Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-BF3 CONF6 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3511,-1.3147,-.8516;1.0056,-1.0787,.4973;2.6396,-.813,-1.0599;1.2468,-2.6485,-1.1441;.4195,-.5643,-1.7602;.2269,.457,-1.5813;-.4473,-1.0499,-1.9698;1.6174,3.4228,1.074;3.2524,.4041,.1641;-.1406,2.0626,1.9583;-1.7897,-1.7933,-2.131;-2.3709,-1.5369,-1.3815;-.1105,1.8105,-1.3207;.4375,2.1505,-.5925;-1.6037,-2.7302,-2.0325;-1.0437,1.8906,-1;3.3497,.9281,.9764;3.2893,.2718,1.6752;1.2738,2.5272,1.0463;2.0653,1.9206,1.0508;-.994,1.7831,2.353;-1.0615,2.2151,3.2059;-1.4277,-.9612,1.9828;-.5953,-1.2382,1.5782;-1.2769,-.0317,2.2325;-3.1421,-.8881,.0294;-2.5248,-.9742,.8127;-3.9988,-1.2198,.3047;-2.5342,1.9135,-.1681;-2.2617,2.0289,.7516;-2.9089,1.0193,-.2048; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212014/Gau-26327.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212014/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF6/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R32 1 1 1 1 3 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 29 29 2 3 4 5 9 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 27 27 28 30 31 1.4123 1.3983 1.3694 1.5022 1.8316 1.0545 1.0155 1.4191 1.5429 0.9596 0.9716 1.7459 0.981 0.9825 0.9603 1.7338 0.9727 0.99 1.878 1.7071 0.9605 1.6249 0.9972 0.9585 1.8406 0.966 0.9743 1.6041 1.001 0.9591 0.9661 0.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 22 24 24 25 12 12 27 16 16 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 25 25 27 27 27 28 28 30 31 31 107.9221 110.3747 110.0271 112.8204 107.5837 108.0661 116.5643 119.6339 114.5341 110.017 161.9144 108.0061 106.9115 106.9147 109.6968 111.1458 105.0796 103.5016 106.7662 109.5282 121.5603 111.83 106.4611 92.3871 118.6032 103.6126 106.9113 112.847 119.4632 104.3325 106.3459 107.4891 109.2885 120.1012 107.243 102.6654 107.8419 104.772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 5 5 19 11 13 13 17 21 23 5 5 19 11 13 13 17 21 23 6 7 10 12 14 16 20 25 27 6 7 10 12 14 16 20 25 27 13 11 21 26 19 29 19 23 26 13 11 21 26 19 29 19 23 26 9 4 2 2 1 7 2 1 1 9 4 2 2 1 7 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.3335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4783 177.339 170.5206 173.8746 178.4274 179.2796 172.2547 175.4889 182.4368 173.9391 187.4644 174.363 191.7312 168.5253 182.9405 188.3899 186.0271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 14 14 20 20 10 10 22 22 24 24 25 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 23 23 23 23 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 17 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 26 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 20 27 28 27 28 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 22 25 22 25 24 27 24 27 12 28 12 28 -18.9256 -141.1391 99.764 48.8011 -85.0309 -68.5278 157.6403 169.3772 35.5453 18.1648 85.4939 -28.1886 -50.0871 -163.7697 6.7675 -108.5643 141.1645 25.8327 45.6786 -69.8761 -47.794 -173.0357 64.8899 -60.3518 142.835 -92.5145 26.5954 -101.637 23.0135 142.1234 100.4675 -8.2187 -14.6296 -123.3158 -121.7682 95.3442 -4.3804 126.9168 -15.9707 -115.6954 -38.1423 -174.2341 -154.0724 69.8358 100.4677 -35.6241 5.2929 -104.4893 -123.4564 126.7615 6.9047 140.6906 116.8706 -109.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1091.6749309827 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= 1.79D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 46 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00055 0.00144 0.00275 0.00332 0.00350 0.00484 0.00533 0.00713 0.00881 0.00963 0.01106 0.01277 0.01358 0.01675 0.01692 0.01947 0.01974 0.02335 0.02471 0.02670 0.02852 0.03201 0.03457 0.03795 0.04070 0.04311 0.04571 0.04956 0.04976 0.05076 0.05630 0.05966 0.06095 0.06444 0.06759 0.06809 0.07008 0.07256 0.07514 0.07763 0.08098 0.08595 0.08792 0.09001 0.09489 0.09595 0.10117 0.10440 0.10975 0.11055 0.11447 0.12018 0.12356 0.12748 0.13420 0.14433 0.16542 0.17288 0.18540 0.19355 0.20699 0.28780 0.34154 0.37282 0.42893 0.43862 0.45646 0.46976 0.47335 0.47691 0.49485 0.50384 0.51042 0.51546 0.52755 0.53796 0.54127 0.54326 0.55412 0.55480 0.55687 0.55782 0.57899 0.58947 0.79502 0.98285 -8.35259035e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.69913 2.65368 2.59499 2.84554 3.39217 1.96382 1.90553 2.78774 2.99550 1.81935 1.84372 3.34326 1.85919 1.85772 1.81947 3.33512 1.84172 1.86747 3.55685 3.29391 1.82014 3.13101 1.88498 1.81806 3.54045 1.83640 1.84199 3.10435 1.88945 1.81814 1.83482 1.83813 1.87847 1.93335 1.90372 1.98810 1.87411 1.88402 1.99803 2.03977 1.97245 1.92442 2.90917 1.94980 1.93915 1.87072 1.95882 1.92809 1.83884 1.81790 1.87546 1.98059 2.13161 2.00142 1.85933 1.58545 2.01984 1.83615 1.86521 1.94383 2.10386 1.82700 1.88774 1.92858 1.86912 2.12174 1.87647 1.77773 1.95204 1.83659 3.17565 3.11675 3.00817 2.95940 3.05029 3.09743 3.08237 3.02725 3.00635 3.18564 3.06333 3.27501 3.01387 3.32787 2.93720 3.20189 3.32441 3.28416 -0.15391 -2.30461 1.89349 0.90457 -1.35682 -1.12627 2.89553 3.00643 0.74505 -0.24739 1.48472 -0.58509 -0.80231 -2.87212 0.12195 -1.91609 2.38622 0.34818 1.21035 -0.89570 -0.82129 -2.99942 1.26955 -0.90859 2.39488 -1.69766 0.32629 -1.85990 0.33075 2.35470 1.79609 -0.12274 -0.25917 -2.17799 -2.07073 1.74243 0.04841 2.22610 -0.24393 -1.93795 -0.61557 -2.98381 -2.68330 1.23164 1.75780 -0.61044 -0.00871 -1.97888 -2.25847 2.05454 0.12337 2.47286 2.07433 -1.85936 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00002 0.00002 -0.00003 0.00003 -0.00035 0.00003 -0.00002 -0.00008 0.00010 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00000 -0.00016 -0.00005 -0.00001 -0.00000 -0.00002 0.00000 0.00008 0.00000 -0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00025 0.00002 0.00024 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00015 0.00036 0.00007 0.00001 0.00002 0.00001 0.00003 -0.00021 -0.00002 0.00005 -0.00007 0.00000 -0.00008 -0.00021 0.00006 -0.00012 -0.00002 0.00007 -0.00008 -0.00002 0.00004 0.00006 -0.00003 0.00011 0.00013 0.00012 -0.00003 0.00016 -0.00005 0.00007 -0.00007 0.00007 -0.00013 -0.00015 -0.00011 0.00008 -0.00013 0.00001 -0.00038 -0.00041 -0.00040 -0.00014 -0.00010 -0.00011 -0.00008 -0.00010 -0.00006 0.00106 -0.00030 -0.00047 -0.00027 -0.00044 0.00000 0.00005 -0.00007 -0.00002 -0.00011 -0.00062 0.00005 0.00005 0.00043 0.00043 -0.00007 0.00003 0.00007 0.00000 0.00010 0.00014 0.00007 0.00009 0.00007 0.00009 -0.00014 -0.00035 -0.00024 -0.00044 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1.85934 1.58543 2.02007 1.83579 1.86524 1.94400 2.10364 1.82705 1.88764 1.92827 1.86925 2.12157 1.87643 1.77772 1.95183 1.83658 3.17574 3.11688 3.00757 2.95928 3.05059 3.09751 3.08218 3.02749 3.00649 3.18565 3.06324 3.27509 3.01376 3.32768 2.93729 3.20195 3.32426 3.28428 -0.15425 -2.30496 1.89317 0.90466 -1.35675 -1.12615 2.89562 3.00661 0.74520 -0.24680 1.48458 -0.58558 -0.80240 -2.87255 0.12182 -1.91618 2.38609 0.34808 1.21078 -0.89629 -0.82121 -2.99930 1.27012 -0.90796 2.39461 -1.69788 0.32630 -1.86009 0.33060 2.35478 1.79635 -0.12240 -0.25891 -2.17767 -2.07054 1.74220 0.04839 2.22575 -0.24469 -1.93850 -0.61586 -2.98394 -2.68355 1.23156 1.75799 -0.61008 -0.00907 -1.97911 -2.25884 2.05431 0.12347 2.47287 2.07431 -1.85948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001370 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.080070e-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 R32 1 1 1 1 3 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 29 29 2 3 4 5 9 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 27 27 28 30 31 1.4283 1.4043 1.3732 1.5058 1.7951 1.0392 1.0084 1.4752 1.5852 0.9628 0.9757 1.7692 0.9838 0.9831 0.9628 1.7649 0.9746 0.9882 1.8822 1.7431 0.9632 1.6569 0.9975 0.9621 1.8735 0.9718 0.9747 1.6428 0.9999 0.9621 0.9709 0.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 22 24 24 25 12 12 27 16 16 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 25 25 27 27 27 28 28 30 31 31 107.6285 110.7725 109.075 113.9095 107.3785 107.9462 114.4788 116.8702 113.0129 110.2614 166.6833 111.7153 111.1053 107.1846 112.2322 110.4716 105.3575 104.1578 107.4558 113.4794 122.1324 114.673 106.5315 90.8394 115.7284 105.2034 106.8688 111.3731 120.542 104.6795 108.1593 110.4997 107.0927 121.5668 107.514 101.8562 111.8435 105.