Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF49 water EM64L-G16RevC.01 1-Aug-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:-1.0904,-1.9231,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3307,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8233,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7207;-.9487,-.0713,-2.3782;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229278/Gau-31569.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229278/" 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/ CONF49 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 9 9 10 10 10 11 12 12 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 7 14 18 16 12 20 11 14 23 25 13 15 22 17 26 18 19 28 21 29 23 24 26 27 29 30 1.4096 1.403 1.4107 1.4529 0.9637 1.8049 1.8641 0.9771 0.9626 1.7534 0.9845 0.9822 0.9734 1.7282 1.7524 0.9719 0.9818 1.777 0.9793 1.7446 1.7574 0.9811 1.7872 0.9628 1.7746 0.9868 0.9629 0.9835 0.9621 0.9826 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 11 11 14 9 9 13 8 8 17 7 7 17 9 9 21 15 15 23 11 11 26 19 19 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 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 14 23 23 13 15 15 17 26 26 17 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.867 107.9801 108.3073 108.4833 111.3244 111.7852 111.6721 121.3487 120.0294 100.643 106.1227 94.032 105.337 102.3623 95.7478 94.8702 102.0617 104.5318 103.7674 100.6637 101.5675 118.7113 104.1915 135.3231 103.7167 97.4833 99.2493 101.3647 95.1306 103.007 109.5622 101.4837 104.4974 96.647 96.4231 103.519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 5 12 16 18 10 16 20 5 12 10 5 12 16 18 10 16 20 7 9 11 14 15 17 19 23 26 29 7 9 11 14 15 17 19 23 26 29 18 20 25 10 22 18 28 22 25 28 18 20 25 10 22 18 28 22 25 28 9 1 7 8 1 10 1 1 1 1 9 1 7 8 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0582 183.3502 177.3099 175.681 173.7148 167.0302 172.9583 180.3213 173.717 184.77 183.7568 176.0622 171.7551 182.8569 176.1467 177.3989 181.8207 181.4606 184.1344 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 6 6 14 14 11 11 14 14 14 14 23 23 13 13 15 15 9 9 13 13 8 8 26 26 8 8 17 17 7 7 17 17 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 16 16 16 16 18 18 18 18 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 18 18 18 18 18 18 22 22 22 22 25 25 25 25 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 28 6 7 14 6 7 14 6 7 14 11 23 11 23 11 23 17 19 17 19 17 19 15 24 15 24 26 27 26 27 21 29 21 29 23 24 23 24 7 19 7 19 11 27 11 27 29 30 29 30 19 30 19 30 174.0589 -67.5958 48.9697 54.402 172.7473 -70.6871 -67.0998 51.2456 167.8111 -153.613 -50.688 77.3834 -179.6916 -25.0885 77.8366 145.0199 -21.4936 -92.0521 101.4343 15.6463 -150.8672 44.9436 141.731 -61.6011 35.1863 31.9894 141.5151 -67.5878 41.9378 83.8284 -16.3522 -21.5157 -121.6964 122.1884 18.1749 24.8877 -79.1258 -105.4472 53.2308 -2.7606 155.9173 90.2917 -17.3883 -16.2178 -123.8978 79.6074 -24.2082 -77.7575 178.4269 14.4877 111.577 -90.2355 6.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1053.7150832322 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= 1.63D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00133 0.00262 0.00302 0.00350 0.00381 0.00425 0.00508 0.00613 0.00656 0.00898 0.00986 0.01185 0.01299 0.01348 0.01625 0.01684 0.01848 0.02490 0.02559 0.02868 0.03211 0.03411 0.03988 0.04185 0.04319 0.04645 0.05022 0.05276 0.05407 0.05893 0.05974 0.06145 0.06283 0.06530 0.06638 0.06827 0.06879 0.07089 0.07237 0.07365 0.07545 0.07904 0.07998 0.08295 0.08592 0.08624 0.08682 0.09212 0.09449 0.09650 0.10104 0.10546 0.11266 0.11488 0.12756 0.15097 0.16363 0.21618 0.22373 0.25303 0.27971 0.34404 0.40018 0.42525 0.43278 0.44471 0.48942 0.49337 0.49966 0.50486 0.50585 0.51040 0.51422 0.52297 0.52984 0.54583 0.54706 0.54813 0.54970 0.55050 0.55289 0.56921 0.69744 -4.18937766e-09 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 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.70743 2.67137 2.70465 2.72990 1.82413 3.40102 3.47575 1.85526 1.82428 3.47476 1.85617 1.85454 1.84820 3.38389 3.41436 1.85045 1.85338 3.48118 1.85524 3.36584 3.33061 1.85111 3.52903 1.83248 3.50044 1.86034 1.83243 1.86036 1.82393 1.85378 1.83444 1.89389 1.87905 1.88911 1.88108 1.96558 1.95253 1.94600 1.98879 2.19885 1.86021 1.87608 1.53668 1.84838 1.90503 1.62178 1.60807 1.65410 1.81198 1.82872 1.86545 1.76542 2.12449 1.81663 2.33422 1.79789 1.72574 1.60645 1.73633 1.64111 1.79337 1.89656 1.87498 1.83277 1.61688 1.61388 1.79609 3.07642 2.93758 3.21669 3.13716 2.96361 3.02430 2.85932 2.93195 3.08447 2.90960 3.23048 3.15602 3.11509 3.02713 3.19138 3.13991 3.05229 3.17493 3.09966 3.21016 3.09654 -1.08000 0.77084 1.00278 3.10942 -1.32292 -1.11918 0.98745 2.83830 -2.60925 -0.69439 1.30984 -3.05848 -0.55496 1.35990 2.76073 -0.48974 -1.38382 1.64890 0.50603 -2.74443 0.57960 2.23431 -1.27905 0.37567 0.65248 2.62545 -1.09210 0.88087 1.24961 -0.36817 -0.56198 -2.17976 2.26488 0.46696 0.65771 -1.14020 -2.18799 1.09087 -0.27244 3.00643 1.73077 -0.27745 -0.17618 -2.18441 1.55310 -0.24321 -1.62285 2.86402 0.35025 1.95924 -1.44482 0.16417 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00006 -0.00001 0.00011 0.00000 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 0.00004 -0.00001 -0.00009 0.00004 -0.00001 -0.00010 0.00000 -0.00005 -0.00011 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00010 -0.00006 0.00011 -0.00000 -0.00000 0.00017 0.00014 0.00000 -0.00014 0.00004 0.00000 -0.00001 -0.00008 -0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00003 0.00005 -0.00007 -0.00002 -0.00008 -0.00007 -0.00004 0.00007 -0.00007 -0.00004 -0.00008 -0.00008 -0.00000 -0.00006 -0.00006 0.00002 -0.00007 -0.00007 0.00001 0.00003 -0.00008 0.00006 -0.00005 0.00007 -0.00005 0.00051 0.00001 0.00053 0.00004 0.00044 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00046 -0.00031 -0.00039 -0.00025 -0.00014 -0.00008 -0.00013 -0.00007 0.00001 0.00001 0.00008 0.00008 -0.00072 -0.00010 -0.00070 -0.00008 0.00061 0.00036 0.00061 0.00036 -0.00001 -0.00002 -0.00067 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0.00004 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00008 -0.00006 -0.00007 -0.00005 0.00005 0.00006 -0.00003 -0.00001 0.00003 0.00005 0.00005 0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00024 0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00008 0.00007 0.00000 0.00001 -0.00014 0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00010 0.00006 -0.00002 -0.00013 0.00001 -0.00007 -0.00011 0.00000 -0.00000 0.00004 -0.00005 -0.00011 0.00002 0.00001 -0.00002 0.00006 -0.00001 0.00010 0.00001 -0.00001 0.00012 0.00015 -0.00000 -0.00018 0.00006 -0.00001 -0.00003 -0.00010 0.00002 -0.00005 -0.00001 0.00005 0.00005 0.00002 -0.00005 0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00007 -0.00014 -0.00003 0.00007 -0.00006 -0.00006 -0.00009 -0.00005 0.00004 -0.00008 -0.00003 0.00006 -0.00009 -0.00005 0.00004 0.00002 -0.00012 0.00008 -0.00007 0.00007 -0.00007 0.00053 -0.00000 0.00060 0.00007 0.00052 -0.00002 -0.00007 -0.00005 -0.00004 -0.00002 -0.00041 -0.00027 -0.00037 -0.00023 -0.00011 -0.00010 -0.00011 -0.00010 0.00001 0.00001 0.00010 0.00010 -0.00076 -0.00010 -0.00073 -0.00007 0.00053 0.00030 0.00054 0.00031 0.00004 0.00005 -0.00070 -0.00069 0.00015 0.00019 0.00017 0.00021 2.70745 2.67138 2.70464 2.72988 1.82413 3.40078 3.47581 1.85527 1.82428 3.47474 1.85617 1.85453 1.84820 3.38381 3.41442 1.85045 1.85339 3.48104 1.85524 3.36587 3.33057 1.85110 3.52908 1.83249 3.50030 1.86034 1.83243 1.86036 1.82393 1.85379 1.83443 1.89388 1.87905 1.88910 1.88108 1.96558 1.95255 1.94604 1.98881 2.19883 1.86020 1.87598 1.53674 1.84837 1.90490 1.62179 1.60799 1.65399 1.81198 1.82872 1.86549 1.76537 2.12439 1.81665 2.33424 1.79787 1.72580 1.60644 1.73643 1.64112 1.79336 1.89667 1.87513 1.83277 1.61671 1.61393 1.79608 3.07639 2.93748 3.21671 3.13711 2.96360 3.02435 2.85937 2.93197 3.08442 2.90965 3.23049 3.15600 3.11509 3.02711 3.19131 3.13977 3.05226 3.17500 3.09960 3.21009 3.09645 -1.08006 0.77088 1.00270 3.10938 -1.32286 -1.11928 0.98740 2.83835 -2.60923 -0.69451 1.30992 -3.05855 -0.55488 1.35983 2.76126 -0.48974 -1.38322 1.64896 0.50655 -2.74445 0.57953 2.23426 -1.27909 0.37565 0.65207 2.62518 -1.09247 0.88064 1.24950 -0.36827 -0.56209 -2.17986 2.26489 0.46698 0.65781 -1.14010 -2.18875 1.09077 -0.27317 3.00636 1.73131 -0.27715 -0.17565 -2.18411 1.55314 -0.24316 -1.62356 2.86333 0.35040 1.95943 -1.44465 0.16438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001701 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.246799e-09 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 9 9 10 10 10 11 12 12 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 7 14 18 16 12 20 11 14 23 25 13 15 22 17 26 18 19 28 21 29 23 24 26 27 29 30 1.4327 1.4136 1.4312 1.4446 0.9653 1.7997 1.8393 0.9818 0.9654 1.8388 0.9822 0.9814 0.978 1.7907 1.8068 0.9792 0.9808 1.8422 0.9817 1.7811 1.7625 0.9796 1.8675 0.9697 1.8524 0.9844 0.9697 0.9845 0.9652 0.981 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 7 11 11 14 9 9 13 8 8 17 7 7 17 9 9 21 15 15 23 11 11 26 19 19 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 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 14 23 23 13 15 15 17 26 26 17 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.5122 107.6617 108.2379 107.7779 112.6194 111.8716 111.4976 113.9494 125.9847 106.5821 107.4916 88.0454 105.9046 109.1501 92.9211 92.1355 94.7727 103.8187 104.7778 106.8825 101.1511 121.7246 104.0854 133.7412 103.0113 98.8778 92.0427 99.4845 94.0286 102.7527 108.6647 107.4286 105.0102 92.6406 92.4685 102.9085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 10 5 12 16 18 10 16 20 5 12 10 5 12 16 18 10 16 7 9 11 14 15 17 19 23 26 29 7 9 11 14 15 17 19 23 26 18 20 25 10 22 18 28 22 25 28 18 20 25 10 22 18 28 22 25 9 1 7 8 1 10 1 1 1 1 9 1 7 8 1 10 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.3108 184.3025 179.7462 169.8025 173.2798 163.8269 167.9884 176.7271 166.7077 185.0931 180.8267 178.4815 173.4418 182.8525 179.9035 174.8834 181.9101 177.5972 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 6 6 14 14 11 11 14 14 14 14 23 23 13 13 15 15 9 9 13 13 8 8 26 26 8 8 17 17 7 7 17 17 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 16 16 16 16 18 18 18 18 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 18 18 18 18 18 18 22 22 22 22 25 25 25 25 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 6 7 14 6 7 14 6 7 14 11 23 11 23 11 23 17 19 17 19 17 19 15 24 15 24 26 27 26 27 21 29 21 29 23 24 23 24 7 19 7 19 11 27 11 27 29 30 29 30 19 30 19 177.4187 -61.8797 44.1661 57.4549 178.1565 -75.7977 -64.1246 56.577 162.6228 -149.4992 -39.7857 75.0483 -175.2382 -31.7967 77.9167 158.178 -28.0598 -79.2873 94.4749 28.9934 -157.2444 33.2084 128.0168 -73.284 21.5243 37.3842 150.4274 -62.5728 50.4704 71.5972 -21.0945 -32.1993 -124.891 129.7681 26.7551 37.6842 -65.3288 -125.3627 62.5022 -15.6094 172.2556 99.1661 -15.8968 -10.0946 -125.1576 88.986 -13.935 -92.9826 164.0964 20.0681 112.256 -82.