Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF53 water EM64L-G16RevC.01 17-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt=(maxcyc=300) freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5363,-.7542,.4869;.4633,.2466,1.4961;-.5687,-1.6483,.6819;.3903,-.1399,-.7792;1.7906,-1.4719,.5265;-2.12,-.9286,.4873;2.9742,-.746,.121;1.5674,1.2416,-1.3324;-4.472,-.1198,-2.1388;-1.8159,2.5208,.8187;3.7645,-.1407,-.2256;4.3075,-.6551,-.8452;-2.8905,-.3139,.4457;-3.1491,-.189,-.5422;3.3096,.628,-.7495;-2.5514,.585,.8269;-3.525,.0203,-2.0017;-3.088,-.6319,-2.5666;2.4468,1.6364,-1.4644;2.4222,2.4837,-.9992;-1.8592,1.7841,1.4438;-.9458,1.4567,1.5196;1.9278,-1.9198,1.3711; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5185671/Gau-22934.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5185671/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/6=300,18=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 1/6=300,18=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 1/6=300,18=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 basicity/ CONF53 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4232 1.4347 1.4147 1.4457 1.8576 1.7212 1.4465 0.9657 0.9866 1.0541 0.973 0.9671 0.9671 0.9713 1.0355 1.0288 1.0336 1.5215 1.5074 1.5157 0.9672 0.9669 0.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 107.598 108.9007 111.97 108.2284 110.8013 109.2474 120.3983 114.7213 116.9441 112.1797 111.2043 108.9475 105.2641 108.4219 108.2036 105.6725 109.3369 110.9759 105.187 110.8459 100.4644 105.5052 111.8821 111.1004 105.3388 101.2 158.4426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 4 1 1 22 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.8062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.654 179.7395 171.2234 171.7022 178.7599 179.7191 180.9435 181.5115 183.2699 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 10 16 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 21 21 2 2 2 3 3 3 5 5 5 5 5 5 22 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 22 6 6 6 7 23 7 23 7 23 21 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 2 2 -66.1127 50.9822 171.9025 63.4866 -54.0455 -173.8059 -70.0816 60.1128 169.7861 -60.0195 50.6378 -179.1679 40.4451 80.9997 -32.7578 -133.3479 -18.4087 96.195 -148.8657 -3.5713 106.5436 111.1248 -138.7603 129.8005 13.0477 -115.7405 127.5067 115.9588 5.5941 1.218 -109.1466 -125.9681 -10.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 676.8279589777 23 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= 298 RedAO= T EigKep= 2.25D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00113 0.00182 0.00209 0.00373 0.00511 0.00657 0.00940 0.01271 0.01641 0.01899 0.02311 0.02702 0.02893 0.03321 0.03458 0.03802 0.04144 0.04292 0.04775 0.05080 0.05796 0.06109 0.06386 0.06881 0.07395 0.07584 0.08770 0.08839 0.09325 0.09479 0.10254 0.10717 0.10948 0.11494 0.11784 0.12926 0.13509 0.14097 0.15392 0.15776 0.16214 0.16835 0.17971 0.22271 0.35899 0.36334 0.37614 0.39850 0.40512 0.41500 0.42200 0.45020 0.47863 0.52605 0.52698 0.53566 0.54001 0.54065 0.54199 0.55726 0.55993 0.71318 -3.60775730e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.69279 2.70843 2.67152 2.73306 3.54762 3.27578 2.72457 1.82519 1.86160 1.99277 1.83834 1.82791 1.82721 1.83415 1.95313 1.94653 1.95237 2.86310 2.86035 2.86696 1.82806 1.82721 1.84142 1.87744 1.89548 1.95971 1.89243 1.93605 1.90119 2.00657 1.98541 2.04200 1.96568 1.94037 1.90194 1.84424 1.89627 1.89447 1.83982 1.90831 1.93646 1.83738 1.94653 1.75911 1.84428 1.95122 1.93464 1.83912 1.75960 2.78397 2.88573 3.04419 3.16164 2.98209 3.01088 3.09920 3.12474 3.18383 3.16466 3.21771 -1.27195 0.77285 2.87634 1.16682 -0.87997 -2.96690 -1.24995 1.03045 2.93193 -1.07086 0.85025 3.13064 0.70481 1.48933 -0.49179 -2.28896 -0.26901 1.71090 -2.55233 -0.05626 1.87035 1.95036 -2.40621 2.15549 0.10460 -2.12559 2.10669 1.92979 0.00531 -0.08482 -2.00929 -2.08254 -0.06914 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 -0.00005 -0.00000 -0.00006 0.00000 -0.00005 0.00028 0.00004 0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00005 0.00005 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00006 0.00005 0.00005 0.00004 -0.00028 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 -0.00005 -0.00000 -0.00006 0.00000 -0.00005 0.00028 0.00004 0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00005 0.00005 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00006 0.00005 0.00005 0.00004 -0.00028 -0.00025 2.69279 2.70842 2.67153 2.73307 3.54764 3.27581 2.72457 1.82519 1.86159 1.99277 1.83834 1.82791 1.82721 1.83415 1.95314 1.94654 1.95237 2.86307 2.86033 2.86697 1.82806 1.82721 1.84142 1.87745 1.89549 1.95971 1.89243 1.93605 1.90118 2.00658 1.98540 2.04199 1.96567 1.94034 1.90192 1.84424 1.89626 1.89447 1.83983 1.90831 1.93644 1.83738 1.94647 1.75910 1.84428 1.95122 1.93467 1.83912 1.75960 2.78394 2.88574 3.04420 3.16163 2.98210 3.01088 3.09920 3.12476 3.18381 3.16466 3.21771 -1.27198 0.77282 2.87631 1.16678 -0.88001 -2.96693 -1.24994 1.03040 2.93193 -1.07092 0.85025 3.13059 0.70509 1.48936 -0.49176 -2.28900 -0.26906 1.71090 -2.55234 -0.05621 1.87039 1.95039 -2.40619 2.15547 0.10462 -2.12561 2.10673 1.92986 0.00537 -0.08476 -2.00925 -2.08282 -0.06940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000188 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.577830e-11 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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.425 1.4332 1.4137 1.4463 1.8773 1.7335 1.4418 0.9659 0.9851 1.0545 0.9728 0.9673 0.9669 0.9706 1.0336 1.0301 1.0332 1.5151 1.5136 1.5171 0.9674 0.9669 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 107.5696 108.6033 112.2831 108.4285 110.9275 108.9301 114.9682 113.7554 116.9978 112.625 111.1749 108.9729 105.6671 108.6482 108.545 105.4141 109.3379 110.9509 105.2742 111.5277 100.7896 105.6692 111.7965 110.8468 105.3738 100.8174 159.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 4 1 1 22 8 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4194 181.1488 170.8614 172.5108 177.5713 179.0346 182.4199 181.3214 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 10 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 21 2 2 2 3 3 3 5 5 5 5 5 5 22 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 6 6 6 7 23 7 23 7 23 21 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 2 -72.8772 44.281 164.8024 66.8537 -50.4183 -169.9908 -71.6166 59.0403 167.9874 -61.3556 48.7156 179.3726 40.3827 85.3321 -28.1775 -131.148 -15.4131 98.0274 -146.2376 -3.2234 107.1631 111.7476 -137.866 123.5008 5.993 -121.7876 120.7047 110.569 0.3045 -4.8595 -115.1241 -119.3208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210233480 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5363,-.7542,.4869;.4633,.2466,1.4961;-.5687,-1.6483,.6819;.3903,-.1399,-.7791;1.7906,-1.4719,.5265;-2.12,-.9286,.4873;2.9742,-.746,.121;1.5674,1.2416,-1.3324;-4.472,-.1198,-2.1388;-1.8159,2.5208,.8187;3.7645,-.1407,-.2256;4.3075,-.6551,-.8452;-2.8905,-.3139,.4457;-3.1491,-.189,-.5422;3.3097,.628,-.7495;-2.5514,.585,.8269;-3.525,.0203,-2.0017;-3.088,-.6319,-2.5666;2.4468,1.6364,-1.4644;2.4222,2.4837,-.9993;-1.8592,1.7841,1.4438;-.9458,1.4567,1.5196;1.9278,-1.9198,1.3711; 0.000000 1.423182 0.000000 1.434678 2.306161 0.000000 1.414716 2.308953 2.308572 0.000000 1.445681 2.378009 2.370956 2.332343 0.000000 2.661959 3.011970 1.721155 2.920164 3.948332 0.000000 2.465256 3.029979 3.698758 2.802505 1.446503 5.110597 0.000000 2.890741 3.195194 4.119705 1.897463 3.296794 4.649501 2.835853 0.000000 5.690226 6.140270 5.052528 5.048824 6.939140 3.616913 7.806653 6.243212 0.000000 4.045814 3.290221 4.353793 3.807890 5.388317 3.478574 5.839866 4.208365 4.772221 0.000000 3.362431 3.743322 4.676911 3.419344 2.496901 5.979697 1.054145 2.821906 8.455807 6.270217 