Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 9Agua-BF3 CONF158 water 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 scrf=(smd,Solvent=Water) 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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2326,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2845,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.662;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1557,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212130/Gau-25032.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212130/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF158 water 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 5 5 6 7 8 9 9 10 11 11 11 12 13 13 14 15 16 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 27 17 14 16 23 29 19 18 20 26 22 31 24 25 27 28 30 31 1.3897 1.3897 1.4003 1.4992 1.0588 1.0353 1.4227 1.4757 0.9626 0.9755 1.8683 0.9633 0.9852 0.9906 1.7996 1.7537 0.9841 0.9851 1.7561 1.68 1.7387 0.9626 0.9856 1.7538 0.9634 1.7787 0.9634 0.9633 0.9787 0.9627 0.9631 0.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 17 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 8 9 9 16 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 11 11 11 12 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 6 7 7 19 12 15 27 15 27 27 17 14 16 16 12 18 18 9 16 20 16 20 20 22 31 31 24 25 25 27 28 28 30 31 31 110.9233 109.8012 107.7773 109.705 107.9055 110.6977 115.9657 115.1624 106.4458 164.2191 113.3028 113.0101 96.6037 110.5979 104.3415 118.1815 163.255 103.9658 105.5882 106.0574 94.7866 104.2565 104.8506 123.7029 117.551 106.149 104.4718 100.3408 100.9187 103.9847 103.2753 103.3282 101.2757 100.8403 103.6651 92.8676 103.5982 103.8415 103.0495 95.2495 104.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 13 11 13 19 11 21 5 5 13 11 13 19 11 21 6 7 14 15 16 20 27 31 6 7 14 15 16 20 27 31 13 11 23 29 19 26 26 29 13 11 23 29 19 26 26 29 9 8 1 3 7 2 2 1 9 8 1 3 7 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.6672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8591 171.537 168.3362 171.3927 172.0277 174.0727 173.3239 178.7042 182.2167 178.7824 171.0791 180.966 189.6273 165.6486 184.5379 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 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 17 17 17 7 15 27 7 7 12 12 15 15 7 7 12 12 27 27 11 11 6 6 6 14 14 14 6 6 16 16 8 8 9 9 16 16 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 19 19 19 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 17 17 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 12 18 8 16 20 17 17 17 20 28 20 28 20 28 30 31 30 31 30 31 9 18 8 9 20 8 9 20 24 25 24 25 27 28 27 28 27 28 15 30 15 30 -57.0247 177.758 -176.8732 57.9096 63.0699 -62.1474 174.4706 -57.4363 66.6238 46.2199 174.313 -61.6269 -4.1964 -115.3396 124.5554 13.4122 11.5953 -95.0619 -166.7301 54.9949 -49.2429 -66.3626 165.572 37.4865 77.2756 -25.3292 -37.4336 -140.0384 -161.9461 95.4492 -29.7033 74.9022 101.6929 -153.7016 -135.0199 -30.4144 -2.826 103.307 161.8051 -56.0843 46.7164 53.133 -164.7564 -61.9557 59.1094 -46.4815 168.8568 63.2658 161.7994 -94.3017 31.4161 135.3149 -73.8361 30.0627 -117.3525 -13.8132 -9.9409 93.5984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1072.7882425977 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= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 74 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00145 0.00278 0.00299 0.00372 0.00495 0.00672 0.00709 0.00858 0.01036 0.01142 0.01229 0.01394 0.01646 0.01771 0.01974 0.02289 0.02359 0.02591 0.02649 0.02746 0.03167 0.03450 0.03546 0.03858 0.04183 0.04317 0.04495 0.04796 0.05038 0.05175 0.05406 0.05812 0.05976 0.06057 0.06129 0.06287 0.06589 0.06704 0.06871 0.07142 0.07552 0.07610 0.08393 0.08615 0.08898 0.09385 0.10286 0.10415 0.10810 0.11240 0.12188 0.12832 0.13706 0.14997 0.16323 0.16858 0.17955 0.19069 0.25326 0.25906 0.28884 0.33514 0.35281 0.39504 0.41089 0.44982 0.46364 0.47433 0.47982 0.49026 0.49701 0.49862 0.51306 0.52448 0.53644 0.54794 0.54881 0.54932 0.55063 0.55665 0.56192 0.57751 0.63326 0.88136 1.07860 1.25737 -1.30807126e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A57 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 D55 D56 D57 D58 2.63112 2.63421 2.71188 2.81544 1.94794 1.95906 2.88048 2.81323 1.82412 1.85472 3.43991 1.82467 1.86103 1.86616 3.48837 3.36789 1.85023 1.85540 3.48913 3.29516 3.44812 1.82397 1.86678 3.36007 1.83576 3.37523 1.82398 1.83501 1.84848 1.84513 1.82448 1.85960 1.95986 1.90386 1.89545 1.89743 1.89229 1.91472 2.01091 1.99327 1.87536 2.91503 1.89527 1.93143 1.70197 1.91394 1.81861 2.17998 2.82268 1.73426 1.81374 1.82275 1.66209 1.83723 1.92773 2.08146 2.08367 1.85524 1.97539 1.74642 1.60257 1.82916 1.93891 1.80430 2.24592 1.75563 1.85354 1.64002 1.79740 1.82368 1.87452 1.68365 1.83338 3.09020 3.09401 2.82526 2.99224 2.93975 2.90038 3.07346 3.06864 3.08325 3.17500 3.33577 2.96485 2.98965 3.24981 2.87276 3.29748 -0.91759 -3.10113 -3.05163 1.04801 1.16180 -1.02174 -2.79815 -0.68364 1.61262 1.24959 -2.91909 -0.62282 -0.83414 -2.70132 1.38472 -0.48246 -0.23395 -2.20394 -2.45835 1.23474 -0.44737 -1.10552 3.06525 0.69473 1.31822 -0.46302 -0.60310 -2.38434 -2.82557 1.67638 -0.71293 1.14474 1.41235 -3.01316 -2.61285 -0.75518 -0.05693 1.83572 -3.09354 -0.43363 1.30816 1.43043 -2.19284 -0.45105 2.51275 0.42802 -1.96635 2.23211 2.72433 -1.73193 0.51617 2.34309 -1.45410 0.37283 -2.70419 -0.80908 -0.74402 1.15109 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00017 -0.00009 0.00004 0.00001 -0.00019 -0.00011 0.00001 -0.00001 0.00009 0.00001 0.00002 0.00004 0.00037 -0.00037 -0.00002 0.00006 0.00007 -0.00008 -0.00037 0.00001 -0.00002 0.00014 0.00002 -0.00032 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00002 0.00009 -0.00002 0.00006 0.00019 0.00005 -0.00020 0.00028 -0.00023 -0.00011 -0.00003 -0.00013 0.00025 0.00027 0.00001 -0.00028 0.00000 0.00004 0.00001 0.00010 0.00003 -0.00019 -0.00006 0.00031 0.00032 -0.00053 0.00001 0.00040 0.00036 0.00122 0.00037 -0.00012 -0.00008 -0.00004 0.00004 -0.00048 -0.00018 0.00005 -0.00015 -0.00004 -0.00014 -0.00003 0.00070 0.00006 -0.00028 0.00021 0.00016 -0.00001 0.00026 0.00020 0.00054 0.00048 0.00010 -0.00006 0.00023 -0.00007 0.00016 -0.00014 0.00014 -0.00016 -0.00003 -0.00003 0.00009 -0.00030 -0.00029 -0.00017 0.00028 0.00032 0.00069 0.00073 0.00173 0.00161 -0.00212 -0.00233 -0.00195 -0.00043 -0.00031 -0.00051 0.00020 0.00025 -0.00003 0.00001 -0.00017 -0.00012 0.00000 -0.00006 0.00009 0.00003 0.00015 0.00009 0.00046 0.00051 -0.00015 -0.00010 0.00015 -0.00024 -0.00019 0.00006 0.00067 -0.00046 0.00035 -0.00077 0.00015 0.00016 0.00004 0.00005 -0.00024 -0.00023 -0.00059 -0.00113 -0.00017 -0.00070 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00003 0.00004 0.00009 -0.00000 0.00000 0.00008 0.00000 0.00002 0.00001 0.00008 -0.00018 0.00002 -0.00000 -0.00010 -0.00003 -0.00006 0.00000 0.00000 -0.00009 0.00000 0.00005 -0.00001 -0.00000 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00008 0.00001 -0.00003 -0.00011 0.00001 -0.00004 -0.00001 0.00012 0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00003 -0.00008 0.00006 -0.00014 0.00010 0.00017 -0.00002 -0.00003 -0.00004 0.00008 0.00006 0.00009 -0.00001 -0.00000 -0.00000 -0.00009 -0.00004 -0.00005 -0.00001 0.00002 0.00007 0.00005 -0.00002 0.00002 0.00016 -0.00006 -0.00011 -0.00002 -0.00011 -0.00014 -0.00025 0.00003 -0.00006 0.00002 0.00011 0.00017 0.00009 0.00015 0.00013 0.00018 -0.00012 -0.00021 -0.00022 -0.00009 -0.00017 -0.00018 0.00009 0.00010 -0.00006 -0.00005 0.00002 0.00002 -0.00013 0.00024 0.00003 -0.00020 -0.00014 -0.00024 0.00000 0.00002 0.00010 0.00012 0.00002 0.00004 0.00022 0.00014 0.00015 0.00007 0.00028 0.00020 0.00013 0.00013 0.00012 -0.00015 -0.00000 0.00019 -0.00007 0.00008 0.00030 0.00003 0.00030 0.00002 0.00016 0.00015 0.00003 0.00003 0.00017 0.00016 0.00006 -0.00006 -0.00000 -0.00013 0.00000 -0.00004 0.00016 -0.00008 0.00004 -0.00002 -0.00015 -0.00002 0.00001 -0.00000 0.00018 0.00001 0.00005 0.00005 0.00045 -0.00055 -0.00000 0.00006 -0.00004 -0.00011 -0.00043 0.00001 -0.00001 0.00005 0.00002 -0.00027 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00008 -0.00005 0.00007 0.00011 0.00006 -0.00022 0.00017 -0.00022 -0.00016 -0.00004 -0.00001 0.00026 0.00034 -0.00005 -0.00029 0.00003 0.00001 0.00002 0.00011 0.00006 -0.00027 0.00000 0.00016 0.00042 -0.00036 -0.00001 0.00037 0.00032 0.00130 0.00042 -0.00002 -0.00009 -0.00004 0.00004 -0.00057 -0.00022 0.00000 -0.00016 -0.00002 -0.00007 0.00003 0.00068 0.00008 -0.00012 0.00015 0.00005 -0.00003 0.00015 0.00006 0.00030 0.00051 0.00004 -0.00004 0.00034 0.00010 0.00026 0.00001 0.00027 0.00003 -0.00015 -0.00024 -0.00012 -0.00038 -0.00046 -0.00035 0.00037 0.00042 0.00063 0.00068 0.00175 0.00162 -0.00225 -0.00209 -0.00192 -0.00063 -0.00044 -0.00075 0.00021 0.00026 0.00007 0.00013 -0.00014 -0.00008 0.00022 0.00008 0.00024 0.00010 0.00043 0.00029 0.00059 0.00064 -0.00004 -0.00025 0.00015 -0.00004 -0.00026 0.00014 0.00097 -0.00043 0.00064 -0.00075 0.00031 0.00031 0.00007 0.00007 -0.00007 -0.00007 -0.00053 -0.00119 -0.00017 -0.00083 2.63112 2.63417 2.71204 2.81536 1.94797 1.95904 2.88032 2.81321 1.82413 1.85472 3.44008 1.82468 1.86108 1.86621 3.48883 3.36734 1.85022 1.85545 3.48909 3.29505 3.44769 1.82398 1.86677 3.36011 1.83579 3.37496 1.82399 1.83503 1.84847 1.84515 1.82449 1.85963 1.95988 1.90382 1.89545 1.89741 1.89237 1.91467 2.01098 1.99338 1.87542 2.91481 1.89545 1.93121 1.70181 1.91390 1.81860 2.18024 2.82302 1.73421 1.81345 1.82278 1.66209 1.83725 1.92784 2.08152 2.08340 1.85524 1.97555 1.74685 1.60221 1.82916 1.93929 1.80462 2.24722 1.75605 1.85351 1.63993 1.79737 1.82372 1.87395 1.68343 1.83338 3.09004 3.09399 2.82520 2.99227 2.94043 2.90046 3.07334 3.06879 3.08330 3.17497 3.33592 2.96490 2.98994 3.25032 2.87279 3.29744 -0.91725 -3.10104 -3.05137 1.04803 1.16208 -1.02171 -2.79831 -0.68388 1.61250 1.24920 -2.91955 -0.62318 -0.83377 -2.70090 1.38535 -0.48177 -0.23220 -2.20232 -2.46060 1.23265 -0.44929 -1.10615 3.06481 0.69398 1.31842 -0.46276 -0.60303 -2.38421 -2.82571 1.67629 -0.71271 1.14482 1.41259 -3.01306 -2.61242 -0.75489 -0.05634 1.83635 -3.09358 -0.43388 1.30830 1.43039 -2.19310 -0.45091 2.51372 0.42759 -1.96570 2.23136 2.72464 -1.73162 0.51624 2.34316 -1.45416 0.37276 -2.70471 -0.81027 -0.74420 1.15025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001673 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014356e-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 5 5 6 7 8 9 9 10 11 11 11 12 13 13 14 15 16 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 27 17 14 16 23 29 19 18 20 26 22 31 24 25 27 28 30 31 1.3923 1.394 1.4351 1.4899 1.0308 1.0367 1.5243 1.4887 0.9653 0.9815 1.8203 0.9656 0.9848 0.9875 1.846 1.7822 0.9791 0.9818 1.8464 1.7437 1.8247 0.9652 0.9879 1.7781 0.9714 1.7861 0.9652 0.971 0.9782 0.9764 0.9655 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 17 