Gaussian 16 GINC-CIBELES2-067 LAMSABHI Optimization 9-agua-BF3/ CONF223 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0597,-1.3639,-.2048;.7587,-2.4897,.5618;-.1388,-.6353,-.4447;1.9228,-.5264,.5526;2.4421,-2.1262,-1.4688;1.8944,1.4474,-.0518;.9911,.0009,2.5415;.5789,2.1226,-1.4143;-3.1958,-1.5844,-.3072;.8622,2.4543,.4911;-1.7665,-1.0177,-.109;-.4224,-.4299,2.977;-.0275,-.6179,-3.8473;1.0795,-.7007,-2.7575;-2.0459,-1.5514,2.0043;-.791,-2.3936,2.2101;-1.7413,2.0836,.2658;-2.5673,.9585,-.3917;.0961,1.109,-2.6504;-1.0296,1.8261,-1.5782;-.6593,3.0994,2.2026;-.3063,1.564,2.1545;1.5986,-1.6724,-1.5019;1.4869,2.3008,-.251;-2.6894,-.9394,.1899;.2035,.3306,2.9859;.6354,-.0901,-3.3979;-1.4095,-1.825,2.6802;-2.1722,1.8256,-.5744;-.1618,1.9496,-2.1201;-.5297,2.3699,1.5929; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124578/Gau-24085.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124578/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF22 #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 9-agua-BF3/ CONF223 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 29 27 30 29 30 31 26 31 1.3948 1.423 1.4213 1.4382 1.7054 0.9583 0.9664 0.9626 1.4864 1.0377 0.959 0.982 1.7772 0.9732 0.985 1.7345 0.9592 1.6704 0.9901 0.9679 0.9628 0.9788 1.8196 0.9703 1.5124 1.0268 1.5209 1.0305 0.9596 1.5723 1.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 24 3 29 1 1 5 6 6 8 9 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 10 11 17 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 25 31 5 14 14 8 10 10 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.917 108.2884 113.7939 107.4303 105.865 112.3024 130.9868 163.5766 161.3489 163.8626 113.5871 115.8963 125.1004 108.2399 104.51 102.8037 106.7053 104.5514 106.8561 113.2612 105.8795 114.9255 109.2218 105.4413 101.1295 104.3779 104.6686 103.6319 115.4968 107.964 105.2744 112.6475 94.4056 117.6224 102.1227 119.5408 115.3675 106.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 24 26 23 27 29 26 24 26 23 27 29 26 8 12 14 19 20 22 8 12 14 19 20 22 30 28 27 30 30 31 30 28 27 30 30 31 1 1 6 1 1 1 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8176 175.879 178.4718 180.0973 177.5127 171.931 180.8551 189.5815 173.5625 191.7121 186.0304 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 23 2 2 3 3 4 4 1 1 1 5 5 6 6 10 10 31 31 24 24 24 3 7 7 22 22 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 10 10 10 10 10 11 26 26 26 26 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 23 23 23 23 23 23 11 27 27 27 27 30 30 30 30 24 24 31 31 31 25 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 11 11 11 5 14 5 14 5 14 25 13 19 13 19 19 20 19 20 6 8 17 21 22 9 15 16 15 16 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -7.6549 -124.7377 115.081 -63.6099 140.9616 176.8091 21.3807 59.8627 -95.5658 133.646 -101.849 19.4213 105.5913 -133.1384 -23.3109 95.3015 -132.0418 -13.4294 -73.0579 39.9196 -36.7581 -163.5158 80.3739 156.3056 -106.562 0.6084 5.9194 113.0898 96.6648 -24.7576 26.2341 151.5553 -79.4084 -7.0533 92.4959 -129.613 -121.3091 -21.7599 116.1312 156.5053 41.1912 36.8427 -78.4714 6.7072 122.8974 -105.7537 10.4366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1116.4504790984 31 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00160 0.00248 0.00393 0.00544 0.00595 0.00715 0.00831 0.00918 0.01095 0.01438 0.01570 0.02129 0.02327 0.02522 0.02844 0.03070 0.03118 0.03286 0.03290 0.03599 0.03919 0.04620 0.04998 0.05236 0.05516 0.05547 0.06228 0.06340 0.06757 0.06945 0.07135 0.07279 0.07898 0.08034 0.08169 0.08367 0.09182 0.09415 0.09810 0.10739 0.10780 0.10981 0.11198 0.11732 0.12098 0.12216 0.13202 0.14043 0.14418 0.15185 0.16124 0.16370 0.16420 0.17206 0.18038 0.19105 0.19776 0.24874 0.29273 0.36583 0.37453 0.40051 0.41226 0.42378 0.43164 0.44886 0.46874 0.47783 0.49537 0.50446 0.51221 0.51633 0.53326 0.53548 0.54233 0.54683 0.55078 0.55188 0.55619 0.55833 0.55912 0.58023 1.18688 1.96914 3.44867 12.50033 -1.89751242e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65621 2.70634 2.73114 2.70805 3.25965 1.81468 1.83963 1.83019 2.81902 1.96419 1.81846 1.85270 3.46424 1.84493 1.86055 3.36084 1.81569 3.21026 1.87029 1.83335 1.83120 1.85201 3.46175 1.84223 2.96299 1.91693 2.89881 1.94637 1.81854 3.04882 1.90052 1.90124 1.87888 1.99968 1.86686 1.85938 1.95301 2.32307 2.78674 2.68722 2.86509 1.97950 1.97739 2.22650 1.88807 1.82863 1.82234 1.87408 1.81300 1.88015 1.98781 1.87831 2.16362 1.94504 1.89672 1.74253 1.82396 1.84373 1.84279 2.01510 1.87513 1.82380 1.96636 1.63607 2.13416 1.71232 2.13222 1.93455 1.86766 3.07621 2.88864 2.97850 3.09159 3.15680 3.00467 3.00031 3.15184 3.23295 2.95460 3.36927 3.23369 -0.14246 -2.16862 2.02326 -1.10256 2.46677 3.07706 0.36320 1.04246 -1.67140 2.06477 -2.09491 0.30143 1.59563 -2.29121 -0.53291 1.52749 -2.44599 -0.38559 -1.15649 0.82680 -0.66075 -2.96891 1.28846 2.87285 -1.79540 0.07355 0.16047 2.02943 1.79663 -0.34633 0.31282 2.62232 -1.43504 -0.17262 1.48449 -2.37637 -2.14647 -0.48936 1.93297 3.07431 1.09690 0.74278 -1.23462 0.18821 2.19754 -1.81668 0.19265 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00010 0.00002 -0.00007 -0.00013 0.00070 -0.00000 -0.00000 -0.00002 -0.00022 0.00009 -0.00000 -0.00004 0.00029 -0.00003 -0.00004 0.00017 -0.00000 -0.00006 -0.00000 -0.00004 -0.00002 -0.00000 0.00002 0.00003 -0.00031 0.00007 -0.00061 0.00014 -0.00002 0.00056 -0.00014 -0.00014 -0.00001 0.00004 0.00007 0.00004 -0.00001 -0.00003 0.00022 -0.00142 0.00016 -0.00001 -0.00002 -0.00010 -0.00051 0.00002 0.00033 0.00002 -0.00001 0.00028 -0.00058 -0.00004 -0.00056 -0.00019 0.00024 0.00013 0.00004 -0.00019 0.00021 0.00015 0.00017 -0.00022 -0.00003 -0.00028 0.00045 -0.00055 -0.00003 0.00027 0.00005 0.00002 -0.00008 -0.00000 0.00012 0.00018 -0.00026 -0.00014 -0.00004 -0.00021 0.00034 -0.00017 -0.00011 -0.00071 -0.00067 -0.00072 -0.00021 0.00009 -0.00008 0.00021 -0.00019 0.00010 0.00057 0.00110 0.00012 0.00144 0.00047 0.00027 0.00017 0.00029 0.00020 -0.00080 -0.00123 0.00149 0.00148 0.00164 -0.00039 0.00005 0.00018 0.00018 0.00031 0.00193 0.00174 -0.00192 -0.00158 -0.00125 -0.00034 -0.00086 -0.00061 -0.00016 -0.00069 -0.00043 -0.00107 -0.00096 0.00000 0.00011 -0.00021 -0.00008 -0.00026 -0.00013 -0.00002 -0.00006 -0.00002 0.00012 -0.00015 0.00001 -0.00001 -0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00031 0.00001 0.00001 -0.00017 -0.00000 -0.00011 -0.00000 0.00001 0.00000 0.00004 -0.00021 -0.00000 -0.00002 0.00000 0.00010 0.00001 0.00000 -0.00038 0.00006 0.00009 0.00003 -0.00001 0.00003 -0.00008 -0.00006 -0.00012 0.00005 0.00005 0.00001 -0.00002 0.00009 -0.00000 0.00014 -0.00003 -0.00005 -0.00001 0.00003 0.00011 0.00019 0.00014 -0.00017 0.00006 -0.00000 -0.00008 -0.00003 0.00001 0.00019 -0.00009 -0.00011 -0.00005 0.00004 -0.00001 -0.00017 0.00014 -0.00004 0.00007 0.00005 0.00004 -0.00006 -0.00008 0.00014 -0.00027 -0.00003 0.00029 0.00018 0.00008 0.00013 0.00031 -0.00004 0.00003 -0.00006 0.00003 0.00007 -0.00006 0.00002 -0.00011 0.00006 -0.00007 0.00022 0.00015 0.00005 0.00002 -0.00008 0.00017 0.00019 0.00014 0.00016 -0.00020 -0.00007 -0.00004 0.00014 0.00004 -0.00013 -0.00010 -0.00017 0.00008 -0.00000 -0.00006 -0.00006 0.00008 -0.00019 -0.00007 0.00009 0.00013 0.00018 -0.00010 -0.00006 -0.00001 -0.00005 -0.00000 -0.00016 -0.00011 -0.00011 -0.00040 -0.00012 -0.00041 0.00008 -0.00004 -0.00009 -0.00001 0.00056 0.00001 -0.00001 -0.00003 -0.00016 0.00005 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 -0.00000 -0.00017 -0.00001 -0.00002 -0.00001 0.00004 -0.00020 0.00003 -0.00033 0.00007 -0.00051 0.00015 -0.00001 0.00018 -0.00008 -0.00005 0.00002 0.00003 0.00010 -0.00003 -0.00006 -0.00015 0.00027 -0.00138 0.00017 -0.00004 0.00007 -0.00011 -0.00037 -0.00002 0.00028 0.00002 0.00002 0.00039 -0.00040 0.00011 -0.00073 -0.00013 0.00024 0.00004 0.00001 -0.00018 0.00041 0.00007 0.00006 -0.00027 0.00001 -0.00029 0.00028 -0.00042 -0.00007 0.00033 0.00011 0.00005 -0.00014 -0.00008 0.00025 -0.00009 -0.00029 0.00016 0.00014 -0.00013 0.00046 0.00015 -0.00015 -0.00068 -0.00073 -0.00069 -0.00014 0.00003 -0.00006 0.00010 -0.00013 0.00003 0.00078 0.00125 0.00018 0.00146 0.00039 0.00043 0.00037 0.00043 0.00036 -0.00100 -0.00130 0.00145 0.00162 0.00168 -0.00053 -0.00005 0.00001 0.00026 0.00031 0.00187 0.00167 -0.00184 -0.00177 -0.00132 -0.00025 -0.00074 -0.00043 -0.00026 -0.00074 -0.00044 -0.00112 -0.00096 -0.00016 -0.00000 -0.00031 -0.00048 -0.00038 -0.00054 2.65629 2.70630 2.73106 2.70804 3.26021 1.81468 1.83962 1.83017 2.81886 1.96424 1.81846 1.85266 3.46421 1.84491 1.86052 3.36083 1.81568 3.21009 1.87028 1.83333 1.83118 1.85205 3.46155 1.84226 2.96267 1.91699 2.89830 1.94652 1.81852 3.04900 1.90044 1.90119 1.87890 1.99972 1.86696 1.85935 1.95295 2.32293 2.78701 2.68584 2.86527 1.97947 1.97747 2.22639 1.88770 1.82862 1.82262 1.87409 1.81302 1.88054 1.98741 1.87841 2.16289 1.94491 1.89696 1.74257 1.82397 1.84355 1.84319 2.01516 1.87520 1.82354 1.96638 1.63578 2.13444 1.71190 2.13215 1.93488 1.86776 3.07626 2.88850 2.97842 3.09184 3.15671 3.00439 3.00047 3.15198 3.23283 2.95507 3.36941 3.23354 -0.14313 -2.16935 2.02257 -1.10270 2.46680 3.07700 0.36331 1.04232 -1.67136 2.06556 -2.09366 0.30161 1.59709 -2.29082 -0.53248 1.52786 -2.44556 -0.38522 -1.15749 0.82550 -0.65931 -2.96729 1.29014 2.87232 -1.79545 0.07356 0.16073 2.02974 1.79850 -0.34465 0.31098 2.62055 -1.43635 -0.17287 1.48375 -2.37680 -2.14673 -0.49010 1.93253 3.07319 1.09594 0.74262 -1.23462 0.18789 2.19706 -1.81706 0.19211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.001754 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.485248e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 29 27 30 29 30 31 26 31 1.4056 1.4321 1.4453 1.433 1.7249 0.9603 0.9735 0.9685 1.4918 1.0394 0.9623 0.9804 1.8332 0.9763 0.9846 1.7785 0.9608 1.6988 0.9897 0.9702 0.969 0.98 1.8319 0.9749 1.5679 1.0144 1.534 1.03 0.9623 1.6134 1.