Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 8h2O-BF3/ CONF2 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4093,-1.2348,-.0619;-1.581,-1.972,-.0512;.7057,-2.0705,-.2143;-.4399,-.3148,-1.1232;-.2811,-.5268,1.243;.627,-.1014,1.4275;-1.0612,.1897,1.4518;2.1242,3.3615,-.4777;-4.3823,-.3033,-.21;-2.0478,1.1276,1.5847;-1.8568,1.7899,.8784;1.9757,.6249,1.5829;2.6574,.0768,1.169;-2.883,.6754,1.3392;1.9141,1.4238,1.024;1.6082,2.5593,-.3742;1.8638,1.9533,-1.1182;-4.0247,-.5329,.6502;-3.4025,-1.2504,.4796;3.2638,-1.1424,-.3411;3.9836,-1.7757,-.3658;2.439,-1.6532,-.3015;2.238,.7379,-2.1909;2.7731,.0962,-1.694;1.3976,.2886,-2.3276;-1.2384,2.6037,-.5282;-.2813,2.7321,-.4086;-1.2915,1.8983,-1.1784; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084018/Gau-31522.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084018/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 26 13 15 18 16 17 27 23 19 21 22 24 24 25 27 28 1.3844 1.4017 1.4049 1.4901 1.785 1.0197 1.0796 1.5397 1.3677 0.9594 0.9595 0.9869 0.981 1.7388 0.9677 0.9769 1.7995 1.8271 0.993 1.8977 1.6637 0.9649 0.959 0.971 1.8988 0.9721 0.9627 0.973 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 15 15 17 9 9 14 21 21 22 3 17 17 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 24 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 26 13 15 15 18 16 15 17 27 17 27 27 14 19 19 22 24 24 20 24 25 25 23 27 28 28 110.8902 109.645 108.6062 109.0047 108.0589 110.625 129.6668 115.6771 114.9924 109.3689 104.5435 105.8869 107.1621 164.1228 107.8556 105.8284 105.2472 161.0002 163.0671 120.8056 106.9177 117.2256 98.6838 103.7159 107.356 114.7735 105.059 99.0778 106.9283 127.3316 98.7837 161.7828 106.0513 103.6633 104.1881 159.563 108.185 100.612 103.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 16 5 5 16 16 6 7 17 27 6 7 17 27 12 10 23 26 12 10 23 26 22 8 1 1 22 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9497 171.7858 167.7912 174.2626 175.2159 184.5251 187.2133 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 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 13 10 10 19 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 21 24 21 22 17 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 11 11 14 14 26 26 15 15 18 18 18 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 22 22 24 24 24 24 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 26 26 18 18 27 28 16 16 9 19 9 8 17 27 24 25 24 25 24 25 11 28 11 28 11 28 3 3 23 23 20 20 179.6241 58.8239 -61.4518 168.2746 -62.6667 47.9096 176.9683 -71.3452 57.7134 -4.772 -65.5966 46.4125 64.5792 176.5883 -35.3041 76.0438 -164.6194 -53.2715 14.987 -97.1052 -17.4058 93.765 -65.1212 43.0988 -46.8579 67.1969 -96.824 14.4922 -111.3161 -152.325 -36.6164 73.7427 104.3485 -147.5987 -20.8324 87.2203 -126.2135 -18.1608 -128.9554 128.3543 9.5491 -93.1412 111.7122 9.0219 178.9908 -47.5021 164.5701 45.3356 56.7894 -52.2532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 955.3230185968 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00267 0.00377 0.00493 0.00624 0.00699 0.00767 0.00955 0.01132 0.01328 0.01414 0.01526 0.01850 0.02212 0.02299 0.03027 0.03226 0.03693 0.03822 0.04393 0.04534 0.04795 0.04910 0.05101 0.05329 0.05667 0.05813 0.06108 0.06226 0.06396 0.06469 0.07057 0.07328 0.07546 0.08042 0.08242 0.09264 0.09818 0.09925 0.10592 0.10807 0.11440 0.11620 0.12076 0.12887 0.13538 0.14289 0.15292 0.15632 0.16595 0.18099 0.19382 0.19978 0.20372 0.22613 0.26826 0.32100 0.35151 0.36419 0.40707 0.40835 0.43994 0.47485 0.48586 0.49873 0.50785 0.51099 0.51983 0.52765 0.53273 0.54142 0.54778 0.54974 0.55510 0.55618 0.55671 0.56638 1.33724 -1.04341302e-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 R27 R28 R29 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 A46 A47 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 D46 D47 D48 D49 D50 2.62665 2.65609 2.69765 2.81775 3.39122 1.92348 2.00862 2.94110 2.68404 1.81817 1.81612 1.86046 1.85105 3.37375 1.83795 1.84735 3.42103 3.49907 1.87545 3.64008 3.22079 1.83303 1.81827 1.84257 3.67520 1.83753 1.83166 1.84061 1.82720 1.95633 1.91284 1.89470 1.89549 1.88644 1.91780 2.25769 2.00216 2.01133 1.91658 1.78841 1.87040 1.86773 2.74576 1.88510 1.91946 1.84743 2.72623 2.80681 2.20694 1.87659 2.09521 1.66715 1.73609 1.80221 2.29697 1.86636 1.79854 1.87067 2.24706 1.74874 2.72995 1.92330 1.82567 1.81285 2.71133 2.01417 1.73686 1.81036 3.11029 3.07271 2.87156 2.83460 3.08000 3.07484 3.21012 3.26663 3.13186 1.01591 -1.06400 3.05776 -0.97374 0.93198 -3.09952 -1.13375 1.11794 -0.08252 -1.17216 0.77554 1.08268 3.03038 -0.60006 1.39347 -2.87340 -0.87987 0.22490 -1.73975 -0.16026 1.74771 -1.32982 0.59422 -0.86901 1.16312 -2.33396 -0.11252 -2.22145 -2.64887 -0.61423 1.20897 1.78366 -2.60845 -0.48914 1.40194 -2.22020 -0.32912 -2.16658 2.34876 0.36622 -1.40162 2.05150 0.28366 3.08646 -0.82035 2.99768 0.86929 1.15407 -0.79307 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00002 -0.00004 -0.00021 -0.00005 0.00002 0.00020 -0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00008 -0.00004 -0.00000 -0.00002 -0.00027 -0.00003 -0.00005 -0.00010 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00009 0.00005 -0.00020 0.00005 0.00016 0.00000 0.00011 0.00000 0.00034 0.00016 -0.00011 -0.00008 -0.00003 0.00009 0.00013 -0.00017 -0.00007 -0.00000 0.00052 0.00002 -0.00007 0.00004 -0.00003 0.00016 0.00007 0.00032 0.00037 -0.00001 0.00008 -0.00028 0.00003 0.00006 0.00006 0.00016 -0.00030 0.00033 -0.00012 -0.00011 0.00007 0.00012 -0.00010 -0.00015 -0.00013 0.00020 -0.00014 0.00018 -0.00016 0.00022 -0.00012 0.00033 0.00019 0.00025 -0.00004 0.00002 -0.00018 0.00016 0.00006 0.00040 -0.00017 -0.00037 -0.00061 -0.00048 0.00027 0.00025 -0.00012 0.00014 0.00000 0.00046 -0.00046 -0.00018 -0.00022 -0.00027 -0.00003 0.00016 0.00011 0.00029 0.00022 0.00041 0.00022 0.00010 0.00022 0.00010 0.00005 -0.00006 -0.00003 0.00005 -0.00038 -0.00059 0.00068 0.00014 -0.00003 -0.00004 0.00005 0.00006 -0.00006 0.00004 0.00005 -0.00001 -0.00015 0.00001 0.00002 0.00003 -0.00001 -0.00031 0.00001 0.00002 0.00017 -0.00006 0.00002 -0.00016 -0.00014 0.00002 0.00001 -0.00002 -0.00030 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00004 0.00006 -0.00003 -0.00010 -0.00004 0.00008 0.00009 0.00005 -0.00002 -0.00008 -0.00006 0.00017 -0.00013 -0.00022 -0.00002 0.00001 0.00004 -0.00011 -0.00007 -0.00004 0.00009 0.00011 0.00007 0.00010 -0.00010 0.00008 -0.00000 0.00002 -0.00010 0.00015 -0.00017 -0.00011 0.00006 0.00004 -0.00016 0.00001 0.00001 0.00006 -0.00003 0.00013 0.00018 -0.00006 -0.00005 -0.00010 0.00004 -0.00008 -0.00015 -0.00005 -0.00024 -0.00000 -0.00024 -0.00000 -0.00025 -0.00001 -0.00000 0.00004 -0.00007 0.00025 0.00014 0.00018 -0.00003 -0.00003 -0.00024 -0.00012 -0.00000 -0.00024 -0.00033 0.00043 0.00039 0.00013 -0.00015 0.00018 0.00022 -0.00004 0.00008 0.00001 0.00012 0.00002 0.00000 0.00008 0.00007 -0.00006 -0.00007 -0.00021 -0.00026 -0.00027 -0.00032 -0.00015 -0.00019 0.00008 0.00004 -0.00005 0.00004 -0.00026 -0.00010 -0.00008 -0.00007 0.00006 0.00002 -0.00027 -0.00002 0.00006 0.00019 -0.00020 -0.00000 0.00000 0.00002 -0.00001 -0.00023 -0.00003 0.00001 0.00015 -0.00033 -0.00001 -0.00021 -0.00024 -0.00001 -0.00001 -0.00003 -0.00033 -0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00005 0.00001 0.00004 -0.00006 -0.00009 -0.00004 -0.00001 0.00014 -0.00015 0.00003 0.00008 -0.00006 0.00028 -0.00013 0.00012 0.00013 -0.00010 -0.00004 -0.00014 0.00002 0.00009 -0.00008 0.00004 0.00007 0.00062 -0.00007 0.00001 0.00004 -0.00002 0.00007 0.00022 0.00015 0.00025 0.00004 0.00013 -0.00044 0.00005 0.00006 0.00011 0.00013 -0.00018 0.00051 -0.00018 -0.00016 -0.00003 0.00015 -0.00017 -0.00029 -0.00018 -0.00004 -0.00014 -0.00006 -0.00016 -0.00002 -0.00012 0.00032 0.00023 0.00018 0.00021 0.00016 -0.00000 0.00013 0.00003 0.00016 -0.00030 -0.00038 -0.00085 -0.00081 0.00070 0.00064 0.00001 -0.00002 0.00018 0.00068 -0.00049 -0.00010 -0.00021 -0.00015 -0.00001 0.00016 0.00018 0.00036 0.00016 0.00034 0.00000 -0.00015 -0.00006 -0.00021 -0.00009 -0.00025 0.00005 0.00009 -0.00043 -0.00055 0.00042 0.00005 2.62657 2.65603 2.69772 2.81777 3.39095 1.92346 2.00868 2.94129 2.68385 1.81816 1.81613 1.86048 1.85104 3.37352 1.83792 1.84737 3.42119 3.49874 1.87545 3.63987 3.22055 1.83302 1.81826 1.84253 3.67487 1.83752 1.83165 1.84061 1.82719 1.95637 1.91289 1.89471 1.89554 1.88637 1.91771 2.25765 2.00215 2.01147 1.91643 1.78844 1.87048 1.86767 2.74604 1.88496 1.91958 1.84756 2.72613 2.80677 2.20681 1.87661 2.09530 1.66707 1.73613 1.80228 2.29759 1.86629 1.79855 1.87071 2.24704 1.74880 2.73017 1.92345 1.82592 1.81289 2.71145 2.01373 1.73690 1.81042 3.11040 3.07284 2.87138 2.83511 3.07982 3.07468 3.21010 3.26679 3.13169 1.01562 -1.06418 3.05772 -0.97388 0.93192 -3.09968 -1.13377 1.11782 -0.08219 -1.17193 0.77573 1.08289 3.03055 -0.60007 1.39360 -2.87337 -0.87970 0.22461 -1.74013 -0.16111 1.74690 -1.32912 0.59486 -0.86900 1.16311 -2.33378 -0.11184 -2.22194 -2.64897 -0.61444 1.20882 1.78365 -2.60829 -0.48896 1.40229 -2.22004 -0.32879 -2.16658 2.34861 0.36616 -1.40183 2.05140 0.28340 3.08650 -0.82026 2.99725 0.86874 1.15449 -0.79303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.000788 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.195392e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 26 13 15 18 16 17 27 23 19 21 22 24 24 25 27 28 1.39 1.4055 1.4275 1.4911 1.7946 1.0179 1.0629 1.5564 1.4203 0.9621 0.9611 0.9845 0.9795 1.7853 0.9726 0.9776 1.8103 1.8516 0.9924 1.9262 1.7044 0.97 0.9622 0.975 1.9448 0.9724 0.9693 0.974 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 15 15 17 9 9 14 21 21 22 3 17 17 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 24 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 26 13 15 15 18 16 15 17 27 17 27 27 14 19 19 22 24 24 20 24 25 25 23 27 28 28 112.0892 109.5978 108.5582 108.6037 108.085 109.8819 129.3561 114.7155 115.2408 109.8119 102.4683 107.1659 107.013 157.3204 108.008 109.9769 105.8499 156.2017 160.8184 126.4485 107.5208 120.0467 95.5209 99.4708 103.2589 131.6067 106.9346 103.049 107.1813 128.7469 100.1951 156.4148 110.1969 104.603 103.8686 155.3477 115.4037 99.5145 103.7261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 5 5 16 16 5 5 16 6 7 17 27 6 7 17 12 10 23 26 12 10 23 22 8 1 1 22 8 1 -1 -1 -1 -1 -2 -2 -2 178.