Gaussian 16 GINC-CIBELES2-243 LAMSABHI Optimization 9Agua-BF3 CONF19 water 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 scrf=(smd,Solvent=Water) 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:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.9371,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.073;.7766,2.5187,2.8557;1.3094,1.944,1.5107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212144/Gau-22846.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212144/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.3917 1.3933 1.3986 1.4934 1.0635 1.0425 1.4095 1.4669 0.9622 0.9756 1.8543 0.9631 0.9813 0.9848 1.7918 0.9853 0.9911 1.7507 1.7447 1.7059 0.9633 1.7266 0.9808 1.7556 0.9636 1.7301 0.9633 0.9631 0.9624 0.9851 0.9629 0.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 16 10 10 22 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 29 14 16 16 18 31 31 16 20 20 22 28 28 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 110.6223 109.5426 107.5844 109.4646 108.4612 111.1489 113.273 116.1257 107.1804 101.3037 106.769 103.5584 164.5057 104.9749 104.0354 104.998 104.1765 100.9627 99.892 102.7623 104.3804 103.3274 103.9961 103.2783 98.9502 100.3531 103.4468 103.9946 87.2146 119.4416 125.5616 111.8017 102.921 106.0503 108.9156 115.0147 93.7125 116.7832 114.3487 105.8426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 13 11 13 19 21 17 5 5 17 13 11 13 19 21 17 6 7 9 14 15 16 20 28 31 6 7 9 14 15 16 20 28 31 13 11 26 23 26 19 29 26 29 13 11 26 23 26 19 29 26 29 12 8 1 1 1 1 1 1 1 12 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.126 177.4279 173.6393 174.9448 174.9493 176.3577 173.806 172.8482 176.8229 176.9909 188.0856 181.3699 173.1761 180.4811 183.304 175.2189 173.4822 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 6 6 16 16 18 18 18 31 31 31 7 15 11 11 11 9 9 9 18 18 18 8 8 8 16 16 16 10 10 10 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 11 11 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 23 23 23 23 26 26 26 26 26 26 12 12 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 27 28 9 27 28 8 20 8 20 24 25 24 25 15 27 28 15 27 28 29 29 20 30 31 12 20 30 12 20 30 12 30 31 12 30 31 9 15 27 9 15 27 -65.8942 169.4196 174.4152 49.7289 54.0294 -70.6568 76.2094 -31.859 -50.5059 -158.5744 41.2138 -68.3511 169.5078 59.9429 72.7986 -167.5233 -52.4748 -31.591 88.0871 -156.8645 74.5069 -33.2081 -34.4544 -142.1694 4.3462 -102.1622 112.1676 5.6592 -77.6744 170.3615 24.3413 24.0844 -87.8797 126.1001 -51.1744 59.3655 84.492 -142.2293 -32.8291 -19.7971 -129.6937 96.0351 86.0113 -23.8853 -158.1566 -109.6095 118.6002 -7.1483 -3.2748 -135.0652 99.1864 -137.5432 -45.3285 71.2146 -31.5949 60.6199 177.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1074.8654066380 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= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00151 0.00219 0.00244 0.00318 0.00375 0.00444 0.00560 0.00612 0.00838 0.01096 0.01311 0.01623 0.01674 0.01794 0.01981 0.02008 0.02355 0.02377 0.02586 0.02893 0.03271 0.03668 0.03825 0.04150 0.04328 0.04386 0.04559 0.04926 0.05125 0.05517 0.05701 0.05765 0.05909 0.06339 0.06382 0.06529 0.06707 0.06965 0.07110 0.07280 0.07460 0.07668 0.07906 0.08099 0.08657 0.09173 0.09863 0.10090 0.10485 0.11316 0.12056 0.12125 0.12316 0.13630 0.14548 0.15255 0.15687 0.16052 0.19833 0.22164 0.24695 0.26550 0.27915 0.33807 0.38314 0.42317 0.45726 0.45908 0.47059 0.47190 0.47966 0.48776 0.49828 0.50463 0.50519 0.51312 0.54015 0.54805 0.54825 0.54852 0.54944 0.55005 0.55093 0.55717 0.61492 1.03596 -1.45764297e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66007 2.65514 2.66969 2.80606 1.97343 1.95952 2.79498 2.83685 1.82442 1.85027 3.46687 1.82485 1.85373 1.85967 3.45206 1.85706 1.86759 3.42188 3.35905 3.30326 1.83395 3.34174 1.85813 3.35541 1.83379 3.33733 1.83438 1.82477 1.82362 1.86132 1.82419 1.86641 1.92286 1.90711 1.89055 1.91056 1.89783 1.93490 1.97866 2.02338 1.87135 1.80991 1.88585 1.81326 2.85262 1.79521 1.79743 1.83917 1.82132 1.75780 1.69514 1.86118 1.83089 1.84626 1.83239 1.92008 1.68826 1.62633 1.92774 1.83069 1.45774 2.14336 2.04615 2.08890 1.82424 1.86138 1.85999 2.12402 1.59205 2.06470 1.89743 1.85640 3.13372 3.11066 3.06938 2.90574 3.02771 3.05563 3.08899 2.93516 2.91580 3.09013 3.05131 3.26752 3.09116 3.03339 3.18786 3.19543 3.11022 3.05534 -1.02641 3.08103 -3.11607 0.99138 1.06592 -1.10983 1.40865 -0.51669 -0.81320 -2.73855 0.67485 -1.22713 2.91479 1.01281 1.19780 -2.94030 -0.82347 -0.67562 1.46947 -2.69688 1.31290 -0.61484 -0.54726 -2.47500 -0.20819 -2.04874 1.62275 -0.21780 -1.13118 3.06391 0.64122 0.59136 -1.49674 2.36376 -0.98700 0.98318 1.49650 -2.34477 -0.42245 -0.52935 -2.37034 1.60099 1.30472 -0.53627 -2.84812 -1.94708 1.87602 -0.26056 0.00493 -2.45516 1.69145 -2.55142 -1.04264 1.19147 -0.68308 0.82570 3.05980 0.00001 0.00002 0.00005 -0.00000 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00004 -0.00002 -0.00004 -0.00003 0.00013 0.00001 0.00001 -0.00014 0.00000 0.00001 -0.00000 -0.00004 -0.00005 0.00006 0.00043 0.00008 -0.00064 0.00001 0.00017 0.00002 -0.00020 0.00000 0.00043 -0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00004 -0.00003 0.00008 -0.00007 -0.00002 -0.00003 -0.00000 0.00009 0.00004 0.00008 0.00001 -0.00000 -0.00023 -0.00030 0.00003 0.00014 0.00003 -0.00021 -0.00023 0.00020 -0.00021 -0.00000 0.00032 -0.00027 -0.00015 0.00033 -0.00007 -0.00002 -0.00036 0.00037 0.00007 0.00002 -0.00001 -0.00009 -0.00010 -0.00013 -0.00013 -0.00033 0.00006 -0.00006 0.00040 -0.00005 0.00032 0.00010 0.00012 0.00030 -0.00023 -0.00011 -0.00003 0.00007 -0.00024 -0.00006 -0.00012 -0.00024 -0.00016 -0.00027 -0.00013 -0.00025 0.00000 0.00010 -0.00004 0.00006 -0.00008 -0.00022 -0.00003 -0.00017 -0.00015 -0.00022 -0.00006 -0.00005 -0.00012 0.00004 0.00054 0.00056 0.00041 0.00044 0.00029 0.00027 0.00032 0.00029 0.00029 -0.00021 0.00032 -0.00001 -0.00050 0.00002 -0.00063 -0.00068 0.00083 0.00083 0.00086 -0.00021 0.00013 0.00023 -0.00022 0.00012 0.00022 -0.00032 -0.00045 -0.00032 -0.00047 -0.00059 -0.00046 -0.00038 -0.00013 0.00014 -0.00049 -0.00023 0.00004 0.00000 0.00004 0.00009 -0.00001 0.00011 0.00001 -0.00022 0.00009 0.00001 0.00001 -0.00015 0.00000 0.00002 0.00002 -0.00016 0.00002 0.00003 0.00004 -0.00021 -0.00015 0.00001 0.00019 0.00002 -0.00006 -0.00001 0.00019 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00000 -0.00002 0.00005 -0.00010 -0.00003 0.00002 -0.00028 -0.00000 0.00006 -0.00029 -0.00005 0.00003 -0.00003 -0.00008 0.00005 -0.00012 -0.00000 0.00019 0.00002 -0.00013 -0.00007 0.00009 -0.00021 -0.00002 0.00018 -0.00017 0.00015 -0.00000 -0.00002 -0.00006 -0.00002 -0.00004 0.00007 -0.00007 0.00014 -0.00000 -0.00003 0.00014 0.00014 0.00021 0.00026 0.00024 -0.00044 0.00007 -0.00009 -0.00016 -0.00007 0.00017 -0.00013 -0.00014 0.00009 -0.00023 0.00013 0.00013 -0.00010 -0.00001 -0.00014 -0.00006 -0.00011 -0.00002 -0.00005 0.00002 -0.00008 -0.00001 -0.00005 0.00004 -0.00022 -0.00013 -0.00009 -0.00020 -0.00028 -0.00005 -0.00015 -0.00024 -0.00014 -0.00021 0.00012 0.00005 -0.00011 -0.00015 -0.00021 -0.00025 0.00009 0.00003 0.00013 0.00011 