0.000000 4.000843 4.590526 5.205382 3.951512 2.980586 6.569876 1.649113 3.367997 8.890401 7.095907 0.971304 0.000000 3.455203 3.558836 2.688398 3.506314 4.822909 0.986601 5.889573 5.045197 3.036128 3.054325 6.691077 7.320846 0.000000 3.867882 4.170590 3.207288 3.547681 5.214297 1.632793 6.184261 4.991650 2.074522 3.312475 6.921080 7.477343 1.028812 0.000000 3.336317 3.645545 4.719342 3.018821 2.888885 5.782195 1.660789 1.936947 7.939961 5.684512 1.035495 1.628299 6.384186 6.513551 0.000000 3.382771 3.106586 2.989996 3.429116 4.813986 1.610142 5.727362 4.696647 3.602847 2.070790 6.444078 7.167950 1.033562 1.682526 6.069558 0.000000 4.825585 5.309570 4.327286 4.104837 6.072383 3.011514 6.879834 5.279391 0.967057 4.138586 7.504498 7.946178 2.550238 1.521513 6.974925 3.044262 0.000000 4.740591 5.466986 4.234658 3.941461 5.837214 3.217295 6.632149 5.167743 1.536481 4.797679 7.257958 7.593185 3.035443 2.073134 6.768928 3.644795 0.967215 0.000000 3.629409 3.824919 4.948636 2.802526 3.749138 5.589611 2.909862 0.972952 7.169985 4.915839 2.535521 3.016086 5.994897 5.957926 1.507436 5.598018 6.209906 6.082244 0.000000 4.031103 3.881853 5.370800 3.325771 4.286521 5.872417 3.462784 1.544183 7.456985 4.611740 3.047604 3.664799 6.175699 6.196132 2.072125 5.628241 6.514791 6.521158 0.966899 0.000000 3.618995 2.785801 3.745301 3.701838 4.976346 2.888189 5.613652 4.443303 4.825568 0.967083 6.173997 7.015561 2.541871 3.082409 5.732746 1.515749 4.213894 4.840440 5.198155 4.978789 0.000000 2.855062 1.857557 3.238089 3.101381 4.129272 2.852067 4.708969 3.807344 5.320060 1.542881 5.271102 6.135919 2.840812 3.437186 4.893293 1.953931 4.595082 5.064379 4.521683 4.329243 0.973275 0.000000 2.019095 2.617948 2.604041 3.186724 0.965730 4.260050 2.008863 4.175318 7.517691 5.834321 3.014709 3.489203 5.162510 5.694855 3.591362 5.160794 6.698652 6.505473 4.577739 5.025349 5.297699 4.436284 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5401,-.8213,-.2718;.4579,-.9884,1.1391;-.545,-1.5532,-.8593;.3691,.5484,-.5818;1.8086,-1.274,-.7972;-2.1121,-.9841,-.4316;2.9735,-.4806,-.4717;1.5131,1.8656,.1642;-4.5064,1.5255,-1.4567;-1.8723,.9118,2.475;3.7482,.1836,-.2074;4.2947,.3586,-.991;-2.8949,-.5843,.0164;-3.1661,.2608,-.504;3.273,1.0629,.0632;-2.5696,-.3155,.9599;-3.561,1.5248,-1.2533;-3.1171,1.5691,-2.1115;2.3832,2.2326,.3985;2.3468,2.3963,1.3508;-1.8947,-.0368,2.2882;-.9743,-.2815,2.0875;1.9633,-2.2106,-.6198; 1.1516635 0.4706363 0.4463488 -24.65875 -24.65598 -24.65342 -19.19701 -19.19381 -19.15703 -19.15292 -19.15076 -19.13926 -6.86890 -1.21096 -1.16849 -1.16554 -1.09807 -1.09666 -1.04377 -1.04008 -1.03673 -1.02528 -0.59964 -0.59594 -0.58982 -0.58224 -0.58141 -0.55856 -0.55584 -0.55413 -0.53859 -0.51204 -0.50750 -0.45819 -0.44872 -0.43998 -0.42684 -0.42600 -0.41973 -0.41103 -0.40841 -0.40226 -0.39763 -0.38259 -0.37553 -0.35573 -0.35219 -0.34748 -0.34065 -0.01052 0.01064 0.01985 0.02691 0.05720 0.06667 0.07390 0.09655 0.11242 0.11612 0.12057 0.12604 0.13054 0.13744 0.14596 0.14988 0.15807 0.15949 0.16635 0.17131 0.17672 0.18489 0.18627 0.18954 0.20146 0.20645 0.21234 0.21510 0.22473 0.23654 0.24426 0.24929 0.25252 0.26425 0.26938 0.27323 0.27663 0.27894 0.28585 0.29002 0.30622 0.30762 0.32244 0.33130 0.33724 0.34387 0.35041 0.37166 0.38449 0.39989 0.41118 0.43252 0.46227 0.46417 0.47800 0.48443 0.48751 0.50022 0.50655 0.50954 0.51121 0.52181 0.52855 0.53594 0.54545 0.55873 0.57654 0.58791 0.60989 0.62182 0.64178 0.65479 0.67447 0.74160 0.90145 0.91486 0.91912 0.92856 0.93812 0.94525 0.95953 0.97605 0.98245 0.99287 1.00352 1.02077 1.02643 1.03670 1.04229 1.05822 1.07695 1.08282 1.09169 1.16194 1.18084 1.18403 1.20916 1.22774 1.24593 1.25818 1.26613 1.27500 1.29954 1.31980 1.34164 1.35184 1.36208 1.36688 1.37581 1.38959 1.40252 1.41285 1.42178 1.43644 1.44558 1.45744 1.46098 1.48565 1.49156 1.51782 1.54513 1.56838 1.57740 1.59120 1.60123 1.62706 1.64270 1.64578 1.66952 1.71961 1.73936 1.76115 1.79297 1.81623 1.84438 1.85355 1.90450 1.93771 1.96425 1.97590 1.99354 2.00486 2.01934 2.04533 2.05145 2.10656 2.16635 2.18198 2.19167 2.21249 2.25322 2.27432 2.29632 2.36118 2.38458 2.40748 2.45244 2.55655 2.56452 2.56794 2.62013 2.63208 2.65376 2.68225 2.70376 2.71121 2.74719 2.75718 2.80707 2.83227 3.09662 3.10558 3.11782 3.12246 3.13055 3.14940 3.18169 3.19312 3.20925 3.25142 3.25494 3.28066 3.28317 3.29132 3.31148 3.31842 3.47690 3.49654 3.51164 3.65470 3.67595 3.68311 3.76644 3.79029 3.80067 3.81221 3.81434 3.82369 3.82997 3.84544 3.85305 3.85657 3.86277 3.87524 3.88693 3.89860 3.91325 3.94337 3.95462 4.08322 4.20893 4.21888 4.35703 4.63921 4.64616 4.94683 4.95650 4.96301 5.00683 5.08991 5.11289 5.26186 5.33043 5.34895 5.37619 5.51496 5.58129 5.59612 5.60439 5.65436 5.67261 5.74217 5.76390 6.28283 6.32643 6.37313 6.41784 6.45259 6.50184 6.57682 6.59146 6.62551 14.52703 49.83224 49.83457 49.86784 49.88049 49.89403 49.92760 66.81962 66.82963 66.84573 1-A. 0.4060 4.6897 -1.8879 5.0717 4.5208 -53.3682 -48.2928 -10.2427 8.0883 4.5581 36.9009 -20.9881 -15.9128 -10.2427 8.0883 4.5581 -9.0411 -12.9441 -14.6873 7.9674 52.6478 -89.2850 -16.2780 39.3078 7.6973 21.4405 -847.0389 -555.8794 -411.5281 -155.0347 92.8394 -55.3094 31.0951 90.2163 10.8000 -354.5321 -239.2618 -123.5402 -40.6098 38.4814 -43.5383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; 0.000000 1.424965 0.000000 1.433238 2.306013 0.000000 1.413709 2.305297 2.309498 0.000000 1.446274 2.384354 2.372060 2.327420 0.000000 2.657205 3.038179 1.733467 2.872753 3.946647 0.000000 2.462443 3.048923 3.692279 2.778886 1.441781 5.090015 0.000000 2.906814 3.165890 4.142059 1.931147 3.324362 4.613029 2.846429 0.000000 5.725183 6.247811 5.053079 5.084177 6.931309 3.604329 7.792287 6.337268 0.000000 3.916434 3.291990 4.298964 3.503318 5.249512 3.457239 5.641326 3.761961 4.835045 0.000000 3.363562 3.765262 4.673381 3.400873 2.493337 5.957364 1.054529 2.828431 8.454694 6.041786 0.000000 3.995278 4.607303 5.193381 3.919550 2.979913 6.525001 1.649124 3.381086 8.831846 6.818914 0.970590 0.000000 3.437124 3.587212 2.697499 3.419477 4.807983 0.985115 5.847603 4.951202 3.024868 3.054094 6.642437 7.242595 0.000000 3.877574 4.247324 3.219364 3.507219 5.200769 1.636135 6.148364 4.966664 2.068620 3.323749 6.884818 7.397042 1.030058 0.000000 3.346789 3.658535 4.727915 3.018500 2.897333 5.760347 1.664007 1.946471 7.978554 5.396150 1.033553 1.628438 6.326420 6.487176 0.000000 3.332675 3.131324 2.988028 3.261781 4.774271 1.605891 5.650778 4.492168 3.608489 2.068986 6.353036 7.043482 1.033151 1.683217 5.948681 0.000000 4.888237 5.442420 4.365786 4.154210 6.092369 3.026679 6.884288 5.372628 0.967289 4.143529 7.516194 7.900614 2.544508 1.515088 7.019167 3.031376 0.000000 4.806043 5.592233 4.287288 4.005490 5.849800 3.254307 6.619324 5.279691 1.537679 4.742466 7.248886 7.525085 3.049393 2.075314 6.801164 3.626138 0.967365 0.000000 3.644200 3.813784 4.966497 2.824174 3.767762 5.559125 2.916549 0.972809 7.261624 4.512858 2.539218 3.024565 5.912816 5.936788 1.513635 5.419341 6.296817 6.174560 0.000000 4.063575 3.888648 5.407699 3.378034 4.306412 5.883578 3.471315 1.545761 7.636931 4.289996 3.050450 3.669372 6.146450 6.246747 2.076748 5.509931 6.687817 6.692093 0.966915 0.000000 3.552009 2.810878 3.744162 3.478664 4.927096 2.889931 5.516944 4.108665 4.856309 0.966919 6.051340 6.860067 2.543258 3.093129 5.549399 1.517131 4.215338 4.816534 4.903942 4.737149 0.000000 2.795223 1.877320 3.227515 2.923519 4.090582 2.849576 4.642084 3.543149 5.383343 1.544035 5.189298 6.030984 2.839483 3.470170 4.762250 1.950929 4.651210 5.097118 4.301281 4.154112 0.974436 0.000000 2.024681 2.623897 2.621162 3.185836 0.965850 4.294267 2.004399 4.187001 7.527270 5.776689 3.004696 3.489516 5.194332 5.718048 3.586942 5.185228 6.740458 6.536732 4.579889 5.022290 5.326390 4.457125 