Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization acidity/ CONF66 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7148;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2343,-1.1816;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229272/Gau-16625.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229272/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF66 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 11 12 12 12 13 15 16 18 19 20 22 22 22 25 25 28 28 2 3 4 5 6 23 29 18 20 10 16 20 11 14 25 13 15 24 16 18 17 19 28 21 23 24 26 26 27 29 30 1.4168 1.4049 1.4025 1.4505 0.9629 1.8739 1.8152 0.9754 1.8452 1.7228 0.9854 0.963 0.9865 0.9622 1.7136 0.9805 0.9815 1.7248 1.7775 1.7826 0.9624 0.9783 1.8094 0.9641 0.9732 0.9866 1.6966 0.9895 0.9625 0.9766 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 13 13 15 8 8 13 7 7 15 7 7 9 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 29 23 29 29 11 14 14 15 24 24 13 17 17 15 19 19 9 21 21 24 26 26 26 27 27 29 30 30 108.081 108.8985 107.2137 108.505 112.2483 111.7786 112.5725 121.3797 125.0022 101.6363 110.9807 79.4516 103.3363 102.3802 104.3317 104.3246 98.2556 102.4558 105.955 104.7263 98.9765 97.7794 104.9271 98.9565 100.143 95.7813 103.5791 104.3003 97.5475 107.8077 105.5334 101.2213 104.1135 104.8015 98.5807 103.5882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 10 10 12 12 18 5 12 22 5 18 10 10 12 12 18 5 12 22 5 7 8 11 13 15 19 23 24 26 29 7 8 11 13 15 19 23 24 26 29 20 16 25 16 18 28 22 22 25 28 20 16 25 16 18 28 22 22 25 28 1 1 1 5 1 2 7 1 1 7 1 1 1 5 1 2 7 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.5911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7433 177.7198 174.9772 175.5644 181.7152 181.5297 176.8665 176.2998 180.6003 175.4651 180.5478 180.807 179.8429 178.7842 184.7746 176.4326 180.1095 178.5938 171.355 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 29 29 1 1 6 6 23 23 11 11 14 14 8 8 14 14 15 15 24 24 13 13 24 24 13 13 15 15 15 15 19 19 7 7 15 15 23 23 24 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 22 22 22 22 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 16 16 16 16 18 18 18 18 22 22 22 22 20 20 20 20 28 28 28 28 25 25 25 25 6 23 29 6 23 29 6 23 29 24 26 24 26 24 26 19 30 19 30 19 30 13 17 13 17 26 27 26 27 8 17 8 17 7 19 7 19 23 26 23 26 9 21 9 21 29 30 29 30 11 27 11 27 -166.8343 72.5423 -26.9739 74.6247 -45.9987 -145.5149 -47.5643 -168.1878 92.296 -59.8016 50.1068 175.1575 -74.934 65.4784 175.3868 49.0033 150.1878 -168.0326 -66.8481 -70.4412 30.7433 -37.9477 65.9693 -146.1273 -42.2103 12.4777 -95.4484 118.6456 10.7195 151.8151 44.2024 47.5969 -60.0158 8.3356 -97.8446 109.3697 3.1895 60.5927 -41.5675 -45.823 -147.9831 26.3848 -78.1845 126.8064 22.237 -45.9913 -152.0754 54.2814 -51.8027 -84.6132 20.6886 22.6771 127.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1052.1218652750 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.67D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00179 0.00219 0.00308 0.00380 0.00426 0.00474 0.00519 0.00675 0.00774 0.00986 0.01057 0.01257 0.01407 0.01477 0.01521 0.01728 0.01953 0.02113 0.02290 0.02619 0.03085 0.03296 0.03593 0.03871 0.04069 0.04492 0.04632 0.04786 0.05035 0.05449 0.05482 0.05734 0.05878 0.05954 0.06085 0.06185 0.06423 0.06441 0.06701 0.06802 0.06910 0.07225 0.07483 0.08100 0.08170 0.08636 0.08736 0.09253 0.09552 0.09817 0.10154 0.10267 0.11697 0.12981 0.14635 0.15388 0.16299 0.24241 0.25266 0.26470 0.31938 0.40192 0.41004 0.43353 0.44867 0.47507 0.48781 0.49296 0.49668 0.50324 0.50517 0.51393 0.52424 0.54191 0.54618 0.54812 0.54921 0.55066 0.55252 0.55435 0.57023 0.74990 1.10756 -2.08267969e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.71402 2.70399 2.66764 2.72113 1.82325 3.51645 3.40049 1.84897 3.50689 3.38665 1.85729 1.82517 1.86562 1.82368 3.31826 1.85363 1.85768 3.39147 3.45712 3.41321 1.83192 1.85512 3.41485 1.83550 1.84688 1.85980 3.39908 1.86057 1.83538 1.85420 1.82428 1.87392 1.89358 1.87699 1.88247 1.95944 1.97402 1.95649 2.01581 2.17827 1.93669 1.91607 1.38776 1.68575 1.94424 1.83515 1.82470 1.72224 1.76882 1.81989 1.82802 1.65796 1.73165 1.82005 1.75694 1.87335 1.65609 1.82037 1.82707 1.59715 1.86777 1.82020 1.81506 1.79805 1.83276 1.85884 1.82506 2.99203 3.09310 3.06469 3.02003 3.07348 3.09987 3.18783 3.10429 2.95475 3.15045 3.11235 3.22345 3.05987 3.12631 3.14235 3.17013 3.02044 3.15569 3.11182 3.07862 -3.12872 0.91307 -0.74378 1.09693 -1.14446 -2.80131 -1.03830 3.00349 1.34664 -1.07744 0.78608 2.98306 -1.43661 1.09566 2.95918 0.79552 2.73480 -3.06955 -1.13027 -1.17925 0.76003 -1.16975 0.54095 -3.06907 -1.35837 0.90936 -0.95589 2.89180 1.02654 2.79624 0.94747 1.00130 -0.84746 0.03906 -1.81421 1.80763 -0.04564 1.19142 -0.47779 -0.66973 -2.33894 0.80535 -1.03933 2.58615 0.74147 -0.89434 -2.81682 0.88376 -1.03873 -2.03801 -0.17753 -0.21100 1.64948 -0.00003 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00005 -0.00010 0.00001 -0.00001 0.00026 0.00019 -0.00003 0.00045 0.00048 -0.00001 0.00001 0.00007 0.00003 -0.00011 0.00005 -0.00002 0.00004 -0.00027 0.00038 0.00002 0.00005 -0.00043 -0.00000 0.00001 -0.00002 -0.00070 0.00006 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00000 0.00002 0.00009 -0.00027 -0.00002 -0.00036 0.00016 0.00034 -0.00016 -0.00012 -0.00017 0.00005 0.00001 0.00015 -0.00021 -0.00007 0.00002 -0.00029 0.00004 0.00001 -0.00006 0.00001 -0.00005 0.00004 -0.00048 0.00042 -0.00001 -0.00068 -0.00007 0.00001 -0.00009 0.00010 -0.00028 0.00015 0.00019 0.00012 0.00009 -0.00007 -0.00051 -0.00014 0.00026 0.00006 -0.00020 -0.00055 0.00036 -0.00005 0.00020 -0.00028 0.00078 0.00027 -0.00002 0.00083 -0.00002 0.00064 0.00039 0.00003 0.00069 0.00044 -0.00005 0.00061 0.00036 -0.00033 0.00013 -0.00016 0.00030 -0.00035 0.00011 0.00052 0.00065 0.00062 0.00076 0.00043 0.00057 0.00049 0.00053 0.00078 0.00082 -0.00069 -0.00044 -0.00089 -0.00064 -0.00011 -0.00002 -0.00029 -0.00021 0.00028 0.00029 0.00036 0.00036 -0.00050 -0.00005 -0.00057 -0.00012 -0.00023 -0.00013 -0.00033 -0.00023 -0.00084 -0.00096 -0.00113 -0.00125 0.00035 -0.00035 0.00028 -0.00043 -0.00007 -0.00007 0.00004 0.00007 -0.00001 -0.00010 -0.00000 -0.00001 0.00027 0.00016 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00025 -0.00010 0.00010 0.00001 0.00004 -0.00018 0.00001 0.00001 0.00001 -0.00047 0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00007 0.00002 -0.00017 0.00014 0.00006 0.00024 -0.00006 0.00013 -0.00000 0.00002 0.00024 -0.00009 -0.00001 0.00001 0.00021 -0.00002 -0.00018 0.00002 -0.00011 0.00001 -0.00004 0.00011 0.00014 0.00003 -0.00036 -0.00001 0.00016 -0.00008 -0.00000 -0.00006 0.00011 -0.00006 -0.00010 -0.00024 0.00026 0.00011 -0.00001 0.00010 -0.00028 0.00012 0.00010 -0.00034 -0.00002 -0.00011 0.00001 -0.00004 -0.00013 0.00008 -0.00011 -0.00005 0.00026 0.00023 -0.00008 0.00023 0.00020 -0.00004 0.00027 0.00024 -0.00003 0.00013 0.00021 0.00037 0.00002 0.00018 -0.00013 -0.00021 0.00016 0.00008 -0.00004 -0.00012 -0.00017 -0.00018 -0.00045 -0.00046 -0.00006 0.00007 -0.00001 0.00012 0.00006 0.00009 -0.00018 -0.00015 -0.00004 -0.00001 -0.00000 0.00003 0.00008 -0.00007 0.00003 -0.00012 -0.00003 -0.00001 -0.00018 -0.00016 -0.00005 -0.00010 0.00016 0.00012 0.00017 -0.00020 0.00017 -0.00019 0.00002 -0.00001 -0.00005 0.00008 -0.00002 0.00015 0.00018 -0.00004 0.00072 0.00064 -0.00002 0.00001 0.00005 0.00002 -0.00013 0.00009 -0.00002 -0.00021 -0.00037 0.00049 0.00003 0.00008 -0.00061 0.00000 0.00001 -0.00001 -0.00116 0.00007 -0.00003 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00010 -0.00034 0.00000 -0.00053 0.00030 0.00040 0.00008 -0.00018 -0.00004 0.00005 0.00003 0.00039 -0.00029 -0.00009 0.00003 -0.00008 0.00002 -0.00017 -0.00004 -0.00010 -0.00004 -0.00000 -0.00038 0.00055 0.00002 -0.00103 -0.00008 0.00017 -0.00017 0.00010 -0.00034 0.00026 0.00013 0.00002 -0.00014 0.00019 -0.00040 -0.00014 0.00035 -0.00022 -0.00008 -0.00045 0.00002 -0.00007 0.00010 -0.00027 0.00073 0.00013 0.00005 0.00072 -0.00007 0.00090 0.00062 -0.00004 0.00092 0.00064 -0.00009 0.00087 0.00060 -0.00036 0.00026 0.00005 0.00067 -0.00032 0.00029 0.00039 0.00044 0.00079 0.00084 0.00039 0.00044 0.00031 0.00034 0.00033 0.00037 -0.00075 -0.00036 -0.00090 -0.00052 -0.00005 0.00007 -0.00047 -0.00035 0.00024 0.00027 0.00035 0.00039 -0.00042 -0.00012 -0.00055 -0.00024 -0.00027 -0.00015 -0.00051 -0.00039 -0.00089 -0.00106 -0.00096 -0.00113 0.00051 -0.00056 0.00045 -0.00062 2.71404 2.70397 2.66759 2.72121 1.82324 3.51660 3.40068 1.84894 3.50761 3.38729 1.85727 1.82518 1.86567 1.82370 3.31812 1.85372 1.85766 3.39126 3.45675 3.41369 1.83195 1.85521 3.41424 1.83551 1.84689 1.85978 3.39792 1.86064 1.83535 1.85420 1.82429 1.87392 1.89359 1.87695 1.88251 1.95945 1.97401 1.95659 2.01546 2.17827 1.93616 1.91637 1.38816 1.68583 1.94406 1.83511 1.82475 1.72226 1.76921 1.81960 1.82794 1.65799 1.73157 1.82007 1.75677 1.87330 1.65600 1.82032 1.82707 1.59678 1.86832 1.82022 1.81402 1.79796 1.83293 1.85867 1.82516 2.99169 3.09336 3.06482 3.02005 3.07334 3.10006 3.18743 3.10414 2.95510 3.15022 3.11227 3.22300 3.05989 3.12625 3.14245 3.16986 3.02117 3.15582 3.11187 3.07934 -3.12879 0.91396 -0.74316 1.09689 -1.14354 -2.80067 -1.03839 3.00436 1.34724 -1.07780 0.78634 2.98311 -1.43594 1.09534 2.95947 0.79590 2.73524 -3.06876 -1.12942 -1.17886 0.76048 -1.16944 0.54129 -3.06873 -1.35800 0.90862 -0.95625 2.89089 1.02603 2.79619 0.94754 1.00083 -0.84782 0.03929 -1.81394 1.80798 -0.04525 1.19100 -0.47791 -0.67028 -2.33919 0.80508 -1.03947 2.58564 0.74108 -0.89523 -2.81788 0.88279 -1.03986 -2.03749 -0.17808 -0.21055 1.64886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001544 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.009965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 11 12 12 12 13 15 16 18 19 20 22 22 22 25 25 28 28 2 3 4 5 6 23 29 18 20 10 16 20 11 14 25 13 15 24 16 18 17 19 28 21 23 24 26 26 27 29 30 1.4362 1.4309 1.4117 1.44 0.9648 1.8608 1.7995 0.9784 1.8558 1.7921 0.9828 0.9658 0.9872 0.9651 1.7559 0.9809 0.983 1.7947 1.8294 1.8062 0.9694 0.9817 1.8071 0.9713 0.9773 0.9842 1.7987 0.9846 0.9712 0.9812 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 13 13 15 8 8 13 7 7 15 7 7 9 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 29 23 29 29 11 14 14 15 24 24 13 17 17 15 19 19 9 21 21 24 26 26 26 27 27 29 30 30 107.3677 108.4944 107.5434 107.8578 112.2678 113.1031 112.0984 115.4971 124.8058 110.9641 109.7829 79.5129 96.5866 111.3969 105.1464 104.5476 98.677 101.346 104.2721 104.738 94.994 99.2164 104.281 100.6654 107.3348 94.8871 104.2993 104.6833 91.5101 107.0153 104.2899 103.9951 103.0206 105.0096 106.5037 104.568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 10 10 12 12 18 5 12 22 5 18 10 10 12 12 18 5 12 22 7 8 11 13 15 19 23 24 26 29 7 8 11 13 15 19 23 24 26 20 16 25 16 18 28 22 22 25 28 20 16 25 16 18 28 22 22 25 1 1 1 5 1 2 7 1 1 7 1 1 1 5 1 2 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2215 175.5936 173.0349 176.0974 177.6094 182.649 177.8626 169.2946 180.5073 178.3248 184.6903 175.3176 179.1246 180.0436 181.6352 173.0583 180.8076 178.2941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 4 4 4 1 1 6 6 29 29 1 1 6 6 23 23 11 11 14 14 8 8 14 14 15 15 24 24 13 13 24 24 13 13 15 15 15 15 19 19 7 7 15 15 23 23 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 22 22 22 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 16 16 16 16 18 18 18 18 22 22 22 22 20 20 20 20 28 28 28 28 25 25 25 6 23 29 6 23 29 6 23 29 24 26 24 26 24 26 19 30 19 30 19 30 13 17 13 17 26 27 26 27 8 17 8 17 7 19 7 19 23 26 23 26 9 21 9 21 29 30 29 30 11 27 11 -179.2627 52.3149 -42.6154 62.8497 -65.5728 -160.503 -59.4903 172.0872 77.157 -61.7328 45.039 170.9165 -82.3117 62.7766 169.5484 45.5799 156.6925 -175.872 -64.7594 -67.5658 43.5468 -67.0216 30.9941 -175.8446 -77.8289 52.1026 -54.7685 165.6877 58.8165 160.2126 54.2859 57.3705 -48.5561 2.2377 -103.9468 103.5696 -2.615 68.2632 -27.3755 -38.3728 -134.0115 46.1431 -59.549 148.1754 42.4833 -51.2419 -161.3921 50.6355 -59.5147 -116.7693 -10.1716 -12.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0313593398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.985,-1.668,.1377;.2931,-1.6362,-.4729;-1.8918,-1.0163,-.7149;-1.388,-3.0039,.2787;-.864,-1.0039,1.4216;-1.6272,-1.1547,1.9891;3.3187,-.2411,.3675;-.1701,1.3961,-2.3058;3.013,-.5321,-1.8188;-1.7495,2.0351,-2.5609;-2.1001,2.1475,-1.6457;1.655,2.2841,.1253;1.3567,1.8748,-.7141;-2.2264,1.2745,-2.907;2.2764,1.6279,.5081;.7326,1.033,-2.1499;.5836,.1649,-1.762;3.3173,.3337,1.1555;2.6792,-.082,1.7696;3.1812,-1.2342,-1.1815;2.303,-1.5852,-.9943;-.6007,1.8263,1.5566;-.6638,.8553,1.5435;.2228,2.0238,1.0505;-2.7067,2.2709,-.0478;-1.9227,2.1493,.5434;-3.192,1.4436,.0327;1.4506,-.7062,2.9422;.6619,-.8974,2.399;1.2307,.1247,3.3757; 0.000000 1.416842 0.000000 1.404916 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1.539871 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0869,1.8928,-.4659;-.2883,.6198,-1.0996;1.3136,2.1806,-.5212;-.7616,2.879,-1.2176;-.5689,1.7853,.8868;-.4748,2.6136,1.3725;-2.6939,-1.665,-.6345;2.0927,-1.7044,-1.16;-1.7095,-1.6375,-2.7499;3.7362,-1.4685,-.4856;3.5045,-.7237,.1196;-.1799,-2.6249,.8805;.2948,-2.4176,.0476;4.3336,-1.0855,-1.1396;-1.1216,-2.4211,.6854;1.1595,-1.8154,-1.4479;.7821,-.9233,-1.4102;-2.8168,-1.9321,.2987;-2.877,-1.083,.7878;-2.2634,-.9827,-2.3057;-1.6333,-.3256,-1.9671;.5733,-.373,2.323;.1099,.3573,1.8679;.3032,-1.1831,1.8337;2.9219,.5513,1.1771;2.1569,.1469,1.6467;2.4987,1.1828,.5726;-2.898,.4902,1.6766;-2.0958,.9654,1.371;-2.7201,.2842,2.6028; 0.4760733 0.4008564 0.3309090 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 1.11721075e+00 1.57255316e+00 1.99148234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002360881 0.004441518 0.007312337 0.009814094 0.001641118 -0.005567230 -0.006941884 0.005257478 -0.005833802 -0.003086791 -0.010032201 0.000966350 0.001736323 0.002185785 0.002708824 -0.001516317 -0.000884523 0.000041572 0.000870461 -0.001653894 -0.002010312 -0.001104318 0.000535811 -0.000206582 -0.000120772 0.002642601 -0.002836650 0.001551154 0.002089015 -0.001772904 -0.000795881 0.000454642 0.001723002 0.000450177 0.002820525 0.000797561 -0.000538637 -0.000413796 -0.002190367 -0.001947178 -0.002345900 -0.002019233 0.001619880 -0.000669609 0.000628706 0.003175882 0.001840503 -0.001673991 -0.000615079 -0.005336580 0.002415535 0.001703672 0.002364244 0.000853369 -0.001248045 -0.001420930 0.001924077 0.002771073 -0.000573825 0.001224610 -0.005210114 -0.001997507 0.001330145 -0.000521029 0.002831263 0.001983827 -0.000159072 -0.004871363 -0.000286891 0.001022635 0.000480284 -0.000046279 -0.001092917 0.002736413 -0.000473969 0.001199832 0.000168710 0.000885467 -0.002289622 -0.002596590 0.000261780 0.003069228 -0.001339801 0.000431838 -0.003803403 -0.000882046 -0.002982262 -0.000354232 0.002528657 0.002411474 0.010032201 0.002857755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59444423580 -1012.59444553538 -0.000001299582 -1012.59444552620 0.000000009184 -1012.59444555555 -0.000000029352 -1012.59444555567 -0.000000000125 -1012.59444555571 -0.000000000035 -1012.59444556 6 1.009320545536e+03 -4.533179272622e+03 1.453189527984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40015.500S Tue Aug 1 19:15:55 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.078190 -0.541083 -0.468833 -0.458542 -0.884578 0.332739 0.406932 0.463032 0.312198 -0.744913 0.426712 -0.864774 0.417529 0.303058 0.424669 -0.778069 0.302164 -0.844129 0.418579 -0.635702 0.341161 -0.825457 0.381943 0.443901 -0.731141 0.424631 0.300386 -0.711121 0.407816 0.302702 -1.00000 -24.65057 -24.64161 -24.63646 -19.12909 -19.12233 -19.12012 -19.11991 -19.11585 -19.11491 -19.10888 -19.10877 -19.10680 -6.85433 -1.19734 -1.15678 -1.14896 -1.01967 -1.01733 -1.01572 -1.00709 -1.00466 -1.00289 -0.99473 -0.99029 -0.98298 -0.58083 -0.53740 -0.53532 -0.53143 -0.52878 -0.52510 -0.52227 -0.51950 -0.51658 -0.51207 -0.49720 -0.49202 -0.43879 -0.42732 -0.42233 -0.41522 -0.41040 -0.40517 -0.39902 -0.39736 -0.39377 -0.39098 -0.38913 -0.38062 -0.37814 -0.36750 -0.35338 -0.32532 -0.32314 -0.32124 -0.31924 -0.31707 -0.31526 -0.31102 -0.30943 -0.30727 -0.00411 0.02269 0.02544 0.02969 0.06485 0.06881 0.07358 0.08373 0.08722 0.10683 0.11568 0.12612 0.12730 0.13148 0.13477 0.13751 0.14252 0.15344 0.16121 0.16450 0.16877 0.17586 0.17909 0.18161 0.18196 0.19122 0.20111 0.20668 0.21552 0.21714 0.21922 0.22270 0.23338 0.23850 0.24136 0.24801 0.25120 0.25635 0.26281 0.26582 0.26873 0.27302 0.27808 0.27983 0.28437 0.28667 0.29035 0.29620 0.29715 0.30195 0.30430 0.31122 0.31684 0.32389 0.32467 0.34001 0.34726 0.35478 0.37176 0.38224 0.40097 0.41396 0.42264 0.43119 0.43981 0.46941 0.47987 0.48103 0.49395 0.49831 0.52128 0.52802 0.52973 0.54104 0.54756 0.55711 0.56177 0.56919 0.57449 0.58754 0.59132 0.60032 0.61192 0.62218 0.63155 0.64326 0.65092 0.66545 0.66981 0.68946 0.69441 0.70095 0.72584 0.79035 0.95296 0.96018 0.97159 0.97680 0.98282 0.99106 0.99623 1.00752 1.01220 1.02239 1.02978 1.04097 1.04688 1.05909 1.06551 1.07115 1.07526 1.08714 1.09253 1.09612 1.10576 1.11103 1.11463 1.13081 1.13630 1.14326 1.16324 1.17481 1.22260 1.23812 1.24334 1.24846 1.26580 1.28063 1.28869 1.29416 1.30384 1.32742 1.33025 1.33448 1.34431 1.35093 1.36319 1.37077 1.37494 1.38327 1.39583 1.40196 1.41613 1.41702 1.42533 1.43291 1.43763 1.44060 1.46049 1.47100 1.47466 1.48849 1.49006 1.50222 1.50699 1.51860 1.54084 1.55078 1.56276 1.58216 1.59666 1.62357 1.63037 1.64959 1.65545 1.66750 1.68037 1.70604 1.70933 1.72990 1.73513 1.75503 1.77140 1.78547 1.81340 1.81772 1.82804 1.85536 1.96742 2.03061 2.03373 2.04167 2.05771 2.08197 2.14548 2.16951 2.21061 2.23783 2.26008 2.28513 2.30472 2.31051 2.32103 2.35205 2.36640 2.37153 2.39684 2.41582 2.45428 2.46572 2.52185 2.59650 2.60438 2.61617 2.67651 2.70410 2.70996 2.72885 2.73320 2.74202 2.76002 2.76884 2.78370 2.79767 2.80741 2.81592 2.84455 2.85588 3.07447 3.07942 3.08333 3.08659 3.08865 3.09539 3.11102 3.12092 3.13408 3.13997 3.14162 3.14779 3.15531 3.16118 3.16677 3.17527 3.17668 3.19194 3.23384 3.30938 3.31709 3.32747 3.33028 3.34979 3.35247 3.36400 3.38454 3.52788 3.69281 3.70158 3.71788 3.72564 3.72802 3.74851 3.75403 3.77905 3.79874 3.80684 3.81787 3.82811 3.84349 3.85143 3.86996 3.88530 3.90555 3.91475 3.92000 3.93833 3.94146 3.95208 3.95450 3.96135 3.96444 3.98278 4.09819 4.21313 4.24001 4.36771 4.65026 4.69233 5.00961 5.01877 5.02064 5.03541 5.04507 5.05354 5.06872 5.08734 5.12598 5.33924 5.36419 5.38000 5.39381 5.40554 5.44112 5.45462 5.46704 5.51505 5.57139 5.64315 5.67099 5.67858 5.69949 5.72299 5.74784 5.76709 5.79409 6.34190 6.35151 6.35985 6.41457 6.43122 6.47924 6.55452 6.64798 6.70427 14.56943 49.87727 49.89567 49.91109 49.92720 49.92981 49.94513 49.94998 49.95997 49.98264 66.83407 66.85557 66.85719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.037311 -0.493778 -0.474483 -0.448613 -0.828844 0.341706 0.399848 0.428311 0.309039 -0.772991 0.431340 -0.831943 0.389491 0.322856 0.411809 -0.739626 0.299505 -0.827399 0.419522 -0.646999 0.321614 -0.810463 0.377554 0.430048 -0.720183 0.380344 0.308744 -0.728012 0.406912 0.307379 -1.00000 6.49584107e-01 1.58491348e+00 -2.43339757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6511 4.0284 -0.6185 4.3974 -118.0738 -117.8674 -93.1780 -0.1245 -15.7112 16.4546 -8.3674 -8.1610 16.5285 -0.1245 -15.7112 16.4546 77.1970 58.1359 -12.5317 -0.5969 32.4121 -34.4466 -14.2673 7.1495 12.6944 -12.2008 -2397.6292 -1756.4898 -1008.6558 -34.5813 -212.6063 10.4021 149.1279 -126.7421 49.5731 -762.8656 -523.7930 -426.8060 -5.5074 19.5948 9.