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.0534 164.528 162.4108 176.471 176.1751 183.9266 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 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 13 10 10 19 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 21 24 21 22 17 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 11 11 14 14 26 26 15 15 18 18 18 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 22 22 24 24 24 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 26 26 18 18 27 28 16 16 9 19 9 8 17 27 24 25 24 25 24 25 11 28 11 28 11 28 3 3 23 23 20 179.4426 58.2074 -60.9627 175.1965 -55.7913 53.3984 -177.5894 -64.9588 64.0534 -4.7278 -67.1597 44.4354 62.0331 173.6282 -34.3811 79.8399 -164.6336 -50.4126 12.886 -99.6806 -9.1823 100.1365 -76.1928 34.0464 -49.7908 66.642 -133.7263 -6.4467 -127.2796 -151.7691 -35.1926 69.2689 102.1963 -149.4529 -28.0258 80.3251 -127.2081 -18.8573 -124.136 134.5742 20.9828 -80.3069 117.542 16.2523 176.841 -47.0028 171.7546 49.8065 66.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0305997682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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-1061.4738 -562.8169 -113.9593 209.2558 56.8673 22.1743 30.7284 -9.3249 -389.1584 -439.3138 -277.9043 -15.0764 14.0991 -9.1660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0648;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; 0.000000 1.389964 0.000000 1.405544 2.318814 0.000000 1.427537 2.302377 2.300788 0.000000 1.491090 2.339789 2.345226 2.389352 0.000000 2.128040 3.253386 2.589106 2.716001 1.017863 0.000000 2.169060 2.632986 3.308166 2.738821 1.062916 1.702710 0.000000 5.457122 6.664703 5.866241 4.655171 5.062805 4.359352 5.100220 0.000000 4.395370 3.390815 5.647969 4.586657 4.610825 5.542742 3.991583 8.118931 0.000000 3.361653 3.504406 4.639122 3.578656 2.480469 2.974821 1.420333 5.390287 3.500355 0.000000 3.508842 3.824633 4.806846 3.323820 2.826357 3.150955 1.894839 4.701031 3.795591 0.984513 0.000000 3.436609 4.709950 3.507340 3.663983 2.572811 1.556361 3.103364 3.512758 6.999385 4.124039 4.093681 0.000000 3.533357 4.872044 3.231656 3.755925 3.010636 2.074644 3.751602 3.794459 7.505777 4.903834 4.862499 0.972603 0.000000 3.497234 3.250615 4.842540 3.756351 2.926680 3.639267 1.948863 6.190802 2.551756 0.979534 1.578948 4.940009 5.645307 0.000000 3.783518 5.073577 4.027663 3.645456 3.034284 2.101786 3.357695 2.543820 7.101961 4.144365 3.889001 0.977577 1.555947 5.002882 0.000000 4.498681 5.709374 4.953146 3.742941 4.125011 3.460644 4.201349 0.962132 7.285392 4.602281 3.961999 2.793460 3.121935 5.383586 1.851629 0.000000 4.210356 5.460139 4.496173 3.327001 4.152490 3.543847 4.408502 1.576572 7.330327 4.992431 4.375949 2.966427 3.013762 5.676856 2.183364 0.992448 0.000000 3.723416 2.804727 4.989028 4.103659 3.756459 4.698304 3.122791 7.572292 0.961052 2.735287 3.195580 6.178222 6.707993 1.810333 6.347270 6.709919 6.792909 0.000000 2.975703 1.893755 4.160373 3.474734 3.291625 4.281097 2.914372 7.383319 1.551640 2.977573 3.407399 5.800278 6.212141 2.238561 6.036405 6.475765 6.434746 0.969996 0.000000 3.647022 4.915071 2.716312 3.809082 3.873696 3.286364 4.825174 4.856790 8.018879 6.117392 6.058161 2.839843 1.936677 6.665263 3.238285 4.211254 3.639279 7.318416 6.617031 0.000000 4.440673 5.625933 3.333379 4.691676 4.690005 4.117979 5.679349 5.628073 8.835540 7.006017 6.991646 3.601607 2.649231 7.541205 4.055319 5.059955 4.477914 8.130344 7.392759 0.962188 0.000000 2.897412 4.069407 1.794556 3.281991 3.326221 2.966232 4.338841 5.311232 7.291344 5.690092 5.721588 3.009872 2.282349 6.128364 3.522704 4.544566 3.983958 6.600789 5.843194 0.975044 1.559098 0.000000 3.787068 5.002771 3.704045 2.855720 4.281050 3.852919 4.810108 3.229472 7.360981 5.659683 5.162028 3.573805 3.225366 6.162707 3.181058 2.672679 1.704370 6.882217 6.317515 2.857512 3.619454 3.096778 0.000000 3.742259 5.027592 3.330128 3.147535 4.196423 3.679848 4.899443 3.681466 7.717249 5.930576 5.569961 3.268590 2.687041 6.462092 3.093875 3.109815 2.234893 7.161830 6.530510 1.944831 2.655294 2.324730 0.972377 0.000000 3.021042 4.137728 3.103479 1.963818 3.732258 3.520961 4.235930 3.723917 6.478055 5.085276 4.626076 3.650936 3.413677 5.474847 3.372849 3.003761 2.162722 6.034870 5.436452 3.050700 3.880132 2.977065 0.969271 1.528669 0.000000 3.775323 4.391464 4.919086 2.916049 3.547371 3.599241 3.028245 3.513904 4.771611 2.720312 1.785309 4.129225 4.727013 3.175683 3.588023 2.865049 3.159310 4.380339 4.390367 5.696381 6.657876 5.523987 4.021300 4.668879 3.587173 0.000000 3.992154 4.859596 4.942775 3.126767 3.649150 3.424981 3.302947 2.547951 5.660452 3.231169 2.372335 3.583415 4.162892 3.871624 2.883181 1.926249 2.360570 5.191799 5.129739 5.238595 6.185625 5.225584 3.526499 4.155882 3.314499 0.974007 0.000000 3.097007 3.704363 4.219252 2.055559 3.228043 3.397287 2.909012 3.812620 4.475979 2.931924 2.166317 4.087399 4.531870 3.233279 3.658398 3.050382 3.043242 4.110838 3.934383 5.202242 6.155954 4.936476 3.487038 4.136995 2.882458 0.966911 1.526610 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5773,-1.2242,-.193;-1.8431,-1.7222,-.4792;.3814,-2.2465,-.0871;-.172,-.3249,-1.2249;-.634,-.5057,1.1124;.2642,-.1673,1.4512;-1.3572,.271,1.1712;2.6816,3.1495,-.0182;-4.7388,-.0165,-.9299;-2.2699,1.3587,1.1355;-1.8409,1.9753,.499;1.6653,.3664,1.8688;2.3323,-.2771,1.5739;-3.0905,1.0336,.7108;1.8635,1.1951,1.3896;2.0663,2.4103,.0073;2.372,1.7438,-.6616;-4.1384,-.1366,-.1892;-3.5176,-.8387,-.4396;2.9906,-1.6785,.4105;3.642,-2.3619,.5959;2.1397,-2.1272,.2513;2.585,.3268,-1.5844;2.9693,-.3772,-1.0347;1.6851,.0153,-1.7651;-.6923,2.5065,-.7603;.2151,2.68,-.4518;-.6112,1.6829,-1.2603; 0.7368816 0.4571586 0.3626715 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.56143620e+00 2.00198988e-01 -6.07731985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000628419 -0.001239548 0.003399278 -0.008323541 -0.002052428 0.001882995 0.007873574 -0.003204999 -0.000100040 0.001597303 0.008251354 -0.006323194 0.001068015 0.001405796 0.002789345 -0.003048691 -0.001827650 -0.001228139 0.002453213 -0.002277448 -0.001477099 0.001537267 0.002909376 -0.000444587 -0.002286473 0.000201312 -0.002636244 -0.001681315 0.001173063 0.001997114 -0.000910228 0.000854738 0.000020417 -0.000192188 0.000012008 0.001620875 0.003019628 -0.001283100 -0.001513774 -0.001359322 0.000803214 0.000140243 0.000475085 0.001987619 -0.000977856 -0.002877756 -0.000482940 0.002888961 0.001348045 0.000035922 -0.001588423 -0.000161940 0.002798139 0.003161430 0.003853993 -0.004304123 -0.001800728 -0.000172291 0.005126686 0.000714641 0.002656256 -0.001929184 -0.000100069 -0.004180453 -0.003442205 0.000093529 0.000666914 0.002425909 0.000062795 0.001948393 -0.002168707 0.001012566 -0.004362658 -0.002559903 -0.000611486 -0.001821108 0.001634233 0.002652644 0.003236998 0.000779762 -0.000444844 0.000271699 -0.003626897 -0.003190352 0.008323541 0.002673411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514948399023 -936.514949387608 -0.000000988585 -936.514949377714 0.000000009894 -936.514949406584 -0.000000028869 -936.514949406830 -0.000000000246 -936.514949406867 -0.000000000038 -936.514949407 6 9.336454363361e+02 -4.136967952337e+03 1.308673865636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18046.400S Fri May 5 10:27:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.965378 -0.372799 -0.419206 -0.421866 -0.926959 0.541249 0.565588 0.304386 0.264428 -0.789080 0.410576 -0.659105 0.327859 0.422569 0.363975 -0.770533 0.412239 -0.562394 0.300410 -0.671520 0.323075 0.295026 -0.572351 0.347695 0.272681 -0.544283 0.350086 0.242875 -0.00000 -24.66568 -24.66491 -24.66002 -19.17215 -19.17042 -19.15618 -19.14546 -19.14467 -19.14274 -19.13701 -19.13024 -6.88357 -1.22098 -1.17931 -1.17563 -1.07346 -1.06187 -1.04905 -1.03859 -1.03305 -1.02916 -1.02424 -1.01454 -0.60952 -0.59406 -0.58873 -0.57360 -0.56740 -0.55818 -0.55481 -0.55000 -0.54478 -0.53390 -0.52201 -0.51325 -0.45926 -0.45386 -0.44319 -0.43913 -0.43493 -0.42444 -0.41909 -0.41534 -0.41049 -0.40640 -0.39345 -0.39052 -0.38884 -0.37740 -0.36554 -0.35227 -0.34515 -0.34289 -0.33772 -0.33453 -0.32340 -0.02179 -0.00139 0.01117 0.03396 0.04649 0.04813 0.06781 0.08048 0.08466 0.09338 0.10205 0.10653 0.12539 0.12745 0.13399 0.13699 0.14492 0.14659 0.15368 0.15853 0.16071 0.16729 0.17326 0.17957 0.18959 0.19098 0.19830 0.20581 0.20924 0.21285 0.21669 0.22032 0.22582 0.22644 0.23600 0.24368 0.24612 0.25569 0.25775 0.26089 0.26989 0.27306 0.27447 0.28047 0.28732 0.29305 0.29557 0.30136 0.31015 0.31937 0.32886 0.32942 0.34220 0.35514 0.36502 0.37779 0.38790 0.40102 0.41229 0.42116 0.43101 0.43652 0.45302 0.47054 0.48228 0.49443 0.50014 0.51041 0.51561 0.52396 0.53106 0.53703 0.54520 0.54806 0.56244 0.57003 0.58314 0.59702 0.61014 0.61291 0.61789 0.63136 0.63378 0.65199 0.65936 0.68942 0.69231 0.77251 0.91331 0.91746 0.94044 0.94969 0.95468 0.95788 0.96851 0.97643 0.98225 0.98992 1.00425 1.00574 1.01728 1.03019 1.03417 1.03868 1.04319 1.04938 