Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF115 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7155,1.5275,1.3293;1.0583,.9035,2.061;1.3679,1.4784,.4898;1.1995,-.1708,3.9137;.4415,1.8833,-2.6347;.1592,2.7924,-2.7456;-1.5106,.6496,.5453;-.2042,1.1935,1.0212;-.3634,1.3802,-2.4238;-2.2881,1.1207,.8526;1.5596,-.1591,3.0255;1.3668,-1.0414,2.6175;1.8229,-1.4641,-.9444;2.1266,-1.9657,-1.7038;.8601,-1.3624,-1.0474;2.1436,1.3175,-.6674;2.2831,.3621,-.7968;1.5942,1.603,-1.4395;.9778,-2.3662,1.686;.0672,-2.3001,1.381;1.5007,-2.2792,.8751;-1.8315,-.2182,-.5928;-1.7767,.5005,-1.8101;-.8214,-1.2225,-.6469;-3.0675,-.7936,-.447; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071816/Gau-9124.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071816/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF115/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF115 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 24 17 18 20 21 23 24 25 1.0209 1.0644 1.0258 1.5201 1.4023 0.9586 0.9583 0.9723 1.684 1.493 0.9596 1.4668 1.7742 0.991 1.6656 0.9594 0.9736 1.8891 1.7342 0.9741 0.9897 0.9626 0.9688 1.4146 1.4254 1.3712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 13 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 15 17 17 24 17 18 18 16 20 21 21 23 24 25 24 25 25 22 22 109.3493 108.4997 107.3153 105.7879 116.2097 109.0623 115.3468 130.8652 111.2036 118.2018 107.2804 107.3083 106.5011 119.3492 98.5176 160.5372 107.5436 107.6747 105.0029 157.455 110.0893 105.7052 103.8408 111.0128 106.9336 111.2768 107.3306 109.856 110.3178 125.4795 138.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 5 1 1 1 5 11 5 2 3 8 9 12 18 2 3 8 9 12 18 11 16 7 23 19 16 11 16 7 23 19 16 13 19 5 1 5 7 13 19 5 1 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4588 179.1689 172.3512 169.7145 170.0624 181.9378 175.5212 177.3735 179.0166 180.8014 175.3091 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 17 14 15 13 3 18 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 15 16 16 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 15 15 17 17 24 17 17 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 24 24 16 16 22 13 13 9 9 9 15 15 15 103.9808 -95.5906 -138.8381 21.5905 169.7789 -69.7513 -75.7175 44.7522 44.7279 156.1985 -71.2789 40.1917 70.4392 -178.1236 -47.2788 64.1583 -121.4264 2.021 -75.2882 41.4888 162.0246 85.2427 -157.9803 -37.4445 -48.3735 61.2622 78.338 -172.0263 145.7673 -90.0904 129.0467 14.6089 106.0684 49.4508 -65.0298 57.5999 -58.9333 -178.895 -71.0624 48.1247 167.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 808.5370151384 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.78D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 42 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00121 0.00171 0.00192 0.00237 0.00567 0.00673 0.00717 0.00936 0.01100 0.01390 0.01661 0.01882 0.02187 0.02495 0.02877 0.03204 0.03289 0.03383 0.03607 0.03991 0.04577 0.04795 0.04913 0.05572 0.06169 0.06199 0.06251 0.06917 0.07303 0.07619 0.07891 0.08534 0.08911 0.09260 0.09540 0.10551 0.10871 0.11513 0.11720 0.12550 0.12969 0.13352 0.13951 0.14333 0.16149 0.16992 0.18285 0.18864 0.33972 0.35511 0.39479 0.40351 0.41323 0.45991 0.48100 0.49179 0.50376 0.51240 0.51451 0.52357 0.54351 0.55404 0.55565 0.55814 0.56047 0.56464 0.96834 2.78851 -7.35945331e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 1.91183 1.99211 1.94604 2.95888 2.72475 1.81580 1.81560 1.84313 3.28462 2.82004 1.81524 2.76840 3.31229 1.87445 3.18755 1.81883 1.84456 3.50623 3.37801 1.84747 1.86093 1.83250 1.83291 2.69599 2.73238 2.60371 1.90473 1.90693 1.87959 1.87070 2.27708 1.87340 2.11345 2.20713 1.94786 2.20665 1.87463 1.89276 1.86479 2.08993 1.77181 2.64147 1.91523 1.89968 1.83043 2.82534 1.89767 1.93119 1.79697 1.93474 1.86345 1.94614 1.85049 1.92919 1.93656 2.37015 2.22793 2.97996 3.10247 3.09505 2.96840 2.89600 2.89912 3.14376 3.07404 3.08479 3.30452 3.16068 2.97544 1.79305 -1.55265 -2.44446 0.49303 2.87288 -1.15059 -1.41036 0.84935 0.87874 2.85418 -1.17026 0.80517 1.40701 -2.90732 -0.84938 1.11948 -2.16051 0.34202 -1.29287 0.71501 2.83291 1.66511 -2.61019 -0.49229 -0.71458 1.19742 1.69653 -2.67466 2.78748 -1.29296 2.21172 0.16626 2.06348 0.82666 -1.21127 0.68648 -1.32948 2.85358 -1.70259 0.36129 2.45663 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00000 0.00011 0.00001 -0.00000 -0.00001 0.00012 -0.00004 -0.00000 0.00002 0.00008 -0.00001 0.00012 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00004 0.00004 0.00001 0.00022 0.00009 -0.00021 0.00006 0.00006 -0.00016 -0.00008 -0.00006 -0.00001 -0.00025 0.00016 0.00007 -0.00001 -0.00007 0.00001 -0.00008 -0.00008 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00040 -0.00060 0.00004 0.00001 0.00013 -0.00023 0.00010 -0.00011 0.00009 -0.00005 -0.00001 0.00024 -0.00006 -0.00004 0.00028 -0.00024 0.00028 -0.00024 0.00040 -0.00001 0.00042 0.00001 0.00025 0.00022 0.00029 0.00025 0.00021 0.00016 -0.00016 -0.00021 0.00020 0.00059 0.00064 0.00061 0.00062 0.00008 0.00005 0.00006 -0.00032 -0.00035 -0.00065 -0.00068 -0.00052 -0.00073 0.00042 0.00043 0.00034 -0.00058 -0.00050 -0.00086 -0.00082 -0.00084 0.00014 0.00011 0.00013 0.00004 -0.00002 0.00004 -0.00008 0.00005 0.00001 0.00000 0.00000 0.00009 -0.00011 0.00000 0.00002 -0.00001 -0.00000 0.00017 -0.00000 -0.00001 0.00032 0.00009 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00007 0.00001 -0.00009 -0.00005 -0.00005 0.00003 0.00017 0.00002 -0.00029 0.00016 0.00006 -0.00018 -0.00006 -0.00005 -0.00001 -0.00007 -0.00007 0.00009 0.00020 -0.00006 -0.00004 -0.00012 0.00004 -0.00011 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00004 0.00007 0.00002 -0.00005 -0.00004 0.00003 -0.00010 0.00011 0.00008 -0.00016 0.00003 -0.00005 -0.00008 -0.00000 -0.00010 0.00033 -0.00005 0.00016 -0.00022 0.00021 -0.00008 0.00008 -0.00021 -0.00006 -0.00004 0.00008 0.00010 0.00031 0.00050 -0.00002 0.00017 -0.00059 -0.00033 0.00018 0.00019 0.00021 -0.00024 -0.00023 -0.00020 0.00047 0.00047 0.00014 0.00014 -0.00001 -0.00013 -0.00004 0.00007 0.00009 -0.00011 -0.00012 0.00018 0.00022 0.00017 0.00008 0.00007 0.00007 0.00004 -0.00007 0.00006 -0.00009 0.00016 0.00001 0.00000 -0.00001 0.00021 -0.00016 0.00000 0.00003 0.00007 -0.00001 0.00029 -0.00000 -0.00000 0.00032 0.00009 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00008 -0.00000 -0.00009 -0.00009 -0.00002 0.00003 0.00038 0.00011 -0.00049 0.00022 0.00012 -0.00034 -0.00014 -0.00011 -0.00002 -0.00032 0.00009 0.00016 0.00019 -0.00013 -0.00003 -0.00020 -0.00004 -0.00011 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00005 0.00048 -0.00058 -0.00001 -0.00003 0.00015 -0.00033 0.00021 -0.00003 -0.00007 -0.00002 -0.00006 0.00015 -0.00007 -0.00014 0.00061 -0.00029 0.00044 -0.00046 0.00061 -0.00009 0.00050 -0.00020 0.00019 0.00018 0.00036 0.00035 0.00052 0.00066 -0.00018 -0.00004 -0.00039 0.00026 0.00081 0.00080 0.00083 -0.00016 -0.00018 -0.00015 0.00016 0.00012 -0.00051 -0.00054 -0.00053 -0.00086 0.00038 0.00050 0.00042 -0.00069 -0.00062 -0.00067 -0.00061 -0.00067 0.00021 0.00018 0.00020 1.91187 1.99204 1.94610 2.95880 2.72491 1.81581 1.81561 1.84312 3.28483 2.81988 1.81524 2.76843 3.31236 1.87444 3.18784 1.81883 1.84456 3.50655 3.37810 1.84746 1.86090 1.83252 1.83290 2.69603 2.73229 2.60371 1.90464 1.90684 1.87957 1.87073 2.27746 1.87351 2.11296 2.20735 1.94799 2.20630 1.87449 1.89265 1.86478 2.08961 1.77190 2.64164 1.91542 1.89956 1.83040 2.82514 1.89763 1.93108 1.79695 1.93473 1.86339 1.94616 1.85052 1.92918 1.93660 2.37063 2.22735 2.97995 3.10244 3.09520 2.96807 2.89622 2.89909 3.14369 3.07402 3.08473 3.30467 3.16062 2.97529 1.79366 -1.55294 -2.44402 0.49257 2.87349 -1.15069 -1.40986 0.84915 0.87893 2.85436 -1.16990 0.80552 1.40753 -2.90666 -0.84956 1.11944 -2.16090 0.34228 -1.29206 0.71581 2.83374 1.66495 -2.61036 -0.49243 -0.71442 1.19754 1.69603 -2.67520 2.78695 -1.29382 2.21210 0.16676 2.06391 0.82597 -1.21189 0.68581 -1.33008 