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 24 3 29 1 1 5 6 6 8 9 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 10 11 17 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 25 31 5 14 14 8 10 10 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.9331 107.6518 114.5735 106.9633 106.5348 111.8995 133.1022 159.6683 153.9661 164.1577 113.4172 113.2962 127.5689 108.1783 104.7729 104.4123 107.3767 103.8773 107.7247 113.893 107.6191 123.9664 111.4426 108.6743 99.8394 104.505 105.6379 105.584 115.4565 107.4373 104.4963 112.6644 93.7399 122.2782 98.1086 122.1674 110.8413 107.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 24 26 23 27 29 26 24 26 23 27 29 8 12 14 19 20 22 8 12 14 19 20 30 28 27 30 30 31 30 28 27 30 30 1 1 6 1 1 1 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.507 170.6555 177.1349 180.8714 172.155 171.9052 180.5869 185.2347 169.2863 193.0448 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 4 23 2 2 3 3 4 4 1 1 1 5 5 6 6 10 10 31 31 24 24 24 3 7 7 22 22 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 10 10 10 10 10 11 26 26 26 26 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 3 3 3 23 23 23 23 23 23 11 27 27 27 27 30 30 30 30 24 24 31 31 31 25 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 11 11 11 5 14 5 14 5 14 25 13 19 13 19 19 20 19 20 6 8 17 21 22 9 15 16 15 16 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 -8.1622 -124.2527 115.9243 -63.1721 141.3356 176.3025 20.8101 59.7284 -95.7639 118.3028 -120.0296 17.2708 91.423 -131.2766 -30.5337 87.5188 -140.1449 -22.0924 -66.2619 47.3721 -37.8584 -170.1062 73.8235 164.6021 -102.869 4.2143 9.1942 116.2775 102.9394 -19.8432 17.923 150.2476 -82.2215 -9.8905 85.0548 -136.1559 -122.9835 -28.0383 110.7511 176.1448 62.848 42.5581 -70.7387 10.7834 125.9096 -104.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0345764361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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2.119516 3.705941 5.138734 2.211825 4.052293 2.204328 6.730955 5.713650 3.722359 4.058273 2.382892 3.442746 4.881269 3.807935 1.582324 0.000000 1.433036 2.388438 2.296248 2.384812 0.960286 3.387917 4.210698 3.933073 5.132548 4.702308 3.754776 4.973142 3.173189 1.698795 4.974995 4.227160 5.403838 5.096981 3.429830 4.406168 6.619806 5.362587 0.000000 3.623025 4.828271 3.386571 2.801361 4.596843 0.973490 3.408582 1.491761 6.110181 0.980405 4.702618 4.470885 4.932257 3.935263 5.580534 5.517776 3.274553 4.239193 3.011035 2.878061 3.463186 3.048902 4.119743 0.000000 3.810992 3.845104 2.637216 4.617701 5.584812 5.084665 4.465508 4.702319 0.962287 5.024130 0.976297 3.710512 5.187662 4.794926 2.012639 3.105263 3.197175 1.892957 4.400848 3.582671 5.142227 4.178024 4.729104 5.285015 0.000000 3.619553 3.652791 3.610954 2.899286 5.385776 3.387966 0.968496 4.611828 5.226624 3.257568 4.076701 0.984562 7.043944 5.810697 3.172323 2.994164 3.670627 4.269809 5.564938 4.819132 3.093751 1.613367 4.994622 3.824696 4.309361 0.000000 3.434137 4.649088 3.052967 4.114565 3.378539 3.860429 5.726196 2.961250 5.257521 4.694599 4.157555 6.381156 0.960820 0.989714 6.116682 5.991998 4.989147 4.637272 1.567949 3.182324 6.730970 5.962455 2.677773 3.999823 4.982492 6.303956 0.000000 3.645079 2.901401 3.446906 3.974296 5.477346 5.112418 2.996032 5.828165 3.530008 5.264600 2.923623 1.778481 6.918329 5.909487 0.970168 0.969029 4.478925 4.074087 6.071981 5.411983 5.102406 3.693942 4.980219 5.646709 2.923467 2.742770 6.483372 0.000000 4.495262 5.265776 3.171751 4.680830 6.153835 4.020649 4.579168 2.881927 3.499548 3.295959 2.897017 4.389316 4.982632 4.733586 4.088116 5.005000 0.980040 0.974868 3.169586 1.533984 3.452269 3.271014 5.265206 3.678067 2.837010 4.390239 4.515348 4.746607 0.000000 3.977257 5.236553 3.041816 4.080573 4.912029 2.963773 4.953048 1.039404 4.959726 2.882935 3.880633 5.490615 3.251300 3.053922 5.583174 5.905630 2.895757 3.141734 1.014395 1.029973 4.594201 4.297971 4.114875 2.523996 4.401406 5.232975 2.571722 6.035354 2.548294 0.000000 4.585989 5.252247 3.912472 3.934707 6.305863 3.081800 2.999552 3.267385 5.323285 1.833197 4.303882 3.158004 6.597210 5.743009 4.354160 4.856472 1.831878 3.220620 4.557753 3.315687 0.962328 1.005713 5.683078 2.773518 4.390097 2.611136 5.826444 4.493084 2.787562 3.813680 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-1.6616,-.4453;.7593,-2.5475,-.1774;-.3171,-.6422,.5605;-.0151,-1.008,-1.7028;-1.7133,-2.9315,-1.1201;-.8294,.639,-2.0033;1.8102,-.1838,-1.772;-1.8548,1.6561,-.5915;1.0222,-.3186,3.5227;-.2867,2.0621,-1.7277;.5447,-.43,2.0395;2.8602,-.0726,-.654;-3.7939,-.9308,1.4238;-2.793,-1.2801,.26;2.6813,-.676,1.5398;2.4887,-1.8329,.552;.5164,2.5572,.7752;.4236,1.6881,2.0643;-2.6609,.8279,.594;-1.3984,1.9084,.9594;1.7445,3.3957,-1.2116;1.8149,1.8203,-1.082;-1.5981,-2.2656,-.4379;-1.1154,1.5619,-1.8836;1.1551,.0396,2.6396;2.5027,.4048,-1.4374;-3.3682,-.5707,.6413;3.0916,-1.1074,.7738;-.0554,2.361,1.5465;-2.2265,1.7185,.3772;1.2481,2.6315,-.9026; 0.5019165 0.4647232 0.3787714 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -6.30684536e-01 9.08977233e-03 1.03395254e+00 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 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.003282417 -0.002321914 -0.002502821 -0.003048237 -0.005897406 0.005277918 -0.007937518 0.005232698 -0.001141418 0.003511657 0.007040273 0.003796287 0.001598150 -0.001055734 0.000616225 0.002079129 -0.004542980 0.001631249 0.003990063 -0.002019800 -0.002630149 -0.001057677 -0.000312088 -0.001166834 -0.002234194 -0.002301976 -0.001458704 -0.000390548 0.000123338 0.001272970 0.003806807 -0.000739356 -0.001868697 -0.000747207 -0.001114908 0.001033343 -0.001322064 -0.001853473 -0.002462569 0.000519980 -0.002651825 0.002570163 -0.003171035 0.000449331 -0.002528748 0.003299259 -0.003283927 -0.002904296 0.000665405 0.000058831 0.002027607 -0.001644022 -0.002645221 0.001015799 -0.000733989 0.001436629 0.000964686 0.001554696 -0.000517193 -0.001419537 -0.000693703 0.002311828 0.002213632 -0.000045910 0.000011967 0.001320865 0.000995453 0.000719615 -0.003691509 0.000373005 0.001819201 -0.000789356 -0.000667754 0.003569143 0.002953630 -0.000770431 0.001270273 0.001182732 0.000408411 0.002222503 -0.001131506 -0.000255713 0.001824620 0.002660546 -0.000516692 0.000924851 -0.000762468 -0.000174449 0.001033367 -0.000701938 -0.000673287 0.001209329 -0.003377101 0.007937518 0.002421302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99320992005 -1012.99321082877 -0.000000908721 -1012.99321081537 0.000000013408 -1012.99321084949 -0.000000034119 -1012.99321084978 -0.000000000299 -1012.99321084983 -0.000000000047 -1012.99321085 6 1.009878002649e+03 -4.643692715814e+03 1.499965601225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT35300.900S Wed Mar 13 18:12:13 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.955097 -0.422747 -0.405714 -0.421485 0.277655 0.286309 0.282528 0.458515 0.286020 0.353257 0.282994 0.419907 0.272369 0.412945 0.350857 0.288014 0.348152 0.348086 0.551197 0.478391 0.304200 0.451887 -0.761173 -0.580514 -0.648385 -0.685273 -0.677901 -0.626058 -0.633785 -0.744539 -0.800808 -0.00000 -24.65804 -24.65422 -24.64481 -19.18965 -19.16351 -19.15277 -19.14967 -19.14853 -19.14208 -19.12886 -19.12508 -19.12418 -6.86315 -1.20783 -1.16696 -1.15946 -1.09634 -1.05413 -1.04560 -1.04132 -1.03596 -1.02687 -1.01889 -1.01545 -1.00556 -0.60501 -0.60061 -0.58375 -0.57290 -0.57174 -0.56666 -0.55718 -0.55203 -0.53660 -0.53612 -0.53098 -0.50782 -0.50661 -0.46015 -0.45250 -0.44359 -0.43961 -0.43194 -0.42377 -0.41717 -0.41615 -0.40868 -0.39988 -0.39746 -0.39432 -0.38830 -0.37846 -0.36549 -0.35589 -0.35065 -0.34900 -0.34613 -0.34116 -0.32835 -0.32696 -0.31579 -0.02278 -0.00105 0.00766 0.01756 0.04389 0.04502 0.06687 0.07121 0.08218 0.09022 0.10009 0.11092 0.11282 0.11666 0.12471 0.13059 0.13621 0.14259 0.14644 0.15011 0.15480 0.16301 0.16776 0.17348 0.17944 0.18568 0.19072 0.19903 0.20045 0.20526 0.21077 0.21228 0.22003 0.22125 0.22294 0.22578 0.23007 0.23565 0.24495 0.24956 0.25402 0.26055 0.26307 0.26608 0.26937 0.27587 0.27806 0.28191 0.28713 0.28988 0.29752 0.30502 0.31513 0.31868 0.33073 0.33446 0.33957 0.34481 0.36333 0.38450 0.39007 0.40222 0.41256 0.42142 0.42839 0.43137 0.44946 0.46260 0.47809 0.48248 0.48810 0.49583 0.50554 0.51222 0.51613 0.51930 0.53108 0.54212 0.54701 0.55630 0.56115 0.57173 0.58159 0.58987 0.59718 0.60627 0.61688 0.62314 0.62989 0.63269 0.63824 0.64534 0.65225 