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5394,-.8982,-.0743;.5279,-.8054,1.3476;-.5519,-1.7428,-.4615;.3196,.3906,-.6121;1.7937,-1.4102,-.5803;-2.1121,-1.0622,-.1339;2.9373,-.5357,-.5012;1.457,1.8599,-.0861;-4.6036,.9992,-1.7259;-1.6316,1.58,2.0433;3.708,.1785,-.412;4.1828,.2375,-1.2564;-2.866,-.5345,.2178;-3.1759,.1217,-.5132;3.2341,1.08,-.2356;-2.4802,-.0018,1.0146;-3.6628,1.1244,-1.5393;-3.2165,1.0073,-2.3896;2.3334,2.2729,.0025;2.3841,2.5843,.9164;-1.7416,.6291,2.1799;-.8531,.2467,2.062;2.002,-2.2887,-.2372; 1.1484186 0.4750970 0.4495055 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= 307 305 307 307 307 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 1.59731965e-01 1.84506868e+00 -7.42771502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000544904 -0.000707427 -0.000252188 0.000214225 0.000575294 -0.000194055 -0.000112420 0.000357264 -0.000144822 0.000070475 -0.000307095 0.000576182 -0.000005736 0.000065860 -0.000407327 -0.000263277 0.000486825 -0.000027854 0.000241635 0.000295429 -0.000624557 -0.000339370 -0.000157490 0.000280078 -0.000263981 0.000159308 0.000005725 -0.000429211 -0.000162564 0.000165032 -0.000109340 -0.000449394 0.000160750 -0.000311540 0.000103623 0.000312101 -0.000074714 -0.000356834 0.000380755 0.000010902 -0.000124113 -0.000174368 0.000300335 0.000179048 0.000124179 0.001098285 -0.000311702 -0.000362152 -0.000018762 0.000085102 0.000197366 0.000151278 -0.000164111 -0.000024117 0.000175786 0.000372646 -0.000308335 0.000175945 0.000018632 0.000058466 -0.001006830 0.000904706 -0.000196472 0.000717472 -0.000765769 0.000208777 0.000323749 -0.000097238 0.000246836 0.001098285 0.000368325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017341473969 -784.017341626120 -0.000000152152 -784.017341626271 -0.000000000151 -784.017341628107 -0.000000001836 -784.017341628135 -0.000000000028 -784.017341628 5 7.814053545013e+02 -3.201949380991e+03 9.582937395217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT21361.700S Mon Jul 17 09:31:48 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 B F F F O H H H H H O H O H H H O H O H O H H 0.985032 -0.459799 -0.458089 -0.442834 -0.763710 0.376902 0.561167 0.341126 0.349362 0.326247 -0.595259 0.371350 -0.625283 0.560907 0.531450 0.524242 -0.652216 0.342719 -0.641592 0.335648 -0.629268 0.333260 0.328639 1.00000 -24.65842 -24.65494 -24.65286 -19.19683 -19.19375 -19.15736 -19.15313 -19.15110 -19.13920 -6.86835 -1.21042 -1.16801 -1.16447 -1.09809 -1.09676 -1.04396 -1.03999 -1.03675 -1.02505 -0.59940 -0.59597 -0.58998 -0.58223 -0.58172 -0.55803 -0.55624 -0.55386 -0.53884 -0.51188 -0.50674 -0.45762 -0.44874 -0.43942 -0.42707 -0.42536 -0.41880 -0.41066 -0.40801 -0.40163 -0.39712 -0.38195 -0.37555 -0.35605 -0.35221 -0.34764 -0.34070 -0.01086 0.01096 0.01902 0.02732 0.05746 0.06775 0.07303 0.09577 0.11373 0.11578 0.12024 0.12301 0.13106 0.13824 0.14611 0.14838 0.15972 0.16122 0.16508 0.16921 0.17820 0.18476 0.18594 0.18830 0.20172 0.20748 0.21249 0.21497 0.22563 0.23742 0.24580 0.25078 0.25294 0.26208 0.27029 0.27436 0.27675 0.28057 0.28725 0.28937 0.30661 0.30762 0.32224 0.32989 0.33494 0.34199 0.34773 0.36781 0.38530 0.40439 0.41368 0.43423 0.44812 0.46352 0.47560 0.48284 0.48790 0.50140 0.50788 0.51019 0.51532 0.52151 0.52898 0.53329 0.54809 0.56066 0.57385 0.58099 0.60564 0.62370 0.64540 0.65670 0.67422 0.74099 0.90194 0.91375 0.91846 0.92815 0.93997 0.94201 0.96013 0.97712 0.98098 0.99416 1.00269 1.01487 1.02286 1.03727 1.04512 1.06341 1.06823 1.08443 1.09224 1.16063 1.17759 1.18381 1.21221 1.23238 1.24551 1.25715 1.26331 1.27337 1.29689 1.32159 1.33841 1.35438 1.36361 1.36706 1.38051 1.39296 1.40442 1.41592 1.42334 1.43387 1.44700 1.45665 1.45976 1.48756 1.49380 1.51446 1.54840 1.56490 1.58189 1.60276 1.60547 1.62561 1.64298 1.65414 1.66815 1.72516 1.73882 1.75717 1.79488 1.81661 1.85056 1.85616 1.90863 1.94453 1.96425 1.97685 1.98945 2.00422 2.02391 2.04584 2.05508 2.10181 2.15895 2.17744 2.18904 2.21023 2.25646 2.27476 2.29383 2.36407 2.38436 2.40429 2.44234 2.55297 2.56368 2.56614 2.61509 2.63925 2.65530 2.68418 2.70303 2.71329 2.74812 2.75926 2.80443 2.83199 3.09845 3.10654 3.11768 3.12177 3.12994 3.14664 3.18469 3.19092 3.21474 3.25196 3.25564 3.27895 3.28272 3.29042 3.31208 3.31962 3.48150 3.49766 3.51095 3.65323 3.67479 3.68397 3.76761 3.79217 3.80004 3.81263 3.81595 3.82783 3.83248 3.84643 3.85482 3.85778 3.86131 3.87356 3.88500 3.89545 3.91002 3.94181 3.95419 4.08550 4.20977 4.22136 4.35726 4.63691 4.64770 4.94565 4.95744 4.96726 5.00712 5.08722 5.11245 5.25899 5.32920 5.34927 5.37656 5.51671 5.58046 5.59354 5.60115 5.65368 5.67153 5.74738 5.77068 6.28294 6.33354 6.37551 6.42491 6.45315 6.50623 6.57534 6.57952 6.61671 14.52761 49.83269 49.83501 49.86848 49.87957 49.89516 49.92449 66.82095 66.83340 66.84569 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 B F F F O H H H H H O H O H H H O H O H O H H 0.960330 -0.450003 -0.453354 -0.432438 -0.772333 0.380462 0.567625 0.339812 0.349042 0.323285 -0.597114 0.372006 -0.641855 0.571610 0.530057 0.531335 -0.653459 0.343861 -0.639218 0.335286 -0.630127 0.334861 0.330326 1.00000 2.27789972e-01 1.61971434e+00 -1.35865545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5790 4.1169 -3.4534 5.4046 3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995 36.4879 -19.0347 -17.4532 -5.4163 10.0588 5.3995 -21.9455 -2.6517 -40.3668 18.7331 27.6707 -105.4811 -16.9841 23.7437 23.5878 14.6347 -847.4960 -527.6360 -415.1361 -78.7789 135.4417 -33.9201 54.8751 114.1777 -13.6903 -370.1920 -203.3959 -144.0602 -15.8194 25.1484 -16.7715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0173416 5.885E-9 1.236E-5 26.5834638,-9.8078132,-16.7756506,1.0730188,9.7607565,1.4045884 C01 [X(B1F3H13O6)] 0.2976973 0.4153158 -2.0640244 -0.000002518 0.000011233 0.000012245 0.000010794 0.000015368 -0.000000774 -0.000006937 0.000008855 0.000018677 0.000002349 -0.000009746 0.000007292 0.000016205 0.000005955 0.000016704 -0.000006787 0.000016540 0.000003170 -0.000013558 0.000000648 -0.000002052 -0.000010114 -0.000024268 -0.000009184 -0.000003871 -0.000011587 0.000010956 0.000001844 0.000010746 -0.000019058 0.000006710 -0.000011796 -0.000010877 -0.000002694 -0.000015561 0.000011325 -0.000000858 0.000022696 0.000004568 -0.000002359 -0.000010581 0.000005711 -0.000013252 -0.000016896 -0.000007285 0.000008009 0.000012103 0.000013706 -0.000002192 -0.000010833 0.000001646 -0.000002456 -0.000017608 0.000015851 0.000018793 -0.000007989 -0.000015191 0.000004757 -0.000010839 -0.000032317 -0.000002931 0.000010927 -0.000030496 0.000009482 0.000018565 -0.000003464 -0.000008416 0.000014067 0.000008848 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF53 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; Optimization basicity/ CONF53 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF53/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 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.425 1.4332 1.4137 1.4463 1.8773 1.7335 1.4418 0.9659 0.9851 1.0545 0.9728 0.9673 0.9669 0.9706 1.0336 1.0301 1.0332 1.5151 1.5136 1.5171 0.9674 0.9669 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 107.5696 108.6033 112.2831 108.4285 110.9275 108.9301 114.9682 113.7554 116.9978 112.625 111.1749 108.9729 105.6671 108.6482 108.545 105.4141 109.3379 110.9509 105.2742 111.5277 100.7896 105.6692 111.7965 110.8468 105.3738 100.8174 159.5096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 4 1 1 22 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.3403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4194 181.1488 170.8614 172.5108 177.5713 179.0346 182.4199 181.3214 184.3611 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 10 16 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 21 21 2 2 2 3 3 3 5 5 5 5 5 5 22 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 22 6 6 6 7 23 7 23 7 23 21 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 2 2 -72.8772 44.281 164.8024 66.8537 -50.4183 -169.9908 -71.6166 59.0403 167.9874 -61.3556 48.7156 179.3726 40.3827 85.3321 -28.1775 -131.148 -15.4131 98.0274 -146.2376 -3.2234 107.1631 111.7476 -137.866 123.5008 5.993 -121.7876 120.7047 110.569 0.3045 -4.8595 -115.1241 -119.3208 -3.9616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00015 0.00038 0.00094 0.00111 0.00204 0.00329 0.00450 0.00502 0.00621 0.00826 0.00961 0.01013 0.01144 0.01240 0.01466 0.01751 0.01871 0.02080 0.02133 0.02392 0.02665 0.02708 0.02904 0.03268 0.03414 0.03541 0.03699 0.04139 0.04185 0.04485 0.04691 0.05167 0.06241 0.06850 0.07129 0.07421 0.07690 0.07888 0.08456 0.08841 0.08894 0.09535 0.10177 0.14554 0.15096 0.23288 0.24112 0.26465 0.30571 0.33187 0.34592 0.35326 0.38226 0.44104 0.48595 0.49087 0.50861 0.52052 0.52131 0.52159 0.52165 0.52511 0.68809 Angle between quadratic step and forces= 79.70 degrees. 