0.00005 0.00015 0.00008 -0.00021 0.00010 -0.00010 -0.00007 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 0.00006 0.00014 0.00010 -0.00012 -0.00005 -0.00008 -0.00005 0.00019 0.00018 -0.00006 0.00017 0.00017 -0.00003 0.00002 0.00011 0.00002 0.00008 -0.00003 -0.00025 0.00022 0.00002 0.00002 -0.00029 0.00000 0.00004 0.00002 -0.00020 -0.00003 0.00008 0.00048 -0.00013 -0.00079 0.00002 0.00036 0.00004 -0.00026 -0.00000 0.00061 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00007 -0.00001 -0.00003 -0.00006 0.00009 -0.00013 0.00004 -0.00004 -0.00029 -0.00003 0.00006 -0.00019 -0.00001 0.00010 -0.00002 -0.00008 -0.00018 -0.00042 0.00003 0.00033 0.00005 -0.00034 -0.00030 0.00029 -0.00041 -0.00002 0.00049 -0.00043 -0.00000 0.00033 -0.00010 -0.00008 -0.00039 0.00033 0.00014 -0.00005 0.00013 -0.00009 -0.00013 0.00001 0.00000 -0.00012 0.00032 0.00018 -0.00005 0.00002 0.00023 -0.00007 0.00005 0.00047 -0.00037 -0.00025 0.00007 -0.00017 -0.00011 0.00006 -0.00022 -0.00025 -0.00030 -0.00033 -0.00024 -0.00027 -0.00004 0.00012 -0.00012 0.00005 -0.00013 -0.00018 -0.00025 -0.00030 -0.00023 -0.00041 -0.00033 -0.00010 -0.00027 -0.00020 0.00040 0.00036 0.00053 0.00049 0.00018 0.00012 0.00010 0.00005 0.00038 -0.00018 0.00045 0.00010 -0.00046 0.00017 -0.00055 -0.00090 0.00092 0.00073 0.00079 -0.00009 0.00025 0.00035 -0.00013 0.00021 0.00031 -0.00026 -0.00031 -0.00022 -0.00059 -0.00064 -0.00055 -0.00043 0.00006 0.00032 -0.00055 -0.00006 0.00020 2.66004 2.65516 2.66980 2.80609 1.97351 1.95949 2.79473 2.83707 1.82444 1.85030 3.46657 1.82485 1.85377 1.85969 3.45186 1.85703 1.86767 3.42236 3.35892 3.30247 1.83398 3.34210 1.85817 3.35515 1.83379 3.33794 1.83441 1.82478 1.82364 1.86130 1.82421 1.86640 1.92290 1.90709 1.89062 1.91055 1.89781 1.93484 1.97875 2.02325 1.87140 1.80987 1.88556 1.81323 2.85268 1.79502 1.79742 1.83928 1.82130 1.75773 1.69496 1.86076 1.83093 1.84659 1.83244 1.91974 1.68796 1.62663 1.92733 1.83067 1.45824 2.14293 2.04614 2.08922 1.82414 1.86130 1.85960 2.12434 1.59220 2.06465 1.89756 1.85631 3.13360 3.11067 3.06938 2.90562 3.02802 3.05581 3.08895 2.93519 2.91603 3.09006 3.05137 3.26800 3.09080 3.03314 3.18793 3.19526 3.11010 3.05540 -1.02663 3.08078 -3.11637 0.99104 1.06568 -1.11009 1.40861 -0.51657 -0.81332 -2.73850 0.67472 -1.22731 2.91454 1.01251 1.19756 -2.94071 -0.82380 -0.67571 1.46920 -2.69708 1.31330 -0.61448 -0.54673 -2.47451 -0.20802 -2.04862 1.62285 -0.21775 -1.13079 3.06373 0.64167 0.59147 -1.49719 2.36393 -0.98754 0.98228 1.49742 -2.34405 -0.42166 -0.52944 -2.37009 1.60134 1.30459 -0.53606 -2.84782 -1.94733 1.87571 -0.26077 0.00434 -2.45580 1.69091 -2.55186 -1.04257 1.19179 -0.68364 0.82565 3.06001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.001727 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.204184e-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 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.4076 1.405 1.4127 1.4849 1.0443 1.0369 1.479 1.5012 0.9654 0.9791 1.8346 0.9657 0.981 0.9841 1.8268 0.9827 0.9883 1.8108 1.7775 1.748 0.9705 1.7684 0.9833 1.7756 0.9704 1.766 0.9707 0.9656 0.965 0.985 0.9653 0.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 16 10 10 22 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 29 14 16 16 18 31 31 16 20 20 22 28 28 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 110.1716 109.2696 108.3204 109.4672 108.7378 110.8615 113.3689 115.9314 107.2205 103.7003 108.0514 103.892 163.4431 102.8581 102.9849 105.3769 104.354 100.7148 97.1243 106.6375 104.9025 105.7827 104.988 110.0123 96.7302 93.182 110.4515 104.8906 83.5225 122.8054 117.2355 119.6851 104.5211 106.6492 106.5693 121.6972 91.2179 118.2983 108.7148 106.3639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 17 13 11 13 19 21 17 5 5 17 13 11 13 19 21 6 7 9 14 15 16 20 28 31 6 7 9 14 15 16 20 28 13 11 26 23 26 19 29 26 29 13 11 26 23 26 19 29 26 12 8 1 1 1 1 1 1 1 12 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.5491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.228 175.8624 166.4864 173.4747 175.0746 176.9862 168.1726 167.0628 177.0511 174.8274 187.2152 177.1106 173.8006 182.6508 183.0848 178.2023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 6 6 16 16 18 18 18 31 31 31 7 15 11 11 11 9 9 9 18 18 18 8 8 8 16 16 16 10 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 11 11 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 23 23 23 23 26 26 26 26 26 26 12 12 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 27 28 9 27 28 8 20 8 20 24 25 24 25 15 27 28 15 27 28 29 29 20 30 31 12 20 30 12 20 30 12 30 31 12 30 31 9 15 27 9 15 -58.8089 176.5303 -178.5376 56.8016 61.0725 -63.5883 80.7097 -29.6044 -46.593 -156.9071 38.6662 -70.3096 167.0054 58.0296 68.6289 -168.4667 -47.1811 -38.7101 84.1944 -154.5201 75.2238 -35.2276 -31.3557 -141.8071 -11.9286 -117.3842 92.9767 -12.4789 -64.8116 175.5491 36.7394 33.8826 -85.7567 135.4336 -56.5507 56.3321 85.743 -134.3457 -24.2046 -30.3296 -135.8107 91.7299 74.755 -30.7262 -163.1855 -111.5593 107.488 -14.9287 0.2826 -140.6702 96.9132 -146.1858 -59.7387 68.2659 -39.1379 47.3092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326694074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.136,-.5584,-1.2366;-.9324,-.9165,-2.3203;1.0587,-1.2752,-1.2474;.1417,.8113,-1.2924;-.8848,-.906,.0079;-1.7686,-.3297,.1414;-.3451,-.853,.8983;-1.419,3.1172,-.1424;2.8412,.6132,.8353;2.2621,-3.937,.8212;.3411,-.713,2.1871;.3326,.2612,2.3047;-2.898,.4985,.3004;-3.2917,.5677,-.6001;1.291,-.9179,2.027;-2.5154,1.3944,.4826;2.6518,1.5145,.5134;2.1976,1.3752,-.3246;-1.7268,2.8851,.7392;-.9123,2.6298,1.2223;2.8132,-3.4057,.2368;2.2043,-3.102,-.4454;-3.8071,.6667,-2.2703;-3.182,.0593,-2.6806;-3.5023,1.5371,-2.5476;2.9759,-1.0703,1.6007;3.5312,-1.194,2.3769;3.0023,-1.9231,1.1083;.5013,2.0299,2.0731;.7766,2.5187,2.8557;1.3094,1.944,1.5106; 0.000000 1.391693 0.000000 1.393336 2.290004 0.000000 1.398630 2.279295 2.279538 0.000000 1.493384 2.328686 2.342944 2.386112 0.000000 2.148560 2.665241 3.288838 2.647008 1.063511 0.000000 2.165187 3.272284 2.598671 2.793898 1.042482 1.694932 0.000000 4.043883 4.609840 5.162655 3.012536 4.061325 3.476195 4.242482 0.000000 3.811668 5.151399 3.328751 3.442908 4.107967 4.756075 3.508050 5.037327 0.000000 4.626130 5.403471 3.579529 5.613409 4.444281 5.451754 4.039200 8.015077 4.586961 0.000000 3.460243 4.688270 3.553474 3.803995 2.507820 2.963554 1.466884 4.816123 3.136341 3.993809 0.000000 3.664990 4.937394 3.937703 3.643970 2.849553 3.073126 1.918069 4.148894 2.928505 4.852738 0.981299 0.000000 3.332827 3.568461 4.604069 3.445928 2.472104 1.409542 2.949759 3.039945 5.765192 6.824390 3.939466 3.809278 0.000000 3.410521 3.275431 4.768848 3.510954 2.887061 1.917120 3.598075 3.196357 6.298826 7.291007 4.754668 4.654925 0.985298 0.000000 3.580022 4.882837 3.302043 3.915309 2.968309 3.641737 1.988759 5.322821 2.483509 3.392954 0.984805 1.544637 4.747097 5.487293 0.000000 3.525628 3.962594 4.784743 3.248151 2.859384 1.909606 3.151741 2.135614 5.424698 7.166830 3.937781 3.565874 0.991064 1.567936 4.713846 0.000000 3.889911 5.175511 3.663433 3.171197 4.315341 4.804100 3.838630 