Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF22 gas 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 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:-.9019,-1.2966,-.2457;-.6201,-2.5582,.2944;-.7145,-.3052,.7598;.0463,-1.0511,-1.2803;-2.2523,-1.1841,-.7208;-2.5044,-1.9641,-1.2162;-1.3171,1.6341,-2.5288;2.1667,1.9915,.6554;2.907,-1.4558,.171;-2.4921,2.4979,.6256;-1.5529,2.6694,.4339;1.5913,-.1258,2.8949;2.0962,.5102,2.3397;-2.4759,1.6353,1.0486;.706,-.1105,2.522;2.8702,1.4677,1.0619;3.0315,.7367,.4304;-.3471,1.7125,-2.6803;-.0426,.8017,-2.6329;3.0125,-.7944,-.5439;2.1565,-.8126,-.9824;.2605,2.2984,-.0803;.1449,2.2274,-1.0553;.1084,1.3937,.2201;-2.9368,1.2995,-1.9297;-2.7952,.399,-1.5891;-2.9513,1.8401,-1.1212;2.3027,-2.4449,1.5634;2.1105,-1.6898,2.1584;1.438,-2.7129,1.2376; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229310/Gau-31206.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229310/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF22 gas 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 R32 R33 R34 1 1 1 1 3 4 5 5 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 24 21 6 26 18 25 16 22 24 20 28 11 14 27 22 13 15 29 16 17 20 19 23 21 23 24 26 27 29 30 1.401 1.4244 1.4246 1.436 1.9633 2.1445 0.9578 1.8853 0.9849 1.7591 0.9667 2.0661 2.1871 0.9796 1.8117 0.9738 0.9609 1.9222 1.9211 0.9837 0.9607 1.805 1.7744 0.9794 1.8149 0.9615 1.7741 0.9619 0.9844 0.9653 0.9732 0.9727 0.9804 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 16 16 20 11 11 14 10 13 13 15 8 8 13 7 7 19 9 9 17 4 8 8 11 11 23 18 3 3 7 7 26 10 9 9 29 1 1 1 1 1 1 3 4 5 5 5 8 8 9 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 22 22 23 24 24 25 25 25 27 28 28 28 3 4 5 4 5 5 24 21 6 26 26 22 24 28 14 27 27 22 15 29 29 13 17 17 19 23 23 17 21 21 20 11 23 23 24 24 22 8 22 26 27 27 25 29 30 30 109.1536 107.5346 112.786 107.7678 107.621 111.8463 117.6055 124.9734 110.7823 119.2705 111.7077 154.3721 128.3527 164.882 103.2151 96.4219 95.5605 158.2902 104.0933 100.5038 96.9222 106.1208 104.6655 97.6666 103.2345 98.9417 98.1623 100.3073 102.9533 105.664 160.2313 143.5345 116.7676 99.6817 87.0727 102.8366 163.8762 125.1882 164.2701 99.2779 101.0141 103.0341 160.3819 96.3937 101.0463 104.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 12 16 5 12 18 12 16 5 12 7 13 17 26 29 7 13 17 26 29 25 16 20 25 28 25 16 20 25 28 1 1 3 8 1 1 1 3 8 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8899 168.2879 168.9107 168.2597 175.1252 183.7742 185.8314 182.8702 172.8527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 15 15 29 29 13 13 15 15 8 8 13 13 19 19 23 23 22 22 24 24 16 16 16 28 28 20 20 14 27 11 14 10 10 10 7 19 9 17 8 11 24 11 23 7 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 18 18 20 20 22 22 22 22 22 25 25 3 3 3 4 4 4 5 5 5 5 5 5 24 24 21 25 25 25 25 16 16 16 16 28 28 28 28 20 20 20 20 25 25 25 25 16 16 16 16 22 22 24 20 20 28 28 11 11 27 27 22 22 22 23 23 21 21 23 23 23 24 24 27 27 24 24 24 21 21 21 6 26 6 26 6 26 8 22 20 7 27 7 27 8 17 8 17 9 30 9 30 9 21 9 21 26 27 26 27 13 17 13 17 11 23 3 17 21 29 30 22 22 25 25 8 23 24 22 22 4 4 18 18 18 3 3 10 10 140.8135 24.3126 -96.4695 -65.4989 52.0545 170.1502 -44.1558 -175.9327 -164.6081 63.6151 77.2086 -54.5683 -105.0039 91.7331 7.1296 29.9327 -71.9474 -101.7264 156.3936 22.1411 -84.257 120.1012 13.7032 -14.7656 -115.9488 90.0231 -11.1601 -125.8909 -20.7101 -19.3021 85.8787 14.3798 118.585 -84.3466 19.8586 -40.4482 62.213 -38.8186 63.8426 79.6858 -98.4566 6.3724 61.8013 -47.0686 -50.8926 54.8786 37.9864 -59.2863 56.2457 -47.7646 -102.1708 76.1467 -26.3834 48.9565 -55.9174 28.1606 -76.6235 115.3704 -63.5097 25.6732 20.8959 -78.3725 -61.8392 40.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1065.3661943834 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= 2.48D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 23 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00158 0.00526 0.00579 0.00618 0.00667 0.00769 0.00858 0.00889 0.01076 0.01232 0.01500 0.01584 0.01686 0.01819 0.02186 0.02229 0.02451 0.02663 0.03554 0.03753 0.03944 0.04116 0.04454 0.04904 0.05030 0.05206 0.05338 0.05602 0.05717 0.06008 0.06122 0.06386 0.06419 0.06516 0.06877 0.06932 0.06996 0.07043 0.07531 0.07956 0.08497 0.08717 0.09516 0.09598 0.09752 0.10031 0.10325 0.10536 0.11095 0.11410 0.12413 0.12600 0.13178 0.13819 0.14601 0.15813 0.16289 0.17946 0.18418 0.18563 0.19173 0.38071 0.40249 0.40526 0.45649 0.46355 0.47246 0.48094 0.48645 0.49042 0.49772 0.50908 0.51256 0.51397 0.51810 0.52015 0.54177 0.55253 0.55318 0.55425 0.55964 0.59568 0.67285 -2.87555377e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66863 2.72324 2.72598 2.70641 3.61895 3.72095 1.81339 3.53299 1.85705 3.46416 1.83641 3.77299 4.05211 1.85297 3.51243 1.84380 1.82551 3.66357 3.71769 1.85834 1.82653 3.49679 3.45153 1.85331 3.50146 1.82828 3.47334 1.82946 1.85793 1.83267 1.84471 1.84301 1.85364 1.82912 1.90796 1.88076 1.96798 1.85252 1.89477 1.95600 1.95964 2.18628 1.93531 2.08417 2.09205 2.66961 2.20213 2.83463 1.78950 1.73078 1.68199 2.66895 1.81080 1.79324 1.70470 1.86319 1.82401 1.69998 1.79837 1.75657 1.66180 1.78785 1.79343 1.81331 2.83315 2.44185 2.07688 1.76307 1.46335 1.78881 2.77670 2.20772 2.83987 1.70623 1.79296 1.79695 2.76380 1.68073 1.73877 1.80181 2.86807 2.92274 2.90729 2.89749 2.86699 3.05037 3.22656 3.25012 3.16306 3.00933 2.33248 0.30836 -1.79741 -0.88401 1.15840 -3.05908 -0.58680 -3.13133 -2.70362 1.03504 1.53907 -1.00545 -1.80990 1.95006 -0.28088 0.66392 -1.13537 -1.81251 2.67138 0.40896 -1.44269 2.13420 0.28255 -0.28824 -2.02543 1.53682 -0.20037 -2.25781 -0.42478 -0.39217 1.44086 0.11060 1.92253 -1.55843 0.25351 -0.63373 1.15566 -0.63731 1.15208 1.29267 -1.77953 0.18316 1.13975 -0.73790 -0.94301 0.88291 0.60243 -1.11995 1.06729 -0.74500 -1.70189 1.37788 -0.39491 1.01025 -0.81082 0.77221 -1.08598 1.91653 -1.17955 0.32241 0.14754 -1.59710 -1.04136 0.72468 -0.00002 0.00002 -0.00005 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00015 -0.00004 -0.00009 -0.00019 -0.00045 0.00080 -0.00005 0.00058 -0.00004 -0.00015 -0.00008 0.00092 0.00136 -0.00006 0.00068 -0.00005 -0.00005 0.00040 0.00035 -0.00004 -0.00007 0.00043 -0.00036 -0.00003 0.00002 -0.00009 -0.00032 -0.00003 -0.00008 -0.00004 -0.00003 -0.00002 -0.00010 -0.00007 0.00001 0.00007 -0.00002 -0.00019 0.00004 0.00009 -0.00068 -0.00029 0.00027 -0.00029 -0.00015 -0.00004 0.00013 0.00049 0.00002 0.00027 0.00071 -0.00004 0.00020 0.00020 -0.00083 -0.00093 -0.00001 0.00045 0.00011 0.00011 -0.00058 -0.00035 -0.00006 0.00035 0.00008 -0.00044 0.00051 -0.00004 0.00028 -0.00027 0.00023 0.00006 -0.00058 -0.00006 -0.00035 -0.00009 -0.00037 -0.00033 -0.00060 0.00026 0.00013 0.00007 -0.00051 0.00044 0.00040 0.00032 0.00035 0.00008 0.00012 -0.00020 -0.00052 -0.00049 -0.00051 0.00057 0.00051 0.00049 0.00022 0.00051 0.00019 0.00048 0.00035 0.00064 -0.00112 0.00290 -0.00131 -0.00044 -0.00011 -0.00036 -0.00003 0.00111 0.00112 0.00030 0.00032 -0.00052 0.00013 -0.00043 0.00022 0.00043 0.00031 -0.00051 -0.00063 0.00034 0.00021 0.00089 0.00076 -0.00120 -0.00101 -0.00086 -0.00068 0.00164 0.00071 0.00177 0.00114 0.00088 -0.00020 -0.00009 0.00139 0.00058 0.00056 0.00036 -0.00154 -0.00070 -0.00048 -0.00087 -0.00087 0.00029 0.00058 0.00118 0.00059 0.00083 -0.00267 -0.00270 -0.00085 -0.00103 0.00006 0.00012 -0.00003 0.00001 0.00007 -0.00036 0.00000 -0.00012 0.00000 0.00022 0.00002 0.00013 0.00014 0.00003 0.00001 0.00001 0.00002 -0.00026 -0.00012 0.00001 0.00004 0.00012 0.00006 0.00001 0.00019 0.00005 0.00011 0.00001 0.00005 0.00004 -0.00000 0.00001 0.00003 0.00003 -0.00006 -0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00007 0.00002 -0.00001 0.00003 0.00015 0.00005 0.00005 -0.00004 -0.00004 0.00006 0.00011 0.00014 -0.00005 0.00004 0.00003 0.00013 -0.00002 0.00004 -0.00004 0.00009 -0.00017 0.00003 0.00006 0.00011 -0.00003 -0.00010 0.00005 0.00005 -0.00007 -0.00001 -0.00017 0.00000 -0.00008 0.00005 0.00008 0.00004 -0.00007 -0.00002 0.00000 -0.00010 0.00000 -0.00031 -0.00013 -0.00008 0.00001 -0.00018 -0.00016 -0.00003 -0.00028 -0.00000 -0.00007 -0.00003 -0.00006 0.00016 0.00008 0.00011 -0.00011 -0.00042 -0.00007 -0.00038 -0.00008 -0.00038 -0.00001 0.00042 -0.00006 0.00035 0.00027 0.00020 0.00013 -0.00019 -0.00018 -0.00019 -0.00018 -0.00012 -0.00012 -0.00016 -0.00016 0.00003 0.00012 0.00016 0.00025 -0.00027 -0.00020 -0.00010 -0.00003 -0.00002 0.00005 -0.00013 -0.00005 -0.00026 -0.00019 0.00006 0.00014 -0.00000 -0.00016 -0.00027 0.00023 0.00010 -0.00002 -0.00001 -0.00001 -0.00008 -0.00005 -0.00003 0.00003 -0.00001 -0.00010 0.00001 0.00007 0.00000 -0.00027 -0.00031 -0.00005 0.00004 -0.00009 0.00008 -0.00012 -0.00017 -0.00038 0.00044 -0.00004 0.00046 -0.00004 0.00007 -0.00007 0.00105 0.00150 -0.00004 0.00069 -0.00004 -0.00004 0.00014 0.00023 -0.00003 -0.00003 0.00056 -0.00030 -0.00002 0.00021 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-0.00090 -0.00084 0.00028 0.00048 0.00119 0.00066 0.00083 -0.00294 -0.00301 -0.00089 -0.00099 2.66853 2.72332 2.72586 2.70624 3.61857 3.72139 1.81335 3.53345 1.85701 3.46423 1.83634 3.77404 4.05361 1.85293 3.51312 1.84376 1.82547 3.66371 3.71792 1.85830 1.82650 3.49734 3.45123 1.85328 3.50167 1.82824 3.47314 1.82944 1.85791 1.83267 1.84468 1.84299 1.85357 1.82908 1.90791 1.88082 1.96799 1.85231 1.89484 1.95610 1.95890 2.18600 1.93557 2.08392 2.09205 2.66963 2.20232 2.83508 1.78948 1.73111 1.68281 2.66905 1.81095 1.79349 1.70390 1.86239 1.82398 1.70047 1.79844 1.75677 1.66106 1.78753 1.79343 1.81377 2.83321 2.44131 2.07744 1.76308 1.46356 1.78853 2.77676 2.20778 2.83920 