2.85291 -1.70237 0.36147 2.45683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.001044 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.679664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 24 17 18 20 21 23 24 25 1.0117 1.0542 1.0298 1.5658 1.4419 0.9609 0.9608 0.9753 1.7381 1.4923 0.9606 1.465 1.7528 0.9919 1.6868 0.9625 0.9761 1.8554 1.7876 0.9776 0.9848 0.9697 0.9699 1.4267 1.4459 1.3778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 13 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 15 17 17 24 17 18 18 16 20 21 21 23 24 25 24 25 25 22 22 109.133 109.2589 107.6925 107.1833 130.467 107.338 121.0918 126.4592 111.6042 126.4316 107.4083 108.4473 106.8447 119.7442 101.5171 151.3453 109.7344 108.8437 104.8757 161.8802 108.7284 110.6492 102.9586 110.8525 106.7678 111.5056 106.0255 110.5347 110.9565 135.7996 127.6509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 11 5 1 1 1 5 11 2 3 8 9 12 18 2 3 8 9 12 11 16 7 23 19 16 11 16 7 23 19 13 19 5 1 5 7 13 19 5 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.7393 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7585 177.3332 170.0768 165.9287 166.1072 180.1242 176.1293 176.7456 189.3352 181.0937 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 17 14 15 13 3 18 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 15 16 16 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 15 15 17 17 24 17 17 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 24 24 16 16 22 13 13 9 9 9 15 15 102.7341 -88.9601 -140.0572 28.2486 164.6041 -65.9242 -80.8076 48.6641 50.3484 163.5325 -67.0511 46.133 80.6155 -166.5773 -48.666 64.1412 -123.7881 19.5963 -74.0761 40.9672 162.3138 95.404 -149.5527 -28.2061 -40.9421 68.6073 97.204 -153.2465 159.711 -74.0813 126.7223 9.5259 118.2287 47.3644 -69.4004 39.3326 -76.1733 163.4981 -97.5512 20.7004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253680625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7155,1.5275,1.3293;1.0583,.9035,2.061;1.3679,1.4784,.4898;1.1995,-.1708,3.9137;.4415,1.8833,-2.6347;.1592,2.7924,-2.7456;-1.5106,.6496,.5453;-.2042,1.1935,1.0212;-.3634,1.3802,-2.4238;-2.2881,1.1207,.8525;1.5596,-.1591,3.0255;1.3668,-1.0414,2.6175;1.8229,-1.4641,-.9444;2.1266,-1.9657,-1.7038;.8601,-1.3624,-1.0474;2.1436,1.3174,-.6674;2.2831,.3621,-.7968;1.5942,1.603,-1.4395;.9778,-2.3662,1.686;.0672,-2.3001,1.381;1.5007,-2.2792,.8751;-1.8315,-.2182,-.5928;-1.7767,.5005,-1.8101;-.8214,-1.2225,-.6469;-3.0675,-.7936,-.4469; 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0.7173703 0.5642219 0.4649421 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 -9.21154621e-01 6.00586857e-01 -4.68722370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001690072 0.000887882 0.001330656 -0.001088898 0.002011577 -0.002019068 -0.000999843 -0.000048988 0.001959692 -0.000138980 -0.000193753 0.003780085 0.003534024 -0.000749819 0.000301667 -0.001323094 0.003540078 -0.001790119 0.001325785 0.002070433 0.002357266 -0.000882315 -0.000798020 -0.000624371 -0.004671058 -0.002142827 0.000550243 -0.001979596 0.000129105 0.000003063 0.001308904 0.000996509 -0.000159310 -0.000320597 -0.001804452 0.000380572 0.002485281 0.001754499 0.003667712 0.001412712 -0.001876420 -0.002506786 -0.004592658 -0.000521804 -0.000877423 0.001673576 0.000890329 -0.000674485 0.000784660 -0.002102399 -0.000650756 0.000587259 -0.000113291 -0.000807264 0.001458659 0.000271149 0.002413870 -0.004038204 -0.000185349 -0.002205866 0.001763189 -0.000108040 -0.003959718 -0.001784461 0.000677041 0.001677923 0.003067374 0.005195082 -0.005957515 0.008513956 -0.005023608 0.001884344 -0.007785751 -0.002754913 0.001925590 0.008513956 0.002533943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030118695630 -860.030120336366 -0.000001640736 -860.030120325687 0.000000010679 -860.030120360997 -0.000000035310 -860.030120361197 -0.000000000200 -860.030120361202 -0.000000000005 -860.030120361220 -0.000000000018 -860.030120361 7 8.574146281019e+02 -3.660728226792e+03 1.133151149216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17806.700S Tue Apr 25 01:32:15 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.667039 0.467076 0.475383 0.285584 -0.621180 0.275953 -0.868949 0.477247 0.315068 0.299101 -0.688948 0.413124 -0.638068 0.300038 0.296274 -0.701408 0.356420 0.422412 -0.535645 0.273414 0.302500 1.029731 -0.417941 -0.484942 -0.365206 -0.00000 -24.65375 -24.64097 -24.62872 -19.18497 -19.16468 -19.15287 -19.14424 -19.14369 -19.14354 -19.13614 -6.85720 -1.19803 -1.15772 -1.14902 -1.09195 -1.05504 -1.04605 -1.03866 -1.02828 -1.02587 -1.01979 -0.59990 -0.59342 -0.58962 -0.57564 -0.56946 -0.56348 -0.55487 -0.54904 -0.52352 -0.50049 -0.49692 -0.46463 -0.45288 -0.43451 -0.42851 -0.41738 -0.41486 -0.41370 -0.40549 -0.39776 -0.38826 -0.38559 -0.36659 -0.36112 -0.35813 -0.35332 -0.34694 -0.33886 -0.33664 -0.33141 -0.02004 0.00441 0.01003 0.02653 0.04733 0.05827 0.07341 0.07611 0.08264 0.10611 0.10996 0.11223 0.12059 0.13082 0.13218 0.13580 0.14253 0.15537 0.15612 0.16148 0.16439 0.17692 0.18356 0.19286 0.19822 0.19996 0.21489 0.21843 0.22535 0.23208 0.23517 0.23717 0.24864 0.25218 0.25609 0.26321 0.27216 0.27538 0.28266 0.29095 0.29592 0.29786 0.30955 0.31299 0.31822 0.32451 0.32948 0.33492 0.33838 0.34402 0.36842 0.38333 0.39275 0.39797 0.41877 0.43422 0.43619 0.44760 0.47021 0.48108 0.49893 0.49990 0.50042 0.51594 0.52746 0.53336 0.53565 0.54035 0.55176 0.56466 0.57652 0.58966 0.59912 0.60549 0.62257 0.62896 0.63838 0.66260 0.66616 0.78971 0.91300 0.94017 0.95160 0.95649 0.96669 0.97313 0.97975 0.98716 0.99461 1.00862 1.01460 1.02362 1.02839 1.03920 1.05233 1.05495 1.07494 1.08230 1.08934 1.09519 1.10397 1.10924 1.18664 1.21866 1.23457 1.25967 1.26572 1.28556 1.29014 1.30390 1.30949 1.31864 1.33075 1.33284 1.35000 1.35353 1.37033 1.38850 1.39236 1.39487 1.40338 1.40935 1.42962 1.43150 1.44339 1.45036 1.45846 1.46960 1.48552 1.49424 1.50004 1.52173 1.53881 1.55618 1.57171 1.60741 1.62632 1.63561 1.65035 1.66134 1.67424 1.71399 1.74355 1.75488 1.76721 1.79301 1.80096 1.86851 1.87928 1.97936 1.99622 2.00688 2.02266 2.03788 2.06605 2.09869 2.10558 2.14323 2.15597 2.20826 2.22664 2.23326 2.26579 2.28029 2.30472 2.33457 2.34848 2.37124 2.40170 2.44102 2.46789 2.48474 2.50111 2.57829 2.59890 2.63625 2.67272 2.68709 2.70236 2.73528 2.74795 2.78970 2.82085 2.84129 3.02910 3.05782 3.08367 3.09396 3.11214 3.11537 3.12621 3.14152 3.15084 3.15902 3.18425 3.21900 3.24896 3.26408 3.27875 3.28739 3.29378 3.31154 3.32484 3.35259 3.49362 3.58966 3.64574 3.68787 3.70359 3.72318 3.73734 3.79186 3.80518 3.81035 3.81477 3.82494 3.83528 3.84651 3.87213 3.87677 3.87943 3.89488 3.90602 3.91694 3.92202 3.92612 3.95953 3.98693 4.09410 4.22706 4.24965 4.37872 4.66354 4.67750 4.93617 4.95305 4.97008 4.99438 5.00938 5.01734 5.08416 5.25749 5.32339 5.36917 5.38882 5.39495 5.42741 5.55014 5.59117 5.62685 5.64656 5.64983 5.67090 5.77237 5.81123 6.33603 6.34418 6.35916 6.40604 6.42909 6.46625 6.51095 6.66684 6.68604 14.56664 49.83836 49.86132 49.88543 49.89583 49.90605 49.92836 49.94528 66.83699 66.84824 66.85770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644646 0.454713 0.467973 0.295014 -0.645030 0.293790 -0.871575 0.500891 0.315406 0.310688 -0.694670 0.401571 -0.619627 0.296552 0.282390 -0.700813 0.370403 0.402220 -0.525483 0.275712 0.288439 1.038407 -0.437291 -0.497564 -0.357470 0.00000 -5.56084427e-01 7.21447705e-01 -4.59898225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4134 1.8337 -1.1689 2.5936 -66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924 -1.0438 -9.4950 10.5388 13.1088 -0.6376 7.4924 -10.4760 7.1568 23.8991 7.2195 11.3072 -37.6563 6.2454 1.9895 -11.3952 -19.0764 -1263.6998 -1066.9047 -494.8969 145.9390 61.0647 91.3168 -6.5436 1.8828 81.1254 -382.8386 -299.7044 -240.1371 25.0004 -24.8721 -5.2543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0301204 1.651E-9 1.511E-5 -9.5737119,1.1579865,8.4157253,-8.5441586,-5.2175022,0.1335067 C01 [X(B1F3H14O7)] 0.7339799 0.6133641 0.3553603 0.000020943 0.000040999 -0.000001471 -0.000013559 -0.000023425 0.000020046 -0.000007731 0.000004582 -0.000012149 -0.000010681 0.000013835 0.000006457 0.000009064 0.000006986 -0.000005441 -0.000001421 0.000006433 -0.000010210 0.000024297 -0.000017578 0.000001946 -0.000035784 -0.000004888 -0.000004954 -0.000000701 -0.000007558 0.000007443 -0.000001108 0.000012062 0.000003618 0.000014145 -0.000002182 0.000003188 0.000007165 0.000001424 -0.000007121 -0.000012535 -0.000008515 0.000022254 0.000003666 -0.000004161 -0.000003214 0.000007501 -0.000003386 0.000004063 0.000007816 -0.000012849 0.000030732 0.000005646 0.000017381 -0.000021861 -0.000006438 -0.000005330 0.000004219 0.000002000 -0.000002688 -0.000001414 -0.000014667 -0.000001159 -0.000017153 0.000015127 -0.000004633 -0.000004733 0.000032799 -0.000032368 0.000026958 0.000003658 0.000017718 -0.000040348 -0.000016293 0.000015580 0.000002463 -0.000032909 -0.000006281 -0.000003320 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF115 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; Optimization 7H2O-BF3/ CONF115 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF115/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 24 17 18 20 21 23 24 25 1.0117 1.0542 1.0298 1.5658 1.4419 0.9609 0.9608 0.9753 1.7381 1.4923 0.9606 1.465 1.7528 0.9919 1.6868 0.9625 0.9761 1.8554 1.7876 0.9776 0.9848 0.9697 0.9699 1.4267 1.4459 1.3778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 13 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 15 17 17 24 17 18 18 16 20 21 21 23 24 25 24 25 25 22 22 109.133 109.2589 107.6925 107.1833 130.467 107.338 121.0918 126.4592 111.6042 126.4316 107.4083 108.4473 106.8447 119.7442 101.5171 151.3453 109.7344 108.8437 104.8757 161.8802 108.7284 110.6492 102.9586 110.8525 106.7678 111.5056 106.0255 110.5347 110.9565 135.7996 127.6509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 5 1 1 1 5 11 5 2 3 8 9 12 18 2 3 8 9 12 18 11 16 7 23 19 16 11 16 7 23 19 16 13 19 5 1 5 7 13 19 5 1 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.7393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7585 177.3332 170.0768 165.9287 166.1072 180.1242 176.1293 176.7456 189.3352 181.0937 170.4799 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 17 14 15 13 3 18 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 15 16 16 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 15 15 17 17 24 17 17 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 24 24 16 16 22 13 13 9 9 9 15 15 15 102.7341 -88.9601 -140.0572 28.2486 164.6041 -65.9242 -80.8076 48.6641 50.3484 163.5325 -67.0511 46.133 80.6155 -166.5773 -48.666 64.1412 -123.7881 19.5963 -74.0761 40.9672 162.3138 95.404 -149.5527 -28.2061 -40.9421 68.6073 97.204 -153.2465 159.711 -74.0813 126.7223 9.5259 118.2287 47.3644 -69.4004 39.3326 -76.1733 163.4981 -97.5512 20.7004 140.7544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00041 0.00063 0.00082 0.00104 0.00106 0.00160 0.00283 0.00411 0.00455 0.00523 0.00626 0.00758 0.00885 0.00986 0.01061 0.01163 0.01228 0.01367 0.01536 0.01705 0.01905 0.01968 0.02031 0.02144 0.02345 0.02590 0.02734 0.02853 0.03002 0.03386 0.03688 0.03850 0.04428 0.04928 0.05179 0.05635 0.06079 0.06242 0.06791 0.06982 0.07623 0.08288 0.08378 0.08631 0.10175 0.10867 0.11977 0.13133 0.21395 0.24546 0.26429 0.30245 0.33936 0.38309 0.38528 0.42470 0.44477 0.44952 0.46574 0.47822 0.48475 0.50515 0.50857 0.53967 0.54422 0.54445 0.54493 1.38737 Angle between quadratic step and forces= 83.38 degrees. 1 2 3 0.00153669 0.00000442 0.00000000 0.00000279 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 1.91183 1.99211 1.94604 2.95888 2.72475 1.81580 1.81560 1.84313 3.28462 2.82004 1.81524 2.76840 3.31229 1.87445 3.18755 1.81883 1.84456 3.50623 3.37801 1.84747 1.86093 1.83250 1.83291 2.69599 2.73238 2.60371 1.90473 1.90693 1.87959 1.87070 2.27708 1.87340 2.11345 2.20713 1.94786 2.20665 1.87463 1.89276 1.86479 2.08993 1.77181 2.64147 1.91523 1.89968 1.83043 2.82534 1.89767 1.93119 1.79697 1.93474 1.86345 1.94614 1.85049 1.92919 1.93656 2.37015 2.22793 2.97996 3.10247 3.09505 2.96840 2.89600 2.89912 3.14376 3.07404 3.08479 3.30452 3.16068 2.97544 1.79305 -1.55265 -2.44446 0.49303 2.87288 -1.15059 -1.41036 0.84935 0.87874 2.85418 -1.17026 0.80517 1.40701 -2.90732 -0.84938 1.11948 -2.16051 0.34202 -1.29287 0.71501 2.83291 1.66511 -2.61019 -0.49229 -0.71458 1.19742 1.69653 -2.67466 2.78748 -1.29296 2.21172 0.16626 2.06348 0.82666 -1.21127 0.68648 -1.32948 2.85358 -1.70259 0.36129 2.45663 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00025 0.00034 -0.00018 0.00063 0.00003 0.00001 -0.00002 0.00054 -0.00095 0.00004 0.00014 0.00023 0.00001 0.00038 0.00002 -0.00002 0.00097 0.00044 -0.00005 -0.00006 0.00004 0.00003 0.00024 -0.00031 0.00006 -0.00034 -0.00041 -0.00009 0.00012 0.00197 -0.00076 -0.00139 0.00035 -0.00011 -0.00176 -0.00077 -0.00013 -0.00005 -0.00013 0.00043 0.00037 0.00052 0.00018 -0.00008 0.00009 0.00097 0.00016 0.00003 0.00000 -0.00008 -0.00009 0.00014 -0.00016 0.00020 0.00285 -0.00048 -0.00000 -0.00024 0.00095 -0.00039 0.00023 -0.00044 -0.00020 0.00040 -0.00026 0.00004 0.00018 -0.00067 0.00381 -0.00343 0.00313 -0.00410 0.00266 -0.00032 0.00221 -0.00077 0.00115 0.00149 0.00188 0.00221 0.00207 0.00251 0.00061 0.00105 -0.00477 -0.00258 0.00483 0.00496 0.00510 -0.00245 -0.00232 -0.00218 0.00062 0.00122 -0.00273 -0.00214 -0.00103 -0.00098 0.00315 0.00296 -0.00217 -0.00316 -0.00358 0.00073 0.00074 0.00050 0.00057 0.00061 0.00062 0.00018 -0.00025 0.00034 -0.00018 0.00063 0.00003 0.00001 -0.00002 0.00054 -0.00094 0.00004 0.00014 0.00023 0.00001 0.00038 0.00002 -0.00002 0.00097 0.00044 -0.00005 -0.00006 0.00004 0.00003 0.00024 -0.00031 0.00006 -0.00034 -0.00041 -0.00009 0.00012 0.00197 -0.00076 -0.00140 0.00034 -0.00012 -0.00176 -0.00077 -0.00013 -0.00005 -0.00013 0.00043 0.00037 0.00052 0.00018 -0.00007 0.00009 0.00097 0.00016 0.00003 0.00000 -0.00008 -0.00009 0.00014 -0.00016 0.00020 0.00285 -0.00049 -0.00000 -0.00024 0.00095 -0.00039 0.00023 -0.00044 -0.00020 0.00040 -0.00026 0.00004 0.00018 -0.00067 0.00380 -0.00343 0.00313 -0.00410 0.00266 -0.00032 0.00221 -0.00077 0.00115 0.00149 0.00188 0.00221 0.00207 0.00251 0.00061 0.00105 -0.00477 -0.00258 0.00483 0.00496 0.00510 -0.00245 -0.00232 -0.00218 0.00062 0.00122 -0.00273 -0.00214 -0.00103 -0.00098 0.00315 0.00296 -0.00217 -0.00316 -0.00358 0.00073 0.00074 0.00050 0.00057 0.00061 0.00062 1.91201 1.99186 1.94638 2.95870 2.72538 1.81583 1.81561 1.84311 3.28516 2.81910 1.81528 2.76854 3.31252 1.87446 3.18793 1.81885 1.84454 3.50720 3.37845 1.84742 1.86087 1.83254 1.83294 2.69623 2.73207 2.60377 1.90439 1.90652 1.87950 1.87082 2.27905 1.87264 2.11205 2.20747 1.94774 2.20489 1.87385 1.89263 1.86474 2.08980 1.77224 2.64185 1.91575 1.89986 1.83035 2.82543 1.89863 1.93135 1.79700 1.93474 1.86337 1.94605 1.85064 1.92904 1.93676 2.37300 2.22744 2.97996 3.10223 3.09600 2.96801 2.89623 2.89868 3.14356 3.07443 3.08453 3.30456 3.16086 2.97477 1.79685 -1.55607 -2.44133 0.48893 2.87554 -1.15091 -1.40815 0.84858 0.87990 2.85567 -1.16839 0.80739 1.40907 -2.90482 -0.84878 1.12052 -2.16528 0.33944 -1.28804 0.71997 2.83801 1.66266 -2.61251 -0.49447 -0.71395 1.19864 1.69380 -2.67679 2.78645 -1.29394 2.21487 0.16922 2.06131 0.82350 -1.21485 0.68722 -1.32873 2.85408 -1.70202 0.36190 2.45724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.006066 0.001537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.816236e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1576787385 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253496254 0.000000 1.011696 0.000000 1.054181 1.683434 0.000000 3.268935 2.271979 3.867295 0.000000 4.056273 4.906477 3.348057 7.083214 0.000000 4.622128 5.546440 3.997671 7.781253 0.960775 0.000000 2.520465 3.010057 2.980376 4.641318 4.008810 4.514058 0.000000 1.029800 