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5944456 5.494E-9 2.134E-5 -5.8264021,-15.7751185,21.6015206,1.4069928,-4.4370525,1.7301871 C01 [X(B1F3H17O9)] -1.4361404 -0.9641171 -0.0332182 -0.000003265 0.000027571 -0.000087436 -0.000021105 -0.000006801 0.000025397 0.000021248 -0.000004721 0.000022731 -0.000000077 -0.000013790 0.000015293 0.000002290 -0.000021923 0.000060537 0.000003984 0.000028542 0.000000642 0.000012662 0.000008086 0.000009481 0.000018067 -0.000025732 0.000003910 -0.000004389 -0.000002499 -0.000004984 -0.000029398 -0.000008524 0.000017353 -0.000006730 -0.000005857 -0.000002122 0.000002272 0.000008227 0.000056815 -0.000023868 -0.000031945 -0.000056811 0.000000121 -0.000003174 -0.000010211 -0.000002007 0.000016889 -0.000001944 0.000005253 0.000014738 -0.000025496 -0.000009335 -0.000003717 0.000016447 0.000043232 0.000000292 -0.000039424 -0.000048641 -0.000008048 0.000038755 0.000003034 -0.000012915 -0.000009805 -0.000002019 0.000002063 0.000003399 0.000016529 0.000025057 -0.000018105 -0.000018845 -0.000005853 -0.000023270 -0.000001134 0.000003502 0.000002941 -0.000004161 0.000003566 0.000029527 0.000001613 -0.000016946 0.000006081 0.000010137 0.000010421 -0.000017588 0.000011138 0.000008408 -0.000018788 0.000011417 0.000007518 0.000007512 0.000011978 0.000007567 -0.000000836 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization acidity/ CONF66 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; Optimization acidity/ CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF66/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 7 8 8 9 10 10 11 12 12 12 13 15 16 18 19 20 22 22 22 25 25 28 28 2 3 4 5 6 23 29 18 20 10 16 20 11 14 25 13 15 24 16 18 17 19 28 21 23 24 26 26 27 29 30 1.4362 1.4309 1.4117 1.44 0.9648 1.8608 1.7995 0.9784 1.8558 1.7921 0.9828 0.9658 0.9872 0.9651 1.7559 0.9809 0.983 1.7947 1.8294 1.8062 0.9694 0.9817 1.8071 0.9713 0.9773 0.9842 1.7987 0.9846 0.9712 0.9812 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 8 8 11 13 13 15 8 8 13 7 7 15 7 7 9 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 29 23 29 29 11 14 14 15 24 24 13 17 17 15 19 19 9 21 21 24 26 26 26 27 27 29 30 30 107.3677 108.4944 107.5434 107.8578 112.2678 113.1031 112.0984 115.4971 124.8058 110.9641 109.7829 79.5129 96.5866 111.3969 105.1464 104.5476 98.677 101.346 104.2721 104.738 94.994 99.2164 104.281 100.6654 107.3348 94.8871 104.2993 104.6833 91.5101 107.0153 104.2899 103.9951 103.0206 105.0096 106.5037 104.568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 10 10 12 12 18 5 12 22 5 18 10 10 12 12 18 5 12 22 5 7 8 11 13 15 19 23 24 26 29 7 8 11 13 15 19 23 24 26 29 20 16 25 16 18 28 22 22 25 28 20 16 25 16 18 28 22 22 25 28 1 1 1 5 1 2 7 1 1 7 1 1 1 5 1 2 7 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2215 175.5936 173.0349 176.0974 177.6094 182.649 177.8626 169.2946 180.5073 178.3248 184.6903 175.3176 179.1246 180.0436 181.6352 173.0583 180.8076 178.2941 176.3921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 29 29 1 1 6 6 23 23 11 11 14 14 8 8 14 14 15 15 24 24 13 13 24 24 13 13 15 15 15 15 19 19 7 7 15 15 23 23 24 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 22 22 22 22 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 16 16 16 16 18 18 18 18 22 22 22 22 20 20 20 20 28 28 28 28 25 25 25 25 6 23 29 6 23 29 6 23 29 24 26 24 26 24 26 19 30 19 30 19 30 13 17 13 17 26 27 26 27 8 17 8 17 7 19 7 19 23 26 23 26 9 21 9 21 29 30 29 30 11 27 11 27 -179.2627 52.3149 -42.6154 62.8497 -65.5728 -160.503 -59.4903 172.0872 77.157 -61.7328 45.039 170.9165 -82.3117 62.7766 169.5484 45.5799 156.6925 -175.872 -64.7594 -67.5658 43.5468 -67.0216 30.9941 -175.8446 -77.8289 52.1026 -54.7685 165.6877 58.8165 160.2126 54.2859 57.3705 -48.5561 2.2377 -103.9468 103.5696 -2.615 68.2632 -27.3755 -38.3728 -134.0115 46.1431 -59.549 148.1754 42.4833 -51.2419 -161.3921 50.6355 -59.5147 -116.7693 -10.1716 -12.0892 94.5084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00095 0.00125 0.00178 0.00198 0.00233 0.00278 0.00339 0.00348 0.00396 0.00433 0.00501 0.00617 0.00645 0.00691 0.00744 0.00784 0.00827 0.00900 0.00944 0.01009 0.01047 0.01169 0.01190 0.01215 0.01263 0.01337 0.01371 0.01464 0.01490 0.01504 0.01543 0.01629 0.01659 0.01679 0.01718 0.01764 0.01806 0.01904 0.02006 0.02099 0.02261 0.02341 0.02879 0.03125 0.04118 0.04924 0.05353 0.05479 0.06195 0.06328 0.06601 0.06910 0.07360 0.07892 0.08063 0.09000 0.11664 0.16266 0.18019 0.18817 0.24181 0.25637 0.34772 0.37344 0.38217 0.42087 0.43460 0.43800 0.44924 0.45204 0.45744 0.46782 0.46860 0.47688 0.49220 0.49386 0.50289 0.52486 0.52642 0.52747 0.52917 0.54886 0.66210 Angle between quadratic step and forces= 64.18 degrees. 1 2 3 0.00203210 0.00000212 0.00000000 0.00000146 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.71402 2.70399 2.66764 2.72113 1.82325 3.51645 3.40049 1.84897 3.50689 3.38665 1.85729 1.82517 1.86562 1.82368 3.31826 1.85363 1.85768 3.39147 3.45712 3.41321 1.83192 1.85512 3.41485 1.83550 1.84688 1.85980 3.39908 1.86057 1.83538 1.85420 1.82428 1.87392 1.89358 1.87699 1.88247 1.95944 1.97402 1.95649 2.01581 2.17827 1.93669 1.91607 1.38776 1.68575 1.94424 1.83515 1.82470 1.72224 1.76882 1.81989 1.82802 1.65796 1.73165 1.82005 1.75694 1.87335 1.65609 1.82037 1.82707 1.59715 1.86777 1.82020 1.81506 1.79805 1.83276 1.85884 1.82506 2.99203 3.09310 3.06469 3.02003 3.07348 3.09987 3.18783 3.10429 2.95475 3.15045 3.11235 3.22345 3.05987 3.12631 3.14235 3.17013 3.02044 3.15569 3.11182 3.07862 -3.12872 0.91307 -0.74378 1.09693 -1.14446 -2.80131 -1.03830 3.00349 1.34664 -1.07744 0.78608 2.98306 -1.43661 1.09566 2.95918 0.79552 2.73480 -3.06955 -1.13027 -1.17925 0.76003 -1.16975 0.54095 -3.06907 -1.35837 0.90936 -0.95589 2.89180 1.02654 2.79624 0.94747 1.00130 -0.84746 0.03906 -1.81421 1.80763 -0.04564 1.19142 -0.47779 -0.66973 -2.33894 0.80535 -1.03933 2.58615 0.74147 -0.89434 -2.81682 0.88376 -1.03873 -2.03801 -0.17753 -0.21100 1.64948 -0.00003 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00023 0.00011 0.00022 -0.00004 -0.00074 -0.00014 -0.00011 0.00198 0.00103 -0.00006 0.00000 -0.00005 -0.00000 0.00048 0.00014 -0.00005 -0.00114 -0.00019 0.00100 0.00005 0.00021 -0.00181 -0.00002 0.00007 0.00003 -0.00104 0.00004 -0.00003 -0.00001 0.00000 0.00018 0.00004 -0.00012 0.00001 0.00008 -0.00016 0.00019 -0.00087 -0.00088 -0.00188 0.00264 0.00039 0.00196 -0.00024 0.00016 0.00002 0.00034 0.00149 -0.00039 -0.00010 -0.00118 0.00072 0.00006 -0.00168 0.00025 -0.00102 -0.00004 -0.00014 -0.00077 0.00178 -0.00115 -0.00311 -0.00012 0.00124 -0.00014 0.00010 -0.00101 0.00057 -0.00014 -0.00011 -0.00034 0.00115 -0.00049 -0.00028 0.00013 -0.00088 0.00007 -0.00021 -0.00005 -0.00028 -0.00006 -0.00015 0.00142 -0.00026 0.00006 0.00069 -0.00147 0.00180 0.00239 -0.00165 0.00162 0.00221 -0.00161 0.00167 0.00225 0.00055 0.00245 0.00234 0.00424 -0.00050 0.00140 -0.00101 -0.00061 0.00187 0.00227 -0.00024 0.00016 0.00107 -0.00021 -0.00008 -0.00135 -0.00133 0.00015 -0.00085 0.00062 -0.00055 -0.00005 -0.00218 -0.00169 0.00018 0.00034 0.00088 0.00104 -0.00081 -0.00038 -0.00119 -0.00076 -0.00013 0.00033 -0.00186 -0.00139 -0.00139 -0.00206 -0.00086 -0.00152 0.00167 -0.00193 0.00137 -0.00224 -0.00017 -0.00023 0.00011 0.00022 -0.00004 -0.00074 -0.00014 -0.00011 0.00198 0.00103 -0.00006 0.00000 -0.00005 -0.00000 0.00048 0.00014 -0.00005 -0.00114 -0.00019 0.00100 0.00005 0.00021 -0.00181 -0.00002 0.00007 0.00003 -0.00104 0.00004 -0.00003 -0.00001 0.00000 0.00018 0.00004 -0.00012 0.00001 0.00008 -0.00016 0.00019 -0.00087 -0.00088 -0.00188 0.00264 0.00039 0.00196 -0.00024 0.00016 0.00001 0.00034 0.00149 -0.00039 -0.00010 -0.00118 0.00072 0.00006 -0.00168 0.00025 -0.00102 -0.00004 -0.00014 -0.00077 0.00178 -0.00115 -0.00311 -0.00012 0.00124 -0.00014 0.00010 -0.00101 0.00057 -0.00014 -0.00011 -0.00034 0.00115 -0.00049 -0.00028 0.00013 -0.00088 0.00007 -0.00021 -0.00005 -0.00028 -0.00006 -0.00015 0.00142 -0.00026 0.00006 0.00069 -0.00147 0.00180 0.00239 -0.00165 0.00162 0.00221 -0.00161 0.00167 0.00225 0.00055 0.00245 0.00234 0.00424 -0.00050 0.00140 -0.00101 -0.00061 0.00187 0.00227 -0.00024 0.00016 0.00107 -0.00021 -0.00007 -0.00135 -0.00132 0.00014 -0.00085 0.00062 -0.00055 -0.00005 -0.00218 -0.00169 0.00018 0.00034 0.00088 0.00104 -0.00081 -0.00038 -0.00119 -0.00076 -0.00013 0.00033 -0.00186 -0.00139 -0.00139 -0.00206 -0.00086 -0.00152 0.00167 -0.00193 0.00137 -0.00224 2.71384 2.70375 2.66775 2.72135 1.82321 3.51571 3.40035 1.84886 3.50887 3.38768 1.85723 1.82517 1.86558 1.82368 3.31873 1.85377 1.85763 3.39033 3.45693 3.41421 1.83197 1.85533 3.41304 1.83549 1.84695 1.85983 3.39803 1.86060 1.83535 1.85420 1.82429 1.87410 1.89362 1.87686 1.88249 1.95952 1.97386 1.95668 2.01494 2.17739 1.93481 1.91871 1.38816 1.68772 1.94400 1.83531 1.82472 1.72258 1.77031 1.81950 1.82792 1.65678 1.73238 1.82010 1.75526 1.87359 1.65507 1.82033 1.82693 1.59638 1.86955 1.81906 1.81195 1.79793 1.83400 1.85870 1.82516 2.99101 3.09367 3.06455 3.01992 3.07314 3.10102 3.18733 3.10401 2.95488 3.14957 