1.70622 1.79269 1.79690 2.76336 1.68037 1.73818 1.80197 2.86821 2.92250 2.90665 2.89785 2.86740 3.05051 3.22676 3.25017 3.16289 3.00913 2.33189 0.30784 -1.79798 -0.88328 1.15899 -3.05848 -0.58670 -3.13124 -2.70350 1.03515 1.53934 -1.00519 -1.81104 1.95339 -0.28225 0.66383 -1.13521 -1.81267 2.67148 0.40988 -1.44174 2.13431 0.28269 -0.28888 -2.02542 1.53623 -0.20031 -2.25736 -0.42435 -0.39252 1.44048 0.11067 1.92253 -1.55764 0.25423 -0.63495 1.15470 -0.63831 1.15135 1.29405 -1.77901 0.18498 1.14103 -0.73702 -0.94336 0.88255 0.60405 -1.11927 1.06783 -0.74465 -1.70344 1.37711 -0.39544 1.00936 -0.81166 0.77249 -1.08550 1.91773 -1.17889 0.32324 0.14460 -1.60011 -1.04226 0.72369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001780 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.136135e-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 R32 R33 R34 1 1 1 1 3 4 5 5 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 24 21 6 26 18 25 16 22 24 20 28 11 14 27 22 13 15 29 16 17 20 19 23 21 23 24 26 27 29 30 1.4122 1.4411 1.4425 1.4322 1.9151 1.969 0.9596 1.8696 0.9827 1.8332 0.9718 1.9966 2.1443 0.9805 1.8587 0.9757 0.966 1.9387 1.9673 0.9834 0.9666 1.8504 1.8265 0.9807 1.8529 0.9675 1.838 0.9681 0.9832 0.9698 0.9762 0.9753 0.9809 0.9679 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 16 16 20 11 11 14 10 13 13 15 8 8 13 7 7 19 9 9 17 4 8 8 11 11 23 18 3 3 7 7 26 10 9 9 29 1 1 1 1 1 1 3 4 5 5 5 8 8 9 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 22 22 23 24 24 25 25 25 27 28 28 28 3 4 5 4 5 5 24 21 6 26 26 22 24 28 14 27 27 22 15 29 29 13 17 17 19 23 23 17 21 21 20 11 23 23 24 24 22 8 22 26 27 27 25 29 30 30 109.3181 107.7597 112.7572 106.1418 108.5623 112.0703 112.2794 125.2644 110.8851 119.4143 119.8656 152.9576 126.173 162.4121 102.5306 99.1662 96.3707 152.9193 103.751 102.7453 97.6723 106.7531 104.508 97.4017 103.0391 100.644 95.2144 102.4361 102.7557 103.895 162.3276 139.9076 118.9967 101.0166 83.8436 102.491 159.0933 126.493 162.7124 97.7596 102.7293 102.9576 158.3539 96.2985 99.6242 103.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 12 16 5 12 18 12 16 5 7 13 17 26 29 7 13 17 26 25 16 20 25 28 25 16 20 25 1 1 3 8 1 1 1 3 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.4608 166.5754 166.0138 164.2665 174.7736 184.8685 186.2181 181.23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 15 15 29 29 13 13 15 15 8 8 13 13 19 19 23 23 22 22 24 24 16 16 16 28 28 20 20 14 27 11 14 10 10 10 7 19 9 17 8 11 24 11 23 7 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 18 18 20 20 22 22 22 22 22 25 3 3 3 4 4 4 5 5 5 5 5 5 24 24 21 25 25 25 25 16 16 16 16 28 28 28 28 20 20 20 20 25 25 25 25 16 16 16 16 22 22 24 20 20 28 28 11 11 27 27 22 22 22 23 23 21 21 23 23 23 24 24 27 24 24 24 21 21 21 6 26 6 26 6 26 8 22 20 7 27 7 27 8 17 8 17 9 30 9 30 9 21 9 21 26 27 26 27 13 17 13 17 11 23 3 17 21 29 30 22 22 25 25 8 23 24 22 22 4 4 18 18 18 3 3 10 133.641 17.668 -102.984 -50.65 66.3714 -175.2722 -33.6213 -179.4119 -154.906 59.3035 88.1823 -57.6082 -103.6999 111.7304 -16.0935 38.0401 -65.0519 -103.8492 153.0588 23.4317 -82.6598 122.2807 16.1891 -16.5151 -116.0485 88.0531 -11.4803 -129.3631 -24.3378 -22.4698 82.5554 6.3368 110.1529 -89.2913 14.5248 -36.3102 66.2146 -36.5154 66.0094 74.0647 -101.9594 10.4942 65.3027 -42.2785 -54.0304 50.587 34.5165 -64.1684 61.151 -42.6852 -97.511 78.9468 -22.6268 57.8833 -46.4565 44.2445 -62.2223 109.8091 -67.5834 18.4728 8.4535 -91.5069 -59.6658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326681775 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:-.9019,-1.2966,-.2457;-.6201,-2.5582,.2944;-.7145,-.3052,.7598;.0463,-1.0511,-1.2803;-2.2523,-1.1841,-.7208;-2.5044,-1.9641,-1.2162;-1.3171,1.6341,-2.5288;2.1667,1.9915,.6554;2.907,-1.4558,.171;-2.4921,2.4979,.6256;-1.5529,2.6694,.4339;1.5913,-.1258,2.8949;2.0962,.5102,2.3397;-2.4759,1.6353,1.0486;.706,-.1104,2.522;2.8702,1.4677,1.0619;3.0315,.7367,.4304;-.3471,1.7125,-2.6802;-.0426,.8017,-2.6329;3.0125,-.7944,-.5439;2.1565,-.8126,-.9824;.2605,2.2984,-.0803;.1449,2.2274,-1.0553;.1084,1.3937,.2201;-2.9368,1.2995,-1.9297;-2.7952,.399,-1.5891;-2.9513,1.8401,-1.1212;2.3027,-2.4449,1.5634;2.1105,-1.6898,2.1584;1.438,-2.7129,1.2376; 0.000000 1.400996 0.000000 1.424437 2.302467 0.000000 1.424643 2.279269 2.301557 0.000000 1.435968 2.362855 2.308552 2.369416 0.000000 1.988795 2.487075 3.140051 2.709876 0.957769 0.000000 3.738193 5.102174 3.865088 3.260113 3.476447 4.009964 0.000000 4.586888 5.347480 3.686019 4.183392 5.612982 6.400637 4.733295 0.000000 3.834936 3.697411 3.845259 3.233254 5.242876 5.609443 5.888989 3.559012 0.000000 4.205434 5.401596 3.321847 4.761412 3.927717 4.827128 3.475193 4.686265 6.707316 0.000000 4.076161 5.311999 3.107625 4.397564 4.083171 5.009771 3.147284 3.787282 6.080885 0.973809 0.000000 4.177350 4.191516 3.147657 4.547060 5.382072 6.087263 6.401029 3.135151 3.304479 5.357903 4.873956 0.000000 4.351704 4.579953 3.325809 4.443466 5.580921 6.319136 6.051140 2.244063 3.037416 5.285894 4.648604 0.983713 0.000000 3.570505 4.647313 2.636513 4.359114 3.336086 4.252669 3.760408 4.672783 6.269016 0.960854 1.516362 4.801284 4.882266 0.000000 3.413589 3.565353 2.271850 3.972109 4.518882 5.264653 5.713794 3.167891 3.490180 4.541729 4.146117 0.960723 1.533275 3.917027 0.000000 4.855917 5.383180 4.010570 4.450301 6.037404 6.771491 5.518607 0.966738 3.056437 5.477753 4.626250 2.744947 1.774435 5.348770 3.050576 0.000000 4.479163 4.920208 3.902138 3.877425 5.738755 6.375845 5.336038 1.540541 2.211240 5.800867 4.975165 2.981925 2.138124 5.614397 3.240401 0.979413 0.000000 3.910154 5.211722 4.004958 3.122874 3.982364 4.507181 0.984880 4.186131 5.362577 4.018233 3.473844 6.182159 5.710946 4.294398 5.612080 4.941146 4.695064 0.000000 3.292362 4.493494 3.631348 2.295726 3.532976 3.964454 1.525827 4.136380 4.653867 4.415261 3.895469 5.838356 5.420881 4.490985 5.288211 4.751814 4.340314 0.961537 0.000000 3.957682 4.124190 3.978606 3.067015 5.282138 5.679414 5.346357 3.148843 0.979573 6.519735 5.813511 3.780480 3.294961 6.209809 3.897053 2.777777 1.814888 4.704871 4.030543 0.000000 3.182881 3.519492 3.396386 2.144475 4.432163 4.806716 4.521526 3.247398 1.518980 5.929097 5.281110 3.978023 3.576291 5.619278 3.857156 3.144573 2.271966 3.940445 3.188463 0.961926 0.000000 3.781866 4.949960 2.904318 3.564448 4.341915 5.206122 2.987555 2.066119 4.600106 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1.967316 4.013975 3.472750 2.987487 3.525918 2.896019 3.163048 2.778697 2.945535 4.139088 3.709940 0.000000 3.700977 4.945300 3.215617 3.101174 4.198076 5.026583 2.238582 2.618417 4.802428 3.179366 2.361397 4.777577 4.245428 3.383951 4.248003 3.498458 3.549556 1.838013 2.153495 4.199926 3.637220 0.983175 0.000000 2.799422 3.887865 1.915066 2.641303 3.597921 4.474306 3.119245 2.144282 4.005206 2.792919 2.098007 3.348048 2.971172 2.592698 2.741608 2.828800 2.954137 2.935367 2.813788 3.681143 3.179957 0.969808 1.523028 0.000000 3.663927 4.996155 3.768821 3.843303 2.826536 3.458019 1.833153 5.778441 6.815503 2.867835 3.118734 6.602965 6.543486 3.042999 5.717711 6.532762 6.463613 2.789380 3.038402 6.476037 5.594530 3.909034 3.443614 3.753374 0.000000 2.859449 4.120668 3.184039 3.236146 1.869577 2.490568 2.190114 5.694319 6.255971 3.061781 3.351385 6.124166 6.168252 2.920245 5.215787 6.342128 6.191855 3.007394 2.939428 6.022825 5.118008 3.994234 3.618289 3.604006 0.976180 0.000000 3.767614 5.110217 3.497827 4.098965 3.109194 3.891351 2.258207 5.418314 6.845889 1.938679 2.305018 6.185045 6.131334 2.259929 5.299360 6.202336 6.274309 3.116426 3.439829 6.541180 5.731089 3.491374 3.229273 3.387856 0.975279 1.526779 0.000000 3.758502 2.913743 3.858278 3.846629 5.105545 5.312634 6.820459 4.647708 1.858699 6.797204 6.475584 2.801656 3.128970 6.045933 3.012449 4.089624 3.559694 6.485845 5.705493 2.809080 3.036459 5.472295 5.841075 4.665902 7.293905 6.584909 7.240442 0.000000 3.746963 3.120293 3.475252 3.971105 5.111475 5.471009 6.702987 4.104353 2.194761 6.248968 5.913902 1.850420 2.279039 5.506980 2.199055 3.535674 3.220297 6.401763 5.721181 3.019101 3.257038 4.993399 5.505891 4.207013 7.113903 6.465785 6.932193 0.980904 0.000000 3.014139 1.995780 3.342689 3.296203 4.279895 4.411556 6.326721 4.871389 2.234549 6.372399 6.153941 3.062434 3.489171 5.576478 2.965635 4.485446 3.950590 6.096396 5.278832 3.061512 2.979549 5.337056 5.628898 4.451628 6.648640 5.873357 6.654026 0.967928 1.527691 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:-.2582,1.4795,-.0656;.813,2.3784,-.2622;-.1717,.4159,-1.0341;-.0824,.8612,1.2258;-1.539,2.1078,-.1916;-1.5081,3.0136,.1237;-2.8845,-.5365,1.5019;1.1187,-2.7443,.1897;2.9747,.1749,1.289;-2.6018,-1.1564,-1.9726;-2.1055,-1.7684,-1.3972;2.4426,-.7012,-1.8741;2.3717,-1.4639,-1.2574;-1.9538,-.4618,-2.1482;1.5584,-.311,-1.8596;2.0771,-2.5878,.1519;2.2487,-1.9401,.868;-2.1973,-.9563,2.0652;-1.5187,-.2698,2.1296;2.4507,-.4031,1.883;1.5739,.0068,1.8612;-.7852,-2.1726,.0042;-1.3004,-1.961,.8144;-.4159,-1.31,-.2409;-3.7445,.3764,.1649;-3.0886,1.0902,.0498;-3.5912,-.1893,-.6146;3.4917,1.2379,-.1454;3.2945,.5786,-.8445;2.7323,1.8368,-.185; 0.6058938 0.3774731 0.3303979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.07D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -8.10052503e-01 1.12674933e+00 -6.39796298e-02 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 -0.004127469 -0.000624022 -0.000193367 0.003375338 -0.007449501 0.004202961 0.003163603 0.008342676 0.005450660 0.007480057 0.004929160 -0.006059055 -0.004252552 0.003136057 -0.002319871 -0.000386937 -0.002310787 -0.000560523 -0.001723540 -0.000205425 -0.001179410 -0.002914311 0.002841478 -0.002214034 0.000111695 -0.002515881 0.001064278 -0.003224122 0.002017201 -0.001923779 0.003873301 0.001058401 0.000113572 0.002679364 -0.002002852 0.002396884 0.000445758 0.002089453 -0.000262226 0.000294011 -0.003676115 0.002381205 -0.005184604 0.000294319 -0.002213083 0.001733758 0.000042259 0.003119150 0.000791245 -0.000909279 -0.002434505 0.001125942 0.003064393 -0.000346275 0.001436098 -0.005044695 0.000136898 0.003775042 0.002226364 0.000334641 -0.005481890 -0.000788761 -0.002898777 0.001433951 0.002784933 0.001736758 0.000611715 0.000674690 -0.001257667 -0.001429557 -0.005346417 0.001227801 -0.000292318 0.001795655 -0.002913826 0.000427162 -0.004464745 0.002310651 -0.001477386 0.001821538 0.002275042 0.003545933 -0.000465394 -0.000665107 -0.000544194 0.000614452 0.002381564 -0.005265092 -0.001929156 -0.001690560 0.008342676 0.002932115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49909386394 -1012.49909719531 -0.000003331377 -1012.49909716021 0.000000035101 -1012.49909725852 -0.000000098305 -1012.49909725900 -0.000000000487 -1012.49909725915 -0.000000000141 -1012.49909725909 0.000000000057 -1012.49909726 7 1.009394411107e+03 -4.576165990259e+03 1.474477834256e+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) PT17894.200S Tue Aug 1 18:30:05 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 0.946087 -0.430937 -0.467753 -0.461296 -0.743114 0.250242 0.394223 0.356704 0.377264 -0.630140 0.358197 -0.670219 0.398265 0.271833 0.271720 -0.752263 0.392402 -0.678128 0.270408 -0.677248 0.288220 -0.778208 0.434422 0.306274 -0.727731 0.364726 0.358562 -0.692755 0.384641 0.285603 -1.00000 -24.55468 -24.54525 -24.54388 -19.02406 -19.02139 -19.02081 -19.01196 -19.00724 -19.00598 -19.00449 -19.00383 -19.00012 -6.75856 -1.10123 -1.06081 -1.05434 -0.92180 -0.91261 -0.90991 -0.90592 -0.90200 -0.89393 -0.89117 -0.88896 -0.87934 -0.48259 -0.43771 -0.43321 -0.42777 -0.42081 -0.41750 -0.41505 -0.41486 -0.41327 -0.40623 -0.39661 -0.39457 -0.33977 -0.33206 -0.32483 -0.30852 -0.30570 -0.30218 -0.29896 -0.29593 -0.28928 -0.28340 -0.27838 -0.27777 -0.27259 -0.26947 -0.25246 -0.22218 -0.22051 -0.21492 -0.21099 -0.20877 -0.20212 -0.20033 -0.19885 -0.19133 0.08276 0.10803 0.12114 0.12308 0.16828 0.17533 0.18139 0.18594 0.18726 0.21278 0.22182 0.22404 0.22986 0.23054 0.23924 0.24156 0.24368 0.24934 0.26056 0.27123 0.27227 0.27677 0.28017 0.28333 0.29141 0.29521 0.30176 0.30599 0.31125 0.31429 0.31688 0.32464 0.32942 0.33297 0.33717 0.34426 0.34656 0.34933 0.35153 0.35930 0.36136 0.36491 0.36832 0.37176 0.37629 0.38193 0.38308 0.38603 0.39221 0.39867 0.40826 0.41000 0.41853 0.43044 0.43238 0.43922 0.46548 0.47756 0.48629 0.50056 0.52591 0.53022 0.54044 0.55989 0.57579 0.58522 0.58804 0.59044 0.60899 0.61578 0.62473 0.63043 0.63594 0.63819 0.64403 0.64760 0.66113 0.66323 0.67013 0.68290 0.68707 0.69351 0.70472 0.71682 0.72656 0.73419 0.73915 0.74299 0.75804 0.77448 0.78381 0.81115 0.82057 0.89117 1.04996 1.05800 1.07066 1.07211 1.07690 1.08282 1.09449 1.09818 1.10682 1.11133 1.11652 1.12809 1.13173 1.13957 1.14236 1.14979 1.15737 1.16211 1.17231 1.17835 1.18287 1.19448 1.20016 1.20543 1.22317 1.23469 1.24137 1.25502 1.29657 1.33185 1.35134 1.36068 1.37063 1.37571 1.39162 1.40095 1.40863 1.42675 1.43863 1.44389 1.45986 1.47859 1.48086 1.48260 1.49174 1.49360 1.50391 1.50709 1.52424 1.53657 1.53986 1.54892 1.55285 1.55884 1.57919 1.58338 1.58689 1.60002 1.60896 1.61161 1.62895 1.62957 1.64998 1.66109 1.67324 1.68791 1.70119 1.72368 1.72531 1.75387 1.76593 1.78169 1.80069 1.80719 1.82575 1.84695 1.86462 1.87794 1.88340 1.88663 1.91228 1.92372 1.93929 1.94719 2.11459 2.15653 2.16290 2.21603 2.23211 2.25780 2.26899 2.28579 2.28991 2.31701 2.33395 2.34249 2.35776 2.36934 2.39266 2.40580 2.43668 2.45175 2.46771 2.47327 2.48381 2.51815 2.53914 2.68768 2.70201 2.72321 2.73603 2.76352 2.77267 2.77691 2.79145 2.79371 2.83227 2.85414 2.86075 2.86956 2.88068 2.89696 2.91208 2.94609 3.17142 3.19200 3.20199 3.22168 3.22454 3.23079 3.23915 3.24023 3.24447 3.25521 3.26096 3.26255 3.26883 3.26987 3.27801 3.28908 3.30471 3.32725 3.33425 3.43890 3.45440 3.45953 3.46747 3.46886 3.47258 3.48608 3.49441 3.62071 3.77578 3.79086 3.81170 3.81940 3.82877 3.84721 3.86320 3.88256 3.88480 3.90986 3.92238 3.93619 3.94826 3.95956 3.97268 3.98691 3.99923 4.01457 4.02461 4.02986 4.03444 4.03718 4.04094 4.05282 4.06520 4.08246 4.19622 4.30676 4.32217 4.45158 4.75318 4.76499 5.12251 5.12728 5.14261 5.14629 5.15232 5.16358 5.17541 5.20255 5.24233 5.40602 5.46106 5.46207 5.50067 5.51243 5.53559 5.55266 5.57690 5.60055 5.67398 5.73734 5.75767 5.76766 5.77610 5.78088 5.79397 5.82154 5.82886 6.42586 6.49023 6.51500 6.58677 6.61628 6.63584 6.68873 6.71760 6.74830 14.64909 50.00468 50.01472 50.02323 50.02688 50.03459 50.04092 50.04355 50.05942 50.07307 66.94242 66.95153 66.96512 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 0.972498 -0.450269 -0.470255 -0.478585 -0.735526 0.263501 0.379061 0.353640 0.365355 -0.614532 0.337427 -0.666013 0.385117 0.277968 0.276785 -0.743942 0.383926 -0.671541 0.279446 -0.671526 0.289314 -0.755510 0.409643 0.310680 -0.706194 0.353702 0.348337 -0.682545 0.366884 0.293155 -1.00000 -8.16377874e-01 1.34043412e+00 -5.62576995e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0750 3.4070 -0.1430 3.9918 -138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491 -25.0842 14.8805 10.2037 -1.8926 0.5452 1.4491 4.8996 55.2281 -6.1257 -33.3133 8.9959 1.2003 -0.7359 25.7964 8.1288 -0.2382 -3224.7614 -1248.6985 -936.7894 -24.1654 9.2316 16.1308 22.3893 4.2531 -6.0021 -708.9902 -715.4828 -363.0291 -6.9286 -11.5067 -22.7004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4990973 2.334E-9 2.098E-5 -7.2868397,4.889163,2.3976767,10.3062042,-8.5601613,6.8051951 C01 [X(B1F3H17O9)] -1.2334356 -0.8563767 -0.460062 0.000002099 -0.000010749 -0.000078219 -0.000010397 0.000020094 0.000004407 0.000008264 0.000027397 0.000030488 -0.000036756 -0.000006977 0.000049236 0.000031693 -0.000039946 0.000003221 -0.000003464 0.000017863 -0.000001056 0.000016715 0.000003723 -0.000006822 0.000018864 -0.000025046 0.000038246 -0.000011116 0.000008617 0.000008330 0.000001456 -0.000005668 -0.000033694 -0.000000744 -0.000039949 0.000020297 -0.000002805 0.000025671 -0.000013180 -0.000004309 0.000008475 0.000013272 0.000002414 0.000016492 0.000012495 0.000010660 -0.000014308 0.000000775 -0.000012705 -0.000003614 -0.000010937 0.000018579 0.000013193 0.000002614 -0.000031680 -0.000006569 -0.000002421 0.000011821 0.000015732 0.000018073 -0.000011747 0.000006844 -0.000006387 0.000010872 -0.000004909 -0.000006549 -0.000034578 0.000045471 0.000024770 0.000023251 -0.000028189 -0.000007960 0.000010573 -0.000021735 -0.000068514 0.000006629 -0.000020546 0.000006641 -0.000004131 0.000013434 0.000007959 -0.000009542 0.000020895 -0.000003227 -0.000013662 -0.000002754 0.000022906 0.000001753 -0.000013428 -0.000016809 0.000011992 0.000000488 -0.000007955 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:-.8178,-1.1651,-.227;-.4402,-2.4068,.3295;-.736,-.1438,.7864;.1603,-.8159,-1.2282;-2.1487,-1.1768,-.756;-2.3645,-2.0381,-1.12;-1.3361,1.5979,-2.5758;2.1613,2.0304,.6185;2.8877,-1.4959,.1574;-2.4102,2.3954,.7025;-1.5031,2.6774,.4797;1.4188,-.1555,2.8223;1.9607,.4975,2.3255;-2.2707,1.5143,1.0731;.5639,-.135,2.3717;2.8339,1.4885,1.0639;3.0175,.7588,.4349;-.3649,1.6274,-2.7231;-.0902,.7159,-2.5509;2.9845,-.8154,-.5419;2.1108,-.8118,-.9591;.3364,2.339,-.1302;.2044,2.2824,-1.1028;.1542,1.4316,.1594;-2.9981,1.2771,-1.8721;-2.8334,.3692,-1.5536;-2.9885,1.8023,-1.0503;2.2043,-2.5234,1.5473;2.013,-1.7743,2.151;1.3356,-2.7378,1.1781; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF22 gas 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:-.8178,-1.1651,-.227;-.4402,-2.4068,.3295;-.736,-.1438,.7864;.1603,-.8159,-1.2282;-2.1487,-1.1768,-.756;-2.3645,-2.0381,-1.12;-1.3361,1.5979,-2.5758;2.1613,2.0304,.6185;2.8877,-1.4959,.1574;-2.4102,2.3954,.7025;-1.5031,2.6774,.4797;1.4188,-.1555,2.8223;1.9607,.4975,2.3255;-2.2707,1.5143,1.0731;.5639,-.135,2.3717;2.8339,1.4885,1.0639;3.0175,.7588,.4349;-.3649,1.6274,-2.7231;-.0902,.7159,-2.5509;2.9845,-.8154,-.5419;2.1108,-.8118,-.9591;.3364,2.339,-.1302;.2044,2.2824,-1.1028;.1542,1.4316,.1594;-2.9981,1.2771,-1.8721;-2.8334,.3692,-1.5536;-2.9885,1.8023,-1.0503;2.2043,-2.5234,1.5473;2.013,-1.7743,2.151;1.3356,-2.7378,1.1781; Optimization acidity/ CONF22 gas 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/gas/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 5 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 24 21 6 26 18 25 16 22 24 20 28 11 14 27 22 13 15 29 16 17 20 19 23 21 23 24 26 27 29 30 1.4122 1.4411 1.4425 1.4322 1.9151 1.969 0.9596 1.8696 0.9827 1.8332 0.9718 1.9966 2.1443 0.9805 1.8587 0.9757 0.966 1.9387 1.9673 0.9834 0.9666 1.8504 1.8265 0.9807 1.8529 0.9675 1.838 0.9681 0.9832 0.9698 0.9762 0.9753 0.9809 0.