Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF14 water EM64L-G16RevC.01 31-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6585,-1.8017,-.0864;.0529,-2.9617,.2463;-.926,-1.8151,-1.4809;-1.9089,-1.8105,.5689;.1456,-.6645,.3057;-.2998,.1696,.1213;2.0482,-3.0257,-1.6131;-.6796,1.9847,-1.4622;2.3,-.8603,-1.994;-2.4411,1.5633,1.1976;-1.8722,1.9242,.4748;1.6378,2.8773,.4125;1.6043,2.2129,1.1385;-2.4507,.6128,1.0452;2.1857,2.4652,-.2625;-.855,2.6012,-.7229;.022,2.7273,-.3008;2.1518,-2.6389,-2.4892;1.2496,-2.5964,-2.8235;2.2139,.0336,-1.6106;1.6722,-.1281,-.8216;1.4316,.9948,2.3737;1.1317,.271,1.805;.6048,1.3004,2.8112;-.1843,.86,-2.8043;.715,.6415,-2.4852;-.69,.0719,-2.5767;-.9461,1.782,3.4582;-1.1922,1.0134,3.9816;-1.5053,1.7182,2.6486; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228485/Gau-30872.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228485/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF14 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 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 21 23 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4008 1.42 1.4118 1.4469 0.9634 1.972 2.0237 0.9633 0.9785 1.8197 1.8521 0.9764 0.9881 0.9626 1.7336 1.711 0.9848 0.9621 1.7727 1.7433 0.9814 0.9631 0.9706 1.8388 0.9681 0.9842 1.748 0.9789 0.9636 0.9619 0.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 6 21 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 5 13 13 23 5 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 21 23 21 23 23 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 20 23 24 24 22 26 27 27 29 30 30 108.7339 109.532 107.7099 106.7975 112.2242 111.7963 111.8201 119.2799 146.6046 90.7401 88.0981 85.4447 104.5148 105.5957 103.0694 104.3326 102.0378 101.5642 112.7139 104.2246 106.3231 98.6869 103.4526 97.2064 102.4674 100.825 89.2459 160.3893 97.8728 100.4451 103.471 158.7085 98.4886 100.8611 102.8652 102.0172 100.4519 104.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 16 18 10 12 12 22 20 10 16 18 10 12 12 22 20 10 8 9 11 13 17 24 26 30 8 9 11 13 17 24 26 30 25 20 16 22 16 28 25 28 25 20 16 22 16 28 25 28 1 1 1 3 1 1 1 2 1 1 1 3 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.2816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7058 181.568 176.3825 177.6894 174.9048 168.0226 177.8673 185.7941 179.3884 182.2409 182.3701 182.1835 181.9285 178.0221 179.1061 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 2 2 2 3 3 3 4 4 4 1 6 23 1 6 21 14 14 30 30 11 11 14 14 13 13 15 15 15 15 17 17 11 11 17 17 7 7 19 19 9 26 9 9 21 21 13 24 13 13 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 21 21 21 23 23 23 16 16 16 16 28 28 28 28 16 16 16 16 22 22 22 22 25 25 25 25 20 20 20 20 21 21 25 25 25 25 23 23 28 28 28 28 6 21 23 6 21 23 6 21 23 20 20 20 22 22 22 8 17 8 17 24 29 24 29 8 11 8 11 23 24 23 24 26 27 26 27 21 26 21 26 5 5 8 27 8 27 5 5 29 30 29 30 -178.6569 77.4301 -55.8124 61.6944 -42.2187 -175.4612 -58.2798 -162.1929 64.5646 34.9438 -80.7407 -168.7736 -134.908 -6.2037 84.6907 15.5077 -98.0944 123.7957 10.1936 -40.7154 -145.6922 68.3287 -36.6481 -95.6599 22.93 11.5861 130.1761 -52.4681 -157.4329 52.1682 -52.7967 -101.5706 3.1521 12.1096 116.8323 -28.1127 -118.0621 75.9793 -13.9701 -60.8363 40.0846 151.6284 50.0065 49.7865 -51.8354 -38.5547 64.2319 165.6882 58.795 65.79 -41.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1046.2563653293 30 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= 388 RedAO= T EigKep= 1.64D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 40 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00141 0.00228 0.00264 0.00326 0.00378 0.00497 0.00548 0.00651 0.00732 0.00787 0.01044 0.01222 0.01394 0.01666 0.01742 0.02100 0.02309 0.02446 0.02836 0.03257 0.03355 0.03671 0.03940 0.04234 0.04683 0.04824 0.05052 0.05103 0.05440 0.05608 0.05902 0.06287 0.06406 0.06550 0.06593 0.06677 0.06851 0.07325 0.07488 0.07642 0.08007 0.08244 0.08492 0.08715 0.09173 0.09373 0.09590 0.10044 0.10378 0.10652 0.11298 0.12945 0.13554 0.14391 0.15935 0.17914 0.20124 0.22709 0.24652 0.26645 0.29770 0.41639 0.42653 0.43610 0.44545 0.47252 0.48649 0.48936 0.49297 0.49930 0.50235 0.50895 0.51780 0.52633 0.54615 0.54805 0.54950 0.55000 0.55071 0.55490 0.56328 0.62693 0.67939 -1.36089744e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.65896 2.74271 2.70606 2.70871 1.83593 3.55481 3.47469 1.82463 1.85237 3.48895 3.59413 1.84665 1.85505 1.83480 3.35678 3.39918 1.86135 1.82528 3.44497 3.40484 1.85563 1.83657 1.84870 3.62746 1.84877 1.85484 3.43243 1.84919 1.83286 1.82352 1.86318 1.88286 1.90416 1.91399 1.85286 1.94713 1.96025 1.94952 2.01759 2.27418 1.65261 1.63834 1.80136 1.80983 1.76316 1.82036 1.82395 1.70590 1.79058 2.10816 1.84781 2.07236 1.90197 1.82394 1.60124 1.79115 1.60097 1.52129 2.89618 1.59397 1.82221 1.81489 2.82889 1.65948 1.69908 1.78909 1.92897 1.72300 1.83699 2.94357 2.84223 3.06284 3.00824 3.00602 3.05781 2.80899 3.09566 3.19819 3.26825 3.19628 3.18914 3.08401 3.21323 3.14218 3.03058 -3.10717 1.31289 -1.08887 1.09108 -0.77204 3.10938 -0.98687 -2.84999 1.03144 0.88612 -1.15215 -2.81187 -2.61610 -0.47098 1.19999 0.68360 -1.61467 2.54643 0.24816 -0.89120 -2.87704 0.97045 -1.01539 -2.01429 0.36447 -0.16325 2.21552 -0.95930 -2.77621 0.85098 -0.96593 -2.04979 -0.25557 0.27229 2.06651 -1.26721 -2.78360 0.54458 -0.97180 -1.10662 0.48403 2.61899 0.91938 0.82592 -0.87369 -0.38439 1.45172 -3.09191 1.28207 1.55507 -0.35414 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00009 -0.00001 -0.00009 0.00019 -0.00004 -0.00011 -0.00020 0.00000 -0.00001 0.00047 -0.00043 0.00005 0.00000 0.00001 0.00016 0.00015 -0.00002 0.00002 -0.00002 0.00044 0.00002 0.00002 0.00001 -0.00024 0.00003 0.00000 0.00008 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00009 -0.00004 0.00008 -0.00005 -0.00008 -0.00007 0.00013 -0.00054 0.00019 -0.00000 0.00044 0.00002 0.00011 -0.00023 -0.00003 0.00016 0.00010 -0.00049 -0.00015 -0.00030 -0.00046 -0.00001 0.00019 -0.00010 -0.00006 -0.00006 0.00011 -0.00025 -0.00003 0.00006 -0.00013 -0.00001 0.00030 0.00001 -0.00008 -0.00037 0.00014 0.00018 -0.00006 0.00009 0.00001 0.00014 0.00007 0.00006 0.00019 0.00020 0.00011 -0.00003 0.00010 0.00015 -0.00011 0.00002 -0.00029 0.00029 0.00002 -0.00024 0.00034 0.00007 -0.00019 0.00033 0.00006 -0.00021 0.00080 0.00072 0.00063 -0.00171 -0.00215 -0.00191 0.00006 0.00130 -0.00014 0.00111 -0.00066 -0.00052 -0.00066 -0.00052 0.00020 -0.00097 0.00024 -0.00093 0.00027 0.00027 0.00041 0.00041 0.00019 0.00022 -0.00089 -0.00086 -0.00002 0.00003 0.00002 0.00007 -0.00071 -0.00078 0.00037 0.00007 0.00046 0.00016 0.00145 0.00135 0.00031 0.00033 0.00054 0.00057 0.00006 -0.00008 -0.00002 0.00003 0.00000 -0.00028 0.00018 -0.00000 -0.00001 0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00033 -0.00001 -0.00001 -0.00015 -0.00008 -0.00001 0.00002 0.00000 -0.00019 -0.00001 0.00002 -0.00017 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00000 0.00004 0.00001 -0.00018 -0.00020 0.00008 0.00006 -0.00007 0.00029 0.00006 0.00003 0.00023 0.00003 -0.00003 0.00000 -0.00010 0.00007 -0.00021 -0.00001 0.00003 0.00004 0.00008 0.00016 0.00015 -0.00006 0.00021 -0.00004 0.00005 0.00012 0.00004 0.00003 0.00004 -0.00005 0.00003 -0.00007 0.00032 0.00017 0.00010 -0.00002 0.00014 -0.00009 -0.00022 -0.00027 -0.00038 0.00003 -0.00006 0.00006 0.00009 -0.00001 0.00010 0.00025 0.00007 0.00021 -0.00018 0.00005 0.00019 -0.00019 0.00001 0.00016 -0.00023 -0.00001 0.00023 0.00025 0.00005 -0.00024 -0.00016 -0.00060 -0.00035 -0.00032 -0.00007 0.00020 0.00034 0.00032 0.00046 0.00052 0.00028 0.00055 0.00031 -0.00021 -0.00031 -0.00022 -0.00032 0.00008 0.00014 -0.00005 0.00002 -0.00036 -0.00050 -0.00030 -0.00044 -0.00000 0.00019 -0.00011 -0.00014 -0.00018 -0.00021 0.00039 0.00041 -0.00033 -0.00024 -0.00054 -0.00045 -0.00002 -0.00008 -0.00011 0.00022 -0.00004 -0.00039 -0.00002 -0.00000 -0.00002 0.00053 -0.00049 0.00003 0.00003 -0.00000 0.00020 -0.00018 -0.00003 0.00001 -0.00016 0.00036 0.00001 0.00004 0.00001 -0.00044 0.00003 0.00003 -0.00009 0.00004 -0.00001 -0.00000 -0.00002 0.00001 0.00006 -0.00007 0.00008 -0.00000 -0.00007 -0.00024 -0.00007 -0.00046 0.00026 -0.00008 0.00073 0.00008 0.00014 -0.00000 -0.00001 0.00013 0.00010 -0.00060 -0.00008 -0.00051 -0.00047 0.00002 0.00023 -0.00002 0.00010 0.00009 0.00005 -0.00004 -0.00008 0.00011 -0.00001 0.00003 0.00033 0.00005 -0.00013 -0.00034 0.00008 0.00051 0.00011 0.00019 -0.00001 0.00028 -0.00002 -0.00015 -0.00009 -0.00019 0.00014 -0.00009 0.00016 0.00024 -0.00012 0.00013 -0.00003 0.00036 0.00023 -0.00042 0.00040 0.00027 -0.00039 0.00034 0.00022 -0.00044 0.00079 0.00094 0.00089 -0.00166 -0.00239 -0.00207 -0.00054 0.00095 -0.00046 0.00104 -0.00046 -0.00018 -0.00034 -0.00005 0.00072 -0.00069 0.00079 -0.00062 0.00007 -0.00003 0.00019 0.00009 0.00027 0.00036 -0.00093 -0.00084 -0.00039 -0.00047 -0.00028 -0.00037 -0.00072 -0.00059 0.00025 -0.00008 0.00028 -0.00005 0.00184 0.00176 -0.00002 0.00010 -0.00000 0.00012 2.65894 2.74263 2.70595 2.70893 1.83589 3.55442 3.47467 1.82463 1.85235 3.48948 