0.66269 0.68675 0.76891 0.91877 0.92542 0.94257 0.95256 0.95290 0.96739 0.96905 0.97381 0.98720 0.99157 1.00361 1.01054 1.01588 1.02578 1.03373 1.04267 1.04919 1.05712 1.06181 1.06519 1.07205 1.07808 1.08534 1.09943 1.10328 1.10599 1.11913 1.14156 1.17991 1.21068 1.22376 1.22876 1.25807 1.28070 1.28624 1.29159 1.30327 1.31540 1.32486 1.32890 1.33677 1.34348 1.35269 1.36088 1.37697 1.38852 1.39866 1.40982 1.41158 1.41553 1.42759 1.43555 1.44989 1.46406 1.46818 1.47747 1.49373 1.50631 1.51611 1.52494 1.53551 1.54299 1.55954 1.56720 1.57852 1.59082 1.59934 1.61147 1.63136 1.63565 1.66319 1.68130 1.69122 1.69970 1.71727 1.72415 1.74909 1.75638 1.76959 1.77462 1.80058 1.80412 1.81240 1.83263 1.88362 1.97934 2.00650 2.01934 2.02384 2.04163 2.07270 2.10882 2.13472 2.14092 2.17192 2.19834 2.22039 2.23150 2.23612 2.24641 2.26677 2.27273 2.31549 2.32081 2.35060 2.38578 2.40004 2.40340 2.42475 2.43279 2.47162 2.50015 2.52965 2.61143 2.61951 2.64386 2.66317 2.67555 2.69000 2.69841 2.71388 2.72600 2.74487 2.75262 2.81037 2.83015 2.83661 2.88275 3.04898 3.05678 3.06802 3.09338 3.10987 3.11902 3.12174 3.13932 3.14770 3.15001 3.15776 3.16526 3.17394 3.17484 3.18027 3.20027 3.22515 3.26316 3.27770 3.29263 3.30341 3.32155 3.33025 3.34232 3.34514 3.35229 3.51634 3.54880 3.65945 3.67499 3.68595 3.70459 3.72168 3.73343 3.76002 3.78387 3.79646 3.81144 3.81948 3.82862 3.83979 3.84574 3.85661 3.86732 3.87687 3.88919 3.89944 3.90425 3.90884 3.91979 3.92668 3.93967 3.94769 3.97549 4.09026 4.20148 4.23445 4.35442 4.64099 4.68707 4.95095 4.97650 4.99380 5.00366 5.02189 5.02942 5.03163 5.04878 5.14417 5.29272 5.33463 5.34767 5.37090 5.40239 5.41614 5.43151 5.48181 5.56256 5.62806 5.63715 5.64585 5.65509 5.66299 5.67298 5.69803 5.71933 5.74020 6.33437 6.39761 6.41840 6.46608 6.50298 6.54061 6.57821 6.64657 6.70719 14.55281 49.85510 49.86702 49.88894 49.90242 49.91677 49.92392 49.93354 49.94503 49.95375 66.84072 66.85649 66.85888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.938360 -0.415478 -0.417837 -0.426567 0.280953 0.288571 0.283293 0.450361 0.288412 0.343223 0.283530 0.401449 0.287238 0.406304 0.338829 0.291442 0.360325 0.364351 0.517100 0.467414 0.313835 0.434574 -0.732286 -0.584198 -0.635108 -0.671450 -0.690105 -0.628558 -0.656165 -0.691273 -0.790539 -0.00000 -9.36502662e-01 9.43346673e-02 1.13836516e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3804 0.2398 2.8934 3.7544 -88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461 -8.5955 0.9809 7.6146 13.8708 -3.7534 -4.8461 -55.9490 9.1565 54.2389 9.9761 -4.4489 23.2940 -4.6773 -24.6970 -30.0672 -7.7546 -1814.8503 -1306.6909 -746.9283 127.0760 -96.7305 141.9301 -46.6068 12.4529 -30.6348 -465.1853 -403.2801 -380.5601 -4.3984 -15.8617 31.3765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9932108 9.026E-9 1.754E-5 2.3470992,-0.7142114,-1.6328877,0.2647222,2.1079907,12.4488014 C01 [X(B1F3H18O9)] -0.7353008 -0.0786116 -1.2786573 -0.000047460 0.000014661 0.000054202 0.000000985 -0.000011997 0.000009940 0.000015348 0.000006511 -0.000011674 0.000005325 -0.000005430 -0.000012673 0.000003145 -0.000007145 0.000007637 -0.000002384 0.000002220 0.000001558 0.000001291 -0.000008170 0.000013327 0.000010169 -0.000008393 0.000011089 -0.000004204 0.000002868 -0.000009133 -0.000003736 -0.000040827 0.000013872 0.000003859 -0.000031132 -0.000010935 0.000002884 -0.000003475 0.000007389 -0.000018353 0.000028563 -0.000006035 0.000001895 0.000025871 0.000003412 -0.000008314 0.000001726 -0.000005336 -0.000002430 0.000005203 -0.000001768 -0.000000515 -0.000018925 0.000042376 -0.000006823 -0.000006753 0.000005919 0.000004115 0.000002739 0.000004189 -0.000019253 -0.000005041 0.000014309 0.000002854 0.000003206 -0.000002023 0.000006477 -0.000013502 0.000012890 0.000011104 0.000010776 -0.000047363 -0.000011558 0.000022458 -0.000005960 0.000010503 0.000022794 0.000010781 -0.000012841 0.000011120 -0.000039004 0.000028450 -0.000041535 0.000011491 0.000006110 0.000003353 0.000004451 0.000028601 0.000026690 -0.000040653 0.000001561 -0.000001962 -0.000035658 -0.000006802 0.000013528 -0.000000617 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0099,-1.386,-.1877;.7204,-2.4788,.6476;-.2115,-.7118,-.5109;1.8167,-.4567,.5702;2.4869,-2.1465,-1.3321;1.8048,1.3211,.0173;1.0123,.0278,2.3406;.5517,2.0484,-1.3898;-3.3793,-1.4885,-.3217;.9147,2.4899,.5044;-1.8727,-1.0849,-.234;-.3567,-.3688,2.9178;.2496,-.6377,-4.0744;1.0706,-.803,-2.7414;-2.0438,-1.5382,1.9202;-.7242,-2.3111,2.0326;-1.728,2.0987,.3716;-2.5537,.9245,-.233;.0365,1.0646,-2.6177;-1.0544,1.7617,-1.5136;-.6432,3.2507,2.2834;-.2615,1.7168,2.2106;1.6253,-1.735,-1.4339;1.4875,2.2051,-.2386;-2.7579,-.9194,.1431;.2964,.3677,2.8973;.6858,-.1459,-3.3737;-1.3562,-1.7944,2.5548;-2.1608,1.7895,-.4515;-.2063,1.892,-2.0835;-.5036,2.5264,1.6653; Gaussian 16 GINC-CIBELES2-067 LAMSABHI Optimization 9-agua-BF3/ CONF223 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0099,-1.386,-.1877;.7204,-2.4788,.6476;-.2115,-.7118,-.5109;1.8167,-.4567,.5702;2.4869,-2.1465,-1.3321;1.8048,1.3211,.0173;1.0123,.0278,2.3406;.5517,2.0484,-1.3898;-3.3792,-1.4885,-.3217;.9147,2.4899,.5044;-1.8727,-1.0849,-.234;-.3567,-.3688,2.9178;.2496,-.6377,-4.0744;1.0706,-.803,-2.7414;-2.0438,-1.5382,1.9202;-.7242,-2.3111,2.0326;-1.728,2.0987,.3716;-2.5537,.9245,-.233;.0365,1.0646,-2.6177;-1.0544,1.7617,-1.5136;-.6432,3.2507,2.2834;-.2615,1.7168,2.2106;1.6253,-1.735,-1.4339;1.4875,2.2051,-.2386;-2.7579,-.9194,.1431;.2964,.3677,2.8973;.6858,-.1459,-3.3737;-1.3562,-1.7944,2.5548;-2.1608,1.7895,-.4515;-.2063,1.892,-2.0835;-.5036,2.5264,1.6653; Optimization 9-agua-BF3/ CONF223 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF223/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 5 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 17 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 26 24 30 25 24 31 25 26 28 27 23 27 28 28 29 31 29 27 30 29 30 31 26 31 1.4056 1.4321 1.4453 1.433 1.7249 0.9603 0.9735 0.9685 1.4918 1.0394 0.9623 0.9804 1.8332 0.9763 0.9846 1.7785 0.9608 1.6988 0.9897 0.9702 0.969 0.98 1.8319 0.9749 1.5679 1.0144 1.534 1.03 0.9623 1.6134 1.0057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 24 3 29 1 1 5 6 6 8 9 7 7 12 13 13 14 12 12 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 10 11 17 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 25 31 5 14 14 8 10 10 11 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.9331 107.6518 114.5735 106.9633 106.5348 111.8995 133.1022 159.6683 153.9661 164.1577 113.4172 113.2962 127.5689 108.1783 104.7729 104.4123 107.3767 103.8773 107.7247 113.893 107.6191 123.9664 111.4426 108.6743 99.8394 104.505 105.6379 105.584 115.4565 107.4373 104.4963 112.6644 93.7399 122.2782 98.1086 122.1674 110.8413 107.0089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 24 26 23 27 29 26 24 26 23 27 29 26 8 12 14 19 20 22 8 12 14 19 20 22 30 28 27 30 30 31 30 28 27 30 30 31 1 1 6 1 1 1 1 1 6 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.507 170.6555 177.1349 180.8714 172.155 171.9052 180.5869 185.2347 169.2863 193.0448 185.2769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 23 2 2 3 3 4 4 1 1 1 5 5 6 6 10 10 31 31 24 24 24 3 7 7 22 22 31 31 29 29 29 7 7 7 12 12 12 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 3 23 23 23 23 24 24 24 24 10 10 10 10 10 11 26 26 26 26 17 17 17 17 17 26 26 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 23 23 23 23 23 23 11 27 27 27 27 30 30 30 30 24 24 31 31 31 25 28 28 28 28 29 29 31 31 31 31 31 31 31 31 31 30 30 30 30 30 30 30 30 11 11 11 5 14 5 14 5 14 25 13 19 13 19 19 20 19 20 6 8 17 21 22 9 15 16 15 16 18 20 10 21 22 10 17 21 10 17 21 8 20 8 20 8 19 8 19 -8.1622 -124.2527 115.9243 -63.1721 141.3356 176.3025 20.8101 59.7284 -95.7639 118.3028 -120.0296 17.2708 91.423 -131.2766 -30.5337 87.5188 -140.1449 -22.0924 -66.2619 47.3721 -37.8584 -170.1062 73.8235 164.6021 -102.869 4.2143 9.1942 116.2775 102.9394 -19.8432 17.923 150.2476 -82.2215 -9.8905 85.0548 -136.1559 -122.9835 -28.0383 110.7511 176.1448 62.848 42.5581 -70.7387 10.7834 125.9096 -104.0882 11.038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00067 0.00076 0.00117 0.00170 0.00209 0.00233 0.00340 0.00415 0.00474 0.00623 0.00711 0.00828 0.00920 0.01063 0.01096 0.01225 0.01350 0.01430 0.01458 0.01506 0.01599 0.01689 0.01918 0.02017 0.02127 0.02218 0.02291 0.02381 0.02631 0.02707 0.02841 0.02893 0.03107 0.03250 0.03306 0.03521 0.03703 0.03911 0.04287 0.04499 0.05036 0.05168 0.05848 0.05935 0.06659 0.06802 0.06980 0.07274 0.08148 0.08558 0.09171 0.09608 0.10237 0.12565 0.13052 0.13815 0.15680 0.21059 0.21490 0.23954 0.27873 0.29464 0.33216 0.33827 0.35022 0.38632 0.39462 0.41901 0.44750 0.45755 0.46756 0.47277 0.47461 0.48667 0.49238 0.50395 0.50857 0.51134 0.53910 0.54019 0.54469 0.54571 1.20784 1.29865 2.56539 5.65549 Angle between quadratic step and forces= 71.79 degrees. 