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 16 16 20 11 11 14 10 13 13 15 8 8 13 7 7 19 9 9 17 4 8 8 11 11 23 18 3 3 7 7 26 10 9 9 29 1 1 1 1 1 1 3 4 5 5 5 8 8 9 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 21 22 22 22 22 22 23 24 24 25 25 25 27 28 28 28 3 4 5 4 5 5 24 21 6 26 26 22 24 28 14 27 27 22 15 29 29 13 17 17 19 23 23 17 21 21 20 11 23 23 24 24 22 8 22 26 27 27 25 29 30 30 109.3181 107.7597 112.7572 106.1418 108.5623 112.0703 112.2794 125.2644 110.8851 119.4143 119.8656 152.9576 126.173 162.4121 102.5306 99.1662 96.3707 152.9193 103.751 102.7453 97.6723 106.7531 104.508 97.4017 103.0391 100.644 95.2144 102.4361 102.7557 103.895 162.3276 139.9076 118.9967 101.0166 83.8436 102.491 159.0933 126.493 162.7124 97.7596 102.7293 102.9576 158.3539 96.2985 99.6242 103.2363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 18 12 16 5 12 18 12 16 5 12 7 13 17 26 29 7 13 17 26 29 25 16 20 25 28 25 16 20 25 28 1 1 3 8 1 1 1 3 8 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.3285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.4608 166.5754 166.0138 164.2665 174.7736 184.8685 186.2181 181.23 172.422 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 15 15 29 29 13 13 15 15 8 8 13 13 19 19 23 23 22 22 24 24 16 16 16 28 28 20 20 14 27 11 14 10 10 10 7 19 9 17 8 11 24 11 23 7 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 18 18 20 20 22 22 22 22 22 25 25 3 3 3 4 4 4 5 5 5 5 5 5 24 24 21 25 25 25 25 16 16 16 16 28 28 28 28 20 20 20 20 25 25 25 25 16 16 16 16 22 22 24 20 20 28 28 11 11 27 27 22 22 22 23 23 21 21 23 23 23 24 24 27 27 24 24 24 21 21 21 6 26 6 26 6 26 8 22 20 7 27 7 27 8 17 8 17 9 30 9 30 9 21 9 21 26 27 26 27 13 17 13 17 11 23 3 17 21 29 30 22 22 25 25 8 23 24 22 22 4 4 18 18 18 3 3 10 10 133.641 17.668 -102.984 -50.65 66.3714 -175.2722 -33.6213 -179.4119 -154.906 59.3035 88.1823 -57.6082 -103.6999 111.7304 -16.0935 38.0401 -65.0519 -103.8492 153.0588 23.4317 -82.6598 122.2807 16.1891 -16.5151 -116.0485 88.0531 -11.4803 -129.3631 -24.3378 -22.4698 82.5554 6.3368 110.1529 -89.2913 14.5248 -36.3102 66.2146 -36.5154 66.0094 74.0647 -101.9594 10.4942 65.3027 -42.2785 -54.0304 50.587 34.5165 -64.1684 61.151 -42.6852 -97.511 78.9468 -22.6268 57.8833 -46.4565 44.2445 -62.2223 109.8091 -67.5834 18.4728 8.4535 -91.5069 -59.6658 41.5212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00043 0.00058 0.00066 0.00075 0.00084 0.00101 0.00115 0.00219 0.00287 0.00328 0.00382 0.00410 0.00438 0.00502 0.00523 0.00570 0.00675 0.00734 0.00821 0.00846 0.00884 0.00969 0.01039 0.01138 0.01211 0.01254 0.01360 0.01383 0.01410 0.01499 0.01552 0.01631 0.01750 0.01805 0.01900 0.01956 0.01987 0.02115 0.02324 0.02374 0.02523 0.02604 0.02725 0.02996 0.03267 0.03898 0.04150 0.04633 0.04652 0.05312 0.05614 0.06798 0.07309 0.08056 0.08937 0.09368 0.09704 0.09995 0.10095 0.12018 0.13828 0.20660 0.22760 0.26575 0.33779 0.37422 0.41474 0.43404 0.43690 0.44266 0.44602 0.46304 0.46988 0.47095 0.47650 0.47923 0.48963 0.51399 0.51643 0.51887 0.52434 0.53277 0.54709 Angle between quadratic step and forces= 74.95 degrees. 1 2 3 0.00265556 0.00001627 0.00000000 0.00002994 0.00000815 0.00000815 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66863 2.72324 2.72598 2.70641 3.61895 3.72095 1.81339 3.53299 1.85705 3.46416 1.83641 3.77299 4.05211 1.85297 3.51243 1.84380 1.82551 3.66357 3.71769 1.85834 1.82653 3.49679 3.45153 1.85331 3.50146 1.82828 3.47334 1.82946 1.85793 1.83267 1.84471 1.84301 1.85364 1.82912 1.90796 1.88076 1.96798 1.85252 1.89477 1.95600 1.95964 2.18628 1.93531 2.08417 2.09205 2.66961 2.20213 2.83463 1.78950 1.73078 1.68199 2.66895 1.81080 1.79324 1.70470 1.86319 1.82401 1.69998 1.79837 1.75657 1.66180 1.78785 1.79343 1.81331 2.83315 2.44185 2.07688 1.76307 1.46335 1.78881 2.77670 2.20772 2.83987 1.70623 1.79296 1.79695 2.76380 1.68073 1.73877 1.80181 2.86807 2.92274 2.90729 2.89749 2.86699 3.05037 3.22656 3.25012 3.16306 3.00933 2.33248 0.30836 -1.79741 -0.88401 1.15840 -3.05908 -0.58680 -3.13133 -2.70362 1.03504 1.53907 -1.00545 -1.80990 1.95006 -0.28088 0.66392 -1.13537 -1.81251 2.67138 0.40896 -1.44269 2.13420 0.28255 -0.28824 -2.02543 1.53682 -0.20037 -2.25781 -0.42478 -0.39217 1.44086 0.11060 1.92253 -1.55843 0.25351 -0.63373 1.15566 -0.63731 1.15208 1.29267 -1.77953 0.18316 1.13975 -0.73790 -0.94301 0.88291 0.60243 -1.11995 1.06729 -0.74500 -1.70189 1.37788 -0.39491 1.01025 -0.81082 0.77221 -1.08598 1.91653 -1.17955 0.32241 0.14754 -1.59710 -1.04136 0.72468 -0.00002 0.00002 -0.00005 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00019 0.00112 0.00168 -0.00003 0.00020 -0.00002 0.00015 -0.00013 0.00221 0.00260 0.00004 -0.00035 0.00013 -0.00008 -0.00118 -0.00497 -0.00007 0.00000 0.00067 0.00021 -0.00002 0.00025 -0.00002 0.00158 -0.00004 -0.00007 0.00003 -0.00003 0.00004 -0.00006 -0.00000 -0.00003 -0.00003 0.00010 -0.00020 0.00004 0.00011 -0.00374 -0.00036 0.00024 -0.00057 -0.00043 -0.00031 -0.00002 0.00114 -0.00008 -0.00078 0.00196 0.00410 0.00009 0.00031 -0.00102 -0.00076 -0.00029 0.00031 0.00004 -0.00055 -0.00132 -0.00037 0.00012 0.00151 -0.00124 -0.00503 0.00322 0.00201 0.00181 -0.00046 -0.00304 -0.00085 -0.00336 0.00018 0.00033 0.00019 0.00004 -0.00023 -0.00051 0.00014 0.00015 -0.00047 -0.00092 0.00083 0.00012 -0.00005 0.00033 -0.00046 -0.00251 -0.00032 -0.00094 -0.00079 -0.00082 -0.00022 -0.00037 -0.00040 -0.00351 -0.00219 -0.00355 -0.00224 -0.00339 -0.00207 -0.00767 0.01785 0.00052 0.00306 0.00266 0.00522 0.00483 0.00076 0.00114 -0.00031 0.00007 -0.00114 -0.00058 -0.00123 -0.00067 0.00078 0.00109 -0.00002 0.00029 -0.00120 -0.00092 0.00019 0.00047 -0.00520 -0.00522 -0.00428 -0.00430 0.00712 0.00189 0.00975 0.00039 -0.00114 0.00064 0.00065 0.00612 0.00429 -0.00299 -0.00316 -0.00576 -0.00101 -0.00071 -0.00165 -0.00132 -0.00095 -0.00106 0.00431 0.00117 0.00339 -0.01539 -0.01786 -0.00137 -0.00103 -0.00001 0.00002 -0.00004 -0.00019 0.00112 0.00168 -0.00003 0.00020 -0.00002 0.00016 -0.00013 0.00218 0.00263 0.00004 -0.00035 0.00013 -0.00008 -0.00118 -0.00497 -0.00007 0.00000 0.00067 0.00021 -0.00002 0.00025 -0.00002 0.00159 -0.00004 -0.00006 0.00003 -0.00003 0.00004 -0.00006 -0.00000 -0.00003 -0.00003 0.00010 -0.00020 0.00003 0.00010 -0.00375 -0.00036 0.00023 -0.00057 -0.00043 -0.00031 -0.00001 0.00114 -0.00008 -0.00079 0.00195 0.00410 0.00009 0.00031 -0.00102 -0.00076 -0.00029 0.00031 0.00004 -0.00055 -0.00132 -0.00037 0.00012 0.00150 -0.00124 -0.00503 0.00321 0.00201 0.00181 -0.00049 -0.00305 -0.00090 -0.00340 0.00019 0.00033 0.00019 0.00004 -0.00023 -0.00051 0.00014 0.00015 -0.00047 -0.00092 0.00083 0.00012 -0.00005 0.00032 -0.00046 -0.00251 -0.00032 -0.00094 -0.00079 -0.00081 -0.00022 -0.00037 -0.00040 -0.00351 -0.00219 -0.00356 -0.00224 -0.00339 -0.00207 -0.00769 0.01784 0.00053 0.00306 0.00266 0.00522 0.00483 0.00077 0.00114 -0.00031 0.00007 -0.00114 -0.00058 -0.00123 -0.00067 0.00078 0.00109 -0.00002 0.00029 -0.00120 -0.00092 0.00019 0.00047 -0.00520 -0.00521 -0.00429 -0.00430 0.00711 0.00188 0.00978 0.00039 -0.00114 0.00064 0.00065 0.00612 0.00430 -0.00299 -0.00316 -0.00575 -0.00101 -0.00069 -0.00165 -0.00132 -0.00095 -0.00106 0.00433 0.00117 0.00338 -0.01538 -0.01785 -0.00137 -0.00102 2.66861 2.72326 2.72594 2.70623 3.62007 3.72263 1.81337 3.53319 1.85703 3.46431 1.83628 3.77517 4.05474 1.85301 3.51208 1.84393 1.82542 3.66239 3.71272 1.85827 1.82653 3.49746 3.45174 1.85328 3.50171 1.82826 3.47493 1.82942 1.85787 1.83270 1.84469 1.84305 1.85358 1.82912 1.90793 1.88074 1.96809 1.85232 1.89480 1.95610 1.95589 2.18592 1.93554 2.08360 2.09162 2.66930 2.20212 2.83577 1.78942 1.72999 1.68394 2.67305 1.81088 1.79355 1.70368 1.86244 1.82372 1.70029 1.79841 1.75602 1.66048 1.78748 1.79355 1.81481 2.83191 2.43682 2.08010 1.76508 1.46516 1.78831 2.77365 2.20682 2.83647 1.70641 1.79329 1.79714 2.76383 1.68049 1.73826 1.80195 2.86822 2.92227 2.90637 2.89831 2.86711 3.05032 3.22689 3.24966 3.16055 3.00901 2.33154 0.30758 -1.79822 -0.88423 1.15803 -3.05947 -0.59031 -3.13352 -2.70718 1.03280 1.53568 -1.00752 -1.81759 1.96791 -0.28035 0.66698 -1.13271 -1.80729 2.67621 0.40973 -1.44154 2.13389 0.28262 -0.28939 -2.02601 1.53559 -0.20103 -2.25703 -0.42369 -0.39219 1.44115 0.10940 1.92161 -1.55823 0.25398 -0.63893 1.15045 -0.64160 1.14778 1.29978 -1.77765 0.19294 1.14014 -0.73904 -0.94237 0.88356 0.60855 -1.11565 1.06430 -0.74816 -1.70764 1.37687 -0.39560 1.00861 -0.81214 0.77127 -1.08704 1.92086 -1.17839 0.32580 0.13216 -1.61495 -1.04273 0.72366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.011386 0.002654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.500506e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.8284867733 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) -0.0338391359 0.000000 1.412176 0.000000 1.441078 2.327529 0.000000 1.442527 2.306049 2.305096 0.000000 1.432172 2.368556 2.332773 2.384227 0.000000 1.987924 2.437228 3.142421 2.807147 0.959607 0.000000 3.663230 5.028018 3.833799 3.143498 3.416311 4.049372 0.000000 4.449880 5.151734 3.626269 3.939032 5.545441 6.329179 4.756311 0.000000 3.740079 3.454634 3.918508 3.133836 5.128479 5.432479 5.906066 3.629674 0.000000 4.009599 5.204003 3.042688 4.543962 3.867368 4.793690 3.540750 4.586895 6.596001 0.000000 3.966612 5.196350 2.939750 4.229328 4.098660 5.053425 3.244875 3.723761 6.066273 0.975697 0.000000 3.914099 3.839042 2.964478 4.292603 5.155018 5.779223 6.308995 3.191627 3.325063 5.065830 4.695901 0.000000 4.123063 4.264187 3.170512 4.194621 5.402397 6.083434 6.008478 2.302958 3.087584 5.034032 4.489700 0.983390 0.000000 3.313693 4.390808 2.277518 4.078700 3.256231 4.175933 3.767669 4.485085 6.042264 0.966017 1.514649 4.411396 4.528484 0.000000 3.118319 3.215630 2.050145 3.685896 4.269237 4.938618 5.575901 3.211569 3.486425 4.246762 3.970175 0.966556 1.534001 3.527274 0.000000 4.694997 5.141247 3.935155 4.208570 5.936504 6.650550 5.536051 0.971784 3.119422 5.334244 4.534854 2.792396 1.826474 5.104676 3.081999 0.000000 4.341563 4.689127 3.876454 3.661849 5.643963 6.261509 5.359259 1.543924 2.275346 5.675430 4.911156 3.015277 2.181594 5.379902 3.251182 0.980727 0.000000 3.772754 5.059573 3.948620 2.912155 3.862049 4.472648 0.982708 4.208394 5.350842 4.062952 3.557488 