4.423811 0.975592 5.474117 3.619727 3.187215 5.646085 6.120660 3.171699 5.168696 0.000000 3.164860 4.362495 3.028720 2.341293 3.849131 4.342178 3.595272 4.018382 1.529734 5.434802 3.757116 3.410663 5.208127 5.555272 3.407430 4.781657 0.963313 0.000000 4.276859 4.944020 5.386420 3.452406 3.951762 3.270170 3.988455 0.962161 5.102664 7.903166 4.395369 3.684723 2.694464 3.100490 5.022809 1.705855 4.593675 4.337319 0.000000 4.100331 5.012577 5.023238 3.277381 3.738651 3.264977 3.543534 1.535075 4.278428 7.304885 3.698168 2.886519 3.055378 3.638002 4.253060 2.154820 3.801213 3.692985 0.980795 0.000000 4.356187 5.173439 3.133767 5.220999 4.469461 5.519398 4.114492 7.784832 4.063308 0.963069 4.143136 4.886278 6.918451 7.332077 3.422128 7.176021 4.930616 4.852972 7.774214 7.160855 0.000000 3.545853 4.257966 2.300628 4.503951 3.817063 4.879895 3.655509 7.204029 3.980982 1.518162 4.013544 4.730436 6.289109 6.610372 3.422975 6.584345 4.736193 4.478833 7.259591 6.734038 0.963557 0.000000 4.005784 3.282242 5.337943 4.070646 4.025392 3.311347 4.933023 4.029477 7.338090 8.221170 6.243433 6.183305 2.731944 1.750705 6.853373 3.126794 7.084226 6.351765 4.278594 4.942884 8.166953 7.325997 0.000000 3.427102 2.478509 4.671083 3.679630 3.665730 3.180157 4.657142 4.347668 6.996259 7.607410 6.058428 6.103106 3.026623 2.144572 6.566960 3.497601 6.808362 6.018586 4.668861 5.195385 7.514058 6.633443 0.963345 0.000000 4.176294 3.560374 5.513815 3.921809 4.398948 3.704258 5.249198 3.552735 7.248224 8.633865 6.500181 6.315028 3.091114 2.185546 7.066080 3.190047 6.873380 6.120192 3.971421 4.702514 8.489409 7.648884 0.963064 1.517975 0.000000 4.242222 5.538269 3.439398 4.465818 4.179596 5.018776 3.401480 6.315742 1.854259 3.055372 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8.283406 0.000000 5.294826 6.654107 4.604150 5.319567 5.143098 5.921401 4.289459 7.065221 2.493058 3.613827 3.367397 3.650021 7.130517 7.773283 2.406217 6.983805 3.441340 3.963488 6.901310 6.033867 3.253118 3.673211 8.828278 8.160070 9.217888 0.965019 0.000000 4.168092 5.431352 3.240902 4.465094 4.205587 5.134855 3.553614 6.787130 2.447412 2.284439 3.157096 3.697693 6.502489 7.012796 2.237805 6.508322 3.384466 3.529779 6.714811 5.985073 1.766038 2.112404 7.850075 7.096280 8.296481 0.984970 1.563999 0.000000 4.466445 5.646025 5.065664 3.780053 3.990592 3.920400 3.330750 3.162677 3.040865 6.578967 2.781116 1.826752 4.245642 4.984389 3.072889 3.581463 2.737816 2.959871 2.757094 1.775605 6.168582 5.791143 6.404950 6.143849 6.531426 4.042023 4.526739 4.816107 0.000000 5.419563 6.609214 5.953867 4.694779 4.923860 4.837724 4.206855 3.778158 3.539517 7.226503 3.434290 2.474259 5.061768 5.827544 3.647633 4.354910 3.257324 3.681428 3.339432 2.389506 6.826109 6.543204 7.288025 7.070168 7.376665 4.464710 4.772574 5.335586 0.965322 0.000000 4.141900 5.392569 4.566746 3.328688 3.964595 4.095169 3.331895 3.352888 2.174773 6.137976 2.884915 2.095040 4.650089 5.281070 2.890416 4.025660 1.768370 2.120063 3.216406 2.292079 5.612598 5.259388 6.507006 6.118543 6.601687 3.470248 3.999619 4.238644 0.987661 1.563503 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:.3772,-1.3104,.3535;1.4203,-2.2459,.4884;-.8672,-1.9514,.4745;.5001,-.3268,1.3602;.4698,-.6995,-.9967;1.3814,-.2218,-1.1737;-.2813,-.0285,-1.2433;2.3747,2.2512,1.2219;-2.4063,1.0928,1.1451;-3.6569,-2.5151,-1.2842;-1.2753,1.0074,-1.682;-.9568,1.8309,-1.2546;2.6734,.4751,-1.3548;3.31,-.1248,-.9069;-2.1293,.8215,-1.2296;2.5883,1.259,-.759;-1.7184,1.4421,1.7479;-1.0208,.7676,1.7334;2.2794,2.5951,.3249;1.3218,2.7986,.2324;-3.5411,-2.2372,-.3666;-2.5861,-2.2963,-.2051;4.1223,-1.4525,.0185;3.2809,-1.8271,.325;4.542,-1.1014,.8141;-3.5254,.4936,-.1794;-4.3759,.907,-.3721;-3.6627,-.4794,-.2477;-.4139,3.069,-.0261;-.7375,3.9783,-.0453;-.9162,2.61,.6898; 0.5671062 0.3777230 0.2779040 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= 1.60D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.73178922e+00 1.51078182e+00 -9.45562669e-03 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 -0.003319283 -0.002313339 0.006700575 -0.006856656 -0.001969321 -0.008227679 0.008655412 -0.006343235 0.001226027 0.002287225 0.009253898 0.001240249 -0.000833561 -0.000163183 0.001565697 0.004054332 -0.001809404 -0.001127478 -0.001105089 0.000040263 -0.004094366 0.000666332 0.001583718 -0.003378344 0.000665806 -0.003208819 0.001497868 -0.001292418 -0.002751466 0.002227791 -0.000041646 -0.000839014 0.002732846 -0.000224059 0.001550528 0.000363247 -0.003499744 0.001140828 0.001309906 -0.000395590 -0.000075067 0.000187142 0.001153387 -0.000037355 0.000012835 -0.000440976 -0.000365944 0.000194035 0.001243107 0.001962039 0.000742938 -0.002602304 -0.000595905 -0.003893462 -0.002564319 0.000865846 0.001542985 0.002394268 -0.000881756 0.001681101 0.002505094 -0.000014334 -0.000155091 -0.002800156 0.002613443 -0.004067959 -0.002768466 -0.000531643 0.001329218 0.003246796 -0.003528688 -0.001564969 0.000292045 0.003587030 -0.001197663 -0.000589809 0.002362062 -0.000992862 0.002062356 -0.000112720 0.002290837 0.000397218 -0.000550394 -0.000304659 -0.001441755 -0.000476095 0.000189447 0.000294964 0.001608602 0.002204506 0.000857489 -0.000000578 -0.000234715 0.009253898 0.002669045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04018901354 -1013.04018990613 -0.000000892590 -1013.04018990648 -0.000000000357 -1013.04018991625 -0.000000009770 -1013.04018991651 -0.000000000259 -1013.04018991655 -0.000000000035 -1013.04018992 6 1.009739560656e+03 -4.557863364922e+03 1.456504233560e+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) PT30357.100S Fri Sep 30 00:13:41 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 0.961431 -0.423035 -0.446748 -0.405747 -0.960784 0.593276 0.585185 0.291378 0.386705 0.306821 -0.783896 0.381365 -0.896703 0.448564 0.425271 0.450949 -0.654301 0.297576 -0.666280 0.394256 -0.606460 0.321061 -0.601350 0.315629 0.307640 -0.809522 0.345872 0.443662 -0.764378 0.343432 0.419131 -0.00000 -24.65782 -24.65705 -24.65512 -19.16143 -19.13483 -19.13346 -19.13269 -19.13222 -19.12762 -19.12587 -19.12513 -19.12201 -6.87530 -1.21405 -1.17124 -1.16824 -1.06239 -1.03160 -1.02655 -1.02538 -1.01835 -1.01340 -1.01117 -1.00332 -1.00135 -0.59962 -0.57772 -0.55350 -0.54759 -0.54516 -0.54098 -0.53895 -0.53464 -0.53177 -0.53042 -0.52353 -0.51082 -0.50234 -0.44476 -0.43989 -0.43317 -0.43130 -0.42110 -0.41740 -0.41071 -0.40628 -0.40269 -0.39947 -0.39666 -0.38743 -0.38304 -0.37647 -0.37181 -0.33643 -0.33488 -0.33132 -0.33040 -0.32852 -0.32658 -0.32198 -0.32130 -0.00502 0.01327 0.02287 0.03539 0.05567 0.05942 0.07676 0.08547 0.09010 0.09166 0.11116 0.12326 0.12778 0.13005 0.13258 0.13726 0.14096 0.14906 0.15412 0.16323 0.16438 0.16568 0.17353 0.17587 0.17952 0.18825 0.18945 0.20121 0.20138 0.20410 0.21017 0.21359 0.21515 0.22482 0.23416 0.23578 0.24193 0.24928 0.25183 0.25652 0.26404 0.26601 0.27057 0.27524 0.27884 0.28252 0.28556 0.28715 0.28925 0.29643 0.30196 0.30925 0.31289 0.31666 0.32873 0.33703 0.34668 0.35017 0.35570 0.37159 0.38064 0.38973 0.39146 0.42377 0.42666 0.43246 0.45066 0.46090 0.47337 0.48072 0.49669 