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 8 9 9 16 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 11 11 11 12 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 6 7 7 19 12 15 27 15 27 27 17 14 16 16 12 18 18 9 16 20 16 20 20 22 31 31 24 25 25 27 28 28 30 31 31 112.2916 109.0829 108.6011 108.715 108.4204 109.7051 115.2166 114.206 107.4503 167.0192 108.5912 110.6629 97.5156 109.6606 104.1985 124.9037 161.7278 99.3656 103.9196 104.436 95.2307 105.2658 110.4505 119.2588 119.3856 106.2974 113.1817 100.0627 91.8205 104.8033 111.0916 103.3788 128.6818 100.5902 106.1999 93.9663 102.9837 104.4891 107.402 96.4658 105.0448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 11 13 19 11 21 5 5 13 11 13 19 11 6 7 14 15 16 20 27 31 6 7 14 15 16 20 27 13 11 23 29 19 26 26 29 13 11 23 29 19 26 26 9 8 1 3 7 2 2 1 9 8 1 3 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2738 161.8757 171.4429 168.4352 166.1795 176.0962 175.82 176.6572 181.9139 191.1255 169.8732 171.2942 186.2006 164.5969 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 D55 D56 D57 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 17 17 17 7 15 27 7 7 12 12 15 15 7 7 12 12 27 27 11 11 6 6 6 14 14 14 6 6 16 16 8 8 9 9 16 16 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 19 19 19 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 17 17 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 29 29 29 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 12 18 8 16 20 17 17 17 20 28 20 28 20 28 30 31 30 31 30 31 9 18 8 9 20 8 9 20 24 25 24 25 27 28 27 28 27 28 15 30 15 -52.574 -177.6818 -174.8455 60.0467 66.5665 -58.5413 -160.3223 -39.1698 92.3964 71.5961 -167.2514 -35.6852 -47.7927 -154.7742 79.3389 -27.6427 -13.4042 -126.2764 -140.8528 70.7456 -25.6324 -63.3416 175.6261 39.8053 75.5282 -26.5293 -34.555 -136.6125 -161.8933 96.0493 -40.8479 65.5887 80.9217 -172.6416 -149.7052 -43.2686 -3.2619 105.1787 -177.247 -24.8451 74.9519 81.9576 -125.6404 -25.8435 143.9702 24.5238 -112.6633 127.8904 156.0927 -99.2323 29.5744 134.2493 -83.3135 21.3614 -154.9385 -46.3568 -42.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0331877725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.2661,-1.6092,.9616;-1.3136,-2.2422,1.6199;.9605,-2.0307,1.4605;-.3358,-1.8796,-.4106;-.387,-.1372,1.2185;-1.3034,.3096,.9327;.3638,.4447,.8066;-2.0789,3.0266,-2.0383;-.2327,3.601,-.4029;3.0021,-2.5135,-.5879;1.3652,1.2844,.1213;1.2089,2.2502,.2372;-2.5021,.944,.5028;-3.0015,.2267,.0507;2.297,1.0507,.3628;-2.2295,1.5737,-.2041;.5159,3.8596,.1668;.1186,3.9953,1.033;-1.5027,2.6346,-1.3743;-.9161,2.0065,-1.8567;3.0347,-1.7193,-1.1321;2.1083,-1.4975,-1.2762;-3.7088,-1.2141,-.6619;-3.7479,-1.8016,.1006;-2.9624,-1.55,-1.17;.2873,.8416,-2.3771;.8103,.9412,-1.5559;-.1556,-.006,-2.2667;3.7574,.2661,.6348;3.6318,-.1325,1.5025;3.584,-.4671,.0054; 0.000000 1.389692 0.000000 1.389650 2.289474 0.000000 1.400347 2.282695 2.281313 0.000000 1.499176 2.334730 2.336597 2.385893 0.000000 2.181434 2.642762 3.298606 2.744622 1.058830 0.000000 2.153925 3.270275 2.628893 2.715339 1.035349 1.677435 0.000000 5.811758 6.459777 6.859718 5.455077 4.845490 4.100016 4.552644 0.000000 5.386101 6.277284 6.050817 5.481558 4.077649 3.710001 3.432397 2.532414 0.000000 3.728274 4.855229 2.932132 3.402161 4.516207 5.368372 4.201927 7.655887 6.919935 0.000000 3.426474 4.675391 3.598243 3.631418 2.508999 2.954688 1.475674 4.422768 2.862609 4.196075 0.000000 4.194743 5.334521 4.459175 4.456547 3.034730 3.249864 2.073253 4.073174 2.076704 5.156501 0.985168 0.000000 3.424766 3.579465 4.664271 3.674177 2.480868 1.422687 2.924872 3.312622 3.609777 6.590895 3.900926 3.943129 0.000000 3.417990 3.377451 4.772919 3.428539 2.886473 1.915249 3.456017 3.613055 4.388424 6.630169 4.493508 4.675137 0.984062 0.000000 3.742176 5.045870 3.533629 4.014547 3.057370 3.719865 2.074048 5.368256 3.672828 3.755667 0.990587 1.624338 4.802342 5.371285 0.000000 3.917219 4.327473 5.092976 3.943789 2.888873 1.935911 3.003557 2.344780 2.852579 6.649952 3.620969 3.532042 0.985127 1.573258 4.591777 0.000000 5.581362 6.533850 6.047078 5.830665 4.230335 4.061914 3.477688 3.505583 0.975542 6.882428 2.711998 1.753710 4.209701 5.057976 3.331788 3.591669 0.000000 5.618190 6.426718 6.099525 6.066679 4.167443 3.951819 3.566290 3.898805 1.529991 7.301169 3.119943 2.206245 4.057033 4.990225 3.723619 3.592831 0.962634 0.000000 4.999534 5.725739 5.988986 4.761040 3.955987 3.281338 3.610489 0.962623 1.868309 6.885792 3.504918 3.177677 2.716639 3.174031 4.468103 1.738691 2.819592 3.205521 0.000000 4.630211 5.504236 5.551958 4.186786 3.785780 3.287870 3.342225 1.557487 2.263405 6.114903 3.104517 2.993246 3.035062 3.339846 4.020401 2.154898 3.094965 3.657386 0.985579 0.000000 3.910440 5.172539 3.334848 3.450609 4.442611 5.215284 3.946547 7.035178 6.285961 0.963329 3.657990 4.578822 6.357859 6.451478 3.232962 6.278294 6.257476 6.771148 6.293093 5.478616 0.000000 3.264698 4.544396 3.015185 2.620850 3.781611 4.447975 3.339665 6.211357 5.677828 1.518145 3.200700 4.140613 5.511942 5.553675 3.035692 5.422006 5.772064 6.281919 5.488449 4.664958 0.963426 0.000000 3.826759 3.464239 5.193648 3.447180 3.966124 3.263464 4.636185 4.747016 5.944425 6.835898 5.709779 6.082268 2.733186 1.756141 6.499969 3.188978 6.654095 6.682807 4.492926 4.427070 6.778737 5.856300 0.000000 3.591838 2.903188 4.906234 3.451066 3.913551 3.335433 4.738204 5.538207 6.465238 6.822240 5.972280 6.403620 3.041782 2.161891 6.689259 3.713617 7.087574 7.030216 5.186111 5.133411 6.894230 6.023555 0.963391 0.000000 3.437684 3.313873 4.747674 2.754010 3.786053 3.260655 4.353147 4.741284 5.879938 6.069798 5.332008 5.815721 3.038199 2.156021 6.064300 3.350785 6.568853 6.715446 4.436589 4.160287 5.999674 5.072134 0.963349 1.514819 0.000000 4.178530 5.296148 4.840543 3.414679 3.786982 3.710526 3.209285 3.238463 3.432512 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3.210762 0.000000 4.077250 5.197913 4.712877 3.678295 3.284558 3.225441 2.518470 3.637036 3.109581 4.885721 1.845968 2.295491 3.601331 3.360215 2.543421 3.251086 3.431468 4.167768 2.904691 2.087814 3.932359 3.631725 3.161802 3.979185 3.260585 0.978173 0.000000 4.219111 5.066576 5.183948 3.519547 3.654617 3.262270 3.274714 3.633629 4.041925 5.222925 3.192010 3.689785 3.137005 2.526076 3.896077 2.962326 4.618024 5.280707 3.087101 2.212468 4.353945 3.874440 1.871287 2.565962 2.320040 0.976402 1.545349 0.000000 4.255970 5.608233 3.570738 4.273130 4.208715 5.045927 3.433096 7.151510 5.402639 3.280558 2.714533 3.294666 6.335747 6.323438 1.743726 6.313730 4.935547 5.289331 6.271303 5.787279 2.761438 3.106106 6.036511 6.804508 5.470197 4.902958 3.979867 5.188967 0.000000 4.102134 5.363929 3.157934 4.373822 4.167974 5.110577 3.545869 7.610148 5.749106 3.538595 3.147596 3.662758 6.516250 6.594581 2.231528 6.575268 5.233668 5.420464 6.692202 6.312125 3.201780 3.418119 6.455345 7.241874 5.810854 5.581380 4.632297 5.794347 0.965474 0.000000 3.892399 5.239001 3.297053 3.639908 4.106408 4.906270 3.432623 7.249124 5.769277 2.315963 2.916319 3.703371 6.162360 6.016142 2.096525 6.242606 5.448998 5.854501 6.370302 5.791796 1.786092 2.221889 5.490470 6.180323 4.856402 4.688351 3.840748 4.825043 0.984059 1.547175 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:-1.5668,-.9778,-.9411;-1.7597,-2.2174,-1.545;-2.4655,-.0182,-1.4046;-1.7322,-1.1162,.4777;-.184,-.5123,-1.2426;.5644,-1.1844,-1.0176;.0662,.3913,-.8003;4.4816,-.317,.256;3.2344,1.4126,-.9339;-3.6182,1.1144,1.9174;.478,1.6458,-.1126;1.2442,2.0319,-.5961;1.7055,-2.1043,-.5992;1.415,-2.3142,.312;-.2661,2.2948,-.0967;2.4672,-1.4964,-.4793;2.8666,2.2447,-1.3022;2.8391,2.1095,-2.2575;3.5767,-.1231,-.0186;3.0673,.0523,.8095;-2.6577,1.1942,1.8599;-2.3677,.3828,1.4113;.485,-2.1623,1.8997;.3617,-2.8232,2.5922;-.4022,-1.9495,1.5672;1.7874,.3576,2.0053;1.2316,.866,1.3812;1.3434,-.509,2.0775;-1.7767,3.1409,.1106;-2.2701,3.0573,-.715;-2.1871,2.4869,.7208; 0.5052271 0.3838886 0.3171146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 1.21D-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 1.42299591e+00 9.29597327e-01 4.79439189e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.000794346 0.008029244 0.000677988 -0.007726185 -0.003625866 0.004289417 0.009233278 -0.002195494 0.003426164 -0.000081826 0.000235368 -0.009065078 -0.000380027 0.001960901 0.000525771 0.003896283 -0.003228559 0.000746287 -0.002233675 -0.003348590 0.000702778 -0.001760013 0.001449029 -0.001627591 -0.002814594 -0.001580140 -0.002314167 0.000118398 -0.002907118 0.001480153 0.001766943 0.001410966 -0.002110768 0.000546894 -0.000089091 0.000003437 -0.002882573 0.001565491 0.000917781 -0.000707691 -0.000126095 -0.000446471 -0.001112740 0.000686108 -0.000187501 -0.000122036 0.001147786 -0.000451986 0.002286875 0.000805427 -0.000397166 -0.000756540 0.001434545 0.003123192 0.001134973 0.000937857 0.001815723 0.000866408 -0.000522672 -0.000900052 0.002815753 0.001052229 -0.001242414 -0.004176174 0.001298928 -0.000691765 -0.001623627 0.001682285 -0.000559691 -0.001096782 -0.002159996 0.002888398 0.002638239 -0.001099176 -0.002680532 0.000010028 0.001476103 -0.002296924 0.001532925 0.000376962 0.003186284 -0.001369122 -0.003881308 -0.000190407 0.002323729 0.001330145 -0.000175501 0.000535349 -0.000766299 0.003195763 -0.000068123 -0.001348971 -0.001641124 0.009233278 0.002537572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04054315986 -1013.04054381044 -0.000000650582 -1013.04054381014 0.000000000301 -1013.04054381837 -0.000000008230 -1013.04054381861 -0.000000000243 -1013.04054382 5 1.009735223663e+03 -4.567811198480e+03 1.461414272041e+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) PT68574.500S Fri Sep 30 01:36:26 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 0.952149 -0.418574 -0.412726 -0.437420 -0.923984 0.563554 0.585611 0.352596 0.371588 0.302023 -0.967488 0.442683 -0.868524 0.436839 0.505092 0.454966 -0.668097 0.304314 -0.748742 0.392373 -0.589797 0.304063 -0.575208 0.300731 0.300480 -0.607167 0.361989 0.277166 -0.710543 0.309944 0.410111 -0.00000 -24.66059 -24.65070 -24.65021 -19.16375 -19.14001 -19.13276 -19.13224 -19.13075 -19.12996 -19.12643 -19.12570 -19.11657 -6.87263 -1.21136 -1.16815 -1.16571 -1.06499 -1.03170 -1.02819 -1.02426 -1.02093 -1.01179 -1.01026 -1.00513 -0.99745 -0.59610 -0.58046 -0.55725 -0.55181 -0.54638 -0.54107 -0.53615 -0.53143 -0.52999 -0.52843 -0.52512 -0.51295 -0.50096 -0.44631 -0.44223 -0.43104 -0.42756 -0.41761 -0.41592 -0.40897 -0.40475 -0.39941 -0.39820 -0.39324 -0.38708 -0.38032 -0.37859 -0.36780 -0.33952 -0.33607 -0.33136 -0.33024 -0.32976 -0.32728 -0.32291 -0.31860 -0.00585 0.01864 0.02290 0.02765 0.05438 0.06400 0.07104 0.07554 0.07998 0.10717 0.10837 0.11679 0.12107 0.12478 0.12977 0.13645 0.14489 0.15090 0.15887 0.16407 0.16486 0.16896 0.17696 0.18463 0.18662 0.18919 0.19419 0.20174 0.20611 0.21159 0.21190 0.21486 0.22099 0.23044 0.23870 0.24026 0.24696 0.24897 0.24917 