6.091980 5.672126 4.249266 5.470457 4.959119 4.708278 0.000000 3.077013 4.262708 3.506249 2.039326 3.322914 3.847697 1.526681 4.103937 4.592859 4.334496 3.876652 5.648709 5.294579 4.304176 5.038254 4.713142 4.309779 0.967485 0.000000 3.831308 3.875628 4.007137 2.906362 5.150315 5.517339 5.350442 3.181587 0.980548 6.400037 5.777712 3.768958 3.315655 5.970994 3.848548 2.812304 1.852891 4.684331 3.979199 0.000000 3.039378 3.272962 3.405486 1.969043 4.279964 4.643127 4.505729 3.251088 1.522465 5.786825 5.225502 3.899839 3.539070 5.360870 3.734343 3.147484 2.287351 3.897573 3.116453 0.968109 0.000000 3.690580 4.830892 2.855643 3.345182 4.350692 5.237730 3.054053 1.996578 4.614998 2.870617 1.967316 4.013975 3.472750 2.987487 3.525918 2.896019 3.163048 2.778697 2.945535 4.139088 3.709940 0.000000 3.700977 4.945300 3.215617 3.101174 4.198076 5.026583 2.238582 2.618417 4.802428 3.179366 2.361397 4.777577 4.245428 3.383951 4.248003 3.498458 3.549556 1.838013 2.153495 4.199926 3.637220 0.983175 0.000000 2.799422 3.887865 1.915066 2.641303 3.597921 4.474306 3.119245 2.144282 4.005206 2.792919 2.098007 3.348048 2.971172 2.592698 2.741608 2.828800 2.954137 2.935367 2.813788 3.681143 3.179957 0.969808 1.523028 0.000000 3.663927 4.996155 3.768821 3.843303 2.826536 3.458019 1.833153 5.778441 6.815503 2.867835 3.118734 6.602965 6.543486 3.042999 5.717711 6.532762 6.463613 2.789380 3.038402 6.476037 5.594530 3.909034 3.443614 3.753374 0.000000 2.859449 4.120668 3.184039 3.236146 1.869577 2.490568 2.190114 5.694319 6.255971 3.061781 3.351385 6.124166 6.168252 2.920245 5.215787 6.342128 6.191855 3.007394 2.939428 6.022825 5.118008 3.994234 3.618289 3.604006 0.976180 0.000000 3.767614 5.110217 3.497827 4.098965 3.109194 3.891351 2.258207 5.418314 6.845889 1.938679 2.305018 6.185045 6.131334 2.259929 5.299360 6.202336 6.274309 3.116426 3.439829 6.541180 5.731089 3.491374 3.229273 3.387856 0.975279 1.526779 0.000000 3.758502 2.913743 3.858278 3.846629 5.105545 5.312634 6.820459 4.647708 1.858699 6.797204 6.475584 2.801656 3.128970 6.045933 3.012449 4.089624 3.559694 6.485845 5.705493 2.809080 3.036459 5.472295 5.841075 4.665902 7.293905 6.584909 7.240442 0.000000 3.746963 3.120293 3.475252 3.971105 5.111475 5.471009 6.702987 4.104353 2.194761 6.248968 5.913902 1.850420 2.279039 5.506980 2.199055 3.535674 3.220297 6.401763 5.721181 3.019101 3.257038 4.993399 5.505891 4.207013 7.113903 6.465785 6.932193 0.980904 0.000000 3.014139 1.995780 3.342689 3.296203 4.279895 4.411556 6.326721 4.871389 2.234549 6.372399 6.153941 3.062434 3.489171 5.576478 2.965635 4.485446 3.950590 6.096396 5.278832 3.061512 2.979549 5.337056 5.628898 4.451628 6.648640 5.873357 6.654026 0.967928 1.527691 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:-.2582,1.4795,-.0656;.813,2.3784,-.2622;-.1717,.4159,-1.0341;-.0824,.8612,1.2258;-1.539,2.1078,-.1916;-1.5081,3.0136,.1237;-2.8845,-.5365,1.5019;1.1187,-2.7443,.1897;2.9747,.1749,1.289;-2.6018,-1.1564,-1.9726;-2.1055,-1.7684,-1.3972;2.4426,-.7012,-1.8741;2.3717,-1.4639,-1.2574;-1.9538,-.4618,-2.1482;1.5584,-.311,-1.8596;2.0771,-2.5878,.1519;2.2487,-1.9401,.868;-2.1973,-.9563,2.0652;-1.5187,-.2698,2.1296;2.4507,-.4031,1.883;1.5739,.0068,1.8612;-.7852,-2.1726,.0042;-1.3004,-1.961,.8144;-.4159,-1.31,-.2409;-3.7445,.3764,.1649;-3.0886,1.0902,.0498;-3.5912,-.1893,-.6146;3.4917,1.2379,-.1454;3.2945,.5786,-.8445;2.7323,1.8368,-.185; 0.6058938 0.3774731 0.3303979 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= 2.07D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49909725916 -1012.49909726 1 1.009394417447e+03 -4.576165995052e+03 1.474477832708e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.22% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.68D+01 1.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.77D+00 2.46D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.12D-02 1.80D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.16D-04 9.29D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.18D-07 3.86D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.52D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.15D-13 3.79D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.06D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.251 -0.281 95.369 0.106 -0.060 91.210 114.045 0.734 115.156 -0.039 -0.076 110.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9223.400S Tue Aug 1 18:49:20 2023 -24.55468 -24.54525 -24.54388 -19.02406 -19.02139 -19.02081 -19.01196 -19.00724 -19.00598 -19.00449 -19.00383 -19.00012 -6.75856 -1.10123 -1.06081 -1.05434 -0.92180 -0.91261 -0.90991 -0.90592 -0.90200 -0.89393 -0.89117 -0.88896 -0.87934 -0.48259 -0.43771 -0.43321 -0.42777 -0.42081 -0.41750 -0.41505 -0.41486 -0.41327 -0.40623 -0.39661 -0.39457 -0.33977 -0.33206 -0.32483 -0.30852 -0.30570 -0.30218 -0.29896 -0.29593 -0.28928 -0.28340 -0.27838 -0.27777 -0.27259 -0.26947 -0.25246 -0.22218 -0.22051 -0.21492 -0.21099 -0.20877 -0.20212 -0.20033 -0.19885 -0.19133 0.08276 0.10803 0.12114 0.12308 0.16828 0.17533 0.18139 0.18594 0.18726 0.21278 0.22182 0.22404 0.22986 0.23054 0.23924 0.24156 0.24368 0.24934 0.26056 0.27123 0.27227 0.27677 0.28017 0.28333 0.29141 0.29521 0.30176 0.30599 0.31125 0.31429 0.31688 0.32464 0.32942 0.33297 0.33717 0.34426 0.34656 0.34933 0.35153 0.35930 0.36136 0.36491 0.36832 0.37176 0.37629 0.38193 0.38308 0.38603 0.39221 0.39867 0.40826 0.41000 0.41853 0.43044 0.43238 0.43922 0.46548 0.47756 0.48629 0.50056 0.52591 0.53022 0.54044 0.55989 0.57579 0.58522 0.58804 0.59044 0.60899 0.61578 0.62473 0.63043 0.63594 0.63819 0.64403 0.64760 0.66113 0.66323 0.67013 0.68290 0.68707 0.69351 0.70472 0.71682 0.72656 0.73419 0.73915 0.74299 0.75804 0.77448 0.78381 0.81115 0.82057 0.89117 1.04996 1.05800 1.07066 1.07211 1.07690 1.08282 1.09449 1.09818 1.10682 1.11133 1.11652 1.12809 1.13173 1.13957 1.14236 1.14979 1.15737 1.16211 1.17231 1.17835 1.18287 1.19448 1.20015 1.20543 1.22317 1.23469 1.24137 1.25502 1.29657 1.33185 1.35134 1.36068 1.37063 1.37571 1.39162 1.40095 1.40863 1.42675 1.43863 1.44389 1.45986 1.47859 1.48086 1.48260 1.49174 1.49360 1.50391 1.50709 1.52424 1.53657 1.53986 1.54892 1.55285 1.55884 1.57919 1.58338 1.58689 1.60002 1.60896 1.61161 1.62895 1.62957 1.64998 1.66109 1.67324 1.68791 1.70119 1.72368 1.72531 1.75387 1.76593 1.78169 1.80069 1.80719 1.82575 1.84695 1.86462 1.87794 1.88340 1.88663 1.91228 1.92372 1.93929 1.94719 2.11459 2.15653 2.16290 2.21603 2.23211 2.25780 2.26899 2.28579 2.28991 2.31701 2.33395 2.34249 2.35776 2.36934 2.39266 2.40580 2.43668 2.45175 2.46771 2.47327 2.48381 2.51815 2.53914 2.68768 2.70201 2.72321 2.73603 2.76352 2.77267 2.77691 2.79145 2.79371 2.83227 2.85414 2.86075 2.86956 2.88068 2.89696 2.91208 2.94609 3.17142 3.19200 3.20199 3.22168 3.22454 3.23079 3.23915 3.24023 3.24447 3.25521 3.26096 3.26255 3.26883 3.26987 3.27801 3.28908 3.30471 3.32725 3.33425 3.43890 3.45440 3.45953 3.46747 3.46886 3.47258 3.48608 3.49441 3.62071 3.77578 3.79086 3.81170 3.81940 3.82877 3.84721 3.86320 3.88256 3.88480 3.90986 3.92238 3.93619 3.94826 3.95956 3.97268 3.98691 3.99923 4.01457 4.02461 4.02986 4.03444 4.03718 4.04094 4.05282 4.06520 4.08246 4.19622 4.30676 4.32217 4.45158 4.75318 4.76499 5.12251 5.12728 5.14261 5.14629 5.15232 5.16358 5.17541 5.20255 5.24233 5.40602 5.46106 5.46207 5.50067 5.51243 5.53559 5.55266 5.57690 5.60055 5.67398 5.73734 5.75767 5.76766 5.77610 5.78088 5.79397 5.82154 5.82886 6.42586 6.49023 6.51500 6.58677 6.61628 6.63584 6.68873 6.71760 6.74830 14.64909 50.00468 50.01472 50.02323 50.02688 50.03459 50.04092 50.04355 50.05942 50.07307 66.94242 66.95153 66.96512 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 0.972498 -0.450269 -0.470255 -0.478585 -0.735526 0.263502 0.379061 0.353640 0.365355 -0.614533 0.337427 -0.666013 0.385117 0.277968 0.276785 -0.743942 0.383926 -0.671541 0.279446 -0.671526 0.289314 -0.755510 0.409643 0.310680 -0.706193 0.353702 0.348337 -0.682545 0.366884 0.293155 -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 0.972498 -0.450269 -0.470255 -0.478585 -0.472024 0.000863 -0.004112 -0.006377 -0.013034 -0.016858 -0.035187 -0.004155 -0.022506 -1.00000 -8.16377676e-01 1.34043445e+00 -5.62573874e-02 1.00250823e+02 -2.81461163e-01 9.53690815e+01 1.05682413e-01 -5.96834073e-02 9.12096108e+01 -4.6312 -0.0005 -0.0003 0.0009 4.3819 5.1100 33.0372 46.2946 52.5978 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 33.0182 46.2886 52.5914 60.6790 61.6269 67.6955 74.8303 82.6804 87.1687 116.6303 120.0859 126.2574 137.0508 147.1992 160.4967 173.7087 199.0826 203.7335 204.0610 216.3656 229.5480 238.4501 239.6944 245.7290 255.0008 339.4573 358.9939 377.5379 431.9487 439.4975 447.2881 457.4745 475.8885 484.3152 495.2792 498.9910 514.4091 519.1344 555.7692 583.8819 597.1601 619.7055 628.2475 650.0054 664.2618 713.3084 734.4214 750.6864 765.1582 774.4512 826.9040 830.6018 848.9760 896.6731 962.5384 1019.0172 1040.2361 1117.0984 1156.0867 1695.5164 1698.0350 1710.5930 1715.3711 1719.8045 1723.7896 1725.9816 1730.8515 3424.5767 3438.5483 3501.4670 3503.6147 3522.0820 3553.6374 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF22 gas 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 1079.8284867733 30 30 30 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5.506980 2.199055 3.535674 3.220297 6.401763 5.721181 3.019101 3.257038 4.993399 5.505891 4.207013 7.113903 6.465785 6.932193 0.980904 0.000000 3.014139 1.995780 3.342689 3.296203 4.279895 4.411556 6.326721 4.871389 2.234549 6.372399 6.153941 3.062434 3.489171 5.576478 2.965635 4.485446 3.950590 6.096396 5.278832 3.061512 2.979549 