3.11243 3.22325 3.05982 3.12604 3.14229 3.16998 3.02186 3.15543 3.11188 3.07931 -3.13019 0.91487 -0.74139 1.09528 -1.14284 -2.79910 -1.03991 3.00515 1.34890 -1.07689 0.78853 2.98540 -1.43237 1.09516 2.96058 0.79451 2.73419 -3.06768 -1.12800 -1.17948 0.76020 -1.16868 0.54074 -3.06914 -1.35972 0.90804 -0.95575 2.89095 1.02717 2.79569 0.94741 0.99912 -0.84915 0.03924 -1.81388 1.80851 -0.04460 1.19060 -0.47817 -0.67093 -2.33970 0.80522 -1.03899 2.58429 0.74008 -0.89573 -2.81888 0.88290 -1.04025 -2.03634 -0.17946 -0.20963 1.64725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.005701 0.002032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.906129e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1058.0952576381 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317858761 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436195 0.000000 1.430887 2.310186 0.000000 1.411656 2.311205 2.297619 0.000000 1.439958 2.320104 2.383790 2.379387 0.000000 2.012381 3.181426 2.640438 2.619391 0.964824 0.000000 4.413859 3.350110 5.555301 4.972041 4.328291 5.220974 0.000000 4.262944 3.327931 4.013591 5.399807 4.842714 5.625953 4.815492 0.000000 4.506941 3.136669 5.355810 4.862623 5.122704 6.049040 2.333409 4.121798 0.000000 5.090744 4.575536 4.380294 6.298190 5.568241 6.152189 6.434834 1.792138 5.900191 0.000000 4.481898 4.204424 3.694053 5.741692 4.845264 5.342528 6.314600 2.142966 6.021215 0.987246 0.000000 4.715014 3.802796 5.223893 5.918911 4.427388 5.269873 3.088145 3.189983 4.061389 4.305803 4.215278 0.000000 4.357572 3.298755 4.743929 5.547056 4.371998 5.259319 3.156529 2.280199 3.528719 3.609499 3.629925 0.980898 0.000000 5.372607 4.926621 4.491123 6.456279 6.031755 6.566170 7.069359 2.324869 6.278276 0.965050 1.550437 5.179061 4.415385 0.000000 4.583210 3.623251 5.344371 5.642870 4.247386 5.122430 2.187637 3.775027 3.572245 5.086967 4.960041 0.983044 1.553369 5.905378 0.000000 4.033444 2.854448 4.104971 5.077485 4.626365 5.499258 3.941192 0.982837 3.155709 2.772320 3.024479 2.805538 1.829430 3.271430 3.181396 0.000000 3.094697 1.903519 3.272177 4.108183 3.799684 4.672548 3.637858 1.546123 2.917731 3.143128 3.129135 3.011374 2.143673 3.565467 3.202938 0.969411 0.000000 4.760957 3.854992 5.886197 5.446996 4.383855 5.225110 0.978435 5.126693 3.256852 6.616078 6.438250 2.787759 3.159233 7.342581 1.806192 4.344601 4.109747 0.000000 4.267505 3.628108 5.470473 4.918738 3.683011 4.447225 1.547553 5.373807 3.766374 6.745733 6.426424 3.108086 3.519801 7.463715 2.209605 4.672048 4.271443 0.981687 0.000000 4.048499 2.814879 5.097658 4.283916 4.552480 5.446267 1.855766 4.561697 0.965838 6.288451 6.262400 4.146075 3.760476 6.700015 3.509893 3.625704 3.174972 2.826796 3.155340 0.000000 3.092917 1.858830 4.129913 3.404561 3.705846 4.597167 2.166662 4.054086 1.529605 5.686229 5.559643 3.938012 3.486054 6.071710 3.418825 3.207645 2.549795 3.019149 3.116001 0.971307 0.000000 3.653421 3.666387 3.893389 4.989280 2.832972 3.304826 4.592385 4.026488 5.704780 4.369498 3.683741 2.778350 3.071671 5.161110 3.122382 4.079659 3.779260 4.245137 3.842589 5.462904 4.824497 0.000000 2.800542 3.005638 3.237465 4.079046 1.860826 2.382911 4.267644 4.165408 5.349210 4.692861 3.968437 3.154807 3.323805 5.382030 3.261111 4.100842 3.582954 4.033557 3.487550 4.984719 4.267583 0.977327 0.000000 3.860223 3.493546 4.228613 5.190808 3.235536 3.902945 3.912339 3.526558 5.026643 4.152899 3.660283 1.794686 2.171226 5.009430 2.209401 3.449934 3.289315 3.556896 3.349251 4.874657 4.350986 0.984163 1.552854 0.000000 3.681344 3.936232 2.850558 4.972015 3.713911 3.978601 6.303223 3.352294 6.454645 2.739926 1.755946 4.449472 4.122078 3.168416 5.042531 3.949377 3.667032 6.314412 6.037388 6.431990 5.603997 2.771911 2.902116 3.208898 0.000000 3.541999 3.707417 3.089806 4.917895 3.269828 3.617400 5.658281 3.362910 6.120721 3.106552 2.214989 3.705495 3.549767 3.744385 4.274021 3.797584 3.518479 5.556679 5.252639 6.036237 5.258125 1.798715 2.069589 2.289102 0.984570 0.000000 2.875439 3.298609 1.896468 4.087959 3.141990 3.395443 6.043955 3.391552 6.058226 3.111360 2.202620 4.665673 4.253834 3.382790 5.109540 3.855460 3.363557 6.167021 5.837666 5.970880 5.079231 3.031757 2.839995 3.465260 0.971240 1.530874 0.000000 3.802559 3.812413 5.042352 4.318203 2.779529 3.236247 3.166597 6.145685 5.053059 7.247368 6.699954 4.210150 4.615437 7.918899 3.551575 5.616172 5.006869 2.787940 1.807062 4.293117 3.942221 3.634899 3.016890 3.615491 5.841614 5.066561 5.551818 0.000000 2.875689 3.080636 4.084242 3.484622 1.799463 2.311750 3.361327 5.574716 4.889401 6.586614 5.981832 4.098982 4.348642 7.200410 3.589954 5.126017 4.425394 3.172590 2.268617 4.164303 3.608773 3.133934 2.341324 3.253477 5.038502 4.339461 4.668409 0.981202 0.000000 4.351786 4.442345 5.443043 5.016385 3.134619 3.461388 3.778918 6.424720 5.776353 7.368520 6.777041 4.228733 4.787339 8.101643 3.681159 5.989028 5.461467 3.198515 2.277837 5.089944 4.736764 3.369983 2.924812 3.447443 5.825523 4.971717 5.671454 0.965369 1.539871 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0869,1.8928,-.4659;-.2883,.6198,-1.0996;1.3136,2.1806,-.5212;-.7616,2.879,-1.2176;-.5689,1.7853,.8868;-.4748,2.6136,1.3725;-2.6939,-1.665,-.6345;2.0927,-1.7044,-1.16;-1.7095,-1.6375,-2.7499;3.7362,-1.4685,-.4856;3.5045,-.7237,.1196;-.1799,-2.6249,.8805;.2948,-2.4176,.0476;4.3336,-1.0855,-1.1396;-1.1216,-2.4211,.6854;1.1595,-1.8154,-1.4479;.7821,-.9233,-1.4102;-2.8168,-1.9321,.2987;-2.877,-1.083,.7878;-2.2634,-.9827,-2.3057;-1.6333,-.3256,-1.9671;.5733,-.373,2.323;.1099,.3573,1.8679;.3032,-1.1831,1.8337;2.9219,.5513,1.1771;2.1569,.1469,1.6467;2.4987,1.1828,.5726;-2.898,.4902,1.6766;-2.0958,.9654,1.371;-2.7201,.2842,2.6028; 0.4760733 0.4008564 0.3309090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59444555570 -1012.59444556 1 1.009320538802e+03 -4.533179259554e+03 1.453189521650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.58D+01 9.08D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.19D+00 2.10D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.50D-02 2.11D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.09D-04 8.13D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.04D-07 3.94D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.83D-10 1.64D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.72D-13 4.68D-08. 2 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.09D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.793 0.644 118.514 -2.030 1.923 117.536 111.980 0.503 111.328 -1.909 1.369 109.801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9314.700S Tue Aug 1 19:35:21 2023 -24.65056 -24.64161 -24.63646 -19.12909 -19.12233 -19.12012 -19.11991 -19.11585 -19.11491 -19.10888 -19.10877 -19.10680 -6.85433 -1.19734 -1.15678 -1.14896 -1.01967 -1.01733 -1.01572 -1.00709 -1.00466 -1.00289 -0.99473 -0.99029 -0.98298 -0.58083 -0.53740 -0.53532 -0.53143 -0.52878 -0.52510 -0.52227 -0.51950 -0.51658 -0.51207 -0.49720 -0.49202 -0.43879 -0.42732 -0.42233 -0.41522 -0.41040 -0.40517 -0.39902 -0.39736 -0.39377 -0.39098 -0.38913 -0.38062 -0.37814 -0.36750 -0.35338 -0.32532 -0.32314 -0.32124 -0.31924 -0.31707 -0.31526 -0.31102 -0.30943 -0.30727 -0.00411 0.02269 0.02544 0.02969 0.06485 0.06881 0.07358 0.08373 0.08722 0.10683 0.11568 0.12612 0.12730 0.13148 0.13477 0.13751 0.14252 0.15344 0.16121 0.16450 0.16877 0.17586 0.17909 0.18161 0.18196 0.19122 0.20111 0.20668 0.21552 0.21714 0.21922 0.22270 0.23338 0.23850 0.24136 0.24801 0.25120 0.25635 0.26281 0.26582 0.26873 0.27302 0.27808 0.27983 0.28437 0.28667 0.29035 0.29620 0.29715 0.30195 0.30430 0.31122 0.31684 0.32389 0.32467 0.34001 0.34726 0.35478 0.37176 0.38224 0.40097 0.41396 0.42264 0.43119 0.43981 0.46941 0.47987 0.48103 0.49395 0.49831 0.52128 0.52802 0.52973 0.54104 0.54756 0.55711 0.56177 0.56919 0.57449 0.58754 0.59132 0.60032 0.61192 0.62218 0.63155 0.64326 0.65092 0.66545 0.66981 0.68946 0.69441 0.70095 0.72584 0.79035 0.95296 0.96018 0.97159 0.97680 0.98282 0.99106 0.99623 1.00752 1.01220 1.02239 1.02978 1.04097 1.04688 1.05909 1.06551 1.07115 1.07526 1.08714 1.09253 1.09612 1.10576 1.11103 1.11463 1.13081 1.13630 1.14326 1.16324 1.17481 1.22260 1.23812 1.24334 1.24846 1.26580 1.28063 1.28869 1.29416 1.30384 1.32742 1.33025 1.33448 1.34431 1.35093 1.36319 1.37077 1.37494 1.38327 1.39583 1.40196 1.41613 1.41702 1.42533 1.43291 1.43763 1.44060 1.46049 1.47100 1.47466 1.48849 1.49006 1.50222 1.50699 1.51860 1.54084 1.55078 1.56276 1.58216 1.59666 1.62357 1.63037 1.64959 1.65545 1.66750 1.68037 1.70604 1.70933 1.72990 1.73513 1.75503 1.77140 1.78547 1.81340 1.81772 1.82804 1.85536 1.96742 2.03061 2.03373 2.04167 2.05771 2.08197 2.14548 2.16951 2.21061 2.23783 2.26008 2.28513 2.30472 2.31051 2.32103 2.35205 2.36640 2.37153 2.39684 2.41582 2.45428 2.46572 2.52185 2.59650 2.60438 2.61617 2.67651 2.70410 2.70996 2.72885 2.73320 2.74202 2.76002 2.76884 2.78370 2.79767 2.80741 2.81592 2.84455 2.85588 3.07447 3.07942 3.08333 3.08659 3.08865 3.09539 3.11102 3.12092 3.13408 3.13997 3.14162 3.14779 3.15531 3.16118 3.16677 3.17527 3.17668 3.19194 3.23384 3.30938 3.31709 3.32747 3.33028 3.34979 3.35247 3.36400 3.38454 3.52788 3.69281 3.70158 3.71788 3.72564 3.72802 3.74851 3.75403 3.77905 3.79874 3.80684 3.81787 3.82811 3.84349 3.85143 3.86996 3.88530 3.90555 3.91475 3.92000 3.93833 3.94146 3.95208 3.95450 3.96135 3.96444 3.98278 4.09819 4.21313 4.24001 4.36771 4.65026 4.69233 5.00961 5.01877 5.02064 5.03541 5.04507 5.05354 5.06872 5.08734 5.12598 5.33924 5.36419 5.38000 5.39381 5.40554 5.44112 5.45462 5.46704 