1.06823 1.06851 1.08652 1.09490 1.09816 1.11315 1.15900 1.18295 1.21075 1.23232 1.24772 1.24936 1.26007 1.26874 1.28334 1.30124 1.30708 1.31462 1.33226 1.33565 1.34033 1.35955 1.36970 1.37615 1.38291 1.38997 1.39478 1.41246 1.42433 1.43295 1.43860 1.45084 1.46438 1.47749 1.49094 1.49537 1.50703 1.51957 1.54233 1.54923 1.56064 1.57142 1.57804 1.58513 1.61494 1.63067 1.65390 1.66364 1.67234 1.70414 1.70949 1.73159 1.75167 1.75400 1.77314 1.79000 1.82574 1.83703 1.87027 1.97004 1.99010 2.00385 2.01098 2.01796 2.06830 2.10651 2.11980 2.13197 2.16440 2.19865 2.22012 2.23138 2.24436 2.25591 2.28277 2.30290 2.31570 2.34498 2.36749 2.38744 2.40812 2.43721 2.44366 2.46639 2.50398 2.58004 2.60542 2.63858 2.65955 2.66906 2.67850 2.71805 2.72896 2.77298 2.81636 2.84594 2.87483 2.90690 3.03794 3.05850 3.09295 3.09884 3.11018 3.11406 3.11638 3.12514 3.14512 3.15006 3.15953 3.17145 3.19246 3.20123 3.23584 3.27646 3.28583 3.29948 3.30687 3.31832 3.31998 3.33818 3.36308 3.45119 3.60004 3.64436 3.67668 3.69738 3.70025 3.70483 3.72414 3.77220 3.78586 3.79592 3.81279 3.82074 3.83007 3.83316 3.87065 3.87665 3.87842 3.88405 3.88763 3.90194 3.91163 3.92312 3.93244 3.94524 3.96439 4.07219 4.22611 4.24186 4.38311 4.64031 4.66684 4.95742 4.95986 4.97661 5.00194 5.00917 5.01784 5.05370 5.08905 5.32706 5.35369 5.36723 5.38966 5.40424 5.42531 5.45576 5.55184 5.61458 5.62192 5.62884 5.63995 5.64909 5.65565 5.69028 5.80947 6.30888 6.31742 6.39346 6.42285 6.42770 6.45867 6.51574 6.62635 6.70872 14.54671 49.86055 49.87509 49.88254 49.89536 49.91196 49.91621 49.93788 49.96398 66.82066 66.83501 66.84224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975580 -0.358747 -0.392034 -0.453976 -0.895175 0.532626 0.556855 0.312193 0.283694 -0.735207 0.380321 -0.654441 0.331369 0.403514 0.356100 -0.753514 0.393110 -0.598355 0.291931 -0.673578 0.328014 0.293118 -0.562857 0.327516 0.272465 -0.551755 0.349368 0.241864 -0.00000 1.33686579e+00 -3.40848751e-02 -3.89068347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3980 -0.0866 -0.9889 3.5400 -56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542 14.0805 -1.5699 -12.5106 -2.0303 11.3389 -1.4542 9.5192 -2.8549 -16.2360 62.1075 -14.5153 -23.3797 -14.9075 -11.8483 8.6995 -4.4218 -1649.4811 -1015.2079 -550.9775 -78.7274 254.5881 45.7255 11.0787 28.5016 -4.7428 -368.6920 -447.1997 -278.9090 -20.6449 14.1651 -0.5056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5149494 8.166E-9 1.68E-5 13.2774054,-1.3597257,-11.9176797,0.0328489,3.6280029,0.0052912 C01 [X(B1F3H16O8)] 1.2181291 0.138422 -0.6608683 -0.000007043 -0.000086384 -0.000009709 0.000017786 0.000010278 0.000005175 -0.000007820 0.000007574 0.000012669 0.000002948 0.000040331 -0.000014928 -0.000007695 0.000006589 -0.000012108 0.000020303 -0.000001561 0.000003940 -0.000015513 0.000022190 0.000012508 0.000012743 0.000001318 0.000001065 -0.000000130 -0.000029257 -0.000017031 0.000013002 -0.000013827 0.000008338 0.000004183 -0.000000038 -0.000024239 -0.000013468 0.000010494 0.000012338 -0.000011769 -0.000008944 -0.000005591 0.000014479 0.000002381 0.000020558 0.000027330 0.000018629 -0.000007055 -0.000041086 -0.000005093 0.000010738 0.000015902 -0.000014557 -0.000014966 -0.000006416 0.000027255 0.000021006 -0.000000828 -0.000005266 -0.000022342 -0.000011718 -0.000006651 -0.000007334 0.000004982 -0.000000548 -0.000004228 -0.000004012 0.000023228 0.000002701 -0.000015017 0.000004365 0.000000286 0.000021228 0.000006150 0.000022498 -0.000007466 -0.000000997 -0.000006361 -0.000009282 0.000004227 0.000004843 0.000009413 -0.000006172 0.000016449 -0.000005036 -0.000005713 -0.000009221 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0647;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 8h2O-BF3/ CONF2 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0648;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; Optimization 8h2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 11 14 26 13 15 18 16 17 27 23 19 21 22 24 24 25 27 28 1.39 1.4055 1.4275 1.4911 1.7946 1.0179 1.0629 1.5564 1.4203 0.9621 0.9611 0.9845 0.9795 1.7853 0.9726 0.9776 1.8103 1.8516 0.9924 1.9262 1.7044 0.97 0.9622 0.975 1.9448 0.9724 0.9693 0.974 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 15 15 17 9 9 14 21 21 22 3 17 17 24 20 11 11 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 24 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 26 13 15 15 18 16 15 17 27 17 27 27 14 19 19 22 24 24 20 24 25 25 23 27 28 28 112.0892 109.5978 108.5582 108.6037 108.085 109.8819 129.3561 114.7155 115.2408 109.8119 102.4683 107.1659 107.013 157.3204 108.008 109.9769 105.8499 156.2017 160.8184 126.4485 107.5208 120.0467 95.5209 99.4708 103.2589 131.6067 106.9346 103.049 107.1813 128.7469 100.1951 156.4148 110.1969 104.603 103.8686 155.3477 115.4037 99.5145 103.7261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 16 5 5 16 16 6 7 17 27 6 7 17 27 12 10 23 26 12 10 23 26 22 8 1 1 22 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.2064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0534 164.528 162.4108 176.471 176.1751 183.9266 187.1644 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 D46 D47 D48 D49 D50 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 14 7 11 10 10 6 13 10 10 19 12 12 12 8 8 15 15 27 27 8 8 15 15 17 17 21 24 21 22 17 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 3 3 3 5 5 5 5 5 5 22 10 10 10 10 12 12 12 12 11 11 14 14 26 26 15 15 18 18 18 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 22 22 24 24 24 24 22 22 22 6 7 6 7 6 7 20 11 14 11 14 13 15 13 15 26 26 18 18 27 28 16 16 9 19 9 8 17 27 24 25 24 25 24 25 11 28 11 28 11 28 3 3 23 23 20 20 179.4426 58.2074 -60.9627 175.1965 -55.7913 53.3984 -177.5894 -64.9588 64.0534 -4.7278 -67.1597 44.4354 62.0331 173.6282 -34.3811 79.8399 -164.6336 -50.4126 12.886 -99.6806 -9.1823 100.1365 -76.1928 34.0464 -49.7908 66.642 -133.7263 -6.4467 -127.2796 -151.7691 -35.1926 69.2689 102.1963 -149.4529 -28.0258 80.3251 -127.2081 -18.8573 -124.136 134.5742 20.9828 -80.3069 117.542 16.2523 176.841 -47.0028 171.7546 49.8065 66.1236 -45.4397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00055 0.00065 0.00075 0.00109 0.00159 0.00238 0.00257 0.00294 0.00462 0.00508 0.00625 0.00646 0.00684 0.00724 0.00814 0.00897 0.01005 0.01061 0.01124 0.01289 0.01356 0.01396 0.01488 0.01526 0.01676 0.01788 0.01806 0.01928 0.02089 0.02264 0.02536 0.02700 0.02946 0.03015 0.03156 0.03455 0.03797 0.03998 0.04172 0.05250 0.05465 0.05973 0.06251 0.06992 0.07573 0.08117 0.08209 0.08831 0.09366 0.09827 0.10490 0.11455 0.13568 0.16304 0.19167 0.22598 0.26079 0.26726 0.28992 0.34417 0.35757 0.39127 0.43912 0.44755 0.47233 0.47479 0.48536 0.48788 0.49383 0.49968 0.50325 0.50817 0.51994 0.53982 0.54085 0.54415 0.68173 Angle between quadratic step and forces= 73.28 degrees. 1 2 3 0.00147114 0.00000604 0.00000000 0.00000636 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A46 A47 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 D46 D47 D48 D49 D50 2.62665 2.65609 2.69765 2.81775 3.39122 1.92348 2.00862 2.94110 2.68404 1.81817 1.81612 1.86046 1.85105 3.37375 1.83795 1.84735 3.42103 3.49907 1.87545 3.64008 3.22079 1.83303 1.81827 1.84257 3.67520 1.83753 1.83166 1.84061 1.82720 1.95633 1.91284 1.89470 1.89549 1.88644 1.91780 2.25769 2.00216 2.01133 1.91658 1.78841 1.87040 1.86773 2.74576 1.88510 1.91946 1.84743 2.72623 2.80681 2.20694 1.87659 2.09521 1.66715 1.73609 1.80221 2.29697 1.86636 1.79854 1.87067 2.24706 1.74874 2.72995 1.92330 1.82567 1.81285 2.71133 2.01417 1.73686 1.81036 3.11029 3.07271 2.87156 2.83460 3.08000 3.07484 3.21012 3.26663 3.13186 1.01591 -1.06400 3.05776 -0.97374 0.93198 -3.09952 -1.13375 1.11794 -0.08252 -1.17216 0.77554 1.08268 3.03038 -0.60006 1.39347 -2.87340 -0.87987 0.22490 -1.73975 -0.16026 1.74771 -1.32982 0.59422 -0.86901 1.16312 -2.33396 -0.11252 -2.22145 -2.64887 -0.61423 1.20897 1.78366 -2.60845 -0.48914 1.40194 -2.22020 -0.32912 -2.16658 2.34876 0.36622 -1.40162 2.05150 0.28366 3.08646 -0.82035 2.99768 0.86929 1.15407 -0.79307 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00000 0.00014 0.00002 -0.00140 -0.00004 0.00039 0.00037 -0.00107 0.00003 -0.00001 0.00019 -0.00013 -0.00203 -0.00001 0.00005 0.00131 -0.00042 0.00016 -0.00170 -0.00118 0.00001 0.00001 0.00003 -0.00162 0.00007 0.00002 0.00009 -0.00000 -0.00001 0.00004 0.00006 0.00007 -0.00002 -0.00013 -0.00100 0.00025 0.00036 -0.00008 -0.00021 0.00024 -0.00009 0.00115 -0.00054 -0.00013 -0.00004 -0.00134 -0.00052 -0.00119 -0.00009 0.00009 -0.00001 0.00118 0.00014 0.00494 -0.00001 0.00058 0.00001 -0.00051 0.00003 0.00165 -0.00062 -0.00007 0.00004 0.00034 -0.00155 0.00066 0.00003 0.00034 -0.00009 0.00035 0.00160 -0.00006 0.00016 -0.00013 0.00027 -0.00075 -0.00084 -0.00071 -0.00034 0.00014 -0.00035 0.00014 -0.00034 0.00014 0.00148 0.00146 0.00138 0.00205 0.00197 0.00040 0.00004 -0.00020 -0.00056 -0.00304 -0.00318 -0.00364 -0.00382 0.00391 0.00377 0.00437 0.00365 -0.00307 0.00245 -0.00552 -0.00370 -0.00440 -0.00409 0.00006 -0.00007 0.00138 0.00125 0.00015 0.00002 -0.00011 -0.00112 -0.00035 -0.00137 -0.00006 -0.00108 0.00040 -0.00019 -0.00402 -0.00371 0.00208 0.00240 -0.00010 -0.00000 0.00014 0.00002 -0.00140 -0.00004 0.00039 0.00037 -0.00107 0.00003 -0.00001 0.00019 -0.00013 -0.00203 -0.00001 0.00005 0.00131 -0.00042 0.00016 -0.00170 -0.00118 0.00001 0.00001 0.00003 -0.00162 0.00007 0.00002 0.00009 -0.00000 -0.00001 0.00004 0.00006 0.00007 -0.00002 -0.00013 -0.00100 0.00025 0.00036 -0.00008 -0.00022 0.00024 -0.00009 0.00115 -0.00054 -0.00013 -0.00005 -0.00134 -0.00052 -0.00119 -0.00009 0.00009 -0.00001 0.00118 0.00014 0.00494 -0.00002 0.00057 0.00001 -0.00051 0.00003 0.00165 -0.00062 -0.00007 0.00004 0.00034 -0.00156 0.00066 0.00003 0.00034 -0.00009 0.00035 0.00161 -0.00006 0.00016 -0.00013 0.00027 -0.00076 -0.00084 -0.00071 -0.00034 0.00014 -0.00035 0.00014 -0.00034 0.00014 0.00148 0.00146 0.00138 0.00205 0.00197 0.00040 0.00004 -0.00020 -0.00056 -0.00304 -0.00318 -0.00364 -0.00382 0.00391 0.00377 0.00437 0.00365 -0.00308 0.00245 -0.00553 -0.00370 -0.00440 -0.00409 0.00006 -0.00007 0.00138 0.00125 0.00015 0.00002 -0.00011 -0.00112 -0.00035 -0.00137 -0.00006 -0.00108 0.00040 -0.00019 -0.00402 -0.00371 0.00208 0.00240 2.62655 2.65609 2.69779 2.81777 3.38982 1.92344 2.00901 2.94147 2.68297 1.81819 1.81612 1.86065 1.85092 3.37172 1.83794 1.84740 3.42235 3.49865 1.87561 3.63838 3.21962 1.83304 1.81828 1.84259 3.67357 1.83760 1.83167 1.84069 1.82720 1.95631 1.91288 1.89476 1.89556 1.88641 1.91767 2.25669 2.00241 2.01169 1.91650 1.78819 1.87064 1.86764 2.74691 1.88456 1.91933 1.84738 2.72490 2.80629 2.20575 1.87650 2.09530 1.66715 1.73727 1.80235 2.30191 1.86634 1.79912 1.87068 2.24654 1.74877 2.73160 1.92268 1.82559 1.81289 2.71167 2.01262 1.73752 1.81039 3.11062 3.07262 2.87191 2.83621 3.07994 3.07500 3.21000 3.26690 3.13111 1.01507 -1.06471 3.05741 -0.97360 0.93163 -3.09938 -1.13408 1.11809 -0.08104 -1.17070 0.77693 1.08473 3.03236 -0.59966 1.39351 -2.87360 -0.88043 0.22186 -1.74294 -0.16390 1.74389 -1.32590 0.59800 -0.86464 1.16677 -2.33704 -0.11007 -2.22698 -2.65258 -0.61863 1.20488 1.78372 -2.60852 -0.48776 1.40319 -2.22005 -0.32911 -2.16669 2.34764 0.36586 -1.40299 2.05143 0.28258 3.08686 -0.82054 2.99366 0.86558 1.15616 -0.79067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.007215 0.001469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.847028e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.1647400683 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310391107 0.000000 1.389964 0.000000 1.405544 2.318814 0.000000 1.427537 2.302377 2.300788 0.000000 1.491090 2.339789 2.345226 2.389352 0.000000 2.128040 3.253386 2.589106 2.716001 1.017863 0.000000 2.169060 2.632986 3.308166 2.738821 1.062916 1.702710 0.000000 5.457122 6.664703 5.866241 4.655171 5.062805 4.359352 5.100220 0.000000 4.395370 3.390815 5.647969 4.586657 4.610825 5.542742 3.991583 8.118931 0.000000 3.361653 3.504406 4.639122 3.578656 2.480469 2.974821 1.420333 5.390287 3.500355 0.000000 3.508842 3.824633 4.806846 3.323820 2.826357 3.150955 1.894839 4.701031 3.795591 0.984513 0.000000 3.436609 4.709950 3.507340 3.663983 2.572811 1.556361 3.103364 3.512758 6.999385 4.124039 4.093681 0.000000 3.533357 4.872044 3.231656 3.755925 3.010636 2.074644 3.751602 3.794459 7.505777 4.903834 4.862499 0.972603 0.000000 3.497234 3.250615 4.842540 3.756351 2.926680 3.639267 1.948863 6.190802 2.551756 0.979534 1.578948 4.940009 5.645307 0.000000 3.783518 5.073577 4.027663 3.645456 3.034284 2.101786 3.357695 2.543820 7.101961 4.144365 3.889001 0.977577 1.555947 5.002882 0.000000 4.498681 5.709374 4.953146 3.742941 4.125011 3.460644 4.201349 0.962132 7.285392 4.602281 3.961999 2.793460 3.121935 5.383586 1.851629 0.000000 4.210356 5.460139 4.496173 3.327001 4.152490 3.543847 4.408502 1.576572 7.330327 4.992431 4.375949 2.966427 3.013762 5.676856 2.183364 0.992448 0.000000 3.723416 2.804727 4.989028 4.103659 3.756459 4.698304 3.122791 7.572292 0.961052 2.735287 3.195580 6.178222 6.707993 1.810333 6.347270 6.709919 6.792909 0.000000 2.975703 1.893755 4.160373 3.474734 3.291625 4.281097 2.914372 7.383319 1.551640 2.977573 3.407399 5.800278 6.212141 2.238561 6.036405 6.475765 6.434746 0.969996 0.000000 3.647022 4.915071 2.716312 3.809082 3.873696 3.286364 4.825174 4.856790 8.018879 6.117392 6.058161 2.839843 1.936677 6.665263 3.238285 4.211254 3.639279 7.318416 6.617031 0.000000 4.440673 5.625933 3.333379 4.691676 4.690005 4.117979 5.679349 5.628073 8.835540 7.006017 6.991646 3.601607 2.649231 7.541205 4.055319 5.059955 4.477914 8.130344 7.392759 0.962188 0.000000 2.897412 4.069407 1.794556 3.281991 3.326221 2.966232 4.338841 5.311232 7.291344 5.690092 5.721588 3.009872 2.282349 6.128364 3.522704 4.544566 3.983958 6.600789 5.843194 0.975044 1.559098 0.000000 3.787068 5.002771 3.704045 2.855720 4.281050 3.852919 4.810108 3.229472 7.360981 5.659683 5.162028 3.573805 3.225366 6.162707 3.181058 2.672679 1.704370 6.882217 6.317515 2.857512 3.619454 3.096778 0.000000 3.742259 5.027592 3.330128 3.147535 4.196423 3.679848 4.899443 3.681466 7.717249 5.930576 5.569961 3.268590 2.687041 6.462092 3.093875 3.109815 2.234893 7.161830 6.530510 1.944831 2.655294 2.324730 0.972377 0.000000 3.021042 4.137728 3.103479 1.963818 3.732258 3.520961 4.235930 3.723917 6.478055 5.085276 4.626076 3.650936 3.413677 5.474847 3.372849 3.003761 2.162722 6.034870 5.436452 3.050700 3.880132 2.977065 0.969271 1.528669 0.000000 3.775323 4.391464 4.919086 2.916049 3.547371 3.599241 3.028245 3.513904 4.771611 2.720312 1.785309 4.129225 4.727013 3.175683 3.588023 2.865049 3.159310 4.380339 4.390367 5.696381 6.657876 5.523987 4.021300 4.668879 3.587173 0.000000 3.992154 4.859596 4.942775 3.126767 3.649150 3.424981 3.302947 2.547951 5.660452 3.231169 2.372335 3.583415 4.162892 3.871624 2.883181 1.926249 2.360570 5.191799 5.129739 5.238595 6.185625 5.225584 3.526499 4.155882 3.314499 0.974007 0.000000 3.097007 3.704363 4.219252 2.055559 3.228043 3.397287 2.909012 3.812620 4.475979 2.931924 2.166317 4.087399 4.531870 3.233279 3.658398 3.050382 3.043242 4.110838 3.934383 5.202242 6.155954 4.936476 3.487038 4.136995 2.882458 0.966911 1.526610 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5773,-1.2242,-.193;-1.8431,-1.7222,-.4792;.3814,-2.2465,-.0871;-.172,-.3249,-1.2249;-.634,-.5057,1.1124;.2642,-.1673,1.4512;-1.3572,.271,1.1712;2.6816,3.1495,-.0182;-4.7388,-.0165,-.9299;-2.2699,1.3587,1.1355;-1.8409,1.9753,.499;1.6653,.3664,1.8688;2.3323,-.2771,1.5739;-3.0905,1.0336,.7108;1.8635,1.1951,1.3896;2.0663,2.4103,.0073;2.372,1.7438,-.6616;-4.1384,-.1366,-.1892;-3.5176,-.8387,-.4396;2.9906,-1.6785,.4105;3.642,-2.3619,.5959;2.1397,-2.1272,.2513;2.585,.3268,-1.5844;2.9693,-.3772,-1.0347;1.6851,.0153,-1.7651;-.6923,2.5065,-.7603;.2151,2.68,-.4518;-.6112,1.6829,-1.2603; 0.7368816 0.4571586 0.3626715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514949406896 -936.514949407 1 9.336454460282e+02 -4.136967982581e+03 1.308673886188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.80% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.09D+01 1.08D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.64D+00 2.56D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.38D-02 1.74D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.13D-05 1.34D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.69D-07 2.85D-05. 63 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.49D-10 8.83D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.22D-13 2.58D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.01D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 490 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.594 -1.313 84.435 1.596 0.030 73.408 105.250 -1.228 100.760 2.694 0.413 90.568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7380.600S Fri May 5 10:42:57 2023 -24.66568 -24.66491 -24.66002 -19.17215 -19.17042 -19.15618 -19.14546 -19.14467 -19.14274 -19.13701 -19.13024 -6.88357 -1.22098 -1.17931 -1.17563 -1.07346 -1.06187 -1.04905 -1.03859 -1.03306 -1.02916 -1.02424 -1.01454 -0.60952 -0.59406 -0.58873 -0.57360 -0.56740 -0.55818 -0.55481 -0.55000 -0.54478 -0.53390 -0.52201 -0.51325 -0.45926 -0.45386 -0.44319 -0.43913 -0.43493 -0.42444 -0.41909 -0.41534 -0.41049 -0.40640 -0.39345 -0.39052 -0.38884 -0.37740 -0.36554 -0.35227 -0.34515 -0.34289 -0.33772 -0.33453 -0.32340 -0.02179 -0.00139 0.01117 0.03396 0.04649 0.04813 0.06781 0.08048 0.08466 0.09338 0.10205 0.10653 0.12539 0.12745 0.13399 0.13699 0.14492 0.14659 0.15368 0.15853 0.16071 0.16729 0.17326 0.17957 0.18959 0.19098 0.19830 0.20581 0.20924 0.21285 0.21669 0.22032 0.22582 0.22644 0.23600 0.24368 0.24612 0.25569 0.25775 0.26089 0.26989 0.27306 0.27447 0.28047 0.28732 0.29305 0.29557 0.30136 0.31015 0.31937 0.32886 0.32942 0.34220 0.35514 0.36502 0.37779 0.38790 0.40102 0.41229 0.42116 0.43101 0.43652 0.45302 0.47054 0.48228 0.49443 0.50014 0.51041 0.51561 0.52396 0.53106 0.53703 0.54520 0.54806 0.56244 0.57003 0.58314 0.59702 0.61014 0.61291 0.61789 0.63136 0.63378 0.65199 0.65936 0.68942 0.69231 0.77251 0.91331 0.91746 0.94044 0.94969 0.95468 0.95788 0.96851 0.97643 0.98225 0.98992 1.00425 1.00574 1.01728 1.03019 1.03417 1.03868 1.04319 1.04938 1.06823 1.06851 1.08652 1.09490 1.09816 1.11315 1.15900 1.18295 1.21075 1.23232 1.24772 1.24936 1.26007 1.26874 1.28334 1.30124 1.30708 1.31462 1.33226 1.33565 1.34033 1.35955 1.36970 1.37615 1.38291 1.38997 1.39478 1.41246 1.42433 1.43295 1.43860 1.45084 1.46438 1.47749 1.49094 1.49537 1.50703 1.51957 1.54233 1.54923 1.56064 1.57142 1.57804 1.58513 1.61494 1.63067 1.65390 1.66364 1.67234 1.70414 1.70949 1.73159 1.75167 1.75400 1.77314 1.79000 1.82574 1.83703 1.87027 1.97004 1.99010 2.00385 2.01098 2.01796 2.06830 2.10651 2.11980 2.13197 2.16440 2.19865 2.22012 2.23138 2.24436 2.25591 2.28277 2.30290 2.31570 2.34498 2.36749 2.38744 2.40812 2.43721 2.44366 2.46639 2.50398 2.58004 2.60542 2.63858 2.65955 2.66906 2.67850 2.71805 2.72896 2.77298 2.81636 2.84594 2.87483 2.90690 3.03794 3.05850 3.09295 3.09884 3.11018 3.11406 3.11638 3.12514 3.14512 3.15006 3.15953 3.17145 3.19246 3.20123 3.23584 3.27646 3.28583 3.29948 3.30687 3.31832 3.31998 3.33818 3.36308 3.45119 3.60004 3.64436 3.67668 3.69738 3.70025 3.70483 3.72414 3.77220 3.78586 3.79592 3.81279 3.82074 3.83007 3.83316 3.87065 3.87665 3.87842 3.88405 3.88763 3.90194 3.91163 3.92312 