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 5 5 19 11 13 13 17 21 23 5 5 19 11 13 13 17 21 6 7 10 12 14 16 20 25 27 6 7 10 12 14 16 20 25 13 11 21 26 19 29 19 23 26 13 11 21 26 19 29 19 23 9 4 2 2 1 7 2 1 1 9 4 2 2 1 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.9512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5768 172.3553 169.5612 174.7686 177.4697 176.6069 173.4484 172.2514 182.5239 175.5159 187.6444 172.6818 190.6726 168.2891 183.4545 190.4748 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 14 14 20 20 10 10 22 22 24 24 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 23 23 23 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 17 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 20 27 28 27 28 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 22 25 22 25 24 27 24 27 12 28 12 -8.8181 -132.0441 108.4891 51.8279 -77.7398 -64.5307 165.9016 172.2557 42.688 -14.1745 85.0679 -33.5233 -45.9691 -164.5604 6.9873 -109.7838 136.7201 19.9491 69.3479 -51.3197 -47.0562 -171.8542 72.7398 -52.0581 137.2165 -97.2687 18.695 -106.5644 18.9504 134.9142 102.9081 -7.0323 -14.8491 -124.7895 -118.6439 99.8339 2.7738 127.5461 -13.9762 -111.0363 -35.2694 -170.9597 -153.7417 70.5679 100.7145 -34.9759 -0.499 -113.3815 -129.4009 117.7166 7.0684 141.6843 118.8506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333246036 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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3.044208 3.078954 0.000000 4.346859 3.569831 5.566050 4.756640 4.047698 4.003111 3.537164 6.194874 5.902934 4.173114 3.133261 2.269751 4.316037 4.597819 3.518485 3.738398 6.086412 5.889489 5.293078 5.482735 3.612675 4.319938 1.642753 2.153615 2.184099 0.999856 0.000000 5.605860 5.035228 6.891855 5.829677 5.069921 5.058328 4.339031 7.519652 7.400545 5.479819 3.389673 2.412098 5.320998 5.771013 3.733984 4.604427 7.629866 7.464394 6.665645 6.954308 4.818766 5.428940 3.147792 3.707932 3.628513 0.962118 1.582523 0.000000 5.103296 4.636223 5.862581 6.055552 4.204178 3.474172 4.047331 4.721537 5.952023 3.197332 4.247810 3.676325 2.718827 3.050614 5.106673 1.743060 6.027705 6.250041 4.106554 4.774293 2.883642 3.613878 3.611011 3.932633 3.215352 2.880064 3.000778 3.524499 0.000000 5.192168 4.483595 5.891248 6.206840 4.543234 3.809859 4.494567 4.271237 5.713156 2.424212 4.794622 4.169548 3.017496 3.047987 5.575286 2.162504 5.644853 5.790714 3.644173 4.334070 1.966999 2.650604 3.183587 3.604132 2.581708 3.139356 2.968184 3.735293 0.970942 0.000000 4.962288 4.489450 5.919333 5.732714 4.085103 3.564536 3.714716 5.449583 6.192200 3.734702 3.596848 2.893814 3.199026 3.642073 4.406482 2.290431 6.345441 6.464167 4.732449 5.270540 3.289074 4.037175 3.216341 3.602912 3.067272 1.945410 2.236201 2.575129 0.972698 1.544353 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5813,-1.3621,.0841;1.0084,-.495,1.0639;2.7836,-.7796,-.3485;1.7267,-2.6329,.5837;.6625,-1.4341,-1.1067;.3568,-.5306,-1.5194;-.1325,-2.0357,-.9554;1.2204,3.6857,-1.0636;3.0563,.892,.2462;-.608,2.9206,.3294;-1.4013,-2.9216,-.6117;-2.102,-2.3958,-.1657;-.1527,.7364,-2.0773;.2739,1.5146,-1.6745;-1.169,-3.6452,-.0206;-1.1165,.8367,-1.8835;2.985,1.7892,.6229;2.8573,1.6393,1.5657;.9072,2.9119,-.5839;1.6978,2.5341,-.1074;-1.472,2.7561,.7703;-1.7304,3.58,1.1945;-1.4601,.2337,2.0641;-.5727,-.1082,1.8644;-1.4498,1.1526,1.7391;-3.1194,-1.1518,.5636;-2.5539,-.6606,1.2258;-3.9496,-1.3707,.9978;-2.7099,1.0738,-1.2179;-2.5412,1.7348,-.527;-3.0258,.2847,-.745; 0.4888591 0.4458242 0.3097147 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= 1.76D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.15471992e+00 1.94396539e+00 1.09654242e+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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000340227 0.000970974 -0.004000948 -0.004587412 0.003340133 0.008246377 0.005914138 0.004444238 -0.000542861 -0.002202988 -0.007102569 -0.002601222 -0.001964948 0.001120917 -0.001712217 0.001290242 -0.004523391 -0.000105159 0.003435382 0.001173339 0.001277312 0.001286498 0.003102150 0.000527517 -0.000064459 -0.002983739 -0.003314270 0.002663206 0.001235975 -0.000265684 -0.000341539 0.001196204 -0.001798690 -0.001481843 -0.000408661 0.001025044 -0.000098568 0.002379117 -0.001242294 0.000883270 0.001164779 0.002035951 -0.000035479 -0.003502247 -0.000131438 -0.000141360 0.000709426 -0.000185683 -0.000014931 0.002134452 0.000179315 0.000625086 -0.002343385 0.002672697 -0.003083786 -0.000846775 -0.001754964 0.001765787 -0.000100770 0.000561609 -0.003762987 -0.002241537 -0.003226397 -0.000181501 0.001672541 0.003181017 -0.002254498 -0.000686134 0.000424077 0.005146514 -0.001031989 -0.001706126 0.001130235 0.002103722 0.000966842 0.000572277 0.002377575 -0.002845613 -0.000262867 -0.000822303 0.001634016 -0.003037767 -0.001140307 0.000796257 0.000293755 0.001636157 -0.002561953 0.000924555 0.000103942 0.004353700 -0.002073784 -0.003131831 0.000113789 0.008246377 0.002422327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99547484038 -1012.99547526556 -0.000000425182 -1012.99547525303 0.000000012536 -1012.99547528003 -0.000000027004 -1012.99547528004 -0.000000000009 -1012.99547528011 -0.000000000064 -1012.99547528 6 1.009881075345e+03 -4.577489116791e+03 1.466856607625e+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) PT34877.100S Thu Sep 29 20:46:28 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.958531 -0.431409 -0.392991 -0.369757 -0.913082 0.560803 0.535454 0.295818 0.301562 0.396914 -0.678088 0.423924 -0.707660 0.351526 0.279151 0.396894 -0.555347 0.253829 -0.792988 0.470394 -0.727830 0.309099 -0.592348 0.285078 0.360893 -0.775882 0.409952 0.307282 -0.619087 0.307752 0.351616 -0.00000 -24.65122 -24.65040 -24.63801 -19.16693 -19.16439 -19.16373 -19.15384 -19.15073 -19.15036 -19.13429 -19.13239 -19.12725 -6.86793 -1.20576 -1.16295 -1.15921 -1.06961 -1.06001 -1.05033 -1.04699 -1.03585 -1.03493 -1.02502 -1.01966 -1.01054 -0.59592 -0.59180 -0.58112 -0.57445 -0.57268 -0.56213 -0.56028 -0.55453 -0.54527 -0.53991 -0.52818 -0.50754 -0.49762 -0.46855 -0.45266 -0.44272 -0.43786 -0.43294 -0.42104 -0.41574 -0.40976 -0.40505 -0.39807 -0.39542 -0.38847 -0.38008 -0.37405 -0.36896 -0.36178 -0.35815 -0.35042 -0.34565 -0.34429 -0.33683 -0.33244 -0.32062 -0.02461 -0.00337 0.01164 0.02572 0.03018 0.04707 0.06136 0.06592 0.07610 0.09016 0.09076 0.10159 0.11237 0.11459 0.11979 0.12288 0.12668 0.13777 0.14961 0.15079 0.15992 0.16210 0.16443 0.16996 0.17908 0.18253 0.18884 0.19509 0.20203 0.20406 0.20936 0.21508 0.21818 0.22498 0.23039 0.23262 0.23358 0.24056 0.24497 0.24626 0.25119 0.25523 0.25898 0.26779 0.27131 0.27451 0.28115 0.28324 0.28683 0.29760 0.30961 0.31212 0.31553 0.31763 0.32994 0.33508 0.33915 0.35427 0.36296 0.36794 0.36962 0.38628 0.39472 0.39885 0.41284 0.42127 0.43097 0.44015 0.45271 0.47040 0.48120 0.48331 0.49481 0.50116 0.50595 0.51953 0.53238 0.53405 0.54443 0.55283 0.56491 0.57673 0.58346 0.58530 0.59082 0.60913 0.61219 0.62396 0.63024 0.63582 0.64722 0.65643 0.68337 0.68594 0.69668 0.78058 0.92312 0.93268 0.94176 0.94931 0.95821 0.96266 0.96673 0.98002 0.99770 1.00809 1.01004 1.01217 1.02528 1.03117 1.03623 1.04507 1.05519 1.05975 1.06038 1.06819 1.07549 1.07864 1.08607 1.09362 1.10549 1.11853 1.12215 1.12992 1.18513 1.20739 1.24113 1.24600 1.25555 1.26145 1.26340 1.28075 1.29566 1.29691 1.31776 1.32262 1.33086 1.33707 1.33938 1.35268 1.36241 1.37025 1.38158 1.38917 1.39410 1.40474 1.41729 1.43493 1.44532 1.45228 1.46673 1.47420 1.47928 1.48441 1.48559 1.49173 1.50495 1.52776 1.53920 1.54594 1.56099 1.56632 1.57768 1.59458 1.60468 1.61716 1.63761 1.64697 1.66757 1.68620 1.69264 1.70187 1.71963 1.73255 1.74498 1.76075 1.77749 1.79049 1.81008 1.86406 1.86892 1.95642 1.99080 1.99919 2.00918 2.01736 2.02108 2.02802 2.07940 2.11237 2.14512 2.21356 2.22458 2.23573 2.25424 2.26457 2.28830 2.29231 2.32354 2.32475 2.35415 2.35712 2.37993 2.40053 2.41138 2.45791 2.48701 2.50971 2.54352 2.56120 2.57388 2.62645 2.64322 2.65281 2.67958 2.68113 2.69713 2.73230 2.77659 2.78762 2.79512 2.82942 2.86323 2.89069 3.04760 3.06193 3.07395 3.09326 3.09837 3.10360 3.10934 3.11705 3.12485 3.13229 3.14904 3.15789 3.16741 3.17027 3.19110 3.21301 3.23725 3.26896 3.27643 3.28314 3.29278 3.29956 3.30375 3.32924 3.33449 3.34443 3.45375 3.64645 3.65419 3.66102 3.69130 3.69608 3.72464 3.73094 3.75553 3.78110 3.78428 3.80547 3.80865 3.82439 3.83426 3.84255 3.87179 3.87815 3.88178 3.89016 3.89480 3.90557 3.91066 3.91847 3.93221 3.93501 3.96166 3.98452 4.08529 4.24613 4.26773 4.39819 4.65356 4.66991 4.97095 4.97726 4.98921 4.99385 5.00599 5.01999 5.02197 5.05834 5.07774 5.33660 5.36975 5.37345 5.37923 5.39076 5.44214 5.45922 5.47138 5.54801 5.61639 5.63401 5.64248 5.64819 5.65715 5.68032 5.72160 5.72617 5.80018 6.32900 6.34492 6.39945 6.40212 6.42637 6.46511 6.51014 6.65144 6.68853 14.56570 49.86385 49.87737 49.88317 49.89503 49.89704 49.92127 49.92657 49.94095 49.95940 66.83235 66.84666 66.85584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.926674 -0.444795 -0.380065 -0.344308 -0.864503 0.553205 0.533775 0.300351 0.303968 0.387331 -0.679605 0.413122 -0.712280 0.358180 0.279604 0.391167 -0.564329 0.255336 -0.780071 0.458841 -0.723541 0.309003 -0.610009 0.293447 0.355655 -0.752890 0.397032 0.307470 -0.631727 0.318005 0.345955 -0.00000 -1.32125967e+00 1.72400006e+00 1.17116931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3583 4.3820 2.9768 6.2723 -82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495 -4.6548 15.9062 -11.2514 10.9360 -6.9694 0.3495 -56.4289 69.0880 16.4655 -29.5283 -7.9375 40.3756 20.9375 11.7282 15.0985 -1.4747 -1819.0227 -1294.8746 -744.8289 74.6374 -104.4999 28.5528 -36.0740 20.8996 13.7935 -597.4471 -416.4177 -367.4137 -1.2126 -96.5074 27.6339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9954753 5.395E-9 9.767E-6 -1.1717604,2.6121713,-1.4404109,11.2465036,1.5644872,8.3581529 C01[X(B1F3H18O9)] -1.013569 0.8246206 2.0933752 -0.000036678 0.000007902 0.000015113 0.000007426 -0.000007624 -0.000017583 0.000013577 0.000007928 0.000002163 0.000001710 0.000005506 0.000000954 0.000005152 -0.000006199 0.000002657 0.000006636 -0.000001975 0.000004153 -0.000002307 -0.000002946 -0.000004625 0.000000748 -0.000007070 0.000001709 -0.000001449 0.000003705 -0.000003030 -0.000026859 0.000001576 0.000013151 0.000002351 -0.000009577 0.000013788 0.000007686 -0.000000587 -0.000016913 0.000006464 0.000000474 0.000001035 -0.000004081 -0.000006767 -0.000010486 -0.000004533 0.000010529 -0.000004497 -0.000013622 0.000001392 0.000011435 -0.000024101 -0.000004148 0.000020748 0.000012685 -0.000001976 -0.000013152 0.000015438 0.000001834 0.000012562 0.000012740 0.000005553 -0.000015576 0.000021673 0.000007340 -0.000007614 -0.000004181 -0.000011176 -0.000001173 0.000008666 0.000001398 -0.000002939 -0.000004534 -0.000000565 0.000001976 -0.000007873 -0.000000415 0.000002141 0.000001725 0.000012660 0.000011436 -0.000007250 -0.000006906 -0.000002548 0.000006847 0.000000743 -0.000000635 -0.000004266 -0.000012927 0.000002015 0.000001056 0.000002796 -0.000007023 0.000009151 0.000009524 -0.000009240 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3908,-1.2925,-.9629;.9857,-1.1162,.3954;2.6487,-.6867,-1.1136;1.3678,-2.621,-1.3096;.429,-.5616,-1.862;.2433,.4362,-1.6389;-.439,-1.0569,-1.9962;1.7267,3.4719,1.0657;3.1828,.2804,.3012;-.1423,2.2157,1.959;-1.8099,-1.8478,-2.085;-2.4103,-1.6196,-1.3408;-.0962,1.8312,-1.2999;.4533,2.1784,-.5737;-1.6642,-2.7989,-2.0516;-1.0276,1.8911,-.9752;3.2563,.7866,1.132;3.1421,.1246,1.8222;1.3217,2.5988,1.0424;2.0657,1.9387,1.119;-1.0046,1.9081,2.3191;-1.125,2.3457,3.1673;-1.3131,-.8796,1.9069;-.4925,-1.1228,1.4466;-1.1809,.0485,2.1737;-3.2091,-.9503,.0836;-2.5547,-.9996,.8379;-4.0461,-1.301,.403;-2.5446,1.8448,-.118;-2.2568,1.9534,.8029;-2.9546,.9635,-.1554; Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-BF3 CONF6 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3908,-1.2925,-.9629;.9857,-1.1162,.3954;2.6487,-.6867,-1.1136;1.3678,-2.621,-1.3096;.429,-.5616,-1.862;.2433,.4362,-1.6389;-.439,-1.0569,-1.9962;1.7267,3.4719,1.0657;3.1828,.2804,.3012;-.1423,2.2157,1.959;-1.8099,-1.8478,-2.085;-2.4103,-1.6196,-1.3408;-.0962,1.8312,-1.2999;.4533,2.1784,-.5737;-1.6642,-2.7989,-2.0516;-1.0276,1.8911,-.9752;3.2563,.7866,1.132;3.1421,.1246,1.8222;1.3217,2.5988,1.0424;2.0657,1.9387,1.119;-1.0046,1.9081,2.3191;-1.125,2.3457,3.1673;-1.3131,-.8796,1.9069;-.4925,-1.1228,1.4466;-1.1809,.0485,2.1737;-3.2091,-.9503,.0836;-2.5547,-.9996,.8379;-4.0461,-1.301,.403;-2.5446,1.8448,-.118;-2.2568,1.9534,.8029;-2.9546,.9635,-.1554; Optimization 9Agua-BF3 CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF6/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 R32 1 1 1 1 3 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 29 29 2 3 4 5 9 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 27 27 28 30 31 1.4283 1.4043 1.3732 1.5058 1.7951 1.0392 1.0084 1.4752 1.5852 0.9628 0.9757 1.7692 0.9838 0.9831 0.9628 1.7649 0.9746 0.9882 1.8822 1.7431 0.9632 1.6569 0.9975 0.9621 1.8735 0.9718 0.9747 1.6428 0.9999 0.9621 0.9709 0.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 22 24 24 25 12 12 27 16 16 30 1 1 1 1 1 1 3 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 9 6 7 7 17 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 25 25 27 27 27 28 28 30 31 31 107.6285 110.7725 109.075 113.9095 107.3785 107.9462 114.4788 116.8702 113.0129 110.2614 166.6833 111.7153 111.1053 107.1846 112.2322 110.4716 105.3575 104.1578 107.4558 113.4794 122.1324 114.673 106.5315 90.8394 115.7284 105.2034 106.8688 111.3731 120.542 104.6795 108.1593 110.4997 107.0927 121.5668 107.514 101.8562 111.8435 105.2287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A51 A52 A53 A54 A55 A56 5 5 19 11 13 13 17 21 23 5 5 19 11 13 13 17 21 23 6 7 10 12 14 16 20 25 27 6 7 10 12 14 16 20 25 27 13 11 21 26 19 29 19 23 26 13 11 21 26 19 29 19 23 26 9 4 2 2 1 7 2 1 1 9 4 2 2 1 7 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.9512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5768 172.3553 169.5612 174.7686 177.4697 176.6069 173.4484 172.2514 182.5239 175.5159 187.6444 172.6818 190.6726 168.2891 183.4545 190.4748 188.1686 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 3 7 7 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 14 14 20 20 10 10 22 22 24 24 25 25 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 23 23 23 23 3 3 3 5 5 5 5 5 5 9 11 11 11 11 13 13 13 13 17 17 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 26 26 26 26 9 9 9 6 7 6 7 6 7 17 12 15 12 15 14 16 14 16 18 20 27 28 27 28 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 22 25 22 25 24 27 24 27 12 28 12 28 -8.8181 -132.0441 108.4891 51.8279 -77.7398 -64.5307 165.9016 172.2557 42.688 -14.1745 85.0679 -33.5233 -45.9691 -164.5604 6.9873 -109.7838 136.7201 19.9491 69.3479 -51.3197 -47.0562 -171.8542 72.7398 -52.0581 137.2165 -97.2687 18.695 -106.5644 18.9504 134.9142 102.9081 -7.0323 -14.8491 -124.7895 -118.6439 99.8339 2.7738 127.5461 -13.9762 -111.0363 -35.2694 -170.9597 -153.7417 70.5679 100.7145 -34.9759 -0.499 -113.3815 -129.4009 117.7166 7.0684 141.6843 118.8506 -106.5335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00046 0.00100 0.00139 0.00228 0.00255 0.00293 0.00333 0.00418 0.00456 0.00496 0.00624 0.00657 0.00719 0.00808 0.00881 0.00968 0.01038 0.01062 0.01146 0.01196 0.01253 0.01381 0.01440 0.01466 0.01591 0.01659 0.01726 0.01790 0.01808 0.01967 0.02097 0.02146 0.02230 0.02363 0.02437 0.02548 0.02663 0.02687 0.02921 0.03157 0.03474 0.03477 0.03696 0.04200 0.04889 0.05167 0.05831 0.05901 0.06162 0.06564 0.07139 0.07281 0.07393 0.08043 0.08963 0.09676 0.10269 0.12179 0.13155 0.14370 0.15652 0.21326 0.24483 0.26190 0.30933 0.32112 0.39029 0.40628 0.41169 0.41622 0.42734 0.45252 0.46241 0.47567 0.47709 0.48790 0.49113 0.49448 0.49763 0.53680 0.53741 0.53767 0.53987 0.54017 0.63169 0.73043 Angle between quadratic step and forces= 70.60 degrees. 1 2 0.00073661 0.00000057 0.00000052 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.69913 2.65368 2.59499 2.84554 3.39217 1.96382 1.90553 2.78774 2.99550 1.81935 1.84372 3.34326 1.85919 1.85772 1.81947 3.33512 1.84172 1.86747 3.55685 3.29391 1.82014 3.13101 1.88498 1.81806 3.54045 1.83640 1.84199 3.10435 1.88945 1.81814 1.83482 1.83813 1.87847 1.93335 1.90372 1.98810 1.87411 1.88402 1.99803 2.03977 1.97245 1.92442 2.90917 1.94980 1.93915 1.87072 1.95882 1.92809 1.83884 1.81790 1.87546 1.98059 2.13161 2.00142 1.85933 1.58545 2.01984 1.83615 1.86521 1.94383 2.10386 1.82700 1.88774 1.92858 1.86912 2.12174 1.87647 1.77773 1.95204 1.83659 3.17565 3.11675 3.00817 2.95940 3.05029 3.09743 3.08237 3.02725 3.00635 3.18564 3.06333 3.27501 3.01387 3.32787 2.93720 3.20189 3.32441 3.28416 -0.15391 -2.30461 1.89349 0.90457 -1.35682 -1.12627 2.89553 3.00643 0.74505 -0.24739 1.48472 -0.58509 -0.80231 -2.87212 0.12195 -1.91609 2.38622 0.34818 1.21035 -0.89570 -0.82129 -2.99942 1.26955 -0.90859 2.39488 -1.69766 0.32629 -1.85990 0.33075 2.35470 1.79609 -0.12274 -0.25917 -2.17799 -2.07073 1.74243 0.04841 2.22610 -0.24393 -1.93795 -0.61557 -2.98381 -2.68330 1.23164 1.75780 -0.61044 -0.00871 -1.97888 -2.25847 2.05454 0.12337 2.47286 2.07433 -1.85936 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 -0.00004 -0.00008 -0.00094 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00050 -0.00007 -0.00005 -0.00003 0.00038 -0.00004 0.00008 0.00099 -0.00078 -0.00004 -0.00034 -0.00001 -0.00001 -0.00027 -0.00001 0.00001 -0.00016 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00011 -0.00006 -0.00013 0.00005 0.00037 -0.00014 0.00014 0.00010 0.00062 -0.00002 0.00068 0.00007 0.00028 0.00022 0.00009 0.00012 0.00003 0.00162 0.00022 0.00001 -0.00001 -0.00036 0.00043 -0.00047 0.00007 0.00008 -0.00105 0.00012 0.00006 -0.00035 0.00003 -0.00013 -0.00005 -0.00024 -0.00036 -0.00000 -0.00001 0.00041 -0.00077 -0.00013 0.00028 -0.00006 -0.00017 0.00059 0.00015 -0.00009 -0.00015 0.00009 -0.00013 0.00013 0.00050 0.00022 -0.00016 0.00026 -0.00021 -0.00021 -0.00014 0.00080 0.00064 0.00081 0.00065 0.00093 0.00078 -0.00009 0.00014 -0.00041 0.00018 -0.00037 -0.00001 -0.00046 0.00021 -0.00024 0.00147 -0.00048 0.00014 0.00028 0.00099 0.00113 -0.00048 -0.00047 -0.00016 -0.00006 -0.00005 0.00026 0.00068 0.00084 0.00008 0.00024 0.00032 -0.00059 0.00002 -0.00064 -0.00155 -0.00094 -0.00167 -0.00029 -0.00144 -0.00006 -0.00069 0.00069 -0.00065 -0.00079 0.00018 0.00003 -0.00004 -0.00012 -0.00004 -0.00011 -0.00016 0.00016 -0.00004 -0.00008 -0.00094 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00050 -0.00007 -0.00005 -0.00003 0.00038 -0.00004 0.00008 0.00099 -0.00078 -0.00004 -0.00034 -0.00001 -0.00001 -0.00027 -0.00001 0.00001 -0.00016 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00011 -0.00006 -0.00013 0.00005 0.00037 -0.00014 0.00014 0.00010 0.00062 -0.00002 0.00068 0.00007 0.00028 0.00022 0.00009 0.00012 0.00003 0.00162 0.00022 0.00001 -0.00001 -0.00036 0.00043 -0.00047 0.00007 0.00008 -0.00105 0.00012 0.00006 -0.00035 0.00003 -0.00013 -0.00005 -0.00024 -0.00036 -0.00000 -0.00001 0.00041 -0.00077 -0.00013 0.00028 -0.00006 -0.00017 0.00059 0.00015 -0.00009 -0.00015 0.00009 -0.00013 0.00013 0.00050 0.00022 -0.00016 0.00026 -0.00021 -0.00021 -0.00014 0.00080 0.00064 0.00081 0.00065 0.00093 0.00078 -0.00009 0.00014 -0.00041 0.00018 -0.00037 -0.00001 -0.00046 0.00021 -0.00024 0.00147 -0.00048 0.00014 0.00028 0.00099 0.00113 -0.00048 -0.00047 -0.00016 -0.00006 -0.00005 0.00026 0.00068 0.00084 0.00008 0.00024 0.00032 -0.00059 0.00002 -0.00064 -0.00155 -0.00094 -0.00167 -0.00029 -0.00144 -0.00006 -0.00069 0.00069 -0.00065 -0.00079 0.00018 0.00003 -0.00004 -0.00012 -0.00004 -0.00011 2.69898 2.65383 2.59495 2.84546 3.39123 1.96381 1.90550 2.78772 2.99548 1.81933 1.84374 3.34376 1.85912 1.85767 1.81944 3.33550 1.84168 1.86754 3.55784 3.29313 1.82010 3.13066 1.88496 1.81805 3.54018 1.83638 1.84200 3.10420 1.88946 1.81813 1.83480 1.83813 1.87848 1.93338 1.90383 1.98803 1.87397 1.88407 1.99840 2.03963 1.97259 1.92452 2.90979 1.94978 1.93983 1.87080 1.95910 1.92831 1.83893 1.81801 1.87549 1.98221 2.13183 2.00143 1.85932 1.58509 2.02027 1.83567 1.86528 1.94390 2.10280 1.82713 1.88780 1.92823 1.86915 2.12161 1.87642 1.77749 1.95168 1.83659 3.17563 3.11716 3.00740 2.95927 3.05057 3.09737 3.08220 3.02784 3.00650 3.18555 3.06318 3.27510 3.01374 3.32799 2.93770 3.20211 3.32426 3.28442 -0.15411 -2.30481 1.89335 0.90536 -1.35617 -1.12547 2.89618 3.00736 0.74583 -0.24748 1.48486 -0.58550 -0.80213 -2.87249 0.12194 -1.91655 2.38643 0.34793 1.21182 -0.89618 -0.82115 -2.99914 1.27054 -0.90745 2.39439 -1.69813 0.32613 -1.85996 0.33070 2.35496 1.79676 -0.12190 -0.25909 -2.17775 -2.07041 1.74184 0.04843 2.22546 -0.24548 -1.93889 -0.61724 -2.98410 -2.68474 1.23158 1.75711 -0.60975 -0.00936 -1.97967 -2.25830 2.05457 0.12332 2.47274 2.07430 -1.85947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.003230 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.391850e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7890373355 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) -0.0330787947 0.000000 1.428320 0.000000 1.404265 2.286244 0.000000 1.373208 2.305870 2.328250 0.000000 1.505794 2.390245 2.345745 2.329672 0.000000 2.182174 2.664487 2.706014 3.274034 1.039208 0.000000 2.114567 2.784453 3.232630 2.486454 1.008360 1.680036 0.000000 5.189177 4.695681 4.784716 6.549383 5.150264 4.327941 5.880122 0.000000 2.698732 2.605070 1.795057 3.782441 3.601640 3.525477 4.492668 3.590374 0.000000 4.816092 3.849523 5.064942 6.029666 4.758138 4.032366 5.142116 2.422555 4.189203 0.000000 3.436812 3.808251 4.708553 3.361033 2.591655 3.103422 1.585151 7.122751 5.928734 5.970466 0.000000 3.833781 3.847126 5.149273 3.908610 3.074547 3.370012 2.152267 6.987815 6.130951 5.544539 0.983065 0.000000 3.475905 3.568178 3.729427 4.686723 2.513475 1.475207 2.990559 3.407494 3.964904 3.281808 4.133790 4.155142 0.000000 3.616246 3.475201 3.649650 4.940843 3.027901 2.052812 3.645100 2.445910 3.437782 2.601969 4.859629 4.818020 0.974597 0.000000 3.575956 3.980100 4.893068 3.126483 3.069686 3.778219 2.130459 7.780701 6.205724 6.599055 0.962820 1.566122 4.945904 5.607279 0.000000 3.997970 3.869857 4.492101 5.119438 2.987358 2.042682 3.174852 3.774919 4.685178 3.081906 3.977840 3.790912 0.988222 1.560951 4.853934 0.000000 3.491635 3.052699 2.753661 4.597793 4.333073 4.108403 5.180718 3.091121 0.975652 3.778391 6.554044 6.634368 4.271375 3.564199 6.870428 4.900176 0.000000 3.582213 2.868026 3.085566 4.527090 4.626598 4.525451 5.366661 3.712212 1.529479 3.895977 6.609005 6.623892 4.811136 4.145905 6.830377 5.322822 0.963176 0.000000 4.378113 3.785867 4.147702 5.725374 4.384160 3.609600 5.069255 0.962758 3.063985 1.769177 6.273717 6.115746 2.843606 1.882202 6.901004 3.176554 2.652283 3.169183 0.000000 3.902618 3.320039 3.495303 5.213063 4.220998 3.631057 4.995167 1.571112 2.160299 2.378471 6.294687 6.224664 3.245953 2.349975 6.812482 3.735745 1.656859 2.223628 0.997486 0.000000 5.172301 4.099790 5.644666 6.269558 5.063241 4.403346 5.266191 3.387658 4.924949 0.983841 5.843877 5.274011 3.732077 3.250608 6.457090 3.294368 4.563093 4.541238 2.742009 3.296594 0.000000 6.051829 4.911625 6.462387 7.136157 6.013514 5.349646 6.221806 3.717108 5.571098 1.562965 6.755872 6.139969 4.612989 4.063748 7.348196 4.168504 5.076313 4.995106 3.250484 3.813342 0.962075 0.000000 3.964487 2.761373 4.985589 4.534837 4.164227 4.089802 4.003722 5.374335 4.912890 3.309766 4.137541 3.506941 4.371857 4.315617 4.413253 4.008072 4.925038 4.567764 4.448451 4.469879 2.834827 3.468005 0.000000 3.062883 1.813903 4.075747 3.647113 3.480072 3.534411 3.443849 5.116739 4.097365 3.395682 3.838357 3.419626 4.052946 3.984163 4.052107 3.903150 4.218806 3.861039 4.159897 4.003053 3.195229 3.923223 0.971779 0.000000 4.272034 3.035354 5.100250 5.074947 4.387640 4.088380 4.377306 4.626137 4.754113 2.412788 4.704066 4.079913 4.052259 3.841215 5.118111 3.651581 4.617203 4.337951 3.747890 3.901981 1.873526 2.503520 0.974742 1.540960 0.000000 4.729788 4.209640 5.984641 5.067475 4.143946 4.099808 3.465570 6.699437 6.512900 4.790220 2.732368 1.764867 4.397862 4.861429 3.219180 3.735457 6.776230 6.672039 5.834686 6.102590 4.245912 4.971637 2.631401 3.044208 3.078954 0.000000 4.346859 3.569831 5.566050 4.756640 4.047698 4.003111 3.537164 6.194874 5.902934 4.173114 3.133261 2.269751 4.316037 4.597819 3.518485 3.738398 6.086412 5.889489 5.293078 5.482735 3.612675 4.319938 1.642753 2.153615 2.184099 0.999856 0.000000 5.605860 5.035228 6.891855 5.829677 5.069921 5.058328 4.339031 7.519652 7.400545 5.479819 3.389673 2.412098 5.320998 5.771013 3.733984 4.604427 7.629866 7.464394 6.665645 6.954308 4.818766 5.428940 3.147792 3.707932 3.628513 0.962118 1.582523 0.000000 5.103296 4.636223 5.862581 6.055552 4.204178 3.474172 4.047331 4.721537 5.952023 3.197332 4.247810 3.676325 2.718827 3.050614 5.106673 1.743060 6.027705 6.250041 4.106554 4.774293 2.883642 3.613878 3.611011 3.932633 3.215352 2.880064 3.000778 3.524499 0.000000 5.192168 4.483595 5.891248 6.206840 4.543234 3.809859 4.494567 4.271237 5.713156 2.424212 4.794622 4.169548 3.017496 3.047987 5.575286 2.162504 5.644853 5.790714 3.644173 4.334070 1.966999 2.650604 3.183587 3.604132 2.581708 3.139356 2.968184 3.735293 0.970942 0.000000 4.962288 4.489450 5.919333 5.732714 4.085103 3.564536 3.714716 5.449583 6.192200 3.734702 3.596848 2.893814 3.199026 3.642073 4.406482 2.290431 6.345441 6.464167 4.732449 5.270540 3.289074 4.037175 3.216341 3.602912 3.067272 1.945410 2.236201 2.575129 0.972698 1.544353 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5813,-1.3621,.0841;1.0084,-.495,1.0639;2.7836,-.7796,-.3485;1.7267,-2.6329,.5837;.6625,-1.4341,-1.1067;.3568,-.5306,-1.5194;-.1325,-2.0357,-.9554;1.2204,3.6857,-1.0636;3.0563,.892,.2462;-.608,2.9206,.3294;-1.4013,-2.9216,-.6117;-2.102,-2.3958,-.1657;-.1527,.7364,-2.0773;.2739,1.5146,-1.6745;-1.169,-3.6452,-.0206;-1.1165,.8367,-1.8835;2.985,1.7892,.6229;2.8573,1.6393,1.5657;.9072,2.9119,-.5839;1.6978,2.5341,-.1074;-1.472,2.7561,.7703;-1.7304,3.58,1.1945;-1.4601,.2337,2.0641;-.5727,-.1082,1.8644;-1.4498,1.1526,1.7391;-3.1194,-1.1518,.5636;-2.5539,-.6606,1.2258;-3.9496,-1.3707,.9978;-2.7099,1.0738,-1.2179;-2.5412,1.7348,-.527;-3.0258,.2847,-.745; 0.4888591 0.4458242 0.3097147 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= 1.76D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99547528009 -1012.99547528 1 1.009881078844e+03 -4.577489116782e+03 1.466856604117e+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= 850000000 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 81.60% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.51D+01 1.16D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.91D+00 2.24D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.92D-02 2.22D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.14D-04 1.46D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-07 3.89D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-10 8.93D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.18D-13 2.43D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.245 1.822 99.273 -0.409 -0.923 83.067 111.175 1.042 115.061 -1.906 -1.492 102.946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9616.300S Thu Sep 29 21:06:31 2022 -24.65122 -24.65040 -24.63801 -19.16693 -19.16439 -19.16373 -19.15384 -19.15073 -19.15036 -19.13429 -19.13239 -19.12725 -6.86793 -1.20576 -1.16295 -1.15921 -1.06961 -1.06001 -1.05033 -1.04699 -1.03585 -1.03493 -1.02502 -1.01966 -1.01054 -0.59592 -0.59180 -0.58112 -0.57445 -0.57268 -0.56213 -0.56028 -0.55453 -0.54527 -0.53991 -0.52818 -0.50754 -0.49762 -0.46855 -0.45266 -0.44272 -0.43786 -0.43294 -0.42104 -0.41574 -0.40976 -0.40505 -0.39807 -0.39542 -0.38847 -0.38008 -0.37405 -0.36896 -0.36178 -0.35815 -0.35042 -0.34565 -0.34429 -0.33683 -0.33244 -0.32062 -0.02461 -0.00337 0.01164 0.02572 0.03018 0.04707 0.06136 0.06592 0.07610 0.09016 0.09076 0.10159 0.11237 0.11459 0.11979 0.12288 0.12668 0.13777 0.14961 0.15079 0.15992 0.16210 0.16443 0.16996 0.17908 0.18253 0.18884 0.19509 0.20203 0.20406 0.20936 0.21508 0.21818 0.22498 0.23039 0.23262 0.23358 0.24056 0.24497 0.24626 0.25119 0.25523 0.25898 0.26779 0.27131 0.27451 0.28115 0.28324 0.28683 0.29760 0.30961 0.31212 0.31553 0.31763 0.32994 0.33508 0.33915 0.35427 0.36296 0.36794 0.36962 0.38628 0.39472 0.39885 0.41284 0.42127 0.43097 0.44015 0.45271 0.47040 0.48120 0.48331 0.49481 0.50116 0.50595 0.51953 0.53238 0.53405 0.54443 0.55283 0.56491 0.57673 0.58346 0.58530 0.59082 0.60913 0.61219 0.62396 0.63024 0.63582 0.64722 0.65643 0.68337 0.68594 0.69668 0.78058 0.92312 0.93268 0.94176 0.94931 0.95821 0.96266 0.96673 0.98002 0.99770 1.00809 1.01004 1.01217 1.02528 1.03117 1.03623 1.04507 1.05519 1.05975 1.06038 1.06819 1.07549 1.07864 1.08607 1.09362 1.10549 1.11853 1.12215 1.12992 1.18513 1.20739 1.24113 1.24600 1.25555 1.26145 1.26340 1.28075 1.29566 1.29691 1.31776 1.32262 1.33086 1.33707 1.33938 1.35268 1.36241 1.37025 1.38158 1.38917 1.39410 1.40474 1.41729 1.43493 1.44532 1.45228 1.46673 1.47420 1.47928 1.48441 1.48559 1.49173 1.50495 1.52776 1.53920 1.54594 1.56099 1.56632 1.57768 1.59458 1.60468 1.61716 1.63761 1.64697 1.66757 1.68620 1.69264 1.70187 1.71963 1.73255 1.74498 1.76075 1.77749 1.79049 1.81008 1.86406 1.86892 1.95642 1.99080 1.99919 2.00918 2.01736 2.02108 2.02802 2.07940 2.11237 2.14512 2.21356 2.22458 2.23573 2.25424 2.26457 2.28830 2.29231 2.32354 2.32475 2.35415 2.35712 2.37993 2.40053 2.41138 2.45791 2.48701 2.50971 2.54352 2.56120 2.57388 2.62645 2.64322 2.65281 2.67958 2.68113 2.69713 2.73230 2.77659 2.78762 2.79512 2.82942 2.86323 2.89069 3.04760 3.06193 3.07395 3.09326 3.09837 3.10360 3.10934 3.11705 3.12485 3.13229 3.14904 3.15789 3.16741 3.17027 3.19110 3.21301 3.23725 3.26896 3.27643 3.28314 3.29278 3.29956 3.30375 3.32924 3.33449 3.34443 3.45375 3.64645 3.65419 3.66102 3.69130 3.69608 3.72464 3.73094 3.75553 3.78110 3.78428 3.80547 3.80865 3.82439 3.83426 3.84255 3.87179 3.87815 3.88178 3.89016 3.89480 3.90557 3.91066 3.91847 3.93221 3.93501 3.96166 3.98452 4.08529 4.24613 4.26773 4.39819 4.65356 4.66991 4.97095 4.97726 4.98921 4.99385 5.00599 5.01999 5.02197 5.05834 5.07774 5.33660 5.36975 5.37345 5.37923 5.39076 5.44214 5.45922 5.47138 5.54801 5.61639 5.63401 5.64248 