1 2 3 0.02027170 0.00016714 0.00000001 0.00009864 0.00000717 0.00000717 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.69279 2.70843 2.67152 2.73306 3.54762 3.27578 2.72457 1.82519 1.86160 1.99277 1.83834 1.82791 1.82721 1.83415 1.95313 1.94653 1.95237 2.86310 2.86035 2.86696 1.82806 1.82721 1.84142 1.87744 1.89548 1.95971 1.89243 1.93605 1.90119 2.00657 1.98541 2.04200 1.96568 1.94037 1.90194 1.84424 1.89627 1.89447 1.83982 1.90831 1.93646 1.83738 1.94653 1.75911 1.84428 1.95122 1.93464 1.83912 1.75960 2.78397 2.88573 3.04419 3.16164 2.98209 3.01088 3.09920 3.12474 3.18383 3.16466 3.21771 -1.27195 0.77285 2.87634 1.16682 -0.87997 -2.96690 -1.24995 1.03045 2.93193 -1.07086 0.85025 3.13064 0.70481 1.48933 -0.49179 -2.28896 -0.26901 1.71090 -2.55233 -0.05626 1.87035 1.95036 -2.40621 2.15549 0.10460 -2.12559 2.10669 1.92979 0.00531 -0.08482 -2.00929 -2.08254 -0.06914 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 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 0.00023 -0.00026 -0.00012 -0.00001 -0.00667 0.00489 -0.00219 -0.00008 -0.00028 0.00036 -0.00006 -0.00000 -0.00003 -0.00006 -0.00033 -0.00000 0.00063 0.00001 0.00054 -0.00273 -0.00003 0.00001 0.00017 -0.00007 0.00036 0.00006 -0.00003 -0.00032 0.00001 -0.00112 0.00431 0.00473 0.00057 0.00213 -0.00015 0.00029 0.00035 0.00076 -0.00041 -0.00089 -0.00034 0.00013 0.00083 -0.00050 0.00023 0.00065 0.00099 0.00027 0.00046 0.00683 -0.00846 0.00195 0.00200 -0.00114 0.00114 0.00381 0.00239 0.00247 -0.00174 0.00011 0.01096 0.01108 0.01138 0.00889 0.00852 0.00872 -0.01350 -0.00506 -0.01323 -0.00479 -0.01301 -0.00457 -0.01091 -0.01412 -0.01176 -0.00007 0.00042 -0.00842 -0.00794 0.00899 0.00904 0.00923 0.00928 0.00797 0.00713 0.00785 0.00701 0.00757 0.00642 0.00702 0.00586 -0.00399 -0.00263 0.00022 -0.00027 -0.00012 -0.00001 -0.00667 0.00489 -0.00219 -0.00008 -0.00028 0.00036 -0.00006 -0.00000 -0.00003 -0.00006 -0.00033 -0.00000 0.00064 0.00001 0.00054 -0.00273 -0.00003 0.00001 0.00017 -0.00008 0.00036 0.00007 -0.00003 -0.00031 0.00001 -0.00115 0.00427 0.00471 0.00054 0.00212 -0.00015 0.00029 0.00035 0.00076 -0.00041 -0.00088 -0.00033 0.00013 0.00084 -0.00050 0.00023 0.00065 0.00099 0.00027 0.00046 0.00681 -0.00847 0.00195 0.00200 -0.00114 0.00113 0.00381 0.00239 0.00247 -0.00174 0.00011 0.01098 0.01109 0.01138 0.00888 0.00852 0.00872 -0.01350 -0.00506 -0.01323 -0.00479 -0.01301 -0.00457 -0.01091 -0.01413 -0.01175 -0.00006 0.00043 -0.00843 -0.00794 0.00899 0.00904 0.00923 0.00928 0.00797 0.00713 0.00785 0.00701 0.00757 0.00642 0.00701 0.00586 -0.00399 -0.00264 2.69302 2.70816 2.67140 2.73305 3.54095 3.28066 2.72238 1.82511 1.86132 1.99313 1.83829 1.82791 1.82718 1.83409 1.95281 1.94653 1.95301 2.86311 2.86090 2.86424 1.82802 1.82722 1.84158 1.87736 1.89584 1.95978 1.89240 1.93574 1.90120 2.00543 1.98968 2.04671 1.96622 1.94249 1.90179 1.84453 1.89662 1.89522 1.83941 1.90743 1.93612 1.83752 1.94736 1.75861 1.84451 1.95187 1.93563 1.83939 1.76005 2.79078 2.87726 3.04615 3.16365 2.98095 3.01201 3.10301 3.12713 3.18629 3.16291 3.21781 -1.26097 0.78394 2.88773 1.17570 -0.87144 -2.95818 -1.26345 1.02538 2.91871 -1.07564 0.83724 3.12607 0.69390 1.47520 -0.50354 -2.28902 -0.26858 1.70247 -2.56027 -0.04726 1.87939 1.95959 -2.39694 2.16346 0.11173 -2.11774 2.11371 1.93737 0.01173 -0.07780 -2.00343 -2.08653 -0.07178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.078009 0.020268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.555354e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 678.2424604104 23 23 23 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) -0.0211934685 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424965 0.000000 1.433238 2.306013 0.000000 1.413709 2.305297 2.309498 0.000000 1.446274 2.384354 2.372060 2.327420 0.000000 2.657205 3.038179 1.733467 2.872753 3.946647 0.000000 2.462443 3.048923 3.692279 2.778886 1.441781 5.090015 0.000000 2.906814 3.165890 4.142059 1.931147 3.324362 4.613029 2.846429 0.000000 5.725183 6.247811 5.053079 5.084177 6.931309 3.604329 7.792287 6.337268 0.000000 3.916434 3.291990 4.298964 3.503318 5.249512 3.457239 5.641326 3.761961 4.835045 0.000000 3.363562 3.765262 4.673381 3.400873 2.493337 5.957364 1.054529 2.828431 8.454694 6.041786 0.000000 3.995278 4.607303 5.193381 3.919550 2.979913 6.525001 1.649124 3.381086 8.831846 6.818914 0.970590 0.000000 3.437124 3.587212 2.697499 3.419477 4.807983 0.985115 5.847603 4.951202 3.024868 3.054094 6.642437 7.242595 0.000000 3.877574 4.247324 3.219364 3.507219 5.200769 1.636135 6.148364 4.966664 2.068620 3.323749 6.884818 7.397042 1.030058 0.000000 3.346789 3.658535 4.727915 3.018500 2.897333 5.760347 1.664007 1.946471 7.978554 5.396150 1.033553 1.628438 6.326420 6.487176 0.000000 3.332675 3.131324 2.988028 3.261781 4.774271 1.605891 5.650778 4.492168 3.608489 2.068986 6.353036 7.043482 1.033151 1.683217 5.948681 0.000000 4.888237 5.442420 4.365786 4.154210 6.092369 3.026679 6.884288 5.372628 0.967289 4.143529 7.516194 7.900614 2.544508 1.515088 7.019167 3.031376 0.000000 4.806043 5.592233 4.287288 4.005490 5.849800 3.254307 6.619324 5.279691 1.537679 4.742466 7.248886 7.525085 3.049393 2.075314 6.801164 3.626138 0.967365 0.000000 3.644200 3.813784 4.966497 2.824174 3.767762 5.559125 2.916549 0.972809 7.261624 4.512858 2.539218 3.024565 5.912816 5.936788 1.513635 5.419341 6.296817 6.174560 0.000000 4.063575 3.888648 5.407699 3.378034 4.306412 5.883578 3.471315 1.545761 7.636931 4.289996 3.050450 3.669372 6.146450 6.246747 2.076748 5.509931 6.687817 6.692093 0.966915 0.000000 3.552009 2.810878 3.744162 3.478664 4.927096 2.889931 5.516944 4.108665 4.856309 0.966919 6.051340 6.860067 2.543258 3.093129 5.549399 1.517131 4.215338 4.816534 4.903942 4.737149 0.000000 2.795223 1.877320 3.227515 2.923519 4.090582 2.849576 4.642084 3.543149 5.383343 1.544035 5.189298 6.030984 2.839483 3.470170 4.762250 1.950929 4.651210 5.097118 4.301281 4.154112 0.974436 0.000000 2.024681 2.623897 2.621162 3.185836 0.965850 4.294267 2.004399 4.187001 7.527270 5.776689 3.004696 3.489516 5.194332 5.718048 3.586942 5.185228 6.740458 6.536732 4.579889 5.022290 5.326390 4.457125 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5394,-.8982,-.0743;.5279,-.8054,1.3476;-.5519,-1.7428,-.4615;.3196,.3906,-.6121;1.7937,-1.4102,-.5803;-2.1121,-1.0622,-.1339;2.9373,-.5357,-.5012;1.457,1.8599,-.0861;-4.6036,.9992,-1.7259;-1.6316,1.58,2.0433;3.708,.1785,-.412;4.1828,.2375,-1.2564;-2.866,-.5345,.2178;-3.1759,.1217,-.5132;3.2341,1.08,-.2356;-2.4802,-.0018,1.0146;-3.6628,1.1244,-1.5393;-3.2165,1.0073,-2.3896;2.3334,2.2729,.0025;2.3841,2.5843,.9164;-1.7416,.6291,2.1799;-.8531,.2467,2.062;2.002,-2.2887,-.2372; 1.1484186 0.4750970 0.4495055 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= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017341628128 -784.017341628 1 7.814053516024e+02 -3.201949388353e+03 