5.51505 5.57139 5.64315 5.67099 5.67858 5.69949 5.72299 5.74784 5.76709 5.79409 6.34190 6.35151 6.35985 6.41457 6.43122 6.47924 6.55452 6.64798 6.70427 14.56943 49.87727 49.89567 49.91109 49.92720 49.92981 49.94513 49.94998 49.95997 49.98264 66.83407 66.85557 66.85719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.037311 -0.493778 -0.474483 -0.448613 -0.828844 0.341706 0.399849 0.428311 0.309039 -0.772991 0.431340 -0.831943 0.389491 0.322856 0.411808 -0.739626 0.299505 -0.827399 0.419522 -0.646999 0.321614 -0.810463 0.377554 0.430048 -0.720183 0.380344 0.308744 -0.728012 0.406912 0.307379 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.037311 -0.493778 -0.474483 -0.448613 -0.487137 -0.018796 -0.030644 -0.011810 -0.008028 -0.016347 -0.002860 -0.031095 -0.013721 -1.00000 6.49584158e-01 1.58491355e+00 -2.43339827e-01 1.20792706e+02 6.44413495e-01 1.18514236e+02 -2.02979748e+00 1.92305436e+00 1.17535714e+02 -0.0008 -0.0007 0.0011 4.3530 10.2518 11.1777 27.0438 34.0240 37.1924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5306 33.9513 37.0394 41.1295 47.9280 50.1010 54.8838 61.9649 70.8395 76.0464 83.2777 130.5159 138.7091 139.8782 163.4080 175.7495 186.2425 194.8644 197.5820 208.4256 220.1131 233.4486 243.4027 257.1997 261.8956 265.5676 277.7816 295.4806 313.4327 353.7030 389.3833 411.5599 431.8926 437.8128 442.7276 467.5885 486.9332 495.8690 505.6027 509.2796 554.0619 570.5980 600.4499 607.3618 640.1552 665.1048 700.8343 718.8065 729.0224 743.1986 751.5870 768.2565 793.2768 810.2275 864.5723 872.3951 950.1505 1039.5230 1127.7483 1612.3129 1625.1275 1628.0327 1641.1642 1647.7864 1659.8986 1664.1163 1666.3907 3320.1704 3368.6375 3407.4040 3421.7819 3442.3757 3458.2521 3488.4875 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5944456 1.127E-9 2.135E-5 0.2233446 0.2498957 -1012.3445499 -1012.3436057 -1012.4287858 -5.826403,-15.7751167,21.6015197,1.406993,-4.4370522,1.7301879 C01 [X(B1F3H17O9)] -1.4361404 -0.9641172 -0.0332183 2.2912798 -0.0271884 -0.0005895 0.0470175 2.3523557 0.0831287 0.0326866 0.0673251 2.470079 -1.1983573 -0.1795551 0.395813 -0.1805817 -0.7524857 0.1954779 0.407495 0.214328 -0.9414608 -1.1568029 0.2259191 -0.3053698 0.2101225 -0.8207938 0.084929 -0.3219189 0.0888756 -0.8117959 -0.5992538 0.0216199 0.0023914 -0.0065437 -1.3899686 -0.0363265 0.0012115 -0.041784 -0.6419015 -0.9525983 -0.0123031 -0.2059699 -0.0021936 -1.1556122 -0.2619882 -0.184958 -0.2506043 -1.4668561 0.344129 -0.0568148 0.0330703 -0.067357 0.3887557 0.0051171 0.0014879 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1058.0952576381 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317858761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436195 0.000000 1.430887 2.310186 0.000000 1.411656 2.311205 2.297619 0.000000 1.439958 2.320104 2.383790 2.379387 0.000000 2.012381 3.181426 2.640438 2.619391 0.964824 0.000000 4.413859 3.350110 5.555301 4.972041 4.328291 5.220974 0.000000 4.262944 3.327931 4.013591 5.399807 4.842714 5.625953 4.815492 0.000000 4.506941 3.136669 5.355810 4.862623 5.122704 6.049040 2.333409 4.121798 0.000000 5.090744 4.575536 4.380294 6.298190 5.568241 6.152189 6.434834 1.792138 5.900191 0.000000 4.481898 4.204424 3.694053 5.741692 4.845264 5.342528 6.314600 2.142966 6.021215 0.987246 0.000000 4.715014 3.802796 5.223893 5.918911 4.427388 5.269873 3.088145 3.189983 4.061389 4.305803 4.215278 0.000000 4.357572 3.298755 4.743929 5.547056 4.371998 5.259319 3.156529 2.280199 3.528719 3.609499 3.629925 0.980898 0.000000 5.372607 4.926621 4.491123 6.456279 6.031755 6.566170 7.069359 2.324869 6.278276 0.965050 1.550437 5.179061 4.415385 0.000000 4.583210 3.623251 5.344371 5.642870 4.247386 5.122430 2.187637 3.775027 3.572245 5.086967 4.960041 0.983044 1.553369 5.905378 0.000000 4.033444 2.854448 4.104971 5.077485 4.626365 5.499258 3.941192 0.982837 3.155709 2.772320 3.024479 2.805538 1.829430 3.271430 3.181396 0.000000 3.094697 1.903519 3.272177 4.108183 3.799684 4.672548 3.637858 1.546123 2.917731 3.143128 3.129135 3.011374 2.143673 3.565467 3.202938 0.969411 0.000000 4.760957 3.854992 5.886197 5.446996 4.383855 5.225110 0.978435 5.126693 3.256852 6.616078 6.438250 2.787759 3.159233 7.342581 1.806192 4.344601 4.109747 0.000000 4.267505 3.628108 5.470473 4.918738 3.683011 4.447225 1.547553 5.373807 3.766374 6.745733 6.426424 3.108086 3.519801 7.463715 2.209605 4.672048 4.271443 0.981687 0.000000 4.048499 2.814879 5.097658 4.283916 4.552480 5.446267 1.855766 4.561697 0.965838 6.288451 6.262400 4.146075 3.760476 6.700015 3.509893 3.625704 3.174972 2.826796 3.155340 0.000000 3.092917 1.858830 4.129913 3.404561 3.705846 4.597167 2.166662 4.054086 1.529605 5.686229 5.559643 3.938012 3.486054 6.071710 3.418825 3.207645 2.549795 3.019149 3.116001 0.971307 0.000000 3.653421 3.666387 3.893389 4.989280 2.832972 3.304826 4.592385 4.026488 5.704780 4.369498 3.683741 2.778350 3.071671 5.161110 3.122382 4.079659 3.779260 4.245137 3.842589 5.462904 4.824497 0.000000 2.800542 3.005638 3.237465 4.079046 1.860826 2.382911 4.267644 4.165408 5.349210 4.692861 3.968437 3.154807 3.323805 5.382030 3.261111 4.100842 3.582954 4.033557 3.487550 4.984719 4.267583 0.977327 0.000000 3.860223 3.493546 4.228613 5.190808 3.235536 3.902945 3.912339 3.526558 5.026643 4.152899 3.660283 1.794686 2.171226 5.009430 2.209401 3.449934 3.289315 3.556896 3.349251 4.874657 4.350986 0.984163 1.552854 0.000000 3.681344 3.936232 2.850558 4.972015 3.713911 3.978601 6.303223 3.352294 6.454645 2.739926 1.755946 4.449472 4.122078 3.168416 5.042531 3.949377 3.667032 6.314412 6.037388 6.431990 5.603997 2.771911 2.902116 3.208898 0.000000 3.541999 3.707417 3.089806 4.917895 3.269828 3.617400 5.658281 3.362910 6.120721 3.106552 2.214989 3.705495 3.549767 3.744385 4.274021 3.797584 3.518479 5.556679 5.252639 6.036237 5.258125 1.798715 2.069589 2.289102 0.984570 0.000000 2.875439 3.298609 1.896468 4.087959 3.141990 3.395443 6.043955 3.391552 6.058226 3.111360 2.202620 4.665673 4.253834 3.382790 5.109540 3.855460 3.363557 6.167021 5.837666 5.970880 5.079231 3.031757 2.839995 3.465260 0.971240 1.530874 0.000000 3.802559 3.812413 5.042352 4.318203 2.779529 3.236247 3.166597 6.145685 5.053059 7.247368 6.699954 4.210150 4.615437 7.918899 3.551575 5.616172 5.006869 2.787940 1.807062 4.293117 3.942221 3.634899 3.016890 3.615491 5.841614 5.066561 5.551818 0.000000 2.875689 3.080636 4.084242 3.484622 1.799463 2.311750 3.361327 5.574716 4.889401 6.586614 5.981832 4.098982 4.348642 7.200410 3.589954 5.126017 4.425394 3.172590 2.268617 4.164303 3.608773 3.133934 2.341324 3.253477 5.038502 4.339461 4.668409 0.981202 0.000000 4.351786 4.442345 5.443043 5.016385 3.134619 3.461388 3.778918 6.424720 5.776353 7.368520 6.777041 4.228733 4.787339 8.101643 3.681159 5.989028 5.461467 3.198515 2.277837 5.089944 4.736764 3.369983 2.924812 3.447443 5.825523 4.971717 5.671454 0.965369 1.539871 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0869,1.8928,-.4659;-.2883,.6198,-1.0996;1.3136,2.1806,-.5212;-.7616,2.879,-1.2176;-.5689,1.7853,.8868;-.4748,2.6136,1.3725;-2.6939,-1.665,-.6345;2.0927,-1.7044,-1.16;-1.7095,-1.6375,-2.7499;3.7362,-1.4685,-.4856;3.5045,-.7237,.1196;-.1799,-2.6249,.8805;.2948,-2.4176,.0476;4.3336,-1.0855,-1.1396;-1.1216,-2.4211,.6854;1.1595,-1.8154,-1.4479;.7821,-.9233,-1.4102;-2.8168,-1.9321,.2987;-2.877,-1.083,.7878;-2.2634,-.9827,-2.3057;-1.6333,-.3256,-1.9671;.5733,-.373,2.323;.1099,.3573,1.8679;.3032,-1.1831,1.8337;2.9219,.5513,1.1771;2.1569,.1469,1.6467;2.4987,1.1828,.5726;-2.898,.4902,1.6766;-2.0958,.9654,1.371;-2.7201,.2842,2.6028; 0.4760733 0.4008564 0.3309090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 398 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59444555568 -1012.59444556 1 1.009320547933e+03 -4.533179261978e+03 1.453189514943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT120.700S Tue Aug 1 19:35:37 2023 -24.65057 -24.64161 -24.63646 -19.12909 -19.12233 -19.12012 -19.11991 -19.11585 -19.11491 -19.10888 -19.10877 -19.10680 -6.85433 -1.19734 -1.15678 -1.14896 -1.01967 -1.01733 -1.01572 -1.00709 -1.00466 -1.00289 -0.99473 -0.99029 -0.98298 -0.58083 -0.53740 -0.53532 -0.53143 -0.52878 -0.52510 -0.52227 -0.51950 -0.51658 -0.51207 -0.49720 -0.49202 -0.43879 -0.42732 -0.42233 -0.41522 -0.41040 -0.40517 -0.39902 -0.39736 -0.39377 -0.39098 -0.38913 -0.38062 -0.37814 -0.36750 -0.35338 -0.32532 -0.32314 -0.32124 -0.31924 -0.31707 -0.31526 -0.31102 -0.30943 -0.30727 -0.00411 0.02269 0.02544 0.02969 0.06485 0.06881 0.07358 0.08373 0.08722 0.10683 0.11568 0.12612 0.12730 0.13148 0.13477 0.13751 0.14252 0.15344 0.16121 0.16450 0.16877 0.17586 0.17909 0.18161 0.18196 0.19122 0.20111 0.20668 0.21552 0.21714 0.21922 0.22270 0.23338 0.23850 0.24136 0.24801 0.25120 0.25635 0.26281 0.26582 0.26873 0.27302 0.27808 0.27983 0.28437 0.28667 0.29035 0.29620 0.29715 0.30195 0.30430 0.31122 0.31684 0.32389 0.32467 0.34001 0.34726 0.35478 0.37176 0.38224 0.40097 0.41396 0.42264 0.43119 0.43981 0.46941 0.47987 0.48103 0.49395 0.49831 0.52128 0.52802 0.52973 0.54104 0.54756 0.55711 0.56177 0.56919 0.57449 0.58754 0.59132 0.60032 0.61192 0.62218 0.63155 0.64326 0.65092 0.66545 0.66981 0.68946 0.69441 0.70095 0.72584 0.79035 0.95296 0.96018 0.97159 0.97680 0.98282 0.99106 0.99623 1.00752 1.01220 1.02239 1.02978 1.04097 1.04688 1.05909 1.06551 1.07115 1.07526 1.08714 1.09253 1.09612 1.10576 1.11103 1.11463 1.13081 1.13630 1.14326 1.16324 1.17481 1.22260 1.23812 1.24334 1.24846 1.26580 1.28063 1.28869 1.29416 1.30384 1.32742 1.33025 1.33448 1.34431 1.35093 1.36319 1.37077 