1.664721 1.682745 3.680499 3.870293 4.428617 1.492302 0.000000 3.936088 4.763163 3.401037 6.879018 0.975341 1.558225 3.324114 3.513057 0.000000 3.145794 3.645702 3.738560 5.143407 4.575953 4.925800 0.960585 2.151795 3.862029 0.000000 2.569445 1.565773 3.015130 0.960879 6.206690 6.936823 4.112952 3.049749 6.039850 4.746409 0.000000 2.972649 2.089225 3.264387 1.584415 6.158194 6.966797 4.040294 3.232176 5.910174 4.757832 0.991915 0.000000 4.064097 4.106417 3.396091 5.294115 3.968305 4.928527 4.351498 4.040194 3.824018 5.300713 4.400543 3.807379 0.000000 4.972036 5.056500 4.237208 6.212440 4.224891 5.159469 5.135350 4.929177 4.134904 6.063150 5.326714 4.704118 0.962484 0.000000 3.897758 4.029582 3.383653 5.316276 3.727081 4.669520 3.640989 3.630593 3.352973 4.559474 4.464195 3.846742 0.976102 1.556803 0.000000 2.494233 2.990197 1.441876 4.950704 2.695864 3.446102 3.924902 2.937971 3.042974 4.751051 4.019850 4.077818 2.801126 3.425769 3.051368 0.000000 2.954464 3.245536 1.996684 4.952604 2.997836 3.880631 4.050595 3.254163 3.197964 4.961354 3.992491 3.819244 1.855417 2.478090 2.262421 0.977641 0.000000 2.950915 3.653285 1.991479 5.754313 1.738147 2.472225 3.887885 3.161188 2.232233 4.642968 4.839596 4.872296 3.132976 3.610852 3.209733 0.984762 1.555589 0.000000 3.869498 3.284150 3.906443 3.202259 6.029417 6.927803 4.136837 3.810009 5.656371 4.943635 2.659772 1.686778 2.918159 3.677151 2.859421 4.337809 3.742614 4.989738 0.000000 3.729396 3.324506 3.836214 3.606224 5.631573 6.502820 3.426398 3.416525 5.126460 4.204609 3.066203 2.199082 2.898669 3.660788 2.516229 4.339840 3.782565 4.833886 0.969719 0.000000 3.974353 3.522551 3.748567 3.801641 5.581439 6.516631 4.401051 3.999060 5.302017 5.293189 3.098142 2.222587 2.092066 2.797642 2.270319 3.853694 3.114760 4.502320 0.969934 1.517552 0.000000 3.564780 3.991431 3.681427 5.502175 3.814865 4.418570 1.464972 2.640338 2.948397 2.026112 4.887668 4.536663 3.805100 4.408887 2.905811 4.184527 4.030275 4.016213 4.059363 3.200149 4.169062 0.000000 4.021294 4.670399 3.828276 6.494786 2.710525 3.241388 2.381056 3.243043 1.752788 2.865643 5.761943 5.466246 3.799944 4.203234 2.974452 3.921675 3.828924 3.440670 4.968676 4.213538 4.823669 1.426657 0.000000 3.590503 3.732768 3.547127 4.936096 4.183772 4.990155 2.336448 2.917998 3.480535 3.137659 4.259453 3.675132 2.685231 3.322292 1.787567 3.872582 3.418126 3.955270 2.815491 1.976079 2.831834 1.445912 2.294550 0.000000 4.753645 5.094303 5.004626 6.311707 4.966151 5.459632 2.350416 3.765269 4.025994 2.413066 5.838107 5.428582 4.913339 5.422317 3.957774 5.561980 5.372844 5.367009 4.816756 3.863958 5.067445 1.377824 2.304945 2.326828 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0704,.7146,-1.8058;-1.9789,.3195,-1.6006;-.8668,1.488,-1.119;-3.9309,-.8393,-1.5078;2.1736,2.4766,-.1249;2.8567,2.8727,-.6722;.7054,-1.028,-1.4026;-.3492,-.0104,-1.6836;2.3674,1.5225,-.0675;1.1323,-1.5099,-2.1155;-3.3196,-.2637,-1.0405;-3.1211,-.668,-.1567;-.6387,.9591,2.2279;-.3076,1.2723,3.0756;-.0221,.2671,1.9216;-.5223,2.4742,-.1252;-.6637,2.1052,.769;.445,2.6519,-.1753;-2.4239,-1.1547,1.3001;-1.5599,-1.5535,1.1139;-2.1955,-.3847,1.844;1.3774,-1.2542,-.1206;2.3178,-.2161,.15;.3638,-1.152,.9054;1.9935,-2.4861,-.0837; 0.7173703 0.5642219 0.4649421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030120361240 -860.030120361 1 8.574146306804e+02 -3.660728227883e+03 1.133151147729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D+01 9.37D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.15D+00 1.67D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D-02 1.51D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-04 9.87D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-07 3.73D-05. 58 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.95D-13 3.51D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.821 1.889 74.847 0.848 1.702 72.565 89.672 0.892 88.414 0.483 2.605 87.282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4044.400S Tue Apr 25 01:40:59 2023 -24.65375 -24.64097 -24.62872 -19.18497 -19.16468 -19.15287 -19.14424 -19.14369 -19.14354 -19.13614 -6.85720 -1.19803 -1.15772 -1.14902 -1.09195 -1.05504 -1.04605 -1.03866 -1.02828 -1.02587 -1.01979 -0.59990 -0.59342 -0.58962 -0.57564 -0.56946 -0.56348 -0.55487 -0.54904 -0.52352 -0.50049 -0.49692 -0.46463 -0.45288 -0.43451 -0.42851 -0.41738 -0.41486 -0.41370 -0.40549 -0.39776 -0.38826 -0.38559 -0.36659 -0.36112 -0.35813 -0.35332 -0.34694 -0.33886 -0.33664 -0.33141 -0.02004 0.00441 0.01003 0.02653 0.04733 0.05827 0.07341 0.07611 0.08264 0.10611 0.10996 0.11223 0.12059 0.13082 0.13218 0.13580 0.14253 0.15537 0.15612 0.16148 0.16439 0.17692 0.18356 0.19286 0.19822 0.19996 0.21489 0.21843 0.22535 0.23208 0.23517 0.23717 0.24864 0.25218 0.25609 0.26321 0.27216 0.27538 0.28266 0.29095 0.29592 0.29786 0.30955 0.31299 0.31822 0.32451 0.32948 0.33492 0.33838 0.34402 0.36842 0.38333 0.39275 0.39797 0.41877 0.43422 0.43619 0.44760 0.47021 0.48108 0.49893 0.49990 0.50042 0.51594 0.52746 0.53336 0.53565 0.54035 0.55176 0.56466 0.57652 0.58966 0.59912 0.60549 0.62257 0.62896 0.63838 0.66260 0.66616 0.78971 0.91300 0.94017 0.95160 0.95649 0.96669 0.97313 0.97975 0.98716 0.99461 1.00862 1.01460 1.02362 1.02839 1.03920 1.05233 1.05495 1.07494 1.08230 1.08934 1.09519 1.10397 1.10924 1.18664 1.21866 1.23457 1.25967 1.26572 1.28556 1.29014 1.30390 1.30949 1.31864 1.33075 1.33284 1.35000 1.35353 1.37033 1.38850 1.39236 1.39487 1.40338 1.40935 1.42962 1.43150 1.44339 1.45036 1.45846 1.46960 1.48552 1.49424 1.50004 1.52173 1.53881 1.55618 1.57171 1.60741 1.62632 1.63561 1.65035 1.66134 1.67424 1.71399 1.74355 1.75488 1.76721 1.79301 1.80096 1.86851 1.87928 1.97936 1.99622 2.00688 2.02266 2.03788 2.06605 2.09869 2.10558 2.14323 2.15597 2.20826 2.22664 2.23326 2.26579 2.28029 2.30472 2.33457 2.34848 2.37124 2.40170 2.44102 2.46789 2.48474 2.50111 2.57829 2.59890 2.63625 2.67272 2.68709 2.70236 2.73528 2.74795 2.78970 2.82085 2.84129 3.02910 3.05782 3.08367 3.09396 3.11214 3.11537 3.12621 3.14152 3.15084 3.15902 3.18425 3.21900 3.24896 3.26408 3.27875 3.28739 3.29378 3.31154 3.32484 3.35259 3.49362 3.58966 3.64574 3.68787 3.70359 3.72318 3.73734 3.79186 3.80518 3.81035 3.81477 3.82494 3.83528 3.84651 3.87213 3.87677 3.87943 3.89488 3.90602 3.91694 3.92202 3.92612 3.95953 3.98693 4.09410 4.22706 4.24965 4.37872 4.66354 4.67750 4.93617 4.95305 4.97008 4.99438 5.00938 5.01734 5.08416 5.25749 5.32339 5.36917 5.38882 5.39495 5.42741 5.55014 5.59117 5.62685 5.64656 5.64983 5.67090 5.77237 5.81123 6.33603 6.34418 6.35916 6.40604 6.42909 6.46625 6.51095 6.66684 6.68604 14.56664 49.83836 49.86132 49.88543 49.89583 49.90605 49.92836 49.94528 66.83699 66.84824 66.85770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644646 0.454713 0.467973 0.295015 -0.645030 0.293790 -0.871575 0.500891 0.315406 0.310688 -0.694670 0.401572 -0.619627 0.296552 0.282390 -0.700814 0.370403 0.402220 -0.525483 0.275712 0.288439 1.038407 -0.437291 -0.497564 -0.357470 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.778930 -0.035834 -0.560887 0.001916 -0.040685 0.071809 0.038668 1.038407 -0.437291 -0.497564 -0.357470 -0.00000 -5.56084300e-01 7.21447589e-01 -4.59898137e-01 7.88210421e+01 1.88912168e+00 7.48469551e+01 8.48272454e-01 1.70164144e+00 7.25653622e+01 -3.8403 -3.4866 0.0005 0.0008 0.0011 5.0799 21.5020 28.6726 43.8536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4931 28.6625 43.8515 57.5820 65.3309 71.1575 87.5771 104.8754 114.0391 154.9419 171.6621 179.8886 187.8642 206.3886 215.5900 241.8654 255.0776 271.5045 276.9278 310.7259 334.2534 336.6699 378.8497 388.4378 392.0434 400.5740 415.7675 470.3780 494.2084 500.9998 525.9358 548.6049 605.7117 632.5507 686.8147 709.7989 745.8790 785.3579 826.6040 883.0592 918.7050 950.7990 992.9077 1020.2529 1076.9765 1107.7848 1226.5007 1412.2951 1619.3495 1635.1576 1643.2063 1696.5237 1713.3613 1739.6183 1801.8638 2241.4842 