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0324392077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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:-1.0904,-1.9232,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3308,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8232,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7206;-.9487,-.0713,-2.3783;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; 0.000000 1.409649 0.000000 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3.471833 3.462059 0.981759 1.545043 3.419943 0.000000 5.971517 6.000002 7.095935 6.435783 4.779197 5.063302 3.290366 0.962645 4.873933 4.485977 3.705439 3.470491 2.860062 4.398586 3.855359 0.000000 5.150157 5.257016 6.328510 5.513341 4.001767 4.292252 2.385931 1.527888 4.246676 4.229441 3.602381 3.075478 2.273622 3.943573 3.507817 0.979312 0.000000 3.716317 3.988560 4.991849 3.837274 2.778962 3.111830 0.977059 3.072403 3.403881 4.134143 3.885302 2.934552 1.969197 3.496649 3.336775 2.731528 1.757357 0.000000 3.709989 3.941616 5.058328 3.498628 3.112408 3.475124 1.545104 3.714628 3.057044 4.873938 4.739738 3.093802 2.237299 4.169298 3.623244 3.508474 2.550117 0.981149 0.000000 4.093400 3.250565 5.336436 3.922698 4.495955 5.310738 3.941864 5.353990 0.984474 5.798402 6.008785 2.731890 2.935608 5.296705 3.084398 5.699120 4.991313 3.897651 3.348322 0.000000 3.387099 2.433647 4.528569 3.307230 4.023177 4.864185 3.868880 5.776017 1.531566 5.412076 5.770413 3.068926 3.223383 4.875074 3.139162 6.037609 5.293376 4.061352 3.590665 0.962804 0.000000 4.012840 3.034028 4.708456 5.105046 3.829496 4.715057 4.055432 4.749750 3.491137 2.710007 3.085852 2.756218 3.131466 2.928765 1.776984 5.038958 4.750772 4.501484 4.888286 4.160518 3.820284 0.000000 3.769490 3.107048 4.375008 4.984200 3.317791 4.107218 3.680862 4.561495 4.019192 1.728241 2.162975 3.109633 3.211666 2.066681 2.196032 4.681691 4.409061 4.230148 4.770215 4.701629 4.335951 0.986813 0.000000 3.329248 2.191276 4.002202 4.384361 3.464280 4.391485 3.932634 5.285272 3.207759 3.017338 3.574764 2.971674 3.274634 2.973886 2.095431 5.515210 5.070818 4.476344 4.715497 3.685284 3.164555 0.962881 1.525994 0.000000 5.797115 5.808819 6.505581 6.769882 4.534500 4.793730 4.005837 3.048181 5.878475 2.732112 1.752423 4.327015 3.950199 3.173518 4.043402 2.727861 3.080666 4.127481 5.075238 6.740625 6.734501 4.204080 3.482589 4.872439 0.000000 5.708802 5.731161 6.591113 6.516851 4.429132 4.705376 3.523169 2.142858 5.386196 3.210324 2.278675 3.829513 3.353576 3.416937 3.763735 1.744597 2.165145 3.440926 4.378071 6.253701 6.362237 4.337074 3.739707 4.948886 0.983479 0.000000 6.270660 6.076863 6.987037 7.291735 5.127545 5.509838 4.606701 3.135670 5.923399 3.044866 2.160530 4.271903 4.105698 3.653640 3.924207 3.097978 3.568898 4.685539 5.579730 6.838068 6.862868 4.006245 3.410910 4.806648 0.962075 1.538357 0.000000 3.953602 4.075180 5.267918 3.183818 3.994316 4.385322 3.015894 5.253698 3.012831 6.174181 6.230673 3.934231 3.386232 5.400443 4.493381 5.197624 4.276492 2.751542 1.787248 2.751684 3.036152 5.707896 5.807178 5.290272 6.767137 6.106311 7.203517 0.000000 3.849889 3.630262 5.190227 3.256601 4.046724 4.625360 3.185843 5.173260 2.138539 5.978836 6.090087 3.349789 3.013905 5.281820 3.886511 5.274168 4.408073 2.992102 2.136868 1.774572 2.150660 5.105240 5.350445 4.658845 6.702077 6.086467 7.022736 0.982555 0.000000 3.291025 3.637389 4.514161 2.327741 3.506612 3.816532 2.933347 5.776431 3.431359 5.975655 6.149869 4.372923 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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= 401 401 401 401 401 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= 1.80D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 1.26853049e+00 4.19255341e-01 -3.98915486e-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 0.000965262 0.008000508 0.002134194 0.003528493 0.002956663 -0.009753674 -0.009436385 -0.005709188 0.000791345 0.007501459 -0.005799739 0.005368020 -0.000091570 0.003989436 0.000230680 -0.000765604 -0.000970596 0.000799965 -0.003336321 -0.002559996 -0.000750437 0.001991443 0.001146513 -0.002620209 -0.000718717 0.001891144 -0.000396814 -0.002691501 0.001381999 -0.001484912 0.000225203 0.001178168 0.000829515 0.002495106 0.000996912 -0.001296859 -0.000052562 0.000538046 0.003751291 0.002293990 -0.004248986 0.002071745 -0.001526448 0.000366598 -0.000973891 -0.000513444 0.001557815 0.002275739 0.000312761 -0.002955537 0.000257510 0.001395380 0.003460064 -0.000299445 0.000707871 -0.000546294 0.000232077 0.003475836 -0.000726232 -0.000576145 -0.004266001 -0.002185304 -0.000015240 0.000749997 0.002699173 -0.002300645 -0.001242190 0.000539068 0.000729723 0.000209955 -0.005291712 0.000597275 -0.002746744 0.000008138 0.001812507 0.001943811 0.000130184 0.000755630 -0.000190853 0.002221769 -0.002778937 0.002949346 0.000742363 0.001372340 0.000362487 -0.000051213 -0.002024064 -0.003530063 -0.002759764 0.001261714 0.009753674 0.002835794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59528583505 -1012.59528626279 -0.000000427747 -1012.59528626230 0.000000000495 -1012.59528626820 -0.000000005897 -1012.59528626827 -0.000000000074 -1012.59528627 5 1.009317700478e+03 -4.530093804140e+03 1.451304704817e+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) PT34423.700S Tue Aug 1 19:04:22 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 1.035401 -0.491663 -0.462609 -0.493000 -0.839567 0.314036 0.431895 0.308507 0.405666 -0.840913 0.445715 -0.791422 0.376570 0.382266 0.404569 -0.718891 0.407180 -0.876457 0.420255 -0.712402 0.307229 -0.712464 0.406681 0.300626 -0.755853 0.445377 0.307831 -0.720975 0.405672 0.310736 -1.00000 -24.64690 -24.63923 -24.63506 -19.12310 -19.12081 -19.11968 -19.11796 -19.11725 -19.11703 -19.11490 -19.11027 -19.10936 -6.85261 -1.19449 -1.15352 -1.14688 -1.02206 -1.01545 -1.01128 -1.01020 -1.00541 -1.00115 -0.99773 -0.98977 -0.98700 -0.57496 -0.53580 -0.53473 -0.52806 -0.52676 -0.52605 -0.52196 -0.52103 -0.51744 -0.51205 -0.49583 -0.49227 -0.43441 -0.42799 -0.42319 -0.41352 -0.40948 -0.40788 -0.40605 -0.40030 -0.39599 -0.38884 -0.38479 -0.37839 -0.37648 -0.36582 -0.35228 -0.32556 -0.32124 -0.31959 -0.31905 -0.31782 -0.31549 -0.31471 -0.31040 -0.30860 -0.00300 0.02295 0.02845 0.03252 0.05070 0.06448 0.08046 0.08937 0.09212 0.10615 0.11285 0.12291 0.12648 0.13103 0.13894 0.14184 0.14628 0.15725 0.15997 0.16491 0.16933 0.17270 0.17960 0.18560 0.19655 0.19898 0.20006 0.20840 0.21740 0.21992 0.22316 0.22780 0.23142 0.23859 0.24077 0.24455 0.25149 0.25431 0.26086 0.26644 0.26713 0.26897 0.27217 0.27690 0.28096 0.28517 0.28813 0.29180 0.29574 0.29784 0.30371 0.31265 0.32099 0.32755 0.33483 0.33833 0.34665 0.35889 0.38489 0.40038 0.40611 0.41445 0.42955 0.43299 0.45004 0.45545 0.48368 0.48461 0.49718 0.50189 0.51794 0.52940 0.54005 0.54548 0.54830 0.55155 0.56266 0.57318 0.57800 0.58490 0.58962 0.60007 0.61019 0.62493 0.63046 0.65104 0.66040 0.66897 0.67311 0.67997 0.69574 0.69969 0.71367 0.77469 0.93783 0.94811 0.96128 0.96929 0.97921 0.98001 0.99172 1.00428 1.01151 1.01407 1.02906 1.03528 1.04363 1.04981 1.05564 1.06430 1.07183 1.07951 1.09687 1.09713 1.10108 1.11072 1.12284 1.13742 1.13985 1.16353 1.16827 1.20096 1.20714 1.23978 1.25216 1.27311 1.28138 1.29420 1.30952 1.31645 1.32217 1.32778 1.33164 1.34565 1.35136 1.35838 1.36568 1.36894 1.37380 1.38559 1.39449 1.40663 1.41615 1.42493 1.43013 1.43424 1.44121 1.45537 1.46139 1.46606 1.47907 1.49004 1.49576 1.50492 1.50978 1.52837 1.53369 1.55009 1.55736 1.58219 1.59929 1.60685 1.62501 1.63694 1.65969 1.66340 1.68121 1.69934 1.71116 1.71486 1.74072 1.75973 1.77241 1.78268 1.78678 1.79806 1.82983 1.85856 1.98008 2.03168 2.03506 2.04854 2.07488 2.12427 2.15053 2.18174 2.22392 2.22845 2.26452 2.28450 2.29502 2.31192 2.32796 2.33831 2.36685 2.38506 2.39356 2.41276 2.43444 2.46873 2.49337 2.57703 2.62069 2.63856 2.67592 2.68038 2.70178 2.72120 2.72606 2.74306 2.75192 2.77285 2.78725 2.79022 2.79894 2.80191 2.81823 2.87735 3.06997 3.07777 3.09142 3.09274 3.10947 3.11623 3.12412 3.13468 3.13909 3.14277 3.14842 3.15080 3.16037 3.16449 3.16581 3.17716 3.17940 3.21265 3.24104 3.31213 3.32257 3.33172 3.33919 3.35465 3.37328 3.38304 3.39606 3.52729 3.67336 3.70028 3.70959 3.71887 3.73741 3.75245 3.78442 3.78942 3.81132 3.81424 3.82697 3.83660 3.84816 3.86014 3.88255 3.89171 3.90546 3.91405 3.92576 3.92877 3.93809 3.94763 3.95753 3.96447 3.97658 3.98804 4.10152 4.21466 4.24022 4.36884 4.65038 4.66756 5.00498 5.01699 5.02751 5.04711 5.05034 5.05864 5.09503 5.11168 5.13733 5.32923 5.35779 5.37383 