3.59364 1.84668 1.85509 1.83480 3.35698 3.39900 1.86132 1.82529 3.44481 3.40520 1.85564 1.83661 1.84871 3.62702 1.84879 1.85487 3.43234 1.84923 1.83285 1.82351 1.86315 1.88287 1.90422 1.91392 1.85294 1.94712 1.96018 1.94927 2.01752 2.27372 1.65286 1.63826 1.80209 1.80991 1.76331 1.82036 1.82395 1.70604 1.79068 2.10756 1.84773 2.07185 1.90150 1.82396 1.60147 1.79113 1.60107 1.52138 2.89623 1.59393 1.82213 1.81500 2.82888 1.65951 1.69941 1.78914 1.92884 1.72265 1.83707 2.94407 2.84234 3.06302 3.00824 3.00630 3.05779 2.80883 3.09557 3.19800 3.26839 3.19620 3.18930 3.08425 3.21311 3.14230 3.03055 -3.10681 1.31313 -1.08930 1.09148 -0.77177 3.10899 -0.98652 -2.84977 1.03099 0.88691 -1.15121 -2.81098 -2.61777 -0.47337 1.19792 0.68305 -1.61372 2.54597 0.24920 -0.89166 -2.87722 0.97011 -1.01545 -2.01357 0.36378 -0.16246 2.21490 -0.95923 -2.77624 0.85118 -0.96584 -2.04953 -0.25521 0.27135 2.06567 -1.26760 -2.78407 0.54430 -0.97217 -1.10734 0.48344 2.61924 0.91930 0.82620 -0.87374 -0.38255 1.45348 -3.09193 1.28216 1.55507 -0.35402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001664 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.735954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 21 23 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4071 1.4514 1.432 1.4334 0.9715 1.8811 1.8387 0.9656 0.9802 1.8463 1.9019 0.9772 0.9817 0.9709 1.7763 1.7988 0.985 0.9659 1.823 1.8018 0.982 0.9719 0.9783 1.9196 0.9783 0.9815 1.8164 0.9786 0.9699 0.965 0.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 6 21 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 5 13 13 23 5 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 21 23 21 23 23 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 20 23 24 24 22 26 27 27 29 30 30 107.8802 109.1004 109.6636 106.1611 111.5622 112.3139 111.6991 115.5995 130.3008 94.6873 93.8698 103.2103 103.6954 101.0217 104.2991 104.5049 97.7411 102.5929 120.7885 105.872 118.7375 108.9748 104.5042 91.7445 102.6251 91.7287 87.1633 165.939 91.3276 104.4047 103.9853 162.0834 95.0814 97.3502 102.5075 110.5216 98.7205 105.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 18 10 12 12 22 20 10 16 18 10 12 12 22 20 8 9 11 13 17 24 26 30 8 9 11 13 17 24 26 25 20 16 22 16 28 25 28 25 20 16 22 16 28 25 1 1 1 3 1 1 1 2 1 1 1 3 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.8479 175.4877 172.3596 172.2322 175.1997 160.9432 177.3683 183.2425 187.2567 183.1335 182.7245 176.701 184.1044 180.0335 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 2 3 3 3 4 4 4 1 6 23 1 6 21 14 14 30 30 11 11 14 14 13 13 15 15 15 15 17 17 11 11 17 17 7 7 19 19 9 26 9 9 21 21 13 24 13 13 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 5 5 5 5 5 5 5 5 5 21 21 21 23 23 23 16 16 16 16 28 28 28 28 16 16 16 16 22 22 22 22 25 25 25 25 20 20 20 20 21 21 25 25 25 25 23 23 28 28 28 6 21 23 6 21 23 6 21 23 20 20 20 22 22 22 8 17 8 17 24 29 24 29 8 11 8 11 23 24 23 24 26 27 26 27 21 26 21 26 5 5 8 27 8 27 5 5 29 30 29 -178.028 75.2232 -62.3877 62.5143 -44.2345 178.1546 -56.5433 -163.2921 59.0969 50.7712 -66.0133 -161.1081 -149.8917 -26.9852 68.7545 39.1672 -92.5137 145.8996 14.2188 -51.0621 -164.8425 55.6028 -58.1776 -115.4105 20.8826 -9.3534 126.9397 -54.9637 -159.0651 48.7576 -55.3438 -117.4445 -14.6433 15.601 118.4021 -72.6058 -159.4884 31.2022 -55.6803 -63.4047 27.7329 150.0571 52.6766 47.3215 -50.0589 -22.0239 83.1773 -177.1533 73.457 89.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0325071384 PCM SMD-Coulomb. 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1.550422 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7992,-1.4483,-.1884;-1.3692,-2.0132,-1.3441;-1.8665,-1.2172,.7676;.0779,-2.4049,.417;-.1243,-.2306,-.5292;.3074,.1694,.2438;-4.2001,-.3784,-1.3901;.1729,1.4996,1.8775;-2.7496,1.4521,-.8526;2.3146,-1.1115,1.6834;1.9159,-.216,1.7344;1.5705,2.823,-.6985;1.8098,2.0304,-1.232;1.613,-1.6533,1.2873;.673,3.0422,-.9801;1.1252,1.3984,1.6683;1.2921,1.9744,.8908;-4.0393,.0856,-.5587;-3.3904,-.4678,-.0927;-1.9121,1.9553,-.8315;-1.2369,1.2483,-.8663;2.1216,.4464,-2.0322;1.3121,.0626,-1.639;2.8509,.0483,-1.5097;-1.6702,1.4566,1.9767;-1.8138,1.8236,1.0811;-1.78,.5036,1.8333;4.084,-.6698,-.3859;4.3905,-1.5217,-.7197;3.4893,-.8861,.3701; 0.5753599 0.3662800 0.3137127 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -1.11712155e+00 -5.62081880e-01 -4.08577656e-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 5 9 9 9 8 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 0.004901413 0.007858553 0.001845657 0.004658840 -0.009092298 0.001646929 -0.000248116 0.001586086 -0.009886692 -0.008548172 0.000814191 0.005551292 0.004071443 0.003229779 0.001147024 -0.002476225 0.001468818 -0.000790225 0.000101874 -0.001623275 0.003631050 0.000244643 -0.001048888 -0.002012718 0.000913343 -0.001714953 -0.001130376 -0.001439769 0.001703819 0.001103412 0.001020147 0.000588935 -0.001354830 -0.000954831 0.002927511 0.000486341 0.000259765 -0.001289368 0.001853774 -0.000287535 -0.004722156 -0.000514236 0.002493605 -0.001244857 -0.002936404 -0.001926515 0.001320921 0.000418077 0.001373845 0.000617588 0.000719573 0.002481832 0.001002844 -0.001562241 -0.003751192 0.000125908 -0.001772766 0.001956171 0.002980278 -0.001567658 -0.003583315 -0.001126973 0.004042279 0.002284120 0.001284020 0.001331226 -0.001438125 -0.004034844 -0.003373694 -0.000758252 0.000340577 0.000909357 -0.000474707 0.002704331 -0.001600997 0.002704189 -0.000494905 0.000602732 -0.002602662 -0.004521133 0.001177595 0.001242697 0.002491334 0.000392490 -0.001104269 -0.002166767 0.002814439 -0.001114243 0.000034925 -0.001170408 0.009886692 0.002827545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59345793540 -1012.59345928627 -0.000001350868 -1012.59345927129 0.000000014978 -1012.59345931052 -0.000000039226 -1012.59345931073 -0.000000000209 -1012.59345931080 -0.000000000069 -1012.59345931 6 1.009300647751e+03 -4.550898319280e+03 1.461608128052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT32847.400S Tue Aug 1 00:51:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 1.118678 -0.450511 -0.511074 -0.451958 -0.942113 0.279456 0.303099 0.404520 0.432517 -0.733249 0.422812 -0.723267 0.396464 0.304139 0.310580 -0.845260 0.423935 -0.597599 0.304787 -0.804338 0.354451 -0.763997 0.356997 0.411262 -0.683098 0.381205 0.306088 -0.744849 0.309539 0.430783 -1.00000 -24.64322 -24.63986 -24.63671 -19.12837 -19.12111 -19.12103 -19.12022 -19.11707 -19.11564 -19.11278 -19.11200 -19.11039 -6.84967 -1.19277 -1.14955 -1.14922 -1.02178 -1.01788 -1.01327 -1.01068 -1.00566 -1.00307 -0.99636 -0.99273 -0.98743 -0.57074 -0.54000 -0.53273 -0.52890 -0.52761 -0.52575 -0.52345 -0.52133 -0.51733 -0.51342 -0.49566 -0.48849 -0.43673 -0.42731 -0.42301 -0.41298 -0.41042 -0.40633 -0.40463 -0.39896 -0.39514 -0.39167 -0.38043 -0.37930 -0.37528 -0.36743 -0.35411 -0.32411 -0.32381 -0.32178 -0.31989 -0.31822 -0.31564 -0.31483 -0.31169 -0.31019 -0.00323 0.01980 0.02841 0.03298 0.05971 0.07124 0.08217 0.08546 0.08751 0.10905 0.11717 0.12470 0.12727 0.13785 0.13905 0.14314 0.14617 0.15750 0.16115 0.16633 0.16873 0.17547 0.17963 0.18276 0.18732 0.19164 0.20145 0.20787 0.21397 0.21976 0.22055 0.22613 0.22719 0.23389 0.23910 0.24562 0.24934 0.25236 0.25877 0.26037 0.26179 0.27278 0.27782 0.28116 0.28466 0.28698 0.28856 0.29369 0.30075 0.30238 0.30660 0.31165 0.31992 0.32674 0.33549 0.34873 0.36104 0.36398 0.37619 0.39031 0.40497 0.41614 0.42420 0.43147 0.45735 0.46786 0.48609 0.49856 0.50948 0.51416 0.52468 0.53055 0.53324 0.54696 0.55439 0.55672 0.56040 0.56426 0.57737 0.59295 0.60031 0.60358 0.60838 0.61614 0.63238 0.63809 0.64926 0.66434 0.67291 0.68275 0.70589 0.72672 0.74945 0.80588 0.94236 0.94871 0.95004 0.96019 0.97856 0.98562 0.99226 0.99680 1.00253 1.02455 1.03253 1.03560 1.04843 1.06076 1.06478 1.06957 1.07326 1.08424 1.09317 1.09501 1.09957 1.10653 1.11185 1.12283 1.13245 1.14796 1.17142 1.19662 1.22057 1.23938 1.24945 1.26556 1.27789 1.28755 1.29391 1.29953 1.31392 1.32473 1.32963 1.33924 1.35335 1.35992 1.36308 1.37550 1.38380 1.39231 1.39485 1.39910 1.40693 1.41783 1.42309 1.43415 1.43700 1.44120 1.45472 1.45861 1.47088 1.47875 1.50007 1.51464 1.51711 1.52586 1.53994 1.55393 1.57570 1.59734 1.61019 1.62017 1.62956 1.64243 1.65375 1.67954 1.68229 1.69457 1.71003 1.73238 1.75814 1.76309 1.78402 1.79343 1.79514 1.83231 1.84060 1.85795 1.99430 2.01050 2.03942 2.06168 2.07833 2.09561 2.14592 2.18821 2.20425 2.23320 2.24465 2.27525 2.29292 2.30541 2.32699 2.34220 2.36144 2.37497 2.39776 2.40695 2.44080 2.45181 2.46364 2.57050 2.59653 2.64566 2.65800 2.67581 2.69227 2.70216 2.72196 2.74443 2.74921 2.75855 2.78536 2.79215 2.79832 2.81952 2.83165 2.89902 3.07691 3.07876 3.09519 3.09596 3.10058 3.11623 3.13125 3.13339 3.13514 3.14061 3.14287 3.14609 3.15868 3.16673 3.17023 3.18886 3.20487 3.23190 3.25424 3.31180 3.31501 3.32335 3.33507 3.35271 3.35878 3.37976 3.40358 3.56386 3.68004 3.70254 3.71384 3.72292 3.72883 3.75053 3.77293 3.78532 3.80573 3.81428 3.82678 3.83649 3.84907 3.86228 3.89524 3.90032 