5.64819 5.65715 5.68032 5.72160 5.72617 5.80018 6.32900 6.34492 6.39945 6.40212 6.42637 6.46511 6.51014 6.65144 6.68853 14.56570 49.86385 49.87737 49.88317 49.89503 49.89704 49.92127 49.92657 49.94095 49.95940 66.83235 66.84666 66.85583 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.926673 -0.444795 -0.380065 -0.344308 -0.864503 0.553205 0.533775 0.300351 0.303968 0.387331 -0.679604 0.413122 -0.712280 0.358180 0.279604 0.391167 -0.564329 0.255336 -0.780071 0.458841 -0.723541 0.309003 -0.610009 0.293447 0.355655 -0.752890 0.397032 0.307470 -0.631727 0.318004 0.345955 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.926673 -0.444795 -0.380065 -0.344308 0.222478 0.013121 0.037067 -0.005025 -0.020879 -0.027206 0.039093 -0.048388 0.032232 0.00000 -1.32126000e+00 1.72400044e+00 1.17116911e+00 9.72453263e+01 1.82198119e+00 9.92728269e+01 -4.08625973e-01 -9.23043117e-01 8.30665391e+01 -0.0010 -0.0010 -0.0009 1.2364 3.5896 3.9866 20.7136 42.9855 49.4791 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 20.7064 42.9831 49.4789 52.6293 55.3711 65.1268 70.0200 76.4888 90.3881 94.0696 112.8230 151.1888 165.5624 171.4120 181.2892 184.8489 201.4697 221.1195 237.5645 244.9292 254.8615 266.6107 288.8119 307.7877 319.1060 325.2215 327.9565 352.6584 358.3346 376.4768 405.6955 420.1156 446.7235 476.0474 492.3810 495.1474 502.1807 514.1625 525.0341 538.1064 543.8595 608.4821 646.8854 693.8421 695.7559 721.1559 740.8195 754.6167 797.2207 810.2735 848.8921 886.7801 938.7590 995.0031 1026.1219 1057.0615 1091.6680 1111.9682 1144.1409 1347.9363 1638.2851 1645.9193 1659.5470 1663.9645 1683.3428 1684.4221 1715.2790 1739.3139 1797.7804 2468.5208 2993.7003 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3908,-1.2925,-.9629;.9857,-1.1162,.3954;2.6487,-.6867,-1.1136;1.3678,-2.621,-1.3096;.429,-.5616,-1.862;.2433,.4362,-1.6389;-.439,-1.0569,-1.9962;1.7267,3.4719,1.0657;3.1828,.2804,.3012;-.1423,2.2157,1.959;-1.8099,-1.8478,-2.085;-2.4103,-1.6196,-1.3408;-.0962,1.8312,-1.2999;.4533,2.1784,-.5737;-1.6642,-2.7989,-2.0516;-1.0276,1.8911,-.9752;3.2563,.7866,1.132;3.1421,.1246,1.8222;1.3217,2.5988,1.0424;2.0657,1.9387,1.119;-1.0046,1.9081,2.3191;-1.125,2.3457,3.1673;-1.3131,-.8796,1.9069;-.4925,-1.1228,1.4466;-1.1809,.0485,2.1737;-3.2091,-.9503,.0836;-2.5547,-.9996,.8379;-4.0461,-1.301,.403;-2.5446,1.8448,-.118;-2.2568,1.9534,.8029;-2.9546,.9635,-.1554; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7890373355 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) -0.0330787947 0.000000 1.428320 0.000000 1.404265 2.286244 0.000000 1.373208 2.305870 2.328250 0.000000 1.505794 2.390245 2.345745 2.329672 0.000000 2.182174 2.664487 2.706014 3.274034 1.039208 0.000000 2.114567 2.784453 3.232630 2.486454 1.008360 1.680036 0.000000 5.189177 4.695681 4.784716 6.549383 5.150264 4.327941 5.880122 0.000000 2.698732 2.605070 1.795057 3.782441 3.601640 3.525477 4.492668 3.590374 0.000000 4.816092 3.849523 5.064942 6.029666 4.758138 4.032366 5.142116 2.422555 4.189203 0.000000 3.436812 3.808251 4.708553 3.361033 2.591655 3.103422 1.585151 7.122751 5.928734 5.970466 0.000000 3.833781 3.847126 5.149273 3.908610 3.074547 3.370012 2.152267 6.987815 6.130951 5.544539 0.983065 0.000000 3.475905 3.568178 3.729427 4.686723 2.513475 1.475207 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3.631057 4.995167 1.571112 2.160299 2.378471 6.294687 6.224664 3.245953 2.349975 6.812482 3.735745 1.656859 2.223628 0.997486 0.000000 5.172301 4.099790 5.644666 6.269558 5.063241 4.403346 5.266191 3.387658 4.924949 0.983841 5.843877 5.274011 3.732077 3.250608 6.457090 3.294368 4.563093 4.541238 2.742009 3.296594 0.000000 6.051829 4.911625 6.462387 7.136157 6.013514 5.349646 6.221806 3.717108 5.571098 1.562965 6.755872 6.139969 4.612989 4.063748 7.348196 4.168504 5.076313 4.995106 3.250484 3.813342 0.962075 0.000000 3.964487 2.761373 4.985589 4.534837 4.164227 4.089802 4.003722 5.374335 4.912890 3.309766 4.137541 3.506941 4.371857 4.315617 4.413253 4.008072 4.925038 4.567764 4.448451 4.469879 2.834827 3.468005 0.000000 3.062883 1.813903 4.075747 3.647113 3.480072 3.534411 3.443849 5.116739 4.097365 3.395682 3.838357 3.419626 4.052946 3.984163 4.052107 3.903150 4.218806 3.861039 4.159897 4.003053 3.195229 3.923223 0.971779 0.000000 4.272034 3.035354 5.100250 5.074947 4.387640 4.088380 4.377306 4.626137 4.754113 2.412788 4.704066 4.079913 4.052259 3.841215 5.118111 3.651581 4.617203 4.337951 3.747890 3.901981 1.873526 2.503520 0.974742 1.540960 0.000000 4.729788 4.209640 5.984641 5.067475 4.143946 4.099808 3.465570 6.699437 6.512900 4.790220 2.732368 1.764867 4.397862 4.861429 3.219180 3.735457 6.776230 6.672039 5.834686 6.102590 4.245912 4.971637 2.631401 3.044208 3.078954 0.000000 4.346859 3.569831 5.566050 4.756640 4.047698 4.003111 3.537164 6.194874 5.902934 4.173114 3.133261 2.269751 4.316037 4.597819 3.518485 3.738398 6.086412 5.889489 5.293078 5.482735 3.612675 4.319938 1.642753 2.153615 2.184099 0.999856 0.000000 5.605860 5.035228 6.891855 5.829677 5.069921 5.058328 4.339031 7.519652 7.400545 5.479819 3.389673 2.412098 5.320998 5.771013 3.733984 4.604427 7.629866 7.464394 6.665645 6.954308 4.818766 5.428940 3.147792 3.707932 3.628513 0.962118 1.582523 0.000000 5.103296 4.636223 5.862581 6.055552 4.204178 3.474172 4.047331 4.721537 5.952023 3.197332 4.247810 3.676325 2.718827 3.050614 5.106673 1.743060 6.027705 6.250041 4.106554 4.774293 2.883642 3.613878 3.611011 3.932633 3.215352 2.880064 3.000778 3.524499 0.000000 5.192168 4.483595 5.891248 6.206840 4.543234 3.809859 4.494567 4.271237 5.713156 2.424212 4.794622 4.169548 3.017496 3.047987 5.575286 2.162504 5.644853 5.790714 3.644173 4.334070 1.966999 2.650604 3.183587 3.604132 2.581708 3.139356 2.968184 3.735293 0.970942 0.000000 4.962288 4.489450 5.919333 5.732714 4.085103 3.564536 3.714716 5.449583 6.192200 3.734702 3.596848 2.893814 3.199026 3.642073 4.406482 2.290431 6.345441 6.464167 4.732449 5.270540 3.289074 4.037175 3.216341 3.602912 3.067272 1.945410 2.236201 2.575129 0.972698 1.544353 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5813,-1.3621,.0841;1.0084,-.495,1.0639;2.7836,-.7796,-.3485;1.7267,-2.6329,.5837;.6625,-1.4341,-1.1067;.3568,-.5306,-1.5194;-.1325,-2.0357,-.9554;1.2204,3.6857,-1.0636;3.0563,.892,.2462;-.608,2.9206,.3294;-1.4013,-2.9216,-.6117;-2.102,-2.3958,-.1657;-.1527,.7364,-2.0773;.2739,1.5146,-1.6745;-1.169,-3.6452,-.0206;-1.1165,.8367,-1.8835;2.985,1.7892,.6229;2.8573,1.6393,1.5657;.9072,2.9119,-.5839;1.6978,2.5341,-.1074;-1.472,2.7561,.7703;-1.7304,3.58,1.1945;-1.4601,.2337,2.0641;-.5727,-.1082,1.8644;-1.4498,1.1526,1.7391;-3.1194,-1.1518,.5636;-2.5539,-.6606,1.2258;-3.9496,-1.3707,.9978;-2.7099,1.0738,-1.2179;-2.5412,1.7348,-.527;-3.0258,.2847,-.745; 0.4888591 0.4458242 0.3097147 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= 1.76D-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 -1012.99547528010 -1012.99547528 1 1.009881074713e+03 -4.577489117122e+03 1.466856608587e+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. PT90.900S Thu Sep 29 21:06:43 2022 -24.65122 -24.65040 -24.63801 -19.16693 -19.16439 -19.16373 -19.15384 -19.15073 -19.15036 -19.13429 -19.13238 -19.12725 -6.86793 -1.20576 -1.16295 -1.15921 -1.06961 -1.06001 -1.05033 -1.04699 -1.03585 -1.03493 -1.02502 -1.01966 -1.01054 -0.59592 -0.59180 -0.58112 -0.57445 -0.57268 -0.56213 -0.56028 -0.55453 -0.54527 -0.53991 -0.52818 -0.50754 -0.49762 -0.46855 -0.45266 -0.44272 -0.43786 -0.43294 -0.42104 -0.41574 -0.40976 -0.40505 -0.39807 -0.39542 -0.38847 -0.38008 -0.37405 -0.36896 -0.36178 -0.35815 -0.35042 -0.34565 -0.34429 -0.33683 -0.33244 -0.32062 -0.02461 -0.00337 0.01164 0.02572 0.03018 0.04707 0.06136 0.06592 0.07610 0.09016 0.09076 0.10159 0.11237 0.11459 0.11979 0.12288 0.12668 0.13777 0.14961 0.15079 0.15992 0.16210 0.16443 0.16996 0.17908 0.18253 0.18884 0.19509 0.20203 0.20406 0.20936 0.21508 0.21818 0.22498 0.23039 0.23262 0.23358 0.24056 0.24497 0.24626 0.25119 0.25523 0.25898 0.26779 0.27131 0.27451 0.28115 0.28324 0.28683 0.29760 0.30961 0.31212 0.31553 0.31763 0.32994 0.33508 0.33915 0.35427 0.36296 0.36794 0.36962 0.38628 0.39472 0.39885 0.41284 0.42127 0.43097 0.44015 0.45271 0.47040 0.48120 0.48331 0.49481 0.50116 0.50595 0.51953 0.53238 0.53405 0.54443 0.55283 0.56491 0.57673 0.58346 0.58530 0.59082 0.60913 0.61219 0.62396 0.63024 0.63582 0.64722 0.65643 0.68337 0.68594 0.69668 0.78058 0.92312 0.93268 0.94176 0.94931 0.95821 0.96266 0.96673 0.98002 0.99770 1.00809 1.01004 1.01217 1.02528 1.03117 1.03623 1.04507 1.05519 1.05975 1.06038 1.06819 1.07549 1.07864 1.08607 1.09362 1.10549 1.11853 1.12215 1.12992 1.18513 1.20739 1.24113 1.24600 1.25555 1.26145 1.26340 1.28075 1.29566 1.29691 1.31776 1.32262 1.33086 1.33707 1.33938 1.35268 1.36241 1.37025 1.38158 1.38917 1.39410 1.40474 1.41729 1.43493 1.44532 1.45228 1.46673 1.47420 1.47928 1.48441 1.48559 1.49173 1.50495 1.52776 1.53920 1.54594 1.56099 1.56632 1.57768 1.59458 1.60468 1.61716 1.63761 1.64697 1.66757 1.68620 1.69264 1.70187 1.71963 1.73255 1.74498 1.76075 1.77749 1.79049 1.81008 1.86406 1.86892 1.95642 1.99080 1.99919 2.00918 2.01736 2.02108 2.02802 2.07940 2.11237 2.14512 2.21356 2.22458 2.23573 2.25424 2.26457 2.28830 2.29231 2.32354 2.32475 2.35415 2.35712 2.37993 2.40053 2.41138 2.45791 2.48701 2.50971 2.54352 2.56120 2.57388 2.62645 2.64322 2.65281 2.67958 2.68113 2.69713 2.73230 2.77659 2.78762 2.79512 2.82942 2.86323 2.89069 3.04760 3.06193 3.07395 3.09326 3.09837 3.10360 3.10934 3.11705 3.12485 3.13229 3.14904 3.15789 3.16741 3.17027 3.19110 3.21301 3.23725 3.26896 3.27643 3.28314 3.29278 3.29956 3.30375 3.32924 3.33449 3.34443 3.45375 3.64645 3.65419 3.66102 