5.40779 5.41281 5.43904 5.45339 5.46517 5.54134 5.57827 5.65174 5.67610 5.68269 5.69724 5.70268 5.73311 5.78318 5.81782 6.32069 6.34719 6.35599 6.41708 6.42793 6.46350 6.50488 6.61937 6.65848 14.55841 49.88872 49.90307 49.91212 49.92423 49.92875 49.94925 49.95064 49.96305 49.98241 66.83421 66.85295 66.85477 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 1.057804 -0.517476 -0.455858 -0.499658 -0.810457 0.326409 0.423982 0.309341 0.381357 -0.822227 0.433448 -0.768861 0.377247 0.383355 0.383379 -0.724930 0.412608 -0.856500 0.402769 -0.711947 0.317999 -0.716226 0.389255 0.307615 -0.751134 0.433835 0.311575 -0.713669 0.377171 0.319797 -1.00000 1.87547414e+00 2.24783072e-01 -9.18438024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7670 0.5713 -2.3344 5.3386 -111.1713 -121.6975 -106.1990 6.0486 7.3067 3.3525 1.8513 -8.6750 6.8236 6.0486 7.3067 3.3525 64.9031 -2.8954 -52.7168 28.2902 20.5647 64.8483 -25.6124 -31.7122 -10.1978 2.4043 -2413.9902 -1710.0994 -1014.6131 9.6746 224.8199 143.4961 18.9340 23.6323 43.3280 -792.1665 -668.2383 -476.2101 -33.3639 7.8354 19.6452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5952863 7.95E-9 6.054E-6 -6.6496992,1.867599,4.7821002,4.3727643,-2.4940171,-5.4710369 C01 [X(B1F3H17O9)] 0.1363644 1.86688 0.9526924 -0.000024345 0.000004878 -0.000008076 0.000001342 0.000002186 -0.000009094 0.000003841 0.000003898 -0.000011519 0.000002387 -0.000007150 0.000001486 0.000010436 -0.000003381 0.000003495 -0.000007448 0.000001042 -0.000006692 -0.000010532 0.000003025 -0.000000976 0.000004226 -0.000001954 0.000009138 -0.000001231 0.000007570 0.000005731 0.000000531 0.000001773 -0.000002339 0.000004349 0.000000030 -0.000002837 0.000009298 0.000003853 0.000003411 0.000001995 -0.000004143 0.000006760 -0.000004706 0.000002943 -0.000007997 -0.000004793 -0.000000141 -0.000001335 0.000001803 0.000000059 0.000005672 -0.000008233 -0.000002849 0.000005768 0.000006368 -0.000010493 0.000000655 -0.000002822 -0.000002952 0.000000074 0.000012280 -0.000007469 0.000007338 -0.000005828 0.000002151 -0.000001781 0.000014291 0.000005692 -0.000005403 0.000003955 0.000004873 0.000001132 0.000002511 0.000001870 -0.000001975 -0.000002890 0.000001533 0.000000365 -0.000000316 -0.000005643 0.000002138 0.000005486 0.000004906 0.000002389 0.000001106 -0.000003982 0.000013076 -0.000004935 0.000003556 -0.000007226 -0.000008124 -0.000005680 -0.000001379 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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3557,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization acidity/ CONF49 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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3558,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; Optimization acidity/ CONF49 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/CONF49/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 9 9 10 10 10 11 12 12 15 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 7 14 18 16 12 20 11 14 23 25 13 15 22 17 26 18 19 28 21 29 23 24 26 27 29 30 1.4327 1.4136 1.4312 1.4446 0.9653 1.7997 1.8393 0.9818 0.9654 1.8388 0.9822 0.9814 0.978 1.7907 1.8068 0.9792 0.9808 1.8422 0.9817 1.7811 1.7625 0.9796 1.8675 0.9697 1.8524 0.9844 0.9697 0.9845 0.9652 0.981 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 7 11 11 14 9 9 13 8 8 17 7 7 17 9 9 21 15 15 23 11 11 26 19 19 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 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 14 23 23 13 15 15 17 26 26 17 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.5122 107.6617 108.2379 107.7779 112.6194 111.8716 111.4976 113.9494 125.9847 106.5821 107.4916 88.0454 105.9046 109.1501 92.9211 92.1355 94.7727 103.8187 104.7778 106.8825 101.1511 121.7246 104.0854 133.7412 103.0113 98.8778 92.0427 99.4845 94.0286 102.7527 108.6647 107.4286 105.0102 92.6406 92.4685 102.9085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 5 12 16 18 10 16 20 5 12 10 5 12 16 18 10 16 20 7 9 11 14 15 17 19 23 26 29 7 9 11 14 15 17 19 23 26 29 18 20 25 10 22 18 28 22 25 28 18 20 25 10 22 18 28 22 25 28 9 1 7 8 1 10 1 1 1 1 9 1 7 8 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3108 184.3025 179.7462 169.8025 173.2798 163.8269 167.9884 176.7271 166.7077 185.0931 180.8267 178.4815 173.4418 182.8525 179.9035 174.8834 181.9101 177.5972 183.9285 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 6 6 14 14 11 11 14 14 14 14 23 23 13 13 15 15 9 9 13 13 8 8 26 26 8 8 17 17 7 7 17 17 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 16 16 16 16 18 18 18 18 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 18 18 18 18 18 18 22 22 22 22 25 25 25 25 20 20 20 20 22 22 22 22 18 18 18 18 25 25 25 25 28 28 28 28 28 28 28 28 6 7 14 6 7 14 6 7 14 11 23 11 23 11 23 17 19 17 19 17 19 15 24 15 24 26 27 26 27 21 29 21 29 23 24 23 24 7 19 7 19 11 27 11 27 29 30 29 30 19 30 19 30 177.4187 -61.8797 44.1661 57.4549 178.1565 -75.7977 -64.1246 56.577 162.6228 -149.4992 -39.7857 75.0483 -175.2382 -31.7967 77.9167 158.178 -28.0598 -79.2873 94.4749 28.9934 -157.2444 33.2084 128.0168 -73.284 21.5243 37.3842 150.4274 -62.5728 50.4704 71.5972 -21.0945 -32.1993 -124.891 129.7681 26.7551 37.6842 -65.3288 -125.3627 62.5022 -15.6094 172.2556 99.1661 -15.8968 -10.0946 -125.1576 88.986 -13.935 -92.9826 164.0964 20.0681 112.256 -82.7819 9.406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00058 0.00161 0.00189 0.00212 0.00219 0.00249 0.00271 0.00313 0.00395 0.00449 0.00479 0.00587 0.00621 0.00664 0.00692 0.00746 0.00874 0.00919 0.01012 0.01035 0.01064 0.01181 0.01231 0.01247 0.01307 0.01354 0.01417 0.01442 0.01549 0.01566 0.01617 0.01640 0.01654 0.01735 0.01738 0.01803 0.01883 0.01981 0.02054 0.02110 0.02635 0.02983 0.03467 0.03817 0.04435 0.05680 0.05903 0.06276 0.06648 0.06855 0.07056 0.07070 0.07446 0.07948 0.08346 0.10328 0.11538 0.16106 0.17679 0.18923 0.20466 0.25303 0.25644 0.34477 0.36922 0.38858 0.44217 0.44591 0.44880 0.45377 0.45833 0.46390 0.46937 0.47045 0.47998 0.48589 0.49834 0.50180 0.50521 0.52403 0.52622 0.52717 0.58921 Angle between quadratic step and forces= 79.85 degrees. 1 2 3 0.00125503 0.00000188 0.00000000 0.00000119 0.00000037 0.00000037 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 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.70743 2.67137 2.70465 2.72990 1.82413 3.40102 3.47575 1.85526 1.82428 3.47476 1.85617 1.85454 1.84820 3.38389 3.41436 1.85045 1.85338 3.48118 1.85524 3.36584 3.33061 1.85111 3.52903 1.83248 3.50044 1.86034 1.83243 1.86036 1.82393 1.85378 1.83444 1.89389 1.87905 1.88911 1.88108 1.96558 1.95253 1.94600 1.98879 2.19885 1.86021 1.87608 1.53668 1.84838 1.90503 1.62178 1.60807 1.65410 1.81198 1.82872 1.86545 1.76542 2.12449 1.81663 2.33422 1.79789 1.72574 1.60645 1.73633 1.64111 1.79337 1.89656 1.87498 1.83277 1.61688 1.61388 1.79609 3.07642 2.93758 3.21669 3.13716 2.96361 3.02430 2.85932 2.93195 3.08447 2.90960 3.23048 3.15602 3.11509 3.02713 3.19138 3.13991 3.05229 3.17493 3.09966 3.21016 3.09654 -1.08000 0.77084 1.00278 3.10942 -1.32292 -1.11918 0.98745 2.83830 -2.60925 -0.69439 1.30984 -3.05848 -0.55496 1.35990 2.76073 -0.48974 -1.38382 1.64890 0.50603 -2.74443 0.57960 2.23431 -1.27905 0.37567 0.65248 2.62545 -1.09210 0.88087 1.24961 -0.36817 -0.56198 -2.17976 2.26488 0.46696 0.65771 -1.14020 -2.18799 1.09087 -0.27244 3.00643 1.73077 -0.27745 -0.17618 -2.18441 1.55310 -0.24321 -1.62285 2.86402 0.35025 1.95924 -1.44482 0.16417 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00006 -0.00001 -0.00000 -0.00061 0.00030 0.00003 -0.00000 0.00017 0.00001 0.00000 -0.00001 -0.00005 -0.00013 0.00005 0.00003 -0.00046 0.00003 0.00016 -0.00031 -0.00001 0.00001 0.00001 -0.00070 0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00005 0.00009 -0.00043 0.00030 -0.00016 0.00031 -0.00001 -0.00059 0.00000 -0.00050 -0.00036 0.00001 0.00002 0.00044 0.00008 -0.00077 0.00005 0.00037 -0.00001 0.00035 0.00027 0.00001 0.00036 -0.00004 0.00014 0.00074 0.00003 -0.00069 0.00010 -0.00002 -0.00010 -0.00000 0.00008 -0.00009 0.00007 0.00002 0.00006 0.00001 0.00014 0.00028 0.00005 -0.00013 0.00010 0.00005 0.00008 -0.00026 -0.00024 0.00010 -0.00053 -0.00016 -0.00029 0.00021 0.00044 -0.00032 0.00019 0.00041 -0.00034 0.00016 0.00039 0.00003 -0.00061 0.00059 -0.00004 0.00020 -0.00044 0.00221 -0.00042 0.00254 -0.00009 0.00252 -0.00012 -0.00026 0.00010 -0.00019 0.00017 -0.00195 -0.00142 -0.00175 -0.00122 0.00034 0.00002 0.00035 0.00003 -0.00004 -0.00006 0.00053 0.00051 -0.00419 -0.00074 -0.00368 -0.00022 0.00317 0.00206 0.00289 0.00179 0.00029 0.00028 -0.00321 -0.00322 0.00007 0.00011 0.00004 0.00008 0.00004 -0.00006 0.00006 -0.00001 -0.00000 -0.00061 0.00030 0.00003 -0.00000 0.00017 0.00001 0.00000 -0.00001 -0.00005 -0.00013 0.00005 0.00003 -0.00046 0.00003 0.00016 -0.00031 -0.00001 0.00001 0.00001 -0.00070 0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00005 0.00009 -0.00043 0.00030 -0.00016 0.00031 -0.00001 -0.00059 0.00000 -0.00050 -0.00036 0.00001 0.00002 0.00044 0.00008 -0.00077 0.00005 0.00037 -0.00001 0.00035 0.00027 0.00001 0.00036 -0.00004 0.00013 0.00074 0.00003 -0.00069 0.00010 -0.00002 -0.00010 -0.00000 0.00008 -0.00009 0.00007 0.00002 0.00006 0.00001 0.00014 0.00028 0.00004 -0.00013 0.00010 0.00005 0.00008 -0.00026 -0.00024 0.00010 -0.00053 -0.00016 -0.00029 0.00021 0.00044 -0.00032 0.00019 0.00041 -0.00034 0.00016 0.00039 0.00003 -0.00061 0.00059 -0.00004 0.00020 -0.00044 0.00221 -0.00042 0.00254 -0.00009 0.00251 -0.00012 -0.00026 0.00010 -0.00019 0.00017 -0.00195 -0.00142 -0.00175 -0.00122 0.00034 0.00002 0.00035 0.00003 -0.00004 -0.00006 0.00053 0.00051 -0.00419 -0.00074 -0.00368 -0.00022 0.00317 0.00206 0.00289 0.00179 0.00029 0.00028 -0.00321 -0.00322 0.00007 0.00011 0.00004 0.00008 2.70746 2.67131 2.70471 2.72989 1.82413 3.40041 3.47605 1.85529 1.82428 3.47493 1.85618 1.85454 