3.91217 3.91555 3.92569 3.92777 3.93930 3.94240 3.95220 3.95747 3.97733 4.00278 4.10036 4.21885 4.23309 4.38590 4.64557 4.65873 5.00902 5.01537 5.02542 5.04293 5.04627 5.07152 5.08487 5.09397 5.21890 5.33183 5.36442 5.37742 5.40356 5.42822 5.44067 5.45716 5.48588 5.50387 5.62973 5.64408 5.67893 5.68282 5.68987 5.71722 5.72436 5.74783 5.76708 6.32713 6.35713 6.38020 6.43091 6.44523 6.47233 6.50943 6.60286 6.65146 14.57976 49.88262 49.88650 49.90627 49.91271 49.93016 49.94481 49.94958 49.95772 49.99416 66.83828 66.85881 66.87241 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 B F F F O 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 1.082382 -0.443034 -0.480405 -0.466618 -0.932107 0.338257 0.314267 0.406620 0.407392 -0.694883 0.385586 -0.692037 0.378961 0.306945 0.306422 -0.860681 0.421954 -0.667649 0.320411 -0.778110 0.372161 -0.773784 0.367717 0.407536 -0.633528 0.330030 0.299444 -0.759406 0.322150 0.414007 -1.00000 -7.29064588e-01 -7.48526258e-01 -7.05144497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8531 -1.9026 -1.7923 3.2041 -116.0872 -110.1148 -107.8599 -7.7901 3.4320 0.4154 -4.7332 1.2391 3.4941 -7.7901 3.4320 0.4154 -22.7869 -27.9055 -12.5087 10.7014 -74.4962 -43.5555 -32.8371 -17.6076 -5.6061 20.1352 -2895.5405 -1441.3665 -963.0956 -62.8885 63.3088 -89.8441 9.3432 49.7025 -21.5768 -662.1148 -603.9921 -410.3287 72.0568 -19.7916 22.3420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5934593 7.085E-9 1.844E-5 4.2206025,-4.4560521,0.2354496,-2.0942514,-2.5631908,-4.5079485 C01 [X(B1F3H17O9)] 0.3085693 -1.2157871 0.1253083 -0.000044840 0.000018235 -0.000046378 -0.000010884 -0.000014540 0.000010255 -0.000005858 0.000009076 0.000026746 -0.000001375 0.000006610 -0.000010065 0.000062809 0.000017222 0.000006086 -0.000024786 -0.000013374 0.000002686 -0.000018192 -0.000002313 -0.000004479 -0.000007313 0.000006336 0.000027138 0.000003383 0.000000293 0.000000394 0.000017038 -0.000012720 0.000005652 0.000025282 0.000019983 -0.000004618 0.000011188 -0.000032731 0.000008068 0.000013319 0.000010938 -0.000009252 -0.000016829 0.000024058 -0.000010781 0.000008491 -0.000004493 0.000005056 0.000031946 0.000019189 -0.000035817 -0.000002067 -0.000006837 0.000025008 -0.000014816 -0.000004483 -0.000000077 -0.000025670 -0.000005961 0.000001736 -0.000018503 -0.000054012 -0.000010075 -0.000018627 0.000005657 0.000010755 0.000012959 -0.000034600 0.000009316 -0.000019379 0.000004619 -0.000011590 0.000003368 0.000007560 0.000003599 -0.000002639 -0.000027002 0.000010942 0.000011075 0.000006032 -0.000003810 0.000003820 0.000024905 -0.000014882 0.000013670 0.000003875 -0.000013362 0.000002086 0.000002217 -0.000006624 0.000011344 0.000026261 0.000028371 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF14 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; Optimization acidity/ CONF14 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 11 19 19 19 16 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 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 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 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/acidity/water/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 6 21 23 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4071 1.4514 1.432 1.4334 0.9715 1.8811 1.8387 0.9656 0.9802 1.8463 1.9019 0.9772 0.9817 0.9709 1.7763 1.7988 0.985 0.9659 1.823 1.8018 0.982 0.9719 0.9783 1.9196 0.9783 0.9815 1.8164 0.9786 0.9699 0.965 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 6 21 11 11 14 13 13 15 8 8 11 7 7 9 9 9 21 5 13 13 23 5 8 8 26 24 24 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 6 21 23 21 23 23 14 30 30 15 17 17 11 17 17 9 19 19 21 26 26 20 23 24 24 22 26 27 27 29 30 30 107.8802 109.1004 109.6636 106.1611 111.5622 112.3139 111.6991 115.5995 130.3008 94.6873 93.8698 103.2103 103.6954 101.0217 104.2991 104.5049 97.7411 102.5929 120.7885 105.872 118.7375 108.9748 104.5042 91.7445 102.6251 91.7287 87.1633 165.939 91.3276 104.4047 103.9853 162.0834 95.0814 97.3502 102.5075 110.5216 98.7205 105.2518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 16 18 10 12 12 22 20 10 16 18 10 12 12 22 20 10 8 9 11 13 17 24 26 30 8 9 11 13 17 24 26 30 25 20 16 22 16 28 25 28 25 20 16 22 16 28 25 28 1 1 1 3 1 1 1 2 1 1 1 3 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.8479 175.4877 172.3596 172.2322 175.1997 160.9432 177.3683 183.2425 187.2567 183.1335 182.7245 176.701 184.1044 180.0335 173.6397 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 2 2 2 3 3 3 4 4 4 1 6 23 1 6 21 14 14 30 30 11 11 14 14 13 13 15 15 15 15 17 17 11 11 17 17 7 7 19 19 9 26 9 9 21 21 13 24 13 13 23 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 21 21 21 23 23 23 16 16 16 16 28 28 28 28 16 16 16 16 22 22 22 22 25 25 25 25 20 20 20 20 21 21 25 25 25 25 23 23 28 28 28 28 6 21 23 6 21 23 6 21 23 20 20 20 22 22 22 8 17 8 17 24 29 24 29 8 11 8 11 23 24 23 24 26 27 26 27 21 26 21 26 5 5 8 27 8 27 5 5 29 30 29 30 -178.028 75.2232 -62.3877 62.5143 -44.2345 178.1546 -56.5433 -163.2921 59.0969 50.7712 -66.0133 -161.1081 -149.8917 -26.9852 68.7545 39.1672 -92.5137 145.8996 14.2188 -51.0621 -164.8425 55.6028 -58.1776 -115.4105 20.8826 -9.3534 126.9397 -54.9637 -159.0651 48.7576 -55.3438 -117.4445 -14.6433 15.601 118.4021 -72.6058 -159.4884 31.2022 -55.6803 -63.4047 27.7329 150.0571 52.6766 47.3215 -50.0589 -22.0239 83.1773 -177.1533 73.457 89.0992 -20.2905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00031 0.00072 0.00108 0.00131 0.00185 0.00216 0.00259 0.00329 0.00384 0.00413 0.00521 0.00537 0.00612 0.00669 0.00733 0.00757 0.00859 0.00904 0.00934 0.00989 0.01060 0.01105 0.01124 0.01189 0.01247 0.01285 0.01309 0.01387 0.01432 0.01482 0.01554 0.01605 0.01715 0.01729 0.01791 0.01904 0.01956 0.02056 0.02245 0.02512 0.02887 0.03729 0.03895 0.04593 0.04895 0.05477 0.05628 0.06149 0.06294 0.06583 0.06683 0.07087 0.07243 0.07756 0.08415 0.09504 0.14831 0.16090 0.18700 0.19181 0.25322 0.26293 0.30520 0.38642 0.39085 0.42069 0.43639 0.43929 0.44462 0.45670 0.46099 0.46676 0.47701 0.48290 0.48721 0.49069 0.49496 0.50376 0.51246 0.52343 0.52656 0.52708 0.56941 Angle between quadratic step and forces= 73.18 degrees. 1 2 3 0.00201210 0.00000889 0.00000000 0.00000503 0.00000199 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.65896 2.74271 2.70606 2.70871 1.83593 3.55481 3.47469 1.82463 1.85237 3.48895 3.59413 1.84665 1.85505 1.83480 3.35678 3.39918 1.86135 1.82528 3.44497 3.40484 1.85563 1.83657 1.84870 3.62746 1.84877 1.85484 3.43243 1.84919 1.83286 1.82352 1.86318 1.88286 1.90416 1.91399 1.85286 1.94713 1.96025 1.94952 2.01759 2.27418 1.65261 1.63834 1.80136 1.80983 1.76316 1.82036 1.82395 1.70590 1.79058 2.10816 1.84781 2.07236 1.90197 1.82394 1.60124 1.79115 1.60097 1.52129 2.89618 1.59397 1.82221 1.81489 2.82889 1.65948 1.69908 1.78909 1.92897 1.72300 1.83699 2.94357 2.84223 3.06284 3.00824 3.00602 3.05781 2.80899 3.09566 3.19819 3.26825 3.19628 3.18914 3.08401 3.21323 3.14218 3.03058 -3.10717 1.31289 -1.08887 1.09108 -0.77204 3.10938 -0.98687 -2.84999 1.03144 0.88612 -1.15215 -2.81187 -2.61610 -0.47098 1.19999 0.68360 -1.61467 2.54643 0.24816 -0.89120 -2.87704 0.97045 -1.01539 -2.01429 0.36447 -0.16325 2.21552 -0.95930 -2.77621 0.85098 -0.96593 -2.04979 -0.25557 0.27229 2.06651 -1.26721 -2.78360 0.54458 -0.97180 -1.10662 0.48403 2.61899 0.91938 0.82592 -0.87369 -0.38439 1.45172 -3.09191 1.28207 1.55507 -0.35414 0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00035 -0.00015 0.00034 -0.00021 -0.00234 -0.00067 -0.00001 -0.00006 0.00042 -0.00052 -0.00004 0.00017 -0.00005 0.00004 -0.00139 -0.00011 -0.00002 -0.00064 0.00113 -0.00000 0.00002 0.00008 -0.00093 0.00003 -0.00001 0.00002 0.00003 -0.00008 0.00000 -0.00004 0.00015 0.00006 -0.00019 0.00008 0.00001 -0.00009 -0.00059 -0.00061 -0.00258 0.00116 -0.00010 0.00362 0.00023 0.00105 0.00100 0.00006 0.00176 0.00047 -0.00203 0.00019 -0.00358 -0.00073 0.00005 -0.00004 0.00023 0.00099 -0.00045 0.00060 -0.00097 -0.00144 0.00022 0.00103 0.00107 0.00104 0.00009 -0.00032 -0.00093 -0.00014 0.00199 0.00028 0.00157 -0.00045 0.00151 -0.00000 -0.00018 -0.00081 -0.00105 -0.00008 -0.00070 0.00009 0.00063 0.00030 0.00028 0.00035 0.00093 0.00020 -0.00208 0.00086 0.00013 -0.00215 0.00082 0.00009 -0.00219 0.00082 0.00104 0.00049 -0.00590 -0.00849 -0.00699 -0.00420 0.00211 -0.00252 0.00378 -0.00179 -0.00084 -0.00103 -0.00008 0.00386 -0.00197 0.00459 -0.00125 -0.00167 -0.00156 -0.00078 -0.00067 0.00264 0.00299 -0.00361 -0.00326 -0.00085 -0.00041 -0.00078 -0.00034 -0.00054 0.00037 0.00030 -0.00077 0.00019 -0.00088 0.00794 0.00620 -0.00067 -0.00000 0.00064 0.00131 0.00004 -0.00035 -0.00015 0.00034 -0.00021 -0.00235 -0.00067 -0.00001 -0.00006 0.00042 -0.00052 -0.00004 0.00017 -0.00005 0.00004 -0.00139 -0.00011 -0.00002 -0.00064 0.00113 -0.00000 0.00002 0.00008 -0.00093 0.00003 -0.00001 0.00001 0.00003 -0.00008 0.00000 -0.00004 0.00015 0.00006 -0.00019 0.00008 0.00001 -0.00009 -0.00059 -0.00061 -0.00258 0.00116 -0.00010 0.00362 0.00023 0.00105 0.00099 0.00005 