Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 9Agua-BF3 CONF105 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7316,-.6487,-1.0339;.5704,-1.4202,-2.1553;1.6654,-1.184,-.1442;1.1798,.6474,-1.4376;-.5678,-.5411,-.3184;-1.3425,.0362,-.7755;-.5487,-.2929,.7005;-.8096,2.911,.6386;1.6295,3.5675,-.0625;.7807,-2.9937,.656;-.5928,.1021,2.0818;.323,.3857,2.311;-2.2913,.9317,-1.2559;-1.965,1.2355,-2.1263;-.7919,-.7141,2.6077;-2.2282,1.6847,-.6222;1.1586,2.8062,.2822;1.1907,2.1246,-.4077;-1.7343,2.6529,.7589;-1.7077,2.0171,1.4834;.0482,-3.5407,.9589;-.5996,-3.4731,.2527;-.922,1.3505,-3.6107;-1.0709,.5423,-4.1075;-.0409,1.2431,-3.2388;-.9874,-2.2818,3.1581;-.5191,-2.5634,3.9453;-.6441,-2.8302,2.4222;1.9634,.9258,2.2715;2.4023,.286,1.7036;1.8625,1.7184,1.7214; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212093/Gau-21375.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212093/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF105 #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 9Agua-BF3 CONF105 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 31 11 19 19 19 16 1 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 17 19 21 21 23 23 26 26 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 29 14 16 23 26 19 18 31 20 22 28 24 25 27 28 30 31 1.3707 1.3965 1.4295 1.4873 1.8008 1.0687 1.0488 1.3904 1.4374 0.9675 0.9592 0.963 0.9857 0.9912 1.7275 0.978 0.9862 1.8178 1.673 1.7575 0.9703 1.9365 0.9644 0.9607 1.7679 0.9603 0.9623 0.9582 0.9798 0.9615 0.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 18 8 8 16 10 10 22 14 14 24 15 15 27 12 12 30 17 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 23 19 18 31 31 16 20 20 22 28 28 24 25 25 27 28 28 30 31 31 29 112.5898 108.4324 109.3623 108.5283 107.7839 110.1334 125.7412 117.8095 117.9393 107.5106 105.9023 106.842 107.4623 106.255 103.0685 108.2636 159.6995 160.6603 106.6111 122.3083 96.9978 108.5343 104.0558 103.5867 103.9875 109.2606 108.4243 106.2734 101.6936 104.3623 119.2397 103.6739 106.3419 103.8229 99.7656 104.8448 156.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 11 11 4 21 5 5 11 11 4 21 6 7 12 15 18 28 6 7 12 15 18 28 13 11 29 26 17 26 13 11 29 26 17 26 8 8 1 10 11 6 8 8 1 10 11 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.0389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5074 166.3251 166.1784 169.7667 170.9969 180.5179 177.315 174.3405 183.1072 176.8735 185.1949 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 15 15 6 16 6 14 13 13 13 13 20 9 18 10 10 22 22 14 12 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 21 21 21 21 23 29 29 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 14 14 16 16 23 23 19 19 19 31 31 26 26 26 26 24 31 31 18 18 18 6 7 6 7 6 7 9 31 12 15 12 15 14 16 14 16 27 28 27 28 30 31 30 31 23 23 19 19 24 25 8 20 8 29 29 15 27 15 27 25 17 17 165.5446 -71.8577 45.9144 -69.9719 158.3621 167.3232 35.6573 49.092 -82.574 169.5214 43.3364 9.5455 -105.5714 -125.8513 119.0318 7.3219 -105.2876 140.3379 27.7284 137.0815 21.8599 27.3069 -87.9148 -36.096 70.3996 75.8727 -177.6318 6.1155 116.2514 -3.917 -116.2014 69.7115 -39.2117 68.5251 -41.6294 110.1545 -158.0391 -43.3056 37.2313 -87.3756 -73.6595 161.7335 -107.0194 -37.8231 69.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1092.8608962828 31 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= 394 RedAO= T EigKep= 1.70D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00085 0.00402 0.00505 0.00570 0.00650 0.00717 0.01011 0.01187 0.01286 0.01571 0.01741 0.01988 0.02016 0.02204 0.02337 0.02538 0.02954 0.03057 0.03083 0.03648 0.04089 0.04258 0.04440 0.04599 0.04867 0.05057 0.05156 0.05438 0.05842 0.06180 0.06474 0.06761 0.06956 0.07239 0.07549 0.07692 0.08329 0.08976 0.09500 0.09683 0.10219 0.10820 0.11238 0.11404 0.11963 0.12813 0.13477 0.13672 0.14185 0.14276 0.14901 0.16123 0.16886 0.17156 0.18404 0.19597 0.20126 0.21116 0.22133 0.25378 0.30306 0.36506 0.37443 0.39584 0.45246 0.46847 0.47856 0.49605 0.50249 0.50808 0.51746 0.52473 0.52859 0.54060 0.54203 0.54940 0.55261 0.55303 0.55423 0.55553 0.55827 0.56279 0.57314 0.84126 1.08540 1.76892 -1.39034732e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.59023 2.67192 2.72828 2.80979 3.40850 2.00017 1.94538 2.70884 2.86480 1.83538 1.81902 1.83356 1.86599 1.86411 3.29717 1.84810 1.86265 3.47644 3.27410 3.38233 1.84012 3.64667 1.83504 1.81898 3.36365 1.81805 1.83080 1.81612 1.85447 1.82587 1.83820 1.96652 1.90400 1.92500 1.88941 1.87482 1.90283 2.28414 2.02041 2.01994 1.88708 1.83146 1.88339 1.86317 1.87820 1.76986 1.87871 2.75624 2.74750 1.86409 2.20762 1.70131 1.89155 1.82167 1.86884 1.83844 1.94999 2.06661 2.14387 1.76796 1.85541 2.20639 1.83786 1.86766 1.79288 1.82350 1.83108 2.70062 2.99811 3.07719 2.86655 2.84271 2.83914 2.95795 3.14857 3.12555 3.03852 3.20043 3.07018 3.22946 3.02388 -1.11367 0.92072 -1.35271 2.69603 2.78118 0.54674 0.73750 -1.49694 2.98050 0.69182 0.17573 -1.81726 -2.09837 2.19183 0.11093 -1.83684 2.35477 0.40700 2.75503 0.62927 0.87089 -1.25486 -0.59153 1.28040 1.36237 -3.04889 -0.16411 1.73102 0.00129 -1.96805 1.96545 -0.09428 1.30463 -0.65133 1.95597 -2.83792 -0.78941 0.21979 -2.13706 -1.87419 2.05215 -2.01717 -0.70789 1.17199 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00005 0.00109 0.00004 -0.00004 -0.00005 0.00002 -0.00002 -0.00000 -0.00000 -0.00004 -0.00004 0.00045 -0.00003 -0.00003 0.00041 0.00028 0.00006 -0.00003 0.00076 -0.00001 0.00000 -0.00020 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00004 -0.00004 0.00005 0.00008 0.00001 -0.00004 -0.00006 -0.00011 0.00017 0.00011 -0.00011 -0.00007 0.00009 -0.00016 0.00008 0.00016 0.00005 -0.00034 -0.00002 -0.00004 -0.00012 0.00025 -0.00007 -0.00001 -0.00041 -0.00002 0.00013 -0.00062 0.00090 0.00004 0.00001 0.00014 -0.00022 -0.00005 0.00002 -0.00006 -0.00004 -0.00034 0.00005 -0.00011 -0.00015 -0.00001 -0.00030 0.00017 -0.00003 -0.00012 0.00019 -0.00002 -0.00023 -0.00037 0.00016 0.00015 0.00008 -0.00018 -0.00029 -0.00015 -0.00026 -0.00011 -0.00022 -0.00015 -0.00009 -0.00003 0.00011 -0.00023 -0.00009 0.00021 0.00006 0.00041 0.00026 -0.00024 -0.00001 -0.00015 0.00007 0.00054 0.00047 0.00049 0.00043 -0.00035 -0.00011 -0.00030 -0.00048 0.00051 -0.00005 0.00008 0.00032 -0.00024 -0.00007 0.00004 0.00007 -0.00004 0.00040 0.00029 -0.00064 -0.00029 -0.00031 -0.00004 -0.00001 -0.00004 0.00006 0.00015 0.00003 -0.00001 -0.00004 0.00007 -0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00004 0.00013 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00007 0.00003 -0.00007 0.00012 0.00008 0.00002 0.00001 0.00002 -0.00016 0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00008 0.00013 -0.00012 0.00034 0.00004 0.00000 0.00009 0.00023 0.00007 -0.00001 0.00009 0.00002 -0.00012 0.00004 -0.00012 0.00006 -0.00005 -0.00034 -0.00043 0.00014 0.00011 0.00029 -0.00006 0.00039 0.00009 0.00010 0.00010 0.00010 -0.00018 -0.00032 -0.00019 -0.00034 -0.00020 -0.00035 0.00018 0.00008 0.00057 0.00047 0.00050 0.00040 -0.00002 -0.00006 0.00015 0.00011 0.00040 -0.00003 0.00043 -0.00000 -0.00013 -0.00007 -0.00004 0.00002 -0.00026 -0.00023 0.00001 -0.00002 0.00052 0.00029 -0.00050 -0.00050 -0.00001 -0.00012 -0.00015 0.00006 -0.00023 0.00002 -0.00026 -0.00028 -0.00025 -0.00022 -0.00013 0.00007 -0.00002 0.00001 0.00124 0.00007 -0.00005 -0.00009 0.00009 -0.00002 -0.00000 -0.00002 -0.00004 -0.00002 0.00045 -0.00003 -0.00002 0.00038 0.00032 0.00020 -0.00006 0.00077 0.00000 -0.00001 -0.00026 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00004 0.00003 0.00008 0.00002 -0.00004 -0.00006 -0.00006 0.00021 0.00018 -0.00008 -0.00014 0.00021 -0.00008 0.00010 0.00017 0.00007 -0.00050 0.00002 -0.00003 -0.00013 0.00022 -0.00009 -0.00001 -0.00041 0.00006 0.00027 -0.00074 0.00124 0.00009 0.00001 0.00023 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00046 0.00008 -0.00023 -0.00008 -0.00006 -0.00064 -0.00026 0.00011 -0.00001 0.00047 -0.00008 0.00016 -0.00027 0.00026 0.00025 0.00018 -0.00036 -0.00062 -0.00034 -0.00060 -0.00031 -0.00057 0.00003 -0.00000 0.00054 0.00058 0.00027 0.00031 0.00019 -0.00001 0.00057 0.00038 0.00016 -0.00004 0.00028 0.00007 0.00041 0.00041 0.00046 0.00045 -0.00061 -0.00034 -0.00029 -0.00050 0.00104 0.00024 -0.00043 -0.00018 -0.00025 -0.00020 -0.00011 0.00013 -0.00027 0.00043 0.00003 -0.00091 -0.00054 -0.00053 2.59010 2.67199 2.72826 2.80981 3.40974 2.00024 1.94533 2.70875 2.86489 1.83536 1.81902 1.83355 1.86596 1.86409 3.29762 1.84807 1.86263 3.47682 3.27442 3.38252 1.84006 3.64743 1.83504 1.81898 3.36339 1.81804 1.83080 1.81612 1.85448 1.82587 1.83816 1.96648 1.90403 1.92509 1.88943 1.87478 1.90276 2.28407 2.02063 2.02012 1.88700 1.83132 1.88360 1.86308 1.87830 1.77003 1.87878 2.75573 2.74752 1.86406 2.20750 1.70153 1.89146 1.82166 1.86844 1.83851 1.95025 2.06587 2.14511 1.76805 1.85542 2.20662 1.83787 1.86767 1.79289 1.82353 1.83106 2.70017 2.99819 3.07696 2.86647 2.84264 2.83850 2.95769 3.14868 3.12554 3.03899 3.20035 3.07035 3.22919 3.02414 -1.11343 0.92089 -1.35307 2.69541 2.78084 0.54614 0.73720 -1.49751 2.98053 0.69182 0.17627 -1.81667 -2.09810 2.19214 0.11112 -1.83684 2.35534 0.40738 2.75519 0.62923 0.87117 -1.25479 -0.59112 1.28080 1.36282 -3.04844 -0.16472 1.73068 0.00099 -1.96855 1.96649 -0.09404 1.30420 -0.65151 1.95571 -2.83812 -0.78951 0.21991 -2.13733 -1.87376 2.05218 -2.01808 -0.70844 1.17146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.001793 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.523261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 17 19 21 21 23 23 26 26 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 29 14 16 23 26 19 18 31 20 22 28 24 25 27 28 30 31 1.3707 1.4139 1.4437 1.4869 1.8037 1.0584 1.0294 1.4335 1.516 0.9712 0.9626 0.9703 0.9874 0.9864 1.7448 0.978 0.9857 1.8397 1.7326 1.7898 0.9737 1.9297 0.9711 0.9626 1.78 0.9621 0.9688 0.961 0.9813 0.9662 0.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 18 8 8 16 10 10 22 14 14 24 15 15 27 12 12 30 17 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 23 19 18 31 31 16 20 20 22 28 28 24 25 25 27 28 28 30 31 31 29 112.6731 109.0913 110.2947 108.2553 107.4191 109.0239 130.8714 115.7612 115.7339 108.1219 104.9347 107.9102 106.7516 107.6129 101.4054 107.6422 157.9206 157.4202 106.8043 126.4875 97.4778 108.3777 104.3741 107.0767 105.335 111.7261 118.4082 122.8348 101.2967 106.3071 126.4166 105.3014 107.0088 102.7242 104.4789 104.9132 154.