3.93244 3.94524 3.96439 4.07218 4.22611 4.24186 4.38310 4.64031 4.66684 4.95742 4.95986 4.97661 5.00194 5.00917 5.01784 5.05370 5.08905 5.32706 5.35369 5.36723 5.38966 5.40424 5.42531 5.45576 5.55184 5.61458 5.62192 5.62884 5.63995 5.64909 5.65565 5.69028 5.80947 6.30888 6.31742 6.39346 6.42285 6.42770 6.45867 6.51574 6.62635 6.70872 14.54671 49.86055 49.87509 49.88254 49.89536 49.91196 49.91621 49.93788 49.96398 66.82066 66.83501 66.84224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975581 -0.358747 -0.392034 -0.453976 -0.895175 0.532626 0.556855 0.312193 0.283694 -0.735207 0.380321 -0.654441 0.331369 0.403514 0.356100 -0.753514 0.393110 -0.598355 0.291931 -0.673578 0.328014 0.293118 -0.562857 0.327516 0.272465 -0.551756 0.349368 0.241864 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.975581 -0.358747 -0.392034 -0.453976 0.194306 0.048628 0.033028 -0.048211 -0.022730 -0.052446 0.037124 0.039477 0.00000 1.33686615e+00 -3.40844095e-02 -3.89068597e-01 9.35937558e+01 -1.31265844e+00 8.44346597e+01 1.59614821e+00 3.00309416e-02 7.34081043e+01 -5.1925 -2.4156 -1.1835 0.0005 0.0011 0.0014 32.8008 50.9893 56.9290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7958 50.9892 56.9284 67.7104 75.3875 88.4188 98.2847 108.7800 119.9083 136.9582 143.5389 162.2183 168.3192 180.9599 200.7382 203.9263 216.0329 227.9365 259.9248 269.1627 279.3090 287.9309 290.1603 327.0092 358.8914 362.4770 374.3756 399.8877 402.8643 456.8182 472.5588 497.0306 500.9336 507.2421 511.7761 528.0428 542.8184 603.7626 639.6337 648.6216 683.9532 719.3904 737.8369 740.7059 804.9515 818.5527 892.9860 952.6445 1002.5899 1023.1699 1066.8529 1109.5049 1294.0785 1365.5457 1621.8353 1623.9296 1640.3655 1687.8592 1692.5747 1695.5978 1717.0860 1789.0715 2120.8437 2834.4656 3278.7071 3445.7873 3548.8160 3575.1376 3628.5976 3654.4494 3668.1937 3700.6548 3725.9747 3765.9708 3803.1764 3876.6551 3883.1165 3901.7437 5.3210 7.0141 8.4337 5.5916 7.7089 6.9737 6.5759 7.8112 6.6388 5.7949 5.5804 1.3907 3.1700 4.9493 6.5486 5.8518 5.6983 5.5060 5.7012 5.4649 3.7453 5.4353 1.2896 1.1943 1.4645 1.1963 3.1928 1.1549 3.3991 1.1340 1.0972 2.0387 3.2227 1.6809 2.5597 1.7268 1.1782 1.0637 1.0747 1.0789 1.0958 1.0627 1.3010 3.3837 1.0935 1.0641 1.0954 6.2997 1.1291 5.4302 3.0311 1.2895 1.1179 1.1704 1.0797 1.0819 1.0720 1.0698 1.0743 1.0735 1.0700 1.0561 1.1275 1.0725 1.0662 1.0613 1.0697 1.0572 1.0593 1.0571 1.0624 1.0621 1.0539 1.0746 1.0702 1.0667 1.0710 1.0745 0.0034 0.0107 0.0161 0.0151 0.0258 0.0321 0.0374 0.0545 0.0562 0.0640 0.0677 0.0216 0.0529 0.0955 0.1555 0.1434 0.1567 0.1685 0.2269 0.2333 0.1721 0.2655 0.0640 0.0752 0.1111 0.0926 0.2637 0.1088 0.3250 0.1394 0.1444 0.2967 0.4765 0.2548 0.3950 0.2837 0.2045 0.2284 0.2591 0.2674 0.3020 0.3240 0.4173 1.0938 0.4175 0.4201 0.5147 3.3685 0.6687 3.3493 2.0327 0.9353 1.1030 1.2859 1.6732 1.6810 1.6995 1.7957 1.8133 1.8184 1.8588 1.9916 2.9880 5.0769 6.7532 7.4247 7.9372 7.9615 8.2178 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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) 0 1-A -936.5149494 2.212E-9 1.68E-5 0.2163221 0.2388207 -936.2761287 -936.2751845 -936.348781 13.2774065,-1.3597262,-11.9176803,0.0328494,3.6280005,0.0052912 C01 [X(B1F3H16O8)] 1.2181294 0.1384225 -0.6608686 1.9983 0.0493621 -0.0402103 0.0601748 1.9035004 0.0199008 -0.0918401 0.0757964 1.7495746 -1.1520915 -0.2488188 0.0365828 -0.2581165 -0.6245936 -0.0172514 0.0151576 -0.0463132 -0.4376185 -1.0645473 0.2798581 0.0725909 0.2967645 -0.736886 -0.0499067 0.0818918 -0.0642487 -0.4401447 -0.5970829 -0.0398491 0.0725315 -0.0623365 -0.8158609 0.2680013 0.1181913 0.2908237 -0.8183956 -1.3772572 0.0944058 0.0205328 0.1186304 -0.9415459 -0.2732044 0.0360216 -0.3164729 -0.8580019 1.1427766 0.380208 0.1145781 0.4191134 0.4208897 0.0151891 0.1166378 0.0102673 0.2905361 1.0725947 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0.000022479 -0.000007424 -0.000000982 -0.000006374 -0.000009336 0.000004266 0.000004851 0.000009467 -0.000006162 0.000016464 -0.000005034 -0.000005764 -0.000009240 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0647;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0648;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.1647400683 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310391107 0.000000 1.389964 0.000000 1.405544 2.318814 0.000000 1.427537 2.302377 2.300788 0.000000 1.491090 2.339789 2.345226 2.389352 0.000000 2.128040 3.253386 2.589106 2.716001 1.017863 0.000000 2.169060 2.632986 3.308166 2.738821 1.062916 1.702710 0.000000 5.457122 6.664703 5.866241 4.655171 5.062805 4.359352 5.100220 0.000000 4.395370 3.390815 5.647969 4.586657 4.610825 5.542742 3.991583 8.118931 0.000000 3.361653 3.504406 4.639122 3.578656 2.480469 2.974821 1.420333 5.390287 3.500355 0.000000 3.508842 3.824633 4.806846 3.323820 2.826357 3.150955 1.894839 4.701031 3.795591 0.984513 0.000000 3.436609 4.709950 3.507340 3.663983 2.572811 1.556361 3.103364 3.512758 6.999385 4.124039 4.093681 0.000000 3.533357 4.872044 3.231656 3.755925 3.010636 2.074644 3.751602 3.794459 7.505777 4.903834 4.862499 0.972603 0.000000 3.497234 3.250615 4.842540 3.756351 2.926680 3.639267 1.948863 6.190802 2.551756 0.979534 1.578948 4.940009 5.645307 0.000000 3.783518 5.073577 4.027663 3.645456 3.034284 2.101786 3.357695 2.543820 7.101961 4.144365 3.889001 0.977577 1.555947 5.002882 0.000000 4.498681 5.709374 4.953146 3.742941 4.125011 3.460644 4.201349 0.962132 7.285392 4.602281 3.961999 2.793460 3.121935 5.383586 1.851629 0.000000 4.210356 5.460139 4.496173 3.327001 4.152490 3.543847 4.408502 1.576572 7.330327 4.992431 4.375949 2.966427 3.013762 5.676856 2.183364 0.992448 0.000000 3.723416 2.804727 4.989028 4.103659 3.756459 4.698304 3.122791 7.572292 0.961052 2.735287 3.195580 6.178222 6.707993 1.810333 6.347270 6.709919 6.792909 0.000000 2.975703 1.893755 4.160373 3.474734 3.291625 4.281097 2.914372 7.383319 1.551640 2.977573 3.407399 5.800278 6.212141 2.238561 6.036405 6.475765 6.434746 0.969996 0.000000 3.647022 4.915071 2.716312 3.809082 3.873696 3.286364 4.825174 4.856790 8.018879 6.117392 6.058161 2.839843 1.936677 6.665263 3.238285 4.211254 3.639279 7.318416 6.617031 0.000000 4.440673 5.625933 3.333379 4.691676 4.690005 4.117979 5.679349 5.628073 8.835540 7.006017 6.991646 3.601607 2.649231 7.541205 4.055319 5.059955 4.477914 8.130344 7.392759 0.962188 0.000000 2.897412 4.069407 1.794556 3.281991 3.326221 2.966232 4.338841 5.311232 7.291344 5.690092 5.721588 3.009872 2.282349 6.128364 3.522704 4.544566 3.983958 6.600789 5.843194 0.975044 1.559098 0.000000 3.787068 5.002771 3.704045 2.855720 4.281050 3.852919 4.810108 3.229472 7.360981 5.659683 5.162028 3.573805 3.225366 6.162707 3.181058 2.672679 1.704370 6.882217 6.317515 2.857512 3.619454 3.096778 0.000000 3.742259 5.027592 3.330128 3.147535 4.196423 3.679848 4.899443 3.681466 7.717249 5.930576 5.569961 3.268590 2.687041 6.462092 3.093875 3.109815 2.234893 7.161830 6.530510 1.944831 2.655294 2.324730 0.972377 0.000000 3.021042 4.137728 3.103479 1.963818 3.732258 3.520961 4.235930 3.723917 6.478055 5.085276 4.626076 3.650936 3.413677 5.474847 3.372849 3.003761 2.162722 6.034870 5.436452 3.050700 3.880132 2.977065 0.969271 1.528669 0.000000 3.775323 4.391464 4.919086 2.916049 3.547371 3.599241 3.028245 3.513904 4.771611 2.720312 1.785309 4.129225 4.727013 3.175683 3.588023 2.865049 3.159310 4.380339 4.390367 5.696381 6.657876 5.523987 4.021300 4.668879 3.587173 0.000000 3.992154 4.859596 4.942775 3.126767 3.649150 3.424981 3.302947 2.547951 5.660452 3.231169 2.372335 3.583415 4.162892 3.871624 2.883181 1.926249 2.360570 5.191799 5.129739 5.238595 6.185625 5.225584 3.526499 4.155882 3.314499 0.974007 0.000000 3.097007 3.704363 4.219252 2.055559 3.228043 3.397287 2.909012 3.812620 4.475979 2.931924 2.166317 4.087399 4.531870 3.233279 3.658398 3.050382 3.043242 4.110838 3.934383 5.202242 6.155954 4.936476 3.487038 4.136995 2.882458 0.966911 1.526610 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5773,-1.2242,-.193;-1.8431,-1.7222,-.4792;.3814,-2.2465,-.0871;-.172,-.3249,-1.2249;-.634,-.5057,1.1124;.2642,-.1673,1.4512;-1.3572,.271,1.1712;2.6816,3.1495,-.0182;-4.7388,-.0165,-.9299;-2.2699,1.3587,1.1355;-1.8409,1.9753,.499;1.6653,.3664,1.8688;2.3323,-.2771,1.5739;-3.0905,1.0336,.7108;1.8635,1.1951,1.3896;2.0663,2.4103,.0073;2.372,1.7438,-.6616;-4.1384,-.1366,-.1892;-3.5176,-.8387,-.4396;2.9906,-1.6785,.4105;3.642,-2.3619,.5959;2.1397,-2.1272,.2513;2.585,.3268,-1.5844;2.9693,-.3772,-1.0347;1.6851,.0153,-1.7651;-.6923,2.5065,-.7603;.2151,2.68,-.4518;-.6112,1.6829,-1.2603; 0.7368816 0.4571586 0.3626715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514949406931 -936.514949407 1 9.336454326849e+02 -4.136967977975e+03 1.308673894925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT74.600S Fri May 5 10:43:06 2023 -24.66568 -24.66491 -24.66002 -19.17215 -19.17042 -19.15618 -19.14546 -19.14467 -19.14274 -19.13701 -19.13024 -6.88357 -1.22098 -1.17931 -1.17563 -1.07346 -1.06187 -1.04905 -1.03859 -1.03305 -1.02916 -1.02424 -1.01454 -0.60952 -0.59406 -0.58873 -0.57360 -0.56740 -0.55818 -0.55481 -0.55000 -0.54478 -0.53390 -0.52201 -0.51325 -0.45926 -0.45386 -0.44319 -0.43913 -0.43493 -0.42444 -0.41909 -0.41534 -0.41049 -0.40640 -0.39345 -0.39052 -0.38884 -0.37740 -0.36554 -0.35227 -0.34515 -0.34289 -0.33772 -0.33453 -0.32340 -0.02179 -0.00139 0.01117 0.03396 0.04649 0.04813 0.06781 0.08048 0.08466 0.09338 0.10205 0.10653 0.12539 0.12745 0.13399 0.13699 0.14492 0.14659 0.15368 0.15853 0.16071 0.16729 0.17326 0.17957 0.18959 0.19098 0.19830 0.20581 0.20924 0.21285 0.21669 0.22032 0.22582 0.22644 0.23600 0.24368 0.24612 0.25569 0.25775 0.26089 