5.337056 5.628898 4.451628 6.648640 5.873357 6.654026 0.967928 1.527691 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:-.2582,1.4795,-.0656;.813,2.3784,-.2622;-.1717,.4159,-1.0341;-.0824,.8612,1.2258;-1.539,2.1078,-.1916;-1.5081,3.0136,.1237;-2.8845,-.5365,1.5019;1.1187,-2.7443,.1897;2.9747,.1749,1.289;-2.6018,-1.1564,-1.9726;-2.1055,-1.7684,-1.3972;2.4426,-.7012,-1.8741;2.3717,-1.4639,-1.2574;-1.9538,-.4618,-2.1482;1.5584,-.311,-1.8596;2.0771,-2.5878,.1519;2.2487,-1.9401,.868;-2.1973,-.9563,2.0652;-1.5187,-.2698,2.1296;2.4507,-.4031,1.883;1.5739,.0068,1.8612;-.7852,-2.1726,.0042;-1.3004,-1.961,.8144;-.4159,-1.31,-.2409;-3.7445,.3764,.1649;-3.0886,1.0902,.0498;-3.5912,-.1893,-.6146;3.4917,1.2379,-.1454;3.2945,.5786,-.8445;2.7323,1.8368,-.185; 0.6058938 0.3774731 0.3303979 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= 2.07D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49909725915 -1012.49909726 1 1.009394408310e+03 -4.576165991994e+03 1.474477838787e+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. PT88.800S Tue Aug 1 18:49:31 2023 -24.55468 -24.54525 -24.54388 -19.02406 -19.02139 -19.02081 -19.01196 -19.00724 -19.00598 -19.00449 -19.00383 -19.00012 -6.75856 -1.10123 -1.06081 -1.05434 -0.92180 -0.91261 -0.90991 -0.90592 -0.90200 -0.89393 -0.89117 -0.88896 -0.87934 -0.48259 -0.43771 -0.43321 -0.42777 -0.42081 -0.41750 -0.41505 -0.41486 -0.41327 -0.40623 -0.39661 -0.39457 -0.33977 -0.33206 -0.32483 -0.30852 -0.30570 -0.30218 -0.29896 -0.29593 -0.28928 -0.28340 -0.27838 -0.27777 -0.27259 -0.26947 -0.25246 -0.22218 -0.22051 -0.21492 -0.21099 -0.20877 -0.20212 -0.20033 -0.19885 -0.19133 0.08276 0.10803 0.12114 0.12308 0.16828 0.17533 0.18139 0.18594 0.18726 0.21278 0.22182 0.22404 0.22986 0.23054 0.23924 0.24156 0.24368 0.24934 0.26056 0.27123 0.27227 0.27677 0.28017 0.28333 0.29141 0.29521 0.30176 0.30599 0.31125 0.31429 0.31688 0.32464 0.32942 0.33297 0.33717 0.34426 0.34656 0.34933 0.35153 0.35930 0.36136 0.36491 0.36832 0.37176 0.37629 0.38193 0.38308 0.38603 0.39221 0.39867 0.40826 0.41000 0.41853 0.43044 0.43238 0.43922 0.46548 0.47756 0.48629 0.50056 0.52591 0.53022 0.54044 0.55989 0.57579 0.58522 0.58804 0.59044 0.60899 0.61578 0.62473 0.63043 0.63594 0.63819 0.64403 0.64760 0.66113 0.66323 0.67013 0.68290 0.68707 0.69351 0.70472 0.71682 0.72656 0.73419 0.73915 0.74299 0.75804 0.77448 0.78381 0.81115 0.82057 0.89117 1.04996 1.05800 1.07066 1.07211 1.07690 1.08282 1.09449 1.09818 1.10682 1.11133 1.11652 1.12809 1.13173 1.13957 1.14236 1.14979 1.15737 1.16211 1.17231 1.17835 1.18287 1.19448 1.20016 1.20543 1.22317 1.23469 1.24137 1.25502 1.29657 1.33185 1.35134 1.36068 1.37063 1.37571 1.39162 1.40095 1.40863 1.42675 1.43863 1.44389 1.45986 1.47859 1.48086 1.48260 1.49174 1.49360 1.50391 1.50709 1.52424 1.53657 1.53986 1.54892 1.55285 1.55884 1.57919 1.58338 1.58689 1.60002 1.60896 1.61161 1.62895 1.62957 1.64998 1.66109 1.67324 1.68791 1.70119 1.72368 1.72531 1.75387 1.76593 1.78169 1.80069 1.80719 1.82575 1.84695 1.86462 1.87794 1.88340 1.88663 1.91228 1.92372 1.93929 1.94719 2.11459 2.15653 2.16290 2.21603 2.23211 2.25780 2.26899 2.28579 2.28991 2.31701 2.33395 2.34249 2.35776 2.36934 2.39266 2.40580 2.43668 2.45175 2.46771 2.47327 2.48381 2.51815 2.53914 2.68768 2.70201 2.72321 2.73603 2.76352 2.77267 2.77691 2.79145 2.79371 2.83227 2.85414 2.86075 2.86956 2.88068 2.89696 2.91208 2.94609 3.17142 3.19200 3.20199 3.22168 3.22454 3.23079 3.23915 3.24023 3.24447 3.25521 3.26096 3.26255 3.26883 3.26987 3.27801 3.28908 3.30471 3.32725 3.33425 3.43890 3.45440 3.45953 3.46747 3.46886 3.47258 3.48608 3.49441 3.62071 3.77578 3.79086 3.81170 3.81940 3.82877 3.84721 3.86320 3.88256 3.88480 3.90986 3.92238 3.93619 3.94826 3.95956 3.97268 3.98691 3.99923 4.01457 4.02461 4.02986 4.03444 4.03718 4.04094 4.05282 4.06520 4.08246 4.19622 4.30676 4.32217 4.45158 4.75318 4.76499 5.12251 5.12728 5.14261 5.14629 5.15232 5.16358 5.17541 5.20255 5.24233 5.40602 5.46106 5.46207 5.50067 5.51243 5.53559 5.55266 5.57690 5.60055 5.67398 5.73734 5.75767 5.76766 5.77610 5.78088 5.79397 5.82154 5.82886 6.42586 6.49023 6.51500 6.58677 6.61628 6.63584 6.68873 6.71760 6.74830 14.64909 50.00468 50.01472 50.02323 50.02688 50.03459 50.04092 50.04355 50.05942 50.07307 66.94242 66.95153 66.96512 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 0.972498 -0.450269 -0.470255 -0.478585 -0.735525 0.263501 0.379061 0.353640 0.365355 -0.614532 0.337427 -0.666013 0.385117 0.277968 0.276785 -0.743942 0.383926 -0.671540 0.279446 -0.671526 0.289314 -0.755510 0.409643 0.310680 -0.706194 0.353702 0.348337 -0.682545 0.366884 0.293155 -1.00000 -2.0750 3.4070 -0.1430 3.9918 -138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491 -25.0842 14.8805 10.2037 -1.8926 0.5452 1.4491 4.8996 55.2281 -6.1257 -33.3133 8.9959 1.2003 -0.7359 25.7964 8.1288 -0.2382 -3224.7614 -1248.6985 -936.7894 -24.1654 9.2316 16.1308 22.3893 4.2531 -6.0021 -708.9902 -715.4828 -363.0291 -6.9286 -11.5067 -22.7004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4990973 RMSD=2.244e-09 Dipole=-1.2334355,-0.8563764,-0.4600618 Quadrupole=-7.2868388,4.8891631,2.3976757,10.3062037,-8.5601636,6.8051948 PG=C01 [X(B1F3H17O9)] 0 -0.8178395661 -1.1650898451 -0.2270227658 0 -0.4402147775 -2.4068271769 0.329510914 0 -0.7359854148 -0.1438284642 0.786402455 0 0.1602697738 -0.81593516 -1.2281612395 0 -2.1486967435 -1.1768473509 -0.755981754 0 -2.3645468805 -2.0380957927 -1.1199944699 0 -1.3360567414 1.5978698331 -2.5758011256 0 2.1613375097 2.030375644 0.6185165973 0 2.8876976578 -1.495855304 0.1573982935 0 -2.4102379422 2.3954195329 0.7024547345 0 -1.5031449821 2.6774312727 0.4796604205 0 1.4187707826 -0.1555494422 2.8223336243 0 1.960714216 0.4974893827 2.3254507791 0 -2.2707051485 1.5143346618 1.0731413854 0 0.5639272161 -0.1349690261 2.3717237057 0 2.8338970734 1.4884646492 1.0638940196 0 3.0174969604 0.758775657 0.4348704959 0 -0.3648993575 1.6274296163 -2.7230906601 0 -0.0901624092 0.7158943744 -2.550897695 0 2.9844568803 -0.815380192 -0.5419335769 0 2.1108354631 -0.8118461869 -0.9590764885 0 0.3363818106 2.3390198473 -0.1302160318 0 0.204427335 2.2823917036 -1.1028488224 0 0.1542152268 1.4315577904 0.1593619948 0 -2.998103445 1.2771460979 -1.8721051346 0 -2.8334202195 0.3691977483 -1.5536142357 0 -2.9885225375 1.8022701397 -1.0503251425 0 2.2042630722 -2.5233785698 1.5473175992 0 2.0130113413 -1.7742597157 2.1509859904 0 1.3356027487 -2.7377985647 1.1780784589 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 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:-.8178,-1.1651,-.227;-.4402,-2.4068,.3295;-.736,-.1438,.7864;.1603,-.8159,-1.2282;-2.1487,-1.1768,-.756;-2.3645,-2.0381,-1.12;-1.3361,1.5979,-2.5758;2.1613,2.0304,.6185;2.8877,-1.4959,.1574;-2.4102,2.3954,.7025;-1.5031,2.6774,.4797;1.4188,-.1555,2.8223;1.9607,.4975,2.3255;-2.2707,1.5143,1.0731;.5639,-.135,2.3717;2.8339,1.4885,1.0639;3.0175,.7588,.4349;-.3649,1.6274,-2.7231;-.0902,.7159,-2.5509;2.9845,-.8154,-.5419;2.1108,-.8118,-.9591;.3364,2.339,-.1302;.2044,2.2824,-1.1028;.1542,1.4316,.1594;-2.9981,1.2771,-1.8721;-2.8334,.3692,-1.5536;-2.9885,1.8023,-1.0503;2.2043,-2.5234,1.5473;2.013,-1.7743,2.151;1.3356,-2.7378,1.1781; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF22 gas 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 1079.8284867733 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) -0.0338391359 0.000000 1.412176 0.000000 1.441078 2.327529 0.000000 1.442527 2.306049 2.305096 0.000000 1.432172 2.368556 2.332773 2.384227 0.000000 1.987924 2.437228 3.142421 2.807147 0.959607 0.000000 3.663230 5.028018 3.833799 3.143498 3.416311 4.049372 0.000000 4.449880 5.151734 3.626269 3.939032 5.545441 6.329179 4.756311 0.000000 3.740079 3.454634 3.918508 3.133836 5.128479 5.432479 5.906066 3.629674 0.000000 4.009599 5.204003 3.042688 4.543962 3.867368 4.793690 3.540750 4.586895 6.596001 0.000000 3.966612 5.196350 2.939750 4.229328 4.098660 5.053425 3.244875 3.723761 6.066273 0.975697 0.000000 3.914099 3.839042 2.964478 4.292603 5.155018 5.779223 6.308995 3.191627 3.325063 5.065830 4.695901 0.000000 4.123063 4.264187 3.170512 4.194621 5.402397 6.083434 6.008478 2.302958 3.087584 5.034032 4.489700 0.983390 0.000000 3.313693 4.390808 2.277518 4.078700 3.256231 4.175933 3.767669 4.485085 6.042264 0.966017 1.514649 4.411396 4.528484 0.000000 3.118319 3.215630 2.050145 3.685896 4.269237 4.938618 5.575901 3.211569 3.486425 4.246762 3.970175 0.966556 1.534001 3.527274 0.000000 4.694997 5.141247 3.935155 4.208570 5.936504 6.650550 5.536051 0.971784 3.119422 5.334244 4.534854 2.792396 1.826474 5.104676 3.081999 0.000000 4.341563 4.689127 3.876454 3.661849 5.643963 6.261509 5.359259 1.543924 2.275346 5.675430 4.911156 3.015277 2.181594 5.379902 3.251182 0.980727 0.000000 3.772754 5.059573 3.948620 2.912155 3.862049 4.472648 0.982708 4.208394 5.350842 4.062952 3.557488 6.091980 5.672126 4.249266 5.470457 4.959119 4.708278 0.000000 3.077013 4.262708 3.506249 2.039326 3.322914 3.847697 1.526681 4.103937 4.592859 4.334496 3.876652 5.648709 5.294579 4.304176 5.038254 4.713142 4.309779 0.967485 0.000000 3.831308 3.875628 4.007137 2.906362 5.150315 5.517339 5.350442 3.181587 0.980548 6.400037 5.777712 3.768958 3.315655 5.970994 3.848548 2.812304 1.852891 4.684331 3.979199 0.000000 3.039378 3.272962 3.405486 1.969043 4.279964 4.643127 4.505729 3.251088 1.522465 5.786825 5.225502 3.899839 3.539070 5.360870 3.734343 3.147484 2.287351 3.897573 3.116453 0.968109 0.000000 3.690580 4.830892 2.855643 3.345182 4.350692 5.237730 3.054053 1.996578 4.614998 2.870617 1.967316 4.013975 