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 11 11 4 21 5 5 11 11 4 6 7 12 15 18 28 6 7 12 15 18 13 11 29 26 17 26 13 11 29 26 17 8 8 1 10 11 6 8 8 1 10 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3102 164.2412 162.8751 162.6706 169.4782 180.3998 179.0807 174.0943 183.3713 175.9085 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 15 15 6 16 6 14 13 13 13 13 20 9 18 10 10 22 22 14 12 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 21 21 21 21 23 29 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 14 14 16 16 23 23 19 19 19 31 31 26 26 26 26 24 31 18 18 18 6 7 6 7 6 7 9 31 12 15 12 15 14 16 14 16 27 28 27 28 30 31 30 31 23 23 19 19 24 25 8 20 8 29 29 15 27 15 27 25 17 173.2558 -63.8088 52.7532 -77.5047 154.4712 159.3498 31.3257 42.2558 -85.7683 170.7701 39.6386 10.0684 -104.1212 -120.2279 125.5825 6.3558 -105.2429 134.9182 23.3194 157.8513 36.0546 49.8984 -71.8984 -33.8922 73.3613 78.0579 -174.6886 -9.4029 99.1802 0.0737 -112.7609 112.6122 -5.4016 74.7498 -37.3187 112.0686 -162.6008 -45.2296 12.5928 -122.4446 -107.3829 117.5797 -115.5754 -40.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341336490 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 0 211.8008096 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-.7293,-1.0391;.3975,-1.5594,-2.1233;1.4405,-1.2115,-.0829;.9647,.5688,-1.4854;-.7949,-.5811,-.3557;-1.4854,.0716,-.822;-.7534,-.3417,.6447;-.705,2.8453,.6993;1.6139,3.5659,-.2352;.9274,-2.8154,.7728;-.7149,.1054,2.0927;.2262,.3552,2.257;-2.3454,1.1006,-1.3284;-1.9491,1.4362,-2.1571;-.9032,-.6807,2.658;-2.2384,1.7995,-.6417;1.1796,2.7851,.1232;1.1581,2.1226,-.59;-1.6226,2.5668,.8535;-1.5529,1.8683,1.5246;.4766,-3.5139,1.2731;.0343,-4.0558,.6119;-.6835,1.6589,-3.4735;-.8005,1.3313,-4.3705;.0657,1.1705,-3.1011;-1.0106,-2.3075,3.2444;-.7783,-2.6129,4.1255;-.4936,-2.8468,2.6081;1.8955,.813,2.0371;2.2207,.1427,1.4219;1.8561,1.6332,1.5158; 0.000000 1.370690 0.000000 1.413918 2.317776 0.000000 1.443744 2.292968 2.315699 0.000000 1.486879 2.345931 2.338519 2.386352 0.000000 2.167744 2.810482 3.279202 2.586496 1.058445 0.000000 2.144710 3.235580 2.469545 2.884017 1.029449 1.690532 0.000000 4.158603 5.346398 4.655337 3.569761 3.586307 3.258337 3.187825 0.000000 4.505288 5.595778 4.782895 3.311641 4.797333 4.707376 4.652606 2.601836 0.000000 2.793384 3.200891 1.888961 4.068582 3.038384 4.086544 2.993433 5.891856 6.496785 0.000000 3.467444 4.667305 3.333577 3.979703 2.544093 3.015063 1.515988 3.073865 4.776667 3.601450 0.000000 3.482118 4.783502 3.066543 3.820469 2.957291 3.534186 2.011180 3.081283 4.294733 3.570330 0.987441 0.000000 3.409827 3.902685 4.607549 3.356196 2.485625 1.433459 2.916798 3.137892 4.790430 5.519159 3.918288 4.474808 0.000000 3.467345 3.805459 4.775138 3.113536 2.940589 1.964590 3.527154 3.419442 4.574305 5.910584 4.621206 5.038382 0.977974 0.000000 3.960931 5.032419 3.645154 4.713585 3.017311 3.607748 2.047209 4.038401 5.721854 3.385593 0.986443 1.584171 4.598322 5.362934 0.000000 3.761169 4.519451 4.786645 3.533568 2.798722 1.893452 2.905970 2.289763 4.257319 5.772372 3.559194 4.069716 0.985671 1.585018 4.338454 0.000000 3.760491 4.953128 4.010417 2.747003 3.931904 3.919011 3.712839 1.971566 0.962584 5.643766 3.827353 3.371421 4.167746 4.099801 4.772358 3.638502 0.000000 2.957325 4.060330 3.384183 1.803701 3.343550 3.353840 3.354209 2.378209 1.554579 5.127808 3.843687 3.478144 3.723446 3.547092 4.759970 3.412187 0.973748 0.000000 4.361802 5.474279 4.953195 4.019510 3.472266 3.008693 3.042748 0.971240 3.557805 5.956243 2.901328 3.206066 2.726362 3.232502 3.784142 1.789850 2.903969 3.164400 0.000000 4.195959 5.372222 4.585789 4.133647 3.179620 2.956262 2.509542 1.534450 4.000852 5.353010 2.032972 2.447740 3.058929 3.728120 2.864334 2.273168 3.204814 3.447596 0.971063 0.000000 3.619680 3.919474 2.840632 4.951344 3.587611 4.592940 3.459875 6.493465 7.327462 0.970281 3.897534 4.000072 6.002097 6.492646 3.442212 6.266575 6.441643 5.975441 6.446489 5.757665 0.000000 3.744898 3.720902 3.248111 5.162406 3.700924 4.626105 3.796828 6.941118 7.829562 1.536870 4.479915 4.711677 6.001300 6.462437 4.056697 6.404743 6.953331 6.393718 6.830939 6.200596 0.962564 0.000000 3.615527 3.653687 4.924118 2.803197 3.840746 3.192643 4.578962 4.338241 4.404674 6.375432 5.779046 5.946949 2.770402 1.839651 6.566452 3.233689 4.204275 3.452691 4.519915 5.077498 7.115838 7.061428 0.000000 4.132892 3.852440 5.465460 3.467206 4.447032 3.827176 5.287045 5.291881 5.284257 6.828931 6.578981 6.777202 3.419656 2.495840 7.311556 4.023761 5.121311 4.330620 5.430722 5.967121 7.547032 7.385219 0.962072 0.000000 2.839889 2.918642 4.083286 1.944445 3.368400 2.967726 4.121669 4.223955 4.043263 5.624676 5.359019 5.422120 2.993422 2.240799 6.126433 3.428274 3.774106 2.899170 4.520949 4.950132 6.422337 6.411009 0.968816 1.545190 0.000000 4.813862 5.599513 4.275482 5.877507 3.998414 4.735124 3.269427 5.755200 7.313796 3.181587 2.689992 3.097537 5.857225 6.638709 1.732578 5.785880 6.361893 6.247530 5.463437 4.548563 2.748253 3.328408 7.808328 8.442229 7.315725 0.000000 5.647966 6.445160 4.959583 6.681516 4.920302 5.673162 4.156352 6.444857 7.931894 3.767101 3.394926 3.648286 6.781654 7.565547 2.429489 6.657860 6.999314 6.957769 6.184445 5.238907 3.243845 3.884304 8.717962 9.366913 8.200607 0.961050 0.000000 4.336742 4.983707 3.695414 5.527085 3.742698 4.611548 3.193428 6.007336 7.324449 2.321280 3.005019 3.300629 5.874245 6.570365 2.205049 5.932386 6.379086 6.136003 5.801690 4.952630 1.779966 2.392707 7.571228 8.139463 7.003271 0.981343 1.561541 0.000000 3.706967 5.018092 2.966452 3.651565 3.861025 4.489409 3.207589 3.561298 3.580664 3.962468 2.705112 1.744789 5.421680 5.723764 3.232546 5.023751 2.839924 3.026681 4.105306 3.642535 4.617243 5.403725 6.142829 6.971004 5.466009 4.431737 4.821515 4.407675 0.000000 3.117507 4.334692 2.169539 3.195493 3.574616 4.333067 3.111892 4.047979 3.851259 3.293127 3.011480 2.172669 5.415809 5.645373 3.459055 5.185247 3.122999 3.016100 4.579312 4.150754 4.054015 4.802496 5.890557 6.640211 5.114466 4.445961 4.888458 4.208522 0.966209 0.000000 3.728533 5.056036 3.289520 3.306759 3.928603 4.366879 3.386516 2.948727 2.619081 4.604936 3.045790 2.199816 5.101529 5.292355 3.777944 4.631078 1.929732 2.271815 3.662125 3.417115 5.334351 6.041626 5.598541 6.465081 4.973457 5.170646 5.637404 5.175415 0.972733 1.537377 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,-1.3428,.4273;.4132,-2.6727,.1746;-.9092,-1.1219,1.2785;1.3714,-.786,1.0579;-.0632,-.6125,-.8412;.7883,-.3973,-1.4319;-.6188,.2498,-.7544;1.5387,2.538,-.233;2.483,2.1333,2.1574;-2.581,-1.6023,.5419;-1.3515,1.5716,-.6351;-1.3873,1.7562,.3343;1.9447,.0754,-2.1349;2.7323,-.3099,-1.7017;-2.2815,1.4308,-.9322;1.925,1.0368,-1.9183;1.7287,1.88,1.6157;1.7843,.9161,1.4889;1.324,2.5525,-1.1801;.354,2.5182,-1.208;-3.3786,-1.6966,-.0024;-3.2364,-2.491,-.527;3.7079,-1.2138,-.4306;4.1357,-2.0578,-.6041;3.0315,-1.3847,.2416;-3.8151,.7005,-1.2738;-4.6798,1.0724,-1.0804;-3.7812,-.1835,-.8491;-1.0741,1.7375,2.0507;-1.1274,.7972,2.2665;-.1301,1.959,2.1281; 0.5583736 0.3817040 0.3248144 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.77861621e-01 3.53607660e-01 7.76985126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 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 -0.002397776 -0.000622442 0.001273714 -0.002362951 -0.004654127 -0.006392656 0.002871960 -0.003306027 0.007250284 -0.001336980 0.009682257 -0.000849786 -0.002260704 -0.000118322 0.001451717 0.003937441 -0.001961987 0.000994814 0.001006247 -0.000923160 -0.003844225 0.004365160 0.001291622 0.000007629 0.001764342 0.002845413 -0.001216366 0.004621391 0.003471842 -0.002438883 -0.002601769 0.002122867 0.001333149 0.000546408 0.000007005 0.001483220 -0.002954985 0.000613827 -0.000469531 -0.000301760 0.001488594 -0.001482329 0.000444771 0.001467368 0.000300558 -0.000524858 0.001026869 -0.000668346 -0.003187398 -0.000560182 0.004629798 0.001099214 -0.003462473 -0.004368620 -0.002811409 0.000134561 -0.001897128 0.000775980 -0.002838102 0.003629045 -0.001578102 -0.001035247 0.003524838 -0.002173018 -0.000541296 -0.003270691 -0.003110325 0.001851717 0.001784435 -0.000255215 -0.002631310 -0.003273878 0.005492044 -0.001068734 0.002276076 -0.002103114 0.001551128 -0.000117691 0.000726392 -0.001639578 0.003507973 0.001432810 -0.002335491 -0.001311247 -0.001841475 -0.000079727 0.002438307 0.002402946 -0.003004376 -0.002550662 0.000314734 0.003227513 -0.001733518 0.009682257 0.002683963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.98808779065 -1012.98808911198 -0.000001321329 -1012.98808910967 0.000000002306 -1012.98808912972 -0.000000020050 -1012.98808913001 -0.000000000292 -1012.98808913007 -0.000000000058 -1012.98808913 6 1.009882457335e+03 -4.596025992660e+03 1.475854826015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT31379.300S Fri Sep 30 00:15:20 2022 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 31 B F F F O H 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 0.901039 -0.336268 -0.386824 -0.417614 -0.969660 0.564482 0.552893 0.315272 0.306913 0.263326 -0.906112 0.413988 -0.757556 0.402819 0.488789 0.409492 -0.648178 0.292995 -0.550192 0.274715 -0.492669 0.251404 -0.535501 0.260816 0.278156 -0.670661 0.275307 0.391494 -0.579645 0.269449 0.337532 -0.00000 -24.67705 -24.67449 -24.65373 -19.17259 -19.17107 -19.15425 -19.14869 -19.14108 -19.14082 -19.13904 -19.13709 -19.12780 -6.88677 -1.22653 -1.18740 -1.17629 -1.07602 -1.06072 -1.04554 -1.04168 -1.03746 -1.02845 -1.02695 -1.01872 -1.01127 -0.61280 -0.59474 -0.58689 -0.57364 -0.56418 -0.56108 -0.55443 -0.55281 -0.54922 -0.54315 -0.53792 -0.52630 -0.51518 -0.46022 -0.45335 -0.45182 -0.44291 -0.43694 -0.42943 -0.42569 -0.41860 -0.41453 -0.40625 -0.40033 -0.39342 -0.39154 -0.38835 -0.37798 -0.36306 -0.35125 -0.34811 -0.34230 -0.33842 -0.33493 -0.33208 -0.32138 -0.02454 -0.00539 0.00426 0.02658 0.03563 0.04619 0.06359 0.07412 0.07768 0.08847 0.09913 0.10206 0.11414 0.11718 