1.84819 3.38384 3.41423 1.85049 1.85341 3.48072 1.85526 3.36600 3.33030 1.85110 3.52905 1.83249 3.49974 1.86035 1.83243 1.86035 1.82393 1.85383 1.83444 1.89390 1.87902 1.88910 1.88109 1.96561 1.95251 1.94605 1.98889 2.19842 1.86051 1.87592 1.53699 1.84837 1.90444 1.62178 1.60757 1.65373 1.81199 1.82874 1.86589 1.76550 2.12373 1.81668 2.33459 1.79788 1.72610 1.60671 1.73634 1.64147 1.79333 1.89669 1.87572 1.83281 1.61619 1.61398 1.79608 3.07632 2.93757 3.21677 3.13708 2.96368 3.02433 2.85938 2.93196 3.08461 2.90988 3.23053 3.15589 3.11519 3.02718 3.19146 3.13965 3.05205 3.17503 3.09913 3.21000 3.09625 -1.07979 0.77128 1.00246 3.10960 -1.32251 -1.11952 0.98762 2.83869 -2.60923 -0.69500 1.31043 -3.05853 -0.55476 1.35947 2.76294 -0.49016 -1.38128 1.64881 0.50855 -2.74455 0.57934 2.23442 -1.27924 0.37584 0.65053 2.62404 -1.09385 0.87965 1.24995 -0.36815 -0.56164 -2.17973 2.26484 0.46690 0.65825 -1.13969 -2.19219 1.09013 -0.27612 3.00620 1.73394 -0.27539 -0.17329 -2.18262 1.55339 -0.24293 -1.62606 2.86080 0.35032 1.95934 -1.44478 0.16424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.008946 0.001256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.810985e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1056.8984060702 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) -0.0330057037 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432708 0.000000 1.413628 2.310216 0.000000 1.431241 2.312004 2.298326 0.000000 1.444601 2.331308 2.378246 2.382390 0.000000 2.010147 3.185564 2.594914 2.639241 0.965290 0.000000 2.727034 3.054542 4.011315 3.065614 1.799744 2.272105 0.000000 6.422214 6.246919 7.669919 6.794840 5.407826 5.802539 3.829301 0.000000 4.080969 3.076434 5.312144 4.230028 4.307122 5.174169 3.469707 4.840681 0.000000 3.815405 3.828265 4.302076 5.067770 2.813172 3.267672 3.281650 4.900881 5.112104 0.000000 4.429919 4.472412 5.079953 5.542824 3.250869 3.617950 3.244448 4.148243 5.267529 0.981379 0.000000 4.630495 3.809986 5.870137 5.115566 4.286332 5.116891 3.152876 3.308752 1.838761 4.182163 4.063672 0.000000 4.148335 3.611021 5.460604 4.552792 3.630037 4.375563 2.266241 2.867916 2.115204 3.861027 3.675611 0.979214 0.000000 2.931252 3.162923 3.519035 4.136027 1.839288 2.319923 2.529081 4.905256 4.715911 0.978028 1.563871 4.049853 3.575925 0.000000 4.285888 3.360734 5.386784 5.017252 3.973131 4.861603 3.225506 3.843008 2.154771 3.519552 3.553905 0.980765 1.542574 3.489336 0.000000 5.996712 6.027400 7.198844 6.367262 4.859429 5.127737 3.334797 0.965368 5.066688 4.495934 3.714988 3.655810 3.003372 4.417337 4.081602 0.000000 5.126308 5.187055 6.380361 5.417360 4.066091 4.376015 2.426924 1.542483 4.321130 4.170182 3.548548 3.138387 2.321454 3.906910 3.590057 0.981749 0.000000 3.576665 3.718973 4.920210 3.694464 2.777865 3.199408 0.981761 3.142788 3.285225 3.937864 3.714912 2.832168 1.860380 3.326623 3.194326 2.739897 1.762484 0.000000 3.552800 3.674938 4.944200 3.316146 3.104944 3.521122 1.546446 3.806531 3.022709 4.726386 4.614143 3.098948 2.229356 4.032219 3.572937 3.511743 2.540327 0.979564 0.000000 3.907228 2.901203 5.063345 3.837588 4.439135 5.274024 3.838260 5.703643 0.982241 5.649017 5.916633 2.807630 2.960435 5.144115 3.018016 5.856893 5.038696 3.760316 3.299529 0.000000 3.065842 1.974748 4.139814 3.151850 3.764295 4.619291 3.537858 5.960459 1.527749 5.102636 5.503287 3.068845 3.114545 4.544326 3.009202 5.990296 5.136602 3.711742 3.343505 0.969705 0.000000 3.892863 2.896289 4.575774 5.016242 3.743802 4.645273 3.856979 5.264076 3.346880 2.760839 3.240039 2.812099 3.128457 2.906683 1.842162 5.309360 4.836020 4.259111 4.700436 3.876534 3.428719 0.000000 3.764975 3.105389 4.399629 4.992714 3.299917 4.107166 3.521705 4.972656 3.919386 1.790679 2.307077 3.128698 3.199588 2.083644 2.227187 4.879194 4.461599 4.022347 4.622822 4.482830 3.989067 0.984449 0.000000 3.081752 1.963621 3.769333 4.174427 3.218040 4.156384 3.543956 5.624036 3.000385 3.009461 3.617536 2.982092 3.161219 2.850051 2.141222 5.589105 4.967788 4.048988 4.338806 3.319406 2.696146 0.969680 1.526716 0.000000 5.903226 5.961549 6.711792 6.804491 4.608659 4.840959 3.998417 3.197967 6.041172 2.786168 1.806800 4.492485 4.071273 3.237381 4.283665 2.763993 3.089387 4.080769 5.057383 6.830231 6.632104 4.557703 3.765534 5.069446 0.000000 5.823424 5.865470 6.797854 6.556224 4.548461 4.807305 3.571514 2.258986 5.570203 3.256658 2.317795 4.003757 3.494894 3.489333 4.004600 1.781123 2.193760 3.441836 4.399276 6.380551 6.293515 4.664502 3.995570 5.108309 0.984461 0.000000 6.520077 6.398532 7.319201 7.478746 5.315614 5.647680 4.690054 3.363090 6.249424 3.191008 2.289269 4.571168 4.343215 3.816083 4.319425 3.189740 3.633578 4.710934 5.664550 7.101013 6.955186 4.575368 3.860693 5.238705 0.965181 1.546906 0.000000 3.725992 3.765386 5.012182 2.881324 3.969032 4.376486 3.053263 5.498039 3.099661 6.103481 6.196935 4.103724 3.528290 5.316435 4.568972 5.319147 4.369253 2.818974 1.867485 2.814604 2.943078 5.562561 5.723585 4.957902 6.861698 6.243537 7.438241 0.000000 3.693416 3.358829 4.989459 3.080833 4.068821 4.660767 3.199121 5.456358 2.226568 5.938768 6.085353 3.513296 3.138777 5.231485 3.956251 5.413150 4.487145 2.982110 2.149097 1.852356 2.121226 4.973456 5.281438 4.372083 6.830255 6.246238 7.304252 0.980978 0.000000 2.954941 3.236567 4.158911 1.946699 3.360955 3.702889 2.870148 5.931914 3.442933 5.778721 5.987453 4.453782 3.841577 4.914260 4.733747 5.637066 4.658107 2.951346 2.141494 3.070812 2.883801 5.421413 5.517715 4.715898 6.848789 6.338045 7.483866 0.970743 1.526475 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:-1.941,-1.0678,-.4937;-1.8043,-.6225,.8611;-2.6614,-2.2842,-.4959;-2.7238,-.0952,-1.1936;-.6193,-1.2038,-1.0605;-.6549,-1.5413,-1.9642;.3106,.3358,-1.1236;3.7033,1.9959,-.4932;-.5841,2.057,1.7532;1.5674,-2.3444,.2929;2.3839,-1.9101,-.0355;1.1929,1.602,1.6258;1.1285,1.4743,.6571;.8347,-1.975,-.2393;1.0722,.6992,1.9896;3.4564,1.4364,-1.2402;2.4747,1.4288,-1.2336;.7264,1.225,-1.1421;-.0318,1.8413,-1.2108;-1.5609,2.1449,1.6973;-1.8525,1.2358,1.5274;.5635,-1.0004,2.4857;1.022,-1.518,1.785;-.3344,-.909,2.1313;3.9607,-1.1912,-.5467;3.8171,-.2432,-.7698;4.5381,-1.1814,.2266;-1.7298,2.6066,-1.074;-1.7052,2.5963,-.0934;-2.1707,1.7689,-1.2888; 0.5360178 0.3565259 0.3051551 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= 1.80D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528626829 -1012.59528627 1 1.009317705923e+03 -4.530093798689e+03 1.451304693921e+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= 860000000 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= 4.62D+01 1.04D+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= 2.37D+00 1.54D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.23D-02 2.10D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.28D-04 7.10D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.30D-07 4.08D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-10 1.78D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.13D-13 5.56D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.06D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.913 -0.198 118.712 0.866 -0.282 116.162 113.461 0.406 111.108 1.974 0.361 109.106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9145.300S Tue Aug 1 19:23:26 2023 -24.64690 -24.63923 -24.63506 -19.12310 -19.12081 -19.11968 -19.11796 -19.11724 -19.11703 -19.11489 -19.11027 -19.10937 -6.85261 -1.19449 -1.15352 -1.14688 -1.02206 -1.01545 -1.01128 -1.01020 -1.00541 -1.00115 -0.99773 -0.98977 -0.98700 -0.57496 -0.53580 -0.53473 -0.52806 -0.52676 -0.52605 -0.52196 -0.52103 -0.51744 -0.51205 -0.49583 -0.49227 -0.43441 -0.42799 -0.42319 -0.41352 -0.40948 -0.40788 -0.40605 -0.40030 -0.39599 -0.38884 -0.38479 -0.37839 -0.37648 -0.36582 -0.35228 -0.32556 -0.32124 -0.31959 -0.31905 -0.31782 -0.31549 -0.31471 -0.31040 -0.30860 -0.00300 0.02295 0.02845 0.03252 0.05070 0.06448 0.08046 0.08937 0.09212 0.10615 0.11285 0.12291 0.12648 0.13103 0.13894 0.14184 0.14628 0.15725 0.15997 0.16491 0.16933 0.17270 0.17960 0.18560 0.19655 0.19898 0.20006 0.20840 0.21740 0.21992 0.22316 0.22780 0.23142 0.23859 0.24077 0.24455 0.25149 0.25431 0.26086 0.26644 0.26713 0.26897 0.27217 0.27690 0.28096 0.28517 0.28813 0.29180 0.29574 0.29784 0.30371 0.31265 0.32099 0.32755 0.33483 0.33833 0.34665 0.35889 0.38489 0.40038 0.40611 0.41445 0.42955 0.43299 0.45004 0.45545 0.48368 0.48461 0.49718 0.50189 0.51794 0.52940 0.54005 0.54548 0.54830 0.55155 0.56266 0.57318 0.57800 0.58490 0.58962 0.60007 0.61019 0.62493 0.63046 0.65104 0.66040 0.66897 0.67311 0.67997 0.69574 0.69969 0.71367 0.77469 0.93783 0.94811 0.96128 0.96929 0.97921 0.98001 0.99172 1.00428 1.01151 1.01407 1.02906 1.03528 1.04363 1.04981 1.05564 1.06430 1.07183 1.07951 1.09687 1.09713 1.10108 1.11072 1.12284 1.13742 1.13985 1.16353 1.16827 1.20096 1.20714 1.23978 1.25216 1.27311 1.28138 1.29420 1.30952 1.31645 1.32217 1.32778 1.33164 1.34565 1.35136 1.35838 1.36568 1.36894 1.37380 1.38559 1.39449 1.40663 1.41615 1.42493 1.43013 1.43424 1.44121 1.45537 1.46139 1.46606 1.47907 1.49004 1.49576 1.50492 1.50978 1.52837 1.53369 1.55009 1.55736 1.58219 1.59929 1.60685 1.62501 1.63694 1.65969 1.66340 1.68121 1.69934 1.71116 1.71486 1.74072 1.75973 1.77241 1.78268 1.78678 1.79806 1.82983 1.85856 1.98008 2.03168 2.03506 2.04854 2.07488 2.12427 2.15053 2.18174 2.22392 2.22845 2.26452 2.28450 2.29502 2.31192 2.32796 2.33831 2.36685 2.38506 2.39356 2.41276 2.43444 2.46873 2.49337 2.57703 2.62069 2.63856 2.67592 2.68038 2.70178 2.72120 2.72606 2.74306 2.75192 2.77285 2.78725 2.79022 2.79894 2.80191 2.81823 2.87735 3.06997 3.07777 3.09142 3.09274 3.10947 3.11623 3.12412 3.13468 3.13909 3.14277 3.14842 3.15080 3.16037 3.16449 3.16581 3.17716 3.17940 3.21265 3.24104 3.31213 3.32257 3.33172 3.33919 3.35465 3.37328 3.38304 3.39606 3.52729 3.67336 3.70028 3.70959 