3.69130 3.69608 3.72464 3.73094 3.75553 3.78110 3.78428 3.80547 3.80865 3.82439 3.83426 3.84255 3.87179 3.87815 3.88178 3.89016 3.89480 3.90557 3.91066 3.91847 3.93221 3.93501 3.96166 3.98452 4.08529 4.24613 4.26773 4.39819 4.65356 4.66991 4.97095 4.97726 4.98921 4.99385 5.00599 5.01999 5.02197 5.05834 5.07774 5.33660 5.36975 5.37345 5.37923 5.39076 5.44214 5.45922 5.47138 5.54801 5.61639 5.63401 5.64248 5.64819 5.65715 5.68032 5.72160 5.72617 5.80018 6.32900 6.34492 6.39945 6.40212 6.42637 6.46511 6.51014 6.65144 6.68853 14.56570 49.86385 49.87737 49.88317 49.89503 49.89704 49.92127 49.92657 49.94095 49.95940 66.83235 66.84666 66.85584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.926673 -0.444795 -0.380065 -0.344308 -0.864503 0.553205 0.533775 0.300351 0.303968 0.387331 -0.679605 0.413122 -0.712279 0.358180 0.279604 0.391167 -0.564329 0.255336 -0.780071 0.458841 -0.723541 0.309003 -0.610009 0.293447 0.355655 -0.752890 0.397032 0.307470 -0.631728 0.318005 0.345955 -0.00000 -3.3583 4.3820 2.9768 6.2723 -82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495 -4.6548 15.9062 -11.2514 10.9360 -6.9694 0.3495 -56.4289 69.0880 16.4655 -29.5283 -7.9375 40.3756 20.9375 11.7282 15.0985 -1.4747 -1819.0227 -1294.8746 -744.8289 74.6374 -104.4999 28.5528 -36.0740 20.8997 13.7935 -597.4471 -416.4177 -367.4137 -1.2126 -96.5074 27.6339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954753 RMSD=2.479e-09 Dipole=-1.0135687,0.8246207,2.0933751 Quadrupole=-1.1717596,2.6121705,-1.4404109,11.246505,1.564485,8.3581521 PG=C01 [X(B1F3H18O9)] 0 1.3907852284 -1.2924559191 -0.9629361767 0 0.9857230579 -1.1162255829 0.3953586115 0 2.6486739162 -0.6866724084 -1.113610963 0 1.367759103 -2.620996724 -1.3095609941 0 0.4290450411 -0.5616366867 -1.8620319737 0 0.2433226379 0.4362018265 -1.6389225154 0 -0.439011163 -1.0568689817 -1.9962491128 0 1.7266683943 3.4719110567 1.0657458232 0 3.1827881489 0.2803543134 0.3012429162 0 -0.1422507223 2.2156903608 1.9589558701 0 -1.809877139 -1.8477875068 -2.0850066238 0 -2.4102759136 -1.6196437753 -1.340769487 0 -0.0961666494 1.8312162915 -1.2999274196 0 0.4532591454 2.1783880012 -0.5736750838 0 -1.6641644141 -2.7989328521 -2.0516374369 0 -1.0275720629 1.8911210256 -0.9751543356 0 3.2562998525 0.7866065295 1.1320270643 0 3.1421258954 0.12456268 1.8222232153 0 1.3217128324 2.5987732711 1.0424152758 0 2.0656603735 1.9387300033 1.1189884371 0 -1.0045757723 1.9080511976 2.3190898369 0 -1.1249784191 2.3457256979 3.1673419279 0 -1.3130857108 -0.8796263733 1.9068735466 0 -0.4925162523 -1.1227840819 1.4465535906 0 -1.180893165 0.0485146077 2.1737086589 0 -3.2090739777 -0.9503274781 0.0835523221 0 -2.554654731 -0.9996454348 0.8378830895 0 -4.0461061171 -1.3010356577 0.4030096255 0 -2.5446322728 1.8447832676 -0.118043 0 -2.2568423452 1.9533530506 0.8028905463 0 -2.954646978 0.9635145069 -0.1553960411 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3908,-1.2925,-.9629;.9857,-1.1162,.3954;2.6487,-.6867,-1.1136;1.3678,-2.621,-1.3096;.429,-.5616,-1.862;.2433,.4362,-1.6389;-.439,-1.0569,-1.9962;1.7267,3.4719,1.0657;3.1828,.2804,.3012;-.1423,2.2157,1.959;-1.8099,-1.8478,-2.085;-2.4103,-1.6196,-1.3408;-.0962,1.8312,-1.2999;.4533,2.1784,-.5737;-1.6642,-2.7989,-2.0516;-1.0276,1.8911,-.9752;3.2563,.7866,1.132;3.1421,.1246,1.8222;1.3217,2.5988,1.0424;2.0657,1.9387,1.119;-1.0046,1.9081,2.3191;-1.125,2.3457,3.1673;-1.3131,-.8796,1.9069;-.4925,-1.1228,1.4466;-1.1809,.0485,2.1737;-3.2091,-.9503,.0836;-2.5547,-.9996,.8379;-4.0461,-1.301,.403;-2.5446,1.8448,-.118;-2.2568,1.9534,.8029;-2.9546,.9635,-.1554; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.7890373355 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) -0.0330787947 0.000000 1.428320 0.000000 1.404265 2.286244 0.000000 1.373208 2.305870 2.328250 0.000000 1.505794 2.390245 2.345745 2.329672 0.000000 2.182174 2.664487 2.706014 3.274034 1.039208 0.000000 2.114567 2.784453 3.232630 2.486454 1.008360 1.680036 0.000000 5.189177 4.695681 4.784716 6.549383 5.150264 4.327941 5.880122 0.000000 2.698732 2.605070 1.795057 3.782441 3.601640 3.525477 4.492668 3.590374 0.000000 4.816092 3.849523 5.064942 6.029666 4.758138 4.032366 5.142116 2.422555 4.189203 0.000000 3.436812 3.808251 4.708553 3.361033 2.591655 3.103422 1.585151 7.122751 5.928734 5.970466 0.000000 3.833781 3.847126 5.149273 3.908610 3.074547 3.370012 2.152267 6.987815 6.130951 5.544539 0.983065 0.000000 3.475905 3.568178 3.729427 4.686723 2.513475 1.475207 2.990559 3.407494 3.964904 3.281808 4.133790 4.155142 0.000000 3.616246 3.475201 3.649650 4.940843 3.027901 2.052812 3.645100 2.445910 3.437782 2.601969 4.859629 4.818020 0.974597 0.000000 3.575956 3.980100 4.893068 3.126483 3.069686 3.778219 2.130459 7.780701 6.205724 6.599055 0.962820 1.566122 4.945904 5.607279 0.000000 3.997970 3.869857 4.492101 5.119438 2.987358 2.042682 3.174852 3.774919 4.685178 3.081906 3.977840 3.790912 0.988222 1.560951 4.853934 0.000000 3.491635 3.052699 2.753661 4.597793 4.333073 4.108403 5.180718 3.091121 0.975652 3.778391 6.554044 6.634368 4.271375 3.564199 6.870428 4.900176 0.000000 3.582213 2.868026 3.085566 4.527090 4.626598 4.525451 5.366661 3.712212 1.529479 3.895977 6.609005 6.623892 4.811136 4.145905 6.830377 5.322822 0.963176 0.000000 4.378113 3.785867 4.147702 5.725374 4.384160 3.609600 5.069255 0.962758 3.063985 1.769177 6.273717 6.115746 2.843606 1.882202 6.901004 3.176554 2.652283 3.169183 0.000000 3.902618 3.320039 3.495303 5.213063 4.220998 3.631057 4.995167 1.571112 2.160299 2.378471 6.294687 6.224664 3.245953 2.349975 6.812482 3.735745 1.656859 2.223628 0.997486 0.000000 5.172301 4.099790 5.644666 6.269558 5.063241 4.403346 5.266191 3.387658 4.924949 0.983841 5.843877 5.274011 3.732077 3.250608 6.457090 3.294368 4.563093 4.541238 2.742009 3.296594 0.000000 6.051829 4.911625 6.462387 7.136157 6.013514 5.349646 6.221806 3.717108 5.571098 1.562965 6.755872 6.139969 4.612989 4.063748 7.348196 4.168504 5.076313 4.995106 3.250484 3.813342 0.962075 0.000000 3.964487 2.761373 4.985589 4.534837 4.164227 4.089802 4.003722 5.374335 4.912890 3.309766 4.137541 3.506941 4.371857 4.315617 4.413253 4.008072 4.925038 4.567764 4.448451 4.469879 2.834827 3.468005 0.000000 3.062883 1.813903 4.075747 3.647113 3.480072 3.534411 3.443849 5.116739 4.097365 3.395682 3.838357 3.419626 4.052946 3.984163 4.052107 3.903150 4.218806 3.861039 4.159897 4.003053 3.195229 3.923223 0.971779 0.000000 4.272034 3.035354 5.100250 5.074947 4.387640 4.088380 4.377306 4.626137 4.754113 2.412788 4.704066 4.079913 4.052259 3.841215 5.118111 3.651581 4.617203 4.337951 3.747890 3.901981 1.873526 2.503520 0.974742 1.540960 0.000000 4.729788 4.209640 5.984641 5.067475 4.143946 4.099808 3.465570 6.699437 6.512900 4.790220 2.732368 1.764867 4.397862 4.861429 3.219180 3.735457 6.776230 6.672039 5.834686 6.102590 4.245912 4.971637 2.631401 3.044208 3.078954 0.000000 4.346859 3.569831 5.566050 4.756640 4.047698 4.003111 3.537164 6.194874 5.902934 4.173114 3.133261 2.269751 4.316037 4.597819 3.518485 3.738398 6.086412 5.889489 5.293078 5.482735 3.612675 4.319938 1.642753 2.153615 2.184099 0.999856 0.000000 5.605860 5.035228 6.891855 5.829677 5.069921 5.058328 4.339031 7.519652 7.400545 5.479819 3.389673 2.412098 5.320998 5.771013 3.733984 4.604427 7.629866 7.464394 6.665645 6.954308 4.818766 5.428940 3.147792 3.707932 3.628513 0.962118 1.582523 0.000000 5.103296 4.636223 5.862581 6.055552 4.204178 3.474172 4.047331 4.721537 5.952023 3.197332 4.247810 3.676325 2.718827 3.050614 5.106673 1.743060 6.027705 6.250041 4.106554 4.774293 2.883642 3.613878 3.611011 3.932633 3.215352 2.880064 3.000778 3.524499 0.000000 5.192168 4.483595 5.891248 6.206840 4.543234 3.809859 4.494567 4.271237 5.713156 2.424212 4.794622 4.169548 3.017496 3.047987 5.575286 2.162504 5.644853 5.790714 3.644173 4.334070 1.966999 2.650604 3.183587 3.604132 2.581708 3.139356 2.968184 3.735293 0.970942 0.000000 4.962288 4.489450 5.919333 5.732714 4.085103 3.564536 3.714716 5.449583 6.192200 3.734702 3.596848 2.893814 3.199026 3.642073 4.406482 2.290431 6.345441 6.464167 4.732449 5.270540 3.289074 4.037175 3.216341 3.602912 3.067272 1.945410 2.236201 2.575129 0.972698 1.544353 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5813,-1.3621,.0841;1.0084,-.495,1.0639;2.7836,-.7796,-.3485;1.7267,-2.6329,.5837;.6625,-1.4341,-1.1067;.3568,-.5306,-1.5194;-.1325,-2.0357,-.9554;1.2204,3.6857,-1.0636;3.0563,.892,.2462;-.608,2.9206,.3294;-1.4013,-2.9216,-.6117;-2.102,-2.3958,-.1657;-.1527,.7364,-2.0773;.2739,1.5146,-1.6745;-1.169,-3.6452,-.0206;-1.1165,.8367,-1.8835;2.985,1.7892,.6229;2.8573,1.6393,1.5657;.9072,2.9119,-.5839;1.6978,2.5341,-.1074;-1.472,2.7561,.7703;-1.7304,3.58,1.1945;-1.4601,.2337,2.0641;-.5727,-.1082,1.8644;-1.4498,1.1526,1.7391;-3.1194,-1.1518,.5636;-2.5539,-.6606,1.2258;-3.9496,-1.3707,.9978;-2.7099,1.0738,-1.2179;-2.5412,1.7348,-.527;-3.0258,.2847,-.745; 0.4888591 0.4458242 0.3097147 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= 1.76D-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 -1012.99547528010 -1012.99547528 1 1.009881074713e+03 -4.577489117122e+03 1.466856608587e+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. 