0.25657 0.26307 0.26582 0.27078 0.27328 0.27618 0.27823 0.28170 0.28714 0.29255 0.29681 0.30121 0.30763 0.31557 0.31879 0.32410 0.33412 0.34231 0.35383 0.36427 0.36777 0.38114 0.38686 0.39864 0.41407 0.42207 0.42904 0.44423 0.45660 0.46387 0.47564 0.48846 0.50362 0.50861 0.51822 0.52640 0.53123 0.54502 0.55760 0.55952 0.56235 0.57749 0.57838 0.58803 0.59072 0.60380 0.60886 0.61142 0.63093 0.65233 0.66382 0.67412 0.68631 0.70012 0.71940 0.74468 0.78091 0.92412 0.93787 0.94686 0.95411 0.95613 0.97361 0.98728 0.99268 0.99563 1.00403 1.01010 1.01857 1.03338 1.04759 1.05691 1.06265 1.07436 1.08006 1.08188 1.09798 1.10659 1.11401 1.11929 1.12191 1.14410 1.14962 1.16270 1.18598 1.20461 1.22189 1.24650 1.25640 1.26337 1.27498 1.28728 1.28857 1.30049 1.32119 1.32688 1.32907 1.33499 1.34598 1.34924 1.35457 1.37283 1.37701 1.38102 1.39270 1.39819 1.40633 1.41023 1.42063 1.44042 1.44226 1.44755 1.46466 1.48051 1.48235 1.49622 1.50279 1.51696 1.52793 1.54728 1.55718 1.57949 1.58827 1.60109 1.60764 1.62142 1.63867 1.65501 1.66677 1.68034 1.69673 1.70427 1.71191 1.72841 1.74138 1.74746 1.76886 1.79576 1.80839 1.84581 1.85595 1.92362 1.98244 2.01000 2.01859 2.03119 2.03518 2.03923 2.04151 2.05761 2.11207 2.16359 2.21500 2.24059 2.24381 2.26864 2.28082 2.30250 2.32463 2.34200 2.36079 2.36671 2.39295 2.42095 2.43193 2.46139 2.48953 2.53865 2.57440 2.58434 2.59698 2.62968 2.68379 2.69872 2.70426 2.71308 2.72454 2.74857 2.76636 2.80350 2.82050 2.83479 2.86352 2.90352 2.96303 3.06738 3.07798 3.08355 3.08826 3.09891 3.10836 3.12137 3.12980 3.13381 3.14459 3.15837 3.16554 3.17296 3.18664 3.19941 3.20251 3.24922 3.28668 3.30565 3.31123 3.31324 3.32174 3.32832 3.33336 3.34567 3.36529 3.46457 3.63518 3.68942 3.69823 3.69892 3.71247 3.72651 3.73271 3.74646 3.77152 3.79913 3.80381 3.80811 3.82124 3.83296 3.84284 3.88034 3.90045 3.90758 3.91423 3.91845 3.92033 3.93044 3.94178 3.94797 3.95788 3.97458 4.00459 4.08167 4.23585 4.25260 4.39724 4.63225 4.65179 4.98847 5.00501 5.01415 5.01761 5.02244 5.05770 5.07133 5.07766 5.13434 5.35285 5.37884 5.39096 5.40904 5.42777 5.44352 5.45897 5.50112 5.56990 5.63251 5.64139 5.65276 5.66158 5.66977 5.67847 5.72293 5.74823 5.79306 6.31558 6.32604 6.34854 6.39507 6.41770 6.44181 6.52862 6.61175 6.63626 14.55458 49.87862 49.88196 49.89607 49.90845 49.91217 49.92587 49.93797 49.95917 49.99215 66.82923 66.83521 66.85355 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 0.930297 -0.390183 -0.402334 -0.438438 -0.850709 0.542265 0.580317 0.345609 0.382600 0.323131 -0.958960 0.453560 -0.740012 0.368594 0.501382 0.393029 -0.690481 0.306673 -0.729549 0.380050 -0.683257 0.343123 -0.689574 0.376796 0.317463 -0.701173 0.356129 0.368300 -0.714377 0.307864 0.411865 -0.00000 1.40396382e+00 -6.35200400e-01 7.89477630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5685 -1.6145 2.0067 4.4009 -65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332 17.0652 -14.3756 -2.6896 -11.3423 -11.4692 -26.1332 31.9939 -54.6295 -15.3593 -10.7620 2.2952 25.7175 8.7146 -12.6212 25.0273 1.4006 -1489.4025 -1686.4201 -848.4469 -192.9919 -100.1499 -18.5840 -190.1516 -86.9168 -163.4105 -686.7202 -474.6916 -315.9007 -50.5051 35.4832 1.3360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0405438 9.248E-9 1.539E-5 0.6508582,10.703874,-11.3547321,-9.5301987,17.5210685,11.8807245 C01 [X(B1F3H18O9)] -1.1953572 0.5958697 -1.1017846 0.000000292 0.000014458 0.000046139 0.000000939 0.000007079 -0.000001715 -0.000000642 0.000002221 -0.000001130 0.000004750 -0.000002271 -0.000034501 0.000008255 -0.000001362 -0.000045061 0.000008085 0.000004614 0.000013586 -0.000016993 -0.000023324 0.000034924 -0.000009594 -0.000003631 0.000005140 -0.000001891 0.000003663 -0.000016478 0.000005925 -0.000003757 0.000003318 -0.000018903 0.000015410 -0.000045226 -0.000014789 0.000024621 0.000028598 -0.000021562 0.000006743 -0.000000532 0.000017813 -0.000022309 -0.000008147 0.000023987 -0.000019042 0.000021869 0.000010805 0.000005403 -0.000000763 0.000005697 -0.000007493 0.000007021 -0.000003732 0.000002465 0.000002194 0.000018050 -0.000011564 -0.000011397 -0.000015337 -0.000010272 -0.000004595 0.000016518 0.000014320 -0.000003259 -0.000011710 -0.000000515 0.000010730 -0.000022447 -0.000011163 0.000012600 0.000003914 -0.000000488 -0.000014491 0.000009580 -0.000000290 0.000008965 0.000013853 0.000029869 -0.000002999 -0.000000568 -0.000005983 -0.000002866 -0.000007793 -0.000021089 0.000001957 0.000018387 0.000022837 -0.000011963 -0.000011548 0.000005136 0.000010727 -0.000009342 -0.000014286 -0.000002645 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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6963;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6272,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 9Agua-BF3 CONF158 water 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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6964;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6271,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; Optimization 9Agua-BF3 CONF158 water 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/water/CONF158/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 5 5 6 7 8 9 9 10 11 11 11 12 13 13 14 15 16 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 27 17 14 16 23 29 19 18 20 26 22 31 24 25 27 28 30 31 1.3923 1.394 1.4351 1.4899 1.0308 1.0367 1.5243 1.4887 0.9653 0.9815 1.8203 0.9656 0.9848 0.9875 1.846 1.7822 0.9791 0.9818 1.8464 1.7437 1.8247 0.9652 0.9879 1.7781 0.9714 1.7861 0.9652 0.971 0.9782 0.9764 0.9655 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 17 7 7 7 12 12 15 11 6 6 14 9 9 12 8 8 8 9 9 16 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 9 11 11 11 11 11 11 12 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 6 7 7 19 12 15 27 15 27 27 17 14 16 16 12 18 18 9 16 20 16 20 20 22 31 31 24 25 25 27 28 28 30 31 31 112.2916 109.0829 108.6011 108.715 108.4204 109.7051 115.2166 114.206 107.4503 167.0192 108.5912 110.6629 97.5156 109.6606 104.1985 124.9037 161.7278 99.3656 103.9196 104.436 95.2307 105.2658 110.4505 119.2588 119.3856 106.2974 113.1817 100.0627 91.8205 104.8033 111.0916 103.3788 128.6818 100.5902 106.1999 93.9663 102.9837 104.4891 107.402 96.4658 105.0448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 13 11 13 19 11 21 5 5 13 11 13 19 11 21 6 7 14 15 16 20 27 31 6 7 14 15 16 20 27 31 13 11 23 29 19 26 26 29 13 11 23 29 19 26 26 29 9 8 1 3 7 2 2 1 9 8 1 3 7 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2738 161.8757 171.4429 168.4352 166.1795 176.0962 175.82 176.6572 181.9139 191.1255 169.8732 171.2942 186.2006 164.5969 188.9315 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 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 19 19 17 17 17 7 15 27 7 7 12 12 15 15 7 7 12 12 27 27 11 11 6 6 6 14 14 14 6 6 16 16 8 8 9 9 16 16 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 19 19 19 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 17 17 19 19 19 19 19 19 23 23 23 23 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 27 12 15 27 14 16 14 16 12 18 8 16 20 17 17 17 20 28 20 28 20 28 30 31 30 31 30 31 9 18 8 9 20 8 9 20 24 25 24 25 27 28 27 28 27 28 15 30 15 30 -52.574 -177.6818 -174.8455 60.0467 66.5665 -58.5413 -160.3223 -39.1698 92.3964 71.5961 -167.2514 -35.6852 -47.7927 -154.7742 79.3389 -27.6427 -13.4042 -126.2764 -140.8528 70.7456 -25.6324 -63.3416 175.6261 39.8053 75.5282 -26.5293 -34.555 -136.6125 -161.8933 96.0493 -40.8479 65.5887 80.9217 -172.6416 -149.7052 -43.2686 -3.2619 105.1787 -177.247 -24.8451 74.9519 81.9576 -125.6404 -25.8435 143.9702 24.5238 -112.6633 127.8904 156.0927 -99.2323 29.5744 134.2493 -83.3135 21.3614 -154.9385 -46.3568 -42.6294 65.9523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00040 0.00107 0.00160 0.00166 0.00219 0.00242 0.00309 0.00347 0.00366 0.00436 0.00537 0.00564 0.00578 0.00628 0.00687 0.00760 0.00811 0.00829 0.00916 0.00958 0.01030 0.01038 0.01108 0.01147 0.01202 0.01300 0.01378 0.01424 0.01443 0.01540 0.01716 0.01797 0.01859 0.01918 0.01946 0.02056 0.02214 0.02289 0.02506 0.02558 0.02738 0.02877 0.03534 0.03803 0.04101 0.04384 0.04829 0.04974 0.05549 0.05633 0.06564 0.07354 0.07972 0.08259 0.09019 0.09218 0.10709 0.12647 0.14414 0.18936 0.19221 0.25080 0.28234 0.29917 0.31638 0.33897 0.36869 0.38994 0.41007 0.43210 0.43867 0.44505 0.45287 0.46348 0.46453 0.46604 0.48980 0.49667 0.50860 0.52482 0.52554 0.52647 0.52653 0.52683 0.53771 0.97951 Angle between quadratic step and forces= 79.24 degrees. 1 2 3 0.00107283 0.00000182 0.00000000 0.00000136 0.00000066 0.00000066 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 A57 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 D55 D56 D57 D58 2.63112 2.63421 2.71188 2.81544 1.94794 1.95906 2.88048 2.81323 1.82412 1.85472 3.43991 1.82467 1.86103 1.86616 3.48837 3.36789 1.85023 1.85540 3.48913 3.29516 3.44812 1.82397 1.86678 3.36007 1.83576 3.37523 1.82398 1.83501 1.84848 1.84513 1.82448 1.85960 1.95986 1.90386 1.89545 1.89743 1.89229 1.91472 2.01091 1.99327 1.87536 2.91503 1.89527 1.93143 1.70197 1.91394 1.81861 2.17998 2.82268 1.73426 1.81374 1.82275 1.66209 1.83723 1.92773 2.08146 2.08367 1.85524 1.97539 1.74642 1.60257 1.82916 1.93891 1.80430 2.24592 1.75563 1.85354 1.64002 1.79740 1.82368 1.87452 1.68365 1.83338 3.09020 3.09401 2.82526 2.99224 2.93975 2.90038 3.07346 3.06864 3.08325 3.17500 3.33577 2.96485 2.98965 3.24981 2.87276 3.29748 -0.91759 -3.10113 -3.05163 1.04801 1.16180 -1.02174 -2.79815 -0.68364 1.61262 1.24959 -2.91909 -0.62282 -0.83414 -2.70132 1.38472 -0.48246 -0.23395 -2.20394 -2.45835 1.23474 -0.44737 -1.10552 3.06525 0.69473 1.31822 -0.46302 -0.60310 -2.38434 -2.82557 1.67638 -0.71293 1.14474 1.41235 -3.01316 -2.61285 -0.75518 -0.05693 1.83572 -3.09354 -0.43363 1.30816 1.43043 -2.19284 -0.45105 2.51275 0.42802 -1.96635 2.23211 2.72433 -1.73193 0.51617 2.34309 -1.45410 0.37283 -2.70419 -0.80908 -0.74402 1.15109 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00018 -0.00006 -0.00001 -0.00023 0.00003 0.00066 -0.00000 0.00002 -0.00020 0.00001 0.00008 0.00007 0.00029 -0.00065 0.00005 0.00006 -0.00100 0.00008 -0.00074 0.00001 -0.00001 -0.00021 0.00004 -0.00051 0.00001 0.00001 -0.00000 0.00007 0.00003 0.00007 0.00007 0.00004 -0.00001 -0.00004 0.00008 -0.00014 0.00013 0.00014 0.00003 0.00017 -0.00096 -0.00097 -0.00016 -0.00013 0.00158 0.00047 0.00025 -0.00044 -0.00051 0.00002 -0.00052 -0.00001 0.00035 0.00093 -0.00166 0.00015 -0.00036 0.00165 0.00002 0.00001 0.00019 0.00013 0.00230 0.00086 0.00014 -0.00027 -0.00022 0.00001 -0.00164 -0.00048 -0.00011 -0.00015 -0.00034 0.00057 0.00018 0.00094 -0.00047 0.00007 0.00000 -0.00041 -0.00022 -0.00025 0.00007 0.00022 0.00094 -0.00006 -0.00013 0.00108 0.00079 0.00096 0.00067 0.00104 0.00075 0.00052 -0.00090 -0.00087 0.00019 -0.00124 -0.00121 0.00060 0.00086 0.00074 0.00100 0.00708 0.00689 -0.00860 -0.00613 -0.00682 -0.00391 -0.00205 -0.00378 0.00088 0.00118 0.00165 0.00195 -0.00034 -0.00004 0.00130 