3.71887 3.73741 3.75245 3.78442 3.78942 3.81133 3.81424 3.82697 3.83660 3.84816 3.86014 3.88255 3.89171 3.90546 3.91405 3.92576 3.92877 3.93809 3.94763 3.95753 3.96447 3.97658 3.98804 4.10152 4.21466 4.24022 4.36884 4.65038 4.66756 5.00498 5.01699 5.02751 5.04711 5.05034 5.05864 5.09503 5.11168 5.13733 5.32923 5.35779 5.37383 5.40779 5.41281 5.43904 5.45339 5.46517 5.54134 5.57827 5.65174 5.67610 5.68269 5.69724 5.70268 5.73311 5.78318 5.81782 6.32069 6.34719 6.35599 6.41708 6.42793 6.46350 6.50488 6.61937 6.65848 14.55841 49.88872 49.90307 49.91212 49.92423 49.92875 49.94925 49.95064 49.96305 49.98241 66.83421 66.85295 66.85477 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 1.057804 -0.517476 -0.455858 -0.499658 -0.810458 0.326409 0.423982 0.309341 0.381356 -0.822228 0.433449 -0.768862 0.377247 0.383355 0.383379 -0.724931 0.412608 -0.856499 0.402769 -0.711946 0.317999 -0.716226 0.389255 0.307614 -0.751135 0.433835 0.311576 -0.713669 0.377171 0.319797 -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 1.057804 -0.517476 -0.455858 -0.499658 -0.484049 -0.005424 -0.008235 -0.002982 -0.029749 -0.012591 -0.019356 -0.005724 -0.016702 -1.00000 1.87547304e+00 2.24784320e-01 -9.18435772e-01 1.21913006e+02 -1.97551363e-01 1.18712049e+02 8.66000842e-01 -2.82071456e-01 1.16161521e+02 -13.7032 -7.2547 -0.0008 -0.0004 0.0002 9.0165 16.6245 32.1568 39.3077 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 14.9808 31.9081 39.1693 46.0835 52.0798 60.6219 62.7021 68.2803 69.8848 78.2606 115.7468 122.3988 131.2490 143.3932 166.5061 179.4262 185.1288 191.2483 193.4965 199.8285 213.6937 225.6332 253.6639 260.3258 281.8841 287.6560 313.6449 347.1628 355.2010 381.3595 388.6656 392.0983 429.0337 467.1188 475.1132 483.5088 491.4983 506.5085 513.7157 526.1907 553.9470 579.0264 584.2373 619.6330 637.5180 664.8386 697.0551 718.4715 725.1423 735.9324 739.9108 757.3036 779.9365 798.5067 860.7143 879.2278 946.5282 1026.3511 1126.6534 1617.2196 1628.4020 1630.8620 1648.7081 1656.1384 1656.8832 1658.1473 1665.8277 3374.7423 3390.8768 3421.1526 3443.0553 3469.4313 3470.0804 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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 -1012.5952863 5.692E-9 6.048E-6 0.2236823 0.2498746 -1012.3454117 -1012.3444675 -1012.4288856 -6.6497049,1.8676022,4.7821027,4.3727648,-2.4940202,-5.4710389 C01 [X(B1F3H17O9)] 0.1363657 1.866879 0.9526902 2.3099318 0.016647 -0.0171251 -0.0313696 2.4660769 0.0739534 -0.0038947 0.0627781 2.2661634 -0.7889479 -0.0414361 0.2721082 -0.0079812 -0.6969485 0.1266088 0.2706784 0.1729209 -1.3103879 -1.12733 -0.3723152 -0.0158807 -0.3618104 -0.8980077 -0.041891 -0.0285594 -0.0377157 -0.6079685 -1.1058338 0.2648759 -0.2413698 0.2662457 -0.8886807 0.1781722 -0.2562843 0.1880591 -0.7652275 -1.1060073 0.0576835 -0.0523906 0.0711669 -1.568797 -0.228323 -0.0500704 -0.2237623 -0.9013426 0.4262678 -0.0117646 0.0319752 -0.0312169 0.3583651 0.0610926 0.0281916 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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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3557,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; 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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3558,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; 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/ CONF49 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 1056.8984060702 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) -0.0330057037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432708 0.000000 1.413628 2.310216 0.000000 1.431241 2.312004 2.298326 0.000000 1.444601 2.331308 2.378246 2.382390 0.000000 2.010147 3.185564 2.594914 2.639241 0.965290 0.000000 2.727034 3.054542 4.011315 3.065614 1.799744 2.272105 0.000000 6.422214 6.246919 7.669919 6.794840 5.407826 5.802539 3.829301 0.000000 4.080969 3.076434 5.312144 4.230028 4.307122 5.174169 3.469707 4.840681 0.000000 3.815405 3.828265 4.302076 5.067770 2.813172 3.267672 3.281650 4.900881 5.112104 0.000000 4.429919 4.472412 5.079953 5.542824 3.250869 3.617950 3.244448 4.148243 5.267529 0.981379 0.000000 4.630495 3.809986 5.870137 5.115566 4.286332 5.116891 3.152876 3.308752 1.838761 4.182163 4.063672 0.000000 4.148335 3.611021 5.460604 4.552792 3.630037 4.375563 2.266241 2.867916 2.115204 3.861027 3.675611 0.979214 0.000000 2.931252 3.162923 3.519035 4.136027 1.839288 2.319923 2.529081 4.905256 4.715911 0.978028 1.563871 4.049853 3.575925 0.000000 4.285888 3.360734 5.386784 5.017252 3.973131 4.861603 3.225506 3.843008 2.154771 3.519552 3.553905 0.980765 1.542574 3.489336 0.000000 5.996712 6.027400 7.198844 6.367262 4.859429 5.127737 3.334797 0.965368 5.066688 4.495934 3.714988 3.655810 3.003372 4.417337 4.081602 0.000000 5.126308 5.187055 6.380361 5.417360 4.066091 4.376015 2.426924 1.542483 4.321130 4.170182 3.548548 3.138387 2.321454 3.906910 3.590057 0.981749 0.000000 3.576665 3.718973 4.920210 3.694464 2.777865 3.199408 0.981761 3.142788 3.285225 3.937864 3.714912 2.832168 1.860380 3.326623 3.194326 2.739897 1.762484 0.000000 3.552800 3.674938 4.944200 3.316146 3.104944 3.521122 1.546446 3.806531 3.022709 4.726386 4.614143 3.098948 2.229356 4.032219 3.572937 3.511743 2.540327 0.979564 0.000000 3.907228 2.901203 5.063345 3.837588 4.439135 5.274024 3.838260 5.703643 0.982241 5.649017 5.916633 2.807630 2.960435 5.144115 3.018016 5.856893 5.038696 3.760316 3.299529 0.000000 3.065842 1.974748 4.139814 3.151850 3.764295 4.619291 3.537858 5.960459 1.527749 5.102636 5.503287 3.068845 3.114545 4.544326 3.009202 5.990296 5.136602 3.711742 3.343505 0.969705 0.000000 3.892863 2.896289 4.575774 5.016242 3.743802 4.645273 3.856979 5.264076 3.346880 2.760839 3.240039 2.812099 3.128457 2.906683 1.842162 5.309360 4.836020 4.259111 4.700436 3.876534 3.428719 0.000000 3.764975 3.105389 4.399629 4.992714 3.299917 4.107166 3.521705 4.972656 3.919386 1.790679 2.307077 3.128698 3.199588 2.083644 2.227187 4.879194 4.461599 4.022347 4.622822 4.482830 3.989067 0.984449 0.000000 3.081752 1.963621 3.769333 4.174427 3.218040 4.156384 3.543956 5.624036 3.000385 3.009461 3.617536 2.982092 3.161219 2.850051 2.141222 5.589105 4.967788 4.048988 4.338806 3.319406 2.696146 0.969680 1.526716 0.000000 5.903226 5.961549 6.711792 6.804491 4.608659 4.840959 3.998417 3.197967 6.041172 2.786168 1.806800 4.492485 4.071273 3.237381 4.283665 2.763993 3.089387 4.080769 5.057383 6.830231 6.632104 4.557703 3.765534 5.069446 0.000000 5.823424 5.865470 6.797854 6.556224 4.548461 4.807305 3.571514 2.258986 5.570203 3.256658 2.317795 4.003757 3.494894 3.489333 4.004600 1.781123 2.193760 3.441836 4.399276 6.380551 6.293515 4.664502 3.995570 5.108309 0.984461 0.000000 6.520077 6.398532 7.319201 7.478746 5.315614 5.647680 4.690054 3.363090 6.249424 3.191008 2.289269 4.571168 4.343215 3.816083 4.319425 3.189740 3.633578 4.710934 5.664550 7.101013 6.955186 4.575368 3.860693 5.238705 0.965181 1.546906 0.000000 3.725992 3.765386 5.012182 2.881324 3.969032 4.376486 3.053263 5.498039 3.099661 6.103481 6.196935 4.103724 3.528290 5.316435 4.568972 5.319147 4.369253 2.818974 1.867485 2.814604 2.943078 5.562561 5.723585 4.957902 6.861698 6.243537 7.438241 0.000000 3.693416 3.358829 4.989459 3.080833 4.068821 4.660767 3.199121 5.456358 2.226568 5.938768 6.085353 3.513296 3.138777 5.231485 3.956251 5.413150 4.487145 2.982110 2.149097 1.852356 2.121226 4.973456 5.281438 4.372083 6.830255 6.246238 7.304252 0.980978 0.000000 2.954941 3.236567 4.158911 1.946699 3.360955 3.702889 2.870148 5.931914 3.442933 5.778721 5.987453 4.453782 3.841577 4.914260 4.733747 5.637066 4.658107 2.951346 2.141494 3.070812 2.883801 5.421413 5.517715 4.715898 6.848789 6.338045 7.483866 0.970743 1.526475 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:-1.941,-1.0678,-.4937;-1.8043,-.6225,.8611;-2.6614,-2.2842,-.4959;-2.7238,-.0952,-1.1936;-.6193,-1.2038,-1.0605;-.6549,-1.5413,-1.9642;.3106,.3358,-1.1236;3.7033,1.9959,-.4932;-.5841,2.057,1.7532;1.5674,-2.3444,.2929;2.3839,-1.9101,-.0355;1.1929,1.602,1.6258;1.1285,1.4743,.6571;.8347,-1.975,-.2393;1.0722,.6992,1.9896;3.4564,1.4364,-1.2402;2.4747,1.4288,-1.2336;.7264,1.225,-1.1421;-.0318,1.8413,-1.2108;-1.5609,2.1449,1.6973;-1.8525,1.2358,1.5274;.5635,-1.0004,2.4857;1.022,-1.518,1.785;-.3344,-.909,2.1313;3.9607,-1.1912,-.5467;3.8171,-.2432,-.7698;4.5381,-1.1814,.2266;-1.7298,2.6066,-1.074;-1.7052,2.5963,-.0934;-2.1707,1.7689,-1.2888; 0.5360178 0.3565259 0.3051551 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= 1.80D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528626830 -1012.59528627 1 1.009317697244e+03 -4.530093797180e+03 1.451304701090e+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. PT121.600S Tue Aug 1 19:23:42 2023 -24.64690 -24.63923 -24.63506 -19.12310 -19.12081 -19.11968 -19.11796 -19.11725 -19.11703 -19.11490 -19.11027 -19.10936 -6.85261 -1.19449 -1.15352 -1.14688 -1.02206 -1.01545 -1.01128 -1.01020 -1.00541 -1.00115 -0.99773 -0.98977 -0.98700 -0.57496 -0.53580 -0.53473 -0.52806 -0.52676 -0.52605 -0.52196 -0.52103 -0.51744 -0.51205 -0.49583 -0.49227 -0.43441 -0.42799 -0.42319 -0.41352 -0.40948 -0.40788 -0.40605 -0.40030 -0.39599 -0.38884 -0.38479 -0.37839 -0.37648 -0.36582 -0.35228 -0.32556 -0.32124 -0.31959 -0.31905 -0.31782 -0.31549 -0.31471 -0.31040 -0.30860 -0.00300 0.02295 0.02845 0.03252 0.05070 0.06448 0.08046 0.08937 0.09212 0.10615 0.11285 0.12291 0.12648 0.13103 0.13894 0.14184 0.14628 0.15725 0.15997 0.16491 0.16933 0.17270 0.17960 0.18560 0.19655 0.19898 0.20006 0.20840 0.21740 0.21992 0.22316 0.22780 0.23142 0.23859 0.24077 0.24455 0.25149 0.25431 0.26086 0.26644 0.26713 0.26897 0.27217 0.27690 0.28096 0.28517 0.28813 0.29180 0.29574 0.29784 0.30371 0.31265 0.32099 0.32755 0.33483 0.33833 0.34665 0.35889 0.38489 0.40038 0.40611 