1 Singlet-A 7.2992 169.86 0.0181 0.000 61 62 0.69524 -1012.72723293 2 Singlet-A 7.5807 163.55 0.0353 0.000 59 62 -0.12805 60 62 0.67968 3 Singlet-A 7.7286 160.42 0.0170 0.000 59 62 0.67609 60 62 0.12712 4 Singlet-A 7.8664 157.61 0.0615 0.000 57 62 0.64181 57 63 0.18660 57 64 0.16805 58 62 -0.12156 5 Singlet-A 7.9411 156.13 0.0320 0.000 56 62 0.14090 57 62 0.10194 58 62 0.47376 58 63 -0.28921 61 63 0.35665 6 Singlet-A 7.9773 155.42 0.0147 0.000 58 62 -0.31320 58 63 0.18416 61 63 0.57889 7 Singlet-A 8.0504 154.01 0.0025 0.000 55 62 0.51181 55 64 -0.12107 56 62 0.34898 56 63 -0.20110 58 62 -0.10397 61 63 -0.10102 8 Singlet-A 8.0692 153.65 0.0670 0.000 55 62 -0.40958 56 62 0.47360 56 63 -0.23219 9 Singlet-A 8.1744 151.67 0.0409 0.000 54 62 0.62162 54 63 0.14797 60 63 0.22640 10 Singlet-A 8.2543 150.21 0.0360 0.000 54 62 -0.21663 59 63 -0.15233 60 63 0.62863 11 Singlet-A 8.3956 147.68 0.0132 0.000 58 63 -0.12918 59 63 0.58503 60 63 0.13793 61 64 -0.28850 12 Singlet-A 8.4037 147.53 0.0020 0.000 59 63 0.28451 61 64 0.61543 61 65 -0.10158 13 Singlet-A 8.4351 146.99 0.0104 0.000 53 62 -0.13071 58 62 0.35114 58 63 0.52777 59 63 0.18043 14 Singlet-A 8.6051 144.08 0.0251 0.000 53 62 0.12452 56 62 0.33342 56 63 0.55542 56 66 0.13202 15 Singlet-A 8.6648 143.09 0.0052 0.000 53 62 -0.35474 60 64 0.56951 16 Singlet-A 8.6833 142.78 0.0033 0.000 52 62 0.10751 57 62 -0.25503 57 63 0.45534 57 64 0.38189 57 65 0.13734 60 64 -0.11858 17 Singlet-A 8.7003 142.51 0.0097 0.000 53 62 0.52423 57 63 0.11594 59 64 -0.17010 60 64 0.34464 18 Singlet-A 8.7883 141.08 0.0029 0.000 52 62 -0.19782 53 62 -0.15101 59 64 -0.15649 61 64 0.10516 61 65 0.59758 19 Singlet-A 8.8171 140.62 0.0082 0.000 52 62 0.59870 59 64 0.15016 61 65 0.25741 20 Singlet-A 8.8370 140.30 0.0030 0.000 51 62 0.10342 52 62 -0.19565 57 63 -0.13373 57 64 0.12201 59 64 0.58269 60 64 0.14916 61 65 0.12307 PT6624.600S Thu Sep 29 21:20:32 2022 -24.65122 -24.65040 -24.63801 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1.99919 2.00918 2.01736 2.02108 2.02802 2.07940 2.11237 2.14512 2.21356 2.22458 2.23573 2.25424 2.26457 2.28830 2.29231 2.32354 2.32475 2.35415 2.35712 2.37993 2.40053 2.41138 2.45791 2.48701 2.50971 2.54352 2.56120 2.57388 2.62645 2.64322 2.65281 2.67958 2.68113 2.69713 2.73230 2.77659 2.78762 2.79512 2.82942 2.86323 2.89069 3.04760 3.06193 3.07395 3.09326 3.09837 3.10360 3.10934 3.11705 3.12485 3.13229 3.14904 3.15789 3.16741 3.17027 3.19110 3.21301 3.23725 3.26896 3.27643 3.28314 3.29278 3.29956 3.30375 3.32924 3.33449 3.34443 3.45375 3.64645 3.65419 3.66102 3.69130 3.69608 3.72464 3.73094 3.75553 3.78110 3.78428 3.80547 3.80865 3.82439 3.83426 3.84255 3.87179 3.87815 3.88178 3.89016 3.89480 3.90557 3.91066 3.91847 3.93221 3.93501 3.96166 3.98452 4.08529 4.24613 4.26773 4.39819 4.65356 4.66991 4.97095 4.97726 4.98921 4.99385 5.00599 5.01999 5.02197 5.05834 5.07774 5.33660 5.36975 5.37345 5.37923 5.39076 5.44214 5.45922 5.47138 5.54801 5.61639 5.63401 5.64248 5.64819 5.65715 5.68032 5.72160 5.72617 5.80018 6.32900 6.34492 6.39945 6.40212 6.42637 6.46511 6.51014 6.65144 6.68853 14.56570 49.86385 49.87737 49.88317 49.89503 49.89704 49.92127 49.92657 49.94095 49.95940 66.83235 66.84666 66.85584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.926673 -0.444795 -0.380065 -0.344308 -0.864503 0.553205 0.533775 0.300351 0.303968 0.387331 -0.679605 0.413122 -0.712279 0.358180 0.279604 0.391167 -0.564329 0.255336 -0.780071 0.458841 -0.723541 0.309003 -0.610009 0.293447 0.355655 -0.752890 0.397032 0.307470 -0.631728 0.318005 0.345955 0.00000 -3.3583 4.3820 2.9768 6.2723 -82.3445 -61.7834 -88.9411 10.9360 -6.9694 0.3495 -4.6548 15.9062 -11.2514 10.9360 -6.9694 0.3495 -56.4289 69.0880 16.4655 -29.5283 -7.9375 40.3756 20.9375 11.7282 15.0985 -1.4747 -1819.0227 -1294.8746 -744.8289 74.6374 -104.4999 28.5528 -36.0740 20.8997 13.7935 -597.4471 -416.4177 -367.4137 -1.2126 -96.5074 27.6339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954753 RMSD=2.479e-09 PG=C01 [X(B1F3H18O9)] 0 1.3907852284 -1.2924559191 -0.9629361767 0 0.9857230579 -1.1162255829 0.3953586115 0 2.6486739162 -0.6866724084 -1.113610963 0 1.367759103 -2.620996724 -1.3095609941 0 0.4290450411 -0.5616366867 -1.8620319737 0 0.2433226379 0.4362018265 -1.6389225154 0 -0.439011163 -1.0568689817 -1.9962491128 0 1.7266683943 3.4719110567 1.0657458232 0 3.1827881489 0.2803543134 0.3012429162 0 -0.1422507223 2.2156903608 1.9589558701 0 -1.809877139 -1.8477875068 -2.0850066238 0 -2.4102759136 -1.6196437753 -1.340769487 0 -0.0961666494 1.8312162915 -1.2999274196 0 0.4532591454 2.1783880012 -0.5736750838 0 -1.6641644141 -2.7989328521 -2.0516374369 0 -1.0275720629 1.8911210256 -0.9751543356 0 3.2562998525 0.7866065295 1.1320270643 0 3.1421258954 0.12456268 1.8222232153 0 1.3217128324 2.5987732711 1.0424152758 0 2.0656603735 1.9387300033 1.1189884371 0 -1.0045757723 1.9080511976 2.3190898369 0 -1.1249784191 2.3457256979 3.1673419279 0 -1.3130857108 -0.8796263733 1.9068735466 0 -0.4925162523 -1.1227840819 1.4465535906 0 -1.180893165 0.0485146077 2.1737086589 0 -3.2090739777 -0.9503274781 0.0835523221 0 -2.554654731 -0.9996454348 0.8378830895 0 -4.0461061171 -1.3010356577 0.4030096255 0 -2.5446322728 1.8447832676 -0.118043 0 -2.2568423452 1.9533530506 0.8028905463 0 -2.954646978 0.9635145069 -0.1553960411 Gaussian 16 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3908,-1.2925,-.9629;.9857,-1.1162,.3954;2.6487,-.6867,-1.1136;1.3678,-2.621,-1.3096;.429,-.5616,-1.862;.2433,.4362,-1.6389;-.439,-1.0569,-1.9962;1.7267,3.4719,1.0657;3.1828,.2804,.3012;-.1423,2.2157,1.959;-1.8099,-1.8478,-2.085;-2.4103,-1.6196,-1.3408;-.0962,1.8312,-1.2999;.4533,2.1784,-.5737;-1.6642,-2.7989,-2.0516;-1.0276,1.8911,-.9752;3.2563,.7866,1.132;3.1421,.1246,1.8222;1.3217,2.5988,1.0424;2.0657,1.9387,1.119;-1.0046,1.9081,2.3191;-1.125,2.3457,3.1673;-1.3131,-.8796,1.9069;-.4925,-1.1228,1.4466;-1.1809,.0485,2.1737;-3.2091,-.9503,.0836;-2.5547,-.9996,.8379;-4.0461,-1.301,.403;-2.5446,1.8448,-.118;-2.2568,1.9534,.8029;-2.9546,.9635,-.1554; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF6 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.7890373355 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) -0.0330787947 0.000000 1.428320 0.000000 1.404265 2.286244 0.000000 1.373208 2.305870 2.328250 0.000000 1.505794 2.390245 2.345745 2.329672 0.000000 2.182174 2.664487 2.706014 3.274034 1.039208 0.000000 2.114567 2.784453 3.232630 2.486454 1.008360 1.680036 0.000000 5.189177 4.695681 4.784716 6.549383 5.150264 4.327941 5.880122 0.000000 2.698732 2.605070 1.795057 3.782441 3.601640 3.525477 4.492668 3.590374 0.000000 4.816092 3.849523 5.064942 6.029666 4.758138 4.032366 5.142116 2.422555 4.189203 0.000000 3.436812 3.808251 4.708553 3.361033 2.591655 3.103422 1.585151 7.122751 5.928734 5.970466 0.000000 3.833781 3.847126 5.149273 3.908610 3.074547 3.370012 2.152267 6.987815 6.130951 5.544539 0.983065 0.000000 3.475905 3.568178 3.729427 4.686723 2.513475 1.475207 2.990559 3.407494 3.964904 3.281808 4.133790 4.155142 0.000000 3.616246 3.475201 3.649650 4.940843 3.027901 2.052812 3.645100 2.445910 3.437782 2.601969 4.859629 4.818020 0.974597 0.000000 3.575956 3.980100 4.893068 3.126483 3.069686 3.778219 2.130459 7.780701 6.205724 6.599055 0.962820 1.566122 4.945904 5.607279 0.000000 3.997970 3.869857 4.492101 5.119438 2.987358 2.042682 3.174852 3.774919 4.685178 3.081906 3.977840 3.790912 0.988222 1.560951 4.853934 0.000000 3.491635 3.052699 2.753661 4.597793 4.333073 4.108403 5.180718 3.091121 0.975652 3.778391 6.554044 6.634368 4.271375 3.564199 6.870428 4.900176 0.000000 3.582213 2.868026 3.085566 4.527090 4.626598 4.525451 5.366661 3.712212 1.529479 3.895977 6.609005 6.623892 4.811136 4.145905 6.830377 5.322822 0.963176 0.000000 4.378113 3.785867 4.147702 5.725374 4.384160 3.609600 5.069255 0.962758 3.063985 1.769177 6.273717 6.115746 2.843606 1.882202 6.901004 3.176554 2.652283 3.169183 0.000000 3.902618 3.320039 3.495303 5.213063 4.220998 3.631057 4.995167 1.571112 2.160299 2.378471 6.294687 6.224664 3.245953 2.349975 6.812482 3.735745 1.656859 2.223628 0.997486 0.000000 5.172301 4.099790 5.644666 6.269558 5.063241 4.403346 5.266191 3.387658 4.924949 0.983841 5.843877 5.274011 3.732077 3.250608 6.457090 3.294368 4.563093 4.541238 2.742009 3.296594 0.000000 6.051829 4.911625 6.462387 7.136157 6.013514 5.349646 6.221806 3.717108 5.571098 1.562965 6.755872 6.139969 4.612989 4.063748 7.348196 4.168504 5.076313 4.995106 3.250484 3.813342 0.962075 0.000000 3.964487 2.761373 4.985589 4.534837 4.164227 4.089802 4.003722 5.374335 4.912890 3.309766 4.137541 3.506941 4.371857 4.315617 4.413253 4.008072 4.925038 4.567764 4.448451 4.469879 2.834827 3.468005 0.000000 3.062883 1.813903 4.075747 3.647113 3.480072 3.534411 3.443849 5.116739 4.097365 3.395682 3.838357 3.419626 4.052946 3.984163 4.052107 3.903150 4.218806 3.861039 4.159897 4.003053 3.195229 3.923223 0.971779 0.000000 4.272034 3.035354 5.100250 5.074947 4.387640 4.088380 4.377306 4.626137 4.754113 2.412788 4.704066 4.079913 4.052259 3.841215 5.118111 3.651581 4.617203 4.337951 3.747890 3.901981 1.873526 2.503520 0.974742 1.540960 0.000000 4.729788 4.209640 5.984641 5.067475 4.143946 4.099808 3.465570 6.699437 6.512900 4.790220 2.732368 1.764867 4.397862 4.861429 3.219180 3.735457 6.776230 6.672039 5.834686 6.102590 4.245912 4.971637 2.631401 3.044208 3.078954 0.000000 4.346859 3.569831 5.566050 4.756640 4.047698 4.003111 3.537164 6.194874 5.902934 4.173114 3.133261 2.269751 4.316037 4.597819 3.518485 3.738398 6.086412 5.889489 5.293078 5.482735 3.612675 4.319938 1.642753 2.153615 2.184099 0.999856 0.000000 5.605860 5.035228 6.891855 5.829677 5.069921 5.058328 4.339031 7.519652 7.400545 5.479819 3.389673 2.412098 5.320998 5.771013 3.733984 4.604427 7.629866 7.464394 6.665645 6.954308 4.818766 5.428940 3.147792 3.707932 3.628513 0.962118 1.582523 0.000000 5.103296 4.636223 5.862581 6.055552 4.204178 3.474172 4.047331 4.721537 5.952023 3.197332 4.247810 3.676325 2.718827 3.050614 5.106673 1.743060 6.027705 6.250041 4.106554 4.774293 2.883642 3.613878 3.611011 3.932633 3.215352 2.880064 3.000778 3.524499 0.000000 5.192168 