0.26989 0.27306 0.27447 0.28047 0.28732 0.29305 0.29557 0.30136 0.31015 0.31937 0.32886 0.32942 0.34220 0.35514 0.36502 0.37779 0.38790 0.40102 0.41229 0.42116 0.43101 0.43652 0.45302 0.47054 0.48228 0.49443 0.50014 0.51041 0.51561 0.52396 0.53106 0.53703 0.54520 0.54806 0.56244 0.57003 0.58314 0.59702 0.61014 0.61291 0.61789 0.63136 0.63378 0.65199 0.65936 0.68942 0.69231 0.77251 0.91331 0.91746 0.94044 0.94969 0.95468 0.95788 0.96851 0.97643 0.98225 0.98992 1.00425 1.00574 1.01728 1.03019 1.03417 1.03868 1.04319 1.04938 1.06823 1.06851 1.08652 1.09490 1.09816 1.11315 1.15900 1.18295 1.21075 1.23232 1.24772 1.24936 1.26007 1.26874 1.28334 1.30124 1.30708 1.31462 1.33226 1.33565 1.34033 1.35955 1.36970 1.37615 1.38291 1.38997 1.39478 1.41246 1.42433 1.43295 1.43860 1.45084 1.46438 1.47749 1.49094 1.49537 1.50703 1.51957 1.54233 1.54923 1.56064 1.57142 1.57804 1.58513 1.61494 1.63067 1.65390 1.66364 1.67234 1.70414 1.70949 1.73159 1.75167 1.75400 1.77314 1.79000 1.82574 1.83703 1.87027 1.97004 1.99010 2.00385 2.01098 2.01796 2.06830 2.10651 2.11980 2.13197 2.16440 2.19865 2.22012 2.23138 2.24436 2.25591 2.28277 2.30290 2.31570 2.34498 2.36749 2.38744 2.40812 2.43721 2.44366 2.46639 2.50398 2.58004 2.60542 2.63858 2.65955 2.66906 2.67850 2.71805 2.72896 2.77298 2.81636 2.84594 2.87483 2.90690 3.03794 3.05850 3.09295 3.09884 3.11018 3.11406 3.11638 3.12514 3.14512 3.15006 3.15953 3.17145 3.19246 3.20123 3.23584 3.27646 3.28583 3.29948 3.30687 3.31832 3.31998 3.33818 3.36308 3.45119 3.60004 3.64436 3.67668 3.69738 3.70025 3.70483 3.72414 3.77220 3.78586 3.79592 3.81279 3.82074 3.83007 3.83316 3.87065 3.87665 3.87842 3.88405 3.88763 3.90194 3.91163 3.92312 3.93244 3.94524 3.96439 4.07219 4.22611 4.24186 4.38311 4.64031 4.66684 4.95742 4.95986 4.97661 5.00194 5.00917 5.01784 5.05370 5.08905 5.32706 5.35369 5.36723 5.38966 5.40424 5.42531 5.45576 5.55184 5.61458 5.62192 5.62884 5.63995 5.64909 5.65565 5.69028 5.80947 6.30888 6.31742 6.39346 6.42285 6.42770 6.45867 6.51574 6.62635 6.70872 14.54671 49.86055 49.87509 49.88254 49.89536 49.91196 49.91621 49.93788 49.96398 66.82066 66.83501 66.84224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975580 -0.358747 -0.392034 -0.453976 -0.895175 0.532626 0.556855 0.312193 0.283694 -0.735207 0.380321 -0.654441 0.331369 0.403514 0.356100 -0.753514 0.393110 -0.598356 0.291932 -0.673578 0.328014 0.293118 -0.562857 0.327516 0.272465 -0.551755 0.349368 0.241864 -0.00000 3.3980 -0.0866 -0.9889 3.5400 -56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542 14.0805 -1.5699 -12.5106 -2.0303 11.3389 -1.4542 9.5192 -2.8549 -16.2360 62.1075 -14.5153 -23.3797 -14.9075 -11.8483 8.6995 -4.4218 -1649.4811 -1015.2079 -550.9775 -78.7274 254.5881 45.7255 11.0787 28.5016 -4.7428 -368.6919 -447.1997 -278.9090 -20.6449 14.1651 -0.5056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149494 RMSD=3.209e-09 Dipole=1.218129,0.1384221,-0.6608682 Quadrupole=13.2774033,-1.3597238,-11.9176794,0.0328468,3.6280055,0.0052927 PG=C01 [X(B1F3H16O8)] 0 -0.418518831 -1.2155318995 -0.1178146194 0 -1.643021471 -1.8726373392 -0.1461820445 0 0.6620446242 -2.1057212634 -0.2423156267 0 -0.3566538517 -0.2718176739 -1.1871312526 0 -0.2887357635 -0.5099678978 1.1893524947 0 0.61065885 -0.0584181908 1.3417871032 0 -1.0752862379 0.1670677691 1.4190316045 0 2.2259089141 3.5418337548 -0.5110755069 0 -4.7600861492 -0.554669413 0.0647496787 0 -2.104688411 1.1279947351 1.6042266624 0 -1.9008611825 1.7945275973 0.9089172723 0 1.9895804245 0.6515508048 1.471316686 0 2.6550748859 0.0993601217 1.0261669509 0 -2.9487539041 0.6996996904 1.3520301798 0 1.9761534415 1.4987288088 0.9837042487 0 1.728055764 2.7294688342 -0.3772727069 0 1.9673139161 2.1078060787 -1.1129656039 0 -4.0067129005 -0.5961130953 0.6600071653 0 -3.3692940142 -1.2123668846 0.2665335028 0 3.2245924542 -1.2058557943 -0.2863791984 0 3.9812900143 -1.7995787826 -0.2597613523 0 2.4227666858 -1.7605451195 -0.2761014499 0 2.1578734205 0.7297895413 -2.0976661106 0 2.7351064557 0.0813789531 -1.6596221967 0 1.2867366055 0.304822055 -2.0945101113 0 -1.1200162211 2.469014882 -0.5480236716 0 -0.19721262 2.7581104511 -0.4316292389 0 -1.0429574067 1.6625912031 -1.0759057907 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0648;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.1647400683 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310391107 0.000000 1.389964 0.000000 1.405544 2.318814 0.000000 1.427537 2.302377 2.300788 0.000000 1.491090 2.339789 2.345226 2.389352 0.000000 2.128040 3.253386 2.589106 2.716001 1.017863 0.000000 2.169060 2.632986 3.308166 2.738821 1.062916 1.702710 0.000000 5.457122 6.664703 5.866241 4.655171 5.062805 4.359352 5.100220 0.000000 4.395370 3.390815 5.647969 4.586657 4.610825 5.542742 3.991583 8.118931 0.000000 3.361653 3.504406 4.639122 3.578656 2.480469 2.974821 1.420333 5.390287 3.500355 0.000000 3.508842 3.824633 4.806846 3.323820 2.826357 3.150955 1.894839 4.701031 3.795591 0.984513 0.000000 3.436609 4.709950 3.507340 3.663983 2.572811 1.556361 3.103364 3.512758 6.999385 4.124039 4.093681 0.000000 3.533357 4.872044 3.231656 3.755925 3.010636 2.074644 3.751602 3.794459 7.505777 4.903834 4.862499 0.972603 0.000000 3.497234 3.250615 4.842540 3.756351 2.926680 3.639267 1.948863 6.190802 2.551756 0.979534 1.578948 4.940009 5.645307 0.000000 3.783518 5.073577 4.027663 3.645456 3.034284 2.101786 3.357695 2.543820 7.101961 4.144365 3.889001 0.977577 1.555947 5.002882 0.000000 4.498681 5.709374 4.953146 3.742941 4.125011 3.460644 4.201349 0.962132 7.285392 4.602281 3.961999 2.793460 3.121935 5.383586 1.851629 0.000000 4.210356 5.460139 4.496173 3.327001 4.152490 3.543847 4.408502 1.576572 7.330327 4.992431 4.375949 2.966427 3.013762 5.676856 2.183364 0.992448 0.000000 3.723416 2.804727 4.989028 4.103659 3.756459 4.698304 3.122791 7.572292 0.961052 2.735287 3.195580 6.178222 6.707993 1.810333 6.347270 6.709919 6.792909 0.000000 2.975703 1.893755 4.160373 3.474734 3.291625 4.281097 2.914372 7.383319 1.551640 2.977573 3.407399 5.800278 6.212141 2.238561 6.036405 6.475765 6.434746 0.969996 0.000000 3.647022 4.915071 2.716312 3.809082 3.873696 3.286364 4.825174 4.856790 8.018879 6.117392 6.058161 2.839843 1.936677 6.665263 3.238285 4.211254 3.639279 7.318416 6.617031 0.000000 4.440673 5.625933 3.333379 4.691676 4.690005 4.117979 5.679349 5.628073 8.835540 7.006017 6.991646 3.601607 2.649231 7.541205 4.055319 5.059955 4.477914 8.130344 7.392759 0.962188 0.000000 2.897412 4.069407 1.794556 3.281991 3.326221 2.966232 4.338841 5.311232 7.291344 5.690092 5.721588 3.009872 2.282349 6.128364 3.522704 4.544566 3.983958 6.600789 5.843194 0.975044 1.559098 0.000000 3.787068 5.002771 3.704045 2.855720 4.281050 3.852919 4.810108 3.229472 7.360981 5.659683 5.162028 3.573805 3.225366 6.162707 3.181058 2.672679 1.704370 6.882217 6.317515 2.857512 3.619454 3.096778 0.000000 3.742259 5.027592 3.330128 3.147535 4.196423 3.679848 4.899443 3.681466 7.717249 5.930576 5.569961 3.268590 2.687041 6.462092 3.093875 3.109815 2.234893 7.161830 6.530510 1.944831 2.655294 2.324730 0.972377 0.000000 3.021042 4.137728 3.103479 1.963818 3.732258 3.520961 4.235930 3.723917 6.478055 5.085276 4.626076 3.650936 3.413677 5.474847 3.372849 3.003761 2.162722 6.034870 5.436452 3.050700 3.880132 2.977065 0.969271 1.528669 0.000000 3.775323 4.391464 4.919086 2.916049 3.547371 3.599241 3.028245 3.513904 4.771611 2.720312 1.785309 4.129225 4.727013 3.175683 3.588023 2.865049 3.159310 4.380339 4.390367 5.696381 6.657876 5.523987 4.021300 4.668879 3.587173 0.000000 3.992154 4.859596 4.942775 3.126767 3.649150 3.424981 3.302947 2.547951 5.660452 3.231169 2.372335 3.583415 4.162892 3.871624 2.883181 1.926249 2.360570 5.191799 5.129739 5.238595 6.185625 5.225584 3.526499 4.155882 3.314499 0.974007 0.000000 3.097007 3.704363 4.219252 2.055559 3.228043 3.397287 2.909012 3.812620 4.475979 2.931924 2.166317 4.087399 4.531870 3.233279 3.658398 3.050382 3.043242 4.110838 3.934383 5.202242 6.155954 4.936476 3.487038 4.136995 2.882458 0.966911 1.526610 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5773,-1.2242,-.193;-1.8431,-1.7222,-.4792;.3814,-2.2465,-.0871;-.172,-.3249,-1.2249;-.634,-.5057,1.1124;.2642,-.1673,1.4512;-1.3572,.271,1.1712;2.6816,3.1495,-.0182;-4.7388,-.0165,-.9299;-2.2699,1.3587,1.1355;-1.8409,1.9753,.499;1.6653,.3664,1.8688;2.3323,-.2771,1.5739;-3.0905,1.0336,.7108;1.8635,1.1951,1.3896;2.0663,2.4103,.0073;2.372,1.7438,-.6616;-4.1384,-.1366,-.1892;-3.5176,-.8387,-.4396;2.9906,-1.6785,.4105;3.642,-2.3619,.5959;2.1397,-2.1272,.2513;2.585,.3268,-1.5844;2.9693,-.3772,-1.0347;1.6851,.0153,-1.7651;-.6923,2.5065,-.7603;.2151,2.68,-.4518;-.6112,1.6829,-1.2603; 0.7368816 0.4571586 0.3626715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514949406931 -936.514949407 1 9.336454326849e+02 -4.136967977975e+03 1.308673894925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5021 165.27 0.0143 0.000 56 57 0.65759 56 58 -0.20132 -936.239253973 2 Singlet-A 7.7154 160.70 0.0490 0.000 54 57 0.68804 3 Singlet-A 7.8413 158.12 0.0372 0.000 53 57 -0.10071 53 58 -0.11917 55 57 0.50531 55 58 -0.38510 55 59 -0.12469 56 58 -0.12607 4 Singlet-A 7.9116 156.71 0.0437 0.000 52 57 0.42870 53 57 0.48599 55 58 -0.16198 5 Singlet-A 8.0187 154.62 0.0057 0.000 51 57 0.17166 52 57 0.40968 52 58 -0.10056 53 57 -0.15078 53 58 0.16142 55 57 0.27738 55 58 0.16217 55 59 0.12392 56 57 0.15414 56 58 0.27126 6 Singlet-A 8.0867 153.32 0.0349 0.000 50 57 -0.11329 51 57 0.52960 51 59 0.17464 55 57 -0.14566 56 57 -0.10267 56 58 -0.33220 7 Singlet-A 8.1178 152.73 0.0306 0.000 51 57 0.28513 52 57 -0.18919 53 57 0.17418 53 58 -0.17126 55 57 -0.10959 55 58 -0.15577 56 57 0.12817 