0.50289 0.51653 0.52103 0.53135 0.53311 0.54224 0.55681 0.55812 0.56563 0.57734 0.57889 0.59403 0.60354 0.60434 0.61810 0.62244 0.63920 0.65052 0.65906 0.66621 0.66974 0.68380 0.69783 0.72474 0.79675 0.93189 0.95639 0.96225 0.96792 0.97227 0.97680 0.98433 0.99322 1.00158 1.00453 1.01706 1.02142 1.02714 1.04038 1.04508 1.04897 1.06453 1.07050 1.08235 1.08458 1.08970 1.09317 1.10748 1.11264 1.12547 1.13161 1.14963 1.15819 1.17935 1.22746 1.24698 1.25612 1.26858 1.27719 1.28531 1.28754 1.29955 1.31007 1.31550 1.32203 1.32624 1.33808 1.34778 1.35671 1.36566 1.37632 1.38278 1.38751 1.40734 1.41013 1.41473 1.42125 1.43961 1.44974 1.46002 1.46265 1.46568 1.48568 1.49340 1.51499 1.51915 1.52865 1.56215 1.58267 1.58690 1.60382 1.60864 1.61433 1.62208 1.63177 1.64734 1.65775 1.66785 1.68048 1.69234 1.69777 1.72035 1.73798 1.75801 1.76908 1.77464 1.81413 1.82784 1.85069 1.88064 1.99092 2.00834 2.01289 2.03211 2.03715 2.04621 2.05051 2.10245 2.13506 2.18929 2.20763 2.21503 2.25435 2.27154 2.28186 2.30585 2.30997 2.35792 2.36221 2.37157 2.39053 2.41927 2.42906 2.47156 2.48200 2.56103 2.58117 2.59576 2.60166 2.62568 2.67541 2.68731 2.70485 2.71886 2.72678 2.75155 2.76679 2.79084 2.80925 2.83947 2.87111 2.91632 2.93959 3.07193 3.08176 3.08537 3.09931 3.10019 3.10620 3.12603 3.13716 3.14005 3.14468 3.14627 3.15541 3.16029 3.17150 3.17908 3.19734 3.22390 3.28502 3.30327 3.30833 3.31830 3.32355 3.32499 3.33203 3.33769 3.36270 3.45902 3.59128 3.67642 3.69884 3.70181 3.71106 3.71558 3.72743 3.74044 3.77252 3.79522 3.79891 3.81039 3.82918 3.83865 3.84165 3.87741 3.89291 3.89518 3.90974 3.91332 3.92680 3.93047 3.93650 3.94576 3.95036 3.95487 3.96865 4.08408 4.23089 4.24896 4.39486 4.64550 4.68384 4.99472 5.00217 5.00386 5.01703 5.02441 5.02984 5.04811 5.07389 5.11481 5.35680 5.37851 5.39538 5.40309 5.40849 5.43061 5.46106 5.48581 5.57474 5.62397 5.62665 5.66020 5.66062 5.67392 5.67636 5.71272 5.73438 5.78622 6.31416 6.34228 6.39247 6.41032 6.43722 6.45575 6.52348 6.63046 6.71067 14.56150 49.86765 49.87784 49.89379 49.91185 49.91704 49.92810 49.93464 49.96711 49.98553 66.82488 66.84523 66.84875 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 0.981349 -0.433864 -0.425706 -0.393827 -0.924759 0.589451 0.598532 0.292612 0.385912 0.316946 -0.774185 0.371941 -0.869864 0.428576 0.414776 0.446090 -0.669389 0.293343 -0.671210 0.391365 -0.661325 0.337376 -0.648860 0.322501 0.316999 -0.795700 0.351032 0.434305 -0.748784 0.346541 0.397825 -0.00000 -1.95157288e+00 1.71313847e+00 2.25430698e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9604 4.3544 0.0573 6.6007 -69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603 11.6865 -0.5516 -11.1349 -5.1773 26.4248 6.0603 -87.7178 60.7812 11.4979 -53.2972 20.9476 13.3513 6.2076 -20.6809 -13.4347 -11.8721 -2228.6038 -1360.0291 -597.1750 -95.3014 408.4004 -115.4292 32.0591 80.9210 9.4053 -796.1445 -504.6758 -337.5789 28.7315 89.3030 54.8665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0401899 4.315E-9 2.092E-5 -12.1391164,8.1461811,3.9929353,-6.5998369,16.7313263,-7.4069102 C01 [X(B1F3H18O9)] 1.7869892 0.5588 1.7995556 -0.000057719 -0.000056876 0.000008115 -0.000027851 -0.000005855 0.000010268 0.000009769 -0.000018923 0.000000042 0.000004980 0.000042324 -0.000006601 0.000017325 -0.000022870 -0.000004769 -0.000046275 0.000034376 0.000020460 0.000017737 0.000005619 0.000000189 0.000002923 0.000000060 -0.000017589 0.000011550 -0.000014626 -0.000008967 -0.000002727 -0.000001697 0.000007544 -0.000000985 0.000011260 0.000039767 0.000012968 0.000030113 -0.000008938 -0.000012229 -0.000006346 0.000050421 0.000009170 -0.000009197 0.000010187 0.000029708 -0.000002495 -0.000028621 0.000014693 0.000033167 0.000003462 0.000027162 0.000012359 -0.000038446 -0.000008469 -0.000010038 -0.000025072 -0.000005583 -0.000026881 0.000003022 0.000023647 0.000019634 0.000006971 -0.000009943 -0.000025184 -0.000011739 -0.000004047 -0.000005362 0.000008496 -0.000042327 -0.000030041 0.000023852 0.000003032 -0.000015289 0.000011298 -0.000014649 -0.000001031 0.000019003 -0.000039658 0.000022689 -0.000013147 0.000031291 0.000008413 -0.000019911 0.000009234 0.000005786 -0.000002383 0.000013522 -0.000006968 -0.000017461 0.000024058 0.000024677 -0.000018376 0.000009693 0.000009201 -0.000001079 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:-.1964,-.6523,-1.2159;-1.0785,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6836,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; Gaussian 16 GINC-CIBELES2-243 LAMSABHI Optimization 9Agua-BF3 CONF19 water 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:-.1964,-.6523,-1.2159;-1.0784,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6835,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; Optimization 9Agua-BF3 CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.4076 1.405 1.4127 1.4849 1.0443 1.0369 1.479 1.5012 0.9654 0.9791 1.8346 0.9657 0.981 0.9841 1.8268 0.9827 0.9883 1.8108 1.7775 1.748 0.9705 1.7684 0.9833 1.7756 0.9704 1.766 0.9707 0.9656 0.965 0.985 0.9653 0.9877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 16 10 10 22 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 29 14 16 16 18 31 31 16 20 20 22 28 28 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 110.1716 109.2696 108.3204 109.4672 108.7378 110.8615 113.3689 115.9314 107.2205 103.7003 108.0514 103.892 163.4431 102.8581 102.9849 105.3769 104.354 100.7148 97.1243 106.6375 104.9025 105.7827 104.988 110.0123 96.7302 93.182 110.4515 104.8906 83.5225 122.8054 117.2355 119.6851 104.5211 106.6492 106.5693 121.6972 91.2179 118.2983 108.7148 106.3639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 13 11 13 19 21 17 5 5 17 13 11 13 19 21 17 6 7 9 14 15 16 20 28 31 6 7 9 14 15 16 20 28 31 13 11 26 23 26 19 29 26 29 13 11 26 23 26 19 29 26 29 12 8 1 1 1 1 1 1 1 12 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.228 175.8624 166.4864 173.4747 175.0746 176.9862 168.1726 167.0628 177.0511 174.8274 187.2152 177.1106 173.8006 182.6508 183.0848 178.2023 175.058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 6 6 16 16 18 18 18 31 31 31 7 15 11 11 11 9 9 9 18 18 18 8 8 8 16 16 16 10 10 10 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 11 11 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 23 23 23 23 26 26 26 26 26 26 12 12 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 27 28 9 27 28 8 20 8 20 24 25 24 25 15 27 28 15 27 28 29 29 20 30 31 12 20 30 12 20 30 12 30 31 12 30 31 9 15 27 9 15 27 -58.8089 176.5303 -178.5376 56.8016 61.0725 -63.5883 80.7097 -29.6044 -46.593 -156.9071 38.6662 -70.3096 167.0054 58.0296 68.6289 -168.4667 -47.1811 -38.7101 84.1944 -154.5201 75.2238 -35.2276 -31.3557 -141.8071 -11.9286 -117.3842 92.9767 -12.4789 -64.8116 175.5491 36.7394 33.8826 -85.7567 135.4336 -56.5507 56.3321 85.743 -134.3457 -24.2046 -30.3296 -135.8107 91.7299 74.755 -30.7262 -163.1855 -111.5593 107.488 -14.9287 0.2826 -140.6702 96.9132 -146.1858 -59.7387 68.2659 -39.1379 47.3092 175.3139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00057 0.00091 0.00115 0.00176 0.00192 0.00240 0.00303 0.00337 0.00393 0.00440 0.00480 0.00597 0.00636 0.00712 0.00771 0.00811 0.00911 0.00922 0.00987 0.01015 0.01071 0.01086 0.01128 0.01211 0.01237 0.01337 0.01391 0.01471 0.01513 0.01569 0.01642 0.01767 0.01823 0.02012 0.02066 0.02156 0.02203 0.02354 0.02486 0.02696 0.02790 0.03041 0.03335 0.03504 0.04171 0.04625 0.04744 0.05070 0.05277 0.05804 0.05999 0.06423 0.06987 0.07108 0.07361 0.08145 0.09297 0.09905 0.14584 0.16764 0.18570 0.23625 0.25047 0.27758 0.28120 0.30282 0.33414 0.38524 0.41164 0.41892 0.44426 0.44602 0.45420 0.45600 0.46045 0.46967 0.49448 0.49848 0.49964 0.50176 0.52544 0.52571 0.52658 0.52710 0.52758 0.84091 Angle between quadratic step and forces= 75.09 degrees. 