0.00176 0.00047 -0.00204 0.00018 -0.00359 -0.00073 0.00005 -0.00004 0.00023 0.00099 -0.00045 0.00060 -0.00097 -0.00144 0.00022 0.00103 0.00107 0.00104 0.00009 -0.00032 -0.00093 -0.00014 0.00199 0.00028 0.00157 -0.00045 0.00151 -0.00000 -0.00018 -0.00081 -0.00105 -0.00008 -0.00070 0.00009 0.00063 0.00029 0.00028 0.00035 0.00093 0.00020 -0.00208 0.00086 0.00013 -0.00215 0.00082 0.00009 -0.00219 0.00082 0.00104 0.00049 -0.00591 -0.00849 -0.00699 -0.00420 0.00210 -0.00252 0.00378 -0.00179 -0.00084 -0.00103 -0.00008 0.00386 -0.00197 0.00459 -0.00125 -0.00167 -0.00156 -0.00078 -0.00067 0.00264 0.00299 -0.00361 -0.00326 -0.00085 -0.00041 -0.00078 -0.00034 -0.00054 0.00037 0.00030 -0.00077 0.00019 -0.00088 0.00794 0.00620 -0.00067 -0.00000 0.00064 0.00131 2.65900 2.74237 2.70591 2.70905 1.83573 3.55246 3.47403 1.82462 1.85231 3.48937 3.59361 1.84661 1.85522 1.83475 3.35682 3.39780 1.86124 1.82526 3.44433 3.40597 1.85563 1.83658 1.84878 3.62653 1.84880 1.85483 3.43244 1.84923 1.83278 1.82352 1.86313 1.88301 1.90422 1.91380 1.85294 1.94714 1.96015 1.94893 2.01698 2.27160 1.65377 1.63823 1.80498 1.81006 1.76421 1.82136 1.82401 1.70766 1.79106 2.10612 1.84799 2.06877 1.90124 1.82399 1.60121 1.79137 1.60196 1.52083 2.89678 1.59299 1.82076 1.81510 2.82992 1.66056 1.70012 1.78919 1.92864 1.72207 1.83685 2.94556 2.84252 3.06441 3.00779 3.00753 3.05781 2.80881 3.09485 3.19714 3.26816 3.19558 3.18923 3.08464 3.21352 3.14246 3.03093 -3.10624 1.31309 -1.09095 1.09194 -0.77190 3.10724 -0.98605 -2.84990 1.02925 0.88695 -1.15111 -2.81138 -2.62201 -0.47947 1.19301 0.67940 -1.61257 2.54391 0.25195 -0.89300 -2.87788 0.96942 -1.01547 -2.01043 0.36250 -0.15866 2.21427 -0.96097 -2.77777 0.85020 -0.96660 -2.04715 -0.25258 0.26868 2.06325 -1.26806 -2.78401 0.54380 -0.97215 -1.10716 0.48440 2.61929 0.91861 0.82611 -0.87457 -0.37645 1.45792 -3.09258 1.28206 1.55572 -0.35283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.007127 0.002016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.283200e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1067.4200546264 30 30 30 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) -0.0343642128 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407060 0.000000 1.451382 2.310917 0.000000 1.431985 2.312799 2.305226 0.000000 1.433386 2.322013 2.385422 2.379880 0.000000 2.007047 3.177461 2.631042 2.590275 0.971534 0.000000 3.762411 3.269383 3.287131 5.066919 4.168392 4.825696 0.000000 3.728629 5.009617 3.573705 4.169721 2.978871 2.110959 5.772969 0.000000 3.557836 3.762376 3.245029 4.948024 3.134976 3.491768 2.396636 3.999573 0.000000 3.648658 4.852822 4.281532 2.877445 3.408851 2.782513 7.240606 3.382665 6.216926 0.000000 3.547851 4.847609 4.030314 3.147258 3.047365 2.226574 6.869844 2.449795 5.589436 0.981652 0.000000 4.911180 5.696280 5.503156 5.550026 3.496446 3.086255 6.635304 3.215580 4.534942 4.659148 3.908086 0.000000 4.471807 5.144816 5.297123 5.038847 3.057178 2.810422 6.476601 3.553821 4.611491 4.315774 3.722408 0.984984 0.000000 2.835174 3.993456 3.545039 1.918060 2.888296 2.473040 6.525867 3.516104 5.766761 0.970933 1.535472 4.897190 4.467093 0.000000 4.791598 5.464484 5.257923 5.654845 3.398562 3.144046 5.967906 3.285689 3.776014 5.200342 4.419197 0.965895 1.542635 5.298432 0.000000 3.905682 5.189994 4.074613 4.138533 3.007316 2.051468 6.392996 0.980231 4.623013 2.777503 1.798769 2.798136 3.046293 3.113845 3.149818 0.000000 4.153687 5.289473 4.491971 4.569117 2.980682 2.155534 6.395546 1.565753 4.432556 3.346144 2.428640 1.823002 2.185695 3.663402 2.241448 0.981957 0.000000 3.603993 3.485844 2.859638 4.909748 3.927867 4.420936 0.965552 5.067266 1.901931 6.843464 6.388576 6.243611 6.200597 6.195213 5.578972 5.775437 5.838915 0.000000 2.772193 2.835356 1.903673 4.005090 3.303649 3.767307 1.531947 4.522091 2.162040 6.009684 5.617692 5.983855 5.880525 5.323916 5.442317 5.193720 5.371926 0.971869 0.000000 3.638337 4.038194 3.553013 4.952819 2.840063 3.045011 3.315618 3.448693 0.977205 5.796218 5.094317 3.591537 3.744171 5.471618 2.808236 3.973022 3.637843 2.845218 2.933038 0.000000 2.814836 3.299013 3.024009 4.089181 1.881122 2.186593 3.420740 3.094967 1.526396 4.968238 4.341396 3.223201 3.166627 4.602136 2.622706 3.467922 3.163927 3.049617 2.860270 0.978290 0.000000 3.939626 4.325407 5.148889 4.278481 2.785916 2.923776 6.407574 4.493520 5.111830 4.033657 3.829884 2.780395 1.801763 3.960629 3.153337 3.948783 3.400952 6.344923 5.914326 4.470967 3.644411 0.000000 2.974044 3.403804 4.187256 3.440812 1.838729 2.136803 5.535502 3.965828 4.364214 3.663612 3.438249 2.927594 2.070062 3.405600 3.117784 3.571754 3.170938 5.459443 4.978555 3.824968 2.915550 0.978327 0.000000 4.160367 4.699637 5.388970 4.173710 3.144983 3.091782 7.064953 4.555283 5.810990 3.439303 3.386437 3.161749 2.256029 3.500124 3.740010 3.860138 3.449932 6.955625 6.420882 5.175274 4.308607 0.981540 1.544242 0.000000 3.726244 4.812270 2.940973 4.516554 3.393502 2.927529 4.593818 1.846271 3.028265 4.749741 3.964367 4.418763 4.768134 4.574545 4.092384 2.812966 3.197282 3.731069 3.308326 2.862377 2.883367 5.609747 4.889836 5.880355 0.000000 3.653315 4.560738 3.057340 4.679698 3.109180 2.817218 4.080440 2.164790 2.180102 5.101174 4.300865 3.952047 4.303858 4.886203 3.452171 3.027146 3.115396 3.265357 3.018956 1.919568 2.110905 5.203477 4.502336 5.623451 0.978550 0.000000 2.976480 4.074215 2.025910 3.730550 2.976875 2.644833 4.126180 2.192629 3.008996 4.404223 3.766600 4.797369 4.961172 4.057500 4.514072 3.044334 3.534015 3.316794 2.691970 3.037417 2.852599 5.492503 4.670374 5.729578 0.969907 1.519661 0.000000 4.948810 5.697470 6.085943 4.438993 4.233619 3.919694 8.349911 5.012533 7.170656 2.758259 3.066290 4.314512 3.630244 3.142088 5.076173 4.153500 4.051685 8.160221 7.482890 6.560785 5.676453 2.794178 3.128907 1.816363 6.573753 6.569116 6.378745 0.000000 5.217247 5.814239 6.438472 4.546478 4.699611 4.523260 8.692238 5.801802 7.735709 3.201919 3.721663 5.179692 4.420343 3.429186 5.892137 4.989122 4.941256 8.583137 7.876874 7.198969 6.273884 3.277804 3.582076 2.336493 7.271328 7.275073 6.978121 0.964963 0.000000 4.361016 5.273880 5.380654 3.734490 3.781052 3.354783 7.904624 4.354504 6.773882 1.776332 2.187632 4.310584 3.727352 2.224863 5.018645 3.534541 3.644313 7.647639 6.907871 6.220364 5.331145 3.068765 3.110698 2.194153 5.889764 5.997549 5.642458 0.985951 1.550422 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7992,-1.4483,-.1884;-1.3692,-2.0132,-1.3441;-1.8665,-1.2172,.7676;.0779,-2.4049,.417;-.1243,-.2306,-.5292;.3074,.1694,.2438;-4.2001,-.3784,-1.3901;.1729,1.4996,1.8775;-2.7496,1.4521,-.8526;2.3146,-1.1115,1.6834;1.9159,-.216,1.7344;1.5705,2.823,-.6985;1.8098,2.0304,-1.232;1.613,-1.6533,1.2873;.673,3.0422,-.9801;1.1252,1.3984,1.6683;1.2921,1.9744,.8908;-4.0393,.0856,-.5587;-3.3904,-.4678,-.0927;-1.9121,1.9553,-.8315;-1.2369,1.2483,-.8663;2.1216,.4464,-2.0322;1.3121,.0626,-1.639;2.8509,.0483,-1.5097;-1.6702,1.4566,1.9767;-1.8138,1.8236,1.0811;-1.78,.5036,1.8333;4.084,-.6698,-.3859;4.3905,-1.5217,-.7197;3.4893,-.8861,.3701; 0.5753599 0.3662800 0.3137127 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345931082 -1012.59345931 1 1.009300633802e+03 -4.550898289306e+03 1.461608112028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.58D+01 1.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.72D+00 1.74D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.45D-02 1.76D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.26D-04 8.79D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.26D-07 4.11D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.44D-10 1.55D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.15D-13 4.38D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.75D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.515 -1.474 117.565 -0.078 0.195 117.298 113.449 -1.656 110.691 0.571 0.463 109.880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9330.400S Tue Aug 1 01:11:23 2023 -24.64322 -24.63985 -24.63671 -19.12837 -19.12111 -19.12103 -19.12022 -19.11707 -19.11564 -19.11278 -19.11200 -19.11039 -6.84967 -1.19277 -1.14955 -1.14922 -1.02178 -1.01788 -1.01327 -1.01068 -1.00566 -1.00307 -0.99636 -0.99273 -0.98743 -0.57074 -0.54000 -0.53273 -0.52890 -0.52761 -0.52575 -0.52345 -0.52133 -0.51733 -0.51342 -0.49566 -0.48849 -0.43673 -0.42731 -0.42301 -0.41298 -0.41042 -0.40633 -0.40463 -0.39896 -0.39514 -0.39167 -0.38043 -0.37930 -0.37528 -0.36743 -0.35411 -0.32411 -0.32381 -0.32178 -0.31989 -0.31822 -0.31564 -0.31483 -0.31169 -0.31019 -0.00323 0.01980 0.02841 0.03298 0.05971 0.07124 0.08217 0.08546 0.08751 0.10905 0.11717 0.12470 0.12727 0.13785 0.13905 0.14314 0.14617 0.15750 0.16115 0.16633 0.16873 0.17547 0.17963 0.18276 0.18732 0.19164 0.20145 0.20787 0.21397 0.21976 0.22055 0.22613 0.22719 0.23389 0.23910 0.24562 0.24934 0.25236 0.25877 0.26037 0.26179 0.27278 0.27782 0.28116 0.28466 0.28698 0.28856 0.29369 0.30075 0.30238 0.30660 0.31165 0.31992 0.32674 0.33549 0.34873 0.36104 0.36398 0.37619 0.39031 0.40497 0.41614 