56 58 0.47755 8 Singlet-A 8.2379 150.50 0.0586 0.000 50 57 0.63295 50 58 0.19318 50 59 -0.10317 51 57 0.12004 9 Singlet-A 8.2588 150.12 0.0214 0.000 51 57 0.11457 52 57 -0.25515 53 57 0.37731 55 57 0.33687 55 58 0.34707 10 Singlet-A 8.4328 147.03 0.0006 0.000 55 59 -0.10936 56 59 0.66170 11 Singlet-A 8.5067 145.75 0.0057 0.000 53 58 0.15547 54 58 0.58675 54 59 -0.25342 55 58 -0.15144 12 Singlet-A 8.5320 145.32 0.0132 0.000 52 57 -0.10680 52 58 -0.22138 53 57 0.13920 53 58 0.48229 54 58 -0.22114 54 59 0.14492 55 58 -0.26238 56 59 0.13026 13 Singlet-A 8.6917 142.65 0.0100 0.000 52 58 0.56417 52 59 -0.17702 53 58 0.26085 53 59 -0.21057 14 Singlet-A 8.8089 140.75 0.0105 0.000 51 57 0.11513 51 58 0.16516 51 59 -0.20355 54 58 0.23840 54 59 0.49249 55 59 -0.25331 15 Singlet-A 8.8408 140.24 0.0061 0.000 49 57 -0.13065 51 58 -0.13046 51 59 0.13107 52 59 0.16909 53 58 -0.14223 54 58 0.11029 54 59 0.32296 55 58 -0.14448 55 59 0.47099 16 Singlet-A 8.8526 140.05 0.0091 0.000 51 57 0.18695 51 58 0.36112 51 59 -0.34829 52 59 -0.13381 53 58 -0.13051 54 59 -0.15362 55 59 0.31749 17 Singlet-A 8.9231 138.95 0.0156 0.000 49 57 0.58967 51 58 -0.10479 52 58 -0.10224 52 59 -0.19527 53 59 -0.16024 54 59 0.11357 56 60 -0.10126 18 Singlet-A 9.0049 137.68 0.0080 0.000 49 57 0.26021 51 58 0.19539 52 58 0.24429 52 59 0.26815 53 59 0.46393 56 60 -0.10387 19 Singlet-A 9.0296 137.31 0.0006 0.000 49 57 0.11695 56 60 0.64455 56 62 -0.11390 20 Singlet-A 9.0735 136.64 0.0006 0.000 47 57 -0.10877 51 58 0.41904 51 59 0.20978 52 59 0.29205 53 58 0.11535 53 59 -0.32604 PT5583.100S Fri May 5 10:54:45 2023 -24.66568 -24.66491 -24.66002 -19.17215 -19.17042 -19.15618 -19.14546 -19.14467 -19.14274 -19.13701 -19.13024 -6.88357 -1.22098 -1.17931 -1.17563 -1.07346 -1.06187 -1.04905 -1.03859 -1.03305 -1.02916 -1.02424 -1.01454 -0.60952 -0.59406 -0.58873 -0.57360 -0.56740 -0.55818 -0.55481 -0.55000 -0.54478 -0.53390 -0.52201 -0.51325 -0.45926 -0.45386 -0.44319 -0.43913 -0.43493 -0.42444 -0.41909 -0.41534 -0.41049 -0.40640 -0.39345 -0.39052 -0.38884 -0.37740 -0.36554 -0.35227 -0.34515 -0.34289 -0.33772 -0.33453 -0.32340 -0.02179 -0.00139 0.01117 0.03396 0.04649 0.04813 0.06781 0.08048 0.08466 0.09338 0.10205 0.10653 0.12539 0.12745 0.13399 0.13699 0.14492 0.14659 0.15368 0.15853 0.16071 0.16729 0.17326 0.17957 0.18959 0.19098 0.19830 0.20581 0.20924 0.21285 0.21669 0.22032 0.22582 0.22644 0.23600 0.24368 0.24612 0.25569 0.25775 0.26089 0.26989 0.27306 0.27447 0.28047 0.28732 0.29305 0.29557 0.30136 0.31015 0.31937 0.32886 0.32942 0.34220 0.35514 0.36502 0.37779 0.38790 0.40102 0.41229 0.42116 0.43101 0.43652 0.45302 0.47054 0.48228 0.49443 0.50014 0.51041 0.51561 0.52396 0.53106 0.53703 0.54520 0.54806 0.56244 0.57003 0.58314 0.59702 0.61014 0.61291 0.61789 0.63136 0.63378 0.65199 0.65936 0.68942 0.69231 0.77251 0.91331 0.91746 0.94044 0.94969 0.95468 0.95788 0.96851 0.97643 0.98225 0.98992 1.00425 1.00574 1.01728 1.03019 1.03417 1.03868 1.04319 1.04938 1.06823 1.06851 1.08652 1.09490 1.09816 1.11315 1.15900 1.18295 1.21075 1.23232 1.24772 1.24936 1.26007 1.26874 1.28334 1.30124 1.30708 1.31462 1.33226 1.33565 1.34033 1.35955 1.36970 1.37615 1.38291 1.38997 1.39478 1.41246 1.42433 1.43295 1.43860 1.45084 1.46438 1.47749 1.49094 1.49537 1.50703 1.51957 1.54233 1.54923 1.56064 1.57142 1.57804 1.58513 1.61494 1.63067 1.65390 1.66364 1.67234 1.70414 1.70949 1.73159 1.75167 1.75400 1.77314 1.79000 1.82574 1.83703 1.87027 1.97004 1.99010 2.00385 2.01098 2.01796 2.06830 2.10651 2.11980 2.13197 2.16440 2.19865 2.22012 2.23138 2.24436 2.25591 2.28277 2.30290 2.31570 2.34498 2.36749 2.38744 2.40812 2.43721 2.44366 2.46639 2.50398 2.58004 2.60542 2.63858 2.65955 2.66906 2.67850 2.71805 2.72896 2.77298 2.81636 2.84594 2.87483 2.90690 3.03794 3.05850 3.09295 3.09884 3.11018 3.11406 3.11638 3.12514 3.14512 3.15006 3.15953 3.17145 3.19246 3.20123 3.23584 3.27646 3.28583 3.29948 3.30687 3.31832 3.31998 3.33818 3.36308 3.45119 3.60004 3.64436 3.67668 3.69738 3.70025 3.70483 3.72414 3.77220 3.78586 3.79592 3.81279 3.82074 3.83007 3.83316 3.87065 3.87665 3.87842 3.88405 3.88763 3.90194 3.91163 3.92312 3.93244 3.94524 3.96439 4.07219 4.22611 4.24186 4.38311 4.64031 4.66684 4.95742 4.95986 4.97661 5.00194 5.00917 5.01784 5.05370 5.08905 5.32706 5.35369 5.36723 5.38966 5.40424 5.42531 5.45576 5.55184 5.61458 5.62192 5.62884 5.63995 5.64909 5.65565 5.69028 5.80947 6.30888 6.31742 6.39346 6.42285 6.42770 6.45867 6.51574 6.62635 6.70872 14.54671 49.86055 49.87509 49.88254 49.89536 49.91196 49.91621 49.93788 49.96398 66.82066 66.83501 66.84224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975580 -0.358747 -0.392034 -0.453976 -0.895175 0.532626 0.556855 0.312193 0.283694 -0.735207 0.380321 -0.654441 0.331369 0.403514 0.356100 -0.753514 0.393110 -0.598356 0.291932 -0.673578 0.328014 0.293118 -0.562857 0.327516 0.272465 -0.551755 0.349368 0.241864 0.00000 3.3980 -0.0866 -0.9889 3.5400 -56.3136 -71.9639 -82.9046 -2.0303 11.3389 -1.4542 14.0805 -1.5699 -12.5106 -2.0303 11.3389 -1.4542 9.5192 -2.8549 -16.2360 62.1075 -14.5153 -23.3797 -14.9075 -11.8483 8.6995 -4.4218 -1649.4811 -1015.2079 -550.9775 -78.7274 254.5881 45.7255 11.0787 28.5016 -4.7428 -368.6919 -447.1997 -278.9090 -20.6449 14.1651 -0.5056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149494 RMSD=3.209e-09 PG=C01 [X(B1F3H16O8)] 0 -0.418518831 -1.2155318995 -0.1178146194 0 -1.643021471 -1.8726373392 -0.1461820445 0 0.6620446242 -2.1057212634 -0.2423156267 0 -0.3566538517 -0.2718176739 -1.1871312526 0 -0.2887357635 -0.5099678978 1.1893524947 0 0.61065885 -0.0584181908 1.3417871032 0 -1.0752862379 0.1670677691 1.4190316045 0 2.2259089141 3.5418337548 -0.5110755069 0 -4.7600861492 -0.554669413 0.0647496787 0 -2.104688411 1.1279947351 1.6042266624 0 -1.9008611825 1.7945275973 0.9089172723 0 1.9895804245 0.6515508048 1.471316686 0 2.6550748859 0.0993601217 1.0261669509 0 -2.9487539041 0.6996996904 1.3520301798 0 1.9761534415 1.4987288088 0.9837042487 0 1.728055764 2.7294688342 -0.3772727069 0 1.9673139161 2.1078060787 -1.1129656039 0 -4.0067129005 -0.5961130953 0.6600071653 0 -3.3692940142 -1.2123668846 0.2665335028 0 3.2245924542 -1.2058557943 -0.2863791984 0 3.9812900143 -1.7995787826 -0.2597613523 0 2.4227666858 -1.7605451195 -0.2761014499 0 2.1578734205 0.7297895413 -2.0976661106 0 2.7351064557 0.0813789531 -1.6596221967 0 1.2867366055 0.304822055 -2.0945101113 0 -1.1200162211 2.469014882 -0.5480236716 0 -0.19721262 2.7581104511 -0.4316292389 0 -1.0429574067 1.6625912031 -1.0759057907 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4185,-1.2155,-.1178;-1.643,-1.8726,-.1462;.662,-2.1057,-.2423;-.3567,-.2718,-1.1871;-.2887,-.51,1.1894;.6107,-.0584,1.3418;-1.0753,.1671,1.419;2.2259,3.5418,-.5111;-4.7601,-.5547,.0648;-2.1047,1.128,1.6042;-1.9009,1.7945,.9089;1.9896,.6516,1.4713;2.6551,.0994,1.0262;-2.9488,.6997,1.352;1.9762,1.4987,.9837;1.7281,2.7295,-.3773;1.9673,2.1078,-1.113;-4.0067,-.5961,.66;-3.3693,-1.2124,.2665;3.2246,-1.2059,-.2864;3.9813,-1.7996,-.2598;2.4228,-1.7605,-.2761;2.1579,.7298,-2.0977;2.7351,.0814,-1.6596;1.2867,.3048,-2.0945;-1.12,2.469,-.548;-.1972,2.7581,-.4316;-1.043,1.6626,-1.0759; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 958.1647400683 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0310391107 0.000000 1.389964 0.000000 1.405544 2.318814 0.000000 1.427537 2.302377 2.300788 0.000000 1.491090 2.339789 2.345226 2.389352 0.000000 2.128040 3.253386 2.589106 2.716001 1.017863 0.000000 2.169060 2.632986 3.308166 2.738821 1.062916 1.702710 0.000000 5.457122 6.664703 5.866241 4.655171 5.062805 4.359352 5.100220 0.000000 4.395370 3.390815 5.647969 4.586657 4.610825 5.542742 3.991583 8.118931 0.000000 3.361653 3.504406 4.639122 3.578656 2.480469 2.974821 1.420333 5.390287 3.500355 0.000000 3.508842 3.824633 4.806846 3.323820 2.826357 3.150955 1.894839 4.701031 3.795591 0.984513 0.000000 3.436609 4.709950 3.507340 3.663983 2.572811 1.556361 3.103364 3.512758 6.999385 4.124039 4.093681 0.000000 3.533357 4.872044 3.231656 3.755925 3.010636 2.074644 3.751602 3.794459 7.505777 4.903834 4.862499 0.972603 0.000000 3.497234 3.250615 4.842540 3.756351 2.926680 3.639267 1.948863 6.190802 2.551756 0.979534 1.578948 4.940009 5.645307 0.000000 3.783518 5.073577 4.027663 3.645456 3.034284 2.101786 3.357695 2.543820 7.101961 4.144365 3.889001 0.977577 1.555947 5.002882 0.000000 4.498681 5.709374 4.953146 3.742941 4.125011 3.460644 4.201349 0.962132 7.285392 4.602281 3.961999 2.793460 3.121935 5.383586 1.851629 0.000000 4.210356 5.460139 4.496173 3.327001 4.152490 3.543847 4.408502 1.576572 7.330327 4.992431 4.375949 2.966427 3.013762 5.676856 2.183364 0.992448 0.000000 3.723416 2.804727 4.989028 4.103659 3.756459 4.698304 3.122791 7.572292 0.961052 2.735287 3.195580 6.178222 6.707993 1.810333 6.347270 6.709919 6.792909 0.000000 2.975703 1.893755 4.160373 3.474734 3.291625 4.281097 2.914372 7.383319 1.551640 2.977573 3.407399 5.800278 6.212141 2.238561 6.036405 6.475765 6.434746 0.969996 0.000000 3.647022 4.915071 2.716312 3.809082 3.873696 3.286364 4.825174 4.856790 8.018879 6.117392 6.058161 2.839843 1.936677 6.665263 3.238285 4.211254 3.639279 7.318416 6.617031 0.000000 4.440673 5.625933 3.333379 4.691676 4.690005 4.117979 5.679349 5.628073 8.835540 7.006017 6.991646 3.601607 2.649231 7.541205 4.055319 5.059955 4.477914 8.130344 7.392759 0.962188 0.000000 2.897412 4.069407 1.794556 3.281991 3.326221 2.966232 4.338841 5.311232 7.291344 5.690092 5.721588 3.009872 2.282349 6.128364 3.522704 4.544566 3.983958 6.600789 5.843194 0.975044 1.559098 0.000000 3.787068 5.002771 3.704045 2.855720 4.281050 3.852919 4.810108 3.229472 7.360981 5.659683 5.162028 3.573805 3.225366 