1 2 3 0.00151272 0.00000270 0.00000000 0.00000246 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66007 2.65514 2.66969 2.80606 1.97343 1.95952 2.79498 2.83685 1.82442 1.85027 3.46687 1.82485 1.85373 1.85967 3.45206 1.85706 1.86759 3.42188 3.35905 3.30326 1.83395 3.34174 1.85813 3.35541 1.83379 3.33733 1.83438 1.82477 1.82362 1.86132 1.82419 1.86641 1.92286 1.90711 1.89055 1.91056 1.89783 1.93490 1.97866 2.02338 1.87135 1.80991 1.88585 1.81326 2.85262 1.79521 1.79743 1.83917 1.82132 1.75780 1.69514 1.86118 1.83089 1.84626 1.83239 1.92008 1.68826 1.62633 1.92774 1.83069 1.45774 2.14336 2.04615 2.08890 1.82424 1.86138 1.85999 2.12402 1.59205 2.06470 1.89743 1.85640 3.13372 3.11066 3.06938 2.90574 3.02771 3.05563 3.08899 2.93516 2.91580 3.09013 3.05131 3.26752 3.09116 3.03339 3.18786 3.19543 3.11022 3.05534 -1.02641 3.08103 -3.11607 0.99138 1.06592 -1.10983 1.40865 -0.51669 -0.81320 -2.73855 0.67485 -1.22713 2.91479 1.01281 1.19780 -2.94030 -0.82347 -0.67562 1.46947 -2.69688 1.31290 -0.61484 -0.54726 -2.47500 -0.20819 -2.04874 1.62275 -0.21780 -1.13118 3.06391 0.64122 0.59136 -1.49674 2.36376 -0.98700 0.98318 1.49650 -2.34477 -0.42245 -0.52935 -2.37034 1.60099 1.30472 -0.53627 -2.84812 -1.94708 1.87602 -0.26056 0.00493 -2.45516 1.69145 -2.55142 -1.04264 1.19147 -0.68308 0.82570 3.05980 0.00001 0.00002 0.00005 -0.00000 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00027 -0.00010 0.00064 -0.00016 -0.00160 0.00084 0.00002 0.00012 -0.00131 -0.00000 0.00003 0.00003 -0.00062 0.00004 0.00017 0.00040 -0.00084 -0.00164 0.00003 0.00147 0.00003 -0.00019 -0.00002 0.00118 0.00005 0.00003 0.00004 -0.00005 0.00001 -0.00009 0.00001 -0.00006 0.00010 -0.00012 0.00009 -0.00002 0.00024 -0.00027 -0.00032 0.00031 -0.00105 -0.00012 0.00061 -0.00066 -0.00058 0.00019 -0.00013 -0.00097 -0.00048 0.00001 0.00002 0.00255 0.00001 -0.00018 -0.00104 0.00004 -0.00124 -0.00007 0.00143 -0.00332 0.00005 0.00225 0.00111 -0.00014 -0.00309 0.00164 0.00096 0.00003 0.00094 0.00006 -0.00035 -0.00004 0.00016 0.00036 -0.00001 0.00004 -0.00002 0.00001 -0.00056 0.00006 -0.00003 0.00026 -0.00032 -0.00055 0.00075 -0.00020 -0.00048 0.00017 0.00016 0.00064 0.00004 0.00052 0.00014 0.00062 -0.00182 -0.00145 -0.00164 -0.00127 -0.00015 0.00001 -0.00065 -0.00049 0.00045 -0.00228 0.00020 0.00056 -0.00217 0.00031 0.00184 0.00077 0.00265 0.00158 -0.00044 -0.00034 -0.00118 -0.00107 0.00103 -0.00202 0.00298 0.00025 -0.00280 0.00220 -0.00337 -0.00445 0.00484 0.00282 0.00394 -0.00036 0.00268 0.00187 -0.00071 0.00233 0.00152 -0.00271 -0.00165 -0.00252 -0.00165 -0.00059 -0.00147 -0.00104 0.00093 0.00428 -0.00151 0.00046 0.00381 -0.00000 0.00009 0.00027 -0.00010 0.00064 -0.00016 -0.00160 0.00084 0.00002 0.00012 -0.00131 -0.00000 0.00003 0.00003 -0.00062 0.00004 0.00017 0.00040 -0.00084 -0.00164 0.00003 0.00147 0.00003 -0.00019 -0.00002 0.00118 0.00005 0.00003 0.00004 -0.00005 0.00001 -0.00009 0.00001 -0.00006 0.00010 -0.00012 0.00009 -0.00002 0.00024 -0.00027 -0.00032 0.00031 -0.00105 -0.00013 0.00061 -0.00066 -0.00058 0.00019 -0.00014 -0.00097 -0.00048 0.00001 0.00002 0.00255 0.00001 -0.00018 -0.00104 0.00004 -0.00124 -0.00007 0.00143 -0.00332 0.00004 0.00225 0.00111 -0.00015 -0.00309 0.00164 0.00096 0.00003 0.00094 0.00006 -0.00035 -0.00004 0.00016 0.00036 -0.00001 0.00004 -0.00002 0.00001 -0.00056 0.00006 -0.00003 0.00026 -0.00032 -0.00055 0.00075 -0.00020 -0.00048 0.00016 0.00016 0.00064 0.00004 0.00052 0.00014 0.00062 -0.00182 -0.00145 -0.00164 -0.00127 -0.00015 0.00001 -0.00065 -0.00049 0.00045 -0.00228 0.00020 0.00056 -0.00217 0.00031 0.00184 0.00077 0.00265 0.00158 -0.00044 -0.00034 -0.00118 -0.00107 0.00103 -0.00202 0.00298 0.00025 -0.00280 0.00220 -0.00337 -0.00445 0.00484 0.00281 0.00394 -0.00036 0.00268 0.00187 -0.00071 0.00233 0.00152 -0.00270 -0.00165 -0.00252 -0.00165 -0.00059 -0.00147 -0.00104 0.00093 0.00428 -0.00151 0.00046 0.00381 2.66007 2.65523 2.66995 2.80596 1.97406 1.95936 2.79338 2.83769 1.82444 1.85039 3.46556 1.82485 1.85376 1.85971 3.45144 1.85709 1.86776 3.42228 3.35821 3.30162 1.83398 3.34321 1.85816 3.35521 1.83378 3.33850 1.83444 1.82479 1.82366 1.86127 1.82421 1.86632 1.92287 1.90706 1.89065 1.91045 1.89792 1.93488 1.97890 2.02311 1.87103 1.81022 1.88480 1.81313 2.85323 1.79455 1.79685 1.83936 1.82119 1.75684 1.69466 1.86118 1.83091 1.84880 1.83239 1.91990 1.68722 1.62637 1.92650 1.83061 1.45917 2.14004 2.04619 2.09115 1.82535 1.86123 1.85690 2.12566 1.59302 2.06473 1.89838 1.85646 3.13337 3.11062 3.06954 2.90610 3.02769 3.05567 3.08897 2.93518 2.91524 3.09018 3.05129 3.26778 3.09084 3.03284 3.18860 3.19523 3.10973 3.05550 -1.02625 3.08167 -3.11603 0.99189 1.06606 -1.10921 1.40683 -0.51815 -0.81484 -2.73982 0.67470 -1.22712 2.91414 1.01232 1.19825 -2.94258 -0.82326 -0.67506 1.46730 -2.69658 1.31474 -0.61407 -0.54461 -2.47342 -0.20864 -2.04908 1.62157 -0.21887 -1.13014 3.06189 0.64420 0.59161 -1.49953 2.36596 -0.99037 0.97873 1.50134 -2.34196 -0.41851 -0.52971 -2.36767 1.60286 1.30401 -0.53394 -2.84660 -1.94978 1.87437 -0.26308 0.00328 -2.45575 1.68998 -2.55246 -1.04171 1.19575 -0.68460 0.82616 3.06362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.005272 0.001513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.267420e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.6001067607 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) -0.0330523792 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407649 0.000000 1.405042 2.306434 0.000000 1.412738 2.299969 2.300655 0.000000 1.484905 2.345305 2.349366 2.386389 0.000000 2.127354 2.619321 3.280907 2.684783 1.044292 0.000000 2.151003 3.288056 2.644228 2.734552 1.036932 1.675391 0.000000 4.174720 4.655357 5.360003 3.190473 4.154186 3.583396 4.281181 0.000000 3.761619 5.120675 3.476436 3.241698 4.008927 4.631560 3.387791 4.919912 0.000000 4.517495 5.384493 3.345665 5.390895 4.517618 5.536820 4.192803 8.085656 4.525712 0.000000 3.499500 4.749868 3.684022 3.766594 2.535463 2.971141 1.501195 4.827259 3.046113 4.270644 0.000000 3.772614 5.030719 4.159721 3.689806 2.916167 3.112363 1.978232 4.172294 2.898991 5.116556 0.980953 0.000000 3.373159 3.517205 4.665794 3.568907 2.522600 1.479040 2.999386 3.143731 5.695085 7.001343 3.997869 3.876353 0.000000 3.405229 3.164931 4.763831 3.616122 2.899201 1.949407 3.608385 3.324441 6.194331 7.375263 4.786280 4.706479 0.982713 0.000000 3.651553 4.996021 3.490868 3.865138 3.020399 3.662862 2.034104 5.323511 2.406149 3.670092 0.984095 1.547339 4.816778 5.530458 