0.00083 -0.00079 -0.00127 0.00192 0.00144 0.00177 0.00161 0.00077 -0.00115 0.00073 0.00119 -0.00073 0.00115 0.00211 -0.00081 0.00160 -0.00132 0.00164 0.00153 -0.00052 -0.00064 -0.00011 -0.00023 -0.00107 -0.00302 -0.00091 -0.00286 -0.00006 -0.00004 0.00018 -0.00006 -0.00001 -0.00023 0.00003 0.00066 -0.00000 0.00002 -0.00020 0.00001 0.00008 0.00007 0.00029 -0.00065 0.00005 0.00006 -0.00100 0.00008 -0.00074 0.00001 -0.00001 -0.00021 0.00004 -0.00051 0.00001 0.00001 -0.00000 0.00007 0.00003 0.00007 0.00007 0.00004 -0.00001 -0.00004 0.00008 -0.00014 0.00013 0.00014 0.00003 0.00017 -0.00096 -0.00097 -0.00016 -0.00013 0.00158 0.00047 0.00024 -0.00044 -0.00051 0.00002 -0.00053 -0.00001 0.00035 0.00093 -0.00166 0.00015 -0.00036 0.00165 0.00002 0.00001 0.00019 0.00013 0.00230 0.00085 0.00013 -0.00027 -0.00022 0.00001 -0.00164 -0.00048 -0.00011 -0.00015 -0.00034 0.00057 0.00018 0.00094 -0.00047 0.00007 0.00000 -0.00041 -0.00022 -0.00025 0.00007 0.00022 0.00094 -0.00006 -0.00013 0.00108 0.00079 0.00096 0.00067 0.00104 0.00075 0.00052 -0.00090 -0.00087 0.00019 -0.00124 -0.00121 0.00060 0.00086 0.00074 0.00100 0.00708 0.00689 -0.00860 -0.00613 -0.00682 -0.00391 -0.00205 -0.00378 0.00088 0.00118 0.00165 0.00195 -0.00034 -0.00004 0.00130 0.00083 -0.00079 -0.00127 0.00192 0.00144 0.00177 0.00161 0.00077 -0.00115 0.00073 0.00119 -0.00073 0.00115 0.00212 -0.00081 0.00160 -0.00133 0.00164 0.00153 -0.00052 -0.00064 -0.00011 -0.00023 -0.00107 -0.00302 -0.00091 -0.00286 2.63106 2.63416 2.71206 2.81538 1.94793 1.95883 2.88050 2.81389 1.82412 1.85474 3.43970 1.82468 1.86111 1.86623 3.48866 3.36724 1.85027 1.85546 3.48813 3.29524 3.44738 1.82398 1.86677 3.35986 1.83581 3.37471 1.82398 1.83503 1.84847 1.84520 1.82451 1.85968 1.95993 1.90390 1.89543 1.89740 1.89237 1.91457 2.01104 1.99341 1.87540 2.91520 1.89431 1.93046 1.70181 1.91381 1.82019 2.18045 2.82293 1.73382 1.81323 1.82278 1.66156 1.83722 1.92808 2.08239 2.08201 1.85539 1.97503 1.74808 1.60259 1.82917 1.93910 1.80443 2.24822 1.75648 1.85367 1.63975 1.79719 1.82369 1.87288 1.68317 1.83327 3.09005 3.09367 2.82584 2.99242 2.94069 2.89991 3.07353 3.06864 3.08284 3.17478 3.33552 2.96491 2.98987 3.25075 2.87270 3.29735 -0.91651 -3.10034 -3.05067 1.04868 1.16285 -1.02099 -2.79763 -0.68454 1.61175 1.24977 -2.92033 -0.62403 -0.83354 -2.70046 1.38546 -0.48145 -0.22686 -2.19705 -2.46694 1.22861 -0.45419 -1.10943 3.06320 0.69096 1.31909 -0.46185 -0.60145 -2.38238 -2.82591 1.67634 -0.71163 1.14557 1.41156 -3.01443 -2.61093 -0.75374 -0.05516 1.83733 -3.09277 -0.43477 1.30889 1.43162 -2.19357 -0.44991 2.51487 0.42721 -1.96475 2.23078 2.72598 -1.73040 0.51565 2.34246 -1.45421 0.37260 -2.70526 -0.81210 -0.74494 1.14822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004508 0.001074 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.118807e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.6423675826 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) -0.0339701313 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392329 0.000000 1.393963 2.313898 0.000000 1.435066 2.303147 2.299189 0.000000 1.489865 2.341290 2.339940 2.391847 0.000000 2.142626 2.597516 3.269572 2.741345 1.030803 0.000000 2.135648 3.270155 2.634828 2.672118 1.036689 1.666792 0.000000 6.201039 6.768235 7.149025 6.268885 4.904282 4.209310 4.594897 0.000000 5.363345 6.204151 5.895524 5.749285 3.935235 3.725565 3.331388 2.441914 0.000000 4.093460 5.152000 3.694211 3.256657 4.942212 5.602972 4.635075 8.391451 7.428104 0.000000 3.427930 4.688633 3.619696 3.586384 2.524371 2.972576 1.488698 4.474061 2.885554 4.602426 0.000000 4.132670 5.289661 4.314897 4.463472 2.988435 3.314237 2.030002 4.089540 2.111516 5.549982 0.984817 0.000000 3.477677 3.593775 4.732621 3.735473 2.553237 1.524282 2.992660 3.410637 3.849467 6.710878 3.975800 4.161902 0.000000 3.499675 3.679223 4.824579 3.371592 2.867187 1.941083 3.221261 3.660044 4.330321 6.298173 4.091480 4.443299 0.979097 0.000000 3.621441 4.968775 3.449366 3.756956 3.033121 3.693609 2.056445 5.430176 3.705747 4.084914 0.987530 1.612296 4.846912 4.923101 0.000000 4.093331 4.418374 5.231855 4.323776 2.929178 2.001867 3.071045 2.447383 3.042689 7.042242 3.736982 3.736148 0.981833 1.549817 4.689479 0.000000 5.492762 6.432161 5.793352 5.967682 4.112328 4.140018 3.395500 3.405660 0.981475 7.327811 2.734857 1.782210 4.555959 5.049451 3.357068 3.851384 0.000000 5.538564 6.354379 5.778643 6.227563 4.128268 4.190518 3.572684 3.860448 1.547181 7.753472 3.223369 2.304335 4.668064 5.310273 3.787559 4.037655 0.965204 0.000000 5.295032 5.932407 6.200010 5.423728 3.974032 3.346338 3.633098 0.965283 1.820320 7.552919 3.569308 3.227771 2.786331 3.095654 4.540921 1.824667 2.785452 3.246743 0.000000 5.059741 5.830565 5.959804 4.950853 3.886039 3.336454 3.422465 1.562953 2.217617 6.859490 3.177165 3.036225 2.913731 2.928828 4.118529 2.102332 3.050655 3.700066 0.987860 0.000000 3.708445 4.902862 3.487608 2.846920 4.319282 4.931450 3.891105 7.471633 6.524483 0.965572 3.731899 4.685928 5.997043 5.593924 3.280106 6.243031 6.451383 6.928526 6.643140 5.931540 0.000000 2.833007 3.983695 2.845918 1.876824 3.551396 4.117348 3.288607 6.981185 6.159803 1.534717 3.466302 4.449107 5.178664 4.774028 3.216584 5.521023 6.182861 6.599337 6.134825 5.478223 0.971445 0.000000 3.699060 4.111884 4.921433 2.834104 3.611687 3.077868 3.739846 4.698935 5.326210 5.251051 4.307096 4.939319 2.781654 1.846366 4.941235 3.167390 5.945295 6.408736 4.170948 3.572328 4.598232 3.854045 0.000000 4.428211 4.688691 5.642270 3.430637 4.510462 3.969607 4.682947 5.358470 6.215180 5.639158 5.225126 5.875094 3.536660 2.562876 5.815413 3.953240 6.864828 7.347701 4.944022 4.332137 5.078611 4.372932 0.965208 0.000000 2.931224 3.405903 4.101030 1.910556 3.163590 2.863739 3.362165 5.313766 5.548363 4.455711 4.064851 4.821045 3.026500 2.238529 4.560903 3.553447 6.042419 6.450547 4.656420 4.076670 3.880175 3.054037 0.971048 1.548397 0.000000 4.659916 5.640633 5.463988 4.110095 3.897684 3.607058 3.291655 3.282385 3.441762 5.459031 2.803486 3.140972 3.584828 3.185063 3.519674 3.173793 3.958007 4.727211 2.743868 1.778071 4.525423 4.197373 2.838504 3.534774 3.210762 0.000000 4.077250 5.197913 4.712877 3.678295 3.284558 3.225441 2.518470 3.637036 3.109581 4.885721 1.845968 2.295491 3.601331 3.360215 2.543421 3.251086 3.431468 4.167768 2.904691 2.087814 3.932359 3.631725 3.161802 3.979185 3.260585 0.978173 0.000000 4.219111 5.066576 5.183948 3.519547 3.654617 3.262270 3.274714 3.633629 4.041925 5.222925 3.192010 3.689785 3.137005 2.526076 3.896077 2.962326 4.618024 5.280707 3.087101 2.212468 4.353945 3.874440 1.871287 2.565962 2.320040 0.976402 1.545349 0.000000 4.255970 5.608233 3.570738 4.273130 4.208715 5.045927 3.433096 7.151510 5.402639 3.280558 2.714533 3.294666 6.335747 6.323438 1.743726 6.313730 4.935547 5.289331 6.271303 5.787279 2.761438 3.106106 6.036511 6.804508 5.470197 4.902958 3.979867 5.188967 0.000000 4.102134 5.363929 3.157934 4.373822 4.167974 5.110577 3.545869 7.610148 5.749106 3.538595 3.147596 3.662758 6.516250 6.594581 2.231528 6.575268 5.233668 5.420464 6.692202 6.312125 3.201780 3.418119 6.455345 7.241874 5.810854 5.581380 4.632297 5.794347 0.965474 0.000000 3.892399 5.239001 3.297053 3.639908 4.106408 4.906270 3.432623 7.249124 5.769277 2.315963 2.916319 3.703371 6.162360 6.016142 2.096525 6.242606 5.448998 5.854501 6.370302 5.791796 1.786092 2.221889 5.490470 6.180323 4.856402 4.688351 3.840748 4.825043 0.984059 1.547175 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:-1.5668,-.9778,-.9411;-1.7597,-2.2174,-1.545;-2.4655,-.0182,-1.4046;-1.7322,-1.1162,.4777;-.184,-.5123,-1.2426;.5644,-1.1844,-1.0176;.0662,.3913,-.8003;4.4816,-.317,.256;3.2344,1.4126,-.9339;-3.6182,1.1144,1.9174;.478,1.6458,-.1126;1.2442,2.0319,-.5961;1.7055,-2.1043,-.5992;1.415,-2.3142,.312;-.2661,2.2948,-.0967;2.4672,-1.4964,-.4793;2.8666,2.2447,-1.3022;2.8391,2.1095,-2.2575;3.5767,-.1231,-.0186;3.0673,.0523,.8095;-2.6577,1.1942,1.8599;-2.3677,.3828,1.4113;.485,-2.1623,1.8997;.3617,-2.8232,2.5922;-.4022,-1.9495,1.5672;1.7874,.3576,2.0053;1.2316,.866,1.3812;1.3434,-.509,2.0775;-1.7767,3.1409,.1106;-2.2701,3.0573,-.715;-2.1871,2.4869,.7208; 0.5052271 0.3838886 0.3171146 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= 1.21D-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 Closed 1 1 1 -1013.04054381861 -1013.04054382 1 1.009735221743e+03 -4.567811204187e+03 1.461414279667e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 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= 4.34D+01 9.97D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D+00 1.49D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.20D-02 2.08D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.29D-04 9.56D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.38D-07 4.01D-05. 63 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.61D-10 1.30D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.17D-13 3.44D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.52D-16 1.70D-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 116.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.160 -1.922 117.469 -1.554 -2.914 112.448 110.488 -2.021 110.024 -0.820 -3.211 106.381 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10906.300S Fri Sep 30 02:00:55 2022 -24.66059 -24.65069 -24.65021 -19.16375 -19.14001 -19.13277 -19.13224 -19.13075 -19.12996 -19.12643 -19.12570 -19.11657 -6.87263 -1.21136 -1.16815 -1.16571 -1.06499 -1.03170 -1.02819 -1.02426 -1.02093 -1.01179 -1.01026 -1.00513 -0.99745 -0.59610 -0.58046 -0.55725 -0.55181 -0.54638 -0.54107 -0.53615 -0.53143 -0.52999 -0.52843 -0.52512 -0.51295 -0.50096 -0.44631 -0.44223 -0.43104 -0.42756 -0.41761 -0.41592 -0.40897 -0.40475 -0.39941 -0.39820 -0.39324 -0.38708 -0.38032 -0.37859 -0.36780 -0.33952 -0.33607 -0.33136 -0.33024 -0.32976 -0.32728 -0.32291 -0.31860 -0.00585 0.01864 0.02290 0.02765 0.05438 0.06400 0.07104 0.07554 0.07998 0.10717 0.10837 0.11679 0.12107 0.12478 0.12977 0.13645 0.14489 0.15090 0.15887 0.16407 0.16486 0.16896 0.17696 0.18463 0.18662 0.18919 0.19419 0.20174 0.20611 0.21159 0.21190 0.21486 0.22099 0.23044 0.23870 0.24026 0.24696 0.24897 0.24917 0.25657 0.26307 0.26582 0.27078 0.27328 0.27618 0.27823 0.28170 0.28714 0.29255 0.29681 0.30121 0.30763 0.31557 0.31879 0.32410 0.33412 0.34231 0.35383 0.36427 0.36777 0.38114 0.38686 0.39864 0.41407 0.42207 0.42904 0.44423 0.45660 0.46387 0.47564 0.48846 0.50362 0.50861 0.51822 0.52640 0.53123 0.54502 0.55760 0.55952 0.56235 0.57749 0.57838 0.58803 0.59072 0.60380 0.60886 0.61142 0.63093 0.65233 0.66382 0.67412 0.68631 0.70012 0.71940 0.74468 0.78091 0.92412 0.93787 0.94686 0.95411 0.95613 0.97361 0.98728 0.99268 0.99563 1.00403 1.01010 1.01857 1.03338 1.04759 1.05691 1.06265 1.07436 1.08006 1.08188 1.09798 1.10659 1.11401 1.11929 1.12191 1.14410 1.14962 1.16270 1.18598 1.20461 1.22189 1.24650 1.25640 1.26337 1.27498 1.28728 1.28857 1.30049 1.32119 1.32688 1.32907 1.33499 