.58837 1.60537 1.61532 1.63031 1.63628 1.65169 1.66149 1.67781 1.68360 1.69307 1.70620 1.73326 1.75028 1.76361 1.77772 1.80445 1.81866 1.84015 1.84735 1.85579 1.87717 1.90791 1.92342 1.95992 1.98533 2.00696 2.02075 2.03814 2.10641 2.12232 2.14231 2.16057 2.18772 2.20029 2.22578 2.23128 2.25808 2.26428 2.32332 2.35256 2.36679 2.42294 2.51849 2.55790 2.60125 2.63778 2.67122 2.68629 2.71998 2.72741 2.73660 2.76087 2.78130 2.78191 2.81603 2.82776 2.85659 2.87427 2.92024 2.93447 2.98415 3.00179 3.02595 3.05971 3.12427 3.14312 3.15225 3.17686 3.18733 3.19779 3.23391 3.24551 3.26334 3.29372 3.30027 3.31118 3.31978 3.33143 3.34513 3.37866 3.38859 3.40504 3.41106 3.41692 3.43027 3.43525 3.44744 3.45360 3.46637 3.47596 3.49202 3.49358 3.50322 3.54007 3.55034 3.56026 3.57811 3.60406 3.63186 3.68674 3.76782 3.79150 3.80548 3.88164 3.90682 3.92376 3.94763 3.99007 3.99731 4.02468 4.03724 4.07068 4.08153 4.09083 4.12177 4.13428 4.15609 4.16630 4.17137 4.20467 4.22162 4.25013 4.28740 4.30286 4.32161 4.33372 4.35077 4.36890 4.39115 4.60108 4.60934 4.62252 4.64656 4.65974 4.68199 4.68651 4.69764 4.70377 4.71699 4.72106 4.73771 4.75126 4.76237 4.77450 4.82052 4.82498 4.85491 4.85628 4.86630 4.87682 4.88231 4.90256 4.91715 4.94089 4.95844 4.97873 4.99521 5.02444 5.04765 5.08162 5.08567 5.08859 5.10743 5.11200 5.13653 5.13985 5.14392 5.16351 5.17862 5.18391 5.18686 5.21708 5.23326 5.23659 5.24370 5.25034 5.27609 5.29084 5.30534 5.31830 5.33118 5.35742 5.37293 5.37809 5.38694 5.40438 5.41059 5.41907 5.42897 5.43962 5.45052 5.45452 5.47249 5.50386 5.51585 5.52014 5.53954 5.56565 5.57663 5.58245 5.58434 5.59129 5.59461 5.61726 5.63966 5.67479 5.70541 5.73125 5.74003 5.75536 5.76034 5.78725 5.80345 5.82836 5.84204 5.87618 5.89574 5.92398 6.10911 6.42932 6.49107 6.51194 6.53400 6.55531 6.62768 6.65160 6.65795 6.66183 6.67292 6.69356 6.70745 6.71953 6.73091 6.74114 6.75079 6.80257 6.87345 6.87594 6.90687 6.92556 6.93778 6.95974 6.97291 6.98290 7.00480 7.01837 7.02531 7.05001 7.06672 7.08973 7.09961 7.12300 7.13371 7.18438 7.22562 7.33101 7.38258 7.41161 7.45002 7.46616 7.67776 8.02075 8.07671 14.34084 14.34597 14.36534 14.37223 14.38110 14.38181 14.39176 14.39739 14.40075 14.41527 14.41822 14.42367 14.43129 14.43426 14.44309 14.45317 14.46000 14.46812 14.48636 14.49206 14.57358 14.64068 14.65128 14.65577 14.66224 14.66596 14.68613 14.82518 14.85206 14.97154 15.00917 15.02159 15.05623 15.06701 15.07732 16.01231 19.35417 19.35641 19.36916 19.38315 19.39342 19.39738 19.41072 19.44793 19.45952 19.48168 19.53747 19.56984 19.58909 19.65194 19.68893 49.97708 50.00580 50.00627 50.03484 50.04718 50.05868 50.16510 66.98714 67.06576 67.10241 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 -0.776037 0.531176 0.504357 0.235009 -0.724498 0.459004 -0.899784 0.621656 0.270709 0.241737 -0.722598 0.476150 -0.666229 0.329102 0.337714 -0.635636 0.365637 0.287426 -0.584680 0.311826 0.241004 1.270853 -0.510639 -0.472788 -0.490472 -0.00000 3.3368 0.6053 -0.1716 3.3956 -72.4671 -51.2207 -72.0631 -1.8052 -3.2317 -0.5231 -7.2168 14.0296 -6.8128 -1.8052 -3.2317 -0.5231 30.3129 9.6659 -9.9839 20.7799 -0.4394 -11.5821 -6.1992 -2.9884 -5.2388 27.9518 -1368.3284 -873.1848 -581.0888 -72.5657 -51.4906 106.7264 -0.6739 -13.4557 7.3364 -327.0640 -289.0820 -252.7672 25.1370 -4.0561 -34.0682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.077087 RMSD=2.628e-09 Dipole=1.2219688,0.2687661,0.4682908 Quadrupole=-1.2583155,-4.7283231,5.9866386,-4.37878,-5.3709355,3.3817904 PG=C01 [X(B1F3H14O7)] 0 0.1713552525 1.9672328945 1.6036549572 0 0.8751317718 1.4644918533 2.1495925245 0 0.5225856358 2.0761034222 0.6426388264 0 2.0301758447 0.3040572382 3.6419060062 0 2.3826361008 -0.1415962204 -1.6325489329 0 1.6959708816 -0.6469424901 -2.1398305736 0 -1.8023016124 0.4932575555 1.1448364122 0 -0.6735580527 1.3747560859 1.4983130686 0 3.1757079403 -0.1116220973 -2.1766819585 0 -2.7008488764 0.7432632168 1.3762841007 0 1.9958961076 0.6085884573 2.7309126449 0 2.0488410967 -0.1866633705 2.129005974 0 1.9058963842 -1.2823515335 0.9159738761 0 0.9672826878 -1.4672988954 0.7429367824 0 2.2540162719 -0.952859634 0.06775294 0 0.7876061605 2.0221358133 -0.8621110201 0 1.4896044743 1.395137736 -1.1314369779 0 -0.0309245206 1.6231583751 -1.2034323344 0 0.2689219673 -1.3549450015 -2.7324345855 0 -0.4494031114 -0.8516283323 -2.3081192897 0 0.1040100955 -2.2716929194 -2.4878287669 0 -1.7836476071 -0.4383061451 0.0165410088 0 -0.7944036909 -1.4297375011 0.2439563459 0 -3.0264433706 -0.9920037731 -0.2018605624 0 -1.3569260411 0.2694598065 -1.1881151643