1.37494 1.38327 1.39583 1.40196 1.41613 1.41702 1.42533 1.43291 1.43763 1.44060 1.46049 1.47100 1.47466 1.48849 1.49006 1.50222 1.50699 1.51860 1.54084 1.55078 1.56276 1.58216 1.59666 1.62357 1.63037 1.64959 1.65545 1.66750 1.68037 1.70604 1.70933 1.72990 1.73513 1.75503 1.77140 1.78547 1.81340 1.81772 1.82804 1.85536 1.96742 2.03061 2.03373 2.04167 2.05771 2.08197 2.14548 2.16951 2.21061 2.23783 2.26008 2.28513 2.30472 2.31051 2.32103 2.35205 2.36640 2.37153 2.39684 2.41582 2.45428 2.46572 2.52185 2.59650 2.60438 2.61617 2.67651 2.70410 2.70996 2.72885 2.73320 2.74202 2.76002 2.76884 2.78370 2.79767 2.80741 2.81592 2.84455 2.85588 3.07447 3.07942 3.08333 3.08659 3.08865 3.09539 3.11102 3.12092 3.13408 3.13997 3.14162 3.14779 3.15531 3.16118 3.16677 3.17527 3.17668 3.19194 3.23384 3.30938 3.31709 3.32747 3.33028 3.34979 3.35247 3.36400 3.38454 3.52788 3.69281 3.70158 3.71788 3.72564 3.72802 3.74851 3.75403 3.77905 3.79874 3.80684 3.81787 3.82811 3.84349 3.85143 3.86996 3.88530 3.90555 3.91475 3.92000 3.93833 3.94146 3.95208 3.95450 3.96135 3.96444 3.98278 4.09819 4.21313 4.24001 4.36771 4.65026 4.69233 5.00961 5.01877 5.02064 5.03541 5.04507 5.05354 5.06872 5.08734 5.12598 5.33924 5.36419 5.38000 5.39381 5.40554 5.44112 5.45462 5.46704 5.51505 5.57139 5.64315 5.67099 5.67858 5.69949 5.72299 5.74784 5.76709 5.79409 6.34190 6.35151 6.35985 6.41457 6.43122 6.47924 6.55452 6.64798 6.70427 14.56943 49.87727 49.89567 49.91109 49.92720 49.92981 49.94513 49.94998 49.95997 49.98264 66.83407 66.85557 66.85719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.037311 -0.493778 -0.474483 -0.448613 -0.828844 0.341707 0.399848 0.428311 0.309039 -0.772991 0.431340 -0.831944 0.389491 0.322856 0.411809 -0.739626 0.299505 -0.827399 0.419522 -0.646999 0.321614 -0.810463 0.377554 0.430048 -0.720183 0.380344 0.308744 -0.728012 0.406912 0.307379 -1.00000 1.6511 4.0284 -0.6185 4.3974 -118.0738 -117.8674 -93.1780 -0.1245 -15.7112 16.4546 -8.3674 -8.1610 16.5285 -0.1245 -15.7112 16.4546 77.1969 58.1359 -12.5317 -0.5969 32.4121 -34.4466 -14.2673 7.1495 12.6944 -12.2008 -2397.6293 -1756.4897 -1008.6558 -34.5813 -212.6063 10.4021 149.1279 -126.7422 49.5731 -762.8656 -523.7930 -426.8060 -5.5074 19.5948 9.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF66 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5944456 RMSD=1.410e-09 Dipole=-1.4361402,-0.9641171,-0.0332181 Quadrupole=-5.8264018,-15.7751197,21.6015214,1.4069931,-4.4370528,1.7301871 PG=C01 [X(B1F3H17O9)] 0 -0.96756981 -1.57129263 0.3034533094 0 0.1220309029 -1.0981802649 -0.5037587578 0 -2.1812181083 -1.1720412974 -0.3408253982 0 -0.9312894046 -2.9823590315 0.3221070837 0 -0.8255350272 -0.9850983571 1.6110017242 0 -1.522473317 -1.2701794453 2.2142360361 0 3.2623406798 -0.3115242695 0.3581368195 0 -0.1666240719 1.5995563056 -2.4309380186 0 2.9575317621 -1.0239921659 -1.8428351417 0 -1.6820752946 2.5383794278 -2.6147225163 0 -2.1086141221 2.2294992768 -1.7796703084 0 1.6788953166 2.3238591461 0.0681485166 0 1.3695008281 1.9429776986 -0.7811836369 0 -2.2317020915 2.1842972645 -3.3245523337 0 2.292233937 1.6478214704 0.4330651761 0 0.6592307073 1.1013283596 -2.2419908371 0 0.367458138 0.3164200806 -1.7535805352 0 3.3264754633 0.3249777679 1.0984653177 0 2.730598542 -0.042916423 1.786429529 0 2.8617778464 -1.5012289776 -1.0086176904 0 1.9051053091 -1.5011721544 -0.840643203 0 -0.6119589151 1.8394150238 1.5636521721 0 -0.6334856463 0.8655210099 1.6426175249 0 0.2052566064 2.029999291 1.049440965 0 -2.7049456062 1.6282280107 -0.2414225233 0 -1.9780421852 1.8223141225 0.3936519358 0 -2.6623056166 0.6623800223 -0.3342984024 0 1.5627344728 -0.692896691 3.0026084244 0 0.7287573957 -0.8323318171 2.5048162239 0 1.3655643714 0.0324223948 3.6083925537 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1058.0952576381 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317858761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436195 0.000000 1.430887 2.310186 0.000000 1.411656 2.311205 2.297619 0.000000 1.439958 2.320104 2.383790 2.379387 0.000000 2.012381 3.181426 2.640438 2.619391 0.964824 0.000000 4.413859 3.350110 5.555301 4.972041 4.328291 5.220974 0.000000 4.262944 3.327931 4.013591 5.399807 4.842714 5.625953 4.815492 0.000000 4.506941 3.136669 5.355810 4.862623 5.122704 6.049040 2.333409 4.121798 0.000000 5.090744 4.575536 4.380294 6.298190 5.568241 6.152189 6.434834 1.792138 5.900191 0.000000 4.481898 4.204424 3.694053 5.741692 4.845264 5.342528 6.314600 2.142966 6.021215 0.987246 0.000000 4.715014 3.802796 5.223893 5.918911 4.427388 5.269873 3.088145 3.189983 4.061389 4.305803 4.215278 0.000000 4.357572 3.298755 4.743929 5.547056 4.371998 5.259319 3.156529 2.280199 3.528719 3.609499 3.629925 0.980898 0.000000 5.372607 4.926621 4.491123 6.456279 6.031755 6.566170 7.069359 2.324869 6.278276 0.965050 1.550437 5.179061 4.415385 0.000000 4.583210 3.623251 5.344371 5.642870 4.247386 5.122430 2.187637 3.775027 3.572245 5.086967 4.960041 0.983044 1.553369 5.905378 0.000000 4.033444 2.854448 4.104971 5.077485 4.626365 5.499258 3.941192 0.982837 3.155709 2.772320 3.024479 2.805538 1.829430 3.271430 3.181396 0.000000 3.094697 1.903519 3.272177 4.108183 3.799684 4.672548 3.637858 1.546123 2.917731 3.143128 3.129135 3.011374 2.143673 3.565467 3.202938 0.969411 0.000000 4.760957 3.854992 5.886197 5.446996 4.383855 5.225110 0.978435 5.126693 3.256852 6.616078 6.438250 2.787759 3.159233 7.342581 1.806192 4.344601 4.109747 0.000000 4.267505 3.628108 5.470473 4.918738 3.683011 4.447225 1.547553 5.373807 3.766374 6.745733 6.426424 3.108086 3.519801 7.463715 2.209605 4.672048 4.271443 0.981687 0.000000 4.048499 2.814879 5.097658 4.283916 4.552480 5.446267 1.855766 4.561697 0.965838 6.288451 6.262400 4.146075 3.760476 6.700015 3.509893 3.625704 3.174972 2.826796 3.155340 0.000000 3.092917 1.858830 4.129913 3.404561 3.705846 4.597167 2.166662 4.054086 1.529605 5.686229 5.559643 3.938012 3.486054 6.071710 3.418825 3.207645 2.549795 3.019149 3.116001 0.971307 0.000000 3.653421 3.666387 3.893389 4.989280 2.832972 3.304826 4.592385 4.026488 5.704780 4.369498 3.683741 2.778350 3.071671 5.161110 3.122382 4.079659 3.779260 4.245137 3.842589 5.462904 4.824497 0.000000 2.800542 3.005638 3.237465 4.079046 1.860826 2.382911 4.267644 4.165408 5.349210 4.692861 3.968437 3.154807 3.323805 5.382030 3.261111 4.100842 3.582954 4.033557 3.487550 4.984719 4.267583 0.977327 0.000000 3.860223 3.493546 4.228613 5.190808 3.235536 3.902945 3.912339 3.526558 5.026643 4.152899 3.660283 1.794686 2.171226 5.009430 2.209401 3.449934 3.289315 3.556896 3.349251 4.874657 4.350986 0.984163 1.552854 0.000000 3.681344 3.936232 2.850558 4.972015 3.713911 3.978601 6.303223 3.352294 6.454645 2.739926 1.755946 4.449472 4.122078 3.168416 5.042531 3.949377 3.667032 6.314412 6.037388 6.431990 5.603997 2.771911 2.902116 3.208898 0.000000 3.541999 3.707417 3.089806 4.917895 3.269828 3.617400 5.658281 3.362910 6.120721 3.106552 2.214989 3.705495 3.549767 3.744385 4.274021 3.797584 3.518479 5.556679 5.252639 6.036237 5.258125 1.798715 2.069589 2.289102 0.984570 0.000000 2.875439 3.298609 1.896468 4.087959 3.141990 3.395443 6.043955 3.391552 6.058226 3.111360 2.202620 4.665673 4.253834 3.382790 5.109540 3.855460 3.363557 6.167021 5.837666 5.970880 5.079231 3.031757 2.839995 3.465260 0.971240 1.530874 0.000000 3.802559 3.812413 5.042352 4.318203 2.779529 3.236247 3.166597 6.145685 5.053059 7.247368 6.699954 4.210150 4.615437 7.918899 3.551575 5.616172 5.006869 2.787940 1.807062 4.293117 3.942221 3.634899 3.016890 3.615491 5.841614 5.066561 5.551818 0.000000 2.875689 3.080636 4.084242 3.484622 1.799463 2.311750 3.361327 5.574716 4.889401 6.586614 5.981832 4.098982 4.348642 7.200410 3.589954 5.126017 4.425394 3.172590 2.268617 4.164303 3.608773 3.133934 2.341324 3.253477 5.038502 4.339461 4.668409 0.981202 0.000000 4.351786 4.442345 5.443043 5.016385 3.134619 3.461388 3.778918 6.424720 5.776353 7.368520 6.777041 4.228733 4.787339 8.101643 3.681159 5.989028 5.461467 3.198515 2.277837 5.089944 4.736764 3.369983 2.924812 3.447443 5.825523 4.971717 5.671454 0.965369 1.539871 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0869,1.8928,-.4659;-.2883,.6198,-1.0996;1.3136,2.1806,-.5212;-.7616,2.879,-1.2176;-.5689,1.7853,.8868;-.4748,2.6136,1.3725;-2.6939,-1.665,-.6345;2.0927,-1.7044,-1.16;-1.7095,-1.6375,-2.7499;3.7362,-1.4685,-.4856;3.5045,-.7237,.1196;-.1799,-2.6249,.8805;.2948,-2.4176,.0476;4.3336,-1.0855,-1.1396;-1.1216,-2.4211,.6854;1.1595,-1.8154,-1.4479;.7821,-.9233,-1.4102;-2.8168,-1.9321,.2987;-2.877,-1.083,.7878;-2.2634,-.9827,-2.3057;-1.6333,-.3256,-1.9671;.5733,-.373,2.323;.1099,.3573,1.8679;.3032,-1.1831,1.8337;2.9219,.5513,1.1771;2.1569,.1469,1.6467;2.4987,1.1828,.5726;-2.898,.4902,1.6766;-2.0958,.9654,1.371;-2.7201,.2842,2.6028; 0.4760733 0.4008564 0.3309090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 398 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59444555568 -1012.59444556 1 1.009320547933e+03 -4.533179261978e+03 1.453189514943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3276.700S Tue Aug 1 19:43:24 2023 -24.65057 -24.64161 -24.63646 -19.12909 -19.12233 -19.12012 -19.11991 -19.11585 -19.11491 -19.10888 -19.10877 -19.10680 -6.85433 -1.19734 -1.15678 -1.14896 -1.01967 -1.01733 -1.01572 -1.00709 -1.00466 -1.00289 -0.99473 -0.99029 -0.98298 -0.58083 -0.53740 -0.53532 -0.53143 -0.52878 -0.52510 -0.52227 -0.51950 -0.51658 -0.51207 -0.49720 -0.49202 -0.43879 -0.42732 -0.42233 -0.41522 -0.41040 -0.40517 -0.39902 -0.39736 -0.39377 -0.39098 -0.38913 -0.38062 -0.37814 -0.36750 -0.35338 -0.32532 -0.32314 -0.32124 -0.31924 -0.31707 -0.31526 -0.31102 -0.30943 -0.30727 -0.00411 0.02269 0.02544 0.02969 0.06485 0.06881 0.07358 0.08373 0.08722 0.10683 0.11568 0.12612 0.12730 0.13148 0.13477 0.13751 0.14252 0.15344 0.16121 0.16450 0.16877 0.17586 0.17909 0.18161 0.18196 0.19122 0.20111 0.20668 0.21552 0.21714 0.21922 0.22270 0.23338 0.23850 0.24136 0.24801 0.25120 0.25635 0.26281 0.26582 0.26873 0.27302 0.27808 0.27983 0.28437 0.28667 0.29035 0.29620 0.29715 0.30195 0.30430 0.31122 0.31684 0.32389 0.32467 0.34001 0.34726 0.35478 0.37176 0.38224 0.40097 0.41396 0.42264 0.43119 0.43981 0.46941 0.47987 0.48103 0.49395 0.49831 0.52128 0.52802 0.52973 0.54104 0.54756 0.55711 0.56177 0.56919 0.57449 0.58754 0.59132 0.60032 0.61192 0.62218 0.63155 0.64326 0.65092 0.66545 0.66981 0.68946 0.69441 0.70095 0.72584 0.79035 0.95296 0.96018 0.97159 0.97680 0.98282 0.99106 0.99623 1.00752 1.01220 1.02239 1.02978 1.04097 1.04688 1.05909 1.06551 1.07115 1.07526 1.08714 1.09253 1.09612 1.10576 1.11103 1.11463 1.13081 1.13630 1.14326 1.16324 1.17481 1.22260 1.23812 1.24334 1.24846 1.26580 1.28063 1.28869 1.29416 1.30384 1.32742 1.33025 1.33448 1.34431 1.35093 1.36319 1.37077 1.37494 1.38327 1.39583 1.40196 1.41613 1.41702 1.42533 1.43291 1.43763 1.44060 1.46049 1.47100 1.47466 1.48849 1.49006 1.50222 1.50699 1.51860 1.54084 1.55078 1.56276 1.58216 1.59666 1.62357 1.63037 1.64959 1.65545 1.66750 1.68037 1.70604 1.70933 1.72990 1.73513 1.75503 1.77140 1.78547 1.81340 1.81772 1.82804 1.85536 1.96742 2.03061 2.03373 2.04167 2.05771 2.08197 2.14548 2.16951 2.21061 2.23783 2.26008 2.28513 2.30472 2.31051 2.32103 2.35205 2.36640 2.37153 2.39684 2.41582 2.45428 2.46572 2.52185 2.59650 2.60438 2.61617 2.67651 2.70410 2.70996 2.72885 2.73320 2.74202 2.76002 2.76884 2.78370 2.79767 2.80741 2.81592 2.84455 2.85588 3.07447 3.07942 3.08333 3.08659 3.08865 3.09539 3.11102 3.12092 3.13408 3.13997 3.14162 3.14779 3.15531 3.16118 3.16677 3.17527 3.17668 3.19194 3.23384 3.30938 3.31709 3.32747 3.33028 3.34979 3.35247 3.36400 3.38454 3.52788 3.69281 3.70158 3.71788 3.72564 3.72802 3.74851 3.75403 3.77905 3.79874 3.80684 3.81787 3.82811 3.84349 3.85143 3.86996 3.88530 3.90555 3.91475 3.92000 3.93833 3.94146 3.95208 3.95450 3.96135 3.96444 3.98278 4.09819 4.21313 4.24001 4.36771 4.65026 4.69233 5.00961 5.01877 5.02064 5.03541 5.04507 5.05354 5.06872 5.08734 5.12598 5.33924 5.36419 5.38000 5.39381 5.40554 5.44112 5.45462 5.46704 5.51505 5.57139 5.64315 5.67099 5.67858 5.69949 5.72299 5.74784 5.76709 5.79409 6.34190 6.35151 6.35985 6.41457 6.43122 6.47924 6.55452 6.64798 6.70427 14.56943 49.87727 49.89567 49.91109 49.92720 49.92981 49.94513 49.94998 49.95997 49.98264 66.83407 66.85557 66.85719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.037311 -0.493778 -0.474483 -0.448613 -0.828844 0.341707 0.399848 0.428311 0.309039 -0.772991 0.431340 -0.831944 0.389491 0.322856 0.411809 -0.739626 0.299505 -0.827399 0.419522 -0.646999 0.321614 -0.810463 0.377554 0.430048 -0.720183 0.380344 0.308744 -0.728012 0.406912 0.307379 -1.00000 1.6511 4.0284 -0.6185 4.3974 -118.0738 -117.8674 -93.1780 -0.1245 -15.7112 16.4546 -8.3674 -8.1610 16.5285 -0.1245 -15.7112 16.4546 77.1969 58.1359 -12.5317 -0.5969 32.4121 -34.4466 -14.2673 7.1495 12.6944 -12.2008 -2397.6293 -1756.4897 -1008.6558 -34.5813 -212.6063 10.4021 149.1279 -126.7422 49.5731 -762.8656 -523.7930 -426.8060 -5.5074 19.5948 9.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF66 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5944456 RMSD=1.411e-09 Dipole=-1.4361402,-0.9641171,-0.0332181 Quadrupole=-5.8264018,-15.7751197,21.6015214,1.4069931,-4.4370528,1.7301871 PG=C01 [X(B1F3H17O9)] 0 -0.96756981 -1.57129263 0.3034533094 0 0.1220309029 -1.0981802649 -0.5037587578 0 -2.1812181083 -1.1720412974 -0.3408253982 0 -0.9312894046 -2.9823590315 0.3221070837 0 -0.8255350272 -0.9850983571 1.6110017242 0 -1.522473317 -1.2701794453 2.2142360361 0 3.2623406798 -0.3115242695 0.3581368195 0 -0.1666240719 1.5995563056 -2.4309380186 0 2.9575317621 -1.0239921659 -1.8428351417 0 -1.6820752946 2.5383794278 -2.6147225163 0 -2.1086141221 2.2294992768 -1.7796703084 0 1.6788953166 2.3238591461 0.0681485166 0 1.3695008281 1.9429776986 -0.7811836369 0 -2.2317020915 2.1842972645 -3.3245523337 0 2.292233937 1.6478214704 0.4330651761 0 0.6592307073 1.1013283596 -2.2419908371 0 0.367458138 0.3164200806 -1.7535805352 0 3.3264754633 0.3249777679 1.0984653177 0 2.730598542 -0.042916423 1.786429529 0 2.8617778464 -1.5012289776 -1.0086176904 0 1.9051053091 -1.5011721544 -0.840643203 0 -0.6119589151 1.8394150238 1.5636521721 0 -0.6334856463 0.8655210099 1.6426175249 0 0.2052566064 2.029999291 1.049440965 0 -2.7049456062 1.6282280107 -0.2414225233 0 -1.9780421852 1.8223141225 0.3936519358 0 -2.6623056166 0.6623800223 -0.3342984024 0 1.5627344728 -0.692896691 3.0026084244 0 0.7287573957 -0.8323318171 2.5048162239 0 1.3655643714 0.0324223948 3.6083925537 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9676,-1.5713,.3035;.122,-1.0982,-.5038;-2.1812,-1.172,-.3408;-.9313,-2.9824,.3221;-.8255,-.9851,1.611;-1.5225,-1.2702,2.2142;3.2623,-.3115,.3581;-.1666,1.5996,-2.4309;2.9575,-1.024,-1.8428;-1.6821,2.5384,-2.6147;-2.1086,2.2295,-1.7797;1.6789,2.3239,.0681;1.3695,1.943,-.7812;-2.2317,2.1843,-3.3246;2.2922,1.6478,.4331;.6592,1.1013,-2.242;.3675,.3164,-1.7536;3.3265,.325,1.0985;2.7306,-.0429,1.7864;2.8618,-1.5012,-1.0086;1.9051,-1.5012,-.8406;-.612,1.8394,1.5637;-.6335,.8655,1.6426;.2053,2.03,1.0494;-2.7049,1.6282,-.2414;-1.978,1.8223,.3937;-2.6623,.6624,-.3343;1.5627,-.6929,3.0026;.7288,-.8323,2.5048;1.3656,.0324,3.6084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF66 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1058.0952576381 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317858761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436195 0.000000 1.430887 2.310186 0.000000 1.411656 2.311205 2.297619 0.000000 1.439958 2.320104 2.383790 2.379387 0.000000 2.012381 3.181426 2.640438 2.619391 0.964824 0.000000 4.413859 3.350110 5.555301 4.972041 4.328291 5.220974 0.000000 4.262944 3.327931 4.013591 5.399807 4.842714 5.625953 4.815492 0.000000 4.506941 3.136669 5.355810 4.862623 5.122704 6.049040 2.333409 4.121798 0.000000 5.090744 4.575536 4.380294 6.298190 5.568241 6.152189 6.434834 1.792138 5.900191 0.000000 4.481898 4.204424 3.694053 5.741692 4.845264 5.342528 6.314600 2.142966 6.021215 0.987246 0.000000 4.715014 3.802796 5.223893 5.918911 4.427388 5.269873 3.088145 3.189983 4.061389 4.305803 4.215278 0.000000 4.357572 3.298755 4.743929 5.547056 4.371998 5.259319 3.156529 2.280199 3.528719 3.609499 3.629925 0.980898 0.000000 5.372607 4.926621 4.491123 6.456279 6.031755 6.566170 7.069359 2.324869 6.278276 0.965050 1.550437 5.179061 4.415385 0.000000 4.583210 3.623251 5.344371 5.642870 4.247386 5.122430 2.187637 3.775027 3.572245 5.086967 4.960041 0.983044 1.553369 5.905378 0.000000 4.033444 2.854448 4.104971 5.077485 4.626365 5.499258 3.941192 0.982837 3.155709 2.772320 3.024479 2.805538 1.829430 3.271430 3.181396 0.000000 3.094697 1.903519 3.272177 4.108183 3.799684 4.672548 3.637858 1.546123 2.917731 3.143128 3.129135 3.011374 2.143673 3.565467 3.202938 0.969411 0.000000 4.760957 3.854992 5.886197 5.446996 4.383855 5.225110 0.978435 5.126693 3.256852 6.616078 6.438250 2.787759 3.159233 7.342581 1.806192 4.344601 4.109747 0.000000 4.267505 3.628108 5.470473 4.918738 3.683011 4.447225 1.547553 5.373807 3.766374 6.745733 6.426424 3.108086 3.519801 7.463715 2.209605 4.672048 4.271443 0.981687 0.000000 4.048499 2.814879 5.097658 4.283916 4.552480 5.446267 1.855766 4.561697 0.965838 6.288451 6.262400 4.146075 3.760476 6.700015 3.509893 3.625704 3.174972 2.826796 3.155340 0.000000 3.092917 1.858830 4.129913 3.404561 3.705846 4.597167 2.166662 4.054086 1.529605 5.686229 5.559643 3.938012 3.486054 6.071710 3.418825 3.207645 2.549795 3.019149 3.116001 0.971307 0.000000 3.653421 3.666387 3.893389 4.989280 2.832972 3.304826 4.592385 4.026488 5.704780 4.369498 3.683741 2.778350 3.071671 5.161110 3.122382 4.079659 3.779260 4.245137 3.842589 5.462904 4.824497 0.000000 2.800542 3.005638 3.237465 4.079046 1.860826 2.382911 4.267644 4.165408 5.349210 4.692861 3.968437 3.154807 3.323805 5.382030 3.261111 4.100842 3.582954 4.033557 3.487550 4.984719 4.267583 0.977327 0.000000 3.860223 3.493546 4.228613 5.190808 3.235536 3.902945 3.912339 3.526558 5.026643 4.152899 3.660283 1.794686 2.171226 5.009430 2.209401 3.449934 3.289315 3.556896 3.349251 4.874657 4.350986 0.984163 1.552854 0.000000 3.681344 3.936232 2.850558 4.972015 3.713911 3.978601 6.303223 3.352294 6.454645 2.739926 1.755946 4.449472 4.122078 3.168416 5.042531 3.949377 3.667032 6.314412 6.037388 6.431990 5.603997 2.771911 2.902116 3.208898 0.000000 3.541999 3.707417 3.089806 4.917895 3.269828 3.617400 5.658281 3.362910 6.120721 3.106552 2.214989 3.705495 3.549767 3.744385 4.274021 3.797584 3.518479 5.556679 5.252639 6.036237 5.258125 1.798715 2.069589 2.289102 0.984570 0.000000 2.875439 3.298609 1.896468 4.087959 3.141990 3.395443 6.043955 3.391552 6.058226 3.111360 2.202620 4.665673 4.253834 3.382790 5.109540 3.855460 3.363557 6.167021 5.837666 5.970880 5.079231 3.031757 2.839995 3.465260 0.971240 1.530874 0.000000 3.802559 3.812413 5.042352 4.318203 2.779529 3.236247 3.166597 6.145685 5.053059 7.247368 6.699954 4.210150 4.615437 7.918899 3.551575 5.616172 5.006869 2.787940 1.807062 4.293117 3.942221 3.634899 3.016890 3.615491 5.841614 5.066561 