0.41445 0.42955 0.43299 0.45004 0.45545 0.48368 0.48461 0.49718 0.50189 0.51794 0.52940 0.54005 0.54548 0.54830 0.55155 0.56266 0.57318 0.57800 0.58490 0.58962 0.60007 0.61019 0.62493 0.63046 0.65104 0.66040 0.66897 0.67311 0.67997 0.69574 0.69969 0.71367 0.77469 0.93783 0.94811 0.96128 0.96929 0.97921 0.98001 0.99172 1.00428 1.01151 1.01407 1.02906 1.03528 1.04363 1.04981 1.05564 1.06430 1.07183 1.07951 1.09687 1.09713 1.10108 1.11072 1.12284 1.13742 1.13985 1.16353 1.16827 1.20096 1.20714 1.23978 1.25216 1.27311 1.28138 1.29420 1.30952 1.31645 1.32217 1.32778 1.33164 1.34565 1.35136 1.35838 1.36568 1.36894 1.37380 1.38559 1.39449 1.40663 1.41615 1.42493 1.43013 1.43424 1.44121 1.45537 1.46139 1.46606 1.47907 1.49004 1.49576 1.50492 1.50978 1.52837 1.53369 1.55009 1.55736 1.58219 1.59929 1.60685 1.62501 1.63694 1.65969 1.66340 1.68121 1.69934 1.71116 1.71486 1.74072 1.75973 1.77241 1.78268 1.78678 1.79806 1.82983 1.85856 1.98008 2.03168 2.03506 2.04854 2.07488 2.12427 2.15053 2.18174 2.22392 2.22845 2.26452 2.28450 2.29502 2.31192 2.32796 2.33831 2.36685 2.38506 2.39356 2.41276 2.43444 2.46873 2.49337 2.57703 2.62069 2.63856 2.67592 2.68038 2.70178 2.72120 2.72606 2.74306 2.75192 2.77285 2.78725 2.79022 2.79894 2.80191 2.81823 2.87735 3.06997 3.07777 3.09142 3.09274 3.10947 3.11623 3.12412 3.13468 3.13909 3.14277 3.14842 3.15080 3.16037 3.16449 3.16581 3.17716 3.17940 3.21265 3.24104 3.31213 3.32257 3.33172 3.33919 3.35465 3.37328 3.38304 3.39606 3.52729 3.67336 3.70028 3.70959 3.71887 3.73741 3.75245 3.78442 3.78942 3.81132 3.81424 3.82697 3.83660 3.84816 3.86014 3.88255 3.89171 3.90546 3.91405 3.92576 3.92877 3.93809 3.94763 3.95753 3.96447 3.97658 3.98804 4.10152 4.21466 4.24022 4.36884 4.65038 4.66756 5.00498 5.01699 5.02751 5.04711 5.05034 5.05864 5.09503 5.11168 5.13733 5.32923 5.35779 5.37383 5.40779 5.41281 5.43904 5.45339 5.46517 5.54134 5.57827 5.65174 5.67610 5.68269 5.69724 5.70268 5.73311 5.78318 5.81782 6.32069 6.34719 6.35599 6.41708 6.42793 6.46350 6.50488 6.61937 6.65848 14.55841 49.88872 49.90307 49.91212 49.92423 49.92875 49.94925 49.95064 49.96305 49.98241 66.83421 66.85295 66.85477 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 1.057804 -0.517476 -0.455858 -0.499658 -0.810457 0.326409 0.423982 0.309341 0.381357 -0.822227 0.433448 -0.768861 0.377247 0.383354 0.383379 -0.724930 0.412607 -0.856500 0.402769 -0.711948 0.317999 -0.716227 0.389256 0.307615 -0.751134 0.433835 0.311575 -0.713669 0.377170 0.319796 -1.00000 4.7670 0.5713 -2.3344 5.3386 -111.1713 -121.6975 -106.1990 6.0486 7.3067 3.3525 1.8513 -8.6749 6.8236 6.0486 7.3067 3.3525 64.9030 -2.8954 -52.7167 28.2902 20.5647 64.8483 -25.6124 -31.7122 -10.1978 2.4043 -2413.9907 -1710.0995 -1014.6131 9.6746 224.8199 143.4960 18.9340 23.6323 43.3281 -792.1665 -668.2384 -476.2101 -33.3639 7.8354 19.6452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF49 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5952863 RMSD=8.048e-09 Dipole=0.1363633,1.8668802,0.952693 Quadrupole=-6.6496944,1.867597,4.7820974,4.3727615,-2.4940153,-5.4710388 PG=C01 [X(B1F3H17O9)] 0 -0.9890180828 -1.9422005264 0.4329635518 0 -0.5179327499 -1.7674692347 -0.9087514641 0 -2.1785296983 -2.705079069 0.3952432161 0 -0.0053056428 -2.7013961875 1.143163437 0 -1.1852393097 -0.6355743828 1.0169990131 0 -1.5419227254 -0.6979988436 1.9117974843 0 0.3182709396 0.3470684559 1.1307882171 0 1.8699597036 3.8063217766 0.5928551437 0 2.1359993876 -0.438668617 -1.718307256 0 -2.3719437859 1.5312608147 -0.3285471012 0 -1.9748648018 2.3571041514 0.0227589899 0 1.6148383121 1.3187674324 -1.5739000864 0 1.4673487132 1.23396854 -0.6095786073 0 -1.9888602505 0.8034497114 0.2006751217 0 0.7255537232 1.1722126072 -1.9606752765 0 1.3026421496 3.5274996844 1.3224741951 0 1.3302922455 2.5463891417 1.3003736289 0 1.1913238224 0.7937454379 1.176765909 0 1.8326950036 0.0567877957 1.2480536499 0 2.2574675443 -1.4124350562 -1.675616424 0 1.3557496366 -1.7388308996 -1.5317486784 0 -0.9429258054 0.6118928025 -2.5045298403 0 -1.4925439363 1.0401891104 -1.8090999995 0 -0.8275459881 -0.2879647401 -2.1621523946 0 -1.324741524 3.9497513744 0.5753359145 0 -0.3775407998 3.8361902592 0.8183947693 0 -1.3178187142 4.5398671418 -0.1883986395 0 2.6612284011 -1.6105273476 1.1028240479 0 2.6724958358 -1.5701797165 0.1227409443 0 1.8350698934 -2.0842769703 1.2908794121 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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3558,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; 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/ CONF49 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 1056.8984060702 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) -0.0330057037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432708 0.000000 1.413628 2.310216 0.000000 1.431241 2.312004 2.298326 0.000000 1.444601 2.331308 2.378246 2.382390 0.000000 2.010147 3.185564 2.594914 2.639241 0.965290 0.000000 2.727034 3.054542 4.011315 3.065614 1.799744 2.272105 0.000000 6.422214 6.246919 7.669919 6.794840 5.407826 5.802539 3.829301 0.000000 4.080969 3.076434 5.312144 4.230028 4.307122 5.174169 3.469707 4.840681 0.000000 3.815405 3.828265 4.302076 5.067770 2.813172 3.267672 3.281650 4.900881 5.112104 0.000000 4.429919 4.472412 5.079953 5.542824 3.250869 3.617950 3.244448 4.148243 5.267529 0.981379 0.000000 4.630495 3.809986 5.870137 5.115566 4.286332 5.116891 3.152876 3.308752 1.838761 4.182163 4.063672 0.000000 4.148335 3.611021 5.460604 4.552792 3.630037 4.375563 2.266241 2.867916 2.115204 3.861027 3.675611 0.979214 0.000000 2.931252 3.162923 3.519035 4.136027 1.839288 2.319923 2.529081 4.905256 4.715911 0.978028 1.563871 4.049853 3.575925 0.000000 4.285888 3.360734 5.386784 5.017252 3.973131 4.861603 3.225506 3.843008 2.154771 3.519552 3.553905 0.980765 1.542574 3.489336 0.000000 5.996712 6.027400 7.198844 6.367262 4.859429 5.127737 3.334797 0.965368 5.066688 4.495934 3.714988 3.655810 3.003372 4.417337 4.081602 0.000000 5.126308 5.187055 6.380361 5.417360 4.066091 4.376015 2.426924 1.542483 4.321130 4.170182 3.548548 3.138387 2.321454 3.906910 3.590057 0.981749 0.000000 3.576665 3.718973 4.920210 3.694464 2.777865 3.199408 0.981761 3.142788 3.285225 3.937864 3.714912 2.832168 1.860380 3.326623 3.194326 2.739897 1.762484 0.000000 3.552800 3.674938 4.944200 3.316146 3.104944 3.521122 1.546446 3.806531 3.022709 4.726386 4.614143 3.098948 2.229356 4.032219 3.572937 3.511743 2.540327 0.979564 0.000000 3.907228 2.901203 5.063345 3.837588 4.439135 5.274024 3.838260 5.703643 0.982241 5.649017 5.916633 2.807630 2.960435 5.144115 3.018016 5.856893 5.038696 3.760316 3.299529 0.000000 3.065842 1.974748 4.139814 3.151850 3.764295 4.619291 3.537858 5.960459 1.527749 5.102636 5.503287 3.068845 3.114545 4.544326 3.009202 5.990296 5.136602 3.711742 3.343505 0.969705 0.000000 3.892863 2.896289 4.575774 5.016242 3.743802 4.645273 3.856979 5.264076 3.346880 2.760839 3.240039 2.812099 3.128457 2.906683 1.842162 5.309360 4.836020 4.259111 4.700436 3.876534 3.428719 0.000000 3.764975 3.105389 4.399629 4.992714 3.299917 4.107166 3.521705 4.972656 3.919386 1.790679 2.307077 3.128698 3.199588 2.083644 2.227187 4.879194 4.461599 4.022347 4.622822 4.482830 3.989067 0.984449 0.000000 3.081752 1.963621 3.769333 4.174427 3.218040 4.156384 3.543956 5.624036 3.000385 3.009461 3.617536 2.982092 3.161219 2.850051 2.141222 5.589105 4.967788 4.048988 4.338806 3.319406 2.696146 0.969680 1.526716 0.000000 5.903226 5.961549 6.711792 6.804491 4.608659 4.840959 3.998417 3.197967 6.041172 2.786168 1.806800 4.492485 4.071273 3.237381 4.283665 2.763993 3.089387 4.080769 5.057383 6.830231 6.632104 4.557703 3.765534 5.069446 0.000000 5.823424 5.865470 6.797854 6.556224 4.548461 4.807305 3.571514 2.258986 5.570203 3.256658 2.317795 4.003757 3.494894 3.489333 4.004600 1.781123 2.193760 3.441836 4.399276 6.380551 6.293515 4.664502 3.995570 5.108309 0.984461 0.000000 6.520077 6.398532 7.319201 7.478746 5.315614 5.647680 4.690054 3.363090 6.249424 3.191008 2.289269 4.571168 4.343215 3.816083 4.319425 3.189740 3.633578 4.710934 5.664550 7.101013 6.955186 4.575368 3.860693 5.238705 0.965181 1.546906 0.000000 3.725992 3.765386 5.012182 2.881324 3.969032 4.376486 3.053263 5.498039 3.099661 6.103481 6.196935 4.103724 3.528290 5.316435 4.568972 5.319147 4.369253 2.818974 1.867485 2.814604 2.943078 5.562561 5.723585 4.957902 6.861698 6.243537 7.438241 0.000000 3.693416 3.358829 4.989459 3.080833 4.068821 4.660767 3.199121 5.456358 2.226568 5.938768 6.085353 3.513296 3.138777 5.231485 3.956251 5.413150 4.487145 2.982110 2.149097 1.852356 2.121226 4.973456 5.281438 4.372083 6.830255 6.246238 7.304252 0.980978 0.000000 2.954941 3.236567 4.158911 1.946699 3.360955 3.702889 2.870148 5.931914 3.442933 5.778721 5.987453 4.453782 3.841577 4.914260 4.733747 5.637066 4.658107 2.951346 2.141494 3.070812 2.883801 5.421413 5.517715 4.715898 6.848789 6.338045 7.483866 0.970743 1.526475 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:-1.941,-1.0678,-.4937;-1.8043,-.6225,.8611;-2.6614,-2.2842,-.4959;-2.7238,-.0952,-1.1936;-.6193,-1.2038,-1.0605;-.6549,-1.5413,-1.9642;.3106,.3358,-1.1236;3.7033,1.9959,-.4932;-.5841,2.057,1.7532;1.5674,-2.3444,.2929;2.3839,-1.9101,-.0355;1.1929,1.602,1.6258;1.1285,1.4743,.6571;.8347,-1.975,-.2393;1.0722,.6992,1.9896;3.4564,1.4364,-1.2402;2.4747,1.4288,-1.2336;.7264,1.225,-1.1421;-.0318,1.8413,-1.2108;-1.5609,2.1449,1.6973;-1.8525,1.2358,1.5274;.5635,-1.0004,2.4857;1.022,-1.518,1.785;-.3344,-.909,2.1313;3.9607,-1.1912,-.5467;3.8171,-.2432,-.7698;4.5381,-1.1814,.2266;-1.7298,2.6066,-1.074;-1.7052,2.5963,-.0934;-2.1707,1.7689,-1.2888; 0.5360178 0.3565259 0.3051551 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= 1.80D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59528626830 -1012.59528627 1 