1 2 3 0.00087788 0.00000367 0.00000000 0.00000257 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65621 2.70634 2.73114 2.70805 3.25965 1.81468 1.83963 1.83019 2.81902 1.96419 1.81846 1.85270 3.46424 1.84493 1.86055 3.36084 1.81569 3.21026 1.87029 1.83335 1.83120 1.85201 3.46175 1.84223 2.96299 1.91693 2.89881 1.94637 1.81854 3.04882 1.90052 1.90124 1.87888 1.99968 1.86686 1.85938 1.95301 2.32307 2.78674 2.68722 2.86509 1.97950 1.97739 2.22650 1.88807 1.82863 1.82234 1.87408 1.81300 1.88015 1.98781 1.87831 2.16362 1.94504 1.89672 1.74253 1.82396 1.84373 1.84279 2.01510 1.87513 1.82380 1.96636 1.63607 2.13416 1.71232 2.13222 1.93455 1.86766 3.07621 2.88864 2.97850 3.09159 3.15680 3.00467 3.00031 3.15184 3.23295 2.95460 3.36927 3.23369 -0.14246 -2.16862 2.02326 -1.10256 2.46677 3.07706 0.36320 1.04246 -1.67140 2.06477 -2.09491 0.30143 1.59563 -2.29121 -0.53291 1.52749 -2.44599 -0.38559 -1.15649 0.82680 -0.66075 -2.96891 1.28846 2.87285 -1.79540 0.07355 0.16047 2.02943 1.79663 -0.34633 0.31282 2.62232 -1.43504 -0.17262 1.48449 -2.37637 -2.14647 -0.48936 1.93297 3.07431 1.09690 0.74278 -1.23462 0.18821 2.19754 -1.81668 0.19265 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00016 -0.00008 0.00020 0.00094 0.00002 -0.00003 -0.00001 -0.00009 0.00004 0.00001 0.00007 -0.00172 -0.00002 0.00001 -0.00058 0.00001 -0.00020 -0.00001 0.00001 0.00001 0.00007 -0.00062 0.00003 -0.00016 0.00006 -0.00038 0.00013 -0.00001 -0.00097 0.00010 0.00010 0.00001 -0.00004 0.00013 -0.00008 -0.00011 -0.00092 0.00208 -0.00234 0.00006 -0.00011 -0.00002 0.00019 -0.00014 -0.00010 0.00019 0.00004 0.00009 0.00088 -0.00005 0.00013 -0.00207 -0.00012 0.00016 -0.00019 -0.00006 -0.00017 0.00089 -0.00019 -0.00023 -0.00050 0.00012 -0.00080 -0.00023 -0.00058 0.00086 0.00012 0.00029 -0.00033 -0.00006 0.00022 0.00057 0.00001 -0.00070 -0.00026 0.00036 0.00016 0.00017 0.00021 -0.00026 -0.00097 -0.00110 -0.00101 0.00107 0.00090 0.00102 0.00085 0.00097 0.00080 0.00131 0.00205 -0.00102 0.00182 -0.00125 0.00136 0.00106 0.00150 0.00120 -0.00222 -0.00233 0.00281 0.00253 0.00272 -0.00080 -0.00014 -0.00026 0.00090 0.00078 0.00328 0.00312 -0.00386 -0.00434 -0.00293 0.00052 -0.00065 0.00095 0.00007 -0.00111 0.00049 -0.00169 -0.00117 0.00063 0.00115 -0.00056 -0.00119 -0.00088 -0.00152 0.00009 -0.00016 -0.00008 0.00020 0.00094 0.00002 -0.00003 -0.00001 -0.00009 0.00004 0.00001 0.00007 -0.00172 -0.00002 0.00001 -0.00058 0.00001 -0.00020 -0.00001 0.00001 0.00001 0.00007 -0.00062 0.00003 -0.00016 0.00006 -0.00038 0.00013 -0.00001 -0.00097 0.00010 0.00010 0.00001 -0.00004 0.00013 -0.00008 -0.00011 -0.00092 0.00208 -0.00234 0.00006 -0.00011 -0.00002 0.00019 -0.00014 -0.00010 0.00019 0.00004 0.00009 0.00088 -0.00005 0.00013 -0.00207 -0.00012 0.00016 -0.00019 -0.00006 -0.00017 0.00089 -0.00019 -0.00023 -0.00050 0.00012 -0.00080 -0.00023 -0.00058 0.00086 0.00012 0.00029 -0.00033 -0.00006 0.00022 0.00057 0.00001 -0.00070 -0.00026 0.00036 0.00016 0.00017 0.00021 -0.00026 -0.00097 -0.00110 -0.00101 0.00107 0.00090 0.00102 0.00085 0.00097 0.00080 0.00131 0.00205 -0.00102 0.00182 -0.00125 0.00136 0.00106 0.00150 0.00120 -0.00222 -0.00233 0.00281 0.00253 0.00272 -0.00080 -0.00014 -0.00026 0.00090 0.00078 0.00328 0.00313 -0.00386 -0.00434 -0.00293 0.00052 -0.00065 0.00095 0.00007 -0.00111 0.00049 -0.00169 -0.00117 0.00063 0.00115 -0.00056 -0.00119 -0.00088 -0.00152 2.65630 2.70618 2.73107 2.70825 3.26059 1.81469 1.83960 1.83018 2.81893 1.96423 1.81847 1.85277 3.46252 1.84492 1.86057 3.36026 1.81570 3.21006 1.87027 1.83337 1.83120 1.85208 3.46113 1.84226 2.96283 1.91699 2.89843 1.94650 1.81852 3.04785 1.90062 1.90134 1.87889 1.99965 1.86699 1.85931 1.95291 2.32215 2.78881 2.68487 2.86515 1.97939 1.97737 2.22669 1.88793 1.82853 1.82252 1.87412 1.81309 1.88103 1.98776 1.87844 2.16155 1.94492 1.89688 1.74234 1.82390 1.84356 1.84368 2.01491 1.87491 1.82331 1.96648 1.63527 2.13393 1.71174 2.13308 1.93467 1.86795 3.07588 2.88858 2.97872 3.09216 3.15681 3.00398 3.00005 3.15220 3.23311 2.95477 3.36948 3.23343 -0.14343 -2.16972 2.02225 -1.10149 2.46767 3.07808 0.36406 1.04343 -1.67060 2.06608 -2.09286 0.30042 1.59745 -2.29246 -0.53155 1.52855 -2.44449 -0.38438 -1.15870 0.82446 -0.65794 -2.96638 1.29118 2.87205 -1.79554 0.07329 0.16137 2.03020 1.79991 -0.34320 0.30895 2.61798 -1.43797 -0.17210 1.48384 -2.37542 -2.14640 -0.49047 1.93346 3.07262 1.09574 0.74341 -1.23348 0.18765 2.19634 -1.81756 0.19113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.003055 0.000878 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.543231e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8908338599 31 31 31 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) -0.0349327703 0.000000 1.405606 0.000000 1.432134 2.309337 0.000000 1.445259 2.301415 2.312476 0.000000 2.017312 2.673951 3.164549 2.631234 0.000000 2.828755 4.001483 2.911542 1.861793 3.782876 0.000000 2.896684 3.038783 3.189980 2.003948 4.515553 2.774539 0.000000 3.667452 4.967404 2.995630 3.423063 4.620161 2.019689 4.267407 0.000000 4.392436 4.327555 3.267042 5.371942 5.988818 5.906175 5.354730 5.394752 0.000000 3.938291 4.974491 3.542582 3.082214 5.228806 1.547774 3.072914 1.978531 5.911677 0.000000 2.898686 3.073180 1.724935 3.827892 4.619439 4.401785 4.023661 4.126932 1.562149 4.592789 0.000000 3.542069 3.281129 3.448915 3.200364 5.413653 3.992572 1.537775 5.022336 4.569925 3.951340 3.569986 0.000000 4.030505 5.090093 3.593954 4.905232 3.847478 4.795585 6.494370 3.809683 5.289126 5.584756 4.410555 7.023611 0.000000 2.620126 3.796876 2.574313 3.412239 2.407767 3.558247 5.149760 3.197917 5.111341 4.626274 3.876799 5.852541 1.574288 0.000000 3.713678 3.185111 3.154431 4.230269 5.610204 5.158295 3.459647 5.527816 2.609982 5.194479 2.207959 2.282354 6.481162 5.654207 0.000000 2.965283 2.008340 3.048003 3.468944 4.654003 4.863127 2.929326 5.687397 3.642628 5.298180 2.821341 2.165878 6.406604 5.318552 1.533356 0.000000 4.466738 5.198457 3.313183 4.374229 6.220090 3.634652 3.959145 2.881339 4.009385 2.674786 3.243879 3.801620 5.582578 5.093361 3.965464 4.817941 0.000000 4.247331 4.803917 2.870621 4.653257 6.003923 4.383634 4.488176 3.499310 2.551869 3.876054 2.121664 4.053011 5.005540 4.734124 3.310739 4.353025 1.557537 0.000000 3.585840 4.866823 2.766905 3.955572 4.238988 3.183738 5.158704 1.655677 4.843280 3.542660 3.734669 5.731646 2.250565 2.138363 5.629830 5.796550 3.621983 3.523619 0.000000 3.990950 5.079657 2.798953 4.184115 5.277149 3.273054 4.704558 1.636204 4.170094 2.912042 3.226529 4.966274 3.743657 3.549748 4.864125 5.410441 2.030110 2.142201 1.701479 0.000000 5.507962 6.112431 4.867838 4.767660 7.211036 3.853755 3.623670 4.045474 6.060719 2.484128 5.161973 3.685817 7.505892 6.679681 5.002702 5.567990 2.481720 3.923398 5.409471 4.099234 0.000000 4.122539 4.583645 3.647888 3.425442 5.918556 3.039190 2.119516 3.705941 5.138734 2.211825 4.052293 2.204328 6.730955 5.713650 3.722359 4.058273 2.382892 3.442746 4.881269 3.807935 1.582324 0.000000 1.433036 2.388438 2.296248 2.384812 0.960286 3.387917 4.210698 3.933073 5.132548 4.702308 3.754776 4.973142 3.173189 1.698795 4.974995 4.227160 5.403838 5.096981 3.429830 4.406168 6.619806 5.362587 0.000000 3.623025 4.828271 3.386571 2.801361 4.596843 0.973490 3.408582 1.491761 6.110181 0.980405 4.702618 4.470885 4.932257 3.935263 5.580534 5.517776 3.274553 4.239193 3.011035 2.878061 3.463186 3.048902 4.119743 0.000000 3.810992 3.845104 2.637216 4.617701 5.584812 5.084665 4.465508 4.702319 0.962287 5.024130 0.976297 3.710512 5.187662 4.794926 2.012639 3.105263 3.197175 1.892957 4.400848 3.582671 5.142227 4.178024 4.729104 5.285015 0.000000 3.619553 3.652791 3.610954 2.899286 5.385776 3.387966 0.968496 4.611828 5.226624 3.257568 4.076701 0.984562 7.043944 5.810697 3.172323 2.994164 3.670627 4.269809 5.564938 4.819132 3.093751 1.613367 4.994622 3.824696 4.309361 0.000000 3.434137 4.649088 3.052967 4.114565 3.378539 3.860429 5.726196 2.961250 5.257521 4.694599 4.157555 6.381156 0.960820 0.989714 6.116682 5.991998 4.989147 4.637272 1.567949 3.182324 6.730970 5.962455 2.677773 3.999823 4.982492 6.303956 0.000000 3.645079 2.901401 3.446906 3.974296 5.477346 5.112418 2.996032 5.828165 3.530008 5.264600 2.923623 1.778481 6.918329 5.909487 0.970168 0.969029 4.478925 4.074087 6.071981 5.411983 5.102406 3.693942 4.980219 5.646709 2.923467 2.742770 6.483372 0.000000 4.495262 5.265776 3.171751 4.680830 6.153835 4.020649 4.579168 2.881927 3.499548 3.295959 2.897017 4.389316 4.982632 4.733586 4.088116 5.005000 0.980040 0.974868 3.169586 1.533984 3.452269 3.271014 5.265206 3.678067 2.837010 4.390239 4.515348 4.746607 0.000000 3.977257 5.236553 3.041816 4.080573 4.912029 2.963773 4.953048 1.039404 4.959726 2.882935 3.880633 5.490615 3.251300 3.053922 5.583174 5.905630 2.895757 3.141734 1.014395 1.029973 4.594201 4.297971 4.114875 2.523996 4.401406 5.232975 2.571722 6.035354 2.548294 0.000000 4.585989 5.252247 3.912472 3.934707 6.305863 3.081800 2.999552 3.267385 5.323285 1.833197 4.303882 3.158004 6.597210 5.743009 4.354160 4.856472 1.831878 3.220620 4.557753 3.315687 0.962328 1.005713 5.683078 2.773518 4.390097 2.611136 5.826444 4.493084 2.787562 3.813680 