5.551818 0.000000 2.875689 3.080636 4.084242 3.484622 1.799463 2.311750 3.361327 5.574716 4.889401 6.586614 5.981832 4.098982 4.348642 7.200410 3.589954 5.126017 4.425394 3.172590 2.268617 4.164303 3.608773 3.133934 2.341324 3.253477 5.038502 4.339461 4.668409 0.981202 0.000000 4.351786 4.442345 5.443043 5.016385 3.134619 3.461388 3.778918 6.424720 5.776353 7.368520 6.777041 4.228733 4.787339 8.101643 3.681159 5.989028 5.461467 3.198515 2.277837 5.089944 4.736764 3.369983 2.924812 3.447443 5.825523 4.971717 5.671454 0.965369 1.539871 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0869,1.8928,-.4659;-.2883,.6198,-1.0996;1.3136,2.1806,-.5212;-.7616,2.879,-1.2176;-.5689,1.7853,.8868;-.4748,2.6136,1.3725;-2.6939,-1.665,-.6345;2.0927,-1.7044,-1.16;-1.7095,-1.6375,-2.7499;3.7362,-1.4685,-.4856;3.5045,-.7237,.1196;-.1799,-2.6249,.8805;.2948,-2.4176,.0476;4.3336,-1.0855,-1.1396;-1.1216,-2.4211,.6854;1.1595,-1.8154,-1.4479;.7821,-.9233,-1.4102;-2.8168,-1.9321,.2987;-2.877,-1.083,.7878;-2.2634,-.9827,-2.3057;-1.6333,-.3256,-1.9671;.5733,-.373,2.323;.1099,.3573,1.8679;.3032,-1.1831,1.8337;2.9219,.5513,1.1771;2.1569,.1469,1.6467;2.4987,1.1828,.5726;-2.898,.4902,1.6766;-2.0958,.9654,1.371;-2.7201,.2842,2.6028; 0.4760733 0.4008564 0.3309090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.90D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 721 721 721 724 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60101106951 -1012.63976195506 -0.038750885542 -1012.63994318855 -0.000181233498 -1012.64009319324 -0.000150004685 -1012.64010342239 -0.000010229154 -1012.64010442201 -0.000000999614 -1012.64010444570 -0.000000023692 -1012.64010445804 -0.000000012338 -1012.64010445810 -0.000000000061 -1012.64010446 9 1.009187497446e+03 -4.533612049254e+03 1.453709693804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2660.500S Tue Aug 1 19:48:57 2023 -24.64878 -24.63973 -24.63467 -19.12885 -19.12203 -19.11985 -19.11795 -19.11548 -19.11461 -19.10852 -19.10850 -19.10647 -6.84417 -1.19380 -1.15398 -1.14597 -1.01837 -1.01597 -1.01424 -1.00569 -1.00338 -1.00104 -0.99344 -0.98890 -0.98167 -0.57757 -0.53529 -0.53372 -0.52994 -0.52722 -0.52358 -0.52081 -0.51825 -0.51525 -0.51019 -0.49443 -0.48933 -0.43768 -0.42654 -0.42190 -0.41464 -0.40970 -0.40486 -0.39887 -0.39709 -0.39362 -0.39070 -0.38884 -0.38056 -0.37790 -0.36672 -0.35231 -0.32551 -0.32311 -0.32138 -0.31891 -0.31719 -0.31534 -0.31110 -0.30944 -0.30737 -0.00451 0.02203 0.02476 0.02908 0.06374 0.06715 0.07235 0.08204 0.08568 0.10500 0.11309 0.12413 0.12468 0.12929 0.13266 0.13544 0.13932 0.15116 0.15935 0.16077 0.16655 0.17340 0.17543 0.17832 0.17914 0.18712 0.19714 0.20353 0.21079 0.21210 0.21356 0.21787 0.22585 0.23499 0.23571 0.24061 0.24289 0.24782 0.25348 0.25701 0.26275 0.26761 0.26951 0.27280 0.27579 0.27802 0.28388 0.28559 0.29175 0.29690 0.30039 0.30270 0.30671 0.31182 0.31763 0.32168 0.33584 0.34146 0.35302 0.37675 0.38704 0.39353 0.40822 0.41093 0.41487 0.42657 0.43201 0.45262 0.46041 0.46940 0.47890 0.49209 0.49832 0.50028 0.50633 0.51425 0.52477 0.53454 0.53681 0.54155 0.55294 0.56075 0.56575 0.56826 0.57698 0.58006 0.58939 0.59509 0.59981 0.60501 0.61761 0.62000 0.62496 0.63351 0.64781 0.66197 0.66353 0.67526 0.68379 0.68811 0.69134 0.70078 0.71046 0.72556 0.73426 0.74066 0.74757 0.75515 0.75924 0.76596 0.77645 0.79426 0.80779 0.81249 0.82038 0.83311 0.84167 0.85291 0.86923 0.87109 0.87982 0.89090 0.89690 0.90571 0.90582 0.91058 0.91546 0.92786 0.93317 0.94165 0.94730 0.95562 0.96772 0.97230 0.97775 0.98807 0.99478 0.99856 1.00533 1.00975 1.01777 1.02624 1.03297 1.03708 1.04634 1.05041 1.05900 1.05962 1.06616 1.07334 1.07672 1.08352 1.08710 1.09114 1.09666 1.10216 1.11495 1.12188 1.12779 1.13075 1.14586 1.14869 1.15344 1.15908 1.16456 1.17559 1.18956 1.19265 1.20043 1.20454 1.21236 1.21992 1.23718 1.24334 1.25482 1.27020 1.27358 1.27832 1.30036 1.31151 1.31481 1.32727 1.32955 1.33299 1.33987 1.34240 1.34689 1.35734 1.35976 1.36750 1.38113 1.38721 1.39661 1.40592 1.41066 1.42386 1.42918 1.43698 1.45018 1.45561 1.46162 1.46787 1.47473 1.48664 1.51430 1.51924 1.52522 1.53456 1.54280 1.54509 1.56082 1.57068 1.58448 1.58830 1.59615 1.60980 1.61555 1.63136 1.63614 1.64542 1.65869 1.66914 1.67844 1.68742 1.71668 1.72875 1.74287 1.76933 1.77268 1.78730 1.79485 1.80206 1.82559 1.84459 1.88343 1.90027 1.90934 1.92329 1.95142 1.96680 1.97123 2.01850 2.04117 2.06059 2.09405 2.10505 2.12824 2.15370 2.18880 2.21079 2.21859 2.23010 2.23604 2.26131 2.26405 2.27986 2.28840 2.29393 2.30661 2.34484 2.37347 2.40717 2.43202 2.53731 2.58966 2.64783 2.67454 2.68315 2.71454 2.73293 2.74214 2.75597 2.76245 2.77079 2.77852 2.79171 2.79598 2.83281 2.84433 2.86117 2.87447 2.88457 2.91453 2.92673 2.95134 2.96765 3.05415 3.09864 3.10525 3.14607 3.16093 3.17020 3.18772 3.19860 3.21281 3.22202 3.23897 3.24308 3.25085 3.25832 3.26855 3.29462 3.31992 3.32439 3.32730 3.34197 3.35396 3.36718 3.37271 3.38752 3.40560 3.41901 3.43176 3.43513 3.45022 3.45435 3.46964 3.48175 3.49374 3.51004 3.52659 3.52758 3.54008 3.54680 3.55453 3.58091 3.59262 3.59653 3.61024 3.62883 3.63535 3.65769 3.67827 3.79706 3.81497 3.82951 3.84859 3.91737 3.94633 3.95582 3.96466 4.00851 4.01808 4.02778 4.05145 4.07653 4.09018 4.09887 4.12153 4.12799 4.14661 4.15778 4.16403 4.16909 4.19235 4.20722 4.22109 4.24998 4.25346 4.28427 4.30575 4.33029 4.33541 4.34324 4.36471 4.37525 4.41359 4.41519 4.43168 4.64680 4.64964 4.65727 4.66698 4.67645 4.68393 4.69964 4.70665 4.71612 4.72984 4.74135 4.74753 4.76469 4.77512 4.77655 4.79297 4.80073 4.82881 4.85905 4.86690 4.88700 4.89553 4.90940 4.91524 4.92510 4.92662 4.97332 4.97930 5.00642 5.01337 5.01870 5.02474 5.03088 5.03278 5.03444 5.04018 5.04611 5.05333 5.06073 5.08964 5.11483 5.13662 5.15803 5.16397 5.17352 5.19367 5.20185 5.21635 5.21836 5.23011 5.23580 5.27577 5.27931 5.28876 5.29876 5.30339 5.30694 5.32430 5.32920 5.34544 5.36034 5.36228 5.37164 5.37556 5.38314 5.39187 5.39735 5.40822 5.42741 5.43255 5.43954 5.44682 5.45245 5.45858 5.47025 5.48365 5.49722 5.50121 5.51550 5.53738 5.57717 5.58503 5.59174 5.59474 5.59876 5.60649 5.61460 5.62143 5.63089 5.65595 5.65703 5.67011 5.68013 5.69301 5.71682 5.73043 5.74915 5.76428 5.78105 5.81255 5.83509 5.83943 5.85769 5.90225 5.92741 5.94869 5.96175 5.98966 5.99922 6.15035 6.43219 6.45944 6.51423 6.55173 6.55837 6.60314 6.65417 6.65716 6.66256 6.67782 6.69170 6.71335 6.75618 6.77492 6.81972 6.85845 6.87515 6.92206 6.93648 6.94733 6.96416 6.96992 6.97411 6.99833 7.00598 7.00865 7.01493 7.02220 7.05420 7.05734 7.07574 7.09339 7.11201 7.11820 7.12740 7.13983 7.15306 7.17070 7.24845 7.33392 7.37429 7.39209 7.43799 7.45347 7.65474 8.06162 8.08620 14.36072 14.37264 14.37476 14.38252 14.38488 14.38866 14.39336 14.39480 14.40016 14.40333 14.40476 14.40579 14.40915 14.41444 14.42360 14.43282 14.44309 14.44926 14.45679 14.46870 14.47279 14.47565 14.47824 14.49246 14.49897 14.53461 14.59071 14.67344 14.67626 14.67791 14.68083 14.68549 14.70365 14.70657 14.71088 14.72251 15.01801 15.06671 15.08038 15.08350 15.08384 15.08610 15.09104 15.09220 15.09472 16.02060 19.34725 19.35437 19.37161 19.37529 19.39886 19.40146 19.41445 19.43282 19.45269 19.47242 19.53767 19.57595 19.62581 19.65293 19.68247 50.01834 50.03094 50.04052 50.05421 50.06351 50.06620 50.07325 50.09389 50.19253 67.00241 67.06735 67.07648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.357385 -0.509072 -0.525119 -0.536292 -1.012688 0.303665 0.429752 0.462452 0.290110 -0.822343 0.508333 -0.875715 0.424007 0.295201 0.436358 -0.804230 0.333120 -0.883790 0.463162 -0.704887 0.392547 -0.901913 0.456989 0.445713 -0.795748 0.430957 0.335871 -0.805697 0.517777 0.294095 -1.00000 1.5425 3.6546 -0.5101 3.9995 -116.1806 -116.1922 -92.2887 -0.2093 -14.9817 16.0396 -7.9601 -7.9717 15.9318 -0.2093 -14.9817 16.0396 73.4990 53.5778 -11.2816 -0.0268 29.9070 -33.4142 -13.8417 5.7328 12.7915 -11.8287 -2367.1558 -1737.3284 -1000.4174 -33.7736 -205.0117 9.8543 145.0261 -120.4657 48.1866 -750.2150 -517.1174 -422.3388 -4.7646 18.2133 9.7506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF66 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6401045 RMSD=5.921e-09 Dipole=-1.3201979,-0.8558953,-0.0223706 Quadrupole=-5.5933256,-15.2295176,20.8228432,1.1931223,-4.3769404,1.592343 PG=C01 [X(B1F3H17O9)] 0 -0.96756981 -1.57129263 0.3034533094 0 0.1220309029 -1.0981802649 -0.5037587578 0 -2.1812181083 -1.1720412974 -0.3408253982 0 -0.9312894046 -2.9823590315 0.3221070837 0 -0.8255350272 -0.9850983571 1.6110017242 0 -1.522473317 -1.2701794453 2.2142360361 0 3.2623406798 -0.3115242695 0.3581368195 0 -0.1666240719 1.5995563056 -2.4309380186 0 2.9575317621 -1.0239921659 -1.8428351417 0 -1.6820752946 2.5383794278 -2.6147225163 0 -2.1086141221 2.2294992768 -1.7796703084 0 1.6788953166 2.3238591461 0.0681485166 0 1.3695008281 1.9429776986 -0.7811836369 0 -2.2317020915 2.1842972645 -3.3245523337 0 2.292233937 1.6478214704 0.4330651761 0 0.6592307073 1.1013283596 -2.2419908371 0 0.367458138 0.3164200806 -1.7535805352 0 3.3264754633 0.3249777679 1.0984653177 0 2.730598542 -0.042916423 1.786429529 0 2.8617778464 -1.5012289776 -1.0086176904 0 1.9051053091 -1.5011721544 -0.840643203 0 -0.6119589151 1.8394150238 1.5636521721 0 -0.6334856463 0.8655210099 1.6426175249 0 0.2052566064 2.029999291 1.049440965 0 -2.7049456062 1.6282280107 -0.2414225233 0 -1.9780421852 1.8223141225 0.3936519358 0 -2.6623056166 0.6623800223 -0.3342984024 0 1.5627344728 -0.692896691 3.0026084244 0 0.7287573957 -0.8323318171 2.5048162239 0 1.3655643714 0.0324223948 3.6083925537