1.34598 1.34924 1.35457 1.37283 1.37701 1.38102 1.39270 1.39819 1.40633 1.41023 1.42063 1.44042 1.44226 1.44755 1.46466 1.48051 1.48235 1.49622 1.50279 1.51696 1.52793 1.54728 1.55718 1.57949 1.58827 1.60109 1.60764 1.62142 1.63867 1.65501 1.66677 1.68034 1.69673 1.70427 1.71191 1.72841 1.74138 1.74746 1.76886 1.79576 1.80839 1.84581 1.85595 1.92362 1.98244 2.01000 2.01859 2.03119 2.03518 2.03923 2.04151 2.05761 2.11207 2.16359 2.21500 2.24059 2.24381 2.26864 2.28082 2.30250 2.32463 2.34200 2.36079 2.36671 2.39295 2.42095 2.43193 2.46139 2.48953 2.53865 2.57440 2.58434 2.59698 2.62968 2.68378 2.69872 2.70425 2.71308 2.72454 2.74857 2.76636 2.80350 2.82050 2.83479 2.86352 2.90352 2.96303 3.06738 3.07798 3.08355 3.08826 3.09891 3.10836 3.12137 3.12980 3.13381 3.14459 3.15837 3.16554 3.17296 3.18664 3.19941 3.20251 3.24923 3.28668 3.30565 3.31123 3.31324 3.32174 3.32832 3.33336 3.34567 3.36529 3.46457 3.63518 3.68942 3.69823 3.69892 3.71247 3.72651 3.73271 3.74646 3.77152 3.79913 3.80381 3.80811 3.82124 3.83296 3.84284 3.88034 3.90045 3.90758 3.91423 3.91845 3.92033 3.93044 3.94178 3.94797 3.95788 3.97458 4.00459 4.08167 4.23585 4.25260 4.39724 4.63225 4.65179 4.98847 5.00501 5.01415 5.01761 5.02244 5.05770 5.07133 5.07766 5.13434 5.35285 5.37884 5.39096 5.40904 5.42777 5.44352 5.45897 5.50112 5.56990 5.63251 5.64139 5.65276 5.66158 5.66976 5.67847 5.72293 5.74823 5.79306 6.31558 6.32604 6.34854 6.39507 6.41770 6.44181 6.52862 6.61175 6.63626 14.55458 49.87862 49.88196 49.89607 49.90845 49.91216 49.92587 49.93797 49.95917 49.99215 66.82923 66.83521 66.85355 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 0.930295 -0.390182 -0.402333 -0.438438 -0.850708 0.542265 0.580317 0.345609 0.382600 0.323131 -0.958959 0.453559 -0.740010 0.368593 0.501382 0.393029 -0.690482 0.306673 -0.729550 0.380050 -0.683258 0.343124 -0.689574 0.376796 0.317464 -0.701173 0.356129 0.368300 -0.714378 0.307864 0.411866 -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 0.930295 -0.390182 -0.402333 -0.438438 0.271873 -0.004017 0.021612 -0.001208 -0.003891 -0.017003 0.004685 0.023256 0.005352 -0.00000 1.40396165e+00 -6.35203961e-01 7.89475447e-01 1.18159660e+02 -1.92182356e+00 1.17469413e+02 -1.55406924e+00 -2.91383564e+00 1.12448333e+02 -10.1260 -5.2463 -0.0008 0.0004 0.0012 10.3296 29.8434 42.1403 46.6515 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 29.4697 41.6825 46.4135 52.2526 62.5622 65.4070 66.4460 79.8655 84.1626 92.7390 102.2682 139.5897 148.5438 151.9539 157.6375 190.9116 200.1399 203.7385 211.3404 221.0872 226.3628 241.9882 247.3706 257.4524 268.4845 279.8834 285.5346 307.0958 307.6903 317.0763 345.6294 356.9301 375.1776 383.5413 422.3791 431.2833 455.0898 490.4481 503.0742 506.0766 510.0842 541.9397 547.6681 607.6799 628.3491 697.1085 718.0144 735.6844 744.6704 761.5474 789.4871 834.1546 844.7416 879.7819 909.3959 972.2382 990.7943 1055.0660 1187.4425 1366.1465 1587.2590 1588.6688 1599.5280 1608.7618 1618.9766 1630.5889 1644.3348 1650.0283 1747.5946 2367.7499 2583.1361 3319.8363 3332.4084 3393.1706 3428.2058 3460.9752 3490.0437 3529.7134 3544.1468 3587.7406 3690.2729 3705.5050 3824.5506 3827.8530 3829.5047 3834.3371 3841.9972 7.4520 5.7716 5.5966 6.2146 8.8436 7.3457 7.2974 6.4169 6.9036 7.4377 7.6171 5.0448 4.0953 4.0443 4.9256 5.8708 4.0886 4.0803 5.4616 5.6201 5.0129 1.7345 5.3423 2.7353 1.3168 1.1414 3.8473 1.2358 1.2229 1.3319 1.2793 3.5283 3.9054 1.1996 1.0881 1.0751 1.1997 5.4265 3.2231 1.9309 1.9021 1.2376 1.0515 1.0531 1.0722 1.0509 1.0520 5.5720 1.0789 1.1394 1.0935 1.0661 1.0358 1.0421 8.1802 1.1239 6.1285 6.2621 1.1045 1.1150 1.0790 1.0719 1.0719 1.0792 1.0704 1.0704 1.0699 1.0672 1.0597 1.1365 1.0601 1.0605 1.0670 1.0737 1.0667 1.0632 1.0588 1.0741 1.0532 1.0793 1.0554 1.0539 1.0670 1.0670 1.0677 1.0729 1.0749 0.0038 0.0059 0.0071 0.0100 0.0204 0.0185 0.0190 0.0241 0.0288 0.0377 0.0469 0.0579 0.0532 0.0550 0.0721 0.1261 0.0965 0.0998 0.1437 0.1619 0.1513 0.0598 0.1926 0.1068 0.0559 0.0527 0.1848 0.0687 0.0682 0.0789 0.0900 0.2648 0.3239 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0405438 7.631E-9 1.54E-5 0.2345275 0.2608631 -1012.7796807 -1012.7787365 -1012.8616863 0.6508536,10.703874,-11.3547276,-9.5302058,17.5210716,11.8807203 C01 [X(B1F3H18O9)] -1.1953594 0.5958671 -1.1017813 2.248468 -0.0332747 0.0115648 -0.0549558 2.4314747 -0.0760068 -0.0179364 -0.0428586 2.3634253 -0.9459676 -0.2039844 0.310464 -0.191441 -0.7262326 0.19156 0.2989027 0.1732474 -0.8431829 -1.1461309 0.1032403 -0.2975563 0.0931277 -0.6224615 0.0592011 -0.2718228 0.0518413 -0.7442838 -0.7778133 0.0586691 0.0076737 0.0568957 -0.8113917 -0.2889621 0.0170903 -0.3127899 -1.2576686 -1.5387167 0.04387 0.0000748 0.0524256 -1.4630797 0.3607321 0.0442212 0.3720595 -0.9987512 1.4339869 -0.377077 0.4612056 -0.33858 0.4477846 -0.1040808 0.4381459 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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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6963;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6272,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6964;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6271,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF158 water 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 1083.6423675826 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) -0.0339701313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392329 0.000000 1.393963 2.313898 0.000000 1.435066 2.303147 2.299189 0.000000 1.489865 2.341290 2.339940 2.391847 0.000000 2.142626 2.597516 3.269572 2.741345 1.030803 0.000000 2.135648 3.270155 2.634828 2.672118 1.036689 1.666792 0.000000 6.201039 6.768235 7.149025 6.268885 4.904282 4.209310 4.594897 0.000000 5.363345 6.204151 5.895524 5.749285 3.935235 3.725565 3.331388 2.441914 0.000000 4.093460 5.152000 3.694211 3.256657 4.942212 5.602972 4.635075 8.391451 7.428104 0.000000 3.427930 4.688633 3.619696 3.586384 2.524371 2.972576 1.488698 4.474061 2.885554 4.602426 0.000000 4.132670 5.289661 4.314897 4.463472 2.988435 3.314237 2.030002 4.089540 2.111516 5.549982 0.984817 0.000000 3.477677 3.593775 4.732621 3.735473 2.553237 1.524282 2.992660 3.410637 3.849467 6.710878 3.975800 4.161902 0.000000 3.499675 3.679223 4.824579 3.371592 2.867187 1.941083 3.221261 3.660044 4.330321 6.298173 4.091480 4.443299 0.979097 0.000000 3.621441 4.968775 3.449366 3.756956 3.033121 3.693609 2.056445 5.430176 3.705747 4.084914 0.987530 1.612296 4.846912 4.923101 0.000000 4.093331 4.418374 5.231855 4.323776 2.929178 2.001867 3.071045 2.447383 3.042689 7.042242 3.736982 3.736148 0.981833 1.549817 4.689479 0.000000 5.492762 6.432161 5.793352 5.967682 4.112328 4.140018 3.395500 3.405660 0.981475 7.327811 2.734857 1.782210 4.555959 5.049451 3.357068 3.851384 0.000000 5.538564 6.354379 5.778643 6.227563 4.128268 4.190518 3.572684 3.860448 1.547181 7.753472 3.223369 2.304335 4.668064 5.310273 3.787559 4.037655 0.965204 0.000000 5.295032 5.932407 6.200010 5.423728 3.974032 3.346338 3.633098 0.965283 1.820320 7.552919 3.569308 3.227771 2.786331 3.095654 4.540921 1.824667 2.785452 3.246743 0.000000 5.059741 5.830565 5.959804 4.950853 3.886039 3.336454 3.422465 1.562953 2.217617 6.859490 3.177165 3.036225 2.913731 2.928828 4.118529 2.102332 3.050655 3.700066 0.987860 0.000000 3.708445 4.902862 3.487608 2.846920 4.319282 4.931450 3.891105 7.471633 6.524483 0.965572 3.731899 4.685928 5.997043 5.593924 3.280106 6.243031 6.451383 6.928526 6.643140 5.931540 0.000000 2.833007 3.983695 2.845918 1.876824 3.551396 4.117348 3.288607 6.981185 6.159803 1.534717 3.466302 4.449107 5.178664 4.774028 3.216584 5.521023 6.182861 6.599337 6.134825 5.478223 0.971445 0.000000 3.699060 4.111884 4.921433 2.834104 3.611687 3.077868 3.739846 4.698935 5.326210 5.251051 4.307096 4.939319 2.781654 1.846366 4.941235 3.167390 5.945295 6.408736 4.170948 3.572328 4.598232 3.854045 0.000000 4.428211 4.688691 5.642270 3.430637 4.510462 3.969607 4.682947 5.358470 6.215180 5.639158 5.225126 5.875094 3.536660 2.562876 5.815413 3.953240 6.864828 7.347701 4.944022 4.332137 5.078611 4.372932 0.965208 0.000000 2.931224 3.405903 4.101030 1.910556 3.163590 2.863739 3.362165 5.313766 5.548363 4.455711 4.064851 4.821045 3.026500 2.238529 4.560903 3.553447 6.042419 6.450547 4.656420 4.076670 3.880175 3.054037 0.971048 1.548397 0.000000 4.659916 5.640633 5.463988 4.110095 3.897684 3.607058 3.291655 3.282385 3.441762 5.459031 2.803486 3.140972 3.584828 3.185063 3.519674 3.173793 3.958007 4.727211 2.743868 1.778071 4.525423 4.197373 2.838504 3.534774 3.210762 0.000000 4.077250 5.197913 4.712877 3.678295 3.284558 3.225441 2.518470 3.637036 3.109581 4.885721 1.845968 2.295491 3.601331 3.360215 2.543421 3.251086 3.431468 4.167768 2.904691 2.087814 3.932359 3.631725 3.161802 3.979185 3.260585 0.978173 0.000000 4.219111 5.066576 5.183948 3.519547 3.654617 3.262270 3.274714 3.633629 4.041925 5.222925 3.192010 3.689785 3.137005 2.526076 3.896077 2.962326 4.618024 5.280707 3.087101 2.212468 4.353945 3.874440 1.871287 2.565962 2.320040 0.976402 1.545349 0.000000 4.255970 5.608233 3.570738 4.273130 4.208715 5.045927 3.433096 7.151510 5.402639 3.280558 2.714533 3.294666 6.335747 6.323438 1.743726 6.313730 4.935547 5.289331 6.271303 5.787279 2.761438 3.106106 6.036511 6.804508 5.470197 4.902958 3.979867 5.188967 0.000000 4.102134 5.363929 3.157934 4.373822 4.167974 5.110577 3.545869 7.610148 5.749106 3.538595 3.147596 3.662758 6.516250 6.594581 2.231528 6.575268 5.233668 5.420464 6.692202 6.312125 3.201780 3.418119 6.455345 7.241874 5.810854 5.581380 4.632297 5.794347 0.965474 0.000000 3.892399 5.239001 3.297053 3.639908 4.106408 4.906270 3.432623 7.249124 5.769277 2.315963 2.916319 3.703371 6.162360 6.016142 2.096525 6.242606 5.448998 5.854501 6.370302 5.791796 1.786092 2.221889 5.490470 6.180323 4.856402 4.688351 3.840748 4.825043 0.984059 1.547175 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:-1.5668,-.9778,-.9411;-1.7597,-2.2174,-1.545;-2.4655,-.0182,-1.4046;-1.7322,-1.1162,.4777;-.184,-.5123,-1.2426;.5644,-1.1844,-1.0176;.0662,.3913,-.8003;4.4816,-.317,.256;3.2344,1.4126,-.9339;-3.6182,1.1144,1.9174;.478,1.6458,-.1126;1.2442,2.0319,-.5961;1.7055,-2.1043,-.5992;1.415,-2.3142,.312;-.2661,2.2948,-.0967;2.4672,-1.4964,-.4793;2.8666,2.2447,-1.3022;2.8391,2.1095,-2.2575;3.5767,-.1231,-.0186;3.0673,.0523,.8095;-2.6577,1.1942,1.8599;-2.3677,.3828,1.4113;.485,-2.1623,1.8997;.3617,-2.8232,2.5922;-.4022,-1.9495,1.5672;1.7874,.3576,2.0053;1.2316,.866,1.3812;1.3434,-.509,2.0775;-1.7767,3.1409,.1106;-2.2701,3.0573,-.715;-2.1871,2.4869,.7208; 0.5052271 0.3838886 0.3171146 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= 1.21D-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 Closed 1 1 1 -1013.04054381860 -1013.04054381862 -0.000000000016 -1013.04054382 2 1.009735223550e+03 -4.567811200271e+03 1.461414273945e+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. PT222.100S Fri Sep 30 02:01:25 2022 -24.66059 -24.65070 -24.65021 -19.16375 -19.14001 -19.13276 -19.13224 -19.13075 -19.12996 -19.12643 -19.12570 -19.11657 -6.87263 -1.21136 -1.16815 -1.16571 -1.06499 -1.03170 -1.02819 -1.02426 -1.02093 -1.01179 -1.01026 -1.00513 -0.99745 -0.59610 -0.58046 -0.55725 -0.55181 -0.54638 -0.54107 -0.53615 -0.53143 -0.52999 -0.52843 -0.52512 -0.51295 -0.50096 -0.44631 -0.44223 -0.43104 -0.42756 -0.41761 -0.41592 -0.40897 -0.40475 -0.39941 -0.39820 -0.39324 -0.38708 -0.38032 -0.37859 -0.36780 -0.33952 -0.33607 -0.33136 -0.33024 -0.32976 -0.32728 -0.32291 -0.31860 -0.00585 0.01864 0.02290 0.02765 0.05438 0.06400 0.07104 0.07554 0.07998 0.10717 0.10837 0.11679 0.12107 0.12478 0.12977 0.13645 0.14489 0.15090 0.15887 0.16407 0.16486 0.16896 0.17696 0.18463 0.18662 0.18919 0.19419 0.20174 0.20611 0.21159 0.21190 0.21486 0.22099 0.23044 0.23870 0.24026 0.24696 0.24897 0.24917 0.25657 0.26307 0.26582 0.27078 0.27328 0.27618 0.27823 0.28170 0.28714 0.29255 0.29681 0.30121 0.30763 0.31557 0.31879 0.32410 0.33412 0.34231 0.35383 0.36427 0.36777 0.38114 0.38686 0.39864 0.41407 0.42207 0.42904 0.44423 0.45660 0.46387 0.47564 0.48846 0.50362 0.50861 0.51822 0.52640 0.53123 0.54502 0.55760 0.55952 0.56235 0.57749 0.57838 0.58803 0.59072 0.60380 0.60886 0.61142 0.63093 0.65233 0.66382 0.67412 0.68631 0.70012 0.71940 0.74468 0.78091 0.92412 0.93787 0.94686 0.95411 0.95613 0.97361 0.98728 0.99268 0.99563 1.00403 1.01010 1.01857 1.03338 1.04759 1.05691 1.06265 1.07436 1.08006 1.08188 1.09798 1.10659 1.11401 1.11929 1.12191 1.14410 1.14962 1.16270 1.18598 1.20461 1.22189 1.24650 1.25640 1.26337 1.27498 1.28728 1.28857 1.30049 1.32119 1.32688 1.32907 1.33499 1.34598 1.34924 1.35457 1.37283 1.37701 1.38102 1.39270 1.39819 1.40633 1.41023 1.42063 1.44042 1.44226 1.44755 1.46466 1.48051 1.48235 1.49622 1.50279 1.51696 1.52793 1.54728 1.55718 1.57949 1.58827 1.60109 1.60764 1.62142 1.63867 1.65501 1.66677 1.68034 1.69673 1.70427 1.71191 1.72841 1.74138 1.74746 1.76886 1.79576 1.80839 1.84581 1.85595 1.92362 1.98244 2.01000 2.01859 2.03119 2.03518 2.03923 2.04151 2.05761 2.11207 2.16359 2.21500 2.24059 2.24381 2.26864 2.28082 2.30250 2.32463 2.34200 2.36079 2.36671 2.39295 2.42095 2.43193 2.46139 2.48953 2.53865 2.57440 2.58434 2.59698 2.62968 2.68379 2.69872 2.70426 2.71308 2.72454 2.74857 2.76636 2.80350 2.82050 2.83479 2.86352 2.90352 2.96303 3.06738 3.07798 3.08355 3.08826 3.09891 3.10836 3.12137 3.12980 3.13381 3.14459 3.15837 3.16554 3.17296 3.18664 3.19941 3.20251 3.24923 3.28668 3.30565 3.31123 3.31324 3.32174 3.32832 3.33336 3.34567 3.36529 3.46457 3.63518 3.68942 3.69823 3.69892 3.71247 3.72651 3.73271 3.74646 3.77152 3.79913 3.80381 3.80811 3.82124 3.83296 3.84284 3.88034 3.90045 3.90758 3.91423 3.91845 3.92033 3.93044 3.94178 3.94797 3.95788 3.97458 4.00459 4.08167 4.23585 4.25260 4.39724 4.63225 4.65179 4.98847 5.00501 5.01415 5.01761 5.02244 5.05770 5.07133 5.07766 5.13434 5.35285 5.37884 5.39096 5.40904 5.42777 5.44352 5.45897 5.50112 5.56990 5.63251 5.64139 5.65276 5.66158 5.66976 5.67847 5.72293 5.74823 5.79306 6.31558 6.32604 6.34854 6.39507 6.41770 6.44181 6.52862 6.61175 6.63626 14.55458 49.87862 49.88196 49.89607 49.90845 49.91217 49.92587 49.93797 49.95917 49.99215 66.82923 66.83521 66.85355 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 0.930296 -0.390183 -0.402334 -0.438438 -0.850709 0.542265 0.580317 0.345609 0.382600 0.323131 -0.958959 0.453560 -0.740011 0.368594 0.501382 0.393029 -0.690481 0.306673 -0.729550 0.380050 -0.683258 0.343124 -0.689574 0.376796 0.317463 -0.701173 0.356129 0.368300 -0.714377 0.307864 0.411865 -0.00000 3.5685 -1.6145 2.0066 4.4009 -65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332 17.0652 -14.3756 -2.6896 -11.3423 -11.4692 -26.1332 31.9939 -54.6295 -15.3592 -10.7620 2.2952 25.7175 8.7146 -12.6212 25.0273 1.4006 -1489.4022 -1686.4200 -848.4468 -192.9920 -100.1499 -18.5840 -190.1516 -86.9168 -163.4105 -686.7202 -474.6916 -315.9006 -50.5051 35.4832 1.3360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0405438 RMSD=6.848e-09 Dipole=-1.1953581,0.5958686,-1.1017833 Quadrupole=0.6508579,10.7038733,-11.3547312,-9.5302012,17.5210692,11.8807221 PG=C01 [X(B1F3H18O9)] 0 -0.1360328027 -1.3505287577 1.616045878 0 -1.1575910828 -1.8648279657 2.4100830485 0 1.1176570848 -1.4953139053 2.208018327 0 -0.1317402586 -2.03567874 0.3551070406 0 -0.3888215607 0.1014463384 1.3979569042 0 -1.3265020088 0.3349152019 1.0390654932 0 0.3041471082 0.5657889479 0.7824042076 0 -2.3678092953 3.5139460106 -1.5158776215 0 -0.2958817905 3.6809471714 -0.2344061105 0 2.7724885436 -3.0680110221 -0.6963496453 0 1.2383383364 1.2381390096 -0.1617640884 0 1.2004642172 2.2092911659 -0.0027237694 0 -2.6612729164 0.712503628 0.4072042597 0 -2.6781267604 0.0659992076 -0.3279010337 0 2.161856681 0.9152228547 -0.0273971264 0 -2.4811489572 1.5737875827 -0.0283885246 0 0.5982046308 3.8823953014 0.1167663879 0 0.4595551742 4.1257517607 1.0404402619 0 -1.7792821362 2.9517599562 -0.996884533 0 -1.3562211829 2.328590508 -1.6360608808 0 2.3874433881 -2.222037804 -0.9578815436 0 1.5205170753 -2.1980143725 -0.5201984204 0 -2.0513337543 -1.1742377503 -1.5436361479 0 -2.5518484084 -1.813010696 -2.0662080231 0 -1.4565002999 -1.6934225002 -0.9783452324 0 -0.4425005113 1.0044873428 -2.3932929432 0 0.2464897555 0.9920589304 -1.6990595785 0 -0.9939672312 0.2212266896 -2.2042201655 0 3.6271501442 -0.0143157647 0.1442211094 0 3.7583359217 -0.1750963301 1.0871317533 0 3.2655089673 -0.8578297207 -0.2108458399 Gaussian 16 30-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 scrf=(smd,Solvent=Water) 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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6964;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6271,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF158 water 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 1083.6423675826 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) -0.0339701313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392329 0.000000 1.393963 2.313898 0.000000 1.435066 2.303147 2.299189 0.000000 1.489865 2.341290 2.339940 2.391847 0.000000 2.142626 2.597516 3.269572 2.741345 1.030803 0.000000 2.135648 3.270155 2.634828 2.672118 1.036689 1.666792 0.000000 6.201039 6.768235 7.149025 6.268885 4.904282 4.209310 4.594897 0.000000 5.363345 6.204151 5.895524 5.749285 3.935235 3.725565 3.331388 2.441914 0.000000 4.093460 5.152000 3.694211 3.256657 4.942212 5.602972 4.635075 8.391451 7.428104 0.000000 3.427930 4.688633 3.619696 3.586384 2.524371 2.972576 1.488698 4.474061 2.885554 4.602426 0.000000 4.132670 5.289661 4.314897 4.463472 2.988435 3.314237 2.030002 4.089540 2.111516 5.549982 0.984817 0.000000 3.477677 3.593775 4.732621 3.735473 2.553237 1.524282 2.992660 3.410637 3.849467 6.710878 3.975800 4.161902 0.000000 3.499675 3.679223 4.824579 3.371592 2.867187 1.941083 3.221261 3.660044 4.330321 6.298173 4.091480 4.443299 0.979097 0.000000 3.621441 4.968775 3.449366 3.756956 3.033121 3.693609 2.056445 5.430176 3.705747 4.084914 0.987530 1.612296 4.846912 4.923101 0.000000 4.093331 4.418374 5.231855 4.323776 2.929178 2.001867 3.071045 2.447383 3.042689 7.042242 3.736982 3.736148 0.981833 1.549817 4.689479 0.000000 5.492762 6.432161 5.793352 5.967682 4.112328 4.140018 3.395500 3.405660 0.981475 7.327811 2.734857 1.782210 4.555959 5.049451 3.357068 3.851384 0.000000 5.538564 6.354379 5.778643 6.227563 4.128268 4.190518 3.572684 3.860448 1.547181 7.753472 3.223369 2.304335 4.668064 5.310273 3.787559 4.037655 0.965204 0.000000 5.295032 5.932407 6.200010 5.423728 3.974032 3.346338 3.633098 0.965283 1.820320 7.552919 3.569308 3.227771 2.786331 3.095654 4.540921 1.824667 2.785452 3.246743 0.000000 5.059741 5.830565 5.959804 4.950853 3.886039 3.336454 3.422465 1.562953 2.217617 6.859490 3.177165 3.036225 2.913731 2.928828 4.118529 2.102332 3.050655 3.700066 0.987860 0.000000 3.708445 4.902862 3.487608 2.846920 4.319282 4.931450 3.891105 7.471633 6.524483 0.965572 3.731899 4.685928 5.997043 5.593924 3.280106 6.243031 6.451383 6.928526 6.643140 5.931540 0.000000 2.833007 3.983695 2.845918 1.876824 3.551396 4.117348 3.288607 6.981185 6.159803 1.534717 3.466302 4.449107 5.178664 4.774028 3.216584 5.521023 6.182861 6.599337 6.134825 5.478223 0.971445 0.000000 3.699060 4.111884 4.921433 2.834104 3.611687 3.077868 3.739846 4.698935 5.326210 5.251051 4.307096 4.939319 2.781654 1.846366 4.941235 3.167390 5.945295 6.408736 4.170948 3.572328 4.598232 3.854045 0.000000 4.428211 4.688691 5.642270 3.430637 4.510462 3.969607 4.682947 5.358470 6.215180 5.639158 5.225126 5.875094 3.536660 2.562876 5.815413 3.953240 6.864828 7.347701 4.944022 4.332137 5.078611 4.372932 0.965208 0.000000 2.931224 3.405903 4.101030 1.910556 3.163590 2.863739 3.362165 5.313766 5.548363 4.455711 4.064851 4.821045 3.026500 2.238529 4.560903 3.553447 6.042419 6.450547 4.656420 4.076670 3.880175 3.054037 0.971048 1.548397 0.000000 4.659916 5.640633 5.463988 4.110095 3.897684 3.607058 3.291655 3.282385 3.441762 5.459031 2.803486 3.140972 3.584828 3.185063 3.519674 3.173793 3.958007 4.727211 2.743868 1.778071 4.525423 4.197373 2.838504 3.534774 3.210762 0.000000 4.077250 5.197913 4.712877 3.678295 3.284558 3.225441 2.518470 3.637036 3.109581 4.885721 1.845968 2.295491 3.601331 3.360215 2.543421 3.251086 3.431468 4.167768 2.904691 2.087814 3.932359 3.631725 3.161802 3.979185 3.260585 0.978173 0.000000 4.219111 5.066576 5.183948 3.519547 3.654617 3.262270 3.274714 3.633629 4.041925 5.222925 3.192010 3.689785 3.137005 2.526076 3.896077 2.962326 4.618024 5.280707 3.087101 2.212468 4.353945 3.874440 1.871287 2.565962 2.320040 0.976402 1.545349 0.000000 4.255970 5.608233 3.570738 4.273130 4.208715 5.045927 3.433096 7.151510 5.402639 3.280558 2.714533 3.294666 6.335747 6.323438 1.743726 6.313730 4.935547 5.289331 6.271303 5.787279 2.761438 3.106106 6.036511 6.804508 5.470197 4.902958 3.979867 5.188967 0.000000 4.102134 5.363929 3.157934 4.373822 4.167974 5.110577 3.545869 7.610148 5.749106 3.538595 3.147596 3.662758 6.516250 6.594581 2.231528 6.575268 5.233668 5.420464 6.692202 6.312125 3.201780 3.418119 6.455345 7.241874 5.810854 5.581380 4.632297 5.794347 0.965474 0.000000 3.892399 5.239001 3.297053 3.639908 4.106408 4.906270 3.432623 7.249124 5.769277 2.315963 2.916319 3.703371 6.162360 6.016142 2.096525 6.242606 5.448998 5.854501 6.370302 5.791796 1.786092 2.221889 5.490470 6.180323 4.856402 4.688351 3.840748 4.825043 0.984059 1.547175 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:-1.5668,-.9778,-.9411;-1.7597,-2.2174,-1.545;-2.4655,-.0182,-1.4046;-1.7322,-1.1162,.4777;-.184,-.5123,-1.2426;.5644,-1.1844,-1.0176;.0662,.3913,-.8003;4.4816,-.317,.256;3.2344,1.4126,-.9339;-3.6182,1.1144,1.9174;.478,1.6458,-.1126;1.2442,2.0319,-.5961;1.7055,-2.1043,-.5992;1.415,-2.3142,.312;-.2661,2.2948,-.0967;2.4672,-1.4964,-.4793;2.8666,2.2447,-1.3022;2.8391,2.1095,-2.2575;3.5767,-.1231,-.0186;3.0673,.0523,.8095;-2.6577,1.1942,1.8599;-2.3677,.3828,1.4113;.485,-2.1623,1.8997;.3617,-2.8232,2.5922;-.4022,-1.9495,1.5672;1.7874,.3576,2.0053;1.2316,.866,1.3812;1.3434,-.509,2.0775;-1.7767,3.1409,.1106;-2.2701,3.0573,-.715;-2.1871,2.4869,.7208; 