2659.6419 2974.0388 3302.0504 3444.4969 3570.9273 3623.9570 3631.2978 3723.3044 3776.7492 3878.1966 3888.6890 3893.0498 3898.8910 9.3818 9.1799 5.5446 6.0014 7.6388 5.1203 6.8355 5.4808 5.7103 4.9691 2.1918 2.0493 4.1684 1.7461 2.1646 1.6133 2.4288 4.1666 5.2200 1.2839 10.9968 4.6882 1.4747 1.1664 2.4147 2.8766 1.2274 1.0978 7.7405 8.4611 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0.000006990 -0.000005436 -0.000001419 0.000006419 -0.000010205 0.000024300 -0.000017582 0.000001942 -0.000035773 -0.000004883 -0.000004949 -0.000000688 -0.000007546 0.000007433 -0.000001115 0.000012067 0.000003621 0.000014165 -0.000002163 0.000003185 0.000007156 0.000001400 -0.000007143 -0.000012530 -0.000008514 0.000022258 0.000003669 -0.000004163 -0.000003219 0.000007491 -0.000003384 0.000004067 0.000007824 -0.000012841 0.000030732 0.000005645 0.000017371 -0.000021861 -0.000006441 -0.000005329 0.000004215 0.000002002 -0.000002696 -0.000001391 -0.000014680 -0.000001152 -0.000017159 0.000015140 -0.000004627 -0.000004746 0.000032802 -0.000032389 0.000026955 0.000003655 0.000017715 -0.000040341 -0.000016302 0.000015593 0.000002460 -0.000032896 -0.000006274 -0.000003319 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF115 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1576787385 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253496254 0.000000 1.011696 0.000000 1.054181 1.683434 0.000000 3.268935 2.271979 3.867295 0.000000 4.056273 4.906477 3.348057 7.083214 0.000000 4.622128 5.546440 3.997671 7.781253 0.960775 0.000000 2.520465 3.010057 2.980376 4.641318 4.008810 4.514058 0.000000 1.029800 1.664721 1.682745 3.680499 3.870293 4.428617 1.492302 0.000000 3.936088 4.763163 3.401037 6.879018 0.975341 1.558225 3.324114 3.513057 0.000000 3.145794 3.645702 3.738560 5.143407 4.575953 4.925800 0.960585 2.151795 3.862029 0.000000 2.569445 1.565773 3.015130 0.960879 6.206690 6.936823 4.112952 3.049749 6.039850 4.746409 0.000000 2.972649 2.089225 3.264387 1.584415 6.158194 6.966797 4.040294 3.232176 5.910174 4.757832 0.991915 0.000000 4.064097 4.106417 3.396091 5.294115 3.968305 4.928527 4.351498 4.040194 3.824018 5.300713 4.400543 3.807379 0.000000 4.972036 5.056500 4.237208 6.212440 4.224891 5.159469 5.135350 4.929177 4.134904 6.063150 5.326714 4.704118 0.962484 0.000000 3.897758 4.029582 3.383653 5.316276 3.727081 4.669520 3.640989 3.630593 3.352973 4.559474 4.464195 3.846742 0.976102 1.556803 0.000000 2.494233 2.990197 1.441876 4.950704 2.695864 3.446102 3.924902 2.937971 3.042974 4.751051 4.019850 4.077818 2.801126 3.425769 3.051368 0.000000 2.954464 3.245536 1.996684 4.952604 2.997836 3.880631 4.050595 3.254163 3.197964 4.961354 3.992491 3.819244 1.855417 2.478090 2.262421 0.977641 0.000000 2.950915 3.653285 1.991479 5.754313 1.738147 2.472225 3.887885 3.161188 2.232233 4.642968 4.839596 4.872296 3.132976 3.610852 3.209733 0.984762 1.555589 0.000000 3.869498 3.284150 3.906443 3.202259 6.029417 6.927803 4.136837 3.810009 5.656371 4.943635 2.659772 1.686778 2.918159 3.677151 2.859421 4.337809 3.742614 4.989738 0.000000 3.729396 3.324506 3.836214 3.606224 5.631573 6.502820 3.426398 3.416525 5.126460 4.204609 3.066203 2.199082 2.898669 3.660788 2.516229 4.339840 3.782565 4.833886 0.969719 0.000000 3.974353 3.522551 3.748567 3.801641 5.581439 6.516631 4.401051 3.999060 5.302017 5.293189 3.098142 2.222587 2.092066 2.797642 2.270319 3.853694 3.114760 4.502320 0.969934 1.517552 0.000000 3.564780 3.991431 3.681427 5.502175 3.814865 4.418570 1.464972 2.640338 2.948397 2.026112 4.887668 4.536663 3.805100 4.408887 2.905811 4.184527 4.030275 4.016213 4.059363 3.200149 4.169062 0.000000 4.021294 4.670399 3.828276 6.494786 2.710525 3.241388 2.381056 3.243043 1.752788 2.865643 5.761943 5.466246 3.799944 4.203234 2.974452 3.921675 3.828924 3.440670 4.968676 4.213538 4.823669 1.426657 0.000000 3.590503 3.732768 3.547127 4.936096 4.183772 4.990155 2.336448 2.917998 3.480535 3.137659 4.259453 3.675132 2.685231 3.322292 1.787567 3.872582 3.418126 3.955270 2.815491 1.976079 2.831834 1.445912 2.294550 0.000000 4.753645 5.094303 5.004626 6.311707 4.966151 5.459632 2.350416 3.765269 4.025994 2.413066 5.838107 5.428582 4.913339 5.422317 3.957774 5.561980 5.372844 5.367009 4.816756 3.863958 5.067445 1.377824 2.304945 2.326828 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0704,.7146,-1.8058;-1.9789,.3195,-1.6006;-.8668,1.488,-1.119;-3.9309,-.8393,-1.5078;2.1736,2.4766,-.1249;2.8567,2.8727,-.6722;.7054,-1.028,-1.4026;-.3492,-.0104,-1.6836;2.3674,1.5225,-.0675;1.1323,-1.5099,-2.1155;-3.3196,-.2637,-1.0405;-3.1211,-.668,-.1567;-.6387,.9591,2.2279;-.3076,1.2723,3.0756;-.0221,.2671,1.9216;-.5223,2.4742,-.1252;-.6637,2.1052,.769;.445,2.6519,-.1753;-2.4239,-1.1547,1.3001;-1.5599,-1.5535,1.1139;-2.1955,-.3847,1.844;1.3774,-1.2542,-.1206;2.3178,-.2161,.15;.3638,-1.152,.9054;1.9935,-2.4861,-.0837; 0.7173703 0.5642219 0.4649421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030120361229 -860.030120361 1 8.574146267418e+02 -3.660728226300e+03 1.133151150084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT54S Tue Apr 25 01:41:07 2023 -24.65375 -24.64097 -24.62872 -19.18497 -19.16468 -19.15287 -19.14424 -19.14369 -19.14354 -19.13614 -6.85720 -1.19803 -1.15772 -1.14902 -1.09195 -1.05504 -1.04605 -1.03866 -1.02828 -1.02587 -1.01979 -0.59990 -0.59342 -0.58962 -0.57564 -0.56946 -0.56348 -0.55487 -0.54904 -0.52352 -0.50049 -0.49692 -0.46463 -0.45288 -0.43451 -0.42851 -0.41738 -0.41486 -0.41370 -0.40549 -0.39776 -0.38826 -0.38559 -0.36659 -0.36112 -0.35813 -0.35332 -0.34694 -0.33886 -0.33664 -0.33141 -0.02004 0.00441 0.01003 0.02653 0.04733 0.05827 0.07341 0.07611 0.08264 0.10611 0.10996 0.11223 0.12059 0.13082 0.13218 0.13580 0.14253 0.15537 0.15612 0.16148 0.16439 0.17692 0.18356 0.19286 0.19822 0.19996 0.21489 0.21843 0.22535 0.23208 0.23517 0.23717 0.24864 0.25218 0.25609 0.26321 0.27216 0.27538 0.28266 0.29095 0.29592 0.29786 0.30955 0.31299 0.31822 0.32451 0.32948 0.33492 0.33838 0.34402 0.36842 0.38333 0.39275 0.39797 0.41877 0.43422 0.43619 0.44760 0.47021 0.48108 0.49893 0.49990 0.50042 0.51594 0.52746 0.53336 0.53565 0.54035 0.55176 0.56466 0.57652 0.58966 0.59912 0.60549 0.62257 0.62896 0.63838 0.66260 0.66616 0.78971 0.91300 0.94017 0.95160 0.95649 0.96669 0.97313 0.97975 0.98716 0.99461 1.00862 1.01460 1.02362 1.02839 1.03920 1.05233 1.05495 1.07494 1.08230 1.08934 1.09519 1.10397 1.10924 1.18664 1.21866 1.23457 1.25967 1.26572 1.28556 1.29014 1.30390 1.30949 1.31864 1.33075 1.33284 1.35000 1.35353 1.37033 1.38850 1.39236 1.39487 1.40338 1.40935 1.42962 1.43150 1.44339 1.45036 1.45846 1.46960 1.48552 1.49424 1.50004 1.52173 1.53881 1.55618 1.57171 1.60741 1.62632 1.63561 1.65035 1.66134 1.67424 1.71399 1.74355 1.75488 1.76721 1.79301 1.80096 1.86851 1.87928 1.97936 1.99622 2.00688 2.02266 2.03788 2.06605 2.09869 2.10558 2.14323 2.15597 2.20826 2.22664 2.23326 2.26579 2.28029 2.30472 2.33457 2.34848 2.37124 2.40170 2.44102 2.46789 2.48474 2.50111 2.57829 2.59890 2.63625 2.67272 2.68709 2.70236 2.73528 2.74795 2.78970 2.82085 2.84129 3.02910 3.05782 3.08367 3.09396 3.11214 3.11537 3.12621 3.14152 3.15084 3.15902 3.18425 3.21900 3.24896 3.26408 3.27875 3.28739 3.29378 3.31154 3.32484 3.35259 3.49362 3.58966 3.64574 3.68787 3.70359 3.72318 3.73734 3.79186 3.80518 3.81035 3.81477 3.82494 3.83528 3.84651 3.87213 3.87677 3.87943 3.89488 3.90602 3.91694 3.92202 3.92612 3.95953 3.98693 4.09410 4.22706 4.24965 4.37872 4.66354 4.67750 4.93617 4.95305 4.97008 4.99438 5.00938 5.01734 5.08416 5.25749 5.32339 5.36917 5.38882 5.39495 5.42741 5.55014 5.59117 5.62685 5.64656 5.64983 5.67090 5.77237 5.81123 6.33603 6.34418 6.35916 6.40604 6.42909 6.46625 6.51095 6.66684 6.68604 14.56664 49.83836 49.86132 49.88543 49.89583 49.90605 49.92836 49.94528 66.83699 66.84824 66.85770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644646 0.454713 0.467973 0.295014 -0.645030 0.293790 -0.871574 0.500891 0.315406 