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-1.6616,-.4453;.7593,-2.5475,-.1774;-.3171,-.6422,.5605;-.0151,-1.008,-1.7028;-1.7133,-2.9315,-1.1201;-.8294,.639,-2.0033;1.8102,-.1838,-1.772;-1.8548,1.6561,-.5915;1.0222,-.3186,3.5227;-.2867,2.0621,-1.7277;.5447,-.43,2.0395;2.8602,-.0726,-.654;-3.7939,-.9308,1.4238;-2.793,-1.2801,.26;2.6813,-.676,1.5398;2.4887,-1.8329,.552;.5164,2.5572,.7752;.4236,1.6881,2.0643;-2.6609,.8279,.594;-1.3984,1.9084,.9594;1.7445,3.3957,-1.2116;1.8149,1.8203,-1.082;-1.5981,-2.2656,-.4379;-1.1154,1.5619,-1.8836;1.1551,.0396,2.6396;2.5027,.4048,-1.4374;-3.3682,-.5707,.6413;3.0916,-1.1074,.7738;-.0554,2.361,1.5465;-2.2265,1.7185,.3772;1.2481,2.6315,-.9026; 0.5019165 0.4647232 0.3787714 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99321084982 -1012.99321085 1 1.009877995502e+03 -4.643692694232e+03 1.499965586790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.45% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.37D+01 9.99D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D+00 2.06D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-02 1.47D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.17D-05 9.35D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.40D-07 3.28D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.29D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.90D-14 4.22D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.83D-17 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.291 1.665 93.457 -1.042 -0.401 90.690 109.140 2.071 111.001 -1.192 0.651 111.264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10195.100S Wed Mar 13 18:33:45 2024 -24.65804 -24.65422 -24.64481 -19.18965 -19.16351 -19.15277 -19.14967 -19.14853 -19.14208 -19.12886 -19.12508 -19.12418 -6.86315 -1.20783 -1.16696 -1.15946 -1.09634 -1.05413 -1.04560 -1.04132 -1.03596 -1.02687 -1.01889 -1.01545 -1.00556 -0.60501 -0.60061 -0.58375 -0.57290 -0.57174 -0.56666 -0.55718 -0.55203 -0.53660 -0.53612 -0.53098 -0.50782 -0.50661 -0.46015 -0.45250 -0.44359 -0.43961 -0.43194 -0.42377 -0.41717 -0.41615 -0.40868 -0.39988 -0.39746 -0.39432 -0.38830 -0.37846 -0.36549 -0.35589 -0.35065 -0.34900 -0.34613 -0.34116 -0.32835 -0.32696 -0.31579 -0.02278 -0.00105 0.00766 0.01756 0.04389 0.04502 0.06687 0.07121 0.08218 0.09022 0.10009 0.11092 0.11282 0.11666 0.12471 0.13059 0.13621 0.14259 0.14644 0.15011 0.15480 0.16301 0.16776 0.17348 0.17944 0.18568 0.19072 0.19903 0.20045 0.20526 0.21077 0.21228 0.22003 0.22125 0.22294 0.22578 0.23007 0.23565 0.24495 0.24956 0.25402 0.26055 0.26307 0.26608 0.26937 0.27587 0.27806 0.28191 0.28713 0.28988 0.29752 0.30502 0.31513 0.31868 0.33073 0.33446 0.33957 0.34481 0.36333 0.38450 0.39007 0.40222 0.41256 0.42142 0.42839 0.43137 0.44946 0.46260 0.47809 0.48248 0.48810 0.49583 0.50554 0.51222 0.51613 0.51930 0.53108 0.54212 0.54701 0.55630 0.56115 0.57173 0.58159 0.58987 0.59718 0.60627 0.61688 0.62314 0.62989 0.63269 0.63824 0.64534 0.65225 0.66269 0.68675 0.76891 0.91877 0.92542 0.94257 0.95256 0.95290 0.96739 0.96905 0.97381 0.98720 0.99157 1.00361 1.01054 1.01588 1.02578 1.03373 1.04267 1.04919 1.05712 1.06181 1.06519 1.07205 1.07808 1.08534 1.09943 1.10328 1.10599 1.11913 1.14156 1.17991 1.21068 1.22376 1.22876 1.25807 1.28070 1.28624 1.29159 1.30327 1.31540 1.32486 1.32890 1.33677 1.34348 1.35269 1.36088 1.37697 1.38852 1.39866 1.40982 1.41158 1.41553 1.42758 1.43555 1.44989 1.46406 1.46818 1.47747 1.49373 1.50631 1.51611 1.52494 1.53551 1.54299 1.55954 1.56720 1.57852 1.59082 1.59934 1.61147 1.63136 1.63565 1.66319 1.68130 1.69122 1.69970 1.71727 1.72415 1.74909 1.75638 1.76959 1.77462 1.80058 1.80412 1.81240 1.83263 1.88362 1.97934 2.00650 2.01934 2.02384 2.04163 2.07270 2.10882 2.13472 2.14092 2.17192 2.19834 2.22039 2.23150 2.23612 2.24641 2.26677 2.27273 2.31549 2.32081 2.35060 2.38578 2.40004 2.40340 2.42475 2.43279 2.47162 2.50015 2.52965 2.61143 2.61951 2.64386 2.66317 2.67555 2.69000 2.69841 2.71388 2.72599 2.74487 2.75262 2.81037 2.83015 2.83661 2.88275 3.04898 3.05678 3.06802 3.09338 3.10987 3.11902 3.12174 3.13932 3.14770 3.15001 3.15776 3.16526 3.17394 3.17484 3.18027 3.20027 3.22515 3.26316 3.27770 3.29263 3.30341 3.32155 3.33025 3.34232 3.34514 3.35229 3.51634 3.54880 3.65945 3.67499 3.68595 3.70459 3.72168 3.73343 3.76002 3.78387 3.79646 3.81144 3.81948 3.82862 3.83979 3.84574 3.85661 3.86732 3.87687 3.88919 3.89944 3.90425 3.90884 3.91979 3.92668 3.93967 3.94769 3.97549 4.09026 4.20148 4.23445 4.35442 4.64099 4.68707 4.95095 4.97650 4.99380 5.00366 5.02189 5.02942 5.03163 5.04878 5.14417 5.29272 5.33463 5.34767 5.37090 5.40239 5.41614 5.43151 5.48181 5.56256 5.62806 5.63715 5.64585 5.65509 5.66299 5.67298 5.69803 5.71933 5.74020 6.33437 6.39761 6.41840 6.46608 6.50298 6.54061 6.57821 6.64657 6.70719 14.55280 49.85510 49.86702 49.88894 49.90242 49.91677 49.92392 49.93354 49.94503 49.95375 66.84072 66.85649 66.85888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.938360 -0.415478 -0.417837 -0.426567 0.280953 0.288571 0.283293 0.450361 0.288412 0.343223 0.283530 0.401449 0.287238 0.406304 0.338829 0.291442 0.360325 0.364351 0.517100 0.467414 0.313835 0.434574 -0.732286 -0.584198 -0.635108 -0.671450 -0.690105 -0.628558 -0.656165 -0.691273 -0.790539 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.938360 -0.415478 -0.417837 -0.426567 -0.451333 0.047596 -0.063166 0.013293 0.003436 0.001714 0.068510 0.743602 -0.042131 -0.00000 -9.36503162e-01 9.43349749e-02 1.13836519e+00 9.52910103e+01 1.66496043e+00 9.34574299e+01 -1.04150482e+00 -4.01158650e-01 9.06897446e+01 -5.6431 -0.0006 -0.0004 0.0006 3.1550 5.2000 41.7557 57.1841 61.9457 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7409 57.1765 61.9416 68.2939 70.5858 77.8855 83.5565 86.6174 114.0810 123.9997 126.7650 131.6728 158.7907 169.0713 176.1974 197.4069 199.6247 215.0750 220.6764 230.8523 240.6354 256.3403 302.9722 322.2473 334.5634 343.0819 344.4296 362.7189 372.4040 378.5809 391.9495 422.4031 447.7938 485.4088 493.6521 503.8275 515.5726 525.0706 563.2121 571.0273 613.4747 635.8663 669.7815 691.2977 699.5860 741.2561 745.6305 796.2380 824.6706 853.3451 872.8644 918.8652 940.8687 961.0639 1004.9212 1054.2971 1109.4357 1122.2886 1150.5352 1350.9641 1604.0491 1653.8698 1657.3483 1684.2763 1700.1649 1712.8313 1738.0045 1749.3831 1861.2144 2451.1664 2681.5004 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF223 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8908338599 31 31 31 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) -0.0349327703 0.000000 1.405606 0.000000 1.432134 2.309337 0.000000 1.445259 2.301415 2.312476 0.000000 2.017312 2.673951 3.164549 2.631234 0.000000 2.828755 4.001483 2.911542 1.861793 3.782876 0.000000 2.896684 3.038783 3.189980 2.003948 4.515553 2.774539 0.000000 3.667452 4.967404 2.995630 3.423063 4.620161 2.019689 4.267407 0.000000 4.392436 4.327555 3.267042 5.371942 5.988818 5.906175 5.354730 5.394752 0.000000 3.938291 4.974491 3.542582 3.082214 5.228806 1.547774 3.072914 1.978531 5.911677 0.000000 2.898686 3.073180 1.724935 3.827892 4.619439 4.401785 4.023661 4.126932 1.562149 4.592789 0.000000 3.542069 3.281129 3.448915 3.200364 5.413653 3.992572 1.537775 5.022336 4.569925 3.951340 3.569986 0.000000 4.030505 5.090093 3.593954 4.905232 3.847478 4.795585 6.494370 3.809683 5.289126 5.584756 4.410555 7.023611 0.000000 2.620126 3.796876 2.574313 3.412239 2.407767 3.558247 5.149760 3.197917 5.111341 4.626274 3.876799 5.852541 1.574288 0.000000 3.713678 3.185111 3.154431 4.230269 5.610204 5.158295 3.459647 5.527816 2.609982 5.194479 2.207959 2.282354 6.481162 5.654207 0.000000 2.965283 2.008340 3.048003 3.468944 4.654003 4.863127 2.929326 5.687397 3.642628 5.298180 2.821341 2.165878 6.406604 5.318552 1.533356 0.000000 4.466738 5.198457 3.313183 4.374229 6.220090 3.634652 3.959145 2.881339 4.009385 2.674786 3.243879 3.801620 5.582578 5.093361 3.965464 4.817941 0.000000 4.247331 4.803917 2.870621 4.653257 6.003923 4.383634 4.488176 3.499310 2.551869 3.876054 2.121664 4.053011 5.005540 4.734124 3.310739 4.353025 1.557537 0.000000 3.585840 4.866823 2.766905 3.955572 4.238988 3.183738 5.158704 1.655677 4.843280 3.542660 3.734669 5.731646 2.250565 2.138363 5.629830 5.796550 3.621983 3.523619 0.000000 3.990950 5.079657 2.798953 4.184115 5.277149 3.273054 4.704558 1.636204 4.170094 2.912042 3.226529 4.966274 3.743657 3.549748 4.864125 5.410441 2.030110 2.142201 1.701479 0.000000 5.507962 6.112431 4.867838 4.767660 7.211036 3.853755 3.623670 4.045474 6.060719 2.484128 5.161973 3.685817 7.505892 6.679681 5.002702 5.567990 2.481720 3.923398 5.409471 4.099234 0.000000 4.122539 4.583645 3.647888 3.425442 5.918556 3.039190 2.119516 3.705941 5.138734 2.211825 4.052293 2.204328 6.730955 5.713650 3.722359 4.058273 2.382892 3.442746 4.881269 3.807935 1.582324 0.000000 1.433036 2.388438 2.296248 2.384812 0.960286 3.387917 4.210698 3.933073 5.132548 4.702308 3.754776 4.973142 3.173189 1.698795 4.974995 4.227160 5.403838 5.096981 3.429830 4.406168 6.619806 5.362587 0.000000 3.623025 4.828271 3.386571 2.801361 4.596843 0.973490 3.408582 1.491761 6.110181 0.980405 4.702618 4.470885 4.932257 3.935263 5.580534 5.517776 3.274553 4.239193 3.011035 2.878061 3.463186 3.048902 4.119743 0.000000 3.810992 3.845104 2.637216 4.617701 5.584812 5.084665 4.465508 4.702319 0.962287 5.024130 0.976297 3.710512 5.187662 4.794926 2.012639 3.105263 3.197175 1.892957 4.400848 3.582671 5.142227 4.178024 4.729104 5.285015 0.000000 3.619553 3.652791 3.610954 2.899286 5.385776 3.387966 