0.12536 0.13006 0.13360 0.13867 0.13948 0.14786 0.15051 0.15766 0.15943 0.16442 0.17161 0.17845 0.18541 0.18733 0.19737 0.20277 0.20317 0.21129 0.21325 0.21833 0.21928 0.22785 0.23220 0.23597 0.24083 0.24505 0.24928 0.25033 0.25451 0.25654 0.26025 0.27318 0.27522 0.27803 0.28316 0.28964 0.29257 0.30285 0.30591 0.31127 0.31775 0.32673 0.33208 0.34427 0.34736 0.36094 0.36613 0.37572 0.39689 0.41122 0.41517 0.42422 0.43709 0.45345 0.46225 0.47786 0.48298 0.48865 0.49652 0.49731 0.51156 0.51894 0.52376 0.53820 0.54216 0.55366 0.55548 0.56639 0.57227 0.57885 0.58426 0.58782 0.59829 0.61559 0.61898 0.63375 0.63802 0.66055 0.66414 0.69021 0.72970 0.78888 0.91853 0.92931 0.93247 0.94273 0.95042 0.95759 0.96247 0.96993 0.97674 0.99076 0.99942 0.99996 1.00851 1.01983 1.02587 1.02999 1.03719 1.05188 1.05381 1.06127 1.06894 1.07691 1.08171 1.09119 1.09846 1.10799 1.14357 1.17970 1.19029 1.22275 1.23277 1.25815 1.26415 1.26982 1.27762 1.29075 1.29765 1.30593 1.31617 1.32674 1.33301 1.34112 1.34912 1.35714 1.35897 1.36919 1.37214 1.37586 1.38309 1.39267 1.41194 1.42010 1.43249 1.43483 1.44253 1.45652 1.47596 1.47957 1.48473 1.49298 1.50808 1.52627 1.54517 1.55234 1.55670 1.57360 1.58554 1.59725 1.60525 1.61768 1.64290 1.66847 1.67745 1.68670 1.70825 1.71695 1.72935 1.73817 1.74334 1.76307 1.77060 1.77972 1.81281 1.85008 1.87231 1.96395 1.99128 1.99585 2.00749 2.01672 2.04555 2.06626 2.08224 2.12328 2.15403 2.18338 2.20519 2.21400 2.23322 2.24894 2.26574 2.27577 2.28948 2.30246 2.30997 2.34282 2.36577 2.40388 2.42532 2.44640 2.46083 2.47658 2.49312 2.51026 2.59853 2.63748 2.64280 2.65568 2.66582 2.67992 2.69880 2.72030 2.75364 2.78538 2.79458 2.83584 2.88906 2.92060 3.04830 3.07915 3.08634 3.08939 3.10716 3.11011 3.11507 3.11965 3.12871 3.14638 3.14925 3.15889 3.16800 3.17631 3.18225 3.21083 3.24525 3.27898 3.28465 3.29319 3.30011 3.30847 3.31314 3.32988 3.34454 3.36322 3.46928 3.60330 3.66246 3.67729 3.68547 3.69353 3.71089 3.71660 3.71968 3.76378 3.79305 3.79856 3.80279 3.82025 3.82625 3.83757 3.86565 3.86814 3.87332 3.88048 3.89004 3.89195 3.89884 3.90993 3.93995 3.94727 3.96236 3.96669 4.06699 4.22437 4.23787 4.36259 4.63214 4.64641 4.96163 4.96506 4.97511 4.99009 5.01233 5.01487 5.02419 5.05698 5.13487 5.32694 5.35858 5.36545 5.37381 5.39213 5.40518 5.42087 5.45614 5.57070 5.61399 5.61967 5.63081 5.63159 5.64966 5.65519 5.67441 5.67896 5.80140 6.32576 6.35682 6.39973 6.40817 6.44193 6.44653 6.52797 6.63252 6.66028 14.55104 49.84896 49.85761 49.87171 49.88417 49.89181 49.90946 49.92519 49.93612 49.98112 66.82796 66.83488 66.84910 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 31 B F F F O H 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 0.920040 -0.290319 -0.426188 -0.424734 -0.890624 0.549153 0.537630 0.319825 0.308541 0.284000 -0.907865 0.404028 -0.719240 0.385789 0.479821 0.391873 -0.643828 0.286760 -0.578069 0.299418 -0.560002 0.265085 -0.574996 0.276981 0.280910 -0.673790 0.282641 0.389519 -0.566792 0.267464 0.326969 -0.00000 3.58329050e-01 -2.32555649e-01 8.32313159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9108 -0.5911 2.1155 2.3779 -64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660 13.5895 -5.0927 -8.4967 -2.7980 10.0420 7.4660 -14.8087 -29.9098 34.3224 7.3653 -14.8799 2.7046 17.4018 -5.2342 1.5377 20.8408 -1858.5974 -1306.6872 -850.0934 -208.5419 91.4464 -10.5034 61.8928 55.3595 8.9730 -430.6251 -515.7647 -355.7751 71.7870 74.8432 39.0095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9880891 7.708E-9 1.525E-5 -8.8440698,3.4469746,5.3970952,7.7943452,-0.5750302,-6.9530034 C01[X(B1F3H18O9)] 0.8149541 0.2064219 -0.410447 0.000013966 -0.000038193 -0.000036566 0.000008951 0.000029819 0.000029236 -0.000005510 0.000003159 -0.000002596 -0.000017081 -0.000025274 -0.000006674 0.000038401 0.000002635 0.000008899 -0.000044433 0.000032166 -0.000001686 -0.000003494 -0.000009743 0.000013195 -0.000005512 -0.000013291 0.000002796 0.000004815 -0.000004025 0.000006451 -0.000001116 -0.000019551 0.000009753 -0.000002628 -0.000008281 -0.000002603 0.000000347 0.000009475 -0.000006451 0.000018366 -0.000007272 -0.000001593 -0.000015729 0.000028519 -0.000014439 -0.000010298 -0.000004767 0.000008937 -0.000007313 -0.000021155 0.000004024 -0.000009269 0.000003155 -0.000011385 0.000009816 0.000013042 0.000012366 0.000007759 0.000032241 -0.000001258 0.000000994 -0.000011137 0.000005673 0.000021244 0.000031343 -0.000027685 -0.000016494 -0.000000360 0.000018893 -0.000015051 -0.000014642 0.000008912 0.000008768 0.000005279 -0.000002687 0.000010004 0.000000775 -0.000001208 0.000016109 0.000006283 -0.000019510 -0.000007210 -0.000002257 0.000003143 -0.000008892 -0.000018802 0.000005816 -0.000006568 -0.000008676 -0.000016626 0.000003404 0.000002615 -0.000000690 0.000013653 0.000006920 0.000015563 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-.7293,-1.0391;.3975,-1.5594,-2.1233;1.4405,-1.2115,-.0829;.9647,.5688,-1.4854;-.7949,-.5811,-.3557;-1.4854,.0716,-.822;-.7534,-.3417,.6447;-.705,2.8453,.6993;1.6139,3.5659,-.2352;.9274,-2.8154,.7728;-.7149,.1054,2.0927;.2262,.3552,2.257;-2.3454,1.1006,-1.3284;-1.9491,1.4362,-2.1571;-.9032,-.6807,2.658;-2.2384,1.7995,-.6417;1.1796,2.7851,.1232;1.1581,2.1226,-.59;-1.6226,2.5668,.8535;-1.5529,1.8683,1.5246;.4766,-3.5139,1.2731;.0343,-4.0558,.6119;-.6835,1.6589,-3.4735;-.8005,1.3313,-4.3705;.0657,1.1705,-3.1011;-1.0106,-2.3075,3.2444;-.7783,-2.6129,4.1255;-.4936,-2.8468,2.6081;1.8955,.813,2.0371;2.2207,.1427,1.4219;1.8561,1.6332,1.5158; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 9Agua-BF3 CONF105 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-.7293,-1.0391;.3975,-1.5594,-2.1233;1.4405,-1.2115,-.0829;.9647,.5688,-1.4854;-.7949,-.5811,-.3557;-1.4854,.0716,-.822;-.7534,-.3417,.6447;-.705,2.8453,.6993;1.6139,3.5659,-.2352;.9274,-2.8154,.7728;-.7149,.1054,2.0927;.2262,.3552,2.257;-2.3454,1.1006,-1.3284;-1.9491,1.4362,-2.1571;-.9032,-.6807,2.658;-2.2384,1.7995,-.6417;1.1796,2.7851,.1232;1.1581,2.1226,-.59;-1.6226,2.5668,.8535;-1.5529,1.8683,1.5246;.4766,-3.5139,1.2731;.0343,-4.0558,.6119;-.6835,1.6589,-3.4735;-.8005,1.3313,-4.3705;.0657,1.1705,-3.1011;-1.0106,-2.3075,3.2444;-.7783,-2.6129,4.1255;-.4936,-2.8468,2.6081;1.8955,.813,2.0371;2.2207,.1427,1.4219;1.8561,1.6332,1.5158; Optimization 9Agua-BF3 CONF105 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 31 11 19 19 19 16 1 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 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 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 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/gas/CONF105/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 17 19 21 21 23 23 26 26 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 29 14 16 23 26 19 18 31 20 22 28 24 25 27 28 30 31 1.3707 1.4139 1.4437 1.4869 1.8037 1.0584 1.0294 1.4335 1.516 0.9712 0.9626 0.9703 0.9874 0.9864 1.7448 0.978 0.9857 1.8397 1.7326 1.7898 0.9737 1.9297 0.9711 0.9626 1.78 0.9621 0.9688 0.961 0.9813 0.9662 0.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 18 8 8 16 10 10 22 14 14 24 15 15 27 12 12 30 17 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 31 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 23 19 18 31 31 16 20 20 22 28 28 24 25 25 27 28 28 30 31 31 29 112.6731 109.0913 110.2947 108.2553 107.4191 109.0239 130.8714 115.7612 115.7339 108.1219 104.9347 107.9102 106.7516 107.6129 101.4054 107.6422 157.9206 157.4202 106.8043 126.4875 97.4778 108.3777 104.3741 107.0767 105.335 111.7261 118.4082 122.8348 101.2967 106.3071 126.4166 105.3014 107.0088 102.7242 104.4789 104.9132 154.7342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 11 11 4 21 5 5 11 11 4 21 6 7 12 15 18 28 6 7 12 15 18 28 13 11 29 26 17 26 13 11 29 26 17 26 8 8 1 10 11 6 8 8 1 10 11 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.7789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3102 164.2412 162.8751 162.6706 169.4782 180.3998 179.0807 174.0943 183.3713 175.9085 185.0343 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 15 15 6 16 6 14 13 13 13 13 20 9 18 10 10 22 22 14 12 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 21 21 21 21 23 29 29 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 14 14 16 16 23 23 19 19 19 31 31 26 26 26 26 24 31 31 18 18 18 6 7 6 7 6 7 9 31 12 15 12 15 14 16 14 16 27 28 27 28 30 31 30 31 23 23 19 19 24 25 8 20 8 29 29 15 27 15 27 25 17 17 173.2558 -63.8088 52.7532 -77.5047 154.4712 159.3498 31.3257 42.2558 -85.7683 170.7701 39.6386 10.0684 -104.1212 -120.2279 125.5825 6.3558 -105.2429 134.9182 23.3194 157.8513 36.0546 49.8984 -71.8984 -33.8922 73.3613 78.0579 -174.6886 -9.4029 99.1802 0.0737 -112.7609 112.6122 -5.4016 74.7498 -37.3187 112.0686 -162.6008 -45.2296 12.5928 -122.4446 -107.3829 117.5797 -115.5754 -40.5593 67.1499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00073 0.00078 0.00091 0.00166 0.00204 0.00265 0.00402 0.00474 0.00491 0.00596 0.00675 0.00695 0.00818 0.00851 0.00876 0.01014 0.01086 0.01151 0.01225 0.01327 0.01443 0.01487 0.01618 0.01731 0.01825 0.01849 0.01938 0.02015 0.02097 0.02192 0.02341 0.02402 0.02500 0.02670 0.02844 0.03046 0.03391 0.03476 0.03758 0.04505 0.04974 0.05660 0.05737 0.06057 0.06260 0.06843 0.07226 0.07483 0.07738 0.08088 0.08653 0.09100 0.09584 0.10029 0.10466 0.12014 0.13392 0.13858 0.17600 0.21447 0.23341 0.27505 0.28621 0.29192 0.34991 0.40483 0.42471 0.44510 0.46209 0.46612 0.47416 0.48559 0.48804 0.49201 0.49740 0.50159 0.50810 0.51355 0.52298 0.53895 0.54014 0.54120 0.54360 0.77559 1.00846 1.08494 Angle between quadratic step and forces= 66.51 degrees. 