9.582937497826e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.83D+01 9.74D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.62D+00 1.38D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D-02 2.00D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.56D-05 8.21D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-07 2.99D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.21D-10 1.61D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-13 3.34D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.49D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.874 -0.950 79.671 0.576 1.776 75.436 75.755 -0.817 76.068 0.378 1.522 72.256 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2947.800S Mon Jul 17 09:38:01 2023 -24.65842 -24.65494 -24.65286 -19.19683 -19.19375 -19.15736 -19.15313 -19.15110 -19.13920 -6.86835 -1.21042 -1.16801 -1.16447 -1.09809 -1.09676 -1.04396 -1.03999 -1.03675 -1.02505 -0.59940 -0.59597 -0.58998 -0.58223 -0.58172 -0.55803 -0.55624 -0.55386 -0.53884 -0.51188 -0.50674 -0.45762 -0.44874 -0.43942 -0.42707 -0.42536 -0.41880 -0.41066 -0.40801 -0.40163 -0.39712 -0.38195 -0.37555 -0.35605 -0.35221 -0.34764 -0.34070 -0.01086 0.01096 0.01902 0.02732 0.05746 0.06775 0.07303 0.09577 0.11373 0.11578 0.12024 0.12301 0.13106 0.13824 0.14611 0.14838 0.15972 0.16122 0.16508 0.16921 0.17820 0.18476 0.18594 0.18830 0.20172 0.20748 0.21249 0.21497 0.22563 0.23742 0.24580 0.25078 0.25294 0.26208 0.27029 0.27436 0.27675 0.28057 0.28725 0.28937 0.30661 0.30762 0.32224 0.32989 0.33494 0.34199 0.34773 0.36781 0.38530 0.40439 0.41368 0.43423 0.44812 0.46352 0.47560 0.48284 0.48790 0.50140 0.50788 0.51019 0.51532 0.52151 0.52898 0.53329 0.54809 0.56066 0.57385 0.58099 0.60564 0.62370 0.64540 0.65670 0.67422 0.74099 0.90194 0.91375 0.91846 0.92815 0.93997 0.94201 0.96013 0.97712 0.98098 0.99416 1.00269 1.01487 1.02286 1.03727 1.04512 1.06341 1.06823 1.08443 1.09224 1.16063 1.17759 1.18381 1.21221 1.23238 1.24551 1.25715 1.26331 1.27337 1.29689 1.32159 1.33841 1.35438 1.36361 1.36706 1.38051 1.39296 1.40442 1.41592 1.42334 1.43387 1.44700 1.45665 1.45976 1.48756 1.49380 1.51446 1.54840 1.56490 1.58189 1.60276 1.60547 1.62561 1.64298 1.65414 1.66815 1.72516 1.73882 1.75717 1.79488 1.81661 1.85056 1.85616 1.90863 1.94453 1.96425 1.97685 1.98945 2.00422 2.02391 2.04584 2.05508 2.10181 2.15895 2.17744 2.18904 2.21023 2.25646 2.27476 2.29383 2.36407 2.38436 2.40429 2.44234 2.55297 2.56368 2.56614 2.61509 2.63925 2.65530 2.68418 2.70303 2.71329 2.74812 2.75926 2.80443 2.83199 3.09845 3.10654 3.11768 3.12177 3.12994 3.14664 3.18469 3.19093 3.21474 3.25196 3.25564 3.27895 3.28272 3.29042 3.31208 3.31962 3.48150 3.49766 3.51095 3.65323 3.67479 3.68397 3.76761 3.79217 3.80004 3.81263 3.81595 3.82783 3.83248 3.84643 3.85482 3.85778 3.86131 3.87356 3.88500 3.89545 3.91002 3.94181 3.95419 4.08550 4.20977 4.22136 4.35726 4.63691 4.64770 4.94565 4.95744 4.96726 5.00712 5.08722 5.11245 5.25899 5.32920 5.34927 5.37656 5.51671 5.58046 5.59354 5.60115 5.65368 5.67153 5.74738 5.77068 6.28294 6.33354 6.37551 6.42491 6.45315 6.50623 6.57534 6.57952 6.61671 14.52761 49.83269 49.83501 49.86848 49.87957 49.89516 49.92449 66.82095 66.83340 66.84569 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 B F F F O H H H H H O H O H H H O H O H O H H 0.960329 -0.450003 -0.453354 -0.432437 -0.772333 0.380462 0.567625 0.339813 0.349042 0.323285 -0.597113 0.372006 -0.641855 0.571610 0.530057 0.531335 -0.653459 0.343861 -0.639218 0.335286 -0.630127 0.334861 0.330326 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.960329 -0.450003 -0.453354 -0.432437 -0.442007 0.872575 0.841553 0.039444 0.035880 0.028020 1.00000 2.27790230e-01 1.61971460e+00 -1.35865621e+00 7.98741338e+01 -9.49563048e-01 7.96708958e+01 5.75732149e-01 1.77630047e+00 7.54359959e+01 -23.1973 -11.1634 -0.0005 0.0010 0.0014 18.9108 29.6705 31.0535 41.4303 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 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0173416 3.464E-9 1.236E-5 0.1722346 0.1908612 -783.8264804 -783.8255363 -783.8941868 26.5834675,-9.8078157,-16.7756517,1.0730187,9.7607585,1.4045914 C01 [X(B1F3H13O6)] 0.2976976 0.4153155 -2.0640251 2.5068174 -0.0924745 -0.0092195 -0.0906556 2.2611689 0.0457798 -0.1141007 0.042097 2.2100938 -0.7331976 0.1429362 0.0366307 0.1811432 -1.0226494 -0.3593986 0.0643798 -0.3545182 -0.9535569 -1.3666752 -0.2388258 0.0482272 -0.2483956 -0.8678954 0.0607836 0.0584267 0.0677685 -0.5823431 -0.6749226 -0.0040081 -0.0454163 -0.0357855 -0.8218226 0.3354297 -0.0059896 0.312453 -1.1016143 -1.6873165 0.0595986 0.1502639 0.0757337 -1.1188583 0.0753222 0.1557613 0.0587567 -0.7721407 0.8533812 -0.2011248 0.0450488 -0.2944612 0.5671615 -0.0708906 0.0659117 -0.0787764 0.3948318 1.2921593 0.5888375 -0.4439345 0.6369695 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; Gaussian 16 17-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF53 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 678.2424604104 23 23 23 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) -0.0211934685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424965 0.000000 1.433238 2.306013 0.000000 1.413709 2.305297 2.309498 0.000000 1.446274 2.384354 2.372060 2.327420 0.000000 2.657205 3.038179 1.733467 2.872753 3.946647 0.000000 2.462443 3.048923 3.692279 2.778886 1.441781 5.090015 0.000000 2.906814 3.165890 4.142059 1.931147 3.324362 4.613029 2.846429 0.000000 5.725183 6.247811 5.053079 5.084177 6.931309 3.604329 7.792287 6.337268 0.000000 3.916434 3.291990 4.298964 3.503318 5.249512 3.457239 5.641326 3.761961 4.835045 0.000000 3.363562 3.765262 4.673381 3.400873 2.493337 5.957364 1.054529 2.828431 8.454694 6.041786 0.000000 3.995278 4.607303 5.193381 3.919550 2.979913 6.525001 1.649124 3.381086 8.831846 6.818914 0.970590 0.000000 3.437124 3.587212 2.697499 3.419477 4.807983 0.985115 5.847603 4.951202 3.024868 3.054094 6.642437 7.242595 0.000000 3.877574 4.247324 3.219364 3.507219 5.200769 1.636135 6.148364 4.966664 2.068620 3.323749 6.884818 7.397042 1.030058 0.000000 3.346789 3.658535 4.727915 3.018500 2.897333 5.760347 1.664007 1.946471 7.978554 5.396150 1.033553 1.628438 6.326420 6.487176 0.000000 3.332675 3.131324 2.988028 3.261781 4.774271 1.605891 5.650778 4.492168 3.608489 2.068986 6.353036 7.043482 1.033151 1.683217 5.948681 0.000000 4.888237 5.442420 4.365786 4.154210 6.092369 3.026679 6.884288 5.372628 0.967289 4.143529 7.516194 7.900614 2.544508 1.515088 7.019167 3.031376 0.000000 4.806043 5.592233 4.287288 4.005490 5.849800 3.254307 6.619324 5.279691 1.537679 4.742466 7.248886 7.525085 3.049393 2.075314 6.801164 3.626138 0.967365 0.000000 3.644200 3.813784 4.966497 2.824174 3.767762 5.559125 2.916549 0.972809 7.261624 4.512858 2.539218 3.024565 5.912816 5.936788 1.513635 5.419341 6.296817 6.174560 0.000000 4.063575 3.888648 5.407699 3.378034 4.306412 5.883578 3.471315 1.545761 7.636931 4.289996 3.050450 3.669372 6.146450 6.246747 2.076748 5.509931 6.687817 6.692093 0.966915 0.000000 3.552009 2.810878 3.744162 3.478664 4.927096 2.889931 5.516944 4.108665 4.856309 0.966919 6.051340 6.860067 2.543258 3.093129 5.549399 1.517131 4.215338 4.816534 4.903942 4.737149 0.000000 2.795223 1.877320 3.227515 2.923519 4.090582 2.849576 4.642084 3.543149 5.383343 1.544035 5.189298 6.030984 2.839483 3.470170 4.762250 1.950929 4.651210 5.097118 4.301281 4.154112 0.974436 0.000000 2.024681 2.623897 2.621162 3.185836 0.965850 4.294267 2.004399 4.187001 7.527270 5.776689 3.004696 3.489516 5.194332 5.718048 3.586942 5.185228 6.740458 6.536732 4.579889 5.022290 5.326390 4.457125 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5394,-.8982,-.0743;.5279,-.8054,1.3476;-.5519,-1.7428,-.4615;.3196,.3906,-.6121;1.7937,-1.4102,-.5803;-2.1121,-1.0622,-.1339;2.9373,-.5357,-.5012;1.457,1.8599,-.0861;-4.6036,.9992,-1.7259;-1.6316,1.58,2.0433;3.708,.1785,-.412;4.1828,.2375,-1.2564;-2.866,-.5345,.2178;-3.1759,.1217,-.5132;3.2341,1.08,-.2356;-2.4802,-.0018,1.0146;-3.6628,1.1244,-1.5393;-3.2165,1.0073,-2.3896;2.3334,2.2729,.0025;2.3841,2.5843,.9164;-1.7416,.6291,2.1799;-.8531,.2467,2.062;2.002,-2.2887,-.2372; 