0.968496 4.611828 5.226624 3.257568 4.076701 0.984562 7.043944 5.810697 3.172323 2.994164 3.670627 4.269809 5.564938 4.819132 3.093751 1.613367 4.994622 3.824696 4.309361 0.000000 3.434137 4.649088 3.052967 4.114565 3.378539 3.860429 5.726196 2.961250 5.257521 4.694599 4.157555 6.381156 0.960820 0.989714 6.116682 5.991998 4.989147 4.637272 1.567949 3.182324 6.730970 5.962455 2.677773 3.999823 4.982492 6.303956 0.000000 3.645079 2.901401 3.446906 3.974296 5.477346 5.112418 2.996032 5.828165 3.530008 5.264600 2.923623 1.778481 6.918329 5.909487 0.970168 0.969029 4.478925 4.074087 6.071981 5.411983 5.102406 3.693942 4.980219 5.646709 2.923467 2.742770 6.483372 0.000000 4.495262 5.265776 3.171751 4.680830 6.153835 4.020649 4.579168 2.881927 3.499548 3.295959 2.897017 4.389316 4.982632 4.733586 4.088116 5.005000 0.980040 0.974868 3.169586 1.533984 3.452269 3.271014 5.265206 3.678067 2.837010 4.390239 4.515348 4.746607 0.000000 3.977257 5.236553 3.041816 4.080573 4.912029 2.963773 4.953048 1.039404 4.959726 2.882935 3.880633 5.490615 3.251300 3.053922 5.583174 5.905630 2.895757 3.141734 1.014395 1.029973 4.594201 4.297971 4.114875 2.523996 4.401406 5.232975 2.571722 6.035354 2.548294 0.000000 4.585989 5.252247 3.912472 3.934707 6.305863 3.081800 2.999552 3.267385 5.323285 1.833197 4.303882 3.158004 6.597210 5.743009 4.354160 4.856472 1.831878 3.220620 4.557753 3.315687 0.962328 1.005713 5.683078 2.773518 4.390097 2.611136 5.826444 4.493084 2.787562 3.813680 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-1.6616,-.4453;.7593,-2.5475,-.1774;-.3171,-.6422,.5605;-.0151,-1.008,-1.7028;-1.7133,-2.9315,-1.1201;-.8294,.639,-2.0033;1.8102,-.1838,-1.772;-1.8548,1.6561,-.5915;1.0222,-.3186,3.5227;-.2867,2.0621,-1.7277;.5447,-.43,2.0395;2.8602,-.0726,-.654;-3.7939,-.9308,1.4238;-2.793,-1.2801,.26;2.6813,-.676,1.5398;2.4887,-1.8329,.552;.5164,2.5572,.7752;.4236,1.6881,2.0643;-2.6609,.8279,.594;-1.3984,1.9084,.9594;1.7445,3.3957,-1.2116;1.8149,1.8203,-1.082;-1.5981,-2.2656,-.4379;-1.1154,1.5619,-1.8836;1.1551,.0396,2.6396;2.5027,.4048,-1.4374;-3.3682,-.5707,.6413;3.0916,-1.1074,.7738;-.0554,2.361,1.5465;-2.2265,1.7185,.3772;1.2481,2.6315,-.9026; 0.5019165 0.4647232 0.3787714 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99321084984 -1012.99321085 1 1.009878006476e+03 -4.643692703224e+03 1.499965584809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT92.600S Wed Mar 13 18:33:57 2024 -24.65804 -24.65422 -24.64481 -19.18965 -19.16351 -19.15277 -19.14967 -19.14853 -19.14208 -19.12886 -19.12508 -19.12418 -6.86315 -1.20783 -1.16696 -1.15946 -1.09634 -1.05413 -1.04560 -1.04132 -1.03596 -1.02687 -1.01889 -1.01545 -1.00556 -0.60501 -0.60061 -0.58375 -0.57290 -0.57174 -0.56666 -0.55718 -0.55203 -0.53660 -0.53612 -0.53098 -0.50782 -0.50661 -0.46015 -0.45250 -0.44359 -0.43961 -0.43194 -0.42377 -0.41717 -0.41615 -0.40868 -0.39988 -0.39746 -0.39432 -0.38830 -0.37846 -0.36549 -0.35589 -0.35065 -0.34900 -0.34613 -0.34116 -0.32835 -0.32696 -0.31579 -0.02278 -0.00105 0.00766 0.01756 0.04389 0.04502 0.06687 0.07121 0.08218 0.09022 0.10009 0.11092 0.11282 0.11666 0.12471 0.13059 0.13621 0.14259 0.14644 0.15011 0.15480 0.16301 0.16776 0.17348 0.17944 0.18568 0.19072 0.19903 0.20045 0.20526 0.21077 0.21228 0.22003 0.22125 0.22294 0.22578 0.23007 0.23565 0.24495 0.24956 0.25402 0.26055 0.26307 0.26608 0.26937 0.27587 0.27806 0.28191 0.28713 0.28988 0.29752 0.30502 0.31513 0.31868 0.33073 0.33446 0.33957 0.34481 0.36333 0.38450 0.39007 0.40222 0.41256 0.42142 0.42839 0.43137 0.44946 0.46260 0.47809 0.48248 0.48810 0.49583 0.50554 0.51222 0.51613 0.51930 0.53108 0.54212 0.54701 0.55630 0.56115 0.57173 0.58159 0.58987 0.59718 0.60627 0.61688 0.62314 0.62989 0.63269 0.63824 0.64534 0.65225 0.66269 0.68675 0.76891 0.91877 0.92542 0.94257 0.95256 0.95290 0.96739 0.96905 0.97381 0.98720 0.99157 1.00361 1.01054 1.01588 1.02578 1.03373 1.04267 1.04919 1.05712 1.06181 1.06519 1.07205 1.07808 1.08534 1.09943 1.10328 1.10599 1.11913 1.14156 1.17991 1.21068 1.22376 1.22876 1.25807 1.28070 1.28624 1.29159 1.30327 1.31540 1.32486 1.32890 1.33677 1.34348 1.35269 1.36088 1.37697 1.38852 1.39866 1.40982 1.41158 1.41553 1.42758 1.43555 1.44989 1.46406 1.46818 1.47747 1.49373 1.50631 1.51611 1.52494 1.53551 1.54299 1.55954 1.56720 1.57852 1.59082 1.59934 1.61147 1.63136 1.63565 1.66319 1.68130 1.69122 1.69970 1.71727 1.72415 1.74909 1.75638 1.76959 1.77462 1.80058 1.80412 1.81240 1.83263 1.88362 1.97934 2.00650 2.01934 2.02384 2.04163 2.07270 2.10882 2.13472 2.14092 2.17192 2.19834 2.22039 2.23150 2.23612 2.24641 2.26677 2.27273 2.31549 2.32081 2.35060 2.38578 2.40004 2.40340 2.42475 2.43279 2.47162 2.50015 2.52965 2.61143 2.61951 2.64386 2.66317 2.67555 2.69000 2.69841 2.71388 2.72600 2.74487 2.75262 2.81037 2.83015 2.83661 2.88275 3.04898 3.05678 3.06802 3.09338 3.10987 3.11902 3.12174 3.13932 3.14770 3.15001 3.15776 3.16526 3.17394 3.17484 3.18027 3.20027 3.22515 3.26316 3.27770 3.29263 3.30341 3.32155 3.33025 3.34232 3.34514 3.35229 3.51634 3.54880 3.65945 3.67499 3.68595 3.70459 3.72168 3.73343 3.76002 3.78387 3.79646 3.81144 3.81948 3.82862 3.83979 3.84574 3.85661 3.86732 3.87687 3.88919 3.89944 3.90425 3.90884 3.91979 3.92668 3.93967 3.94769 3.97549 4.09026 4.20148 4.23445 4.35442 4.64099 4.68707 4.95095 4.97650 4.99380 5.00366 5.02189 5.02942 5.03163 5.04878 5.14417 5.29272 5.33463 5.34767 5.37090 5.40239 5.41614 5.43151 5.48181 5.56256 5.62806 5.63715 5.64585 5.65509 5.66299 5.67298 5.69803 5.71933 5.74020 6.33437 6.39761 6.41840 6.46608 6.50298 6.54061 6.57821 6.64657 6.70719 14.55281 49.85510 49.86702 49.88894 49.90242 49.91677 49.92392 49.93354 49.94503 49.95375 66.84072 66.85649 66.85888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.938360 -0.415478 -0.417837 -0.426567 0.280953 0.288571 0.283293 0.450361 0.288412 0.343223 0.283530 0.401449 0.287238 0.406304 0.338829 0.291442 0.360325 0.364351 0.517101 0.467414 0.313835 0.434574 -0.732286 -0.584198 -0.635109 -0.671450 -0.690105 -0.628558 -0.656165 -0.691274 -0.790539 -0.00000 -2.3804 0.2398 2.8934 3.7544 -88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461 -8.5955 0.9809 7.6146 13.8708 -3.7534 -4.8461 -55.9489 9.1565 54.2389 9.9761 -4.4489 23.2940 -4.6773 -24.6970 -30.0672 -7.7546 -1814.8501 -1306.6908 -746.9282 127.0761 -96.7305 141.9302 -46.6068 12.4529 -30.6348 -465.1852 -403.2800 -380.5600 -4.3984 -15.8617 31.3765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF223 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932108 RMSD=4.676e-09 Dipole=-0.7353003,-0.0786118,-1.2786572 Quadrupole=2.3470974,-0.7142126,-1.6328848,0.2647243,2.1079901,12.4488018 PG=C01 [X(B1F3H18O9)] 0 1.0099419625 -1.3859705066 -0.1876724587 0 0.7204378313 -2.4787708491 0.647613493 0 -0.2115240497 -0.7117851368 -0.5109394191 0 1.8166663466 -0.4566919013 0.5702256427 0 2.4869438683 -2.146503686 -1.3320509064 0 1.804795122 1.3210655571 0.0173157986 0 1.0123424568 0.0277950771 2.3405762225 0 0.5517451143 2.0484408491 -1.3897858339 0 -3.3792500807 -1.4884936574 -0.3217387145 0 0.9147083014 2.4898625344 0.5044132018 0 -1.8726935747 -1.0848925272 -0.2339797099 0 -0.3566842458 -0.3688369247 2.9178106593 0 0.2495650163 -0.637653448 -4.0744214567 0 1.0705965181 -0.8029824911 -2.7413963786 0 -2.0437915255 -1.5382348507 1.920153678 0 -0.7242376813 -2.3110930538 2.0326137577 0 -1.7279812309 2.0986746154 0.3715881529 0 -2.5536859373 0.9245118819 -0.2329559839 0 0.0364967458 1.0646211842 -2.6177446845 0 -1.054376934 1.7617408896 -1.5136382906 0 -0.6432235712 3.2506540603 2.2834404882 0 -0.2615318626 1.7167861728 2.2105726214 0 1.6252825996 -1.7350271086 -1.433909604 0 1.487459359 2.2050866799 -0.2385894391 0 -2.7578937742 -0.9194390259 0.1431158016 0 0.2963934788 0.3676613578 2.8972566211 0 0.6858215663 -0.1459282179 -3.373663032 0 -1.3561809832 -1.7944022767 2.5548163694 0 -2.1608482686 1.7895365947 -0.4515385934 0 -0.2063404512 1.8920133305 -2.0834701327 0 -0.5036041164 2.5264398767 1.6653021296 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0099,-1.386,-.1877;.7204,-2.4788,.6476;-.2115,-.7118,-.5109;1.8167,-.4567,.5702;2.4869,-2.1465,-1.3321;1.8048,1.3211,.0173;1.0123,.0278,2.3406;.5517,2.0484,-1.3898;-3.3792,-1.4885,-.3217;.9147,2.4899,.5044;-1.8727,-1.0849,-.234;-.3567,-.3688,2.9178;.2496,-.6377,-4.0744;1.0706,-.803,-2.7414;-2.0438,-1.5382,1.9202;-.7242,-2.3111,2.0326;-1.728,2.0987,.3716;-2.5537,.9245,-.233;.0365,1.0646,-2.6177;-1.0544,1.7617,-1.5136;-.6432,3.2507,2.2834;-.2615,1.7168,2.2106;1.6253,-1.735,-1.4339;1.4875,2.2051,-.2386;-2.7579,-.9194,.1431;.2964,.3677,2.8973;.6858,-.1459,-3.3737;-1.3562,-1.7944,2.5548;-2.1608,1.7895,-.4515;-.2063,1.892,-2.0835;-.5036,2.5264,1.6653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF223 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.8908338599 31 31 31 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) -0.0349327703 0.000000 1.405606 0.000000 1.432134 2.309337 0.000000 1.445259 2.301415 2.312476 0.000000 2.017312 2.673951 3.164549 2.631234 0.000000 2.828755 4.001483 2.911542 1.861793 3.782876 0.000000 2.896684 3.038783 3.189980 2.003948 4.515553 2.774539 0.000000 3.667452 4.967404 2.995630 3.423063 4.620161 2.019689 