1 2 3 0.00096142 0.00000268 0.00000000 0.00000170 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.59023 2.67192 2.72828 2.80979 3.40850 2.00017 1.94538 2.70884 2.86480 1.83538 1.81902 1.83356 1.86599 1.86411 3.29717 1.84810 1.86265 3.47644 3.27410 3.38233 1.84012 3.64667 1.83504 1.81898 3.36365 1.81805 1.83080 1.81612 1.85447 1.82587 1.83820 1.96652 1.90400 1.92500 1.88941 1.87482 1.90283 2.28414 2.02041 2.01994 1.88708 1.83146 1.88339 1.86317 1.87820 1.76986 1.87871 2.75624 2.74750 1.86409 2.20762 1.70131 1.89155 1.82167 1.86884 1.83844 1.94999 2.06661 2.14387 1.76796 1.85541 2.20639 1.83786 1.86766 1.79288 1.82350 1.83108 2.70062 2.99811 3.07719 2.86655 2.84271 2.83914 2.95795 3.14857 3.12555 3.03852 3.20043 3.07018 3.22946 3.02388 -1.11367 0.92072 -1.35271 2.69603 2.78118 0.54674 0.73750 -1.49694 2.98050 0.69182 0.17573 -1.81726 -2.09837 2.19183 0.11093 -1.83684 2.35477 0.40700 2.75503 0.62927 0.87089 -1.25486 -0.59153 1.28040 1.36237 -3.04889 -0.16411 1.73102 0.00129 -1.96805 1.96545 -0.09428 1.30463 -0.65133 1.95597 -2.83792 -0.78941 0.21979 -2.13706 -1.87419 2.05215 -2.01717 -0.70789 1.17199 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00006 -0.00004 0.00000 0.00133 0.00032 -0.00002 -0.00061 0.00002 -0.00000 -0.00001 -0.00005 -0.00001 -0.00000 0.00022 0.00001 -0.00001 0.00016 -0.00022 0.00027 -0.00004 0.00131 0.00003 -0.00000 -0.00032 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00005 -0.00008 0.00005 0.00013 0.00000 0.00000 -0.00011 -0.00052 0.00044 0.00030 0.00003 -0.00031 0.00007 0.00010 0.00050 -0.00001 0.00011 -0.00139 0.00007 -0.00001 -0.00033 0.00013 -0.00028 -0.00004 -0.00057 0.00006 0.00067 -0.00241 0.00191 0.00058 0.00006 0.00128 0.00062 0.00026 -0.00003 0.00058 0.00002 -0.00142 0.00018 -0.00047 -0.00021 -0.00037 -0.00033 -0.00112 0.00023 -0.00016 0.00022 0.00038 0.00080 -0.00088 0.00072 0.00066 0.00061 -0.00044 -0.00120 -0.00042 -0.00119 -0.00037 -0.00114 -0.00023 -0.00019 0.00054 0.00046 -0.00017 -0.00024 -0.00011 -0.00041 0.00075 0.00045 0.00299 0.00083 0.00336 0.00120 0.00096 0.00109 0.00082 0.00095 0.00048 0.00074 0.00109 0.00050 0.00091 -0.00075 -0.00222 -0.00177 -0.00045 0.00078 0.00070 0.00027 -0.00235 0.00174 -0.00088 -0.00205 -0.00177 -0.00159 -0.00014 0.00006 -0.00004 0.00000 0.00133 0.00032 -0.00002 -0.00061 0.00002 -0.00000 -0.00001 -0.00005 -0.00001 -0.00000 0.00022 0.00001 -0.00001 0.00016 -0.00022 0.00027 -0.00004 0.00131 0.00003 -0.00000 -0.00032 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00005 -0.00008 0.00005 0.00013 0.00000 0.00000 -0.00011 -0.00052 0.00044 0.00030 0.00003 -0.00031 0.00007 0.00010 0.00050 -0.00001 0.00011 -0.00139 0.00007 -0.00001 -0.00033 0.00013 -0.00028 -0.00004 -0.00057 0.00006 0.00067 -0.00241 0.00191 0.00058 0.00006 0.00128 0.00061 0.00026 -0.00003 0.00058 0.00002 -0.00142 0.00018 -0.00047 -0.00021 -0.00037 -0.00033 -0.00112 0.00023 -0.00016 0.00022 0.00038 0.00080 -0.00088 0.00072 0.00066 0.00061 -0.00044 -0.00120 -0.00042 -0.00119 -0.00037 -0.00114 -0.00023 -0.00019 0.00054 0.00046 -0.00017 -0.00024 -0.00011 -0.00041 0.00075 0.00045 0.00299 0.00082 0.00336 0.00120 0.00096 0.00109 0.00082 0.00095 0.00048 0.00074 0.00109 0.00050 0.00091 -0.00075 -0.00222 -0.00177 -0.00045 0.00078 0.00070 0.00027 -0.00235 0.00174 -0.00088 -0.00205 -0.00177 -0.00159 2.59009 2.67197 2.72824 2.80980 3.40983 2.00049 1.94536 2.70823 2.86482 1.83537 1.81901 1.83351 1.86598 1.86410 3.29739 1.84811 1.86263 3.47659 3.27388 3.38259 1.84008 3.64797 1.83507 1.81898 3.36333 1.81804 1.83082 1.81611 1.85448 1.82588 1.83815 1.96644 1.90405 1.92513 1.88941 1.87482 1.90271 2.28362 2.02085 2.02023 1.88711 1.83115 1.88346 1.86327 1.87870 1.76985 1.87882 2.75485 2.74757 1.86408 2.20729 1.70143 1.89126 1.82163 1.86828 1.83850 1.95066 2.06420 2.14578 1.76854 1.85547 2.20766 1.83847 1.86791 1.79284 1.82408 1.83110 2.69920 2.99829 3.07672 2.86634 2.84234 2.83881 2.95683 3.14880 3.12539 3.03873 3.20081 3.07099 3.22858 3.02461 -1.11301 0.92133 -1.35315 2.69483 2.78076 0.54555 0.73713 -1.49808 2.98027 0.69164 0.17627 -1.81679 -2.09854 2.19159 0.11082 -1.83725 2.35552 0.40745 2.75801 0.63010 0.87425 -1.25367 -0.59057 1.28149 1.36318 -3.04794 -0.16363 1.73176 0.00238 -1.96755 1.96636 -0.09503 1.30241 -0.65311 1.95552 -2.83714 -0.78870 0.22006 -2.13941 -1.87245 2.05127 -2.01922 -0.70966 1.17040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.005181 0.000962 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.101738e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1097.3349691775 31 31 31 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) -0.0343489978 0.000000 1.370690 0.000000 1.413918 2.317776 0.000000 1.443744 2.292968 2.315699 0.000000 1.486879 2.345931 2.338519 2.386352 0.000000 2.167744 2.810482 3.279202 2.586496 1.058445 0.000000 2.144710 3.235580 2.469545 2.884017 1.029449 1.690532 0.000000 4.158603 5.346398 4.655337 3.569761 3.586307 3.258337 3.187825 0.000000 4.505288 5.595778 4.782895 3.311641 4.797333 4.707376 4.652606 2.601836 0.000000 2.793384 3.200891 1.888961 4.068582 3.038384 4.086544 2.993433 5.891856 6.496785 0.000000 3.467444 4.667305 3.333577 3.979703 2.544093 3.015063 1.515988 3.073865 4.776667 3.601450 0.000000 3.482118 4.783502 3.066543 3.820469 2.957291 3.534186 2.011180 3.081283 4.294733 3.570330 0.987441 0.000000 3.409827 3.902685 4.607549 3.356196 2.485625 1.433459 2.916798 3.137892 4.790430 5.519159 3.918288 4.474808 0.000000 3.467345 3.805459 4.775138 3.113536 2.940589 1.964590 3.527154 3.419442 4.574305 5.910584 4.621206 5.038382 0.977974 0.000000 3.960931 5.032419 3.645154 4.713585 3.017311 3.607748 2.047209 4.038401 5.721854 3.385593 0.986443 1.584171 4.598322 5.362934 0.000000 3.761169 4.519451 4.786645 3.533568 2.798722 1.893452 2.905970 2.289763 4.257319 5.772372 3.559194 4.069716 0.985671 1.585018 4.338454 0.000000 3.760491 4.953128 4.010417 2.747003 3.931904 3.919011 3.712839 1.971566 0.962584 5.643766 3.827353 3.371421 4.167746 4.099801 4.772358 3.638502 0.000000 2.957325 4.060330 3.384183 1.803701 3.343550 3.353840 3.354209 2.378209 1.554579 5.127808 3.843687 3.478144 3.723446 3.547092 4.759970 3.412187 0.973748 0.000000 4.361802 5.474279 4.953195 4.019510 3.472266 3.008693 3.042748 0.971240 3.557805 5.956243 2.901328 3.206066 2.726362 3.232502 3.784142 1.789850 2.903969 3.164400 0.000000 4.195959 5.372222 4.585789 4.133647 3.179620 2.956262 2.509542 1.534450 4.000852 5.353010 2.032972 2.447740 3.058929 3.728120 2.864334 2.273168 3.204814 3.447596 0.971063 0.000000 3.619680 3.919474 2.840632 4.951344 3.587611 4.592940 3.459875 6.493465 7.327462 0.970281 3.897534 4.000072 6.002097 6.492646 3.442212 6.266575 6.441643 5.975441 6.446489 5.757665 0.000000 3.744898 3.720902 3.248111 5.162406 3.700924 4.626105 3.796828 6.941118 7.829562 1.536870 4.479915 4.711677 6.001300 6.462437 4.056697 6.404743 6.953331 6.393718 6.830939 6.200596 0.962564 0.000000 3.615527 3.653687 4.924118 2.803197 3.840746 3.192643 4.578962 4.338241 4.404674 6.375432 5.779046 5.946949 2.770402 1.839651 6.566452 3.233689 4.204275 3.452691 4.519915 5.077498 7.115838 7.061428 0.000000 4.132892 3.852440 5.465460 3.467206 4.447032 3.827176 5.287045 5.291881 5.284257 6.828931 6.578981 6.777202 3.419656 2.495840 7.311556 4.023761 5.121311 4.330620 5.430722 5.967121 7.547032 7.385219 0.962072 0.000000 2.839889 2.918642 4.083286 1.944445 3.368400 2.967726 4.121669 4.223955 4.043263 5.624676 5.359019 5.422120 2.993422 2.240799 6.126433 3.428274 3.774106 2.899170 4.520949 4.950132 6.422337 6.411009 0.968816 1.545190 0.000000 4.813862 5.599513 4.275482 5.877507 3.998414 4.735124 3.269427 5.755200 7.313796 3.181587 2.689992 3.097537 5.857225 6.638709 1.732578 5.785880 6.361893 6.247530 5.463437 4.548563 2.748253 3.328408 7.808328 8.442229 7.315725 0.000000 5.647966 6.445160 4.959583 6.681516 4.920302 5.673162 4.156352 6.444857 7.931894 3.767101 3.394926 3.648286 6.781654 7.565547 2.429489 6.657860 6.999314 6.957769 6.184445 5.238907 3.243845 3.884304 8.717962 9.366913 8.200607 0.961050 0.000000 4.336742 4.983707 3.695414 5.527085 3.742698 4.611548 3.193428 6.007336 7.324449 2.321280 3.005019 3.300629 5.874245 6.570365 2.205049 5.932386 6.379086 6.136003 5.801690 4.952630 1.779966 2.392707 7.571228 8.139463 7.003271 0.981343 1.561541 0.000000 3.706967 5.018092 2.966452 3.651565 3.861025 4.489409 3.207589 3.561298 3.580664 3.962468 2.705112 1.744789 5.421680 5.723764 3.232546 5.023751 2.839924 3.026681 4.105306 3.642535 4.617243 5.403725 6.142829 6.971004 5.466009 4.431737 4.821515 4.407675 0.000000 3.117507 4.334692 2.169539 3.195493 3.574616 4.333067 3.111892 4.047979 3.851259 3.293127 3.011480 2.172669 5.415809 5.645373 3.459055 5.185247 3.122999 3.016100 4.579312 4.150754 4.054015 4.802496 5.890557 6.640211 5.114466 4.445961 4.888458 4.208522 0.966209 0.000000 3.728533 5.056036 3.289520 3.306759 3.928603 4.366879 3.386516 2.948727 2.619081 4.604936 3.045790 2.199816 5.101529 5.292355 3.777944 4.631078 1.929732 2.271815 3.662125 3.417115 5.334351 6.041626 5.598541 6.465081 4.973457 5.170646 5.637404 5.175415 0.972733 1.537377 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,-1.3428,.4273;.4132,-2.6727,.1746;-.9092,-1.1219,1.2785;1.3714,-.786,1.0579;-.0632,-.6125,-.8412;.7883,-.3973,-1.4319;-.6188,.2498,-.7544;1.5387,2.538,-.233;2.483,2.1333,2.1574;-2.581,-1.6023,.5419;-1.3515,1.5716,-.6351;-1.3873,1.7562,.3343;1.9447,.0754,-2.1349;2.7323,-.3099,-1.7017;-2.2815,1.4308,-.9322;1.925,1.0368,-1.9183;1.7287,1.88,1.6157;1.7843,.9161,1.4889;1.324,2.5525,-1.1801;.354,2.5182,-1.208;-3.3786,-1.6966,-.0024;-3.2364,-2.491,-.527;3.7079,-1.2138,-.4306;4.1357,-2.0578,-.6041;3.0315,-1.3847,.2416;-3.8151,.7005,-1.2738;-4.6798,1.0724,-1.0804;-3.7812,-.1835,-.8491;-1.0741,1.7375,2.0507;-1.1274,.7972,2.2665;-.1301,1.959,2.1281; 0.5583736 0.3817040 0.3248144 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98808913011 -1012.98808913 1 1.009882470771e+03 -4.596026007456e+03 1.475854827375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.31% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.44D+01 1.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.82D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.97D-02 2.02D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-04 1.09D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.42D-07 3.85D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.01D-10 1.03D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.95D-13 2.76D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.555 -1.680 92.183 0.134 0.111 85.217 113.767 -2.350 110.342 0.186 0.892 103.