0.42420 0.43147 0.45735 0.46786 0.48609 0.49856 0.50948 0.51416 0.52468 0.53055 0.53324 0.54696 0.55439 0.55672 0.56040 0.56426 0.57737 0.59295 0.60031 0.60358 0.60838 0.61614 0.63238 0.63809 0.64926 0.66434 0.67291 0.68275 0.70589 0.72672 0.74945 0.80588 0.94236 0.94871 0.95004 0.96019 0.97856 0.98562 0.99226 0.99680 1.00253 1.02455 1.03253 1.03560 1.04843 1.06076 1.06478 1.06957 1.07326 1.08424 1.09317 1.09501 1.09957 1.10653 1.11185 1.12283 1.13245 1.14796 1.17142 1.19662 1.22057 1.23938 1.24945 1.26556 1.27789 1.28755 1.29391 1.29953 1.31392 1.32473 1.32963 1.33924 1.35335 1.35992 1.36308 1.37550 1.38380 1.39231 1.39485 1.39910 1.40693 1.41783 1.42309 1.43415 1.43700 1.44120 1.45472 1.45861 1.47088 1.47875 1.50007 1.51464 1.51711 1.52586 1.53994 1.55393 1.57570 1.59734 1.61019 1.62017 1.62956 1.64243 1.65375 1.67954 1.68229 1.69457 1.71003 1.73238 1.75814 1.76309 1.78402 1.79343 1.79514 1.83231 1.84060 1.85795 1.99430 2.01050 2.03942 2.06168 2.07833 2.09561 2.14592 2.18821 2.20425 2.23320 2.24465 2.27525 2.29292 2.30541 2.32699 2.34220 2.36144 2.37497 2.39776 2.40695 2.44080 2.45181 2.46364 2.57050 2.59653 2.64566 2.65800 2.67581 2.69227 2.70216 2.72196 2.74443 2.74921 2.75855 2.78536 2.79215 2.79832 2.81952 2.83165 2.89902 3.07691 3.07876 3.09519 3.09596 3.10058 3.11623 3.13125 3.13339 3.13514 3.14061 3.14287 3.14609 3.15868 3.16673 3.17023 3.18886 3.20487 3.23190 3.25424 3.31180 3.31501 3.32335 3.33507 3.35271 3.35878 3.37976 3.40358 3.56386 3.68004 3.70254 3.71384 3.72292 3.72883 3.75053 3.77293 3.78532 3.80573 3.81428 3.82678 3.83649 3.84907 3.86228 3.89524 3.90032 3.91217 3.91555 3.92569 3.92777 3.93930 3.94240 3.95220 3.95747 3.97733 4.00278 4.10036 4.21885 4.23309 4.38590 4.64557 4.65873 5.00902 5.01537 5.02542 5.04293 5.04627 5.07152 5.08487 5.09397 5.21890 5.33183 5.36442 5.37742 5.40356 5.42822 5.44067 5.45716 5.48588 5.50387 5.62973 5.64408 5.67893 5.68282 5.68987 5.71722 5.72436 5.74783 5.76708 6.32713 6.35713 6.38020 6.43091 6.44523 6.47233 6.50944 6.60286 6.65146 14.57976 49.88262 49.88650 49.90627 49.91271 49.93016 49.94481 49.94958 49.95772 49.99416 66.83828 66.85881 66.87241 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 B F F F O 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 1.082383 -0.443034 -0.480405 -0.466618 -0.932107 0.338257 0.314267 0.406620 0.407392 -0.694883 0.385586 -0.692037 0.378961 0.306945 0.306422 -0.860681 0.421954 -0.667649 0.320411 -0.778110 0.372161 -0.773783 0.367717 0.407536 -0.633528 0.330030 0.299444 -0.759406 0.322150 0.414007 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.082383 -0.443034 -0.480405 -0.466618 -0.593851 -0.002352 -0.006654 -0.032107 -0.032971 0.001443 0.001470 -0.004054 -0.023250 -1.00000 -7.29064611e-01 -7.48526310e-01 -7.05144608e-01 1.21515111e+02 -1.47435018e+00 1.17564954e+02 -7.82551457e-02 1.94743498e-01 1.17297743e+02 -10.3086 -4.1067 -0.0008 -0.0001 0.0009 10.8421 25.1315 34.5653 39.1645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6959 34.1938 39.1357 50.3908 53.9747 55.8847 61.1542 66.2067 72.6224 90.6515 99.3952 102.8568 133.2909 141.9394 158.9053 170.0908 177.9281 179.0259 187.8553 191.7425 206.9481 218.0909 223.5308 226.7996 235.8652 255.5032 308.0400 314.9426 353.6220 361.1517 396.0284 419.1859 427.7540 452.8183 466.6665 475.2170 498.1050 508.0130 514.8798 527.5595 552.2778 567.1282 596.6821 607.3604 643.9206 659.7580 701.4760 713.6109 726.6098 733.9433 746.7346 768.6247 783.7560 822.4851 859.6347 880.9139 950.9772 1061.2515 1230.5593 1609.2448 1624.1137 1627.6750 1644.0612 1644.4339 1651.1446 1658.7606 1674.3953 3352.7515 3377.9403 3432.2490 3475.2724 3484.2464 3490.0629 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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 -1012.5934593 2.22E-9 1.845E-5 0.2240244 0.2505646 -1012.3428947 -1012.3419505 -1012.4267583 4.2206025,-4.4560503,0.2354478,-2.0942468,-2.5631899,-4.5079487 C01 [X(B1F3H17O9)] 0.3085693 -1.2157872 0.1253083 2.3091339 0.073621 -0.0080191 0.1235424 2.4499254 0.0404176 -0.0848958 0.0568353 2.3057418 -0.7605377 0.2994634 -0.1062209 0.2690597 -1.1184708 0.1803858 -0.0877726 0.175531 -0.670009 -0.7332251 -0.0110056 -0.0811769 -0.0035839 -0.7531746 -0.1044611 -0.0496718 -0.1141209 -1.4168002 -1.2369858 0.0277571 0.3518119 0.0386529 -0.7708394 -0.0324152 0.3443683 -0.0497673 -0.7736124 -1.1185121 -0.3250126 0.0304805 -0.3317906 -1.5224126 -0.1107348 0.0405372 -0.1668894 -1.1586012 0.3766821 -0.0826145 -0.0113661 -0.1012421 0.6796149 -0.0914632 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1067.4200546264 30 30 30 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) -0.0343642128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407060 0.000000 1.451382 2.310917 0.000000 1.431985 2.312799 2.305226 0.000000 1.433386 2.322013 2.385422 2.379880 0.000000 2.007047 3.177461 2.631042 2.590275 0.971534 0.000000 3.762411 3.269383 3.287131 5.066919 4.168392 4.825696 0.000000 3.728629 5.009617 3.573705 4.169721 2.978871 2.110959 5.772969 0.000000 3.557836 3.762376 3.245029 4.948024 3.134976 3.491768 2.396636 3.999573 0.000000 3.648658 4.852822 4.281532 2.877445 3.408851 2.782513 7.240606 3.382665 6.216926 0.000000 3.547851 4.847609 4.030314 3.147258 3.047365 2.226574 6.869844 2.449795 5.589436 0.981652 0.000000 4.911180 5.696280 5.503156 5.550026 3.496446 3.086255 6.635304 3.215580 4.534942 4.659148 3.908086 0.000000 4.471807 5.144816 5.297123 5.038847 3.057178 2.810422 6.476601 3.553821 4.611491 4.315774 3.722408 0.984984 0.000000 2.835174 3.993456 3.545039 1.918060 2.888296 2.473040 6.525867 3.516104 5.766761 0.970933 1.535472 4.897190 4.467093 0.000000 4.791598 5.464484 5.257923 5.654845 3.398562 3.144046 5.967906 3.285689 3.776014 5.200342 4.419197 0.965895 1.542635 5.298432 0.000000 3.905682 5.189994 4.074613 4.138533 3.007316 2.051468 6.392996 0.980231 4.623013 2.777503 1.798769 2.798136 3.046293 3.113845 3.149818 0.000000 4.153687 5.289473 4.491971 4.569117 2.980682 2.155534 6.395546 1.565753 4.432556 3.346144 2.428640 1.823002 2.185695 3.663402 2.241448 0.981957 0.000000 3.603993 3.485844 2.859638 4.909748 3.927867 4.420936 0.965552 5.067266 1.901931 6.843464 6.388576 6.243611 6.200597 6.195213 5.578972 5.775437 5.838915 0.000000 2.772193 2.835356 1.903673 4.005090 3.303649 3.767307 1.531947 4.522091 2.162040 6.009684 5.617692 5.983855 5.880525 5.323916 5.442317 5.193720 5.371926 0.971869 0.000000 3.638337 4.038194 3.553013 4.952819 2.840063 3.045011 3.315618 3.448693 0.977205 5.796218 5.094317 3.591537 3.744171 5.471618 2.808236 3.973022 3.637843 2.845218 2.933038 0.000000 2.814836 3.299013 3.024009 4.089181 1.881122 2.186593 3.420740 3.094967 1.526396 4.968238 4.341396 3.223201 3.166627 4.602136 2.622706 3.467922 3.163927 3.049617 2.860270 0.978290 0.000000 3.939626 4.325407 5.148889 4.278481 2.785916 2.923776 6.407574 4.493520 5.111830 4.033657 3.829884 2.780395 1.801763 3.960629 3.153337 3.948783 3.400952 6.344923 5.914326 4.470967 3.644411 0.000000 2.974044 3.403804 4.187256 3.440812 1.838729 2.136803 5.535502 3.965828 4.364214 3.663612 3.438249 2.927594 2.070062 3.405600 3.117784 3.571754 3.170938 5.459443 4.978555 3.824968 2.915550 0.978327 0.000000 4.160367 4.699637 5.388970 4.173710 3.144983 3.091782 7.064953 4.555283 5.810990 3.439303 3.386437 3.161749 2.256029 3.500124 3.740010 3.860138 3.449932 6.955625 6.420882 5.175274 4.308607 0.981540 1.544242 0.000000 3.726244 4.812270 2.940973 4.516554 3.393502 2.927529 4.593818 1.846271 3.028265 4.749741 3.964367 4.418763 4.768134 4.574545 4.092384 2.812966 3.197282 3.731069 3.308326 2.862377 2.883367 5.609747 4.889836 5.880355 0.000000 3.653315 4.560738 3.057340 4.679698 3.109180 2.817218 4.080440 2.164790 2.180102 5.101174 4.300865 3.952047 4.303858 4.886203 3.452171 3.027146 3.115396 3.265357 3.018956 1.919568 2.110905 5.203477 4.502336 5.623451 0.978550 0.000000 2.976480 4.074215 2.025910 3.730550 2.976875 2.644833 4.126180 2.192629 3.008996 4.404223 3.766600 4.797369 4.961172 4.057500 4.514072 3.044334 3.534015 3.316794 2.691970 3.037417 2.852599 5.492503 4.670374 5.729578 0.969907 1.519661 0.000000 4.948810 5.697470 6.085943 4.438993 4.233619 3.919694 8.349911 5.012533 7.170656 2.758259 3.066290 4.314512 3.630244 3.142088 5.076173 4.153500 4.051685 8.160221 7.482890 6.560785 5.676453 2.794178 3.128907 1.816363 6.573753 6.569116 6.378745 0.000000 5.217247 5.814239 6.438472 4.546478 4.699611 4.523260 8.692238 5.801802 7.735709 3.201919 3.721663 5.179692 4.420343 3.429186 5.892137 4.989122 4.941256 8.583137 7.876874 7.198969 6.273884 3.277804 3.582076 2.336493 7.271328 7.275073 6.978121 0.964963 0.000000 4.361016 5.273880 5.380654 3.734490 3.781052 3.354783 7.904624 4.354504 6.773882 1.776332 2.187632 4.310584 3.727352 2.224863 5.018645 3.534541 3.644313 7.647639 6.907871 6.220364 5.331145 3.068765 3.110698 2.194153 5.889764 5.997549 5.642458 0.985951 1.550422 