3.472750 2.987487 3.525918 2.896019 3.163048 2.778697 2.945535 4.139088 3.709940 0.000000 3.700977 4.945300 3.215617 3.101174 4.198076 5.026583 2.238582 2.618417 4.802428 3.179366 2.361397 4.777577 4.245428 3.383951 4.248003 3.498458 3.549556 1.838013 2.153495 4.199926 3.637220 0.983175 0.000000 2.799422 3.887865 1.915066 2.641303 3.597921 4.474306 3.119245 2.144282 4.005206 2.792919 2.098007 3.348048 2.971172 2.592698 2.741608 2.828800 2.954137 2.935367 2.813788 3.681143 3.179957 0.969808 1.523028 0.000000 3.663927 4.996155 3.768821 3.843303 2.826536 3.458019 1.833153 5.778441 6.815503 2.867835 3.118734 6.602965 6.543486 3.042999 5.717711 6.532762 6.463613 2.789380 3.038402 6.476037 5.594530 3.909034 3.443614 3.753374 0.000000 2.859449 4.120668 3.184039 3.236146 1.869577 2.490568 2.190114 5.694319 6.255971 3.061781 3.351385 6.124166 6.168252 2.920245 5.215787 6.342128 6.191855 3.007394 2.939428 6.022825 5.118008 3.994234 3.618289 3.604006 0.976180 0.000000 3.767614 5.110217 3.497827 4.098965 3.109194 3.891351 2.258207 5.418314 6.845889 1.938679 2.305018 6.185045 6.131334 2.259929 5.299360 6.202336 6.274309 3.116426 3.439829 6.541180 5.731089 3.491374 3.229273 3.387856 0.975279 1.526779 0.000000 3.758502 2.913743 3.858278 3.846629 5.105545 5.312634 6.820459 4.647708 1.858699 6.797204 6.475584 2.801656 3.128970 6.045933 3.012449 4.089624 3.559694 6.485845 5.705493 2.809080 3.036459 5.472295 5.841075 4.665902 7.293905 6.584909 7.240442 0.000000 3.746963 3.120293 3.475252 3.971105 5.111475 5.471009 6.702987 4.104353 2.194761 6.248968 5.913902 1.850420 2.279039 5.506980 2.199055 3.535674 3.220297 6.401763 5.721181 3.019101 3.257038 4.993399 5.505891 4.207013 7.113903 6.465785 6.932193 0.980904 0.000000 3.014139 1.995780 3.342689 3.296203 4.279895 4.411556 6.326721 4.871389 2.234549 6.372399 6.153941 3.062434 3.489171 5.576478 2.965635 4.485446 3.950590 6.096396 5.278832 3.061512 2.979549 5.337056 5.628898 4.451628 6.648640 5.873357 6.654026 0.967928 1.527691 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:-.2582,1.4795,-.0656;.813,2.3784,-.2622;-.1717,.4159,-1.0341;-.0824,.8612,1.2258;-1.539,2.1078,-.1916;-1.5081,3.0136,.1237;-2.8845,-.5365,1.5019;1.1187,-2.7443,.1897;2.9747,.1749,1.289;-2.6018,-1.1564,-1.9726;-2.1055,-1.7684,-1.3972;2.4426,-.7012,-1.8741;2.3717,-1.4639,-1.2574;-1.9538,-.4618,-2.1482;1.5584,-.311,-1.8596;2.0771,-2.5878,.1519;2.2487,-1.9401,.868;-2.1973,-.9563,2.0652;-1.5187,-.2698,2.1296;2.4507,-.4031,1.883;1.5739,.0068,1.8612;-.7852,-2.1726,.0042;-1.3004,-1.961,.8144;-.4159,-1.31,-.2409;-3.7445,.3764,.1649;-3.0886,1.0902,.0498;-3.5912,-.1893,-.6146;3.4917,1.2379,-.1454;3.2945,.5786,-.8445;2.7323,1.8368,-.185; 0.6058938 0.3774731 0.3303979 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= 2.07D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49909725915 -1012.49909726 1 1.009394408310e+03 -4.576165991994e+03 1.474477838787e+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. 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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 0.972498 -0.450269 -0.470255 -0.478585 -0.735525 0.263501 0.379061 0.353640 0.365355 -0.614532 0.337427 -0.666013 0.385117 0.277968 0.276785 -0.743942 0.383926 -0.671540 0.279446 -0.671526 0.289314 -0.755510 0.409643 0.310680 -0.706194 0.353702 0.348337 -0.682545 0.366884 0.293155 -1.00000 -2.0750 3.4070 -0.1430 3.9918 -138.5400 -98.5753 -103.2520 -1.8926 0.5452 1.4491 -25.0842 14.8805 10.2037 -1.8926 0.5452 1.4491 4.8996 55.2281 -6.1257 -33.3133 8.9959 1.2003 -0.7359 25.7964 8.1288 -0.2382 -3224.7614 -1248.6985 -936.7894 -24.1654 9.2316 16.1308 22.3893 4.2531 -6.0021 -708.9902 -715.4828 -363.0291 -6.9286 -11.5067 -22.7004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4990973 RMSD=2.244e-09 Dipole=-1.2334355,-0.8563764,-0.4600618 Quadrupole=-7.2868388,4.8891631,2.3976757,10.3062037,-8.5601636,6.8051948 PG=C01 [X(B1F3H17O9)] 0 -0.8178395661 -1.1650898451 -0.2270227658 0 -0.4402147775 -2.4068271769 0.329510914 0 -0.7359854148 -0.1438284642 0.786402455 0 0.1602697738 -0.81593516 -1.2281612395 0 -2.1486967435 -1.1768473509 -0.755981754 0 -2.3645468805 -2.0380957927 -1.1199944699 0 -1.3360567414 1.5978698331 -2.5758011256 0 2.1613375097 2.030375644 0.6185165973 0 2.8876976578 -1.495855304 0.1573982935 0 -2.4102379422 2.3954195329 0.7024547345 0 -1.5031449821 2.6774312727 0.4796604205 0 1.4187707826 -0.1555494422 2.8223336243 0 1.960714216 0.4974893827 2.3254507791 0 -2.2707051485 1.5143346618 1.0731413854 0 0.5639272161 -0.1349690261 2.3717237057 0 2.8338970734 1.4884646492 1.0638940196 0 3.0174969604 0.758775657 0.4348704959 0 -0.3648993575 1.6274296163 -2.7230906601 0 -0.0901624092 0.7158943744 -2.550897695 0 2.9844568803 -0.815380192 -0.5419335769 0 2.1108354631 -0.8118461869 -0.9590764885 0 0.3363818106 2.3390198473 -0.1302160318 0 0.204427335 2.2823917036 -1.1028488224 0 0.1542152268 1.4315577904 0.1593619948 0 -2.998103445 1.2771460979 -1.8721051346 0 -2.8334202195 0.3691977483 -1.5536142357 0 -2.9885225375 1.8022701397 -1.0503251425 0 2.2042630722 -2.5233785698 1.5473175992 0 2.0130113413 -1.7742597157 2.1509859904 0 1.3356027487 -2.7377985647 1.1780784589 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 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:-.8178,-1.1651,-.227;-.4402,-2.4068,.3295;-.736,-.1438,.7864;.1603,-.8159,-1.2282;-2.1487,-1.1768,-.756;-2.3645,-2.0381,-1.12;-1.3361,1.5979,-2.5758;2.1613,2.0304,.6185;2.8877,-1.4959,.1574;-2.4102,2.3954,.7025;-1.5031,2.6774,.4797;1.4188,-.1555,2.8223;1.9607,.4975,2.3255;-2.2707,1.5143,1.0731;.5639,-.135,2.3717;2.8339,1.4885,1.0639;3.0175,.7588,.4349;-.3649,1.6274,-2.7231;-.0902,.7159,-2.5509;2.9845,-.8154,-.5419;2.1108,-.8118,-.9591;.3364,2.339,-.1302;.2044,2.2824,-1.1028;.1542,1.4316,.1594;-2.9981,1.2771,-1.8721;-2.8334,.3692,-1.5536;-2.9885,1.8023,-1.0503;2.2043,-2.5234,1.5473;2.013,-1.7743,2.151;1.3356,-2.7378,1.1781; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF22 gas 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 1079.8284867733 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) -0.0338391359 0.000000 1.412176 0.000000 1.441078 2.327529 0.000000 1.442527 2.306049 2.305096 0.000000 1.432172 2.368556 2.332773 2.384227 0.000000 1.987924 2.437228 3.142421 2.807147 0.959607 0.000000 3.663230 5.028018 3.833799 3.143498 3.416311 4.049372 0.000000 4.449880 5.151734 3.626269 3.939032 5.545441 6.329179 4.756311 0.000000 3.740079 3.454634 3.918508 3.133836 5.128479 5.432479 5.906066 3.629674 0.000000 4.009599 5.204003 3.042688 4.543962 3.867368 4.793690 3.540750 4.586895 6.596001 0.000000 3.966612 5.196350 2.939750 4.229328 4.098660 5.053425 3.244875 3.723761 6.066273 0.975697 0.000000 3.914099 3.839042 2.964478 4.292603 5.155018 5.779223 6.308995 3.191627 3.325063 5.065830 4.695901 0.000000 4.123063 4.264187 3.170512 4.194621 5.402397 6.083434 6.008478 2.302958 3.087584 5.034032 4.489700 0.983390 0.000000 3.313693 4.390808 2.277518 4.078700 3.256231 4.175933 3.767669 4.485085 6.042264 0.966017 1.514649 4.411396 4.528484 0.000000 3.118319 3.215630 2.050145 3.685896 4.269237 4.938618 5.575901 3.211569 3.486425 4.246762 3.970175 0.966556 1.534001 3.527274 0.000000 4.694997 5.141247 3.935155 4.208570 5.936504 6.650550 5.536051 0.971784 3.119422 5.334244 4.534854 2.792396 1.826474 5.104676 3.081999 0.000000 4.341563 4.689127 3.876454 3.661849 5.643963 6.261509 5.359259 1.543924 2.275346 5.675430 4.911156 3.015277 2.181594 5.379902 3.251182 0.980727 0.000000 3.772754 5.059573 3.948620 2.912155 3.862049 4.472648 0.982708 4.208394 5.350842 4.062952 3.557488 6.091980 5.672126 4.249266 5.470457 4.959119 4.708278 0.000000 3.077013 4.262708 3.506249 2.039326 3.322914 3.847697 1.526681 4.103937 4.592859 4.334496 3.876652 5.648709 5.294579 4.304176 5.038254 4.713142 4.309779 0.967485 0.000000 3.831308 3.875628 4.007137 2.906362 5.150315 5.517339 5.350442 3.181587 0.980548 6.400037 5.777712 3.768958 3.315655 5.970994 3.848548 2.812304 1.852891 4.684331 3.979199 0.000000 3.039378 3.272962 3.405486 1.969043 4.279964 4.643127 4.505729 3.251088 1.522465 5.786825 5.225502 3.899839 3.539070 5.360870 3.734343 3.147484 2.287351 3.897573 3.116453 0.968109 0.000000 3.690580 4.830892 2.855643 3.345182 4.350692 5.237730 3.054053 1.996578 4.614998 2.870617 1.967316 4.013975 3.472750 2.987487 3.525918 2.896019 3.163048 2.778697 2.945535 4.139088 3.709940 0.000000 3.700977 4.945300 3.215617 3.101174 4.198076 5.026583 2.238582 2.618417 4.802428 3.179366 2.361397 4.777577 4.245428 3.383951 4.248003 3.498458 3.549556 1.838013 2.153495 4.199926 3.637220 0.983175 0.000000 2.799422 3.887865 1.915066 2.641303 3.597921 4.474306 3.119245 2.144282 4.005206 2.792919 2.098007 3.348048 2.971172 2.592698 2.741608 2.828800 2.954137 2.935367 2.813788 3.681143 3.179957 0.969808 1.523028 0.000000 3.663927 4.996155 3.768821 3.843303 2.826536 3.458019 1.833153 5.778441 6.815503 2.867835 3.118734 6.602965 6.543486 3.042999 5.717711 6.532762 6.463613 2.789380 3.038402 6.476037 5.594530 3.909034 3.443614 3.753374 0.000000 2.859449 4.120668 3.184039 3.236146 1.869577 2.490568 2.190114 5.694319 6.255971 3.061781 3.351385 6.124166 6.168252 2.920245 5.215787 6.342128 6.191855 3.007394 2.939428 6.022825 5.118008 3.994234 3.618289 3.604006 0.976180 0.000000 3.767614 5.110217 3.497827 4.098965 3.109194 3.891351 2.258207 5.418314 6.845889 1.938679 2.305018 6.185045 6.131334 2.259929 5.299360 6.202336 6.274309 3.116426 3.439829 6.541180 5.731089 3.491374 3.229273 3.387856 0.975279 1.526779 0.000000 3.758502 2.913743 3.858278 3.846629 5.105545 5.312634 6.820459 