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10050.100S Fri Sep 30 00:36:19 2022 -24.67706 -24.67449 -24.65373 -19.17259 -19.17107 -19.15425 -19.14869 -19.14108 -19.14082 -19.13904 -19.13709 -19.12780 -6.88677 -1.22653 -1.18741 -1.17629 -1.07602 -1.06072 -1.04554 -1.04168 -1.03746 -1.02845 -1.02695 -1.01872 -1.01127 -0.61280 -0.59474 -0.58689 -0.57364 -0.56418 -0.56108 -0.55443 -0.55281 -0.54922 -0.54315 -0.53792 -0.52630 -0.51518 -0.46022 -0.45335 -0.45182 -0.44291 -0.43694 -0.42943 -0.42569 -0.41860 -0.41453 -0.40625 -0.40033 -0.39342 -0.39154 -0.38835 -0.37798 -0.36306 -0.35125 -0.34812 -0.34230 -0.33842 -0.33493 -0.33208 -0.32138 -0.02454 -0.00539 0.00426 0.02658 0.03563 0.04619 0.06359 0.07412 0.07768 0.08847 0.09913 0.10206 0.11414 0.11718 0.12536 0.13006 0.13360 0.13867 0.13948 0.14786 0.15051 0.15766 0.15943 0.16442 0.17161 0.17845 0.18541 0.18733 0.19737 0.20277 0.20317 0.21129 0.21325 0.21833 0.21928 0.22785 0.23220 0.23597 0.24083 0.24505 0.24928 0.25033 0.25451 0.25654 0.26025 0.27318 0.27522 0.27803 0.28316 0.28964 0.29257 0.30285 0.30591 0.31127 0.31775 0.32673 0.33208 0.34427 0.34736 0.36094 0.36613 0.37572 0.39689 0.41122 0.41517 0.42422 0.43709 0.45345 0.46225 0.47786 0.48298 0.48865 0.49652 0.49731 0.51156 0.51894 0.52376 0.53820 0.54216 0.55366 0.55548 0.56639 0.57227 0.57885 0.58426 0.58782 0.59829 0.61559 0.61898 0.63375 0.63802 0.66055 0.66414 0.69021 0.72970 0.78888 0.91853 0.92931 0.93247 0.94273 0.95042 0.95759 0.96247 0.96993 0.97674 0.99076 0.99942 0.99996 1.00851 1.01983 1.02587 1.02999 1.03719 1.05188 1.05381 1.06127 1.06894 1.07691 1.08171 1.09119 1.09846 1.10799 1.14357 1.17970 1.19029 1.22275 1.23277 1.25815 1.26415 1.26982 1.27762 1.29075 1.29765 1.30593 1.31617 1.32674 1.33301 1.34112 1.34912 1.35714 1.35897 1.36919 1.37214 1.37586 1.38309 1.39267 1.41194 1.42010 1.43249 1.43483 1.44253 1.45652 1.47596 1.47957 1.48473 1.49298 1.50808 1.52627 1.54517 1.55234 1.55670 1.57360 1.58554 1.59725 1.60525 1.61768 1.64290 1.66847 1.67745 1.68670 1.70825 1.71695 1.72935 1.73817 1.74334 1.76307 1.77060 1.77972 1.81281 1.85008 1.87231 1.96395 1.99128 1.99585 2.00749 2.01672 2.04555 2.06626 2.08224 2.12328 2.15403 2.18338 2.20519 2.21400 2.23322 2.24894 2.26574 2.27577 2.28948 2.30246 2.30997 2.34282 2.36577 2.40388 2.42532 2.44640 2.46083 2.47658 2.49312 2.51026 2.59853 2.63748 2.64280 2.65568 2.66582 2.67992 2.69880 2.72030 2.75364 2.78538 2.79458 2.83584 2.88906 2.92060 3.04830 3.07915 3.08634 3.08939 3.10716 3.11011 3.11507 3.11965 3.12871 3.14638 3.14925 3.15889 3.16800 3.17631 3.18225 3.21083 3.24525 3.27898 3.28465 3.29319 3.30011 3.30847 3.31314 3.32988 3.34454 3.36322 3.46928 3.60330 3.66246 3.67729 3.68547 3.69353 3.71089 3.71660 3.71968 3.76378 3.79305 3.79856 3.80279 3.82025 3.82625 3.83757 3.86565 3.86814 3.87332 3.88048 3.89004 3.89195 3.89884 3.90993 3.93995 3.94727 3.96236 3.96669 4.06699 4.22437 4.23787 4.36259 4.63214 4.64641 4.96163 4.96506 4.97511 4.99009 5.01233 5.01487 5.02419 5.05698 5.13487 5.32694 5.35858 5.36545 5.37381 5.39213 5.40518 5.42087 5.45614 5.57070 5.61399 5.61967 5.63081 5.63159 5.64966 5.65519 5.67441 5.67896 5.80140 6.32576 6.35682 6.39973 6.40817 6.44193 6.44653 6.52797 6.63252 6.66028 14.55104 49.84896 49.85761 49.87170 49.88417 49.89180 49.90946 49.92519 49.93612 49.98112 66.82796 66.83488 66.84910 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 31 B F F F O H 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 0.920040 -0.290319 -0.426188 -0.424735 -0.890624 0.549153 0.537631 0.319825 0.308541 0.284000 -0.907866 0.404028 -0.719241 0.385789 0.479822 0.391874 -0.643828 0.286760 -0.578069 0.299418 -0.560003 0.265085 -0.574996 0.276981 0.280910 -0.673790 0.282641 0.389519 -0.566792 0.267464 0.326969 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.920040 -0.290319 -0.426188 -0.424735 0.196159 -0.024016 0.058422 -0.048527 0.041174 -0.010917 -0.017105 -0.001630 0.027641 0.00000 3.58328746e-01 -2.32555619e-01 8.32313597e-01 1.00555421e+02 -1.68039358e+00 9.21829742e+01 1.34163742e-01 1.11016462e-01 8.52168069e+01 -2.7735 -0.0012 0.0006 0.0009 4.0655 5.7577 26.5001 31.0771 38.0093 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4927 31.0747 38.0082 48.4549 56.9441 71.3856 74.7677 92.5682 98.8005 102.0350 112.1383 131.2949 140.2161 166.8983 169.4930 182.5856 197.8265 204.3574 206.8338 224.5470 237.9807 245.3662 256.0998 260.9869 279.7252 287.6250 298.3591 312.2549 319.8497 337.8414 350.6686 368.9646 400.1513 416.2069 450.9169 461.5533 491.5427 502.4244 506.4173 525.8249 554.8409 558.1386 575.3435 621.9949 664.5413 692.8781 734.9909 761.3917 774.1166 796.7486 829.5524 849.8208 892.7035 934.4495 975.6341 1003.9601 1125.7031 1146.4336 1280.7863 1401.5514 1619.0808 1623.4953 1637.3866 1656.1316 1679.1119 1684.0078 1686.2377 1706.5035 1806.4695 2171.3226 2641.0653 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF105 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 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4.121669 4.223955 4.043263 5.624676 5.359019 5.422120 2.993422 2.240799 6.126433 3.428274 3.774106 2.899170 4.520949 4.950132 6.422337 6.411009 0.968816 1.545190 0.000000 4.813862 5.599513 4.275482 5.877507 3.998414 4.735124 3.269427 5.755200 7.313796 3.181587 2.689992 3.097537 5.857225 6.638709 1.732578 5.785880 6.361893 6.247530 5.463437 4.548563 2.748253 3.328408 7.808328 8.442229 7.315725 0.000000 5.647966 6.445160 4.959583 6.681516 4.920302 5.673162 4.156352 6.444857 7.931894 3.767101 3.394926 3.648286 6.781654 7.565547 2.429489 6.657860 6.999314 6.957769 6.184445 5.238907 3.243845 3.884304 8.717962 9.366913 8.200607 0.961050 0.000000 4.336742 4.983707 3.695414 5.527085 3.742698 4.611548 3.193428 6.007336 7.324449 2.321280 3.005019 3.300629 5.874245 6.570365 2.205049 5.932386 6.379086 6.136003 5.801690 4.952630 1.779966 2.392707 7.571228 8.139463 7.003271 0.981343 1.561541 0.000000 3.706967 5.018092 2.966452 3.651565 3.861025 4.489409 3.207589 3.561298 3.580664 3.962468 2.705112 1.744789 5.421680 5.723764 3.232546 5.023751 2.839924 3.026681 4.105306 3.642535 4.617243 5.403725 6.142829 6.971004 5.466009 4.431737 4.821515 4.407675 0.000000 3.117507 4.334692 2.169539 3.195493 3.574616 4.333067 3.111892 4.047979 3.851259 3.293127 3.011480 2.172669 5.415809 5.645373 3.459055 5.185247 3.122999 3.016100 4.579312 4.150754 4.054015 4.802496 5.890557 6.640211 5.114466 4.445961 4.888458 4.208522 0.966209 0.000000 3.728533 5.056036 3.289520 3.306759 3.928603 4.366879 3.386516 2.948727 2.619081 4.604936 3.045790 2.199816 5.101529 5.292355 3.777944 4.631078 1.929732 2.271815 3.662125 3.417115 5.334351 6.041626 5.598541 6.465081 4.973457 5.170646 5.637404 5.175415 0.972733 1.537377 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,-1.3428,.4273;.4132,-2.6727,.1746;-.9092,-1.1219,1.2785;1.3714,-.786,1.0579;-.0632,-.6125,-.8412;.7883,-.3973,-1.4319;-.6188,.2498,-.7544;1.5387,2.538,-.233;2.483,2.1333,2.1574;-2.581,-1.6023,.5419;-1.3515,1.5716,-.6351;-1.3873,1.7562,.3343;1.9447,.0754,-2.1349;2.7323,-.3099,-1.7017;-2.2815,1.4308,-.9322;1.925,1.0368,-1.9183;1.7287,1.88,1.6157;1.7843,.9161,1.4889;1.324,2.5525,-1.1801;.354,2.5182,-1.208;-3.3786,-1.6966,-.0024;-3.2364,-2.491,-.527;3.7079,-1.2138,-.4306;4.1357,-2.0578,-.6041;3.0315,-1.3847,.2416;-3.8151,.7005,-1.2738;-4.6798,1.0724,-1.0804;-3.7812,-.1835,-.8491;-1.0741,1.7375,2.0507;-1.1274,.7972,2.2665;-.1301,1.959,2.1281; 0.5583736 0.3817040 0.3248144 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98808913009 -1012.98808913 1 1.009882452405e+03 -4.596026002218e+03 1.475854840503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT89.900S Fri Sep 30 00:36:30 2022 -24.67705 -24.67449 -24.65373 -19.17259 -19.17107 -19.15425 -19.14869 -19.14108 -19.14082 -19.13904 -19.13709 -19.12780 -6.88677 -1.22653 -1.18740 -1.17629 -1.07602 -1.06072 -1.04554 -1.04168 -1.03746 -1.02845 -1.02695 -1.01872 -1.01127 -0.61280 -0.59474 -0.58689 -0.57364 -0.56418 -0.56108 -0.55443 -0.55281 -0.54922 -0.54315 -0.53792 -0.52630 -0.51518 -0.46022 -0.45335 -0.45182 -0.44291 -0.43694 -0.42943 -0.42569 -0.41860 -0.41453 -0.40625 -0.40033 -0.39342 -0.39154 -0.38835 -0.37798 -0.36306 -0.35125 -0.34811 -0.34230 -0.33842 -0.33493 -0.33208 -0.32138 -0.02454 -0.00539 0.00426 0.02658 0.03563 0.04619 0.06359 0.07412 0.07768 0.08847 0.09913 0.10206 0.11414 0.11718 0.12536 0.13006 0.13360 0.13867 0.13948 0.14786 0.15051 0.15766 0.15943 0.16442 0.17161 0.17845 0.18541 0.18733 0.19737 0.20277 0.20317 0.21129 0.21325 0.21833 0.21928 0.22785 0.23220 0.23597 0.24083 0.24505 0.24928 0.25033 0.25451 0.25654 0.26025 0.27318 0.27522 0.27803 0.28316 0.28964 0.29257 0.30285 0.30591 0.31127 0.31775 0.32673 0.33208 0.34427 0.34736 0.36094 0.36613 0.37572 0.39689 0.41122 0.41517 0.42422 0.43709 0.45345 0.46225 0.47786 0.48298 0.48865 0.49652 0.49731 0.51156 0.51894 0.52376 0.53820 0.54216 0.55366 0.55548 0.56639 0.57227 0.57885 0.58426 0.58782 0.59829 0.61559 0.61898 0.63375 0.63802 0.66055 0.66414 0.69021 0.72970 0.78888 0.91853 0.92931 0.93247 0.94273 0.95042 0.95759 0.96247 0.96993 0.97674 0.99076 0.99942 0.99996 1.00851 1.01983 1.02587 1.02999 1.03719 1.05188 1.05381 1.06127 1.06894 1.07691 1.08171 1.09119 1.09846 1.10799 1.14357 1.17970 1.19029 1.22275 1.23277 1.25815 1.26415 1.26982 1.27762 1.29075 1.29765 1.30593 1.31617 1.32674 1.33301 1.34112 1.34912 1.35714 1.35897 1.36919 1.37214 1.37586 1.38309 1.39267 1.41194 1.42010 1.43249 1.43483 1.44253 1.45652 1.47596 1.47957 1.48473 1.49298 1.50808 1.52627 1.54517 1.55234 1.55670 1.57360 1.58554 1.59725 1.60525 1.61768 1.64290 1.66847 1.67745 1.68670 1.70825 1.71695 1.72935 1.73817 1.74334 1.76307 1.77060 1.77972 1.81281 1.85008 1.87231 1.96395 1.99128 1.99585 2.00749 2.01672 2.04555 2.06626 2.08224 2.12328 2.15403 2.18338 2.20519 2.21400 2.23322 2.24894 2.26574 2.27577 2.28948 2.30246 2.30997 2.34282 2.36577 2.40388 2.42532 2.44640 2.46083 2.47658 2.49312 2.51026 2.59853 2.63748 2.64280 2.65568 2.66582 2.67992 2.69880 2.72030 2.75364 2.78538 2.79458 2.83584 2.88906 2.92060 3.04830 3.07915 3.08634 3.08939 3.10716 3.11011 3.11507 3.11965 3.12871 3.14638 3.14925 3.15889 3.16800 3.17631 3.18225 3.21083 3.24525 3.27898 3.28465 3.29319 3.30011 3.30847 3.31314 3.32988 3.34454 3.36322 3.46928 3.60330 3.66246 3.67729 3.68547 3.69353 3.71089 3.71660 3.71968 3.76378 3.79305 3.79856 3.80279 3.82025 3.82625 3.83757 3.86565 3.86814 3.87332 3.88048 3.89004 3.89195 3.89884 3.90993 3.93995 