1.1484186 0.4750970 0.4495055 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= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017341628107 -784.017341628 1 7.814053549501e+02 -3.201949387496e+03 9.582937455776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT54S Mon Jul 17 09:38:08 2023 -24.65842 -24.65494 -24.65286 -19.19683 -19.19375 -19.15736 -19.15313 -19.15110 -19.13920 -6.86835 -1.21042 -1.16801 -1.16447 -1.09809 -1.09676 -1.04396 -1.03999 -1.03675 -1.02505 -0.59940 -0.59597 -0.58998 -0.58223 -0.58172 -0.55803 -0.55624 -0.55386 -0.53884 -0.51188 -0.50674 -0.45762 -0.44874 -0.43942 -0.42707 -0.42536 -0.41880 -0.41066 -0.40801 -0.40163 -0.39712 -0.38195 -0.37555 -0.35605 -0.35221 -0.34764 -0.34070 -0.01086 0.01096 0.01902 0.02732 0.05746 0.06775 0.07303 0.09577 0.11373 0.11578 0.12024 0.12301 0.13106 0.13824 0.14611 0.14838 0.15972 0.16122 0.16508 0.16921 0.17820 0.18476 0.18594 0.18830 0.20172 0.20748 0.21249 0.21497 0.22563 0.23742 0.24580 0.25078 0.25294 0.26208 0.27029 0.27436 0.27675 0.28057 0.28725 0.28937 0.30661 0.30762 0.32224 0.32989 0.33494 0.34199 0.34773 0.36781 0.38530 0.40439 0.41368 0.43423 0.44812 0.46352 0.47560 0.48284 0.48790 0.50140 0.50788 0.51019 0.51532 0.52151 0.52898 0.53329 0.54809 0.56066 0.57385 0.58099 0.60564 0.62370 0.64540 0.65670 0.67422 0.74099 0.90194 0.91375 0.91846 0.92815 0.93997 0.94201 0.96013 0.97712 0.98098 0.99416 1.00269 1.01487 1.02286 1.03727 1.04512 1.06341 1.06823 1.08443 1.09224 1.16063 1.17759 1.18381 1.21221 1.23238 1.24551 1.25715 1.26331 1.27337 1.29689 1.32159 1.33841 1.35438 1.36361 1.36706 1.38051 1.39296 1.40442 1.41592 1.42334 1.43387 1.44700 1.45665 1.45976 1.48756 1.49380 1.51446 1.54840 1.56490 1.58189 1.60276 1.60547 1.62561 1.64298 1.65414 1.66815 1.72516 1.73882 1.75717 1.79488 1.81661 1.85056 1.85616 1.90863 1.94453 1.96425 1.97685 1.98945 2.00422 2.02391 2.04584 2.05508 2.10181 2.15895 2.17744 2.18904 2.21023 2.25646 2.27476 2.29383 2.36407 2.38436 2.40429 2.44234 2.55297 2.56368 2.56614 2.61509 2.63925 2.65530 2.68418 2.70303 2.71329 2.74812 2.75926 2.80443 2.83199 3.09845 3.10654 3.11768 3.12177 3.12994 3.14664 3.18469 3.19092 3.21474 3.25196 3.25564 3.27895 3.28272 3.29042 3.31208 3.31962 3.48150 3.49766 3.51095 3.65323 3.67479 3.68397 3.76761 3.79217 3.80004 3.81263 3.81595 3.82783 3.83248 3.84643 3.85482 3.85778 3.86131 3.87356 3.88500 3.89545 3.91002 3.94181 3.95419 4.08550 4.20977 4.22136 4.35726 4.63691 4.64770 4.94565 4.95744 4.96726 5.00712 5.08722 5.11245 5.25899 5.32920 5.34927 5.37656 5.51671 5.58046 5.59354 5.60115 5.65368 5.67153 5.74738 5.77068 6.28294 6.33354 6.37551 6.42491 6.45315 6.50623 6.57534 6.57952 6.61671 14.52761 49.83269 49.83501 49.86848 49.87957 49.89516 49.92449 66.82095 66.83340 66.84569 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 B F F F O H H H H H O H O H H H O H O H O H H 0.960330 -0.450003 -0.453353 -0.432438 -0.772334 0.380462 0.567625 0.339813 0.349042 0.323285 -0.597114 0.372006 -0.641855 0.571610 0.530057 0.531335 -0.653459 0.343861 -0.639218 0.335286 -0.630127 0.334861 0.330326 1.00000 0.5790 4.1169 -3.4534 5.4046 3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995 36.4879 -19.0347 -17.4532 -5.4163 10.0588 5.3995 -21.9455 -2.6517 -40.3668 18.7331 27.6707 -105.4811 -16.9841 23.7437 23.5878 14.6346 -847.4961 -527.6360 -415.1361 -78.7789 135.4416 -33.9201 54.8751 114.1777 -13.6903 -370.1920 -203.3959 -144.0602 -15.8194 25.1484 -16.7715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 17-Jul-2023 0 Wavefunction basicity/CONF53 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173416 RMSD=4.652e-09 Dipole=0.2976971,0.415316,-2.0640239 Quadrupole=26.5834619,-9.8078131,-16.7756487,1.0730199,9.7607562,1.404587 PG=C01 [X(B1F3H13O6)] 0 0.525026206 -0.7712747857 0.5418562418 0 0.4907704036 0.1886115685 1.5944574516 0 -0.5825294312 -1.6609648295 0.7314438366 0 0.3514367818 -0.0974815421 -0.6887707525 0 1.7732923485 -1.5008000076 0.5053440724 0 -2.1285252062 -0.9076957156 0.5137480496 0 2.9394561942 -0.7805759504 0.058051798 0 1.5203034572 1.3664014241 -1.1579473806 0 -4.5319165093 -0.263226793 -2.0938483369 0 -1.6125403789 2.5101279853 0.5826063992 0 3.7283236525 -0.175279993 -0.2931419398 0 4.2196771749 -0.6612863224 -0.9746215317 0 -2.8733518235 -0.2676923247 0.4357698969 0 -3.1514660691 -0.2077109209 -0.554217332 0 3.2770493855 0.6442981722 -0.7323173549 0 -2.486989347 0.6414898899 0.7382801176 0 -3.5914181174 -0.059232033 -1.9963988459 0 -3.1335345791 -0.6861597106 -2.5735471467 0 2.4062343769 1.7347881337 -1.3184934408 0 2.4493859597 2.5478917821 -0.7970286682 0 -1.7518080528 1.8535886764 1.2786618279 0 -0.8725457256 1.471458035 1.4530174553 0 1.9504782991 -1.9753937388 1.3276775828 Gaussian 16 17-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF53 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 678.2424604104 23 23 23 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) -0.0211934685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424965 0.000000 1.433238 2.306013 0.000000 1.413709 2.305297 2.309498 0.000000 1.446274 2.384354 2.372060 2.327420 0.000000 2.657205 3.038179 1.733467 2.872753 3.946647 0.000000 2.462443 3.048923 3.692279 2.778886 1.441781 5.090015 0.000000 2.906814 3.165890 4.142059 1.931147 3.324362 4.613029 2.846429 0.000000 5.725183 6.247811 5.053079 5.084177 6.931309 3.604329 7.792287 6.337268 0.000000 3.916434 3.291990 4.298964 3.503318 5.249512 3.457239 5.641326 3.761961 4.835045 0.000000 3.363562 3.765262 4.673381 3.400873 2.493337 5.957364 1.054529 2.828431 8.454694 6.041786 0.000000 3.995278 4.607303 5.193381 3.919550 2.979913 6.525001 1.649124 3.381086 8.831846 6.818914 0.970590 0.000000 3.437124 3.587212 2.697499 3.419477 4.807983 0.985115 5.847603 4.951202 3.024868 3.054094 6.642437 7.242595 0.000000 3.877574 4.247324 3.219364 3.507219 5.200769 1.636135 6.148364 4.966664 2.068620 3.323749 6.884818 7.397042 1.030058 0.000000 3.346789 3.658535 4.727915 3.018500 2.897333 5.760347 1.664007 1.946471 7.978554 5.396150 1.033553 1.628438 6.326420 6.487176 0.000000 3.332675 3.131324 2.988028 3.261781 4.774271 1.605891 5.650778 4.492168 3.608489 2.068986 6.353036 7.043482 1.033151 1.683217 5.948681 0.000000 4.888237 5.442420 4.365786 4.154210 6.092369 3.026679 6.884288 5.372628 0.967289 4.143529 7.516194 7.900614 2.544508 1.515088 7.019167 3.031376 0.000000 4.806043 5.592233 4.287288 4.005490 5.849800 3.254307 6.619324 5.279691 1.537679 4.742466 7.248886 7.525085 3.049393 2.075314 6.801164 3.626138 0.967365 0.000000 3.644200 3.813784 4.966497 2.824174 3.767762 5.559125 2.916549 0.972809 7.261624 4.512858 2.539218 3.024565 5.912816 5.936788 1.513635 5.419341 6.296817 6.174560 0.000000 4.063575 3.888648 5.407699 3.378034 4.306412 5.883578 3.471315 1.545761 7.636931 4.289996 3.050450 3.669372 6.146450 6.246747 2.076748 5.509931 6.687817 6.692093 0.966915 0.000000 3.552009 2.810878 3.744162 3.478664 4.927096 2.889931 5.516944 4.108665 4.856309 0.966919 6.051340 6.860067 2.543258 3.093129 5.549399 1.517131 4.215338 4.816534 4.903942 4.737149 0.000000 2.795223 1.877320 3.227515 2.923519 4.090582 2.849576 4.642084 3.543149 5.383343 1.544035 5.189298 6.030984 2.839483 3.470170 4.762250 1.950929 4.651210 5.097118 4.301281 4.154112 0.974436 0.000000 2.024681 2.623897 2.621162 3.185836 0.965850 4.294267 2.004399 4.187001 7.527270 5.776689 3.004696 3.489516 5.194332 5.718048 3.586942 5.185228 6.740458 6.536732 4.579889 5.022290 5.326390 4.457125 