4.267407 0.000000 4.392436 4.327555 3.267042 5.371942 5.988818 5.906175 5.354730 5.394752 0.000000 3.938291 4.974491 3.542582 3.082214 5.228806 1.547774 3.072914 1.978531 5.911677 0.000000 2.898686 3.073180 1.724935 3.827892 4.619439 4.401785 4.023661 4.126932 1.562149 4.592789 0.000000 3.542069 3.281129 3.448915 3.200364 5.413653 3.992572 1.537775 5.022336 4.569925 3.951340 3.569986 0.000000 4.030505 5.090093 3.593954 4.905232 3.847478 4.795585 6.494370 3.809683 5.289126 5.584756 4.410555 7.023611 0.000000 2.620126 3.796876 2.574313 3.412239 2.407767 3.558247 5.149760 3.197917 5.111341 4.626274 3.876799 5.852541 1.574288 0.000000 3.713678 3.185111 3.154431 4.230269 5.610204 5.158295 3.459647 5.527816 2.609982 5.194479 2.207959 2.282354 6.481162 5.654207 0.000000 2.965283 2.008340 3.048003 3.468944 4.654003 4.863127 2.929326 5.687397 3.642628 5.298180 2.821341 2.165878 6.406604 5.318552 1.533356 0.000000 4.466738 5.198457 3.313183 4.374229 6.220090 3.634652 3.959145 2.881339 4.009385 2.674786 3.243879 3.801620 5.582578 5.093361 3.965464 4.817941 0.000000 4.247331 4.803917 2.870621 4.653257 6.003923 4.383634 4.488176 3.499310 2.551869 3.876054 2.121664 4.053011 5.005540 4.734124 3.310739 4.353025 1.557537 0.000000 3.585840 4.866823 2.766905 3.955572 4.238988 3.183738 5.158704 1.655677 4.843280 3.542660 3.734669 5.731646 2.250565 2.138363 5.629830 5.796550 3.621983 3.523619 0.000000 3.990950 5.079657 2.798953 4.184115 5.277149 3.273054 4.704558 1.636204 4.170094 2.912042 3.226529 4.966274 3.743657 3.549748 4.864125 5.410441 2.030110 2.142201 1.701479 0.000000 5.507962 6.112431 4.867838 4.767660 7.211036 3.853755 3.623670 4.045474 6.060719 2.484128 5.161973 3.685817 7.505892 6.679681 5.002702 5.567990 2.481720 3.923398 5.409471 4.099234 0.000000 4.122539 4.583645 3.647888 3.425442 5.918556 3.039190 2.119516 3.705941 5.138734 2.211825 4.052293 2.204328 6.730955 5.713650 3.722359 4.058273 2.382892 3.442746 4.881269 3.807935 1.582324 0.000000 1.433036 2.388438 2.296248 2.384812 0.960286 3.387917 4.210698 3.933073 5.132548 4.702308 3.754776 4.973142 3.173189 1.698795 4.974995 4.227160 5.403838 5.096981 3.429830 4.406168 6.619806 5.362587 0.000000 3.623025 4.828271 3.386571 2.801361 4.596843 0.973490 3.408582 1.491761 6.110181 0.980405 4.702618 4.470885 4.932257 3.935263 5.580534 5.517776 3.274553 4.239193 3.011035 2.878061 3.463186 3.048902 4.119743 0.000000 3.810992 3.845104 2.637216 4.617701 5.584812 5.084665 4.465508 4.702319 0.962287 5.024130 0.976297 3.710512 5.187662 4.794926 2.012639 3.105263 3.197175 1.892957 4.400848 3.582671 5.142227 4.178024 4.729104 5.285015 0.000000 3.619553 3.652791 3.610954 2.899286 5.385776 3.387966 0.968496 4.611828 5.226624 3.257568 4.076701 0.984562 7.043944 5.810697 3.172323 2.994164 3.670627 4.269809 5.564938 4.819132 3.093751 1.613367 4.994622 3.824696 4.309361 0.000000 3.434137 4.649088 3.052967 4.114565 3.378539 3.860429 5.726196 2.961250 5.257521 4.694599 4.157555 6.381156 0.960820 0.989714 6.116682 5.991998 4.989147 4.637272 1.567949 3.182324 6.730970 5.962455 2.677773 3.999823 4.982492 6.303956 0.000000 3.645079 2.901401 3.446906 3.974296 5.477346 5.112418 2.996032 5.828165 3.530008 5.264600 2.923623 1.778481 6.918329 5.909487 0.970168 0.969029 4.478925 4.074087 6.071981 5.411983 5.102406 3.693942 4.980219 5.646709 2.923467 2.742770 6.483372 0.000000 4.495262 5.265776 3.171751 4.680830 6.153835 4.020649 4.579168 2.881927 3.499548 3.295959 2.897017 4.389316 4.982632 4.733586 4.088116 5.005000 0.980040 0.974868 3.169586 1.533984 3.452269 3.271014 5.265206 3.678067 2.837010 4.390239 4.515348 4.746607 0.000000 3.977257 5.236553 3.041816 4.080573 4.912029 2.963773 4.953048 1.039404 4.959726 2.882935 3.880633 5.490615 3.251300 3.053922 5.583174 5.905630 2.895757 3.141734 1.014395 1.029973 4.594201 4.297971 4.114875 2.523996 4.401406 5.232975 2.571722 6.035354 2.548294 0.000000 4.585989 5.252247 3.912472 3.934707 6.305863 3.081800 2.999552 3.267385 5.323285 1.833197 4.303882 3.158004 6.597210 5.743009 4.354160 4.856472 1.831878 3.220620 4.557753 3.315687 0.962328 1.005713 5.683078 2.773518 4.390097 2.611136 5.826444 4.493084 2.787562 3.813680 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-1.6616,-.4453;.7593,-2.5475,-.1774;-.3171,-.6422,.5605;-.0151,-1.008,-1.7028;-1.7133,-2.9315,-1.1201;-.8294,.639,-2.0033;1.8102,-.1838,-1.772;-1.8548,1.6561,-.5915;1.0222,-.3186,3.5227;-.2867,2.0621,-1.7277;.5447,-.43,2.0395;2.8602,-.0726,-.654;-3.7939,-.9308,1.4238;-2.793,-1.2801,.26;2.6813,-.676,1.5398;2.4887,-1.8329,.552;.5164,2.5572,.7752;.4236,1.6881,2.0643;-2.6609,.8279,.594;-1.3984,1.9084,.9594;1.7445,3.3957,-1.2116;1.8149,1.8203,-1.082;-1.5981,-2.2656,-.4379;-1.1154,1.5619,-1.8836;1.1551,.0396,2.6396;2.5027,.4048,-1.4374;-3.3682,-.5707,.6413;3.0916,-1.1074,.7738;-.0554,2.361,1.5465;-2.2265,1.7185,.3772;1.2481,2.6315,-.9026; 0.5019165 0.4647232 0.3787714 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= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99321084984 -1012.99321085 1 1.009878006476e+03 -4.643692703224e+03 1.499965584809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT5101S Wed Mar 13 18:46:07 2024 -24.65804 -24.65422 -24.64481 -19.18965 -19.16351 -19.15277 -19.14967 -19.14853 -19.14208 -19.12886 -19.12508 -19.12418 -6.86315 -1.20783 -1.16696 -1.15946 -1.09634 -1.05413 -1.04560 -1.04132 -1.03596 -1.02687 -1.01889 -1.01545 -1.00556 -0.60501 -0.60061 -0.58375 -0.57290 -0.57174 -0.56666 -0.55718 -0.55203 -0.53660 -0.53612 -0.53098 -0.50782 -0.50661 -0.46015 -0.45250 -0.44359 -0.43961 -0.43194 -0.42377 -0.41717 -0.41615 -0.40868 -0.39988 -0.39746 -0.39432 -0.38830 -0.37846 -0.36549 -0.35589 -0.35065 -0.34900 -0.34613 -0.34116 -0.32835 -0.32696 -0.31579 -0.02278 -0.00105 0.00766 0.01756 0.04389 0.04502 0.06687 0.07121 0.08218 0.09022 0.10009 0.11092 0.11282 0.11666 0.12471 0.13059 0.13621 0.14259 0.14644 0.15011 0.15480 0.16301 0.16776 0.17348 0.17944 0.18568 0.19072 0.19903 0.20045 0.20526 0.21077 0.21228 0.22003 0.22125 0.22294 0.22578 0.23007 0.23565 0.24495 0.24956 0.25402 0.26055 0.26307 0.26608 0.26937 0.27587 0.27806 0.28191 0.28713 0.28988 0.29752 0.30502 0.31513 0.31868 0.33073 0.33446 0.33957 0.34481 0.36333 0.38450 0.39007 0.40222 0.41256 0.42142 0.42839 0.43137 0.44946 0.46260 0.47809 0.48248 0.48810 0.49583 0.50554 0.51222 0.51613 0.51930 0.53108 0.54212 0.54701 0.55630 0.56115 0.57173 0.58159 0.58987 0.59718 0.60627 0.61688 0.62314 0.62989 0.63269 0.63824 0.64534 0.65225 0.66269 0.68675 0.76891 0.91877 0.92542 0.94257 0.95256 0.95290 0.96739 0.96905 0.97381 0.98720 0.99157 1.00361 1.01054 1.01588 1.02578 1.03373 1.04267 1.04919 1.05712 1.06181 1.06519 1.07205 1.07808 1.08534 1.09943 1.10328 1.10599 1.11913 1.14156 1.17991 1.21068 1.22376 1.22876 1.25807 1.28070 1.28624 1.29159 1.30327 1.31540 1.32486 1.32890 1.33677 1.34348 1.35269 1.36088 1.37697 1.38852 1.39866 1.40982 1.41158 1.41553 1.42758 1.43555 1.44989 1.46406 1.46818 1.47747 1.49373 1.50631 1.51611 1.52494 1.53551 1.54299 1.55954 1.56720 1.57852 1.59082 1.59934 1.61147 1.63136 1.63565 1.66319 1.68130 1.69122 1.69970 1.71727 1.72415 1.74909 1.75638 1.76959 1.77462 1.80058 1.80412 1.81240 1.83263 1.88362 1.97934 2.00650 2.01934 2.02384 2.04163 2.07270 2.10882 2.13472 2.14092 2.17192 2.19834 2.22039 2.23150 2.23612 2.24641 2.26677 2.27273 2.31549 2.32081 2.35060 2.38578 2.40004 2.40340 2.42475 2.43279 2.47162 2.50015 2.52965 2.61143 2.61951 2.64386 2.66317 2.67555 2.69000 2.69841 2.71388 2.72600 2.74487 2.75262 2.81037 2.83015 2.83661 2.88275 3.04898 3.05678 3.06802 3.09338 3.10987 3.11902 3.12174 3.13932 3.14770 3.15001 3.15776 3.16526 3.17394 3.17484 3.18027 3.20027 3.22515 3.26316 3.27770 3.29263 3.30341 3.32155 3.33025 3.34232 3.34514 3.35229 3.51634 3.54880 3.65945 3.67499 3.68595 3.70459 3.72168 3.73343 3.76002 3.78387 3.79646 3.81144 3.81948 3.82862 3.83979 3.84574 3.85661 3.86732 3.87687 3.88919 3.89944 3.90425 3.90884 3.91979 3.92668 3.93967 3.94769 3.97549 4.09026 4.20148 4.23445 4.35442 4.64099 4.68707 4.95095 4.97650 4.99380 5.00366 5.02189 5.02942 5.03163 5.04878 5.14417 5.29272 5.33463 5.34767 5.37090 5.40239 5.41614 5.43151 5.48181 5.56256 5.62806 5.63715 5.64585 5.65509 5.66299 5.67298 5.69803 5.71933 5.74020 6.33437 6.39761 6.41840 6.46608 6.50298 6.54061 6.57821 6.64657 6.70719 14.55281 49.85510 49.86702 49.88894 49.90242 49.91677 49.92392 49.93354 49.94503 49.95375 66.84072 66.85649 66.85888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.938360 -0.415478 -0.417837 -0.426567 0.280953 0.288571 0.283293 0.450361 0.288412 0.343223 0.283530 0.401449 0.287238 0.406304 0.338829 0.291442 0.360325 0.364351 0.517101 0.467414 0.313835 0.434574 -0.732286 -0.584198 -0.635109 -0.671450 -0.690105 -0.628558 -0.656165 -0.691274 -0.790539 -0.00000 -2.3804 0.2398 2.8934 3.7544 -88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461 -8.5955 0.9809 7.6146 13.8708 -3.7534 -4.8461 -55.9489 9.1565 54.2389 9.9761 -4.4489 23.2940 -4.6773 -24.6970 -30.0672 -7.7546 -1814.8501 -1306.6908 -746.9282 127.0761 -96.7305 141.9302 -46.6068 12.4529 -30.6348 -465.1852 -403.2800 -380.5600 -4.3984 -15.8617 31.3765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF223 