3.94727 3.96236 3.96669 4.06699 4.22437 4.23787 4.36259 4.63214 4.64641 4.96163 4.96506 4.97511 4.99009 5.01233 5.01487 5.02419 5.05698 5.13487 5.32694 5.35858 5.36545 5.37381 5.39213 5.40518 5.42087 5.45614 5.57070 5.61399 5.61967 5.63081 5.63159 5.64966 5.65519 5.67441 5.67896 5.80140 6.32576 6.35682 6.39973 6.40817 6.44193 6.44653 6.52797 6.63252 6.66028 14.55104 49.84896 49.85761 49.87171 49.88417 49.89181 49.90946 49.92519 49.93612 49.98112 66.82796 66.83488 66.84910 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 31 B F F F O H 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 0.920039 -0.290319 -0.426188 -0.424734 -0.890624 0.549153 0.537630 0.319825 0.308541 0.284000 -0.907865 0.404028 -0.719240 0.385789 0.479821 0.391873 -0.643828 0.286760 -0.578069 0.299418 -0.560002 0.265085 -0.574996 0.276981 0.280910 -0.673790 0.282641 0.389519 -0.566792 0.267464 0.326969 -0.00000 0.9108 -0.5911 2.1155 2.3779 -64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660 13.5895 -5.0927 -8.4967 -2.7980 10.0420 7.4660 -14.8087 -29.9099 34.3224 7.3653 -14.8800 2.7046 17.4018 -5.2342 1.5377 20.8408 -1858.5975 -1306.6872 -850.0934 -208.5419 91.4464 -10.5035 61.8929 55.3595 8.9730 -430.6251 -515.7647 -355.7751 71.7870 74.8432 39.0095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9880891 RMSD=3.376e-09 Dipole=0.8149541,0.206422,-0.410447 Quadrupole=-8.8440679,3.4469745,5.3970934,7.7943446,-0.5750314,-6.9530016 PG=C01 [X(B1F3H18O9)] 0 0.5172350446 -0.7293434725 -1.0391198589 0 0.3975225529 -1.5594020869 -2.1233078566 0 1.4404564405 -1.2114689801 -0.08288745 0 0.9646910365 0.5687524124 -1.4853570954 0 -0.7949284344 -0.5811469998 -0.3556914619 0 -1.4853778231 0.0716147132 -0.8220471787 0 -0.7533565127 -0.3416900671 0.6446570147 0 -0.7050029794 2.8453003572 0.6992812384 0 1.6138587391 3.5658547023 -0.2351870262 0 0.9273533486 -2.8154397979 0.7727851942 0 -0.7148519424 0.105421592 2.0927001781 0 0.2262481024 0.355188142 2.256978145 0 -2.3453794395 1.1005935269 -1.3284098072 0 -1.9491313472 1.4361926877 -2.1571403379 0 -0.9032149975 -0.6807018553 2.658031762 0 -2.2383590916 1.7995174024 -0.6416788144 0 1.1795628526 2.7851431646 0.1232040383 0 1.1581091823 2.1225639101 -0.590038108 0 -1.622570868 2.5667710613 0.8535434672 0 -1.5529125848 1.8683392723 1.5245898273 0 0.4765630289 -3.5139191809 1.2731444958 0 0.0342563837 -4.0557844608 0.6118753251 0 -0.6835082656 1.6589329136 -3.4735366159 0 -0.8005365604 1.3312883467 -4.3704960407 0 0.0656986034 1.1704888801 -3.10108979 0 -1.0106199782 -2.3075064161 3.2443749565 0 -0.7783093049 -2.612885679 4.1255058552 0 -0.4936036798 -2.8467960951 2.608060899 0 1.895499247 0.8129604425 2.0371259053 0 2.2207267802 0.1426925715 1.4218792027 0 1.8560949264 1.6332468128 1.5157935633 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-.7293,-1.0391;.3975,-1.5594,-2.1233;1.4405,-1.2115,-.0829;.9647,.5688,-1.4854;-.7949,-.5811,-.3557;-1.4854,.0716,-.822;-.7534,-.3417,.6447;-.705,2.8453,.6993;1.6139,3.5659,-.2352;.9274,-2.8154,.7728;-.7149,.1054,2.0927;.2262,.3552,2.257;-2.3454,1.1006,-1.3284;-1.9491,1.4362,-2.1571;-.9032,-.6807,2.658;-2.2384,1.7995,-.6417;1.1796,2.7851,.1232;1.1581,2.1226,-.59;-1.6226,2.5668,.8535;-1.5529,1.8683,1.5246;.4766,-3.5139,1.2731;.0343,-4.0558,.6119;-.6835,1.6589,-3.4735;-.8005,1.3313,-4.3705;.0657,1.1705,-3.1011;-1.0106,-2.3075,3.2444;-.7783,-2.6129,4.1255;-.4936,-2.8468,2.6081;1.8955,.813,2.0371;2.2207,.1427,1.4219;1.8561,1.6332,1.5158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF105 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1097.3349691776 31 31 31 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) -0.0343489978 0.000000 1.370690 0.000000 1.413918 2.317776 0.000000 1.443744 2.292968 2.315699 0.000000 1.486879 2.345931 2.338519 2.386352 0.000000 2.167744 2.810482 3.279202 2.586496 1.058445 0.000000 2.144710 3.235580 2.469545 2.884017 1.029449 1.690532 0.000000 4.158603 5.346398 4.655337 3.569761 3.586307 3.258337 3.187825 0.000000 4.505288 5.595778 4.782895 3.311641 4.797333 4.707376 4.652606 2.601836 0.000000 2.793384 3.200891 1.888961 4.068582 3.038384 4.086544 2.993433 5.891856 6.496785 0.000000 3.467444 4.667305 3.333577 3.979703 2.544093 3.015063 1.515988 3.073865 4.776667 3.601450 0.000000 3.482118 4.783502 3.066543 3.820469 2.957291 3.534186 2.011180 3.081283 4.294733 3.570330 0.987441 0.000000 3.409827 3.902685 4.607549 3.356196 2.485625 1.433459 2.916798 3.137892 4.790430 5.519159 3.918288 4.474808 0.000000 3.467345 3.805459 4.775138 3.113536 2.940589 1.964590 3.527154 3.419442 4.574305 5.910584 4.621206 5.038382 0.977974 0.000000 3.960931 5.032419 3.645154 4.713585 3.017311 3.607748 2.047209 4.038401 5.721854 3.385593 0.986443 1.584171 4.598322 5.362934 0.000000 3.761169 4.519451 4.786645 3.533568 2.798722 1.893452 2.905970 2.289763 4.257319 5.772372 3.559194 4.069716 0.985671 1.585018 4.338454 0.000000 3.760491 4.953128 4.010417 2.747003 3.931904 3.919011 3.712839 1.971566 0.962584 5.643766 3.827353 3.371421 4.167746 4.099801 4.772358 3.638502 0.000000 2.957325 4.060330 3.384183 1.803701 3.343550 3.353840 3.354209 2.378209 1.554579 5.127808 3.843687 3.478144 3.723446 3.547092 4.759970 3.412187 0.973748 0.000000 4.361802 5.474279 4.953195 4.019510 3.472266 3.008693 3.042748 0.971240 3.557805 5.956243 2.901328 3.206066 2.726362 3.232502 3.784142 1.789850 2.903969 3.164400 0.000000 4.195959 5.372222 4.585789 4.133647 3.179620 2.956262 2.509542 1.534450 4.000852 5.353010 2.032972 2.447740 3.058929 3.728120 2.864334 2.273168 3.204814 3.447596 0.971063 0.000000 3.619680 3.919474 2.840632 4.951344 3.587611 4.592940 3.459875 6.493465 7.327462 0.970281 3.897534 4.000072 6.002097 6.492646 3.442212 6.266575 6.441643 5.975441 6.446489 5.757665 0.000000 3.744898 3.720902 3.248111 5.162406 3.700924 4.626105 3.796828 6.941118 7.829562 1.536870 4.479915 4.711677 6.001300 6.462437 4.056697 6.404743 6.953331 6.393718 6.830939 6.200596 0.962564 0.000000 3.615527 3.653687 4.924118 2.803197 3.840746 3.192643 4.578962 4.338241 4.404674 6.375432 5.779046 5.946949 2.770402 1.839651 6.566452 3.233689 4.204275 3.452691 4.519915 5.077498 7.115838 7.061428 0.000000 4.132892 3.852440 5.465460 3.467206 4.447032 3.827176 5.287045 5.291881 5.284257 6.828931 6.578981 6.777202 3.419656 2.495840 7.311556 4.023761 5.121311 4.330620 5.430722 5.967121 7.547032 7.385219 0.962072 0.000000 2.839889 2.918642 4.083286 1.944445 3.368400 2.967726 4.121669 4.223955 4.043263 5.624676 5.359019 5.422120 2.993422 2.240799 6.126433 3.428274 3.774106 2.899170 4.520949 4.950132 6.422337 6.411009 0.968816 1.545190 0.000000 4.813862 5.599513 4.275482 5.877507 3.998414 4.735124 3.269427 5.755200 7.313796 3.181587 2.689992 3.097537 5.857225 6.638709 1.732578 5.785880 6.361893 6.247530 5.463437 4.548563 2.748253 3.328408 7.808328 8.442229 7.315725 0.000000 5.647966 6.445160 4.959583 6.681516 4.920302 5.673162 4.156352 6.444857 7.931894 3.767101 3.394926 3.648286 6.781654 7.565547 2.429489 6.657860 6.999314 6.957769 6.184445 5.238907 3.243845 3.884304 8.717962 9.366913 8.200607 0.961050 0.000000 4.336742 4.983707 3.695414 5.527085 3.742698 4.611548 3.193428 6.007336 7.324449 2.321280 3.005019 3.300629 5.874245 6.570365 2.205049 5.932386 6.379086 6.136003 5.801690 4.952630 1.779966 2.392707 7.571228 8.139463 7.003271 0.981343 1.561541 0.000000 3.706967 5.018092 2.966452 3.651565 3.861025 4.489409 3.207589 3.561298 3.580664 3.962468 2.705112 1.744789 5.421680 5.723764 3.232546 5.023751 2.839924 3.026681 4.105306 3.642535 4.617243 5.403725 6.142829 6.971004 5.466009 4.431737 4.821515 4.407675 0.000000 3.117507 4.334692 2.169539 3.195493 3.574616 4.333067 3.111892 4.047979 3.851259 3.293127 3.011480 2.172669 5.415809 5.645373 3.459055 5.185247 3.122999 3.016100 4.579312 4.150754 4.054015 4.802496 5.890557 6.640211 5.114466 4.445961 4.888458 4.208522 0.966209 0.000000 3.728533 5.056036 3.289520 3.306759 3.928603 4.366879 3.386516 2.948727 2.619081 4.604936 3.045790 2.199816 5.101529 5.292355 3.777944 4.631078 1.929732 2.271815 3.662125 3.417115 5.334351 6.041626 5.598541 6.465081 4.973457 5.170646 5.637404 5.175415 0.972733 1.537377 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,-1.3428,.4273;.4132,-2.6727,.1746;-.9092,-1.1219,1.2785;1.3714,-.786,1.0579;-.0632,-.6125,-.8412;.7883,-.3973,-1.4319;-.6188,.2498,-.7544;1.5387,2.538,-.233;2.483,2.1333,2.1574;-2.581,-1.6023,.5419;-1.3515,1.5716,-.6351;-1.3873,1.7562,.3343;1.9447,.0754,-2.1349;2.7323,-.3099,-1.7017;-2.2815,1.4308,-.9322;1.925,1.0368,-1.9183;1.7287,1.88,1.6157;1.7843,.9161,1.4889;1.324,2.5525,-1.1801;.354,2.5182,-1.208;-3.3786,-1.6966,-.0024;-3.2364,-2.491,-.527;3.7079,-1.2138,-.4306;4.1357,-2.0578,-.6041;3.0315,-1.3847,.2416;-3.8151,.7005,-1.2738;-4.6798,1.0724,-1.0804;-3.7812,-.1835,-.8491;-1.0741,1.7375,2.0507;-1.1274,.7972,2.2665;-.1301,1.959,2.1281; 0.5583736 0.3817040 0.3248144 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.98808913009 -1012.98808913 1 1.009882452405e+03 -4.596026002218e+03 1.475854840503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 1 Singlet-A 7.3335 169.07 0.0187 0.000 61 62 0.69236 -1012.71858814 2 Singlet-A 7.6185 162.74 0.0278 0.000 59 62 0.59627 59 64 0.12929 60 62 -0.32274 3 Singlet-A 7.7200 160.60 0.0497 0.000 58 62 0.11441 59 62 0.28848 59 63 -0.11509 60 62 0.50091 60 63 -0.31166 60 65 -0.10644 61 63 -0.10295 4 Singlet-A 7.7509 159.96 0.0328 0.000 55 62 0.13751 56 62 -0.13401 58 62 0.61510 58 64 -0.11345 5 Singlet-A 7.8621 157.70 0.0558 0.000 57 62 0.49495 57 63 -0.42683 58 63 -0.14976 6 Singlet-A 7.9552 155.85 0.0408 0.000 55 62 -0.35220 55 63 -0.12776 55 64 0.15082 56 62 0.46301 57 62 -0.12409 58 62 0.22342 7 Singlet-A 8.0617 153.79 0.0038 0.000 54 62 -0.10118 55 62 0.25895 56 62 0.18186 60 62 0.22075 60 63 0.18246 61 63 0.51492 8 Singlet-A 8.0911 153.23 0.0071 0.000 55 62 -0.36270 56 62 -0.31871 56 63 0.11517 57 62 0.11356 60 63 -0.11878 61 63 0.42180 61 64 -0.10396 9 Singlet-A 8.1422 152.27 0.0284 0.000 54 62 0.57793 54 63 0.10769 54 64 0.16037 59 63 0.11415 60 62 0.14082 60 63 0.22520 10 Singlet-A 8.1766 151.63 0.0288 0.000 54 62 -0.26864 55 62 -0.17626 56 62 -0.18890 59 62 0.11345 60 62 0.24640 60 63 0.45165 61 63 -0.17577 11 Singlet-A 8.2547 