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5394,-.8982,-.0743;.5279,-.8054,1.3476;-.5519,-1.7428,-.4615;.3196,.3906,-.6121;1.7937,-1.4102,-.5803;-2.1121,-1.0622,-.1339;2.9373,-.5357,-.5012;1.457,1.8599,-.0861;-4.6036,.9992,-1.7259;-1.6316,1.58,2.0433;3.708,.1785,-.412;4.1828,.2375,-1.2564;-2.866,-.5345,.2178;-3.1759,.1217,-.5132;3.2341,1.08,-.2356;-2.4802,-.0018,1.0146;-3.6628,1.1244,-1.5393;-3.2165,1.0073,-2.3896;2.3334,2.2729,.0025;2.3841,2.5843,.9164;-1.7416,.6291,2.1799;-.8531,.2467,2.062;2.002,-2.2887,-.2372; 1.1484186 0.4750970 0.4495055 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= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017341628107 -784.017341628 1 7.814053549501e+02 -3.201949387496e+03 9.582937455776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT904.500S Mon Jul 17 09:40:17 2023 -24.65842 -24.65494 -24.65286 -19.19683 -19.19375 -19.15736 -19.15313 -19.15110 -19.13920 -6.86835 -1.21042 -1.16801 -1.16447 -1.09809 -1.09676 -1.04396 -1.03999 -1.03675 -1.02505 -0.59940 -0.59597 -0.58998 -0.58223 -0.58172 -0.55803 -0.55624 -0.55386 -0.53884 -0.51188 -0.50674 -0.45762 -0.44874 -0.43942 -0.42707 -0.42536 -0.41880 -0.41066 -0.40801 -0.40163 -0.39712 -0.38195 -0.37555 -0.35605 -0.35221 -0.34764 -0.34070 -0.01086 0.01096 0.01902 0.02732 0.05746 0.06775 0.07303 0.09577 0.11373 0.11578 0.12024 0.12301 0.13106 0.13824 0.14611 0.14838 0.15972 0.16122 0.16508 0.16921 0.17820 0.18476 0.18594 0.18830 0.20172 0.20748 0.21249 0.21497 0.22563 0.23742 0.24580 0.25078 0.25294 0.26208 0.27029 0.27436 0.27675 0.28057 0.28725 0.28937 0.30661 0.30762 0.32224 0.32989 0.33494 0.34199 0.34773 0.36781 0.38530 0.40439 0.41368 0.43423 0.44812 0.46352 0.47560 0.48284 0.48790 0.50140 0.50788 0.51019 0.51532 0.52151 0.52898 0.53329 0.54809 0.56066 0.57385 0.58099 0.60564 0.62370 0.64540 0.65670 0.67422 0.74099 0.90194 0.91375 0.91846 0.92815 0.93997 0.94201 0.96013 0.97712 0.98098 0.99416 1.00269 1.01487 1.02286 1.03727 1.04512 1.06341 1.06823 1.08443 1.09224 1.16063 1.17759 1.18381 1.21221 1.23238 1.24551 1.25715 1.26331 1.27337 1.29689 1.32159 1.33841 1.35438 1.36361 1.36706 1.38051 1.39296 1.40442 1.41592 1.42334 1.43387 1.44700 1.45665 1.45976 1.48756 1.49380 1.51446 1.54840 1.56490 1.58189 1.60276 1.60547 1.62561 1.64298 1.65414 1.66815 1.72516 1.73882 1.75717 1.79488 1.81661 1.85056 1.85616 1.90863 1.94453 1.96425 1.97685 1.98945 2.00422 2.02391 2.04584 2.05508 2.10181 2.15895 2.17744 2.18904 2.21023 2.25646 2.27476 2.29383 2.36407 2.38436 2.40429 2.44234 2.55297 2.56368 2.56614 2.61509 2.63925 2.65530 2.68418 2.70303 2.71329 2.74812 2.75926 2.80443 2.83199 3.09845 3.10654 3.11768 3.12177 3.12994 3.14664 3.18469 3.19092 3.21474 3.25196 3.25564 3.27895 3.28272 3.29042 3.31208 3.31962 3.48150 3.49766 3.51095 3.65323 3.67479 3.68397 3.76761 3.79217 3.80004 3.81263 3.81595 3.82783 3.83248 3.84643 3.85482 3.85778 3.86131 3.87356 3.88500 3.89545 3.91002 3.94181 3.95419 4.08550 4.20977 4.22136 4.35726 4.63691 4.64770 4.94565 4.95744 4.96726 5.00712 5.08722 5.11245 5.25899 5.32920 5.34927 5.37656 5.51671 5.58046 5.59354 5.60115 5.65368 5.67153 5.74738 5.77068 6.28294 6.33354 6.37551 6.42491 6.45315 6.50623 6.57534 6.57952 6.61671 14.52761 49.83269 49.83501 49.86848 49.87957 49.89516 49.92449 66.82095 66.83340 66.84569 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 B F F F O H H H H H O H O H H H O H O H O H H 0.960330 -0.450003 -0.453353 -0.432438 -0.772334 0.380462 0.567625 0.339813 0.349042 0.323285 -0.597114 0.372006 -0.641855 0.571610 0.530057 0.531335 -0.653459 0.343861 -0.639218 0.335286 -0.630127 0.334861 0.330326 1.00000 0.5790 4.1169 -3.4534 5.4046 3.7276 -51.7950 -50.2135 -5.4163 10.0588 5.3995 36.4879 -19.0347 -17.4532 -5.4163 10.0588 5.3995 -21.9455 -2.6517 -40.3668 18.7331 27.6707 -105.4811 -16.9841 23.7437 23.5878 14.6346 -847.4961 -527.6360 -415.1361 -78.7789 135.4416 -33.9201 54.8751 114.1777 -13.6903 -370.1920 -203.3959 -144.0602 -15.8194 25.1484 -16.7715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 17-Jul-2023 0 Wavefunction basicity/ CONF53 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0173416 RMSD=4.652e-09 Dipole=0.2976971,0.415316,-2.0640239 Quadrupole=26.5834619,-9.8078131,-16.7756487,1.0730199,9.7607562,1.404587 PG=C01 [X(B1F3H13O6)] 0 0.525026206 -0.7712747857 0.5418562418 0 0.4907704036 0.1886115685 1.5944574516 0 -0.5825294312 -1.6609648295 0.7314438366 0 0.3514367818 -0.0974815421 -0.6887707525 0 1.7732923485 -1.5008000076 0.5053440724 0 -2.1285252062 -0.9076957156 0.5137480496 0 2.9394561942 -0.7805759504 0.058051798 0 1.5203034572 1.3664014241 -1.1579473806 0 -4.5319165093 -0.263226793 -2.0938483369 0 -1.6125403789 2.5101279853 0.5826063992 0 3.7283236525 -0.175279993 -0.2931419398 0 4.2196771749 -0.6612863224 -0.9746215317 0 -2.8733518235 -0.2676923247 0.4357698969 0 -3.1514660691 -0.2077109209 -0.554217332 0 3.2770493855 0.6442981722 -0.7323173549 0 -2.486989347 0.6414898899 0.7382801176 0 -3.5914181174 -0.059232033 -1.9963988459 0 -3.1335345791 -0.6861597106 -2.5735471467 0 2.4062343769 1.7347881337 -1.3184934408 0 2.4493859597 2.5478917821 -0.7970286682 0 -1.7518080528 1.8535886764 1.2786618279 0 -0.8725457256 1.471458035 1.4530174553 0 1.9504782991 -1.9753937388 1.3276775828 Gaussian 16 17-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.525,-.7713,.5419;.4908,.1886,1.5945;-.5825,-1.661,.7314;.3514,-.0975,-.6888;1.7733,-1.5008,.5053;-2.1285,-.9077,.5137;2.9395,-.7806,.0581;1.5203,1.3664,-1.1579;-4.5319,-.2632,-2.0938;-1.6125,2.5101,.5826;3.7283,-.1753,-.2931;4.2197,-.6613,-.9746;-2.8734,-.2677,.4358;-3.1515,-.2077,-.5542;3.277,.6443,-.7323;-2.487,.6415,.7383;-3.5914,-.0592,-1.9964;-3.1335,-.6862,-2.5735;2.4062,1.7348,-1.3185;2.4494,2.5479,-.797;-1.7518,1.8536,1.2787;-.8725,1.4715,1.453;1.9505,-1.9754,1.3277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF53 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 678.2424604104 23 23 23 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) -0.0211934685 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424965 0.000000 1.433238 2.306013 0.000000 1.413709 2.305297 2.309498 0.000000 1.446274 2.384354 2.372060 2.327420 0.000000 2.657205 3.038179 1.733467 2.872753 3.946647 0.000000 2.462443 3.048923 3.692279 2.778886 1.441781 5.090015 0.000000 2.906814 3.165890 4.142059 1.931147 3.324362 4.613029 2.846429 0.000000 5.725183 6.247811 5.053079 5.084177 6.931309 3.604329 7.792287 6.337268 0.000000 3.916434 3.291990 4.298964 3.503318 5.249512 3.457239 5.641326 3.761961 4.835045 0.000000 3.363562 3.765262 4.673381 3.400873 2.493337 5.957364 1.054529 2.828431 8.454694 6.041786 0.000000 3.995278 4.607303 5.193381 3.919550 2.979913 6.525001 1.649124 3.381086 8.831846 6.818914 0.970590 0.000000 3.437124 3.587212 2.697499 3.419477 4.807983 0.985115 5.847603 4.951202 3.024868 3.054094 6.642437 7.242595 0.000000 3.877574 4.247324 3.219364 3.507219 5.200769 1.636135 6.148364 4.966664 2.068620 3.323749 6.884818 7.397042 1.030058 0.000000 3.346789 3.658535 4.727915 3.018500 2.897333 5.760347 1.664007 1.946471 7.978554 5.396150 1.033553 1.628438 6.326420 6.487176 0.000000 3.332675 3.131324 2.988028 3.261781 4.774271 1.605891 5.650778 4.492168 3.608489 2.068986 6.353036 7.043482 1.033151 1.683217 5.948681 0.000000 4.888237 5.442420 4.365786 4.154210 6.092369 3.026679 6.884288 5.372628 0.967289 4.143529 7.516194 7.900614 2.544508 1.515088 7.019167 3.031376 0.000000 4.806043 5.592233 4.287288 4.005490 5.849800 3.254307 6.619324 5.279691 1.537679 4.742466 7.248886 7.525085 3.049393 2.075314 6.801164 3.626138 0.967365 0.000000 3.644200 3.813784 4.966497 2.824174 3.767762 5.559125 2.916549 0.972809 7.261624 4.512858 2.539218 3.024565 5.912816 5.936788 1.513635 5.419341 6.296817 6.174560 0.000000 4.063575 3.888648 5.407699 3.378034 4.306412 5.883578 3.471315 1.545761 7.636931 4.289996 3.050450 3.669372 6.146450 6.246747 2.076748 5.509931 6.687817 6.692093 0.966915 0.000000 3.552009 2.810878 