0.5052271 0.3838886 0.3171146 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= 1.21D-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 Closed 1 1 1 -1013.04054381860 -1013.04054381859 0.000000000015 -1013.04054382 2 1.009735223550e+03 -4.567811200271e+03 1.461414273945e+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 7.7390 160.21 0.0161 0.000 61 62 0.67856 61 63 0.10789 -1012.75614155 2 Singlet-A 7.8386 158.17 0.0844 0.000 59 62 -0.23544 59 63 0.12656 60 62 0.61121 60 63 -0.11196 60 64 0.12009 3 Singlet-A 7.9126 156.69 0.0727 0.000 57 62 -0.16546 57 63 0.10039 58 62 0.45253 58 63 -0.14375 59 62 -0.39902 60 62 -0.17525 4 Singlet-A 7.9951 155.08 0.0079 0.000 57 62 -0.20243 58 62 0.38876 59 62 0.45160 59 64 0.16435 60 62 0.14618 60 63 0.12352 5 Singlet-A 8.0427 154.16 0.0317 0.000 55 62 -0.15607 56 62 -0.34893 57 62 0.46627 57 63 0.11826 58 62 0.24861 58 63 0.11261 6 Singlet-A 8.0979 153.11 0.0640 0.000 55 62 -0.24154 56 62 0.55316 56 63 0.13206 57 62 0.26349 57 63 0.10316 7 Singlet-A 8.1232 152.63 0.0519 0.000 55 62 0.58231 55 63 0.11215 56 62 0.13375 57 62 0.24648 58 62 0.10872 8 Singlet-A 8.2819 149.70 0.0938 0.000 54 62 0.65874 55 62 -0.10375 9 Singlet-A 8.5559 144.91 0.0212 0.000 61 62 -0.12401 61 63 0.66134 10 Singlet-A 8.6218 143.80 0.0075 0.000 59 62 -0.16972 59 63 -0.15954 60 63 0.54795 61 64 -0.26564 11 Singlet-A 8.6472 143.38 0.0122 0.000 59 62 -0.14665 59 63 0.18746 59 64 0.16802 60 62 -0.16334 60 63 0.19867 60 64 0.34205 61 64 0.41616 12 Singlet-A 8.6660 143.07 0.0120 0.000 59 63 -0.26571 60 62 0.14685 60 63 0.13575 60 64 -0.32900 61 63 -0.10541 61 64 0.46830 13 Singlet-A 8.7530 141.65 0.0149 0.000 56 63 0.10240 57 62 -0.10206 57 63 -0.20928 58 62 0.19451 58 63 0.40683 59 63 -0.36071 60 64 0.18942 14 Singlet-A 8.7886 141.07 0.0342 0.000 57 62 -0.23723 57 63 0.43988 57 64 0.24464 57 66 -0.15749 58 62 -0.10828 58 63 0.29612 58 64 0.14526 15 Singlet-A 8.8242 140.50 0.0082 0.000 56 62 -0.13753 56 63 0.40634 57 63 0.15773 58 63 -0.34323 59 63 -0.24222 59 64 -0.10526 60 64 0.23321 61 65 -0.10110 16 Singlet-A 8.8516 140.07 0.0151 0.000 53 62 0.11329 56 63 0.38695 57 63 -0.15721 58 64 0.13235 59 64 0.39743 60 64 -0.28368 17 Singlet-A 8.8883 139.49 0.0067 0.000 56 63 0.11783 61 65 0.65363 18 Singlet-A 8.8892 139.48 0.0079 0.000 56 63 -0.26670 58 63 -0.12988 59 63 -0.34162 59 64 0.40982 60 63 -0.20488 60 64 0.10228 19 Singlet-A 8.9288 138.86 0.0068 0.000 55 62 -0.16230 55 63 0.28423 55 64 -0.12141 56 64 -0.35301 58 63 -0.10605 58 64 0.39172 61 65 0.10700 20 Singlet-A 8.9665 138.28 0.0074 0.000 55 63 -0.19141 55 64 0.12260 56 64 0.23276 57 64 -0.33925 58 64 0.44118 59 64 -0.12091 PT7542.600S Fri Sep 30 02:18:59 2022 -24.66059 -24.65070 -24.65021 -19.16375 -19.14001 -19.13276 -19.13224 -19.13075 -19.12996 -19.12643 -19.12570 -19.11657 -6.87263 -1.21136 -1.16815 -1.16571 -1.06499 -1.03170 -1.02819 -1.02426 -1.02093 -1.01179 -1.01026 -1.00513 -0.99745 -0.59610 -0.58046 -0.55725 -0.55181 -0.54638 -0.54107 -0.53615 -0.53143 -0.52999 -0.52843 -0.52512 -0.51295 -0.50096 -0.44631 -0.44223 -0.43104 -0.42756 -0.41761 -0.41592 -0.40897 -0.40475 -0.39941 -0.39820 -0.39324 -0.38708 -0.38032 -0.37859 -0.36780 -0.33952 -0.33607 -0.33136 -0.33024 -0.32976 -0.32728 -0.32291 -0.31860 -0.00585 0.01864 0.02290 0.02765 0.05438 0.06400 0.07104 0.07554 0.07998 0.10717 0.10837 0.11679 0.12107 0.12478 0.12977 0.13645 0.14489 0.15090 0.15887 0.16407 0.16486 0.16896 0.17696 0.18463 0.18662 0.18919 0.19419 0.20174 0.20611 0.21159 0.21190 0.21486 0.22099 0.23044 0.23870 0.24026 0.24696 0.24897 0.24917 0.25657 0.26307 0.26582 0.27078 0.27328 0.27618 0.27823 0.28170 0.28714 0.29255 0.29681 0.30121 0.30763 0.31557 0.31879 0.32410 0.33412 0.34231 0.35383 0.36427 0.36777 0.38114 0.38686 0.39864 0.41407 0.42207 0.42904 0.44423 0.45660 0.46387 0.47564 0.48846 0.50362 0.50861 0.51822 0.52640 0.53123 0.54502 0.55760 0.55952 0.56235 0.57749 0.57838 0.58803 0.59072 0.60380 0.60886 0.61142 0.63093 0.65233 0.66382 0.67412 0.68631 0.70012 0.71940 0.74468 0.78091 0.92412 0.93787 0.94686 0.95411 0.95613 0.97361 0.98728 0.99268 0.99563 1.00403 1.01010 1.01857 1.03338 1.04759 1.05691 1.06265 1.07436 1.08006 1.08188 1.09798 1.10659 1.11401 1.11929 1.12191 1.14410 1.14962 1.16270 1.18598 1.20461 1.22189 1.24650 1.25640 1.26337 1.27498 1.28728 1.28857 1.30049 1.32119 1.32688 1.32907 1.33499 1.34598 1.34924 1.35457 1.37283 1.37701 1.38102 1.39270 1.39819 1.40633 1.41023 1.42063 1.44042 1.44226 1.44755 1.46466 1.48051 1.48235 1.49622 1.50279 1.51696 1.52793 1.54728 1.55718 1.57949 1.58827 1.60109 1.60764 1.62142 1.63867 1.65501 1.66677 1.68034 1.69673 1.70427 1.71191 1.72841 1.74138 1.74746 1.76886 1.79576 1.80839 1.84581 1.85595 1.92362 1.98244 2.01000 2.01859 2.03119 2.03518 2.03923 2.04151 2.05761 2.11207 2.16359 2.21500 2.24059 2.24381 2.26864 2.28082 2.30250 2.32463 2.34200 2.36079 2.36671 2.39295 2.42095 2.43193 2.46139 2.48953 2.53865 2.57440 2.58434 2.59698 2.62968 2.68379 2.69872 2.70426 2.71308 2.72454 2.74857 2.76636 2.80350 2.82050 2.83479 2.86352 2.90352 2.96303 3.06738 3.07798 3.08355 3.08826 3.09891 3.10836 3.12137 3.12980 3.13381 3.14459 3.15837 3.16554 3.17296 3.18664 3.19941 3.20251 3.24923 3.28668 3.30565 3.31123 3.31324 3.32174 3.32832 3.33336 3.34567 3.36529 3.46457 3.63518 3.68942 3.69823 3.69892 3.71247 3.72651 3.73271 3.74646 3.77152 3.79913 3.80381 3.80811 3.82124 3.83296 3.84284 3.88034 3.90045 3.90758 3.91423 3.91845 3.92033 3.93044 3.94178 3.94797 3.95788 3.97458 4.00459 4.08167 4.23585 4.25260 4.39724 4.63225 4.65179 4.98847 5.00501 5.01415 5.01761 5.02244 5.05770 5.07133 5.07766 5.13434 5.35285 5.37884 5.39096 5.40904 5.42777 5.44352 5.45897 5.50112 5.56990 5.63251 5.64139 5.65276 5.66158 5.66976 5.67847 5.72293 5.74823 5.79306 6.31558 6.32604 6.34854 6.39507 6.41770 6.44181 6.52862 6.61175 6.63626 14.55458 49.87862 49.88196 49.89607 49.90845 49.91217 49.92587 49.93797 49.95917 49.99215 66.82923 66.83521 66.85355 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 0.930296 -0.390183 -0.402334 -0.438438 -0.850709 0.542265 0.580317 0.345609 0.382600 0.323131 -0.958959 0.453560 -0.740011 0.368594 0.501382 0.393029 -0.690481 0.306673 -0.729550 0.380050 -0.683258 0.343124 -0.689574 0.376796 0.317463 -0.701173 0.356129 0.368300 -0.714377 0.307864 0.411865 0.00000 3.5685 -1.6145 2.0066 4.4009 -65.0051 -96.4459 -84.7600 -11.3423 -11.4692 -26.1332 17.0652 -14.3756 -2.6896 -11.3423 -11.4692 -26.1332 31.9939 -54.6295 -15.3592 -10.7620 2.2952 25.7175 8.7146 -12.6212 25.0273 1.4006 -1489.4022 -1686.4200 -848.4468 -192.9920 -100.1499 -18.5840 -190.1516 -86.9168 -163.4105 -686.7202 -474.6916 -315.9006 -50.5051 35.4832 1.3360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0405438 RMSD=6.848e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1360328027 -1.3505287577 1.616045878 0 -1.1575910828 -1.8648279657 2.4100830485 0 1.1176570848 -1.4953139053 2.208018327 0 -0.1317402586 -2.03567874 0.3551070406 0 -0.3888215607 0.1014463384 1.3979569042 0 -1.3265020088 0.3349152019 1.0390654932 0 0.3041471082 0.5657889479 0.7824042076 0 -2.3678092953 3.5139460106 -1.5158776215 0 -0.2958817905 3.6809471714 -0.2344061105 0 2.7724885436 -3.0680110221 -0.6963496453 0 1.2383383364 1.2381390096 -0.1617640884 0 1.2004642172 2.2092911659 -0.0027237694 0 -2.6612729164 0.712503628 0.4072042597 0 -2.6781267604 0.0659992076 -0.3279010337 0 2.161856681 0.9152228547 -0.0273971264 0 -2.4811489572 1.5737875827 -0.0283885246 0 0.5982046308 3.8823953014 0.1167663879 0 0.4595551742 4.1257517607 1.0404402619 0 -1.7792821362 2.9517599562 -0.996884533 0 -1.3562211829 2.328590508 -1.6360608808 0 2.3874433881 -2.222037804 -0.9578815436 0 1.5205170753 -2.1980143725 -0.5201984204 0 -2.0513337543 -1.1742377503 -1.5436361479 0 -2.5518484084 -1.813010696 -2.0662080231 0 -1.4565002999 -1.6934225002 -0.9783452324 0 -0.4425005113 1.0044873428 -2.3932929432 0 0.2464897555 0.9920589304 -1.6990595785 0 -0.9939672312 0.2212266896 -2.2042201655 0 3.6271501442 -0.0143157647 0.1442211094 0 3.7583359217 -0.1750963301 1.0871317533 0 3.2655089673 -0.8578297207 -0.2108458399 Gaussian 16 30-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 scrf=(smd,Solvent=Water) 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:-.136,-1.3505,1.616;-1.1576,-1.8648,2.4101;1.1177,-1.4953,2.208;-.1317,-2.0357,.3551;-.3888,.1014,1.398;-1.3265,.3349,1.0391;.3041,.5658,.7824;-2.3678,3.5139,-1.5159;-.2959,3.6809,-.2344;2.7725,-3.068,-.6964;1.2383,1.2381,-.1618;1.2005,2.2093,-.0027;-2.6613,.7125,.4072;-2.6781,.066,-.3279;2.1619,.9152,-.0274;-2.4811,1.5738,-.0284;.5982,3.8824,.1168;.4596,4.1258,1.0404;-1.7793,2.9518,-.9969;-1.3562,2.3286,-1.6361;2.3874,-2.222,-.9579;1.5205,-2.198,-.5202;-2.0513,-1.1742,-1.5436;-2.5518,-1.813,-2.0662;-1.4565,-1.6934,-.9783;-.4425,1.0045,-2.3933;.2465,.9921,-1.6991;-.994,.2212,-2.2042;3.6271,-.0143,.1442;3.7583,-.1751,1.0871;3.2655,-.8578,-.2108; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF158 water 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 1083.6423675826 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) -0.0339701313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392329 0.000000 1.393963 2.313898 0.000000 1.435066 2.303147 2.299189 0.000000 1.489865 2.341290 2.339940 2.391847 0.000000 2.142626 2.597516 3.269572 2.741345 1.030803 0.000000 2.135648 3.270155 2.634828 2.672118 1.036689 1.666792 0.000000 6.201039 6.768235 7.149025 6.268885 4.904282 4.209310 4.594897 0.000000 5.363345 6.204151 5.895524 5.749285 3.935235 3.725565 3.331388 2.441914 0.000000 4.093460 5.152000 3.694211 3.256657 4.942212 5.602972 4.635075 8.391451 7.428104 0.000000 3.427930 4.688633 3.619696 3.586384 2.524371 2.972576 1.488698 4.474061 2.885554 4.602426 0.000000 4.132670 5.289661 4.314897 4.463472 2.988435 3.314237 2.030002 4.089540 2.111516 5.549982 0.984817 0.000000 3.477677 3.593775 4.732621 3.735473 2.553237 1.524282 2.992660 3.410637 3.849467 6.710878 3.975800 4.161902 0.000000 3.499675 3.679223 4.824579 3.371592 2.867187 1.941083 3.221261 3.660044 4.330321 6.298173 4.091480 4.443299 0.979097 0.000000 3.621441 4.968775 3.449366 3.756956 3.033121 3.693609 2.056445 5.430176 3.705747 4.084914 0.987530 1.612296 4.846912 4.923101 0.000000 4.093331 4.418374 5.231855 4.323776 2.929178 2.001867 3.071045 2.447383 3.042689 7.042242 3.736982 3.736148 0.981833 1.549817 4.689479 0.000000 5.492762 6.432161 5.793352 5.967682 4.112328 4.140018 3.395500 3.405660 0.981475 7.327811 2.734857 1.782210 4.555959 5.049451 3.357068 3.851384 0.000000 5.538564 6.354379 5.778643 6.227563 4.128268 4.190518 3.572684 3.860448 1.547181 7.753472 3.223369 2.304335 4.668064 5.310273 3.787559 4.037655 0.965204 0.000000 5.295032 5.932407 6.200010 5.423728 3.974032 3.346338 3.633098 0.965283 1.820320 7.552919 