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7992,-1.4483,-.1884;-1.3692,-2.0132,-1.3441;-1.8665,-1.2172,.7676;.0779,-2.4049,.417;-.1243,-.2306,-.5292;.3074,.1694,.2438;-4.2001,-.3784,-1.3901;.1729,1.4996,1.8775;-2.7496,1.4521,-.8526;2.3146,-1.1115,1.6834;1.9159,-.216,1.7344;1.5705,2.823,-.6985;1.8098,2.0304,-1.232;1.613,-1.6533,1.2873;.673,3.0422,-.9801;1.1252,1.3984,1.6683;1.2921,1.9744,.8908;-4.0393,.0856,-.5587;-3.3904,-.4678,-.0927;-1.9121,1.9553,-.8315;-1.2369,1.2483,-.8663;2.1216,.4464,-2.0322;1.3121,.0626,-1.639;2.8509,.0483,-1.5097;-1.6702,1.4566,1.9767;-1.8138,1.8236,1.0811;-1.78,.5036,1.8333;4.084,-.6698,-.3859;4.3905,-1.5217,-.7197;3.4893,-.8861,.3701; 0.5753599 0.3662800 0.3137127 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345931079 -1012.59345931 1 1.009300653258e+03 -4.550898295523e+03 1.461608098789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT159.400S Tue Aug 1 01:11:46 2023 -24.64322 -24.63986 -24.63671 -19.12837 -19.12111 -19.12103 -19.12022 -19.11707 -19.11564 -19.11278 -19.11200 -19.11039 -6.84967 -1.19277 -1.14955 -1.14922 -1.02178 -1.01788 -1.01327 -1.01068 -1.00566 -1.00307 -0.99636 -0.99273 -0.98743 -0.57074 -0.54000 -0.53273 -0.52890 -0.52761 -0.52575 -0.52345 -0.52133 -0.51733 -0.51342 -0.49566 -0.48849 -0.43673 -0.42731 -0.42301 -0.41298 -0.41042 -0.40633 -0.40463 -0.39896 -0.39514 -0.39167 -0.38043 -0.37930 -0.37528 -0.36743 -0.35411 -0.32411 -0.32381 -0.32178 -0.31989 -0.31822 -0.31564 -0.31483 -0.31169 -0.31019 -0.00323 0.01980 0.02841 0.03298 0.05971 0.07124 0.08217 0.08546 0.08751 0.10905 0.11717 0.12470 0.12727 0.13785 0.13905 0.14314 0.14617 0.15750 0.16115 0.16633 0.16873 0.17547 0.17963 0.18276 0.18732 0.19164 0.20145 0.20787 0.21397 0.21976 0.22055 0.22613 0.22719 0.23389 0.23910 0.24562 0.24934 0.25236 0.25877 0.26037 0.26179 0.27278 0.27782 0.28116 0.28466 0.28698 0.28856 0.29369 0.30075 0.30238 0.30660 0.31165 0.31992 0.32674 0.33549 0.34873 0.36104 0.36398 0.37619 0.39031 0.40497 0.41614 0.42420 0.43147 0.45735 0.46786 0.48609 0.49856 0.50948 0.51416 0.52468 0.53055 0.53324 0.54696 0.55439 0.55672 0.56040 0.56426 0.57737 0.59295 0.60031 0.60358 0.60838 0.61614 0.63238 0.63809 0.64926 0.66434 0.67291 0.68275 0.70589 0.72672 0.74945 0.80588 0.94236 0.94871 0.95004 0.96019 0.97856 0.98562 0.99226 0.99680 1.00253 1.02455 1.03253 1.03560 1.04843 1.06076 1.06478 1.06957 1.07326 1.08424 1.09317 1.09501 1.09957 1.10653 1.11185 1.12283 1.13245 1.14796 1.17142 1.19662 1.22057 1.23938 1.24945 1.26556 1.27789 1.28755 1.29391 1.29953 1.31392 1.32473 1.32963 1.33924 1.35335 1.35992 1.36308 1.37550 1.38380 1.39231 1.39485 1.39910 1.40693 1.41783 1.42309 1.43415 1.43700 1.44120 1.45472 1.45861 1.47088 1.47875 1.50007 1.51464 1.51711 1.52586 1.53994 1.55393 1.57570 1.59734 1.61019 1.62017 1.62956 1.64243 1.65375 1.67954 1.68229 1.69457 1.71003 1.73238 1.75814 1.76309 1.78402 1.79343 1.79514 1.83231 1.84060 1.85795 1.99430 2.01050 2.03942 2.06168 2.07833 2.09561 2.14592 2.18821 2.20425 2.23320 2.24465 2.27525 2.29292 2.30541 2.32699 2.34220 2.36144 2.37497 2.39776 2.40695 2.44080 2.45181 2.46364 2.57050 2.59653 2.64566 2.65800 2.67581 2.69227 2.70216 2.72196 2.74443 2.74921 2.75855 2.78536 2.79215 2.79832 2.81952 2.83165 2.89902 3.07691 3.07876 3.09519 3.09596 3.10058 3.11623 3.13125 3.13339 3.13514 3.14061 3.14287 3.14609 3.15868 3.16673 3.17023 3.18886 3.20487 3.23190 3.25424 3.31180 3.31501 3.32335 3.33507 3.35271 3.35878 3.37976 3.40358 3.56386 3.68004 3.70254 3.71384 3.72292 3.72883 3.75053 3.77293 3.78532 3.80573 3.81428 3.82678 3.83649 3.84907 3.86228 3.89524 3.90032 3.91217 3.91555 3.92569 3.92777 3.93930 3.94240 3.95220 3.95747 3.97733 4.00278 4.10036 4.21885 4.23309 4.38590 4.64557 4.65873 5.00902 5.01537 5.02542 5.04293 5.04627 5.07152 5.08487 5.09397 5.21890 5.33183 5.36442 5.37742 5.40356 5.42822 5.44067 5.45716 5.48588 5.50387 5.62973 5.64408 5.67893 5.68282 5.68987 5.71722 5.72436 5.74783 5.76708 6.32713 6.35713 6.38020 6.43091 6.44523 6.47233 6.50943 6.60286 6.65146 14.57976 49.88262 49.88650 49.90627 49.91271 49.93016 49.94481 49.94958 49.95772 49.99416 66.83828 66.85881 66.87241 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 B F F F O 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 1.082383 -0.443034 -0.480405 -0.466618 -0.932107 0.338256 0.314267 0.406620 0.407392 -0.694883 0.385586 -0.692037 0.378961 0.306945 0.306422 -0.860681 0.421954 -0.667649 0.320411 -0.778110 0.372161 -0.773784 0.367717 0.407536 -0.633528 0.330030 0.299444 -0.759406 0.322150 0.414007 -1.00000 -1.8531 -1.9026 -1.7923 3.2041 -116.0872 -110.1148 -107.8599 -7.7901 3.4320 0.4154 -4.7332 1.2391 3.4941 -7.7901 3.4320 0.4154 -22.7869 -27.9055 -12.5087 10.7014 -74.4962 -43.5555 -32.8371 -17.6076 -5.6061 20.1352 -2895.5404 -1441.3664 -963.0955 -62.8885 63.3088 -89.8441 9.3431 49.7025 -21.5768 -662.1148 -603.9921 -410.3287 72.0568 -19.7916 22.3419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5934593 RMSD=3.151e-09 Dipole=0.3085691,-1.2157872,0.1253082 Quadrupole=4.220602,-4.4560527,0.2354507,-2.0942547,-2.5631915,-4.5079477 PG=C01 [X(B1F3H17O9)] 0 -0.4348207528 -1.5501068281 0.0134882998 0 0.2822363665 -2.6844784767 0.4363924019 0 -0.7412657939 -1.7163293445 -1.3954018594 0 -1.6944451653 -1.5115951248 0.6935212159 0 0.3461000048 -0.3710667739 0.2472010963 0 -0.1345434287 0.4342510626 -0.0064187984 0 2.0425098007 -3.2337218853 -2.2633543182 0 -0.581662029 1.8521262107 -1.5050388071 0 2.2905232327 -0.8520067182 -2.1644353442 0 -2.5332308188 1.1976809627 1.1792674813 0 -1.9442601228 1.6208000814 0.5176601712 0 1.7773689585 2.8120399347 0.4579927888 0 1.6622875547 2.2082222923 1.2276387366 0 -2.3497596644 0.2496963662 1.0774093473 0 2.3673878335 2.3336914852 -0.1386751976 0 -0.7416618739 2.2879762784 -0.6417379619 0 0.1427370241 2.5508347431 -0.3056074161 0 1.6286398895 -2.527226772 -2.775083869 0 0.7720823624 -2.3810597556 -2.3397975714 0 2.3351949574 0.027295393 -1.7404527597 0 1.7669426342 -0.0862529878 -0.9522603118 0 1.2739786155 0.9879951814 2.495160635 0 0.9726223456 0.3482144827 1.8191518063 0 0.4418088002 1.3138613293 2.9010235734 0 -0.1757630872 0.7353710845 -2.918128094 0 0.763753998 0.6197581523 -2.6701318435 0 -0.5870673104 -0.0681749289 -2.5633570655 0 -1.1757078133 1.9113638996 3.4718159922 0 -1.496881719 1.3709112356 4.2038758786 0 -1.7176857808 1.6421757253 2.6934227746 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF14 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1067.4200546264 30 30 30 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) -0.0343642128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407060 0.000000 1.451382 2.310917 0.000000 1.431985 2.312799 2.305226 0.000000 1.433386 2.322013 2.385422 2.379880 0.000000 2.007047 3.177461 2.631042 2.590275 0.971534 0.000000 3.762411 3.269383 3.287131 5.066919 4.168392 4.825696 0.000000 3.728629 5.009617 3.573705 4.169721 2.978871 2.110959 5.772969 0.000000 3.557836 3.762376 3.245029 4.948024 3.134976 3.491768 2.396636 3.999573 0.000000 3.648658 4.852822 4.281532 2.877445 3.408851 2.782513 7.240606 3.382665 6.216926 0.000000 3.547851 4.847609 4.030314 3.147258 3.047365 2.226574 6.869844 2.449795 5.589436 0.981652 0.000000 4.911180 5.696280 5.503156 5.550026 3.496446 3.086255 6.635304 3.215580 4.534942 4.659148 3.908086 0.000000 4.471807 5.144816 5.297123 5.038847 3.057178 2.810422 6.476601 3.553821 4.611491 4.315774 3.722408 0.984984 0.000000 2.835174 3.993456 3.545039 1.918060 2.888296 2.473040 6.525867 3.516104 5.766761 0.970933 1.535472 4.897190 4.467093 0.000000 4.791598 5.464484 5.257923 5.654845 3.398562 3.144046 5.967906 3.285689 3.776014 5.200342 4.419197 0.965895 1.542635 5.298432 0.000000 3.905682 5.189994 4.074613 4.138533 3.007316 2.051468 6.392996 0.980231 4.623013 2.777503 1.798769 2.798136 3.046293 3.113845 3.149818 0.000000 4.153687 5.289473 4.491971 4.569117 2.980682 2.155534 6.395546 1.565753 4.432556 3.346144 2.428640 1.823002 2.185695 3.663402 2.241448 0.981957 0.000000 3.603993 3.485844 2.859638 4.909748 3.927867 4.420936 0.965552 5.067266 1.901931 6.843464 6.388576 6.243611 6.200597 6.195213 5.578972 5.775437 5.838915 0.000000 2.772193 2.835356 1.903673 4.005090 3.303649 3.767307 1.531947 4.522091 2.162040 6.009684 5.617692 5.983855 5.880525 5.323916 5.442317 5.193720 5.371926 0.971869 0.000000 3.638337 4.038194 3.553013 4.952819 2.840063 3.045011 3.315618 3.448693 0.977205 5.796218 5.094317 3.591537 3.744171 5.471618 2.808236 3.973022 3.637843 2.845218 2.933038 0.000000 2.814836 3.299013 3.024009 4.089181 1.881122 2.186593 3.420740 3.094967 1.526396 4.968238 4.341396 3.223201 3.166627 4.602136 2.622706 3.467922 3.163927 3.049617 2.860270 0.978290 0.000000 3.939626 4.325407 5.148889 4.278481 2.785916 2.923776 6.407574 4.493520 5.111830 4.033657 3.829884 2.780395 1.801763 3.960629 3.153337 3.948783 3.400952 6.344923 5.914326 4.470967 3.644411 0.000000 2.974044 3.403804 4.187256 3.440812 1.838729 2.136803 5.535502 3.965828 4.364214 3.663612 3.438249 2.927594 2.070062 3.405600 3.117784 3.571754 3.170938 5.459443 4.978555 3.824968 2.915550 0.978327 0.000000 4.160367 4.699637 5.388970 4.173710 3.144983 3.091782 7.064953 4.555283 