6.162707 3.181058 2.672679 1.704370 6.882217 6.317515 2.857512 3.619454 3.096778 0.000000 3.742259 5.027592 3.330128 3.147535 4.196423 3.679848 4.899443 3.681466 7.717249 5.930576 5.569961 3.268590 2.687041 6.462092 3.093875 3.109815 2.234893 7.161830 6.530510 1.944831 2.655294 2.324730 0.972377 0.000000 3.021042 4.137728 3.103479 1.963818 3.732258 3.520961 4.235930 3.723917 6.478055 5.085276 4.626076 3.650936 3.413677 5.474847 3.372849 3.003761 2.162722 6.034870 5.436452 3.050700 3.880132 2.977065 0.969271 1.528669 0.000000 3.775323 4.391464 4.919086 2.916049 3.547371 3.599241 3.028245 3.513904 4.771611 2.720312 1.785309 4.129225 4.727013 3.175683 3.588023 2.865049 3.159310 4.380339 4.390367 5.696381 6.657876 5.523987 4.021300 4.668879 3.587173 0.000000 3.992154 4.859596 4.942775 3.126767 3.649150 3.424981 3.302947 2.547951 5.660452 3.231169 2.372335 3.583415 4.162892 3.871624 2.883181 1.926249 2.360570 5.191799 5.129739 5.238595 6.185625 5.225584 3.526499 4.155882 3.314499 0.974007 0.000000 3.097007 3.704363 4.219252 2.055559 3.228043 3.397287 2.909012 3.812620 4.475979 2.931924 2.166317 4.087399 4.531870 3.233279 3.658398 3.050382 3.043242 4.110838 3.934383 5.202242 6.155954 4.936476 3.487038 4.136995 2.882458 0.966911 1.526610 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5773,-1.2242,-.193;-1.8431,-1.7222,-.4792;.3814,-2.2465,-.0871;-.172,-.3249,-1.2249;-.634,-.5057,1.1124;.2642,-.1673,1.4512;-1.3572,.271,1.1712;2.6816,3.1495,-.0182;-4.7388,-.0165,-.9299;-2.2699,1.3587,1.1355;-1.8409,1.9753,.499;1.6653,.3664,1.8688;2.3323,-.2771,1.5739;-3.0905,1.0336,.7108;1.8635,1.1951,1.3896;2.0663,2.4103,.0073;2.372,1.7438,-.6616;-4.1384,-.1366,-.1892;-3.5176,-.8387,-.4396;2.9906,-1.6785,.4105;3.642,-2.3619,.5959;2.1397,-2.1272,.2513;2.585,.3268,-1.5844;2.9693,-.3772,-1.0347;1.6851,.0153,-1.7651;-.6923,2.5065,-.7603;.2151,2.68,-.4518;-.6112,1.6829,-1.2603; 0.7368816 0.4571586 0.3626715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.58D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521336754667 -936.562591603743 -0.041254849076 -936.562811600812 -0.000219997069 -936.563125506011 -0.000313905199 -936.563144626597 -0.000019120586 -936.563146001248 -0.000001374651 -936.563146111458 -0.000000110211 -936.563146125585 -0.000000014127 -936.563146125773 -0.000000000188 -936.563146125873 -0.000000000099 -936.563146126 10 9.335062372262e+02 -4.137233056500e+03 1.309029972191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2530.200S Fri May 5 11:00:02 2023 -24.66239 -24.66066 -24.65715 -19.16915 -19.16658 -19.15391 -19.14404 -19.14338 -19.14087 -19.13625 -19.12915 -6.87155 -1.21557 -1.17473 -1.17076 -1.06940 -1.05795 -1.04579 -1.03601 -1.03015 -1.02616 -1.02134 -1.01203 -0.60450 -0.58989 -0.58459 -0.57019 -0.56444 -0.55455 -0.55181 -0.54751 -0.54159 -0.53054 -0.51743 -0.50924 -0.45737 -0.45176 -0.44043 -0.43688 -0.43294 -0.42297 -0.41733 -0.41346 -0.40873 -0.40528 -0.39217 -0.38929 -0.38672 -0.37582 -0.36331 -0.35060 -0.34410 -0.34197 -0.33649 -0.33402 -0.32303 -0.02101 -0.00091 0.01069 0.03319 0.04581 0.04759 0.06767 0.07925 0.08371 0.09216 0.10152 0.10545 0.12440 0.12771 0.13344 0.13482 0.14357 0.14478 0.15219 0.15713 0.15864 0.16534 0.17116 0.17709 0.18554 0.18867 0.19398 0.20285 0.20524 0.20624 0.21509 0.21854 0.22087 0.22451 0.23278 0.23647 0.24339 0.25134 0.25450 0.25625 0.25945 0.26401 0.26854 0.27442 0.27988 0.28174 0.28728 0.28991 0.30130 0.30870 0.31769 0.32053 0.32728 0.34175 0.35774 0.37286 0.37431 0.38488 0.39383 0.39928 0.40566 0.41313 0.42140 0.43145 0.44048 0.45337 0.46766 0.47587 0.47993 0.48542 0.49161 0.50026 0.50184 0.51178 0.51965 0.52262 0.53410 0.54172 0.55071 0.55756 0.56350 0.56933 0.58044 0.59131 0.60668 0.61578 0.62053 0.62248 0.63326 0.64011 0.65560 0.66146 0.67599 0.68176 0.69899 0.70251 0.71723 0.72002 0.72535 0.73522 0.73920 0.74755 0.76977 0.78189 0.78944 0.80018 0.80991 0.81341 0.82590 0.83592 0.84170 0.85045 0.85681 0.86137 0.87499 0.88468 0.89636 0.90738 0.90897 0.91379 0.91688 0.92772 0.93327 0.94230 0.95319 0.96926 0.97183 0.97666 0.98109 0.98703 0.99663 1.00211 1.00859 1.02337 1.02829 1.02900 1.04287 1.05388 1.05598 1.06038 1.06792 1.07105 1.09232 1.09891 1.10254 1.10940 1.11813 1.12544 1.13757 1.14107 1.14913 1.16936 1.17136 1.17602 1.18069 1.19588 1.20152 1.20825 1.22356 1.22797 1.23124 1.23763 1.25364 1.26469 1.27132 1.27763 1.29361 1.29647 1.30634 1.31455 1.31557 1.32555 1.33196 1.34624 1.35639 1.36343 1.36779 1.37517 1.38797 1.39748 1.40215 1.40952 1.42684 1.43902 1.44435 1.45515 1.46345 1.46866 1.48461 1.48906 1.50529 1.51011 1.51459 1.52267 1.54147 1.55075 1.56330 1.57094 1.57679 1.58756 1.59986 1.60256 1.61399 1.63134 1.63913 1.65044 1.68054 1.68496 1.70388 1.73251 1.74498 1.75873 1.78010 1.78489 1.79814 1.80438 1.82029 1.84683 1.85552 1.86902 1.89868 1.90839 1.93557 1.96460 1.98077 1.98559 2.02275 2.03673 2.05653 2.06398 2.10035 2.10900 2.11663 2.13418 2.15268 2.18025 2.19841 2.20267 2.24194 2.25263 2.28945 2.29537 2.34609 2.38920 2.41408 2.53733 2.56858 2.62684 2.63183 2.66049 2.70034 2.71049 2.72596 2.73872 2.74401 2.76848 2.77067 2.79688 2.81746 2.82436 2.84504 2.85756 2.88574 2.91614 2.98841 3.03254 3.04260 3.08197 3.12503 3.13656 3.14937 3.17181 3.18327 3.19949 3.20120 3.21667 3.23805 3.25531 3.27668 3.29075 3.30316 3.31243 3.32785 3.35545 3.36888 3.37253 3.38823 3.39073 3.41232 3.41689 3.43003 3.43339 3.43895 3.44263 3.45237 3.45565 3.46892 3.47223 3.48534 3.49078 3.49537 3.51030 3.51598 3.52456 3.56142 3.57412 3.59382 3.62672 3.68505 3.69626 3.74711 3.77438 3.80276 3.85590 3.86525 3.87470 3.89358 3.93774 3.99157 3.99979 4.03215 4.04884 4.08103 4.08974 4.10625 4.12912 4.14115 4.16164 4.17697 4.18438 4.21313 4.23636 4.25755 4.27258 4.29039 4.30804 4.31816 4.33974 4.35138 4.36170 4.38329 4.38870 4.42848 4.60740 4.61857 4.62155 4.63473 4.64605 4.65534 4.67877 4.68824 4.70496 4.70629 4.71657 4.72440 4.73600 4.75280 4.76891 4.78486 4.80072 4.80586 4.81787 4.82901 4.83401 4.85132 4.87156 4.89689 4.91837 4.93420 4.94226 4.96267 4.99915 5.03437 5.04538 5.05359 5.05968 5.06703 5.07376 5.08590 5.11462 5.12201 5.12839 5.14172 5.15020 5.17548 5.18486 5.19261 5.20214 5.22114 5.23181 5.23937 5.24728 5.25885 5.26645 5.27547 5.27894 5.28614 5.29622 5.29727 5.31438 5.32107 5.32781 5.33973 5.35038 5.37815 5.40397 5.40723 5.42749 5.43162 5.44331 5.45174 5.46291 5.46633 5.47524 5.48394 5.49373 5.51883 5.54229 5.55549 5.56948 5.58752 5.58999 5.59862 5.61510 5.62286 5.63189 5.65787 5.67418 5.69444 5.71283 5.72922 5.73944 5.74591 5.75495 5.76294 5.77578 5.79755 5.80814 5.81331 5.83597 5.88554 5.92949 6.09297 6.42988 6.47287 6.51142 6.54626 6.57528 6.61073 6.63722 6.63798 6.64006 6.66102 6.67266 6.70473 6.73188 6.73346 6.75313 6.79297 6.85682 6.88374 6.90720 6.92592 6.94539 6.95066 6.97992 6.98630 6.99335 7.00268 7.00959 7.01230 7.02298 7.04722 7.05535 7.06540 7.08050 7.12835 7.13497 7.14029 7.18325 7.21825 7.34869 7.36484 7.40320 7.44715 7.47386 7.65339 8.04047 8.06077 14.32015 14.33179 14.34063 14.36662 14.37570 14.38558 14.38864 14.40142 14.40337 14.41182 14.41597 14.42319 14.42553 14.43371 14.44332 14.44854 14.45548 14.45587 14.46601 14.46880 14.48157 14.49104 14.50216 14.59056 14.65211 14.65684 14.65915 14.67414 14.68045 14.68371 14.71152 14.78620 14.92100 15.02432 15.03196 15.04272 15.05259 15.07240 15.08123 15.09435 16.01364 19.33497 19.34510 19.36198 19.36772 19.37899 19.39848 19.41753 19.42841 19.46438 19.51277 19.51925 19.57493 19.59645 19.62396 19.67295 49.98488 49.99105 49.99909 50.03260 50.04248 50.04270 50.06293 50.12863 66.98221 67.06600 67.07928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.279343 -0.496301 -0.463905 -0.448157 -1.108616 0.617645 0.648123 0.266803 0.240657 -0.773496 0.386434 -0.646163 0.282425 0.383412 0.342791 -0.714575 0.437752 -0.602227 0.355592 -0.625991 0.282832 0.351847 -0.575489 0.300992 0.269483 -0.603311 0.340798 0.271301 -0.00000 3.2297 0.0573 -0.8032 3.3285 -56.0128 -71.3464 -81.8082 -2.0690 10.6273 -1.3439 13.7096 -1.6239 -12.0857 -2.0690 10.6273 -1.3439 8.4533 -1.4736 -15.0704 59.6562 -13.3141 -21.7395 -14.3828 -11.0388 8.5781 -4.3901 -1638.6821 -1007.3433 -543.4744 -80.4244 240.5429 45.1978 11.3497 26.4672 -4.0162 -371.5702 -442.6097 -277.2824 -21.2614 14.4490 -0.6196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-135 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5631461 RMSD=3.527e-09 Dipole=1.1622159,0.1860562,-0.5740734 Quadrupole=12.8181173,-1.4111651,-11.4069522,-0.0211889,3.2600242,0.0304896 PG=C01 [X(B1F3H16O8)] 0 -0.418518831 -1.2155318995 -0.1178146194 0 -1.643021471 -1.8726373392 -0.1461820445 0 0.6620446242 -2.1057212634 -0.2423156267 0 -0.3566538517 -0.2718176739 -1.1871312526 0 -0.2887357635 -0.5099678978 1.1893524947 0 0.61065885 -0.0584181908 1.3417871032 0 -1.0752862379 0.1670677691 1.4190316045 0 2.2259089141 3.5418337548 -0.5110755069 0 -4.7600861492 -0.554669413 0.0647496787 0 -2.104688411 1.1279947351 1.6042266624 0 -1.9008611825 1.7945275973 0.9089172723 0 1.9895804245 0.6515508048 1.471316686 0 2.6550748859 0.0993601217 1.0261669509 0 -2.9487539041 0.6996996904 1.3520301798 0 1.9761534415 1.4987288088 0.9837042487 0 1.728055764 2.7294688342 -0.3772727069 0 1.9673139161 2.1078060787 -1.1129656039 0 -4.0067129005 -0.5961130953 0.6600071653 0 -3.3692940142 -1.2123668846 0.2665335028 0 3.2245924542 -1.2058557943 -0.2863791984 0 3.9812900143 -1.7995787826 -0.2597613523 0 2.4227666858 -1.7605451195 -0.2761014499 0 2.1578734205 0.7297895413 -2.0976661106 0 2.7351064557 0.0813789531 -1.6596221967 0 1.2867366055 0.304822055 -2.0945101113 0 -1.1200162211 2.469014882 -0.5480236716 0 -0.19721262 2.7581104511 -0.4316292389 0 -1.0429574067 1.6625912031 -1.0759057907