1.009317697244e+03 -4.530093797180e+03 1.451304701090e+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. PT3349.500S Tue Aug 1 19:31:39 2023 -24.64690 -24.63923 -24.63506 -19.12310 -19.12081 -19.11968 -19.11796 -19.11725 -19.11703 -19.11490 -19.11027 -19.10936 -6.85261 -1.19449 -1.15352 -1.14688 -1.02206 -1.01545 -1.01128 -1.01020 -1.00541 -1.00115 -0.99773 -0.98977 -0.98700 -0.57496 -0.53580 -0.53473 -0.52806 -0.52676 -0.52605 -0.52196 -0.52103 -0.51744 -0.51205 -0.49583 -0.49227 -0.43441 -0.42799 -0.42319 -0.41352 -0.40948 -0.40788 -0.40605 -0.40030 -0.39599 -0.38884 -0.38479 -0.37839 -0.37648 -0.36582 -0.35228 -0.32556 -0.32124 -0.31959 -0.31905 -0.31782 -0.31549 -0.31471 -0.31040 -0.30860 -0.00300 0.02295 0.02845 0.03252 0.05070 0.06448 0.08046 0.08937 0.09212 0.10615 0.11285 0.12291 0.12648 0.13103 0.13894 0.14184 0.14628 0.15725 0.15997 0.16491 0.16933 0.17270 0.17960 0.18560 0.19655 0.19898 0.20006 0.20840 0.21740 0.21992 0.22316 0.22780 0.23142 0.23859 0.24077 0.24455 0.25149 0.25431 0.26086 0.26644 0.26713 0.26897 0.27217 0.27690 0.28096 0.28517 0.28813 0.29180 0.29574 0.29784 0.30371 0.31265 0.32099 0.32755 0.33483 0.33833 0.34665 0.35889 0.38489 0.40038 0.40611 0.41445 0.42955 0.43299 0.45004 0.45545 0.48368 0.48461 0.49718 0.50189 0.51794 0.52940 0.54005 0.54548 0.54830 0.55155 0.56266 0.57318 0.57800 0.58490 0.58962 0.60007 0.61019 0.62493 0.63046 0.65104 0.66040 0.66897 0.67311 0.67997 0.69574 0.69969 0.71367 0.77469 0.93783 0.94811 0.96128 0.96929 0.97921 0.98001 0.99172 1.00428 1.01151 1.01407 1.02906 1.03528 1.04363 1.04981 1.05564 1.06430 1.07183 1.07951 1.09687 1.09713 1.10108 1.11072 1.12284 1.13742 1.13985 1.16353 1.16827 1.20096 1.20714 1.23978 1.25216 1.27311 1.28138 1.29420 1.30952 1.31645 1.32217 1.32778 1.33164 1.34565 1.35136 1.35838 1.36568 1.36894 1.37380 1.38559 1.39449 1.40663 1.41615 1.42493 1.43013 1.43424 1.44121 1.45537 1.46139 1.46606 1.47907 1.49004 1.49576 1.50492 1.50978 1.52837 1.53369 1.55009 1.55736 1.58219 1.59929 1.60685 1.62501 1.63694 1.65969 1.66340 1.68121 1.69934 1.71116 1.71486 1.74072 1.75973 1.77241 1.78268 1.78678 1.79806 1.82983 1.85856 1.98008 2.03168 2.03506 2.04854 2.07488 2.12427 2.15053 2.18174 2.22392 2.22845 2.26452 2.28450 2.29502 2.31192 2.32796 2.33831 2.36685 2.38506 2.39356 2.41276 2.43444 2.46873 2.49337 2.57703 2.62069 2.63856 2.67592 2.68038 2.70178 2.72120 2.72606 2.74306 2.75192 2.77285 2.78725 2.79022 2.79894 2.80191 2.81823 2.87735 3.06997 3.07777 3.09142 3.09274 3.10947 3.11623 3.12412 3.13468 3.13909 3.14277 3.14842 3.15080 3.16037 3.16449 3.16581 3.17716 3.17940 3.21265 3.24104 3.31213 3.32257 3.33172 3.33919 3.35465 3.37328 3.38304 3.39606 3.52729 3.67336 3.70028 3.70959 3.71887 3.73741 3.75245 3.78442 3.78942 3.81132 3.81424 3.82697 3.83660 3.84816 3.86014 3.88255 3.89171 3.90546 3.91405 3.92576 3.92877 3.93809 3.94763 3.95753 3.96447 3.97658 3.98804 4.10152 4.21466 4.24022 4.36884 4.65038 4.66756 5.00498 5.01699 5.02751 5.04711 5.05034 5.05864 5.09503 5.11168 5.13733 5.32923 5.35779 5.37383 5.40779 5.41281 5.43904 5.45339 5.46517 5.54134 5.57827 5.65174 5.67610 5.68269 5.69724 5.70268 5.73311 5.78318 5.81782 6.32069 6.34719 6.35599 6.41708 6.42793 6.46350 6.50488 6.61937 6.65848 14.55841 49.88872 49.90307 49.91212 49.92423 49.92875 49.94925 49.95064 49.96305 49.98241 66.83421 66.85295 66.85477 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 1.057804 -0.517476 -0.455858 -0.499658 -0.810457 0.326409 0.423982 0.309341 0.381357 -0.822227 0.433448 -0.768861 0.377247 0.383354 0.383379 -0.724930 0.412607 -0.856500 0.402769 -0.711948 0.317999 -0.716227 0.389256 0.307615 -0.751134 0.433835 0.311575 -0.713669 0.377170 0.319796 -1.00000 4.7670 0.5713 -2.3344 5.3386 -111.1713 -121.6975 -106.1990 6.0486 7.3067 3.3525 1.8513 -8.6749 6.8236 6.0486 7.3067 3.3525 64.9030 -2.8954 -52.7167 28.2902 20.5647 64.8483 -25.6124 -31.7122 -10.1978 2.4043 -2413.9907 -1710.0995 -1014.6131 9.6746 224.8199 143.4960 18.9340 23.6323 43.3281 -792.1665 -668.2384 -476.2101 -33.3639 7.8354 19.6452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF49 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5952863 RMSD=8.048e-09 Dipole=0.1363633,1.8668802,0.952693 Quadrupole=-6.6496944,1.867597,4.7820974,4.3727615,-2.4940153,-5.4710388 PG=C01 [X(B1F3H17O9)] 0 -0.9890180828 -1.9422005264 0.4329635518 0 -0.5179327499 -1.7674692347 -0.9087514641 0 -2.1785296983 -2.705079069 0.3952432161 0 -0.0053056428 -2.7013961875 1.143163437 0 -1.1852393097 -0.6355743828 1.0169990131 0 -1.5419227254 -0.6979988436 1.9117974843 0 0.3182709396 0.3470684559 1.1307882171 0 1.8699597036 3.8063217766 0.5928551437 0 2.1359993876 -0.438668617 -1.718307256 0 -2.3719437859 1.5312608147 -0.3285471012 0 -1.9748648018 2.3571041514 0.0227589899 0 1.6148383121 1.3187674324 -1.5739000864 0 1.4673487132 1.23396854 -0.6095786073 0 -1.9888602505 0.8034497114 0.2006751217 0 0.7255537232 1.1722126072 -1.9606752765 0 1.3026421496 3.5274996844 1.3224741951 0 1.3302922455 2.5463891417 1.3003736289 0 1.1913238224 0.7937454379 1.176765909 0 1.8326950036 0.0567877957 1.2480536499 0 2.2574675443 -1.4124350562 -1.675616424 0 1.3557496366 -1.7388308996 -1.5317486784 0 -0.9429258054 0.6118928025 -2.5045298403 0 -1.4925439363 1.0401891104 -1.8090999995 0 -0.8275459881 -0.2879647401 -2.1621523946 0 -1.324741524 3.9497513744 0.5753359145 0 -0.3775407998 3.8361902592 0.8183947693 0 -1.3178187142 4.5398671418 -0.1883986395 0 2.6612284011 -1.6105273476 1.1028240479 0 2.6724958358 -1.5701797165 0.1227409443 0 1.8350698934 -2.0842769703 1.2908794121 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:-.989,-1.9422,.433;-.5179,-1.7675,-.9088;-2.1785,-2.7051,.3952;-.0053,-2.7014,1.1432;-1.1852,-.6356,1.017;-1.5419,-.698,1.9118;.3183,.3471,1.1308;1.87,3.8063,.5929;2.136,-.4387,-1.7183;-2.3719,1.5313,-.3285;-1.9749,2.3571,.0228;1.6148,1.3188,-1.5739;1.4673,1.234,-.6096;-1.9889,.8034,.2007;.7256,1.1722,-1.9607;1.3026,3.5275,1.3225;1.3303,2.5464,1.3004;1.1913,.7937,1.1768;1.8327,.0568,1.2481;2.2575,-1.4124,-1.6756;1.3558,-1.7388,-1.5317;-.9429,.6119,-2.5045;-1.4925,1.0402,-1.8091;-.8275,-.288,-2.1622;-1.3247,3.9498,.5753;-.3775,3.8362,.8184;-1.3178,4.5399,-.1884;2.6612,-1.6105,1.1028;2.6725,-1.5702,.1227;1.8351,-2.0843,1.2909; 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/ CONF49 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 1056.8984060702 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) -0.0330057037 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432708 0.000000 1.413628 2.310216 0.000000 1.431241 2.312004 2.298326 0.000000 1.444601 2.331308 2.378246 2.382390 0.000000 2.010147 3.185564 2.594914 2.639241 0.965290 0.000000 2.727034 3.054542 4.011315 3.065614 1.799744 2.272105 0.000000 6.422214 6.246919 7.669919 6.794840 5.407826 5.802539 3.829301 0.000000 4.080969 3.076434 5.312144 4.230028 4.307122 5.174169 3.469707 4.840681 0.000000 3.815405 3.828265 4.302076 5.067770 2.813172 3.267672 3.281650 4.900881 5.112104 0.000000 4.429919 4.472412 5.079953 5.542824 3.250869 3.617950 3.244448 4.148243 5.267529 0.981379 0.000000 4.630495 3.809986 5.870137 5.115566 4.286332 5.116891 3.152876 3.308752 1.838761 4.182163 4.063672 0.000000 4.148335 3.611021 5.460604 4.552792 3.630037 4.375563 2.266241 2.867916 2.115204 3.861027 3.675611 0.979214 0.000000 2.931252 3.162923 3.519035 4.136027 1.839288 2.319923 2.529081 4.905256 4.715911 0.978028 1.563871 4.049853 3.575925 0.000000 4.285888 3.360734 5.386784 5.017252 3.973131 4.861603 3.225506 3.843008 2.154771 3.519552 3.553905 0.980765 1.542574 3.489336 0.000000 5.996712 6.027400 7.198844 6.367262 4.859429 5.127737 3.334797 0.965368 5.066688 4.495934 3.714988 3.655810 3.003372 4.417337 4.081602 0.000000 5.126308 5.187055 6.380361 5.417360 4.066091 4.376015 2.426924 1.542483 4.321130 4.170182 3.548548 3.138387 2.321454 3.906910 3.590057 0.981749 0.000000 3.576665 3.718973 4.920210 3.694464 2.777865 3.199408 0.981761 3.142788 3.285225 3.937864 3.714912 2.832168 1.860380 3.326623 3.194326 2.739897 1.762484 0.000000 3.552800 3.674938 4.944200 3.316146 3.104944 3.521122 1.546446 3.806531 3.022709 4.726386 4.614143 3.098948 2.229356 4.032219 3.572937 3.511743 2.540327 0.979564 0.000000 3.907228 2.901203 5.063345 3.837588 4.439135 5.274024 3.838260 5.703643 0.982241 5.649017 5.916633 2.807630 2.960435 5.144115 3.018016 5.856893 5.038696 3.760316 3.299529 0.000000 3.065842 1.974748 4.139814 3.151850 3.764295 4.619291 3.537858 5.960459 1.527749 5.102636 5.503287 3.068845 3.114545 4.544326 3.009202 5.990296 5.136602 3.711742 3.343505 0.969705 0.000000 3.892863 2.896289 4.575774 5.016242 3.743802 4.645273 3.856979 5.264076 3.346880 2.760839 3.240039 2.812099 3.128457 2.906683 1.842162 5.309360 4.836020 4.259111 4.700436 3.876534 3.428719 0.000000 3.764975 3.105389 4.399629 4.992714 3.299917 4.107166 3.521705 4.972656 3.919386 1.790679 2.307077 3.128698 3.199588 2.083644 2.227187 4.879194 4.461599 4.022347 4.622822 4.482830 3.989067 0.984449 0.000000 3.081752 1.963621 3.769333 4.174427 3.218040 4.156384 3.543956 5.624036 3.000385 3.009461 3.617536 2.982092 3.161219 2.850051 2.141222 5.589105 4.967788 4.048988 4.338806 3.319406 2.696146 0.969680 1.526716 0.000000 5.903226 5.961549 6.711792 6.804491 4.608659 4.840959 3.998417 3.197967 6.041172 2.786168 1.806800 4.492485 4.071273 3.237381 4.283665 2.763993 3.089387 4.080769 5.057383 6.830231 6.632104 4.557703 3.765534 5.069446 0.000000 5.823424 5.865470 6.797854 6.556224 4.548461 4.807305 3.571514 2.258986 5.570203 3.256658 2.317795 4.003757 3.494894 3.489333 4.004600 1.781123 2.193760 3.441836 4.399276 6.380551 6.293515 4.664502 3.995570 5.108309 0.984461 0.000000 6.520077 6.398532 7.319201 7.478746 5.315614 5.647680 4.690054 3.363090 6.249424 3.191008 2.289269 4.571168 4.343215 3.816083 4.319425 3.189740 3.633578 4.710934 5.664550 7.101013 