0.000000 3.567609 3.899213 4.875279 3.371362 2.894846 1.954774 3.182294 2.225756 5.347827 7.315900 3.980358 3.624951 0.988284 1.567640 4.761175 0.000000 3.729863 5.003922 3.723136 2.863715 4.111868 4.573031 3.629748 4.205272 0.979122 5.348903 3.485633 3.121860 5.463445 5.898143 3.069161 4.986536 0.000000 2.859430 4.073103 3.000195 1.910480 3.439152 3.898758 3.168820 3.740537 1.540023 5.179876 3.433307 3.172172 4.823807 5.150094 3.164089 4.413486 0.970487 0.000000 4.344185 4.919378 5.531214 3.574291 3.984448 3.314660 3.987473 0.965441 4.988547 7.996467 4.380037 3.681230 2.733344 3.158721 4.999887 1.748011 4.397352 4.026785 0.000000 4.217877 5.051940 5.235738 3.422751 3.804396 3.332164 3.569375 1.545052 4.200218 7.437993 3.690389 2.887867 3.121655 3.714462 4.237571 2.226514 3.657827 3.444675 0.983279 0.000000 4.090351 5.034578 2.817649 4.791920 4.341528 5.379991 4.033988 7.593751 3.829051 0.965669 4.170290 4.900626 6.852187 7.189736 3.477569 7.067297 4.618503 4.448692 7.596557 7.026112 0.000000 3.172587 4.066291 1.880295 3.981629 3.537621 4.580673 3.395976 6.879302 3.652572 1.535866 3.848862 4.559532 6.055068 6.322344 3.313445 6.302444 4.306137 3.949116 6.919524 6.435938 0.970400 0.000000 3.762691 2.854947 5.035035 4.023397 3.865029 3.232383 4.797069 4.268442 7.097202 7.958763 6.170685 6.180432 2.775001 1.810780 6.768390 3.210837 6.744104 5.858388 4.457983 5.095115 7.713073 6.764901 0.000000 2.949382 1.914041 4.152581 3.324950 3.304635 2.903610 4.287642 4.272948 6.445328 7.155084 5.729015 5.816618 2.913863 2.101511 6.221067 3.343409 6.140421 5.217285 4.534243 5.024303 6.869171 5.909469 0.970714 0.000000 4.195386 3.340793 5.486095 4.151573 4.474783 3.835919 5.352458 4.012899 7.294063 8.580431 6.672283 6.566115 3.268156 2.330940 7.237452 3.444209 6.821582 5.939936 4.361553 5.090950 8.247486 7.299057 0.965625 1.535078 0.000000 4.332330 5.693101 3.670434 4.387268 4.248905 5.057397 3.453772 6.313784 1.834586 3.207829 2.754020 3.089037 6.309273 6.901827 1.777532 6.188655 2.807069 3.163444 6.194081 5.383180 2.737248 2.943927 7.893921 7.208719 8.283406 0.000000 5.294826 6.654107 4.604150 5.319567 5.143098 5.921401 4.289459 7.065221 2.493058 3.613827 3.367397 3.650021 7.130517 7.773283 2.406217 6.983805 3.441340 3.963488 6.901310 6.033867 3.253118 3.673211 8.828278 8.160070 9.217888 0.965019 0.000000 4.168092 5.431352 3.240902 4.465094 4.205587 5.134855 3.553614 6.787130 2.447412 2.284439 3.157096 3.697693 6.502489 7.012796 2.237805 6.508322 3.384466 3.529779 6.714811 5.985073 1.766038 2.112404 7.850075 7.096280 8.296481 0.984970 1.563999 0.000000 4.466445 5.646025 5.065664 3.780053 3.990592 3.920400 3.330750 3.162677 3.040865 6.578967 2.781116 1.826752 4.245642 4.984389 3.072889 3.581463 2.737816 2.959871 2.757094 1.775605 6.168582 5.791143 6.404950 6.143849 6.531426 4.042023 4.526739 4.816107 0.000000 5.419563 6.609214 5.953867 4.694779 4.923860 4.837724 4.206855 3.778158 3.539517 7.226503 3.434290 2.474259 5.061768 5.827544 3.647633 4.354910 3.257324 3.681428 3.339432 2.389506 6.826109 6.543204 7.288025 7.070168 7.376665 4.464710 4.772574 5.335586 0.965322 0.000000 4.141900 5.392569 4.566746 3.328688 3.964595 4.095169 3.331895 3.352888 2.174773 6.137976 2.884915 2.095040 4.650089 5.281070 2.890416 4.025660 1.768370 2.120063 3.216406 2.292079 5.612598 5.259388 6.507006 6.118543 6.601687 3.470248 3.999619 4.238644 0.987661 1.563503 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:.3772,-1.3104,.3535;1.4203,-2.2459,.4884;-.8672,-1.9514,.4745;.5001,-.3268,1.3602;.4698,-.6995,-.9967;1.3814,-.2218,-1.1737;-.2813,-.0285,-1.2433;2.3747,2.2512,1.2219;-2.4063,1.0928,1.1451;-3.6569,-2.5151,-1.2842;-1.2753,1.0074,-1.682;-.9568,1.8309,-1.2546;2.6734,.4751,-1.3548;3.31,-.1248,-.9069;-2.1293,.8215,-1.2296;2.5883,1.259,-.759;-1.7184,1.4421,1.7479;-1.0208,.7676,1.7334;2.2794,2.5951,.3249;1.3218,2.7986,.2324;-3.5411,-2.2372,-.3666;-2.5861,-2.2963,-.2051;4.1223,-1.4525,.0185;3.2809,-1.8271,.325;4.542,-1.1014,.8141;-3.5254,.4936,-.1794;-4.3759,.907,-.3721;-3.6627,-.4794,-.2477;-.4139,3.069,-.0261;-.7375,3.9783,-.0453;-.9162,2.61,.6898; 0.5671062 0.3777230 0.2779040 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= 1.60D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04018991655 -1013.04018992 1 1.009739566855e+03 -4.557863370164e+03 1.456504232602e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 830000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.47D+01 8.30D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D+00 1.17D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-02 1.88D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.68D-05 1.09D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.70D-07 3.39D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D-10 1.34D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-13 2.99D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.328 -0.537 117.228 1.971 -0.306 108.034 114.725 -0.752 109.661 2.484 0.091 101.925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10382.500S Fri Sep 30 00:35:21 2022 -24.65782 -24.65705 -24.65512 -19.16143 -19.13483 -19.13346 -19.13269 -19.13222 -19.12762 -19.12587 -19.12513 -19.12201 -6.87530 -1.21405 -1.17124 -1.16824 -1.06239 -1.03160 -1.02655 -1.02538 -1.01835 -1.01340 -1.01117 -1.00332 -1.00135 -0.59962 -0.57772 -0.55350 -0.54759 -0.54516 -0.54098 -0.53895 -0.53464 -0.53177 -0.53042 -0.52353 -0.51082 -0.50234 -0.44476 -0.43989 -0.43317 -0.43130 -0.42110 -0.41740 -0.41071 -0.40628 -0.40269 -0.39947 -0.39666 -0.38743 -0.38304 -0.37647 -0.37181 -0.33643 -0.33488 -0.33132 -0.33040 -0.32852 -0.32658 -0.32198 -0.32130 -0.00502 0.01327 0.02287 0.03539 0.05567 0.05942 0.07676 0.08547 0.09010 0.09166 0.11116 0.12326 0.12778 0.13005 0.13258 0.13726 0.14096 0.14906 0.15412 0.16323 0.16438 0.16568 0.17353 0.17587 0.17952 0.18825 0.18945 0.20121 0.20138 0.20410 0.21017 0.21359 0.21515 0.22482 0.23416 0.23578 0.24193 0.24928 0.25183 0.25652 0.26404 0.26601 0.27057 0.27524 0.27884 0.28252 0.28556 0.28715 0.28925 0.29643 0.30196 0.30925 0.31289 0.31666 0.32873 0.33703 0.34668 0.35017 0.35570 0.37159 0.38064 0.38973 0.39146 0.42377 0.42666 0.43246 0.45066 0.46090 0.47337 0.48072 0.49669 0.50289 0.51653 0.52103 0.53135 0.53311 0.54224 0.55681 0.55812 0.56563 0.57734 0.57889 0.59403 0.60354 0.60434 0.61810 0.62244 0.63920 0.65052 0.65906 0.66621 0.66974 0.68380 0.69783 0.72474 0.79675 0.93189 0.95639 0.96225 0.96792 0.97227 0.97680 0.98433 0.99322 1.00158 1.00453 1.01706 1.02142 1.02714 1.04038 1.04508 1.04897 1.06453 1.07050 1.08235 1.08458 1.08970 1.09317 1.10748 1.11264 1.12547 1.13161 1.14963 1.15819 1.17935 1.22746 1.24698 1.25612 1.26858 1.27719 1.28531 1.28754 1.29955 1.31007 1.31550 1.32203 1.32624 1.33808 1.34778 1.35671 1.36566 1.37632 1.38278 1.38751 1.40734 1.41013 1.41473 1.42125 1.43961 1.44974 1.46002 1.46265 1.46568 1.48568 1.49340 1.51499 1.51915 1.52865 1.56215 1.58267 1.58690 1.60382 1.60864 1.61433 1.62208 1.63177 1.64734 1.65775 1.66785 1.68048 1.69234 1.69777 1.72035 1.73798 1.75801 1.76908 1.77464 1.81413 1.82784 1.85069 1.88064 1.99092 2.00834 2.01289 2.03211 2.03715 2.04621 2.05051 