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932108 RMSD=4.676e-09 Dipole=-0.7353003,-0.0786118,-1.2786572 Quadrupole=2.3470974,-0.7142126,-1.6328848,0.2647243,2.1079901,12.4488018 PG=C01 [X(B1F3H18O9)] 0 1.0099419625 -1.3859705066 -0.1876724587 0 0.7204378313 -2.4787708491 0.647613493 0 -0.2115240497 -0.7117851368 -0.5109394191 0 1.8166663466 -0.4566919013 0.5702256427 0 2.4869438683 -2.146503686 -1.3320509064 0 1.804795122 1.3210655571 0.0173157986 0 1.0123424568 0.0277950771 2.3405762225 0 0.5517451143 2.0484408491 -1.3897858339 0 -3.3792500807 -1.4884936574 -0.3217387145 0 0.9147083014 2.4898625344 0.5044132018 0 -1.8726935747 -1.0848925272 -0.2339797099 0 -0.3566842458 -0.3688369247 2.9178106593 0 0.2495650163 -0.637653448 -4.0744214567 0 1.0705965181 -0.8029824911 -2.7413963786 0 -2.0437915255 -1.5382348507 1.920153678 0 -0.7242376813 -2.3110930538 2.0326137577 0 -1.7279812309 2.0986746154 0.3715881529 0 -2.5536859373 0.9245118819 -0.2329559839 0 0.0364967458 1.0646211842 -2.6177446845 0 -1.054376934 1.7617408896 -1.5136382906 0 -0.6432235712 3.2506540603 2.2834404882 0 -0.2615318626 1.7167861728 2.2105726214 0 1.6252825996 -1.7350271086 -1.433909604 0 1.487459359 2.2050866799 -0.2385894391 0 -2.7578937742 -0.9194390259 0.1431158016 0 0.2963934788 0.3676613578 2.8972566211 0 0.6858215663 -0.1459282179 -3.373663032 0 -1.3561809832 -1.7944022767 2.5548163694 0 -2.1608482686 1.7895365947 -0.4515385934 0 -0.2063404512 1.8920133305 -2.0834701327 0 -0.5036041164 2.5264398767 1.6653021296 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0099,-1.386,-.1877;.7204,-2.4788,.6476;-.2115,-.7118,-.5109;1.8167,-.4567,.5702;2.4869,-2.1465,-1.3321;1.8048,1.3211,.0173;1.0123,.0278,2.3406;.5517,2.0484,-1.3898;-3.3792,-1.4885,-.3217;.9147,2.4899,.5044;-1.8727,-1.0849,-.234;-.3567,-.3688,2.9178;.2496,-.6377,-4.0744;1.0706,-.803,-2.7414;-2.0438,-1.5382,1.9202;-.7242,-2.3111,2.0326;-1.728,2.0987,.3716;-2.5537,.9245,-.233;.0365,1.0646,-2.6177;-1.0544,1.7617,-1.5136;-.6432,3.2507,2.2834;-.2615,1.7168,2.2106;1.6253,-1.735,-1.4339;1.4875,2.2051,-.2386;-2.7579,-.9194,.1431;.2964,.3677,2.8973;.6858,-.1459,-3.3737;-1.3562,-1.7944,2.5548;-2.1608,1.7895,-.4515;-.2063,1.892,-2.0835;-.5036,2.5264,1.6653; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF223 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1120.8908338599 31 31 31 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) -0.0349327703 0.000000 1.405606 0.000000 1.432134 2.309337 0.000000 1.445259 2.301415 2.312476 0.000000 2.017312 2.673951 3.164549 2.631234 0.000000 2.828755 4.001483 2.911542 1.861793 3.782876 0.000000 2.896684 3.038783 3.189980 2.003948 4.515553 2.774539 0.000000 3.667452 4.967404 2.995630 3.423063 4.620161 2.019689 4.267407 0.000000 4.392436 4.327555 3.267042 5.371942 5.988818 5.906175 5.354730 5.394752 0.000000 3.938291 4.974491 3.542582 3.082214 5.228806 1.547774 3.072914 1.978531 5.911677 0.000000 2.898686 3.073180 1.724935 3.827892 4.619439 4.401785 4.023661 4.126932 1.562149 4.592789 0.000000 3.542069 3.281129 3.448915 3.200364 5.413653 3.992572 1.537775 5.022336 4.569925 3.951340 3.569986 0.000000 4.030505 5.090093 3.593954 4.905232 3.847478 4.795585 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4.465508 4.702319 0.962287 5.024130 0.976297 3.710512 5.187662 4.794926 2.012639 3.105263 3.197175 1.892957 4.400848 3.582671 5.142227 4.178024 4.729104 5.285015 0.000000 3.619553 3.652791 3.610954 2.899286 5.385776 3.387966 0.968496 4.611828 5.226624 3.257568 4.076701 0.984562 7.043944 5.810697 3.172323 2.994164 3.670627 4.269809 5.564938 4.819132 3.093751 1.613367 4.994622 3.824696 4.309361 0.000000 3.434137 4.649088 3.052967 4.114565 3.378539 3.860429 5.726196 2.961250 5.257521 4.694599 4.157555 6.381156 0.960820 0.989714 6.116682 5.991998 4.989147 4.637272 1.567949 3.182324 6.730970 5.962455 2.677773 3.999823 4.982492 6.303956 0.000000 3.645079 2.901401 3.446906 3.974296 5.477346 5.112418 2.996032 5.828165 3.530008 5.264600 2.923623 1.778481 6.918329 5.909487 0.970168 0.969029 4.478925 4.074087 6.071981 5.411983 5.102406 3.693942 4.980219 5.646709 2.923467 2.742770 6.483372 0.000000 4.495262 5.265776 3.171751 4.680830 6.153835 4.020649 4.579168 2.881927 3.499548 3.295959 2.897017 4.389316 4.982632 4.733586 4.088116 5.005000 0.980040 0.974868 3.169586 1.533984 3.452269 3.271014 5.265206 3.678067 2.837010 4.390239 4.515348 4.746607 0.000000 3.977257 5.236553 3.041816 4.080573 4.912029 2.963773 4.953048 1.039404 4.959726 2.882935 3.880633 5.490615 3.251300 3.053922 5.583174 5.905630 2.895757 3.141734 1.014395 1.029973 4.594201 4.297971 4.114875 2.523996 4.401406 5.232975 2.571722 6.035354 2.548294 0.000000 4.585989 5.252247 3.912472 3.934707 6.305863 3.081800 2.999552 3.267385 5.323285 1.833197 4.303882 3.158004 6.597210 5.743009 4.354160 4.856472 1.831878 3.220620 4.557753 3.315687 0.962328 1.005713 5.683078 2.773518 4.390097 2.611136 5.826444 4.493084 2.787562 3.813680 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2986,-1.6616,-.4453;.7593,-2.5475,-.1774;-.3171,-.6422,.5605;-.0151,-1.008,-1.7028;-1.7133,-2.9315,-1.1201;-.8294,.639,-2.0033;1.8102,-.1838,-1.772;-1.8548,1.6561,-.5915;1.0222,-.3186,3.5227;-.2867,2.0621,-1.7277;.5447,-.43,2.0395;2.8602,-.0726,-.654;-3.7939,-.9308,1.4238;-2.793,-1.2801,.26;2.6813,-.676,1.5398;2.4887,-1.8329,.552;.5164,2.5572,.7752;.4236,1.6881,2.0643;-2.6609,.8279,.594;-1.3984,1.9084,.9594;1.7445,3.3957,-1.2116;1.8149,1.8203,-1.082;-1.5981,-2.2656,-.4379;-1.1154,1.5619,-1.8836;1.1551,.0396,2.6396;2.5027,.4048,-1.4374;-3.3682,-.5707,.6413;3.0916,-1.1074,.7738;-.0554,2.361,1.5465;-2.2265,1.7185,.3772;1.2481,2.6315,-.9026; 0.5019165 0.4647232 0.3787714 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= 669 RedAO= T EigKep= 3.96D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00048119169 -1013.04280649304 -0.042325301350 -1013.04302871407 -0.000222221026 -1013.04334515797 -0.000316443904 -1013.04336164906 -0.000016491087 -1013.04336301525 -0.000001366193 -1013.04336310770 -0.000000092451 -1013.04336312315 -0.000000015454 -1013.04336312336 -0.000000000203 -1013.04336312341 -0.000000000051 -1013.04336312 10 1.009728016540e+03 -4.643991681578e+03 1.500364400825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. 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14.43463 14.43581 14.44267 14.45103 14.46038 14.46245 14.46844 14.47226 14.47928 14.48643 14.49522 14.49916 14.52440 14.54096 14.65146 14.65744 14.66743 14.67300 14.68070 14.68352 14.69133 14.69545 14.82363 14.86005 14.99014 15.01663 15.03011 15.03809 15.05056 15.05553 15.08226 15.09547 16.05825 19.35229 19.36874 19.37373 19.39331 19.39921 19.41655 19.44329 19.47030 19.50012 19.51855 19.54660 19.56927 19.59299 19.65416 19.66932 49.98476 49.99203 50.02304 50.03334 50.03644 50.05472 50.06606 50.08152 50.17902 66.99170 67.06629 67.08099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.168940 -0.444393 -0.361364 -0.444514 0.225582 0.309253 0.273371 0.567436 0.244137 0.356484 0.378634 0.403421 0.231293 0.458951 0.324486 0.285980 0.364764 0.356954 0.565902 0.561985 0.271712 0.529536 -0.937141 -0.674294 -0.671822 -0.701462 -0.698095 -0.612641 -0.695469 -0.838220 -0.799405 -0.00000 -2.3568 0.5388 2.7600 3.6691 -86.6579 -78.1958 -71.7942 13.0558 -3.5036 -4.4691 -7.7752 0.6868 7.0884 13.0558 -3.5036 -4.4691 -53.2617 10.9549 52.7140 8.9990 -3.2511 22.4697 -4.4692 -22.9356 -29.2920 -7.4293 -1781.7249 -1298.9027 -744.0737 118.0089 -93.8748 135.4502 -43.6687 14.0707 -28.2383 -463.4941 -399.8009 -377.5375 -4.9725 -16.1151 30.3714 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-067 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF223 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433631 RMSD=3.067e-09 Dipole=-0.7305759,0.0457582,-1.2441733 Quadrupole=2.2214816,-0.8613769,-1.3601046,0.2564312,1.8870845,11.635254 PG=C01 [X(B1F3H18O9)] 0 1.0099419625 -1.3859705066 -0.1876724587 0 0.7204378313 -2.4787708491 0.647613493 0 -0.2115240497 -0.7117851368 -0.5109394191 0 1.8166663466 -0.4566919013 0.5702256427 0 2.4869438683 -2.146503686 -1.3320509064 0 1.804795122 1.3210655571 0.0173157986 0 1.0123424568 0.0277950771 2.3405762225 0 0.5517451143 2.0484408491 -1.3897858339 0 -3.3792500807 -1.4884936574 -0.3217387145 0 0.9147083014 2.4898625344 0.5044132018 0 -1.8726935747 -1.0848925272 -0.2339797099 0 -0.3566842458 -0.3688369247 2.9178106593 0 0.2495650163 -0.637653448 -4.0744214567 0 1.0705965181 -0.8029824911 -2.7413963786 0 -2.0437915255 -1.5382348507 1.920153678 0 -0.7242376813 -2.3110930538 2.0326137577 0 -1.7279812309 2.0986746154 0.3715881529 0 -2.5536859373 0.9245118819 -0.2329559839 0 0.0364967458 1.0646211842 -2.6177446845 0 -1.054376934 1.7617408896 -1.5136382906 0 -0.6432235712 3.2506540603 2.2834404882 0 -0.2615318626 1.7167861728 2.2105726214 0 1.6252825996 -1.7350271086 -1.433909604 0 1.487459359 2.2050866799 -0.2385894391 0 -2.7578937742 -0.9194390259 0.1431158016 0 0.2963934788 0.3676613578 2.8972566211 0 0.6858215663 -0.1459282179 -3.373663032 0 -1.3561809832 -1.7944022767 2.5548163694 0 -2.1608482686 1.7895365947 -0.4515385934 0 -0.2063404512 1.8920133305 -2.0834701327 0 -0.5036041164 2.5264398767 1.6653021296