0.310688 -0.694670 0.401571 -0.619627 0.296552 0.282390 -0.700813 0.370403 0.402220 -0.525483 0.275712 0.288439 1.038407 -0.437291 -0.497564 -0.357470 -0.00000 -1.4134 1.8337 -1.1689 2.5936 -66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924 -1.0438 -9.4950 10.5388 13.1088 -0.6376 7.4924 -10.4760 7.1568 23.8991 7.2195 11.3072 -37.6563 6.2454 1.9895 -11.3952 -19.0764 -1263.6998 -1066.9047 -494.8969 145.9390 61.0647 91.3168 -6.5436 1.8828 81.1254 -382.8386 -299.7044 -240.1371 25.0004 -24.8721 -5.2543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0301204 RMSD=1.304e-09 Dipole=0.73398,0.6133642,0.3553603 Quadrupole=-9.5737112,1.1579862,8.415725,-8.5441588,-5.2175013,0.1335064 PG=C01 [X(B1F3H14O7)] 0 0.6514826292 1.5435829962 1.3834827995 0 0.9658534158 0.9391864624 2.1314167768 0 1.3057236187 1.446426933 0.5626132427 0 1.3085125219 -0.2409471428 4.0423740086 0 0.5030247502 1.9302108227 -2.6515920665 0 0.2238580352 2.7556345036 -3.0563527993 0 -1.5909384968 0.7450481747 0.5548487797 0 -0.284225375 1.2438413743 1.0751091289 0 -0.3045473728 1.42887154 -2.4330124896 0 -2.4160922274 1.1765239123 0.7907996984 0 1.5057593109 -0.1615732489 3.105314024 0 1.3475339943 -1.0414747879 2.6756248529 0 1.7653390944 -1.489004583 -1.0822056789 0 2.0489842316 -1.9273599034 -1.8907634733 0 0.7903623393 -1.4502550859 -1.1085375622 0 2.1237787575 1.2483379425 -0.6080932531 0 2.1994150744 0.2927302212 -0.8001223908 0 1.6585271098 1.627081567 -1.3890230068 0 0.9975295713 -2.3035878088 1.6127107642 0 0.1265493699 -2.1449299744 1.2170136056 0 1.5919599125 -2.2803896271 0.8466259836 0 -1.7842686059 -0.244134646 -0.508299109 0 -1.5001386649 0.3220952532 -1.7865806989 0 -0.7950536203 -1.27811525 -0.3009355525 0 -3.0580398636 -0.7688601779 -0.4844544231 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF115 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1576787385 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253496254 0.000000 1.011696 0.000000 1.054181 1.683434 0.000000 3.268935 2.271979 3.867295 0.000000 4.056273 4.906477 3.348057 7.083214 0.000000 4.622128 5.546440 3.997671 7.781253 0.960775 0.000000 2.520465 3.010057 2.980376 4.641318 4.008810 4.514058 0.000000 1.029800 1.664721 1.682745 3.680499 3.870293 4.428617 1.492302 0.000000 3.936088 4.763163 3.401037 6.879018 0.975341 1.558225 3.324114 3.513057 0.000000 3.145794 3.645702 3.738560 5.143407 4.575953 4.925800 0.960585 2.151795 3.862029 0.000000 2.569445 1.565773 3.015130 0.960879 6.206690 6.936823 4.112952 3.049749 6.039850 4.746409 0.000000 2.972649 2.089225 3.264387 1.584415 6.158194 6.966797 4.040294 3.232176 5.910174 4.757832 0.991915 0.000000 4.064097 4.106417 3.396091 5.294115 3.968305 4.928527 4.351498 4.040194 3.824018 5.300713 4.400543 3.807379 0.000000 4.972036 5.056500 4.237208 6.212440 4.224891 5.159469 5.135350 4.929177 4.134904 6.063150 5.326714 4.704118 0.962484 0.000000 3.897758 4.029582 3.383653 5.316276 3.727081 4.669520 3.640989 3.630593 3.352973 4.559474 4.464195 3.846742 0.976102 1.556803 0.000000 2.494233 2.990197 1.441876 4.950704 2.695864 3.446102 3.924902 2.937971 3.042974 4.751051 4.019850 4.077818 2.801126 3.425769 3.051368 0.000000 2.954464 3.245536 1.996684 4.952604 2.997836 3.880631 4.050595 3.254163 3.197964 4.961354 3.992491 3.819244 1.855417 2.478090 2.262421 0.977641 0.000000 2.950915 3.653285 1.991479 5.754313 1.738147 2.472225 3.887885 3.161188 2.232233 4.642968 4.839596 4.872296 3.132976 3.610852 3.209733 0.984762 1.555589 0.000000 3.869498 3.284150 3.906443 3.202259 6.029417 6.927803 4.136837 3.810009 5.656371 4.943635 2.659772 1.686778 2.918159 3.677151 2.859421 4.337809 3.742614 4.989738 0.000000 3.729396 3.324506 3.836214 3.606224 5.631573 6.502820 3.426398 3.416525 5.126460 4.204609 3.066203 2.199082 2.898669 3.660788 2.516229 4.339840 3.782565 4.833886 0.969719 0.000000 3.974353 3.522551 3.748567 3.801641 5.581439 6.516631 4.401051 3.999060 5.302017 5.293189 3.098142 2.222587 2.092066 2.797642 2.270319 3.853694 3.114760 4.502320 0.969934 1.517552 0.000000 3.564780 3.991431 3.681427 5.502175 3.814865 4.418570 1.464972 2.640338 2.948397 2.026112 4.887668 4.536663 3.805100 4.408887 2.905811 4.184527 4.030275 4.016213 4.059363 3.200149 4.169062 0.000000 4.021294 4.670399 3.828276 6.494786 2.710525 3.241388 2.381056 3.243043 1.752788 2.865643 5.761943 5.466246 3.799944 4.203234 2.974452 3.921675 3.828924 3.440670 4.968676 4.213538 4.823669 1.426657 0.000000 3.590503 3.732768 3.547127 4.936096 4.183772 4.990155 2.336448 2.917998 3.480535 3.137659 4.259453 3.675132 2.685231 3.322292 1.787567 3.872582 3.418126 3.955270 2.815491 1.976079 2.831834 1.445912 2.294550 0.000000 4.753645 5.094303 5.004626 6.311707 4.966151 5.459632 2.350416 3.765269 4.025994 2.413066 5.838107 5.428582 4.913339 5.422317 3.957774 5.561980 5.372844 5.367009 4.816756 3.863958 5.067445 1.377824 2.304945 2.326828 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0704,.7146,-1.8058;-1.9789,.3195,-1.6006;-.8668,1.488,-1.119;-3.9309,-.8393,-1.5078;2.1736,2.4766,-.1249;2.8567,2.8727,-.6722;.7054,-1.028,-1.4026;-.3492,-.0104,-1.6836;2.3674,1.5225,-.0675;1.1323,-1.5099,-2.1155;-3.3196,-.2637,-1.0405;-3.1211,-.668,-.1567;-.6387,.9591,2.2279;-.3076,1.2723,3.0756;-.0221,.2671,1.9216;-.5223,2.4742,-.1252;-.6637,2.1052,.769;.445,2.6519,-.1753;-2.4239,-1.1547,1.3001;-1.5599,-1.5535,1.1139;-2.1955,-.3847,1.844;1.3774,-1.2542,-.1206;2.3178,-.2161,.15;.3638,-1.152,.9054;1.9935,-2.4861,-.0837; 0.7173703 0.5642219 0.4649421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030120361230 -860.030120361 1 8.574146267418e+02 -3.660728226300e+03 1.133151150084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5950 163.24 0.0120 0.000 51 52 0.66548 51 53 -0.20845 -859.751007958 2 Singlet-A 7.7785 159.39 0.0184 0.000 50 52 0.65582 50 54 -0.19935 3 Singlet-A 7.8430 158.08 0.0361 0.000 49 52 0.67680 49 54 0.15292 4 Singlet-A 8.0544 153.93 0.0649 0.000 46 52 0.13959 48 52 0.63555 50 52 -0.10089 50 54 -0.13879 5 Singlet-A 8.1645 151.86 0.0156 0.000 46 52 0.45430 46 53 0.19537 47 52 -0.41714 47 54 -0.14151 48 52 -0.13902 6 Singlet-A 8.2435 150.40 0.0705 0.000 46 52 0.38812 47 52 0.43627 47 54 0.16680 47 55 0.10313 48 54 0.10342 51 53 -0.22951 7 Singlet-A 8.2657 150.00 0.0094 0.000 46 52 0.14709 47 52 0.16775 51 52 0.21049 51 53 0.59920 51 55 0.13510 8 Singlet-A 8.4814 146.18 0.0233 0.000 45 52 0.63889 45 53 -0.13087 46 52 0.12356 50 54 -0.15268 9 Singlet-A 8.5264 145.41 0.0019 0.000 45 52 0.18721 48 52 0.20316 48 54 0.10756 50 52 0.17477 50 53 0.31393 50 54 0.43934 50 55 -0.19289 51 54 -0.12619 10 Singlet-A 8.6146 143.92 0.0003 0.000 44 52 0.10976 50 53 0.10312 51 54 0.67101 11 Singlet-A 8.6567 143.22 0.0033 0.000 44 52 0.65443 49 53 0.10609 50 53 -0.16888 12 Singlet-A 8.6618 143.14 0.0120 0.000 44 52 -0.13065 47 52 0.12028 49 53 0.57385 49 54 -0.28391 49 55 -0.11877 51 54 0.12482 13 Singlet-A 8.6707 142.99 0.0024 0.000 44 52 0.15333 48 53 -0.10306 49 53 0.15124 50 52 -0.11693 50 53 0.56831 50 54 -0.27675 14 Singlet-A 8.7886 141.07 0.0169 0.000 47 52 -0.11871 47 54 0.13202 47 55 0.10191 49 52 -0.17940 49 53 0.31661 49 54 0.52911 49 55 0.10924 15 Singlet-A 8.8988 139.33 0.0005 0.000 47 52 0.11203 47 54 -0.13776 48 53 0.63387 49 54 0.10053 16 Singlet-A 8.9155 139.07 0.0165 0.000 47 52 -0.20849 47 53 -0.18003 47 54 0.25592 47 55 0.17976 48 53 0.12881 48 54 0.44538 49 54 -0.22396 50 54 -0.16136 17 Singlet-A 8.9917 137.89 0.0056 0.000 47 53 0.20562 47 54 -0.34637 47 55 -0.11836 48 53 -0.12512 48 54 0.38788 48 55 -0.11940 50 54 -0.17578 51 55 0.21979 18 Singlet-A 9.0034 137.71 0.0003 0.000 47 54 0.11917 48 54 -0.14080 51 53 -0.16030 51 55 0.63701 19 Singlet-A 9.0381 137.18 0.0015 0.000 42 52 -0.11357 43 52 0.24534 46 52 -0.20826 46 53 0.52992 46 55 -0.10143 47 53 -0.11509 48 53 -0.13638 20 Singlet-A 9.1507 135.49 0.0168 0.000 42 52 -0.16421 43 52 0.43994 45 53 0.43062 46 53 -0.13890 47 53 0.12135 PT3563.900S Tue Apr 25 