5.810990 3.439303 3.386437 3.161749 2.256029 3.500124 3.740010 3.860138 3.449932 6.955625 6.420882 5.175274 4.308607 0.981540 1.544242 0.000000 3.726244 4.812270 2.940973 4.516554 3.393502 2.927529 4.593818 1.846271 3.028265 4.749741 3.964367 4.418763 4.768134 4.574545 4.092384 2.812966 3.197282 3.731069 3.308326 2.862377 2.883367 5.609747 4.889836 5.880355 0.000000 3.653315 4.560738 3.057340 4.679698 3.109180 2.817218 4.080440 2.164790 2.180102 5.101174 4.300865 3.952047 4.303858 4.886203 3.452171 3.027146 3.115396 3.265357 3.018956 1.919568 2.110905 5.203477 4.502336 5.623451 0.978550 0.000000 2.976480 4.074215 2.025910 3.730550 2.976875 2.644833 4.126180 2.192629 3.008996 4.404223 3.766600 4.797369 4.961172 4.057500 4.514072 3.044334 3.534015 3.316794 2.691970 3.037417 2.852599 5.492503 4.670374 5.729578 0.969907 1.519661 0.000000 4.948810 5.697470 6.085943 4.438993 4.233619 3.919694 8.349911 5.012533 7.170656 2.758259 3.066290 4.314512 3.630244 3.142088 5.076173 4.153500 4.051685 8.160221 7.482890 6.560785 5.676453 2.794178 3.128907 1.816363 6.573753 6.569116 6.378745 0.000000 5.217247 5.814239 6.438472 4.546478 4.699611 4.523260 8.692238 5.801802 7.735709 3.201919 3.721663 5.179692 4.420343 3.429186 5.892137 4.989122 4.941256 8.583137 7.876874 7.198969 6.273884 3.277804 3.582076 2.336493 7.271328 7.275073 6.978121 0.964963 0.000000 4.361016 5.273880 5.380654 3.734490 3.781052 3.354783 7.904624 4.354504 6.773882 1.776332 2.187632 4.310584 3.727352 2.224863 5.018645 3.534541 3.644313 7.647639 6.907871 6.220364 5.331145 3.068765 3.110698 2.194153 5.889764 5.997549 5.642458 0.985951 1.550422 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7992,-1.4483,-.1884;-1.3692,-2.0132,-1.3441;-1.8665,-1.2172,.7676;.0779,-2.4049,.417;-.1243,-.2306,-.5292;.3074,.1694,.2438;-4.2001,-.3784,-1.3901;.1729,1.4996,1.8775;-2.7496,1.4521,-.8526;2.3146,-1.1115,1.6834;1.9159,-.216,1.7344;1.5705,2.823,-.6985;1.8098,2.0304,-1.232;1.613,-1.6533,1.2873;.673,3.0422,-.9801;1.1252,1.3984,1.6683;1.2921,1.9744,.8908;-4.0393,.0856,-.5587;-3.3904,-.4678,-.0927;-1.9121,1.9553,-.8315;-1.2369,1.2483,-.8663;2.1216,.4464,-2.0322;1.3121,.0626,-1.639;2.8509,.0483,-1.5097;-1.6702,1.4566,1.9767;-1.8138,1.8236,1.0811;-1.78,.5036,1.8333;4.084,-.6698,-.3859;4.3905,-1.5217,-.7197;3.4893,-.8861,.3701; 0.5753599 0.3662800 0.3137127 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59345931079 -1012.59345931 1 1.009300653258e+03 -4.550898295523e+03 1.461608098789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4292.400S Tue Aug 1 01:22:17 2023 -24.64322 -24.63986 -24.63671 -19.12837 -19.12111 -19.12103 -19.12022 -19.11707 -19.11564 -19.11278 -19.11200 -19.11039 -6.84967 -1.19277 -1.14955 -1.14922 -1.02178 -1.01788 -1.01327 -1.01068 -1.00566 -1.00307 -0.99636 -0.99273 -0.98743 -0.57074 -0.54000 -0.53273 -0.52890 -0.52761 -0.52575 -0.52345 -0.52133 -0.51733 -0.51342 -0.49566 -0.48849 -0.43673 -0.42731 -0.42301 -0.41298 -0.41042 -0.40633 -0.40463 -0.39896 -0.39514 -0.39167 -0.38043 -0.37930 -0.37528 -0.36743 -0.35411 -0.32411 -0.32381 -0.32178 -0.31989 -0.31822 -0.31564 -0.31483 -0.31169 -0.31019 -0.00323 0.01980 0.02841 0.03298 0.05971 0.07124 0.08217 0.08546 0.08751 0.10905 0.11717 0.12470 0.12727 0.13785 0.13905 0.14314 0.14617 0.15750 0.16115 0.16633 0.16873 0.17547 0.17963 0.18276 0.18732 0.19164 0.20145 0.20787 0.21397 0.21976 0.22055 0.22613 0.22719 0.23389 0.23910 0.24562 0.24934 0.25236 0.25877 0.26037 0.26179 0.27278 0.27782 0.28116 0.28466 0.28698 0.28856 0.29369 0.30075 0.30238 0.30660 0.31165 0.31992 0.32674 0.33549 0.34873 0.36104 0.36398 0.37619 0.39031 0.40497 0.41614 0.42420 0.43147 0.45735 0.46786 0.48609 0.49856 0.50948 0.51416 0.52468 0.53055 0.53324 0.54696 0.55439 0.55672 0.56040 0.56426 0.57737 0.59295 0.60031 0.60358 0.60838 0.61614 0.63238 0.63809 0.64926 0.66434 0.67291 0.68275 0.70589 0.72672 0.74945 0.80588 0.94236 0.94871 0.95004 0.96019 0.97856 0.98562 0.99226 0.99680 1.00253 1.02455 1.03253 1.03560 1.04843 1.06076 1.06478 1.06957 1.07326 1.08424 1.09317 1.09501 1.09957 1.10653 1.11185 1.12283 1.13245 1.14796 1.17142 1.19662 1.22057 1.23938 1.24945 1.26556 1.27789 1.28755 1.29391 1.29953 1.31392 1.32473 1.32963 1.33924 1.35335 1.35992 1.36308 1.37550 1.38380 1.39231 1.39485 1.39910 1.40693 1.41783 1.42309 1.43415 1.43700 1.44120 1.45472 1.45861 1.47088 1.47875 1.50007 1.51464 1.51711 1.52586 1.53994 1.55393 1.57570 1.59734 1.61019 1.62017 1.62956 1.64243 1.65375 1.67954 1.68229 1.69457 1.71003 1.73238 1.75814 1.76309 1.78402 1.79343 1.79514 1.83231 1.84060 1.85795 1.99430 2.01050 2.03942 2.06168 2.07833 2.09561 2.14592 2.18821 2.20425 2.23320 2.24465 2.27525 2.29292 2.30541 2.32699 2.34220 2.36144 2.37497 2.39776 2.40695 2.44080 2.45181 2.46364 2.57050 2.59653 2.64566 2.65800 2.67581 2.69227 2.70216 2.72196 2.74443 2.74921 2.75855 2.78536 2.79215 2.79832 2.81952 2.83165 2.89902 3.07691 3.07876 3.09519 3.09596 3.10058 3.11623 3.13125 3.13339 3.13514 3.14061 3.14287 3.14609 3.15868 3.16673 3.17023 3.18886 3.20487 3.23190 3.25424 3.31180 3.31501 3.32335 3.33507 3.35271 3.35878 3.37976 3.40358 3.56386 3.68004 3.70254 3.71384 3.72292 3.72883 3.75053 3.77293 3.78532 3.80573 3.81428 3.82678 3.83649 3.84907 3.86228 3.89524 3.90032 3.91217 3.91555 3.92569 3.92777 3.93930 3.94240 3.95220 3.95747 3.97733 4.00278 4.10036 4.21885 4.23309 4.38590 4.64557 4.65873 5.00902 5.01537 5.02542 5.04293 5.04627 5.07152 5.08487 5.09397 5.21890 5.33183 5.36442 5.37742 5.40356 5.42822 5.44067 5.45716 5.48588 5.50387 5.62973 5.64408 5.67893 5.68282 5.68987 5.71722 5.72436 5.74783 5.76708 6.32713 6.35713 6.38020 6.43091 6.44523 6.47233 6.50943 6.60286 6.65146 14.57976 49.88262 49.88650 49.90627 49.91271 49.93016 49.94481 49.94958 49.95772 49.99416 66.83828 66.85881 66.87241 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 B F F F O 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 1.082383 -0.443034 -0.480405 -0.466618 -0.932107 0.338256 0.314267 0.406620 0.407392 -0.694883 0.385586 -0.692037 0.378961 0.306945 0.306422 -0.860681 0.421954 -0.667649 0.320411 -0.778110 0.372161 -0.773784 0.367717 0.407536 -0.633528 0.330030 0.299444 -0.759406 0.322150 0.414007 -1.00000 -1.8531 -1.9026 -1.7923 3.2041 -116.0872 -110.1148 -107.8599 -7.7901 3.4320 0.4154 -4.7332 1.2391 3.4941 -7.7901 3.4320 0.4154 -22.7869 -27.9055 -12.5087 10.7014 -74.4962 -43.5555 -32.8371 -17.6076 -5.6061 20.1352 -2895.5404 -1441.3664 -963.0955 -62.8885 63.3088 -89.8441 9.3431 49.7025 -21.5768 -662.1148 -603.9921 -410.3287 72.0568 -19.7916 22.3419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5934593 RMSD=3.151e-09 Dipole=0.3085691,-1.2157872,0.1253082 Quadrupole=4.220602,-4.4560527,0.2354507,-2.0942547,-2.5631915,-4.5079477 PG=C01 [X(B1F3H17O9)] 0 -0.4348207528 -1.5501068281 0.0134882998 0 0.2822363665 -2.6844784767 0.4363924019 0 -0.7412657939 -1.7163293445 -1.3954018594 0 -1.6944451653 -1.5115951248 0.6935212159 0 0.3461000048 -0.3710667739 0.2472010963 0 -0.1345434287 0.4342510626 -0.0064187984 0 2.0425098007 -3.2337218853 -2.2633543182 0 -0.581662029 1.8521262107 -1.5050388071 0 2.2905232327 -0.8520067182 -2.1644353442 0 -2.5332308188 1.1976809627 1.1792674813 0 -1.9442601228 1.6208000814 0.5176601712 0 1.7773689585 2.8120399347 0.4579927888 0 1.6622875547 2.2082222923 1.2276387366 0 -2.3497596644 0.2496963662 1.0774093473 0 2.3673878335 2.3336914852 -0.1386751976 0 -0.7416618739 2.2879762784 -0.6417379619 0 0.1427370241 2.5508347431 -0.3056074161 0 1.6286398895 -2.527226772 -2.775083869 0 0.7720823624 -2.3810597556 -2.3397975714 0 2.3351949574 0.027295393 -1.7404527597 0 1.7669426342 -0.0862529878 -0.9522603118 0 1.2739786155 0.9879951814 2.495160635 0 0.9726223456 0.3482144827 1.8191518063 0 0.4418088002 1.3138613293 2.9010235734 0 -0.1757630872 0.7353710845 -2.918128094 0 0.763753998 0.6197581523 -2.6701318435 0 -0.5870673104 -0.0681749289 -2.5633570655 0 -1.1757078133 1.9113638996 3.4718159922 0 -1.496881719 1.3709112356 4.2038758786 0 -1.7176857808 1.6421757253 2.6934227746 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4348,-1.5501,.0135;.2822,-2.6845,.4364;-.7413,-1.7163,-1.3954;-1.6944,-1.5116,.6935;.3461,-.3711,.2472;-.1345,.4343,-.0064;2.0425,-3.2337,-2.2634;-.5817,1.8521,-1.505;2.2905,-.852,-2.1644;-2.5332,1.1977,1.1793;-1.9443,1.6208,.5177;1.7774,2.812,.458;1.6623,2.2082,1.2276;-2.3498,.2497,1.0774;2.3674,2.3337,-.1387;-.7417,2.288,-.6417;.1427,2.5508,-.3056;1.6286,-2.5272,-2.7751;.7721,-2.3811,-2.3398;2.3352,.0273,-1.7405;1.7669,-.0863,-.9523;1.274,.988,2.4952;.9726,.3482,1.8192;.4418,1.3139,2.901;-.1758,.7354,-2.9181;.7638,.6198,-2.6701;-.5871,-.0682,-2.5634;-1.1757,1.9114,3.4718;-1.4969,1.3709,4.2039;-1.7177,1.6422,2.6934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1067.4200546264 30 30 30 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) -0.0343642128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407060 0.000000 1.451382 2.310917 0.000000 1.431985 2.312799 2.305226 0.000000 1.433386 2.322013 2.385422 2.379880 0.000000 2.007047 3.177461 2.631042 2.590275 