3.569308 3.227771 2.786331 3.095654 4.540921 1.824667 2.785452 3.246743 0.000000 5.059741 5.830565 5.959804 4.950853 3.886039 3.336454 3.422465 1.562953 2.217617 6.859490 3.177165 3.036225 2.913731 2.928828 4.118529 2.102332 3.050655 3.700066 0.987860 0.000000 3.708445 4.902862 3.487608 2.846920 4.319282 4.931450 3.891105 7.471633 6.524483 0.965572 3.731899 4.685928 5.997043 5.593924 3.280106 6.243031 6.451383 6.928526 6.643140 5.931540 0.000000 2.833007 3.983695 2.845918 1.876824 3.551396 4.117348 3.288607 6.981185 6.159803 1.534717 3.466302 4.449107 5.178664 4.774028 3.216584 5.521023 6.182861 6.599337 6.134825 5.478223 0.971445 0.000000 3.699060 4.111884 4.921433 2.834104 3.611687 3.077868 3.739846 4.698935 5.326210 5.251051 4.307096 4.939319 2.781654 1.846366 4.941235 3.167390 5.945295 6.408736 4.170948 3.572328 4.598232 3.854045 0.000000 4.428211 4.688691 5.642270 3.430637 4.510462 3.969607 4.682947 5.358470 6.215180 5.639158 5.225126 5.875094 3.536660 2.562876 5.815413 3.953240 6.864828 7.347701 4.944022 4.332137 5.078611 4.372932 0.965208 0.000000 2.931224 3.405903 4.101030 1.910556 3.163590 2.863739 3.362165 5.313766 5.548363 4.455711 4.064851 4.821045 3.026500 2.238529 4.560903 3.553447 6.042419 6.450547 4.656420 4.076670 3.880175 3.054037 0.971048 1.548397 0.000000 4.659916 5.640633 5.463988 4.110095 3.897684 3.607058 3.291655 3.282385 3.441762 5.459031 2.803486 3.140972 3.584828 3.185063 3.519674 3.173793 3.958007 4.727211 2.743868 1.778071 4.525423 4.197373 2.838504 3.534774 3.210762 0.000000 4.077250 5.197913 4.712877 3.678295 3.284558 3.225441 2.518470 3.637036 3.109581 4.885721 1.845968 2.295491 3.601331 3.360215 2.543421 3.251086 3.431468 4.167768 2.904691 2.087814 3.932359 3.631725 3.161802 3.979185 3.260585 0.978173 0.000000 4.219111 5.066576 5.183948 3.519547 3.654617 3.262270 3.274714 3.633629 4.041925 5.222925 3.192010 3.689785 3.137005 2.526076 3.896077 2.962326 4.618024 5.280707 3.087101 2.212468 4.353945 3.874440 1.871287 2.565962 2.320040 0.976402 1.545349 0.000000 4.255970 5.608233 3.570738 4.273130 4.208715 5.045927 3.433096 7.151510 5.402639 3.280558 2.714533 3.294666 6.335747 6.323438 1.743726 6.313730 4.935547 5.289331 6.271303 5.787279 2.761438 3.106106 6.036511 6.804508 5.470197 4.902958 3.979867 5.188967 0.000000 4.102134 5.363929 3.157934 4.373822 4.167974 5.110577 3.545869 7.610148 5.749106 3.538595 3.147596 3.662758 6.516250 6.594581 2.231528 6.575268 5.233668 5.420464 6.692202 6.312125 3.201780 3.418119 6.455345 7.241874 5.810854 5.581380 4.632297 5.794347 0.965474 0.000000 3.892399 5.239001 3.297053 3.639908 4.106408 4.906270 3.432623 7.249124 5.769277 2.315963 2.916319 3.703371 6.162360 6.016142 2.096525 6.242606 5.448998 5.854501 6.370302 5.791796 1.786092 2.221889 5.490470 6.180323 4.856402 4.688351 3.840748 4.825043 0.984059 1.547175 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:-1.5668,-.9778,-.9411;-1.7597,-2.2174,-1.545;-2.4655,-.0182,-1.4046;-1.7322,-1.1162,.4777;-.184,-.5123,-1.2426;.5644,-1.1844,-1.0176;.0662,.3913,-.8003;4.4816,-.317,.256;3.2344,1.4126,-.9339;-3.6182,1.1144,1.9174;.478,1.6458,-.1126;1.2442,2.0319,-.5961;1.7055,-2.1043,-.5992;1.415,-2.3142,.312;-.2661,2.2948,-.0967;2.4672,-1.4964,-.4793;2.8666,2.2447,-1.3022;2.8391,2.1095,-2.2575;3.5767,-.1231,-.0186;3.0673,.0523,.8095;-2.6577,1.1942,1.8599;-2.3677,.3828,1.4113;.485,-2.1623,1.8997;.3617,-2.8232,2.5922;-.4022,-1.9495,1.5672;1.7874,.3576,2.0053;1.2316,.866,1.3812;1.3434,-.509,2.0775;-1.7767,3.1409,.1106;-2.2701,3.0573,-.715;-2.1871,2.4869,.7208; 0.5052271 0.3838886 0.3171146 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.51D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04749139244 -1013.08681459673 -0.039323204287 -1013.08699287423 -0.000178277498 -1013.08715227381 -0.000159399583 -1013.08716276784 -0.000010494027 -1013.08716366116 -0.000000893325 -1013.08716369213 -0.000000030973 -1013.08716370264 -0.000000010502 -1013.08716370273 -0.000000000099 -1013.08716370276 -0.000000000027 -1013.08716370 10 1.009608426842e+03 -4.568117827951e+03 1.461801078449e+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. PT3374.800S Fri Sep 30 02:26:32 2022 -24.65857 -24.64864 -24.64806 -19.16155 -19.13979 -19.13252 -19.13181 -19.13024 -19.12967 -19.12629 -19.12550 -19.11655 -6.86205 -1.20740 -1.16507 -1.16225 -1.06265 -1.03068 -1.02714 -1.02323 -1.01988 -1.01059 -1.00915 -1.00398 -0.99640 -0.59256 -0.57820 -0.55572 -0.55054 -0.54470 -0.53977 -0.53470 -0.53022 -0.52828 -0.52711 -0.52392 -0.50996 -0.49807 -0.44553 -0.44188 -0.43005 -0.42639 -0.41767 -0.41540 -0.40864 -0.40407 -0.39884 -0.39800 -0.39312 -0.38673 -0.37976 -0.37813 -0.36747 -0.33947 -0.33626 -0.33140 -0.33032 -0.32988 -0.32752 -0.32316 -0.31888 -0.00632 0.01787 0.02192 0.02708 0.05302 0.06216 0.06927 0.07364 0.07799 0.10541 0.10625 0.11519 0.11908 0.12272 0.12814 0.13478 0.14181 0.14809 0.15726 0.16062 0.16278 0.16712 0.17260 0.18130 0.18216 0.18527 0.19134 0.19696 0.20166 0.20576 0.20878 0.21020 0.21847 0.22624 0.23272 0.23380 0.23801 0.24190 0.24610 0.25165 0.25750 0.25991 0.26600 0.26869 0.26905 0.27285 0.27405 0.27468 0.28642 0.29024 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1.24939 1.25469 1.26589 1.27120 1.28046 1.28382 1.29408 1.29829 1.31523 1.32119 1.33311 1.34003 1.34175 1.35102 1.35180 1.36248 1.37222 1.38462 1.38713 1.39699 1.40346 1.40647 1.41660 1.42216 1.43004 1.44353 1.44434 1.44686 1.46503 1.47974 1.48597 1.49810 1.50381 1.51660 1.51758 1.53533 1.53761 1.54329 1.55042 1.56261 1.57060 1.57851 1.59675 1.60635 1.61375 1.61999 1.63014 1.63255 1.64729 1.65831 1.66884 1.67453 1.68494 1.69350 1.71563 1.72939 1.75169 1.75367 1.76941 1.80328 1.81972 1.83223 1.84169 1.85679 1.88948 1.89281 1.90935 1.91228 1.92959 1.94651 1.97830 2.00337 2.02794 2.04853 2.08752 2.10153 2.14166 2.14536 2.16608 2.17463 2.19829 2.21050 2.22938 2.24939 2.28979 2.29971 2.30926 2.31696 2.33358 2.33801 2.37206 2.39324 2.42908 2.53204 2.57561 2.63373 2.65952 2.68217 2.71410 2.72252 2.73266 2.74624 2.75617 2.77633 2.78942 2.80194 2.81273 2.82400 2.83618 2.86170 2.86734 2.88773 2.95517 2.96617 3.02076 3.03251 3.09689 3.11782 3.12616 3.13340 3.14232 3.15769 3.17843 3.20784 3.22904 3.24520 3.25385 3.25882 3.26508 3.29821 3.30141 3.30595 3.30974 3.33683 3.35107 3.36627 3.37453 3.38025 3.39060 3.39474 3.40651 3.41654 3.42419 3.43863 3.45352 3.46049 3.46986 3.47345 3.47941 3.49121 3.50013 3.51190 3.52135 3.53549 3.53949 3.55669 3.56954 3.57582 3.57821 3.61506 3.63530 3.63920 3.64967 3.68633 3.71961 3.74043 3.77725 3.77932 3.79587 3.84415 3.87877 3.92198 3.94411 4.00107 4.02720 4.03334 4.04088 4.05038 4.06972 4.09511 4.10611 4.14360 4.15000 4.16239 4.17057 4.19835 4.20480 4.21933 4.22853 4.25501 4.27370 4.28928 4.29585 4.31280 4.32225 4.34130 4.35680 4.37632 4.39538 4.41395 4.44431 4.50510 4.62411 4.63442 4.63625 4.63928 4.65106 4.65369 4.65593 4.67369 4.68815 4.69503 4.70815 4.71462 4.71919 4.74463 4.76304 4.77491 4.78319 4.81260 4.81766 4.82626 4.83974 4.86242 4.86899 4.88087 4.88701 4.89245 4.90830 4.91822 4.94993 4.96767 4.97166 4.99848 5.00588 5.03736 5.04362 5.04954 5.06686 5.07665 5.08812 5.11661 5.13023 5.14597 5.15537 5.16460 5.17593 5.18762 5.19022 5.22478 5.22665 5.24280 5.25331 5.26786 5.28141 5.28341 5.29151 5.29535 5.31132 5.33086 5.33492 5.34238 5.34600 5.35523 5.36325 5.37631 5.39042 5.39354 5.40131 5.40427 5.40921 5.41259 5.42763 5.43712 5.44665 5.46698 5.47509 5.48456 5.49961 5.51105 5.52184 5.55969 5.57233 5.57965 5.58982 5.59311 5.60053 5.60378 5.61218 5.61907 5.64012 5.67925 5.68023 5.68985 5.69894 5.73261 5.73922 5.75107 5.75923 5.77341 5.77770 5.78052 5.79559 5.82706 5.83353 5.85152 5.88467 5.89620 5.91707 5.93165 5.97684 6.09683 6.38182 6.45635 6.48177 6.50365 6.53020 6.61645 6.63958 6.64555 6.64749 6.66377 6.69488 6.71741 6.73030 6.75228 6.76736 6.83905 6.85961 6.90497 6.91315 6.92602 6.94417 6.94708 6.97340 6.98189 6.98562 6.99080 7.00089 7.01022 7.03150 7.04231 7.04452 7.05778 7.06967 7.09108 7.10868 7.13161 7.15298 7.18043 7.18493 7.23739 7.34460 7.36908 7.39546 7.43853 7.45347 7.65325 8.03020 8.05358 14.35656 14.36270 14.36940 14.37511 14.38202 14.38799 14.38919 14.39700 14.40089 14.40227 14.41420 14.42716 14.43693 14.43970 14.44511 14.46028 14.46355 14.46891 14.47447 14.47669 14.48344 14.49266 14.49597 14.51685 14.52209 14.53600 14.60219 14.66383 14.67494 14.67939 14.68762 14.68913 14.71014 14.71920 14.74015 14.77356 14.94391 15.02532 15.05385 15.06500 15.06834 15.06988 15.08182 15.08546 15.09069 16.00472 19.32170 19.34602 19.35578 19.36316 19.37387 19.38714 19.40795 19.41804 19.44882 19.46006 19.49225 19.56740 19.57392 19.61588 19.63342 50.00774 50.01851 50.03241 50.03666 50.04212 50.06538 50.06894 50.10284 50.12753 66.99175 67.06336 67.07753 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 1.264070 -0.439918 -0.437317 -0.468718 -1.249259 0.659958 0.724495 0.296047 0.458837 0.297630 -0.939214 0.452189 -0.820876 0.370237 0.506300 0.418581 -0.751425 0.279795 -0.752955 0.452375 -0.733125 0.406418 -0.651973 0.335409 0.342239 -0.788480 0.393667 0.373880 -0.763304 0.279015 0.485423 -0.00000 3.7510 -1.3997 2.0754 4.5096 -65.0763 -94.7457 -83.9312 -11.1553 -11.3158 -25.3252 16.1748 -13.4947 -2.6801 -11.1553 -11.3158 -25.3252 33.6509 -50.5173 -13.9262 -9.4878 2.6277 25.8501 9.1228 -12.0721 24.8308 1.3000 -1493.8987 -1660.0988 -841.5678 -187.5242 -97.9807 -17.8812 -185.6037 -83.7485 -158.9508 -680.3638 -471.8782 -312.8385 -47.8501 32.8531 -0.5091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0871637 RMSD=2.192e-09 Dipole=-1.1538572,0.6839994,-1.1612605 Quadrupole=0.9284485,10.2442938,-11.1727423,-9.090963,16.8640734,11.6766041 PG=C01 [X(B1F3H18O9)] 0 -0.1360328027 -1.3505287577 1.616045878 0 -1.1575910828 -1.8648279657 2.4100830485 0 1.1176570848 -1.4953139053 2.208018327 0 -0.1317402586 -2.03567874 0.3551070406 0 -0.3888215607 0.1014463384 1.3979569042 0 -1.3265020088 0.3349152019 1.0390654932 0 0.3041471082 0.5657889479 0.7824042076 0 -2.3678092953 3.5139460106 -1.5158776215 0 -0.2958817905 3.6809471714 -0.2344061105 0 2.7724885436 -3.0680110221 -0.6963496453 0 1.2383383364 1.2381390096 -0.1617640884 0 1.2004642172 2.2092911659 -0.0027237694 0 -2.6612729164 0.712503628 0.4072042597 0 -2.6781267604 0.0659992076 -0.3279010337 0 2.161856681 0.9152228547 -0.0273971264 0 -2.4811489572 1.5737875827 -0.0283885246 0 0.5982046308 3.8823953014 0.1167663879 0 0.4595551742 4.1257517607 1.0404402619 0 -1.7792821362 2.9517599562 -0.996884533 0 -1.3562211829 2.328590508 -1.6360608808 0 2.3874433881 -2.222037804 -0.9578815436 0 1.5205170753 -2.1980143725 -0.5201984204 0 -2.0513337543 -1.1742377503 -1.5436361479 0 -2.5518484084 -1.813010696 -2.0662080231 0 -1.4565002999 -1.6934225002 -0.9783452324 0 -0.4425005113 1.0044873428 -2.3932929432 0 0.2464897555 0.9920589304 -1.6990595785 0 -0.9939672312 0.2212266896 -2.2042201655 0 3.6271501442 -0.0143157647 0.1442211094 0 3.7583359217 -0.1750963301 1.0871317533 0 3.2655089673 -0.8578297207 -0.2108458399