01:49:14 2023 -24.65375 -24.64097 -24.62872 -19.18497 -19.16468 -19.15287 -19.14424 -19.14369 -19.14354 -19.13614 -6.85720 -1.19803 -1.15772 -1.14902 -1.09195 -1.05504 -1.04605 -1.03866 -1.02828 -1.02587 -1.01979 -0.59990 -0.59342 -0.58962 -0.57564 -0.56946 -0.56348 -0.55487 -0.54904 -0.52352 -0.50049 -0.49692 -0.46463 -0.45288 -0.43451 -0.42851 -0.41738 -0.41486 -0.41370 -0.40549 -0.39776 -0.38826 -0.38559 -0.36659 -0.36112 -0.35813 -0.35332 -0.34694 -0.33886 -0.33664 -0.33141 -0.02004 0.00441 0.01003 0.02653 0.04733 0.05827 0.07341 0.07611 0.08264 0.10611 0.10996 0.11223 0.12059 0.13082 0.13218 0.13580 0.14253 0.15537 0.15612 0.16148 0.16439 0.17692 0.18356 0.19286 0.19822 0.19996 0.21489 0.21843 0.22535 0.23208 0.23517 0.23717 0.24864 0.25218 0.25609 0.26321 0.27216 0.27538 0.28266 0.29095 0.29592 0.29786 0.30955 0.31299 0.31822 0.32451 0.32948 0.33492 0.33838 0.34402 0.36842 0.38333 0.39275 0.39797 0.41877 0.43422 0.43619 0.44760 0.47021 0.48108 0.49893 0.49990 0.50042 0.51594 0.52746 0.53336 0.53565 0.54035 0.55176 0.56466 0.57652 0.58966 0.59912 0.60549 0.62257 0.62896 0.63838 0.66260 0.66616 0.78971 0.91300 0.94017 0.95160 0.95649 0.96669 0.97313 0.97975 0.98716 0.99461 1.00862 1.01460 1.02362 1.02839 1.03920 1.05233 1.05495 1.07494 1.08230 1.08934 1.09519 1.10397 1.10924 1.18664 1.21866 1.23457 1.25967 1.26572 1.28556 1.29014 1.30390 1.30949 1.31864 1.33075 1.33284 1.35000 1.35353 1.37033 1.38850 1.39236 1.39487 1.40338 1.40935 1.42962 1.43150 1.44339 1.45036 1.45846 1.46960 1.48552 1.49424 1.50004 1.52173 1.53881 1.55618 1.57171 1.60741 1.62632 1.63561 1.65035 1.66134 1.67424 1.71399 1.74355 1.75488 1.76721 1.79301 1.80096 1.86851 1.87928 1.97936 1.99622 2.00688 2.02266 2.03788 2.06605 2.09869 2.10558 2.14323 2.15597 2.20826 2.22664 2.23326 2.26579 2.28029 2.30472 2.33457 2.34848 2.37124 2.40170 2.44102 2.46789 2.48474 2.50111 2.57829 2.59890 2.63625 2.67272 2.68709 2.70236 2.73528 2.74795 2.78970 2.82085 2.84129 3.02910 3.05782 3.08367 3.09396 3.11214 3.11537 3.12621 3.14152 3.15084 3.15902 3.18425 3.21900 3.24896 3.26408 3.27875 3.28739 3.29378 3.31154 3.32484 3.35259 3.49362 3.58966 3.64574 3.68787 3.70359 3.72318 3.73734 3.79186 3.80518 3.81035 3.81477 3.82494 3.83528 3.84651 3.87213 3.87677 3.87943 3.89488 3.90602 3.91694 3.92202 3.92612 3.95953 3.98693 4.09410 4.22706 4.24965 4.37872 4.66354 4.67750 4.93617 4.95305 4.97008 4.99438 5.00938 5.01734 5.08416 5.25749 5.32339 5.36917 5.38882 5.39495 5.42741 5.55014 5.59117 5.62685 5.64656 5.64983 5.67090 5.77237 5.81123 6.33603 6.34418 6.35916 6.40604 6.42909 6.46625 6.51095 6.66684 6.68604 14.56664 49.83836 49.86132 49.88543 49.89583 49.90605 49.92836 49.94528 66.83699 66.84824 66.85770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.644646 0.454713 0.467973 0.295014 -0.645030 0.293790 -0.871574 0.500891 0.315406 0.310688 -0.694670 0.401571 -0.619627 0.296552 0.282390 -0.700813 0.370403 0.402220 -0.525483 0.275712 0.288439 1.038407 -0.437291 -0.497564 -0.357470 -0.00000 -1.4134 1.8337 -1.1689 2.5936 -66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924 -1.0438 -9.4950 10.5388 13.1088 -0.6376 7.4924 -10.4760 7.1568 23.8991 7.2195 11.3072 -37.6563 6.2454 1.9895 -11.3952 -19.0764 -1263.6998 -1066.9047 -494.8969 145.9390 61.0647 91.3168 -6.5436 1.8828 81.1254 -382.8386 -299.7044 -240.1371 25.0004 -24.8721 -5.2543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0301204 RMSD=1.304e-09 PG=C01 [X(B1F3H14O7)] 0 0.6514826292 1.5435829962 1.3834827995 0 0.9658534158 0.9391864624 2.1314167768 0 1.3057236187 1.446426933 0.5626132427 0 1.3085125219 -0.2409471428 4.0423740086 0 0.5030247502 1.9302108227 -2.6515920665 0 0.2238580352 2.7556345036 -3.0563527993 0 -1.5909384968 0.7450481747 0.5548487797 0 -0.284225375 1.2438413743 1.0751091289 0 -0.3045473728 1.42887154 -2.4330124896 0 -2.4160922274 1.1765239123 0.7907996984 0 1.5057593109 -0.1615732489 3.105314024 0 1.3475339943 -1.0414747879 2.6756248529 0 1.7653390944 -1.489004583 -1.0822056789 0 2.0489842316 -1.9273599034 -1.8907634733 0 0.7903623393 -1.4502550859 -1.1085375622 0 2.1237787575 1.2483379425 -0.6080932531 0 2.1994150744 0.2927302212 -0.8001223908 0 1.6585271098 1.627081567 -1.3890230068 0 0.9975295713 -2.3035878088 1.6127107642 0 0.1265493699 -2.1449299744 1.2170136056 0 1.5919599125 -2.2803896271 0.8466259836 0 -1.7842686059 -0.244134646 -0.508299109 0 -1.5001386649 0.3220952532 -1.7865806989 0 -0.7950536203 -1.27811525 -0.3009355525 0 -3.0580398636 -0.7688601779 -0.4844544231 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6515,1.5436,1.3835;.9659,.9392,2.1314;1.3057,1.4464,.5626;1.3085,-.2409,4.0424;.503,1.9302,-2.6516;.2239,2.7556,-3.0564;-1.5909,.745,.5548;-.2842,1.2438,1.0751;-.3045,1.4289,-2.433;-2.4161,1.1765,.7908;1.5058,-.1616,3.1053;1.3475,-1.0415,2.6756;1.7653,-1.489,-1.0822;2.049,-1.9274,-1.8908;.7904,-1.4503,-1.1085;2.1238,1.2483,-.6081;2.1994,.2927,-.8001;1.6585,1.6271,-1.389;.9975,-2.3036,1.6127;.1265,-2.1449,1.217;1.592,-2.2804,.8466;-1.7843,-.2441,-.5083;-1.5001,.3221,-1.7866;-.7951,-1.2781,-.3009;-3.058,-.7689,-.4845; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF115 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 810.1576787385 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0253496254 0.000000 1.011696 0.000000 1.054181 1.683434 0.000000 3.268935 2.271979 3.867295 0.000000 4.056273 4.906477 3.348057 7.083214 0.000000 4.622128 5.546440 3.997671 7.781253 0.960775 0.000000 2.520465 3.010057 2.980376 4.641318 4.008810 4.514058 0.000000 1.029800 1.664721 1.682745 3.680499 3.870293 4.428617 1.492302 0.000000 3.936088 4.763163 3.401037 6.879018 0.975341 1.558225 3.324114 3.513057 0.000000 3.145794 3.645702 3.738560 5.143407 4.575953 4.925800 0.960585 2.151795 3.862029 0.000000 2.569445 1.565773 3.015130 0.960879 6.206690 6.936823 4.112952 3.049749 6.039850 4.746409 0.000000 2.972649 2.089225 3.264387 1.584415 6.158194 6.966797 4.040294 3.232176 5.910174 4.757832 0.991915 0.000000 4.064097 4.106417 3.396091 5.294115 3.968305 4.928527 4.351498 4.040194 3.824018 5.300713 4.400543 3.807379 0.000000 4.972036 5.056500 4.237208 6.212440 4.224891 5.159469 5.135350 4.929177 4.134904 6.063150 5.326714 4.704118 0.962484 0.000000 3.897758 4.029582 3.383653 5.316276 3.727081 4.669520 3.640989 3.630593 3.352973 4.559474 4.464195 3.846742 0.976102 1.556803 0.000000 2.494233 2.990197 1.441876 4.950704 2.695864 3.446102 3.924902 2.937971 3.042974 4.751051 4.019850 4.077818 2.801126 3.425769 3.051368 0.000000 2.954464 3.245536 1.996684 4.952604 2.997836 3.880631 4.050595 3.254163 3.197964 4.961354 3.992491 3.819244 1.855417 2.478090 2.262421 0.977641 0.000000 2.950915 3.653285 1.991479 5.754313 1.738147 2.472225 3.887885 3.161188 2.232233 4.642968 4.839596 4.872296 3.132976 3.610852 3.209733 0.984762 1.555589 0.000000 3.869498 3.284150 3.906443 3.202259 6.029417 6.927803 4.136837 3.810009 5.656371 4.943635 2.659772 1.686778 2.918159 3.677151 2.859421 4.337809 3.742614 4.989738 0.000000 3.729396 3.324506 3.836214 3.606224 5.631573 6.502820 3.426398 3.416525 5.126460 4.204609 3.066203 2.199082 2.898669 3.660788 2.516229 4.339840 3.782565 4.833886 0.969719 0.000000 3.974353 3.522551 3.748567 3.801641 5.581439 6.516631 4.401051 3.999060 5.302017 5.293189 3.098142 2.222587 2.092066 2.797642 2.270319 3.853694 3.114760 4.502320 0.969934 1.517552 0.000000 3.564780 3.991431 3.681427 5.502175 3.814865 4.418570 1.464972 2.640338 2.948397 2.026112 4.887668 4.536663 3.805100 4.408887 2.905811 4.184527 4.030275 4.016213 4.059363 3.200149 4.169062 0.000000 4.021294 4.670399 3.828276 6.494786 2.710525 3.241388 2.381056 3.243043 1.752788 2.865643 5.761943 5.466246 3.799944 4.203234 2.974452 3.921675 3.828924 3.440670 4.968676 4.213538 4.823669 1.426657 0.000000 3.590503 3.732768 3.547127 4.936096 4.183772 4.990155 2.336448 2.917998 3.480535 3.137659 4.259453 3.675132 2.685231 3.322292 1.787567 3.872582 3.418126 3.955270 2.815491 