0.971534 0.000000 3.762411 3.269383 3.287131 5.066919 4.168392 4.825696 0.000000 3.728629 5.009617 3.573705 4.169721 2.978871 2.110959 5.772969 0.000000 3.557836 3.762376 3.245029 4.948024 3.134976 3.491768 2.396636 3.999573 0.000000 3.648658 4.852822 4.281532 2.877445 3.408851 2.782513 7.240606 3.382665 6.216926 0.000000 3.547851 4.847609 4.030314 3.147258 3.047365 2.226574 6.869844 2.449795 5.589436 0.981652 0.000000 4.911180 5.696280 5.503156 5.550026 3.496446 3.086255 6.635304 3.215580 4.534942 4.659148 3.908086 0.000000 4.471807 5.144816 5.297123 5.038847 3.057178 2.810422 6.476601 3.553821 4.611491 4.315774 3.722408 0.984984 0.000000 2.835174 3.993456 3.545039 1.918060 2.888296 2.473040 6.525867 3.516104 5.766761 0.970933 1.535472 4.897190 4.467093 0.000000 4.791598 5.464484 5.257923 5.654845 3.398562 3.144046 5.967906 3.285689 3.776014 5.200342 4.419197 0.965895 1.542635 5.298432 0.000000 3.905682 5.189994 4.074613 4.138533 3.007316 2.051468 6.392996 0.980231 4.623013 2.777503 1.798769 2.798136 3.046293 3.113845 3.149818 0.000000 4.153687 5.289473 4.491971 4.569117 2.980682 2.155534 6.395546 1.565753 4.432556 3.346144 2.428640 1.823002 2.185695 3.663402 2.241448 0.981957 0.000000 3.603993 3.485844 2.859638 4.909748 3.927867 4.420936 0.965552 5.067266 1.901931 6.843464 6.388576 6.243611 6.200597 6.195213 5.578972 5.775437 5.838915 0.000000 2.772193 2.835356 1.903673 4.005090 3.303649 3.767307 1.531947 4.522091 2.162040 6.009684 5.617692 5.983855 5.880525 5.323916 5.442317 5.193720 5.371926 0.971869 0.000000 3.638337 4.038194 3.553013 4.952819 2.840063 3.045011 3.315618 3.448693 0.977205 5.796218 5.094317 3.591537 3.744171 5.471618 2.808236 3.973022 3.637843 2.845218 2.933038 0.000000 2.814836 3.299013 3.024009 4.089181 1.881122 2.186593 3.420740 3.094967 1.526396 4.968238 4.341396 3.223201 3.166627 4.602136 2.622706 3.467922 3.163927 3.049617 2.860270 0.978290 0.000000 3.939626 4.325407 5.148889 4.278481 2.785916 2.923776 6.407574 4.493520 5.111830 4.033657 3.829884 2.780395 1.801763 3.960629 3.153337 3.948783 3.400952 6.344923 5.914326 4.470967 3.644411 0.000000 2.974044 3.403804 4.187256 3.440812 1.838729 2.136803 5.535502 3.965828 4.364214 3.663612 3.438249 2.927594 2.070062 3.405600 3.117784 3.571754 3.170938 5.459443 4.978555 3.824968 2.915550 0.978327 0.000000 4.160367 4.699637 5.388970 4.173710 3.144983 3.091782 7.064953 4.555283 5.810990 3.439303 3.386437 3.161749 2.256029 3.500124 3.740010 3.860138 3.449932 6.955625 6.420882 5.175274 4.308607 0.981540 1.544242 0.000000 3.726244 4.812270 2.940973 4.516554 3.393502 2.927529 4.593818 1.846271 3.028265 4.749741 3.964367 4.418763 4.768134 4.574545 4.092384 2.812966 3.197282 3.731069 3.308326 2.862377 2.883367 5.609747 4.889836 5.880355 0.000000 3.653315 4.560738 3.057340 4.679698 3.109180 2.817218 4.080440 2.164790 2.180102 5.101174 4.300865 3.952047 4.303858 4.886203 3.452171 3.027146 3.115396 3.265357 3.018956 1.919568 2.110905 5.203477 4.502336 5.623451 0.978550 0.000000 2.976480 4.074215 2.025910 3.730550 2.976875 2.644833 4.126180 2.192629 3.008996 4.404223 3.766600 4.797369 4.961172 4.057500 4.514072 3.044334 3.534015 3.316794 2.691970 3.037417 2.852599 5.492503 4.670374 5.729578 0.969907 1.519661 0.000000 4.948810 5.697470 6.085943 4.438993 4.233619 3.919694 8.349911 5.012533 7.170656 2.758259 3.066290 4.314512 3.630244 3.142088 5.076173 4.153500 4.051685 8.160221 7.482890 6.560785 5.676453 2.794178 3.128907 1.816363 6.573753 6.569116 6.378745 0.000000 5.217247 5.814239 6.438472 4.546478 4.699611 4.523260 8.692238 5.801802 7.735709 3.201919 3.721663 5.179692 4.420343 3.429186 5.892137 4.989122 4.941256 8.583137 7.876874 7.198969 6.273884 3.277804 3.582076 2.336493 7.271328 7.275073 6.978121 0.964963 0.000000 4.361016 5.273880 5.380654 3.734490 3.781052 3.354783 7.904624 4.354504 6.773882 1.776332 2.187632 4.310584 3.727352 2.224863 5.018645 3.534541 3.644313 7.647639 6.907871 6.220364 5.331145 3.068765 3.110698 2.194153 5.889764 5.997549 5.642458 0.985951 1.550422 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7992,-1.4483,-.1884;-1.3692,-2.0132,-1.3441;-1.8665,-1.2172,.7676;.0779,-2.4049,.417;-.1243,-.2306,-.5292;.3074,.1694,.2438;-4.2001,-.3784,-1.3901;.1729,1.4996,1.8775;-2.7496,1.4521,-.8526;2.3146,-1.1115,1.6834;1.9159,-.216,1.7344;1.5705,2.823,-.6985;1.8098,2.0304,-1.232;1.613,-1.6533,1.2873;.673,3.0422,-.9801;1.1252,1.3984,1.6683;1.2921,1.9744,.8908;-4.0393,.0856,-.5587;-3.3904,-.4678,-.0927;-1.9121,1.9553,-.8315;-1.2369,1.2483,-.8663;2.1216,.4464,-2.0322;1.3121,.0626,-1.639;2.8509,.0483,-1.5097;-1.6702,1.4566,1.9767;-1.8138,1.8236,1.0811;-1.78,.5036,1.8333;4.084,-.6698,-.3859;4.3905,-1.5217,-.7197;3.4893,-.8861,.3701; 0.5753599 0.3662800 0.3137127 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= 660 RedAO= T EigKep= 3.13D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60006646510 -1012.63927497867 -0.039208513576 -1012.63946566249 -0.000190683818 -1012.63962315755 -0.000157495055 -1012.63963438157 -0.000011224020 -1012.63963537096 -0.000000989399 -1012.63963539821 -0.000000027245 -1012.63963541060 -0.000000012395 -1012.63963541067 -0.000000000070 -1012.63963541 9 1.009167117621e+03 -4.551381782476e+03 1.462178945278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.29992 5.30989 5.31920 5.33178 5.33689 5.33978 5.34097 5.35731 5.36490 5.37646 5.39532 5.40603 5.41290 5.42151 5.44121 5.44229 5.44802 5.45176 5.45748 5.46348 5.47642 5.48839 5.50290 5.58172 5.58507 5.58933 5.59603 5.60191 5.60919 5.61035 5.61564 5.62361 5.62807 5.64260 5.65512 5.66521 5.68072 5.69593 5.71010 5.72100 5.74943 5.76297 5.76573 5.79748 5.80933 5.83901 5.84709 5.87753 5.88546 5.90930 5.94063 5.94946 6.01380 6.10877 6.42516 6.46794 6.48407 6.57185 6.58961 6.61481 6.65476 6.65705 6.67244 6.68820 6.71508 6.72944 6.73307 6.77741 6.79012 6.86705 6.87359 6.91867 6.94266 6.95588 6.96705 6.97045 6.98444 7.00368 7.01014 7.02383 7.02780 7.04566 7.04957 7.06661 7.07695 7.09357 7.09881 7.11233 7.11365 7.14223 7.15134 7.16605 7.25749 7.31735 7.38255 7.39218 7.43893 7.44865 7.66385 8.04769 8.07470 14.35515 14.37115 14.37351 14.37593 14.37952 14.38187 14.38737 14.38888 14.39145 14.39392 14.39764 14.40766 14.41138 14.41400 14.41599 14.43093 14.43645 14.44920 14.45577 14.46175 14.47050 14.47088 14.48780 14.50631 14.52457 14.54362 14.66788 14.67772 14.68002 14.69028 14.69441 14.70381 14.70623 14.72161 14.73839 14.77969 15.01276 15.06741 15.07790 15.08020 15.08758 15.09050 15.09286 15.10173 15.10534 16.04582 19.34678 19.36473 19.37801 19.37927 19.39687 19.40445 19.41957 19.44284 19.46404 19.49207 19.52061 19.54941 19.58839 19.62555 19.63203 50.01327 50.01636 50.03593 50.04839 50.06250 50.07225 50.08024 50.10521 50.20927 67.01399 67.06976 67.08095 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 B F F F O 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 1.241788 -0.517562 -0.490071 -0.465813 -0.980977 0.383055 0.289940 0.441277 0.408468 -0.762910 0.426445 -0.755941 0.452498 0.309368 0.299524 -0.921256 0.457921 -0.682348 0.360478 -0.832578 0.391492 -0.905591 0.469685 0.438436 -0.703606 0.365854 0.300164 -0.811085 0.297263 0.496083 -1.00000 -1.6583 -1.5670 -1.6327 2.8056 -114.1667 -108.7613 -106.5175 -7.6015 3.2537 0.3446 -4.3515 1.0539 3.2977 -7.6015 3.2537 0.3446 -20.9465 -25.2731 -11.4548 10.5678 -69.9833 -42.2978 -31.2159 -16.7211 -5.0829 19.4897 -2851.3147 -1424.9733 -950.7925 -62.5277 60.2222 -87.5243 8.4786 47.3336 -20.1283 -655.7174 -596.4702 -406.8460 69.3711 -19.2115 21.2632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF14water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6396354 RMSD=6.498e-09 Dipole=0.3156901,-1.0531045,0.0983323 Quadrupole=4.0560588,-4.3942802,0.3382213,-2.0482526,-2.5207392,-4.2327381 PG=C01 [X(B1F3H17O9)] 0 -0.4348207528 -1.5501068281 0.0134882998 0 0.2822363665 -2.6844784767 0.4363924019 0 -0.7412657939 -1.7163293445 -1.3954018594 0 -1.6944451653 -1.5115951248 0.6935212159 0 0.3461000048 -0.3710667739 0.2472010963 0 -0.1345434287 0.4342510626 -0.0064187984 0 2.0425098007 -3.2337218853 -2.2633543182 0 -0.581662029 1.8521262107 -1.5050388071 0 2.2905232327 -0.8520067182 -2.1644353442 0 -2.5332308188 1.1976809627 1.1792674813 0 -1.9442601228 1.6208000814 0.5176601712 0 1.7773689585 2.8120399347 0.4579927888 0 1.6622875547 2.2082222923 1.2276387366 0 -2.3497596644 0.2496963662 1.0774093473 0 2.3673878335 2.3336914852 -0.1386751976 0 -0.7416618739 2.2879762784 -0.6417379619 0 0.1427370241 2.5508347431 -0.3056074161 0 1.6286398895 -2.527226772 -2.775083869 0 0.7720823624 -2.3810597556 -2.3397975714 0 2.3351949574 0.027295393 -1.7404527597 0 1.7669426342 -0.0862529878 -0.9522603118 0 1.2739786155 0.9879951814 2.495160635 0 0.9726223456 0.3482144827 1.8191518063 0 0.4418088002 1.3138613293 2.9010235734 0 -0.1757630872 0.7353710845 -2.918128094 0 0.763753998 0.6197581523 -2.6701318435 0 -0.5870673104 -0.0681749289 -2.5633570655 0 -1.1757078133 1.9113638996 3.4718159922 0 -1.496881719 1.3709112356 4.2038758786 0 -1.7176857808 1.6421757253 2.6934227746