150.20 0.0007 0.000 58 62 0.12420 61 64 0.66843 12 Singlet-A 8.3193 149.03 0.0149 0.000 57 62 0.12124 59 63 0.64194 60 63 -0.17815 13 Singlet-A 8.3490 148.50 0.0106 0.000 55 62 0.15280 56 62 0.17558 57 62 0.43225 57 63 0.41498 58 63 0.17548 59 63 -0.14557 14 Singlet-A 8.4734 146.32 0.0043 0.000 55 62 -0.17144 56 62 0.14246 57 63 -0.19756 58 63 0.53955 58 64 -0.26962 15 Singlet-A 8.5647 144.76 0.0037 0.000 55 62 0.18215 55 64 0.16857 56 63 0.24729 56 64 -0.16179 57 63 -0.13854 58 63 0.31130 58 64 0.42879 16 Singlet-A 8.6251 143.75 0.0047 0.000 59 62 -0.13344 59 64 0.53385 60 64 -0.41122 17 Singlet-A 8.6604 143.16 0.0027 0.000 55 63 0.32710 56 63 0.53718 58 63 -0.14883 58 64 -0.12660 18 Singlet-A 8.6995 142.52 0.0158 0.000 59 64 0.37301 60 64 0.48000 60 65 -0.19801 60 66 0.14775 61 65 -0.14017 19 Singlet-A 8.7314 142.00 0.0084 0.000 55 62 -0.12919 55 63 0.25026 55 64 -0.26404 56 64 0.21031 58 64 0.34282 61 65 0.34469 61 67 0.13177 20 Singlet-A 8.7712 141.35 0.0284 0.000 55 63 -0.15463 55 64 0.18196 56 63 0.11661 56 64 -0.11489 58 64 -0.24185 59 64 0.10846 60 64 0.14736 61 65 0.49486 61 67 0.15740 PT6090.400S Fri Sep 30 00:49:12 2022 -24.67705 -24.67449 -24.65373 -19.17259 -19.17107 -19.15425 -19.14869 -19.14108 -19.14082 -19.13904 -19.13709 -19.12780 -6.88677 -1.22653 -1.18740 -1.17629 -1.07602 -1.06072 -1.04554 -1.04168 -1.03746 -1.02845 -1.02695 -1.01872 -1.01127 -0.61280 -0.59474 -0.58689 -0.57364 -0.56418 -0.56108 -0.55443 -0.55281 -0.54922 -0.54315 -0.53792 -0.52630 -0.51518 -0.46022 -0.45335 -0.45182 -0.44291 -0.43694 -0.42943 -0.42569 -0.41860 -0.41453 -0.40625 -0.40033 -0.39342 -0.39154 -0.38835 -0.37798 -0.36306 -0.35125 -0.34811 -0.34230 -0.33842 -0.33493 -0.33208 -0.32138 -0.02454 -0.00539 0.00426 0.02658 0.03563 0.04619 0.06359 0.07412 0.07768 0.08847 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1.32674 1.33301 1.34112 1.34912 1.35714 1.35897 1.36919 1.37214 1.37586 1.38309 1.39267 1.41194 1.42010 1.43249 1.43483 1.44253 1.45652 1.47596 1.47957 1.48473 1.49298 1.50808 1.52627 1.54517 1.55234 1.55670 1.57360 1.58554 1.59725 1.60525 1.61768 1.64290 1.66847 1.67745 1.68670 1.70825 1.71695 1.72935 1.73817 1.74334 1.76307 1.77060 1.77972 1.81281 1.85008 1.87231 1.96395 1.99128 1.99585 2.00749 2.01672 2.04555 2.06626 2.08224 2.12328 2.15403 2.18338 2.20519 2.21400 2.23322 2.24894 2.26574 2.27577 2.28948 2.30246 2.30997 2.34282 2.36577 2.40388 2.42532 2.44640 2.46083 2.47658 2.49312 2.51026 2.59853 2.63748 2.64280 2.65568 2.66582 2.67992 2.69880 2.72030 2.75364 2.78538 2.79458 2.83584 2.88906 2.92060 3.04830 3.07915 3.08634 3.08939 3.10716 3.11011 3.11507 3.11965 3.12871 3.14638 3.14925 3.15889 3.16800 3.17631 3.18225 3.21083 3.24525 3.27898 3.28465 3.29319 3.30011 3.30847 3.31314 3.32988 3.34454 3.36322 3.46928 3.60330 3.66246 3.67729 3.68547 3.69353 3.71089 3.71660 3.71968 3.76378 3.79305 3.79856 3.80279 3.82025 3.82625 3.83757 3.86565 3.86814 3.87332 3.88048 3.89004 3.89195 3.89884 3.90993 3.93995 3.94727 3.96236 3.96669 4.06699 4.22437 4.23787 4.36259 4.63214 4.64641 4.96163 4.96506 4.97511 4.99009 5.01233 5.01487 5.02419 5.05698 5.13487 5.32694 5.35858 5.36545 5.37381 5.39213 5.40518 5.42087 5.45614 5.57070 5.61399 5.61967 5.63081 5.63159 5.64966 5.65519 5.67441 5.67896 5.80140 6.32576 6.35682 6.39973 6.40817 6.44193 6.44653 6.52797 6.63252 6.66028 14.55104 49.84896 49.85761 49.87171 49.88417 49.89181 49.90946 49.92519 49.93612 49.98112 66.82796 66.83488 66.84910 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 31 B F F F O H 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 0.920039 -0.290319 -0.426188 -0.424734 -0.890624 0.549153 0.537630 0.319825 0.308541 0.284000 -0.907865 0.404028 -0.719240 0.385789 0.479821 0.391873 -0.643828 0.286760 -0.578069 0.299418 -0.560002 0.265085 -0.574996 0.276981 0.280910 -0.673790 0.282641 0.389519 -0.566792 0.267464 0.326969 -0.00000 0.9108 -0.5911 2.1155 2.3779 -64.9739 -83.6561 -87.0601 -2.7980 10.0420 7.4660 13.5895 -5.0927 -8.4967 -2.7980 10.0420 7.4660 -14.8087 -29.9099 34.3224 7.3653 -14.8800 2.7046 17.4018 -5.2342 1.5377 20.8408 -1858.5975 -1306.6872 -850.0934 -208.5419 91.4464 -10.5035 61.8929 55.3595 8.9730 -430.6251 -515.7647 -355.7751 71.7870 74.8432 39.0095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9880891 RMSD=3.376e-09 PG=C01 [X(B1F3H18O9)] 0 0.5172350446 -0.7293434725 -1.0391198589 0 0.3975225529 -1.5594020869 -2.1233078566 0 1.4404564405 -1.2114689801 -0.08288745 0 0.9646910365 0.5687524124 -1.4853570954 0 -0.7949284344 -0.5811469998 -0.3556914619 0 -1.4853778231 0.0716147132 -0.8220471787 0 -0.7533565127 -0.3416900671 0.6446570147 0 -0.7050029794 2.8453003572 0.6992812384 0 1.6138587391 3.5658547023 -0.2351870262 0 0.9273533486 -2.8154397979 0.7727851942 0 -0.7148519424 0.105421592 2.0927001781 0 0.2262481024 0.355188142 2.256978145 0 -2.3453794395 1.1005935269 -1.3284098072 0 -1.9491313472 1.4361926877 -2.1571403379 0 -0.9032149975 -0.6807018553 2.658031762 0 -2.2383590916 1.7995174024 -0.6416788144 0 1.1795628526 2.7851431646 0.1232040383 0 1.1581091823 2.1225639101 -0.590038108 0 -1.622570868 2.5667710613 0.8535434672 0 -1.5529125848 1.8683392723 1.5245898273 0 0.4765630289 -3.5139191809 1.2731444958 0 0.0342563837 -4.0557844608 0.6118753251 0 -0.6835082656 1.6589329136 -3.4735366159 0 -0.8005365604 1.3312883467 -4.3704960407 0 0.0656986034 1.1704888801 -3.10108979 0 -1.0106199782 -2.3075064161 3.2443749565 0 -0.7783093049 -2.612885679 4.1255058552 0 -0.4936036798 -2.8467960951 2.608060899 0 1.895499247 0.8129604425 2.0371259053 0 2.2207267802 0.1426925715 1.4218792027 0 1.8560949264 1.6332468128 1.5157935633 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5172,-.7293,-1.0391;.3975,-1.5594,-2.1233;1.4405,-1.2115,-.0829;.9647,.5688,-1.4854;-.7949,-.5811,-.3557;-1.4854,.0716,-.822;-.7534,-.3417,.6447;-.705,2.8453,.6993;1.6139,3.5659,-.2352;.9274,-2.8154,.7728;-.7149,.1054,2.0927;.2262,.3552,2.257;-2.3454,1.1006,-1.3284;-1.9491,1.4362,-2.1571;-.9032,-.6807,2.658;-2.2384,1.7995,-.6417;1.1796,2.7851,.1232;1.1581,2.1226,-.59;-1.6226,2.5668,.8535;-1.5529,1.8683,1.5246;.4766,-3.5139,1.2731;.0343,-4.0558,.6119;-.6835,1.6589,-3.4735;-.8005,1.3313,-4.3705;.0657,1.1705,-3.1011;-1.0106,-2.3075,3.2444;-.7783,-2.6129,4.1255;-.4936,-2.8468,2.6081;1.8955,.813,2.0371;2.2207,.1427,1.4219;1.8561,1.6332,1.5158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF105 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 31 11 19 19 19 16 1 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 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 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 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 747 A 669 A 669 952 747 61 61 1097.3349691776 31 31 31 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) -0.0343489978 0.000000 1.370690 0.000000 1.413918 2.317776 0.000000 1.443744 2.292968 2.315699 0.000000 1.486879 2.345931 2.338519 2.386352 0.000000 2.167744 2.810482 3.279202 2.586496 1.058445 0.000000 2.144710 3.235580 2.469545 2.884017 1.029449 1.690532 0.000000 4.158603 5.346398 4.655337 3.569761 3.586307 3.258337 3.187825 0.000000 4.505288 5.595778 4.782895 3.311641 4.797333 4.707376 4.652606 2.601836 0.000000 2.793384 3.200891 1.888961 4.068582 3.038384 4.086544 2.993433 5.891856 6.496785 0.000000 3.467444 4.667305 3.333577 3.979703 2.544093 3.015063 1.515988 3.073865 4.776667 3.601450 0.000000 3.482118 4.783502 3.066543 3.820469 2.957291 3.534186 2.011180 3.081283 4.294733 3.570330 0.987441 0.000000 3.409827 3.902685 4.607549 3.356196 2.485625 1.433459 2.916798 3.137892 4.790430 5.519159 3.918288 4.474808 0.000000 3.467345 3.805459 4.775138 3.113536 2.940589 1.964590 3.527154 3.419442 4.574305 5.910584 4.621206 5.038382 0.977974 0.000000 3.960931 5.032419 3.645154 4.713585 3.017311 3.607748 2.047209 4.038401 5.721854 3.385593 0.986443 1.584171 4.598322 5.362934 0.000000 3.761169 4.519451 4.786645 3.533568 2.798722 1.893452 2.905970 2.289763 4.257319 5.772372 3.559194 4.069716 0.985671 1.585018 4.338454 0.000000 3.760491 4.953128 4.010417 2.747003 3.931904 3.919011 3.712839 1.971566 0.962584 5.643766 3.827353 3.371421 4.167746 4.099801 4.772358 3.638502 0.000000 2.957325 4.060330 3.384183 1.803701 3.343550 3.353840 3.354209 2.378209 1.554579 5.127808 3.843687 3.478144 3.723446 3.547092 4.759970 3.412187 0.973748 0.000000 4.361802 5.474279 4.953195 4.019510 3.472266 3.008693 3.042748 0.971240 3.557805 5.956243 2.901328 3.206066 2.726362 3.232502 3.784142 1.789850 2.903969 3.164400 0.000000 4.195959 5.372222 4.585789 4.133647 3.179620 2.956262 2.509542 1.534450 4.000852 5.353010 2.032972 2.447740 3.058929 3.728120 2.864334 2.273168 3.204814 3.447596 0.971063 0.000000 3.619680 3.919474 2.840632 4.951344 3.587611 4.592940 3.459875 6.493465 7.327462 0.970281 3.897534 4.000072 6.002097 6.492646 3.442212 6.266575 6.441643 5.975441 6.446489 5.757665 0.000000 3.744898 3.720902 3.248111 5.162406 3.700924 4.626105 3.796828 6.941118 7.829562 1.536870 4.479915 4.711677 6.001300 6.462437 4.056697 6.404743 6.953331 6.393718 6.830939 6.200596 0.962564 0.000000 3.615527 3.653687 4.924118 2.803197 3.840746 3.192643 4.578962 4.338241 4.404674 6.375432 5.779046 5.946949 2.770402 1.839651 6.566452 3.233689 4.204275 3.452691 4.519915 5.077498 7.115838 7.061428 0.000000 4.132892 3.852440 5.465460 3.467206 4.447032 3.827176 5.287045 5.291881 5.284257 6.828931 6.578981 6.777202 3.419656 2.495840 7.311556 4.023761 5.121311 4.330620 5.430722 5.967121 7.547032 7.385219 0.962072 0.000000 2.839889 2.918642 4.083286 1.944445 3.368400 2.967726 4.121669 4.223955 4.043263 5.624676 5.359019 5.422120 2.993422 2.240799 6.126433 3.428274 3.774106 2.899170 4.520949 4.950132 6.422337 6.411009 0.968816 1.545190 0.000000 4.813862 5.599513 4.275482 5.877507 3.998414 4.735124 3.269427 5.755200 7.313796 3.181587 2.689992 3.097537 5.857225 6.638709 1.732578 5.785880 6.361893 6.247530 5.463437 4.548563 2.748253 3.328408 7.808328 8.442229 7.315725 0.000000 5.647966 6.445160 4.959583 6.681516 4.920302 5.673162 4.156352 6.444857 7.931894 3.767101 3.394926 3.648286 6.781654 7.565547 2.429489 6.657860 6.999314 6.957769 6.184445 5.238907 3.243845 3.884304 8.717962 9.366913 8.200607 0.961050 