2.10245 2.13506 2.18929 2.20763 2.21503 2.25435 2.27154 2.28186 2.30585 2.30997 2.35792 2.36221 2.37157 2.39053 2.41927 2.42906 2.47156 2.48200 2.56103 2.58117 2.59576 2.60166 2.62568 2.67541 2.68731 2.70485 2.71886 2.72678 2.75155 2.76679 2.79084 2.80925 2.83947 2.87111 2.91632 2.93959 3.07193 3.08176 3.08537 3.09931 3.10019 3.10620 3.12603 3.13716 3.14005 3.14468 3.14627 3.15541 3.16029 3.17150 3.17908 3.19734 3.22390 3.28502 3.30327 3.30833 3.31830 3.32355 3.32499 3.33203 3.33769 3.36270 3.45902 3.59128 3.67642 3.69884 3.70181 3.71106 3.71558 3.72743 3.74044 3.77252 3.79522 3.79891 3.81039 3.82918 3.83865 3.84165 3.87741 3.89291 3.89518 3.90974 3.91332 3.92680 3.93047 3.93650 3.94576 3.95036 3.95487 3.96865 4.08408 4.23089 4.24896 4.39486 4.64550 4.68384 4.99472 5.00217 5.00386 5.01703 5.02441 5.02984 5.04811 5.07389 5.11481 5.35680 5.37851 5.39538 5.40309 5.40849 5.43061 5.46106 5.48581 5.57474 5.62397 5.62665 5.66020 5.66062 5.67392 5.67636 5.71272 5.73438 5.78622 6.31416 6.34228 6.39247 6.41032 6.43722 6.45575 6.52348 6.63046 6.71067 14.56150 49.86765 49.87784 49.89379 49.91185 49.91704 49.92810 49.93464 49.96711 49.98553 66.82488 66.84523 66.84875 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 0.981350 -0.433864 -0.425706 -0.393827 -0.924759 0.589451 0.598533 0.292612 0.385912 0.316946 -0.774185 0.371941 -0.869864 0.428576 0.414776 0.446090 -0.669389 0.293343 -0.671210 0.391365 -0.661325 0.337376 -0.648860 0.322501 0.316999 -0.795700 0.351032 0.434305 -0.748784 0.346541 0.397825 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 0.981350 -0.433864 -0.425706 -0.393827 0.263225 0.012532 0.004802 0.009866 0.012768 -0.007004 -0.009361 -0.010363 -0.004418 -0.00000 -1.95157306e+00 1.71313850e+00 2.25430680e-02 1.22328438e+02 -5.36821378e-01 1.17228290e+02 1.97143708e+00 -3.06223919e-01 1.08033822e+02 -12.1761 -0.0006 -0.0003 0.0004 8.4656 15.6085 30.3876 35.0321 39.0393 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 28.8955 34.6254 38.8934 47.2806 57.1910 60.7952 63.3854 70.5558 86.8789 100.8293 108.1130 123.5755 144.6484 156.5900 168.4960 183.0563 191.5165 193.6863 205.9174 229.3139 242.6829 246.3147 248.8415 256.2667 259.4345 268.4900 276.2198 280.1158 299.4775 300.3237 319.2513 361.5502 375.0405 390.8012 409.2046 446.7712 463.7597 479.6605 495.9253 505.2725 515.3087 533.5633 587.3161 598.0200 646.6990 652.1004 699.6565 708.7631 739.2765 743.5969 788.4107 805.9014 846.1786 869.7875 956.1493 989.9381 1001.0596 1111.1502 1215.3220 1338.5546 1589.7831 1602.9644 1605.0563 1609.6904 1630.5302 1634.0677 1665.5814 1670.6466 1756.2365 2242.6806 2494.3067 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0401899 8.746E-10 2.092E-5 0.234098 0.260644 -1012.779546 -1012.7786018 -1012.8625448 -12.139118,8.1461821,3.9929359,-6.5998365,16.731327,-7.4069106 C01[X(B1F3H18O9)] 1.7869894 0.5588 1.7995557 2.3815826 -0.072219 -0.0542186 0.0647871 2.3004986 0.0089888 -0.038503 0.0406985 2.4020387 -1.0060358 0.006068 -0.3750841 -0.0187362 -0.6193943 -0.0716732 -0.3943496 -0.074697 -1.0544872 -1.1321984 0.463741 0.0099934 0.4409963 -0.953957 0.0107665 0.0026729 -0.0012221 -0.6264447 -0.8045234 -0.2700823 -0.0408947 -0.2954459 -1.2109205 0.0289907 -0.0337169 0.0039632 -0.6626656 -1.5224717 0.3086736 -0.0407035 0.2780762 -0.92721 0.0094768 0.004804 -0.0183553 -1.6445714 1.3754267 -0.6700419 -0.0958772 -0.6839551 0.8751776 0.0678878 -0.1106355 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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:-.1964,-.6523,-1.2159;-1.0785,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6836,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1964,-.6523,-1.2159;-1.0784,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6835,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1078.6001067607 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) -0.0330523792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407649 0.000000 1.405042 2.306434 0.000000 1.412738 2.299969 2.300655 0.000000 1.484905 2.345305 2.349366 2.386389 0.000000 2.127354 2.619321 3.280907 2.684783 1.044292 0.000000 2.151003 3.288056 2.644228 2.734552 1.036932 1.675391 0.000000 4.174720 4.655357 5.360003 3.190473 4.154186 3.583396 4.281181 0.000000 3.761619 5.120675 3.476436 3.241698 4.008927 4.631560 3.387791 4.919912 0.000000 4.517495 5.384493 3.345665 5.390895 4.517618 5.536820 4.192803 8.085656 4.525712 0.000000 3.499500 4.749868 3.684022 3.766594 2.535463 2.971141 1.501195 4.827259 3.046113 4.270644 0.000000 3.772614 5.030719 4.159721 3.689806 2.916167 3.112363 1.978232 4.172294 2.898991 5.116556 0.980953 0.000000 3.373159 3.517205 4.665794 3.568907 2.522600 1.479040 2.999386 3.143731 5.695085 7.001343 3.997869 3.876353 0.000000 3.405229 3.164931 4.763831 3.616122 2.899201 1.949407 3.608385 3.324441 6.194331 7.375263 4.786280 4.706479 0.982713 0.000000 3.651553 4.996021 3.490868 3.865138 3.020399 3.662862 2.034104 5.323511 2.406149 3.670092 0.984095 1.547339 4.816778 5.530458 0.000000 3.567609 3.899213 4.875279 3.371362 2.894846 1.954774 3.182294 2.225756 5.347827 7.315900 3.980358 3.624951 0.988284 1.567640 4.761175 0.000000 3.729863 5.003922 3.723136 2.863715 4.111868 4.573031 3.629748 4.205272 0.979122 5.348903 3.485633 3.121860 5.463445 5.898143 3.069161 4.986536 0.000000 2.859430 4.073103 3.000195 1.910480 3.439152 3.898758 3.168820 3.740537 1.540023 5.179876 3.433307 3.172172 4.823807 5.150094 3.164089 4.413486 0.970487 0.000000 4.344185 4.919378 5.531214 3.574291 3.984448 3.314660 3.987473 0.965441 4.988547 7.996467 4.380037 3.681230 2.733344 3.158721 4.999887 1.748011 4.397352 4.026785 0.000000 4.217877 5.051940 5.235738 3.422751 3.804396 3.332164 3.569375 1.545052 4.200218 7.437993 3.690389 2.887867 3.121655 3.714462 4.237571 2.226514 3.657827 3.444675 0.983279 0.000000 4.090351 5.034578 2.817649 4.791920 4.341528 5.379991 4.033988 7.593751 3.829051 0.965669 4.170290 4.900626 6.852187 7.189736 3.477569 7.067297 4.618503 4.448692 7.596557 7.026112 0.000000 3.172587 4.066291 1.880295 3.981629 3.537621 4.580673 3.395976 6.879302 3.652572 1.535866 3.848862 4.559532 6.055068 6.322344 3.313445 6.302444 4.306137 3.949116 6.919524 6.435938 0.970400 0.000000 3.762691 2.854947 5.035035 4.023397 3.865029 3.232383 4.797069 4.268442 7.097202 7.958763 6.170685 6.180432 2.775001 1.810780 6.768390 3.210837 6.744104 5.858388 4.457983 5.095115 7.713073 6.764901 0.000000 2.949382 1.914041 4.152581 3.324950 3.304635 2.903610 4.287642 4.272948 6.445328 7.155084 5.729015 5.816618 2.913863 2.101511 6.221067 3.343409 6.140421 5.217285 4.534243 5.024303 6.869171 5.909469 0.970714 0.000000 4.195386 3.340793 5.486095 4.151573 4.474783 3.835919 5.352458 4.012899 7.294063 8.580431 6.672283 6.566115 3.268156 2.330940 7.237452 3.444209 6.821582 5.939936 4.361553 5.090950 8.247486 7.299057 0.965625 1.535078 0.000000 4.332330 5.693101 3.670434 4.387268 4.248905 5.057397 3.453772 6.313784 1.834586 3.207829 2.754020 3.089037 6.309273 6.901827 1.777532 6.188655 2.807069 3.163444 6.194081 5.383180 2.737248 2.943927 7.893921 7.208719 8.283406 0.000000 5.294826 6.654107 4.604150 5.319567 