4.647708 1.858699 6.797204 6.475584 2.801656 3.128970 6.045933 3.012449 4.089624 3.559694 6.485845 5.705493 2.809080 3.036459 5.472295 5.841075 4.665902 7.293905 6.584909 7.240442 0.000000 3.746963 3.120293 3.475252 3.971105 5.111475 5.471009 6.702987 4.104353 2.194761 6.248968 5.913902 1.850420 2.279039 5.506980 2.199055 3.535674 3.220297 6.401763 5.721181 3.019101 3.257038 4.993399 5.505891 4.207013 7.113903 6.465785 6.932193 0.980904 0.000000 3.014139 1.995780 3.342689 3.296203 4.279895 4.411556 6.326721 4.871389 2.234549 6.372399 6.153941 3.062434 3.489171 5.576478 2.965635 4.485446 3.950590 6.096396 5.278832 3.061512 2.979549 5.337056 5.628898 4.451628 6.648640 5.873357 6.654026 0.967928 1.527691 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:-.2582,1.4795,-.0656;.813,2.3784,-.2622;-.1717,.4159,-1.0341;-.0824,.8612,1.2258;-1.539,2.1078,-.1916;-1.5081,3.0136,.1237;-2.8845,-.5365,1.5019;1.1187,-2.7443,.1897;2.9747,.1749,1.289;-2.6018,-1.1564,-1.9726;-2.1055,-1.7684,-1.3972;2.4426,-.7012,-1.8741;2.3717,-1.4639,-1.2574;-1.9538,-.4618,-2.1482;1.5584,-.311,-1.8596;2.0771,-2.5878,.1519;2.2487,-1.9401,.868;-2.1973,-.9563,2.0652;-1.5187,-.2698,2.1296;2.4507,-.4031,1.883;1.5739,.0068,1.8612;-.7852,-2.1726,.0042;-1.3004,-1.961,.8144;-.4159,-1.31,-.2409;-3.7445,.3764,.1649;-3.0886,1.0902,.0498;-3.5912,-.1893,-.6146;3.4917,1.2379,-.1454;3.2945,.5786,-.8445;2.7323,1.8368,-.185; 0.6058938 0.3774731 0.3303979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.52D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50561020179 -1012.54937254330 -0.043762341506 -1012.54965205311 -0.000279509810 -1012.55011938928 -0.000467336175 -1012.55014688014 -0.000027490861 -1012.55014807605 -0.000001195906 -1012.55014815110 -0.000000075050 -1012.55014816432 -0.000000013225 -1012.55014816466 -0.000000000337 -1012.55014816 9 1.009229807213e+03 -4.576606242948e+03 1.475031639933e+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. PT2776.500S Tue Aug 1 19:05:53 2023 -24.54836 -24.53897 -24.53846 -19.02164 -19.01731 -19.01545 -19.00930 -19.00466 -19.00359 -19.00233 -19.00125 -18.99818 -6.74463 -1.09344 -1.05380 -1.04737 -0.91692 -0.90674 -0.90504 -0.90172 -0.89714 -0.88983 -0.88730 -0.88460 -0.87549 -0.47516 -0.43154 -0.42762 -0.42347 -0.41609 -0.41351 -0.41093 -0.40985 -0.40881 -0.40252 -0.39046 -0.38878 -0.33477 -0.32731 -0.31987 -0.30588 -0.30280 -0.29925 -0.29587 -0.29339 -0.28585 -0.28147 -0.27663 -0.27445 -0.26881 -0.26777 -0.24852 -0.21947 -0.21659 -0.21237 -0.20857 -0.20659 -0.20034 -0.19836 -0.19716 -0.18983 0.08421 0.10910 0.12207 0.12377 0.16815 0.17526 0.18139 0.18550 0.18676 0.21117 0.22136 0.22271 0.22923 0.22996 0.23678 0.24024 0.24263 0.24737 0.26095 0.26797 0.27108 0.27360 0.27768 0.28163 0.28638 0.29325 0.29974 0.30290 0.30922 0.31130 0.31498 0.32108 0.32523 0.33183 0.33551 0.33927 0.34211 0.34632 0.34703 0.35522 0.35696 0.36359 0.36663 0.36821 0.37360 0.37748 0.37863 0.38238 0.38553 0.38955 0.39788 0.40106 0.40564 0.41817 0.42459 0.42710 0.45135 0.46857 0.47557 0.48125 0.49411 0.50410 0.50959 0.52784 0.53579 0.54347 0.55763 0.56752 0.57339 0.58814 0.59440 0.59556 0.60180 0.60879 0.61373 0.62001 0.62274 0.62411 0.63064 0.63680 0.65152 0.65814 0.66126 0.66804 0.67121 0.67485 0.68569 0.69690 0.70774 0.71565 0.72283 0.72527 0.73241 0.74889 0.75270 0.75640 0.76790 0.76987 0.77567 0.79029 0.80061 0.80502 0.82125 0.82782 0.84542 0.84653 0.85649 0.86130 0.86469 0.87360 0.88577 0.89866 0.91447 0.92013 0.93498 0.95762 0.96500 0.97820 0.98739 0.98941 0.99972 1.01017 1.01419 1.01612 1.02298 1.02820 1.03027 1.04247 1.04895 1.05490 1.05857 1.06313 1.07058 1.07895 1.08748 1.08935 1.09216 1.10149 1.11011 1.11521 1.12067 1.12730 1.13382 1.13505 1.14049 1.14269 1.15076 1.15787 1.15940 1.16836 1.17263 1.17820 1.18054 1.18519 1.19331 1.19747 1.21306 1.22128 1.22979 1.23609 1.23921 1.25820 1.26410 1.26524 1.27582 1.27761 1.28449 1.29074 1.29669 1.31702 1.32400 1.33612 1.33752 1.34434 1.35168 1.36026 1.36716 1.37195 1.38802 1.39481 1.40992 1.41092 1.41572 1.43115 1.43921 1.44905 1.44947 1.46255 1.47251 1.48033 1.48739 1.49230 1.51043 1.51382 1.52116 1.53463 1.54515 1.55156 1.56083 1.56727 1.57115 1.57904 1.58276 1.59704 1.60513 1.61553 1.62029 1.64072 1.64352 1.65154 1.67242 1.68493 1.68825 1.69383 1.71031 1.72938 1.73324 1.74171 1.77676 1.79256 1.80004 1.80268 1.81289 1.81926 1.83761 1.84516 1.85707 1.87070 1.88815 1.90530 1.91712 1.95135 1.96281 1.98209 2.03089 2.04827 2.06093 2.08618 2.09411 2.10389 2.11904 2.12427 2.14678 2.15425 2.16115 2.18047 2.18383 2.21061 2.21439 2.23242 2.25155 2.27239 2.29335 2.30793 2.31401 2.33061 2.33873 2.35372 2.35922 2.36477 2.38137 2.41750 2.46582 2.59051 2.61749 2.70213 2.77920 2.79288 2.80194 2.81646 2.83077 2.84040 2.84997 2.85636 2.86506 2.86968 2.89357 2.92992 2.94895 2.97507 2.98454 3.00011 3.00722 3.03577 3.05998 3.06942 3.09094 3.14827 3.22223 3.26239 3.27439 3.27704 3.29589 3.30223 3.31992 3.32701 3.33624 3.35930 3.37449 3.38189 3.40052 3.41243 3.42014 3.44350 3.45842 3.47318 3.47707 3.49081 3.51809 3.52672 3.54287 3.54691 3.55653 3.56514 3.57120 3.57637 3.58456 3.58722 3.59224 3.59798 3.60523 3.61301 3.64493 3.64926 3.65569 3.66401 3.67464 3.68334 3.68669 3.70229 3.72146 3.74302 3.83478 3.84074 3.97551 3.99230 4.00630 4.01570 4.03748 4.04418 4.05471 4.07146 4.09765 4.16759 4.19224 4.21264 4.22012 4.23642 4.23825 4.25692 4.27395 4.28365 4.30929 4.31510 4.32801 4.33209 4.33933 4.34381 4.37716 4.38851 4.39607 4.42389 4.43891 4.44121 4.45513 4.46211 4.48341 4.48962 4.51367 4.73310 4.76226 4.76425 4.79227 4.79982 4.80868 4.81740 4.82684 4.83598 4.84265 4.86021 4.87849 4.88784 4.89730 4.90248 4.92054 4.93668 4.94072 4.96787 4.98255 4.98905 4.99712 4.99914 5.03332 5.04269 5.05126 5.06868 5.09535 5.11080 5.12063 5.12665 5.12840 5.13129 5.13490 5.13768 5.14110 5.14596 5.14859 5.15680 5.20466 5.22454 5.23723 5.26931 5.28767 5.30375 5.31327 5.32308 5.32763 5.32957 5.33617 5.35432 5.36336 5.37123 5.37760 5.39164 5.39294 5.40319 5.41041 5.41590 5.42645 5.43236 5.43757 5.43958 5.44304 5.44634 5.45650 5.46345 5.46841 5.47351 5.49110 5.52992 5.53833 5.54766 5.55450 5.55846 5.56889 5.58592 5.59089 5.62823 5.63675 5.67268 5.69916 5.70361 5.71026 5.71489 5.71755 5.72316 5.72862 5.73274 5.73574 5.75137 5.76023 5.77714 5.78001 5.79547 5.80315 5.80538 5.82940 5.85853 5.89373 5.90573 5.91348 5.92269 5.94889 5.95343 5.98129 6.01082 6.02437 6.10478 6.24479 6.53553 6.61220 6.63597 6.67405 6.71240 6.73945 6.75717 6.76010 6.76914 6.77206 6.80589 6.81835 6.83336 6.84830 6.89606 6.96078 6.96829 7.02768 7.04135 7.07364 7.08000 7.10501 7.11351 7.12400 7.12930 7.13289 7.14564 7.15488 7.17956 7.19234 7.19704 7.20248 7.20914 7.21516 7.22275 7.23224 7.24405 7.27235 7.32353 7.41609 7.48272 7.49843 7.56221 7.56720 7.78477 8.14563 8.19075 14.47155 14.47373 14.47741 14.48845 14.49058 14.49219 14.49503 14.49974 14.50250 14.50356 14.50677 14.50967 14.51476 14.52258 14.53201 14.53403 14.54352 14.55079 14.55852 14.56817 14.56925 14.57797 14.58314 14.59172 14.60273 14.61707 14.66650 14.75992 14.78277 14.79449 14.80176 14.80481 14.80887 14.81053 14.81402 14.84618 15.08491 15.19753 15.20340 15.20481 15.20826 15.20880 15.21281 15.21432 15.21917 16.12664 19.46053 19.46608 19.47544 19.49057 19.50930 19.51557 19.52241 19.58052 19.60996 19.62684 19.65003 19.67905 19.69688 19.73375 19.75192 50.12886 50.14797 50.15200 50.15929 50.16481 50.16950 50.17357 50.18493 50.29189 67.08701 67.18034 67.19194 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 1.165436 -0.476734 -0.355454 -0.518759 -0.910097 0.220400 0.369192 0.320831 0.344165 -0.583839 0.316960 -0.665500 0.374402 0.256340 0.282858 -0.701636 0.367399 -0.664715 0.280204 -0.663477 0.298724 -0.801964 0.377832 0.383977 -0.696997 0.381939 0.316010 -0.658538 0.349450 0.291592 -1.00000 -1.9420 3.0676 -0.1401 3.6334 -135.5137 -97.7271 -102.0323 -1.6770 0.5065 1.3553 -23.7560 14.0306 9.7254 -1.6770 0.5065 1.3553 6.4110 51.3583 -5.8713 -31.9829 6.8664 1.1608 -0.6140 24.2106 8.0008 0.0399 -3158.8710 -1239.6807 -926.4332 -20.0687 8.6042 15.2833 22.9120 4.1980 -7.7886 -699.8681 -702.3908 -361.0765 -4.8345 -11.6030 -21.0514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5501482 RMSD=9.594e-09 Dipole=-1.1354339,-0.7583504,-0.4232289 Quadrupole=-6.9572535,4.655675,2.3015785,9.7018136,-8.1512462,6.4012884 PG=C01 [X(B1F3H17O9)] 0 -0.8178395661 -1.1650898451 -0.2270227658 0 -0.4402147775 -2.4068271769 0.329510914 0 -0.7359854148 -0.1438284642 0.786402455 0 0.1602697738 -0.81593516 -1.2281612395 0 -2.1486967435 -1.1768473509 -0.755981754 0 -2.3645468805 -2.0380957927 -1.1199944699 0 -1.3360567414 1.5978698331 -2.5758011256 0 2.1613375097 2.030375644 0.6185165973 0 2.8876976578 -1.495855304 0.1573982935 0 -2.4102379422 2.3954195329 0.7024547345 0 -1.5031449821 2.6774312727 0.4796604205 0 1.4187707826 -0.1555494422 2.8223336243 0 1.960714216 0.4974893827 2.3254507791 0 -2.2707051485 1.5143346618 1.0731413854 0 0.5639272161 -0.1349690261 2.3717237057 0 2.8338970734 1.4884646492 1.0638940196 0 3.0174969604 0.758775657 0.4348704959 0 -0.3648993575 1.6274296163 -2.7230906601 0 -0.0901624092 0.7158943744 -2.550897695 0 2.9844568803 -0.815380192 -0.5419335769 0 2.1108354631 -0.8118461869 -0.9590764885 0 0.3363818106 2.3390198473 -0.1302160318 0 0.204427335 2.2823917036 -1.1028488224 0 0.1542152268 1.4315577904 0.1593619948 0 -2.998103445 1.2771460979 -1.8721051346 0 -2.8334202195 0.3691977483 -1.5536142357 0 -2.9885225375 1.8022701397 -1.0503251425 0 2.2042630722 -2.5233785698 1.5473175992 0 2.0130113413 -1.7742597157 2.1509859904 0 1.3356027487 -2.7377985647 1.1780784589