4.483595 5.891248 6.206840 4.543234 3.809859 4.494567 4.271237 5.713156 2.424212 4.794622 4.169548 3.017496 3.047987 5.575286 2.162504 5.644853 5.790714 3.644173 4.334070 1.966999 2.650604 3.183587 3.604132 2.581708 3.139356 2.968184 3.735293 0.970942 0.000000 4.962288 4.489450 5.919333 5.732714 4.085103 3.564536 3.714716 5.449583 6.192200 3.734702 3.596848 2.893814 3.199026 3.642073 4.406482 2.290431 6.345441 6.464167 4.732449 5.270540 3.289074 4.037175 3.216341 3.602912 3.067272 1.945410 2.236201 2.575129 0.972698 1.544353 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5813,-1.3621,.0841;1.0084,-.495,1.0639;2.7836,-.7796,-.3485;1.7267,-2.6329,.5837;.6625,-1.4341,-1.1067;.3568,-.5306,-1.5194;-.1325,-2.0357,-.9554;1.2204,3.6857,-1.0636;3.0563,.892,.2462;-.608,2.9206,.3294;-1.4013,-2.9216,-.6117;-2.102,-2.3958,-.1657;-.1527,.7364,-2.0773;.2739,1.5146,-1.6745;-1.169,-3.6452,-.0206;-1.1165,.8367,-1.8835;2.985,1.7892,.6229;2.8573,1.6393,1.5657;.9072,2.9119,-.5839;1.6978,2.5341,-.1074;-1.472,2.7561,.7703;-1.7304,3.58,1.1945;-1.4601,.2337,2.0641;-.5727,-.1082,1.8644;-1.4498,1.1526,1.7391;-3.1194,-1.1518,.5636;-2.5539,-.6606,1.2258;-3.9496,-1.3707,.9978;-2.7099,1.0738,-1.2179;-2.5412,1.7348,-.527;-3.0258,.2847,-.745; 0.4888591 0.4458242 0.3097147 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= 4.06D-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= 741 740 740 740 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00280873862 -1013.04558969489 -0.042780956267 -1013.04580744384 -0.000217748953 -1013.04610204594 -0.000294602092 -1013.04612166118 -0.000019615246 -1013.04612293306 -0.000001271879 -1013.04612305050 -0.000000117436 -1013.04612306407 -0.000000013573 -1013.04612306425 -0.000000000182 -1013.04612306431 -0.000000000062 -1013.04612306 10 1.009733776158e+03 -4.577745929441e+03 1.467210071678e+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. PT3064.500S Thu Sep 29 21:26:56 2022 -24.64777 -24.64717 -24.63523 -19.16382 -19.16208 -19.16146 -19.15162 -19.14924 -19.14905 -19.13230 -19.13150 -19.12681 -6.85622 -1.20055 -1.15868 -1.15452 -1.06618 -1.05700 -1.04730 -1.04401 -1.03319 -1.03211 -1.02266 -1.01652 -1.00840 -0.59142 -0.58830 -0.57793 -0.57135 -0.56966 -0.55950 -0.55710 -0.55097 -0.54309 -0.53795 -0.52417 -0.50337 -0.49382 -0.46658 -0.45107 -0.44100 -0.43574 -0.43124 -0.41874 -0.41457 -0.40840 -0.40323 -0.39675 -0.39412 -0.38693 -0.37869 -0.37224 -0.36740 -0.36008 -0.35648 -0.34891 -0.34463 -0.34365 -0.33593 -0.33125 -0.32069 -0.02396 -0.00313 0.01186 0.02519 0.02974 0.04623 0.06052 0.06545 0.07509 0.08981 0.09092 0.10127 0.11136 0.11406 0.11938 0.12181 0.12516 0.13715 0.14766 0.14836 0.15790 0.16054 0.16308 0.16831 0.17691 0.18070 0.18655 0.19249 0.19845 0.19971 0.20454 0.21122 0.21489 0.22124 0.22385 0.22618 0.22879 0.23572 0.23879 0.24427 0.24915 0.25192 0.25659 0.26136 0.26726 0.26878 0.27835 0.28081 0.28214 0.29280 0.29829 0.30280 0.30344 0.31088 0.31214 0.32044 0.32541 0.34292 0.34952 0.35372 0.35808 0.37735 0.37934 0.39002 0.39681 0.40560 0.41621 0.42238 0.42877 0.42976 0.43604 0.44852 0.45835 0.46410 0.47077 0.48558 0.49216 0.50095 0.50230 0.50559 0.50827 0.52066 0.52814 0.53507 0.54086 0.54910 0.55240 0.56750 0.57287 0.57626 0.58863 0.59800 0.60942 0.61357 0.61857 0.63229 0.63488 0.64025 0.65332 0.66384 0.66442 0.66905 0.67793 0.68685 0.69967 0.71007 0.71274 0.72517 0.73451 0.74313 0.74955 0.75746 0.77050 0.78469 0.79215 0.81439 0.82030 0.82483 0.83858 0.83951 0.84250 0.84539 0.85279 0.86485 0.86918 0.87484 0.88641 0.89863 0.90815 0.91338 0.91876 0.92495 0.93288 0.93878 0.94743 0.95442 0.96228 0.97750 0.98811 0.99240 0.99777 1.00480 1.00852 1.01252 1.01490 1.01858 1.02362 1.02715 1.03220 1.03655 1.03980 1.05306 1.05709 1.06096 1.06572 1.07840 1.09226 1.09999 1.10499 1.11633 1.12153 1.12467 1.12946 1.13454 1.14338 1.14640 1.16247 1.16529 1.16656 1.18846 1.19881 1.20563 1.21011 1.21998 1.23368 1.24006 1.24869 1.25556 1.26480 1.27326 1.27691 1.29007 1.29287 1.31079 1.31485 1.31695 1.32329 1.33334 1.33741 1.33977 1.34901 1.36071 1.37471 1.38154 1.39307 1.39575 1.40775 1.41256 1.41603 1.42150 1.43403 1.43860 1.44670 1.45548 1.46197 1.47173 1.47457 1.47752 1.49692 1.50144 1.51086 1.51481 1.53428 1.53862 1.55636 1.55891 1.56996 1.57867 1.59568 1.60208 1.60927 1.62139 1.63283 1.64573 1.65353 1.66049 1.67956 1.68880 1.69841 1.70469 1.72153 1.72758 1.73157 1.75411 1.77588 1.78938 1.80964 1.83493 1.83794 1.87720 1.88599 1.90564 1.90786 1.92964 1.94079 1.98339 1.99230 2.01505 2.05319 2.07839 2.08099 2.09341 2.10491 2.13968 2.15598 2.17635 2.19204 2.20665 2.23288 2.23695 2.24082 2.25464 2.27166 2.30940 2.32427 2.35598 2.40708 2.42108 2.55225 2.58907 2.61581 2.66652 2.68256 2.69474 2.70805 2.72800 2.73807 2.74951 2.76680 2.76926 2.78276 2.79482 2.81962 2.82819 2.85838 2.86214 2.87364 2.91206 2.92427 2.96999 2.98518 2.99783 3.04976 3.09923 3.11413 3.12928 3.14533 3.17572 3.18126 3.18908 3.21049 3.21375 3.24460 3.26081 3.27169 3.28075 3.29870 3.31699 3.33531 3.34046 3.34580 3.35261 3.36421 3.37580 3.37933 3.38150 3.39633 3.40473 3.41740 3.42480 3.43239 3.44257 3.44562 3.45058 3.47507 3.48276 3.49131 3.50446 3.50856 3.51856 3.52317 3.52670 3.53560 3.55187 3.57359 3.59432 3.60638 3.61557 3.66094 3.68514 3.75476 3.76785 3.77848 3.80426 3.81001 3.81716 3.90176 3.92911 3.97328 3.98715 3.99886 4.01425 4.01894 4.02544 4.09477 4.10592 4.12450 4.14047 4.15804 4.16180 4.18199 4.18418 4.20651 4.21646 4.22321 4.22963 4.24763 4.26941 4.27668 4.29817 4.32001 4.33724 4.34482 4.35563 4.38130 4.39255 4.43383 4.61326 4.61756 4.62415 4.63263 4.63518 4.66049 4.67954 4.68256 4.69506 4.69850 4.71315 4.72999 4.73395 4.75391 4.76810 4.77978 4.78841 4.80184 4.80528 4.81364 4.81993 4.84666 4.85670 4.86093 4.87287 4.88573 4.91880 4.92953 4.95888 4.97923 4.98052 4.99766 5.00168 5.04844 5.05899 5.07061 5.08109 5.09942 5.11459 5.12135 5.14254 5.14597 5.15558 5.17188 5.18020 5.18458 5.19412 5.20071 5.22217 5.23275 5.23580 5.24608 5.25635 5.26232 5.26362 5.28450 5.28749 5.29170 5.31514 5.32235 5.33252 5.34411 5.34657 5.35673 5.36182 5.38707 5.39814 5.40084 5.40577 5.43887 5.44757 5.45604 5.46024 5.46765 5.47654 5.49920 5.50883 5.51764 5.52726 5.53537 5.54304 5.55671 5.56932 5.57250 5.58084 5.58268 5.59222 5.59773 5.60214 5.61537 5.63655 5.65673 5.67426 5.69204 5.70473 5.71367 5.73279 5.73733 5.75338 5.77211 5.77746 5.79163 5.81696 5.83244 5.86242 5.87266 5.88781 5.89717 5.94464 6.10292 6.40000 6.48400 6.49443 6.53581 6.57696 6.58869 6.65087 6.65662 6.66179 6.66233 6.70700 6.71909 6.74263 6.76533 6.78168 6.80862 6.87675 6.89978 6.90722 6.90982 6.93477 6.96573 6.96699 6.97324 6.98077 6.99126 7.00342 7.01079 7.01801 7.02730 7.03373 7.04523 7.06637 7.06921 7.08328 7.12391 7.13794 7.16874 7.20265 7.24881 7.33855 7.39100 7.43077 7.46191 7.48300 7.66421 8.01449 8.07200 14.34417 14.35179 14.35635 14.38185 14.38474 14.38703 14.39442 14.40083 14.40577 14.40644 14.41321 14.41920 14.42174 14.42607 14.42834 14.43105 14.43496 14.44232 14.44531 14.45569 14.45823 14.47937 14.48356 14.49051 14.49717 14.50148 14.59979 14.63987 14.64726 14.65198 14.65930 14.66977 14.67777 14.68613 14.69453 14.79154 14.95058 15.01285 15.01558 15.03493 15.03567 15.05130 15.06789 15.07666 15.08361 16.01662 19.34381 19.35956 19.36571 19.38142 19.38621 19.39326 19.40848 19.44671 19.45720 19.47478 19.52212 19.56176 19.59423 19.61412 19.69282 49.98515 50.00260 50.00752 50.02054 50.03537 50.04663 50.07219 50.08950 50.11253 66.99688 67.06980 67.09652 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.170882 -0.448982 -0.409494 -0.355178 -1.203102 0.703698 0.583392 0.259031 0.313573 0.425827 -0.679288 0.428552 -0.775146 0.353185 0.241074 0.413570 -0.572887 0.224718 -0.785691 0.531401 -0.687116 0.264997 -0.694711 0.343987 0.358416 -0.750644 0.479120 0.261870 -0.612057 0.294769 0.322235 -0.00000 -3.3160 4.2661 2.6773 6.0302 -81.4117 -61.7675 -87.6704 10.7960 -6.6360 0.5251 -4.4618 15.1823 -10.7205 10.7960 -6.6360 0.5251 -54.6233 67.0374 15.3053 -28.2590 -7.0829 38.2147 19.4604 11.2844 13.7564 -1.5520 -1806.5447 -1298.6758 -734.0546 75.4045 -99.8335 28.6042 -33.4684 20.5127 13.2778 -591.9154 -411.9434 -365.4418 -0.5016 -93.2528 26.1290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0461231 RMSD=2.921e-09 Dipole=-1.0079735,0.8556403,1.9698746 Quadrupole=-1.0532922,2.3236366,-1.2703444,10.9280603,1.6719613,7.9756844 PG=C01 [X(B1F3H18O9)] 0 1.3907852284 -1.2924559191 -0.9629361767 0 0.9857230579 -1.1162255829 0.3953586115 0 2.6486739162 -0.6866724084 -1.113610963 0 1.367759103 -2.620996724 -1.3095609941 0 0.4290450411 -0.5616366867 -1.8620319737 0 0.2433226379 0.4362018265 -1.6389225154 0 -0.439011163 -1.0568689817 -1.9962491128 0 1.7266683943 3.4719110567 1.0657458232 0 3.1827881489 0.2803543134 0.3012429162 0 -0.1422507223 2.2156903608 1.9589558701 0 -1.809877139 -1.8477875068 -2.0850066238 0 -2.4102759136 -1.6196437753 -1.340769487 0 -0.0961666494 1.8312162915 -1.2999274196 0 0.4532591454 2.1783880012 -0.5736750838 0 -1.6641644141 -2.7989328521 -2.0516374369 0 -1.0275720629 1.8911210256 -0.9751543356 0 3.2562998525 0.7866065295 1.1320270643 0 3.1421258954 0.12456268 1.8222232153 0 1.3217128324 2.5987732711 1.0424152758 0 2.0656603735 1.9387300033 1.1189884371 0 -1.0045757723 1.9080511976 2.3190898369 0 -1.1249784191 2.3457256979 3.1673419279 0 -1.3130857108 -0.8796263733 1.9068735466 0 -0.4925162523 -1.1227840819 1.4465535906 0 -1.180893165 0.0485146077 2.1737086589 0 -3.2090739777 -0.9503274781 0.0835523221 0 -2.554654731 -0.9996454348 0.8378830895 0 -4.0461061171 -1.3010356577 0.4030096255 0 -2.5446322728 1.8447832676 -0.118043 0 -2.2568423452 1.9533530506 0.8028905463 0 -2.954646978 0.9635145069 -0.1553960411