0.000000 4.336742 4.983707 3.695414 5.527085 3.742698 4.611548 3.193428 6.007336 7.324449 2.321280 3.005019 3.300629 5.874245 6.570365 2.205049 5.932386 6.379086 6.136003 5.801690 4.952630 1.779966 2.392707 7.571228 8.139463 7.003271 0.981343 1.561541 0.000000 3.706967 5.018092 2.966452 3.651565 3.861025 4.489409 3.207589 3.561298 3.580664 3.962468 2.705112 1.744789 5.421680 5.723764 3.232546 5.023751 2.839924 3.026681 4.105306 3.642535 4.617243 5.403725 6.142829 6.971004 5.466009 4.431737 4.821515 4.407675 0.000000 3.117507 4.334692 2.169539 3.195493 3.574616 4.333067 3.111892 4.047979 3.851259 3.293127 3.011480 2.172669 5.415809 5.645373 3.459055 5.185247 3.122999 3.016100 4.579312 4.150754 4.054015 4.802496 5.890557 6.640211 5.114466 4.445961 4.888458 4.208522 0.966209 0.000000 3.728533 5.056036 3.289520 3.306759 3.928603 4.366879 3.386516 2.948727 2.619081 4.604936 3.045790 2.199816 5.101529 5.292355 3.777944 4.631078 1.929732 2.271815 3.662125 3.417115 5.334351 6.041626 5.598541 6.465081 4.973457 5.170646 5.637404 5.175415 0.972733 1.537377 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.198,-1.3428,.4273;.4132,-2.6727,.1746;-.9092,-1.1219,1.2785;1.3714,-.786,1.0579;-.0632,-.6125,-.8412;.7883,-.3973,-1.4319;-.6188,.2498,-.7544;1.5387,2.538,-.233;2.483,2.1333,2.1574;-2.581,-1.6023,.5419;-1.3515,1.5716,-.6351;-1.3873,1.7562,.3343;1.9447,.0754,-2.1349;2.7323,-.3099,-1.7017;-2.2815,1.4308,-.9322;1.925,1.0368,-1.9183;1.7287,1.88,1.6157;1.7843,.9161,1.4889;1.324,2.5525,-1.1801;.354,2.5182,-1.208;-3.3786,-1.6966,-.0024;-3.2364,-2.491,-.527;3.7079,-1.2138,-.4306;4.1357,-2.0578,-.6041;3.0315,-1.3847,.2416;-3.8151,.7005,-1.2738;-4.6798,1.0724,-1.0804;-3.7812,-.1835,-.8491;-1.0741,1.7375,2.0507;-1.1274,.7972,2.2665;-.1301,1.959,2.1281; 0.5583736 0.3817040 0.3248144 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= 669 RedAO= T EigKep= 3.39D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99526046400 -1013.03886926035 -0.043608796352 -1013.03909678428 -0.000227523929 -1013.03942672815 -0.000329943869 -1013.03944881723 -0.000022089074 -1013.03945018487 -0.000001367644 -1013.03945026327 -0.000000078396 -1013.03945027687 -0.000000013600 -1013.03945027701 -0.000000000146 -1013.03945027706 -0.000000000051 -1013.03945028 10 1.009734964505e+03 -4.596320093401e+03 1.476245058439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3181.300S Fri Sep 30 00:55:50 2022 -24.67255 -24.67019 -24.64971 -19.16842 -19.16807 -19.15236 -19.14720 -19.13999 -19.13866 -19.13787 -19.13642 -19.12751 -6.87409 -1.22036 -1.18197 -1.17074 -1.07118 -1.05702 -1.04231 -1.03902 -1.03460 -1.02574 -1.02449 -1.01648 -1.00894 -0.60703 -0.58989 -0.58261 -0.56993 -0.56113 -0.55828 -0.55158 -0.55011 -0.54687 -0.53880 -0.53617 -0.52127 -0.51028 -0.45765 -0.45109 -0.44918 -0.44064 -0.43468 -0.42735 -0.42337 -0.41696 -0.41354 -0.40413 -0.39899 -0.39195 -0.38934 -0.38686 -0.37638 -0.36122 -0.34983 -0.34658 -0.34145 -0.33739 -0.33434 -0.33182 -0.32151 -0.02359 -0.00475 0.00467 0.02615 0.03534 0.04534 0.06302 0.07341 0.07666 0.08708 0.09886 0.10172 0.11335 0.11599 0.12440 0.12976 0.13225 0.13709 0.13900 0.14714 0.14853 0.15618 0.15841 0.16203 0.16920 0.17685 0.18103 0.18396 0.19307 0.19637 0.19999 0.20701 0.20979 0.21429 0.21715 0.22421 0.23068 0.23191 0.23634 0.24037 0.24476 0.24678 0.24790 0.24983 0.25632 0.26943 0.27077 0.27508 0.27585 0.28029 0.28612 0.28958 0.29559 0.30537 0.30923 0.32065 0.32278 0.33061 0.33819 0.34785 0.35820 0.37130 0.38050 0.39395 0.40023 0.40902 0.41806 0.42005 0.43213 0.43672 0.44744 0.45996 0.46701 0.47118 0.47854 0.48050 0.48777 0.49778 0.50226 0.50275 0.51833 0.52111 0.52683 0.53513 0.54755 0.54973 0.55282 0.55780 0.56509 0.57749 0.59023 0.59730 0.60042 0.60563 0.61218 0.62249 0.63827 0.64138 0.64432 0.66494 0.67482 0.67879 0.68952 0.70106 0.70949 0.71703 0.72195 0.72398 0.73610 0.73708 0.76006 0.76753 0.77356 0.79609 0.79895 0.80508 0.80915 0.81959 0.82359 0.83304 0.84065 0.84667 0.86261 0.86518 0.86993 0.87961 0.88049 0.89236 0.90196 0.90297 0.91294 0.92579 0.93095 0.93651 0.94104 0.94964 0.95950 0.96126 0.96607 0.97146 0.98370 0.98654 0.99394 1.00006 1.00758 1.01469 1.02282 1.02408 1.03686 1.03832 1.05615 1.05950 1.06384 1.07162 1.07755 1.08613 1.09345 1.09977 1.10662 1.10964 1.11390 1.12117 1.12667 1.13016 1.14094 1.14492 1.14979 1.16421 1.17118 1.18055 1.18338 1.18747 1.19853 1.20998 1.21762 1.22281 1.22727 1.23352 1.25078 1.26685 1.27321 1.28093 1.28489 1.28854 1.29773 1.30609 1.30783 1.31832 1.32404 1.34212 1.34917 1.35178 1.36428 1.36550 1.38034 1.38379 1.39566 1.40383 1.41290 1.42040 1.43275 1.45009 1.45406 1.46224 1.46398 1.47006 1.47808 1.48191 1.49291 1.50540 1.51322 1.51796 1.52709 1.54391 1.54744 1.55066 1.55543 1.56675 1.57459 1.58901 1.60441 1.60771 1.63177 1.64223 1.65729 1.66171 1.68615 1.68740 1.70421 1.71155 1.71787 1.73716 1.74616 1.75648 1.76553 1.79321 1.80022 1.81506 1.83881 1.84362 1.86138 1.88414 1.89973 1.92076 1.94432 1.95045 1.98728 1.99604 2.02188 2.04494 2.05601 2.06154 2.06828 2.10703 2.13088 2.13347 2.14955 2.15430 2.18069 2.21796 2.24002 2.24318 2.26573 2.30388 2.31285 2.38190 2.40626 2.41232 2.51316 2.58056 2.63482 2.64928 2.66850 2.68211 2.70448 2.71405 2.72623 2.74388 2.74614 2.75113 2.77171 2.78268 2.79536 2.80343 2.85628 2.87005 2.88613 2.92094 2.93965 2.97044 2.99487 3.03481 3.07351 3.11989 3.13423 3.15149 3.16322 3.16728 3.17294 3.18919 3.20512 3.21821 3.23270 3.24887 3.26457 3.28724 3.30735 3.32817 3.33196 3.33664 3.34705 3.36341 3.37737 3.38238 3.38845 3.39517 3.40878 3.41461 3.41786 3.42942 3.44189 3.45085 3.45557 3.46210 3.46900 3.47638 3.47834 3.48603 3.49992 3.50279 3.50943 3.51672 3.52611 3.54763 3.57077 3.61600 3.62420 3.65474 3.69145 3.71120 3.74075 3.74582 3.76562 3.76885 3.81154 3.84925 3.86226 3.90493 3.93888 3.99480 4.00351 4.01179 4.02559 4.07200 4.08802 4.11536 4.12694 4.13527 4.15666 4.16583 4.17627 4.20182 4.21472 4.22606 4.25098 4.26757 4.27753 4.28812 4.30842 4.32029 4.32879 4.33177 4.34293 4.35982 4.37838 4.40420 4.42112 4.59179 4.60719 4.61603 4.61961 4.62642 4.64082 4.67846 4.69285 4.69909 4.70374 4.70619 4.71462 4.71968 4.72750 4.75281 4.75620 4.78627 4.79400 4.80607 4.81155 4.82016 4.82524 4.83918 4.84310 4.86456 4.89595 4.91747 4.93474 4.95047 4.95473 4.97109 5.00582 5.02845 5.04346 5.05640 5.06401 5.07307 5.08808 5.09419 5.10132 5.11262 5.11646 5.12360 5.14614 5.15157 5.16090 5.16761 5.17863 5.19884 5.20594 5.22949 5.25396 5.25993 5.26626 5.27858 5.28295 5.28795 5.29935 5.30066 5.31235 5.32040 5.32243 5.32928 5.34518 5.35726 5.36184 5.37983 5.38578 5.39132 5.39866 5.41306 5.42556 5.43038 5.44380 5.44741 5.45949 5.46640 5.48204 5.48730 5.50478 5.51975 5.52797 5.56156 5.56869 5.58186 5.59099 5.59296 5.60873 5.61438 5.61862 5.62788 5.64438 5.68334 5.69568 5.70321 5.72372 5.74234 5.74579 5.74976 5.75301 5.75433 5.77379 5.78435 5.79205 5.80546 5.80774 5.85436 5.89971 5.94764 6.09491 6.44043 6.48609 6.52919 6.54594 6.57986 6.61216 6.63400 6.64299 6.64445 6.66557 6.68878 6.71526 6.71849 6.74734 6.77663 6.80737 6.85309 6.87572 6.90392 6.93300 6.94376 6.95277 6.95584 6.95956 6.96844 6.99033 6.99340 7.00414 7.01427 7.02429 7.03567 7.05191 7.05893 7.06372 7.08382 7.12540 7.13760 7.14482 7.15870 7.23032 7.34134 7.37316 7.40841 7.46300 7.47540 7.65429 8.02644 8.05223 14.33065 14.33968 14.35086 14.36122 14.36752 14.37148 14.38575 14.39075 14.39403 14.39550 14.40093 14.41064 14.41626 14.42388 14.42564 14.42896 14.43775 14.44495 14.44848 14.45556 14.46094 14.46994 14.47288 14.48423 14.50667 14.52473 14.58319 14.64636 14.65192 14.65359 14.65928 14.67403 14.69086 14.70173 14.72061 14.76820 14.91692 15.02273 15.03934 15.04378 15.06140 15.06207 15.07351 15.07613 15.08897 16.02613 19.34509 19.35229 19.36509 19.37537 19.38231 19.39720 19.39749 19.43039 19.44122 19.46324 19.50563 19.58073 19.60028 19.60464 19.67262 49.96653 49.99122 49.99482 50.00381 50.03184 50.04439 50.05463 50.06787 50.14355 66.98580 67.04970 67.08827 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 31 B F F F O H 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 1.137499 -0.370963 -0.358672 -0.505890 -1.125444 0.689717 0.619236 0.303836 0.272640 0.314380 -0.912352 0.426483 -0.819722 0.381733 0.463894 0.415852 -0.625966 0.350127 -0.581345 0.275489 -0.565519 0.235923 -0.567108 0.239366 0.314787 -0.675639 0.236549 0.434463 -0.567135 0.258039 0.305742 -0.00000 0.8334 -0.3440 1.8914 2.0953 -64.3319 -82.9254 -85.9078 -2.5592 9.4623 7.2321 13.3898 -5.2037 -8.1861 -2.5592 9.4623 7.2321 -14.2410 -27.0033 31.6536 6.9357 -13.7539 1.7721 16.5585 -4.3869 1.5311 20.1937 -1846.2092 -1299.5156 -842.3146 -200.5318 85.5106 -7.9950 61.1060 52.2152 8.1060 -429.8902 -510.2320 -350.7334 69.7596 71.7031 37.0135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0394503 RMSD=2.847e-09 Dipole=0.7196668,0.2411209,-0.3217241 Quadrupole=-8.4957648,3.3886666,5.1070981,7.4117338,-0.3876765,-6.9008672 PG=C01 [X(B1F3H18O9)] 0 0.5172350446 -0.7293434725 -1.0391198589 0 0.3975225529 -1.5594020869 -2.1233078566 0 1.4404564405 -1.2114689801 -0.08288745 0 0.9646910365 0.5687524124 -1.4853570954 0 -0.7949284344 -0.5811469998 -0.3556914619 0 -1.4853778231 0.0716147132 -0.8220471787 0 -0.7533565127 -0.3416900671 0.6446570147 0 -0.7050029794 2.8453003572 0.6992812384 0 1.6138587391 3.5658547023 -0.2351870262 0 0.9273533486 -2.8154397979 0.7727851942 0 -0.7148519424 0.105421592 2.0927001781 0 0.2262481024 0.355188142 2.256978145 0 -2.3453794395 1.1005935269 -1.3284098072 0 -1.9491313472 1.4361926877 -2.1571403379 0 -0.9032149975 -0.6807018553 2.658031762 0 -2.2383590916 1.7995174024 -0.6416788144 0 1.1795628526 2.7851431646 0.1232040383 0 1.1581091823 2.1225639101 -0.590038108 0 -1.622570868 2.5667710613 0.8535434672 0 -1.5529125848 1.8683392723 1.5245898273 0 0.4765630289 -3.5139191809 1.2731444958 0 0.0342563837 -4.0557844608 0.6118753251 0 -0.6835082656 1.6589329136 -3.4735366159 0 -0.8005365604 1.3312883467 -4.3704960407 0 0.0656986034 1.1704888801 -3.10108979 0 -1.0106199782 -2.3075064161 3.2443749565 0 -0.7783093049 -2.612885679 4.1255058552 0 -0.4936036798 -2.8467960951 2.608060899 0 1.895499247 0.8129604425 2.0371259053 0 2.2207267802 0.1426925715 1.4218792027 0 1.8560949264 1.6332468128 1.5157935633