1.976079 2.831834 1.445912 2.294550 0.000000 4.753645 5.094303 5.004626 6.311707 4.966151 5.459632 2.350416 3.765269 4.025994 2.413066 5.838107 5.428582 4.913339 5.422317 3.957774 5.561980 5.372844 5.367009 4.816756 3.863958 5.067445 1.377824 2.304945 2.326828 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0704,.7146,-1.8058;-1.9789,.3195,-1.6006;-.8668,1.488,-1.119;-3.9309,-.8393,-1.5078;2.1736,2.4766,-.1249;2.8567,2.8727,-.6722;.7054,-1.028,-1.4026;-.3492,-.0104,-1.6836;2.3674,1.5225,-.0675;1.1323,-1.5099,-2.1155;-3.3196,-.2637,-1.0405;-3.1211,-.668,-.1567;-.6387,.9591,2.2279;-.3076,1.2723,3.0756;-.0221,.2671,1.9216;-.5223,2.4742,-.1252;-.6637,2.1052,.769;.445,2.6519,-.1753;-2.4239,-1.1547,1.3001;-1.5599,-1.5535,1.1139;-2.1955,-.3847,1.844;1.3774,-1.2542,-.1206;2.3178,-.2161,.15;.3638,-1.152,.9054;1.9935,-2.4861,-.0837; 0.7173703 0.5642219 0.4649421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.67D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035837120985 -860.073698790474 -0.037861669488 -860.073889942082 -0.000191151609 -860.074133568590 -0.000243626508 -860.074148366154 -0.000014797564 -860.074149499498 -0.000001133344 -860.074149564307 -0.000000064809 -860.074149576180 -0.000000011873 -860.074149576273 -0.000000000093 -860.074149576248 0.000000000025 -860.074149576 10 8.572801106274e+02 -3.660925554451e+03 1.133438965134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1563.400S Tue Apr 25 01:52:54 2023 -24.65056 -24.63795 -24.62613 -19.18338 -19.16253 -19.15218 -19.14316 -19.14300 -19.14248 -19.13263 -6.84549 -1.19322 -1.15361 -1.14478 -1.08951 -1.05198 -1.04419 -1.03609 -1.02634 -1.02326 -1.01558 -0.59728 -0.58923 -0.58691 -0.57202 -0.56741 -0.56004 -0.55280 -0.54687 -0.51948 -0.49627 -0.49294 -0.46311 -0.45176 -0.43282 -0.42711 -0.41593 -0.41329 -0.41160 -0.40443 -0.39686 -0.38651 -0.38372 -0.36485 -0.35906 -0.35667 -0.35316 -0.34651 -0.33892 -0.33601 -0.32943 -0.01949 0.00463 0.00974 0.02597 0.04640 0.05750 0.07195 0.07530 0.08171 0.10462 0.10917 0.11165 0.11976 0.12899 0.13119 0.13430 0.14123 0.15232 0.15444 0.15718 0.16171 0.17420 0.18113 0.18782 0.19351 0.19722 0.20825 0.21092 0.22102 0.22661 0.23082 0.23365 0.23713 0.24714 0.25242 0.25967 0.26464 0.26895 0.27106 0.27744 0.28301 0.29319 0.29830 0.30701 0.31181 0.31649 0.32006 0.32686 0.32799 0.33001 0.35671 0.37402 0.37937 0.38945 0.39535 0.40370 0.41828 0.42390 0.44006 0.45317 0.46108 0.46520 0.47243 0.47944 0.48586 0.49136 0.50147 0.50560 0.51296 0.51874 0.52597 0.53452 0.54234 0.55270 0.56319 0.57933 0.58703 0.59583 0.60232 0.61627 0.61742 0.62396 0.63204 0.64809 0.65229 0.67113 0.68591 0.69152 0.69445 0.71770 0.72936 0.75141 0.75682 0.76403 0.78827 0.79029 0.80205 0.82665 0.83422 0.84025 0.85098 0.86100 0.87087 0.87398 0.88590 0.89405 0.90666 0.91225 0.92102 0.92226 0.93428 0.93831 0.94796 0.95611 0.97017 0.97225 0.97451 0.98231 1.00280 1.00798 1.01908 1.02194 1.03192 1.04437 1.04719 1.05769 1.06132 1.07816 1.08116 1.08811 1.09416 1.10286 1.12207 1.13874 1.14719 1.15053 1.15182 1.16228 1.17562 1.18127 1.19303 1.20071 1.21741 1.22012 1.23252 1.24085 1.24444 1.24980 1.26614 1.27392 1.29193 1.30494 1.30559 1.31226 1.32600 1.34414 1.34819 1.35189 1.35555 1.36568 1.37043 1.37950 1.38614 1.39955 1.41276 1.42553 1.43055 1.44454 1.44618 1.46748 1.47075 1.48852 1.49912 1.51357 1.52685 1.53568 1.54433 1.55229 1.57252 1.58113 1.59540 1.59799 1.60264 1.61187 1.64248 1.64892 1.66183 1.67944 1.68500 1.69050 1.71058 1.72291 1.74385 1.75918 1.76307 1.78026 1.80092 1.82532 1.83472 1.85686 1.86711 1.86886 1.89333 1.92289 1.94010 1.98040 1.99780 2.02548 2.04406 2.06039 2.13402 2.14865 2.16802 2.19849 2.20810 2.23777 2.27204 2.28411 2.32149 2.34452 2.40249 2.42671 2.55700 2.59157 2.62327 2.65162 2.66461 2.68088 2.71000 2.72820 2.74605 2.76458 2.77575 2.79246 2.80892 2.82333 2.84265 2.85876 2.92348 2.95183 2.96415 2.99178 3.00511 3.05153 3.11410 3.14723 3.16661 3.17507 3.18656 3.19582 3.22454 3.23995 3.26362 3.27488 3.28444 3.31495 3.32916 3.33900 3.35045 3.36329 3.37046 3.38151 3.39803 3.40809 3.41822 3.43636 3.45075 3.45221 3.46083 3.46408 3.47828 3.48598 3.50517 3.52427 3.53475 3.55815 3.58127 3.60819 3.64639 3.71937 3.74100 3.76507 3.78897 3.89291 3.90989 3.91426 3.93763 3.97502 3.98443 4.03143 4.03440 4.06065 4.08169 4.10336 4.12038 4.12179 4.14237 4.15219 4.17465 4.20933 4.22736 4.27080 4.30710 4.31712 4.32684 4.33281 4.34003 4.37117 4.39433 4.60260 4.60745 4.62182 4.63162 4.63866 4.67143 4.68826 4.69175 4.70566 4.71663 4.71820 4.73242 4.73827 4.77203 4.77847 4.79163 4.80330 4.82469 4.83856 4.85999 4.87975 4.89536 4.90023 4.92890 4.95364 4.98514 4.99957 5.01710 5.03600 5.04909 5.05990 5.07770 5.09500 5.10556 5.11822 5.13081 5.13257 5.15197 5.16127 5.17119 5.18463 5.19007 5.19798 5.21891 5.23776 5.24247 5.25140 5.25811 5.27594 5.28694 5.30347 5.31962 5.32721 5.33237 5.37038 5.38081 5.39223 5.41545 5.41810 5.43661 5.45016 5.46128 5.46291 5.47390 5.48440 5.49312 5.52457 5.53818 5.54361 5.56227 5.57393 5.58241 5.58644 5.60346 5.61851 5.64380 5.64590 5.70367 5.74047 5.74258 5.74922 5.77199 5.78174 5.78895 5.81265 5.84061 5.88054 5.89861 5.92988 6.08467 6.43301 6.46567 6.50226 6.54312 6.56472 6.58300 6.65641 6.66411 6.66621 6.67970 6.68542 6.69347 6.71662 6.73962 6.74667 6.76116 6.81574 6.86829 6.87755 6.92263 6.93185 6.95817 6.96707 6.97417 6.99471 6.99946 7.01584 7.02207 7.02861 7.03658 7.06378 7.09254 7.12925 7.15124 7.18941 7.23563 7.35011 7.39245 7.41216 7.44836 7.46699 7.68855 8.03070 8.08280 14.33430 14.34114 14.34319 14.37206 14.38173 14.39270 14.39520 14.40378 14.41491 14.41636 14.42199 14.42429 14.42956 14.43550 14.44215 14.44860 14.45808 14.46743 14.48444 14.50501 14.57570 14.64848 14.65500 14.66249 14.66497 14.67189 14.68186 14.81470 14.86038 14.99154 15.02367 15.03758 15.04213 15.06842 15.08406 16.00992 19.35366 19.36335 19.37309 19.37618 19.39296 19.39692 19.42332 19.44932 19.47117 19.48015 19.53771 19.58795 19.61656 19.65185 19.68577 49.97745 49.98177 50.01074 50.02073 50.03003 50.06368 50.16850 66.99000 67.06799 67.09689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.817822 0.502551 0.582949 0.239073 -0.657643 0.242353 -0.942474 0.632196 0.396811 0.230738 -0.700960 0.456324 -0.596527 0.256391 0.311679 -0.708661 0.347695 0.394499 -0.572183 0.294652 0.279484 1.248175 -0.546902 -0.436824 -0.435574 -0.00000 -1.6393 1.9615 -1.1121 2.7878 -65.7160 -73.8215 -54.6567 12.5965 -0.5065 7.1297 -0.9846 -9.0901 10.0747 12.5965 -0.5065 7.1297 -12.3724 8.8281 22.9141 6.4327 11.2638 -36.1723 5.1915 2.3957 -10.7577 -18.1413 -1257.7843 -1055.9405 -495.2877 140.7517 60.6504 90.0598 -7.4885 2.0577 79.2062 -379.9555 -297.3965 -238.9972 23.0741 -23.9965 -5.6889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741496 RMSD=2.252e-09 Dipole=0.8313688,0.5993182,0.3906187 Quadrupole=-9.2350386,1.1072735,8.1277651,-8.1256141,-4.9771109,0.1391419 PG=C01 [X(B1F3H14O7)] 0 0.6514826292 1.5435829962 1.3834827995 0 0.9658534158 0.9391864624 2.1314167768 0 1.3057236187 1.446426933 0.5626132427 0 1.3085125219 -0.2409471428 4.0423740086 0 0.5030247502 1.9302108227 -2.6515920665 0 0.2238580352 2.7556345036 -3.0563527993 0 -1.5909384968 0.7450481747 0.5548487797 0 -0.284225375 1.2438413743 1.0751091289 0 -0.3045473728 1.42887154 -2.4330124896 0 -2.4160922274 1.1765239123 0.7907996984 0 1.5057593109 -0.1615732489 3.105314024 0 1.3475339943 -1.0414747879 2.6756248529 0 1.7653390944 -1.489004583 -1.0822056789 0 2.0489842316 -1.9273599034 -1.8907634733 0 0.7903623393 -1.4502550859 -1.1085375622 0 2.1237787575 1.2483379425 -0.6080932531 0 2.1994150744 0.2927302212 -0.8001223908 0 1.6585271098 1.627081567 -1.3890230068 0 0.9975295713 -2.3035878088 1.6127107642 0 0.1265493699 -2.1449299744 1.2170136056 0 1.5919599125 -2.2803896271 0.8466259836 0 -1.7842686059 -0.244134646 -0.508299109 0 -1.5001386649 0.3220952532 -1.7865806989 0 -0.7950536203 -1.27811525 -0.3009355525 0 -3.0580398636 -0.7688601779 -0.4844544231