6.955186 4.575368 3.860693 5.238705 0.965181 1.546906 0.000000 3.725992 3.765386 5.012182 2.881324 3.969032 4.376486 3.053263 5.498039 3.099661 6.103481 6.196935 4.103724 3.528290 5.316435 4.568972 5.319147 4.369253 2.818974 1.867485 2.814604 2.943078 5.562561 5.723585 4.957902 6.861698 6.243537 7.438241 0.000000 3.693416 3.358829 4.989459 3.080833 4.068821 4.660767 3.199121 5.456358 2.226568 5.938768 6.085353 3.513296 3.138777 5.231485 3.956251 5.413150 4.487145 2.982110 2.149097 1.852356 2.121226 4.973456 5.281438 4.372083 6.830255 6.246238 7.304252 0.980978 0.000000 2.954941 3.236567 4.158911 1.946699 3.360955 3.702889 2.870148 5.931914 3.442933 5.778721 5.987453 4.453782 3.841577 4.914260 4.733747 5.637066 4.658107 2.951346 2.141494 3.070812 2.883801 5.421413 5.517715 4.715898 6.848789 6.338045 7.483866 0.970743 1.526475 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:-1.941,-1.0678,-.4937;-1.8043,-.6225,.8611;-2.6614,-2.2842,-.4959;-2.7238,-.0952,-1.1936;-.6193,-1.2038,-1.0605;-.6549,-1.5413,-1.9642;.3106,.3358,-1.1236;3.7033,1.9959,-.4932;-.5841,2.057,1.7532;1.5674,-2.3444,.2929;2.3839,-1.9101,-.0355;1.1929,1.602,1.6258;1.1285,1.4743,.6571;.8347,-1.975,-.2393;1.0722,.6992,1.9896;3.4564,1.4364,-1.2402;2.4747,1.4288,-1.2336;.7264,1.225,-1.1421;-.0318,1.8413,-1.2108;-1.5609,2.1449,1.6973;-1.8525,1.2358,1.5274;.5635,-1.0004,2.4857;1.022,-1.518,1.785;-.3344,-.909,2.1313;3.9607,-1.1912,-.5467;3.8171,-.2432,-.7698;4.5381,-1.1814,.2266;-1.7298,2.6066,-1.074;-1.7052,2.5963,-.0934;-2.1707,1.7689,-1.2888; 0.5360178 0.3565259 0.3051551 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= 4.56D-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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60178237031 -1012.64059697395 -0.038814603645 -1012.64078173028 -0.000184756332 -1012.64093638576 -0.000154655474 -1012.64094666709 -0.000010281335 -1012.64094766272 -0.000000995629 -1012.64094768470 -0.000000021980 -1012.64094769538 -0.000000010682 -1012.64094769550 -0.000000000122 -1012.64094770 9 1.009185208356e+03 -4.530553126877e+03 1.451850858248e+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. PT2672.300S Tue Aug 1 19:37:14 2023 -24.64494 -24.63730 -24.63325 -19.12295 -19.12058 -19.11763 -19.11747 -19.11685 -19.11666 -19.11460 -19.10985 -19.10907 -6.84244 -1.19082 -1.15061 -1.14389 -1.02078 -1.01419 -1.00983 -1.00844 -1.00404 -0.99952 -0.99638 -0.98827 -0.98563 -0.57159 -0.53451 -0.53278 -0.52656 -0.52532 -0.52453 -0.52038 -0.51964 -0.51594 -0.51001 -0.49302 -0.48947 -0.43324 -0.42766 -0.42218 -0.41271 -0.40909 -0.40772 -0.40573 -0.40020 -0.39542 -0.38866 -0.38458 -0.37794 -0.37609 -0.36496 -0.35122 -0.32569 -0.32134 -0.31972 -0.31905 -0.31753 -0.31546 -0.31473 -0.31045 -0.30868 -0.00343 0.02233 0.02783 0.03191 0.04953 0.06303 0.07899 0.08827 0.09018 0.10459 0.11007 0.11976 0.12509 0.12882 0.13607 0.13957 0.14372 0.15258 0.15719 0.16168 0.16650 0.17065 0.17480 0.18218 0.19118 0.19484 0.19631 0.20553 0.21324 0.21491 0.21903 0.22364 0.22398 0.23195 0.23344 0.23685 0.24528 0.24834 0.25312 0.25599 0.25989 0.26213 0.26617 0.27108 0.27495 0.27758 0.28256 0.28565 0.28750 0.29271 0.29650 0.30151 0.30674 0.31724 0.32269 0.32484 0.33646 0.34771 0.36921 0.37771 0.38561 0.39708 0.40855 0.41428 0.42238 0.43047 0.44945 0.45956 0.46250 0.47022 0.47582 0.49457 0.49504 0.49948 0.50863 0.51865 0.52520 0.52934 0.53162 0.53953 0.54459 0.55383 0.56494 0.57017 0.57095 0.58202 0.59124 0.59901 0.60442 0.61106 0.61654 0.62273 0.62494 0.64115 0.64997 0.65806 0.66016 0.66994 0.67553 0.67620 0.69190 0.69866 0.70557 0.72134 0.72632 0.73882 0.74271 0.75139 0.76414 0.76703 0.77595 0.78028 0.81079 0.81451 0.82004 0.82499 0.83488 0.84112 0.86094 0.87017 0.88156 0.88751 0.88822 0.90029 0.90643 0.91506 0.92467 0.93745 0.93921 0.94676 0.95368 0.95773 0.97368 0.97621 0.98110 0.98415 0.99340 0.99670 1.00376 1.01345 1.01912 1.02398 1.03153 1.03804 1.04531 1.05172 1.05305 1.06287 1.06366 1.07013 1.07794 1.08467 1.09008 1.10284 1.10977 1.12130 1.12515 1.12972 1.13641 1.14050 1.14790 1.16094 1.16330 1.16471 1.17337 1.18520 1.19022 1.19926 1.21646 1.21897 1.22607 1.22941 1.24357 1.24764 1.26311 1.26663 1.27292 1.28090 1.28929 1.29843 1.30186 1.31061 1.31836 1.32804 1.33051 1.34150 1.34908 1.35917 1.36831 1.37690 1.38743 1.39283 1.39942 1.40593 1.40972 1.42073 1.42802 1.44079 1.44144 1.45564 1.46331 1.47607 1.48896 1.49663 1.50640 1.50931 1.53299 1.53764 1.54674 1.55350 1.56077 1.56651 1.57462 1.59463 1.59761 1.61635 1.62598 1.63258 1.64305 1.67005 1.68347 1.69001 1.70278 1.71985 1.73386 1.74179 1.75661 1.76434 1.77880 1.79024 1.79887 1.84225 1.84750 1.86106 1.86802 1.87401 1.91988 1.95767 1.98229 1.99253 2.00836 2.01900 2.02655 2.06152 2.08156 2.09523 2.13521 2.16884 2.19102 2.19312 2.20930 2.21571 2.23324 2.24111 2.25215 2.26438 2.28469 2.29294 2.29595 2.32952 2.33669 2.39288 2.42090 2.52523 2.56483 2.62017 2.66465 2.68129 2.71763 2.73495 2.74273 2.74884 2.75922 2.77742 2.78516 2.79374 2.82509 2.83281 2.84388 2.86378 2.87182 2.89258 2.90626 2.91163 2.97199 2.98566 3.06058 3.10210 3.11990 3.15256 3.17256 3.18048 3.18404 3.19058 3.20022 3.22385 3.23524 3.25201 3.25555 3.26839 3.29222 3.31768 3.32253 3.32840 3.35547 3.35852 3.36846 3.38086 3.40142 3.41144 3.42096 3.42502 3.44687 3.45448 3.45679 3.47960 3.48463 3.48750 3.50142 3.50437 3.52082 3.53097 3.54981 3.56120 3.56598 3.57931 3.58558 3.60362 3.60803 3.62663 3.63991 3.64870 3.71459 3.80934 3.83977 3.84512 3.89737 3.91807 3.95351 3.96160 3.97328 3.99580 4.02723 4.04517 4.05917 4.09196 4.11158 4.12031 4.12812 4.13960 4.15407 4.16927 4.17599 4.19525 4.20215 4.21060 4.23550 4.24798 4.27591 4.28800 4.30493 4.31813 4.32679 4.33549 4.35450 4.36466 4.41402 4.42788 4.45042 4.64932 4.65904 4.66189 4.66506 4.67675 4.68665 4.70093 4.70668 4.72230 4.73318 4.75002 4.75947 4.76672 4.78631 4.80219 4.81838 4.83130 4.83637 4.85843 4.86363 4.87071 4.88039 4.90401 4.90891 4.91682 4.92679 4.95855 4.97754 4.99302 5.01855 5.02245 5.02355 5.03082 5.04136 5.04563 5.05098 5.05956 5.06498 5.07470 5.10471 5.12423 5.14126 5.14862 5.15088 5.15763 5.20199 5.20488 5.21422 5.22531 5.24472 5.25577 5.26354 5.27386 5.28419 5.28931 5.30615 5.31540 5.32161 5.32466 5.33299 5.34283 5.34655 5.36443 5.38236 5.38649 5.39435 5.40579 5.40923 5.41630 5.42142 5.43700 5.44226 5.45243 5.46294 5.46650 5.48456 5.49007 5.51585 5.54626 5.57626 5.58689 5.59298 5.59729 5.60144 5.61096 5.61415 5.61863 5.62950 5.63883 5.66229 5.66818 5.67014 5.68477 5.68720 5.70534 5.71762 5.74315 5.78458 5.79846 5.81482 5.84070 5.85964 5.86789 5.89119 5.90345 5.91232 5.95620 5.96366 5.99011 6.12945 6.41594 6.47617 6.50288 6.52296 6.55569 6.60759 6.65617 6.65956 6.66266 6.66705 6.68067 6.71923 6.73470 6.75295 6.76997 6.86197 6.87928 6.91206 6.94207 6.94653 6.97078 6.97892 6.98823 7.00224 7.01661 7.02272 7.03599 7.04051 7.05961 7.06971 7.08159 7.08788 7.09992 7.12053 7.12507 7.14580 7.15555 7.16761 7.24020 7.32687 7.36762 7.39408 7.42646 7.44745 7.65600 8.05226 8.07631 14.37270 14.37429 14.37892 14.38098 14.38360 14.38538 14.38889 14.38970 14.39255 14.39485 14.39677 14.40377 14.40623 14.40982 14.41465 14.42607 14.43763 14.44180 14.45145 14.45690 14.46449 14.46934 14.48344 14.49638 14.53023 14.59932 14.62863 14.66743 14.67238 14.67795 14.69846 14.70434 14.70958 14.71806 14.72790 14.74056 15.01319 15.06889 15.07647 15.07783 15.09074 15.09713 15.09955 15.10012 15.11404 16.00373 19.34267 19.35418 19.36942 19.37453 19.39360 19.40741 19.41669 19.43217 19.45449 19.48814 19.52572 19.56359 19.59070 19.63896 19.64644 50.01275 50.04037 50.04849 50.05972 50.06247 50.06753 50.07181 50.11060 50.19261 66.99596 67.06648 67.07947 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 1.322830 -0.509357 -0.539255 -0.521822 -1.003187 0.305845 0.479741 0.288871 0.403346 -0.934007 0.470684 -0.826867 0.416959 0.472298 0.391725 -0.774660 0.473798 -0.832433 0.372314 -0.742541 0.319394 -0.787464 0.445387 0.335438 -0.795724 0.500165 0.290630 -0.767587 0.398100 0.347380 -1.00000 4.8517 0.6908 -2.2807 5.4054 -110.1551 -119.6712 -104.6240 5.5262 6.8927 3.2298 1.3283 -8.1878 6.8594 5.5262 6.8927 3.2298 65.2948 -0.8996 -50.5561 28.4186 20.3171 62.6400 -23.7500 -30.1346 -9.4688 2.1853 -2401.8690 -1685.5321 -1000.5552 7.8930 213.5337 133.6529 18.5067 23.1633 41.7155 -781.5926 -657.8405 -468.0559 -32.5283 8.1320 18.4272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF49 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6409477 RMSD=5.763e-09 Dipole=0.1826178,1.9021948,0.9332024 Quadrupole=-6.264521,1.4420731,4.8224479,4.0037648,-2.4116607,-5.1760517 PG=C01 [X(B1F3H17O9)] 0 -0.9890180828 -1.9422005264 0.4329635518 0 -0.5179327499 -1.7674692347 -0.9087514641 0 -2.1785296983 -2.705079069 0.3952432161 0 -0.0053056428 -2.7013961875 1.143163437 0 -1.1852393097 -0.6355743828 1.0169990131 0 -1.5419227254 -0.6979988436 1.9117974843 0 0.3182709396 0.3470684559 1.1307882171 0 1.8699597036 3.8063217766 0.5928551437 0 2.1359993876 -0.438668617 -1.718307256 0 -2.3719437859 1.5312608147 -0.3285471012 0 -1.9748648018 2.3571041514 0.0227589899 0 1.6148383121 1.3187674324 -1.5739000864 0 1.4673487132 1.23396854 -0.6095786073 0 -1.9888602505 0.8034497114 0.2006751217 0 0.7255537232 1.1722126072 -1.9606752765 0 1.3026421496 3.5274996844 1.3224741951 0 1.3302922455 2.5463891417 1.3003736289 0 1.1913238224 0.7937454379 1.176765909 0 1.8326950036 0.0567877957 1.2480536499 0 2.2574675443 -1.4124350562 -1.675616424 0 1.3557496366 -1.7388308996 -1.5317486784 0 -0.9429258054 0.6118928025 -2.5045298403 0 -1.4925439363 1.0401891104 -1.8090999995 0 -0.8275459881 -0.2879647401 -2.1621523946 0 -1.324741524 3.9497513744 0.5753359145 0 -0.3775407998 3.8361902592 0.8183947693 0 -1.3178187142 4.5398671418 -0.1883986395 0 2.6612284011 -1.6105273476 1.1028240479 0 2.6724958358 -1.5701797165 0.1227409443 0 1.8350698934 -2.0842769703 1.2908794121