3.744162 3.478664 4.927096 2.889931 5.516944 4.108665 4.856309 0.966919 6.051340 6.860067 2.543258 3.093129 5.549399 1.517131 4.215338 4.816534 4.903942 4.737149 0.000000 2.795223 1.877320 3.227515 2.923519 4.090582 2.849576 4.642084 3.543149 5.383343 1.544035 5.189298 6.030984 2.839483 3.470170 4.762250 1.950929 4.651210 5.097118 4.301281 4.154112 0.974436 0.000000 2.024681 2.623897 2.621162 3.185836 0.965850 4.294267 2.004399 4.187001 7.527270 5.776689 3.004696 3.489516 5.194332 5.718048 3.586942 5.185228 6.740458 6.536732 4.579889 5.022290 5.326390 4.457125 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5394,-.8982,-.0743;.5279,-.8054,1.3476;-.5519,-1.7428,-.4615;.3196,.3906,-.6121;1.7937,-1.4102,-.5803;-2.1121,-1.0622,-.1339;2.9373,-.5357,-.5012;1.457,1.8599,-.0861;-4.6036,.9992,-1.7259;-1.6316,1.58,2.0433;3.708,.1785,-.412;4.1828,.2375,-1.2564;-2.866,-.5345,.2178;-3.1759,.1217,-.5132;3.2341,1.08,-.2356;-2.4802,-.0018,1.0146;-3.6628,1.1244,-1.5393;-3.2165,1.0073,-2.3896;2.3334,2.2729,.0025;2.3841,2.5843,.9164;-1.7416,.6291,2.1799;-.8531,.2467,2.062;2.002,-2.2887,-.2372; 1.1484186 0.4750970 0.4495055 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= 507 RedAO= T EigKep= 6.80D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022286070577 -784.055858357646 -0.033572287069 -784.056009293615 -0.000150935969 -784.056163152951 -0.000153859336 -784.056170853332 -0.000007700381 -784.056171652344 -0.000000799012 -784.056171673706 -0.000000021362 -784.056171681711 -0.000000008004 -784.056171681770 -0.000000000060 -784.056171682 9 7.812921931151e+02 -3.202173179792e+03 9.585918696549e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT923S Mon Jul 17 09:42:14 2023 -24.65658 -24.65287 -24.65084 -19.19626 -19.19309 -19.15705 -19.15280 -19.15076 -19.13754 -6.85820 -1.20660 -1.16499 -1.16142 -1.09694 -1.09560 -1.04289 -1.03873 -1.03550 -1.02249 -0.59748 -0.59444 -0.58826 -0.58103 -0.57954 -0.55653 -0.55508 -0.55233 -0.53581 -0.50891 -0.50371 -0.45676 -0.44815 -0.43875 -0.42604 -0.42453 -0.41848 -0.41037 -0.40799 -0.40093 -0.39621 -0.38112 -0.37445 -0.35633 -0.35235 -0.34775 -0.34016 -0.01159 0.01057 0.01819 0.02656 0.05627 0.06653 0.07043 0.09268 0.10858 0.11351 0.11613 0.12131 0.12883 0.13613 0.14307 0.14513 0.15791 0.15908 0.16180 0.16733 0.17252 0.17983 0.18149 0.18584 0.19875 0.20303 0.20754 0.20998 0.21979 0.22869 0.23883 0.24304 0.24773 0.25258 0.25767 0.26332 0.27195 0.27329 0.27701 0.28389 0.29608 0.29720 0.31535 0.31956 0.32392 0.32747 0.34100 0.35292 0.37534 0.37771 0.38705 0.39714 0.40443 0.42591 0.43694 0.45467 0.46199 0.46592 0.47423 0.47608 0.48567 0.49054 0.49346 0.51124 0.51264 0.52792 0.53037 0.53785 0.54945 0.55762 0.56590 0.57883 0.59519 0.60509 0.61091 0.62418 0.62948 0.65153 0.66565 0.66873 0.67461 0.69350 0.69677 0.70484 0.72662 0.74722 0.75178 0.78557 0.78638 0.79202 0.80915 0.81659 0.82147 0.83458 0.83943 0.85280 0.86010 0.87713 0.88626 0.89551 0.89995 0.92022 0.93054 0.94649 0.95220 0.95931 0.97647 0.98221 0.99220 0.99835 1.01082 1.01261 1.01709 1.03256 1.04391 1.05433 1.06582 1.07459 1.08649 1.09582 1.11160 1.12136 1.12471 1.13965 1.14390 1.15042 1.16206 1.17090 1.17669 1.19956 1.20411 1.21358 1.21747 1.22448 1.23592 1.24486 1.26286 1.27148 1.27597 1.29440 1.30104 1.31053 1.32640 1.32775 1.34580 1.35493 1.36463 1.37307 1.38293 1.38848 1.40978 1.42080 1.43550 1.43882 1.44942 1.46597 1.47782 1.48293 1.49345 1.49971 1.50973 1.52498 1.53306 1.53734 1.56535 1.58092 1.59401 1.59511 1.60365 1.62020 1.62781 1.64288 1.65751 1.66889 1.68377 1.69358 1.70549 1.71323 1.73713 1.75055 1.77165 1.78018 1.80466 1.81440 1.83654 1.86719 1.90777 1.93221 1.95124 1.97754 1.98776 2.03561 2.04674 2.09790 2.15226 2.19410 2.21521 2.23942 2.25468 2.27026 2.28217 2.32450 2.35672 2.42914 2.49514 2.53333 2.58965 2.66207 2.67035 2.69074 2.71454 2.72648 2.73743 2.74810 2.76877 2.79136 2.80302 2.82415 2.85153 2.88937 2.91130 2.94243 2.99127 3.00099 3.02367 3.08467 3.13068 3.14775 3.16770 3.18897 3.19186 3.20384 3.23974 3.26788 3.29407 3.29778 3.31663 3.32748 3.34252 3.34777 3.36060 3.37259 3.39374 3.41084 3.42441 3.43197 3.45129 3.47578 3.48617 3.50328 3.52236 3.53137 3.55534 3.55983 3.60081 3.65443 3.69830 3.71435 3.73358 3.78247 3.87695 3.88287 3.90184 3.96855 3.99562 4.01028 4.01659 4.03384 4.04391 4.06191 4.10398 4.13023 4.13898 4.15480 4.17133 4.21481 4.22966 4.27428 4.28801 4.32554 4.35329 4.36674 4.37566 4.53215 4.54740 4.58697 4.59971 4.63100 4.65589 4.66243 4.68523 4.69525 4.71165 4.73268 4.74434 4.75092 4.78176 4.79568 4.81058 4.81657 4.83785 4.85887 4.87355 4.90099 4.91244 4.91388 4.94009 4.95752 4.96954 4.98665 5.01976 5.03117 5.05862 5.07790 5.09059 5.09207 5.09399 5.09646 5.12818 5.14428 5.15458 5.17093 5.17558 5.19821 5.21621 5.22002 5.25539 5.25751 5.26860 5.27683 5.28903 5.30169 5.34650 5.38666 5.39231 5.40200 5.41129 5.42480 5.44022 5.45504 5.47103 5.49706 5.50918 5.57319 5.57405 5.58589 5.60516 5.61035 5.62472 5.63373 5.64487 5.68333 5.71322 5.71587 5.73665 5.74205 5.75919 5.81709 5.83447 5.88496 5.93573 5.94247 6.14910 6.39399 6.46105 6.47541 6.53634 6.54529 6.59071 6.64226 6.64705 6.65463 6.66394 6.69345 6.69647 6.70191 6.71024 6.73606 6.75518 6.78002 6.79120 6.81125 6.85706 6.87727 6.93005 6.95299 6.96459 6.97109 6.98835 7.00113 7.01169 7.04572 7.06636 7.09061 7.09152 7.13517 7.14747 7.21496 7.31439 7.35360 7.37635 7.44013 7.46107 7.65373 8.05138 8.06390 14.35481 14.36355 14.37031 14.38363 14.38386 14.38681 14.39166 14.39731 14.40199 14.40616 14.41277 14.42167 14.43916 14.44531 14.45916 14.46794 14.49299 14.53715 14.64212 14.66009 14.66442 14.67203 14.81229 14.82246 14.90775 14.92852 14.96530 15.04371 15.04720 15.04980 16.03340 19.33773 19.34420 19.35344 19.37265 19.39657 19.39722 19.41786 19.42597 19.46291 19.51672 19.52839 19.54269 19.57087 19.62411 19.64155 49.94796 49.95719 49.99320 50.02771 50.02964 50.16185 66.97790 67.05294 67.06270 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 B F F F O H H H H H O H O H H H O H O H O H H 1.287431 -0.480492 -0.491250 -0.457176 -1.045960 0.397621 0.716083 0.379976 0.317731 0.288787 -0.716929 0.322876 -0.768980 0.679500 0.653489 0.655849 -0.643548 0.311126 -0.694423 0.299142 -0.689173 0.373755 0.304564 1.00000 0.5335 4.1212 -3.3450 5.3346 4.5701 -51.1882 -49.8382 -5.2147 9.4541 5.1406 36.7222 -19.0361 -17.6861 -5.2147 9.4541 5.1406 -20.7992 -1.9086 -38.6422 18.7105 28.5164 -102.5116 -17.0420 23.3070 22.8280 14.2049 -832.1743 -522.9078 -412.3217 -76.2544 129.0047 -31.2622 53.0801 108.1627 -13.3990 -365.1405 -203.8061 -143.8526 -16.7433 24.2028 -16.2161 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 17-Jul-2023 0 Single Point basicity/ CONF53 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0561717 RMSD=7.295e-09 Dipole=0.279079,0.4434222,-2.0323332 Quadrupole=26.7821543,-10.059998,-16.7221563,0.9088789,9.3183027,1.2777072 PG=C01 [X(B1F3H13O6)] 0 0.525026206 -0.7712747857 0.5418562418 0 0.4907704036 0.1886115685 1.5944574516 0 -0.5825294312 -1.6609648295 0.7314438366 0 0.3514367818 -0.0974815421 -0.6887707525 0 1.7732923485 -1.5008000076 0.5053440724 0 -2.1285252062 -0.9076957156 0.5137480496 0 2.9394561942 -0.7805759504 0.058051798 0 1.5203034572 1.3664014241 -1.1579473806 0 -4.5319165093 -0.263226793 -2.0938483369 0 -1.6125403789 2.5101279853 0.5826063992 0 3.7283236525 -0.175279993 -0.2931419398 0 4.2196771749 -0.6612863224 -0.9746215317 0 -2.8733518235 -0.2676923247 0.4357698969 0 -3.1514660691 -0.2077109209 -0.554217332 0 3.2770493855 0.6442981722 -0.7323173549 0 -2.486989347 0.6414898899 0.7382801176 0 -3.5914181174 -0.059232033 -1.9963988459 0 -3.1335345791 -0.6861597106 -2.5735471467 0 2.4062343769 1.7347881337 -1.3184934408 0 2.4493859597 2.5478917821 -0.7970286682 0 -1.7518080528 1.8535886764 1.2786618279 0 -0.8725457256 1.471458035 1.4530174553 0 1.9504782991 -1.9753937388 1.3276775828