5.143098 5.921401 4.289459 7.065221 2.493058 3.613827 3.367397 3.650021 7.130517 7.773283 2.406217 6.983805 3.441340 3.963488 6.901310 6.033867 3.253118 3.673211 8.828278 8.160070 9.217888 0.965019 0.000000 4.168092 5.431352 3.240902 4.465094 4.205587 5.134855 3.553614 6.787130 2.447412 2.284439 3.157096 3.697693 6.502489 7.012796 2.237805 6.508322 3.384466 3.529779 6.714811 5.985073 1.766038 2.112404 7.850075 7.096280 8.296481 0.984970 1.563999 0.000000 4.466445 5.646025 5.065664 3.780053 3.990592 3.920400 3.330750 3.162677 3.040865 6.578967 2.781116 1.826752 4.245642 4.984389 3.072889 3.581463 2.737816 2.959871 2.757094 1.775605 6.168582 5.791143 6.404950 6.143849 6.531426 4.042023 4.526739 4.816107 0.000000 5.419563 6.609214 5.953867 4.694779 4.923860 4.837724 4.206855 3.778158 3.539517 7.226503 3.434290 2.474259 5.061768 5.827544 3.647633 4.354910 3.257324 3.681428 3.339432 2.389506 6.826109 6.543204 7.288025 7.070168 7.376665 4.464710 4.772574 5.335586 0.965322 0.000000 4.141900 5.392569 4.566746 3.328688 3.964595 4.095169 3.331895 3.352888 2.174773 6.137976 2.884915 2.095040 4.650089 5.281070 2.890416 4.025660 1.768370 2.120063 3.216406 2.292079 5.612598 5.259388 6.507006 6.118543 6.601687 3.470248 3.999619 4.238644 0.987661 1.563503 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:.3772,-1.3104,.3535;1.4203,-2.2459,.4884;-.8672,-1.9514,.4745;.5001,-.3268,1.3602;.4698,-.6995,-.9967;1.3814,-.2218,-1.1737;-.2813,-.0285,-1.2433;2.3747,2.2512,1.2219;-2.4063,1.0928,1.1451;-3.6569,-2.5151,-1.2842;-1.2753,1.0074,-1.682;-.9568,1.8309,-1.2546;2.6734,.4751,-1.3548;3.31,-.1248,-.9069;-2.1293,.8215,-1.2296;2.5883,1.259,-.759;-1.7184,1.4421,1.7479;-1.0208,.7676,1.7334;2.2794,2.5951,.3249;1.3218,2.7986,.2324;-3.5411,-2.2372,-.3666;-2.5861,-2.2963,-.2051;4.1223,-1.4525,.0185;3.2809,-1.8271,.325;4.542,-1.1014,.8141;-3.5254,.4936,-.1794;-4.3759,.907,-.3721;-3.6627,-.4794,-.2477;-.4139,3.069,-.0261;-.7375,3.9783,-.0453;-.9162,2.61,.6898; 0.5671062 0.3777230 0.2779040 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= 1.60D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04018991655 -1013.04018992 1 1.009739558032e+03 -4.557863367228e+03 1.456504238490e+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. PT137.900S Fri Sep 30 00:35:39 2022 -24.65782 -24.65705 -24.65512 -19.16143 -19.13483 -19.13346 -19.13269 -19.13222 -19.12762 -19.12587 -19.12513 -19.12201 -6.87530 -1.21405 -1.17124 -1.16824 -1.06239 -1.03160 -1.02655 -1.02538 -1.01835 -1.01340 -1.01117 -1.00332 -1.00135 -0.59962 -0.57772 -0.55350 -0.54759 -0.54516 -0.54098 -0.53895 -0.53464 -0.53177 -0.53042 -0.52353 -0.51082 -0.50234 -0.44476 -0.43989 -0.43317 -0.43130 -0.42110 -0.41740 -0.41071 -0.40628 -0.40269 -0.39947 -0.39666 -0.38743 -0.38304 -0.37647 -0.37181 -0.33643 -0.33488 -0.33132 -0.33040 -0.32852 -0.32658 -0.32198 -0.32130 -0.00502 0.01327 0.02287 0.03539 0.05567 0.05942 0.07676 0.08547 0.09010 0.09166 0.11116 0.12326 0.12778 0.13005 0.13258 0.13726 0.14096 0.14906 0.15412 0.16323 0.16438 0.16568 0.17353 0.17587 0.17952 0.18825 0.18945 0.20121 0.20138 0.20410 0.21017 0.21359 0.21515 0.22482 0.23416 0.23578 0.24193 0.24928 0.25183 0.25652 0.26404 0.26601 0.27057 0.27524 0.27884 0.28252 0.28556 0.28715 0.28925 0.29643 0.30196 0.30925 0.31289 0.31666 0.32873 0.33703 0.34668 0.35017 0.35570 0.37159 0.38064 0.38973 0.39146 0.42377 0.42666 0.43246 0.45066 0.46090 0.47337 0.48072 0.49669 0.50289 0.51653 0.52103 0.53135 0.53311 0.54224 0.55681 0.55812 0.56563 0.57734 0.57889 0.59403 0.60354 0.60434 0.61810 0.62244 0.63920 0.65052 0.65906 0.66621 0.66974 0.68380 0.69783 0.72474 0.79675 0.93189 0.95639 0.96225 0.96792 0.97227 0.97680 0.98433 0.99322 1.00158 1.00453 1.01706 1.02142 1.02714 1.04038 1.04508 1.04897 1.06453 1.07050 1.08235 1.08458 1.08970 1.09317 1.10748 1.11264 1.12547 1.13161 1.14963 1.15819 1.17935 1.22746 1.24698 1.25612 1.26858 1.27719 1.28531 1.28754 1.29955 1.31007 1.31550 1.32203 1.32624 1.33808 1.34778 1.35671 1.36566 1.37632 1.38278 1.38751 1.40734 1.41013 1.41473 1.42125 1.43961 1.44974 1.46002 1.46265 1.46568 1.48568 1.49340 1.51499 1.51915 1.52865 1.56215 1.58267 1.58690 1.60382 1.60864 1.61433 1.62208 1.63177 1.64734 1.65775 1.66785 1.68048 1.69234 1.69777 1.72035 1.73798 1.75801 1.76908 1.77464 1.81413 1.82784 1.85069 1.88064 1.99092 2.00834 2.01289 2.03211 2.03715 2.04621 2.05051 2.10245 2.13506 2.18929 2.20763 2.21503 2.25435 2.27154 2.28186 2.30585 2.30997 2.35792 2.36221 2.37157 2.39053 2.41927 2.42906 2.47156 2.48200 2.56103 2.58117 2.59576 2.60166 2.62568 2.67541 2.68731 2.70485 2.71886 2.72678 2.75155 2.76679 2.79084 2.80925 2.83947 2.87111 2.91632 2.93959 3.07193 3.08176 3.08537 3.09931 3.10019 3.10620 3.12603 3.13716 3.14005 3.14468 3.14627 3.15541 3.16029 3.17150 3.17908 3.19734 3.22390 3.28502 3.30327 3.30833 3.31830 3.32355 3.32499 3.33203 3.33769 3.36270 3.45902 3.59128 3.67642 3.69884 3.70181 3.71106 3.71558 3.72743 3.74044 3.77252 3.79522 3.79891 3.81039 3.82918 3.83865 3.84165 3.87741 3.89291 3.89518 3.90974 3.91332 3.92680 3.93047 3.93650 3.94576 3.95036 3.95487 3.96865 4.08408 4.23089 4.24896 4.39486 4.64550 4.68384 4.99472 5.00217 5.00386 5.01703 5.02441 5.02984 5.04811 5.07389 5.11481 5.35680 5.37851 5.39538 5.40309 5.40849 5.43061 5.46106 5.48581 5.57474 5.62397 5.62665 5.66020 5.66062 5.67392 5.67636 5.71272 5.73438 5.78622 6.31416 6.34228 6.39247 6.41032 6.43722 6.45575 6.52348 6.63046 6.71067 14.56150 49.86765 49.87784 49.89379 49.91185 49.91704 49.92810 49.93464 49.96711 49.98553 66.82488 66.84523 66.84875 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 0.981349 -0.433864 -0.425706 -0.393827 -0.924758 0.589451 0.598532 0.292612 0.385912 0.316946 -0.774185 0.371941 -0.869864 0.428576 0.414776 0.446090 -0.669389 0.293343 -0.671210 0.391365 -0.661325 0.337375 -0.648860 0.322501 0.316999 -0.795700 0.351032 0.434305 -0.748784 0.346541 0.397825 -0.00000 -4.9604 4.3544 0.0573 6.6007 -69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603 11.6865 -0.5516 -11.1349 -5.1773 26.4248 6.0603 -87.7178 60.7812 11.4979 -53.2972 20.9476 13.3513 6.2076 -20.6809 -13.4347 -11.8721 -2228.6039 -1360.0292 -597.1750 -95.3014 408.4004 -115.4292 32.0591 80.9210 9.4053 -796.1445 -504.6758 -337.5789 28.7315 89.3030 54.8665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0401899 RMSD=1.149e-09 Dipole=1.7869892,0.5587999,1.7995556 Quadrupole=-12.1391165,8.1461812,3.9929353,-6.5998377,16.7313261,-7.4069102 PG=C01 [X(B1F3H18O9)] 0 -0.1963894326 -0.6522506897 -1.2158602286 0 -1.0784500257 -0.8842062602 -2.2880729601 0 0.9012360202 -1.5259178648 -1.2937450026 0 0.2604322377 0.6835500485 -1.2685676136 0 -0.9242292577 -0.9125607698 0.051984505 0 -1.7724308136 -0.3154766064 0.1727765283 0 -0.36470173 -0.8304532379 0.9211302488 0 -1.2817713446 3.2231845569 -0.1062508123 0 2.7336551616 0.536099076 0.8218943963 0 2.3850134538 -3.9612871274 0.4557850942 0 0.3271649029 -0.6741478701 2.2441851463 0 0.3140592228 0.2942221442 2.4002488198 0 -2.9382771394 0.5840899996 0.3111348038 0 -3.2936371757 0.6238884238 -0.6042125852 0 1.2809050993 -0.8798846484 2.115749495 0 -2.5208660086 1.4659193104 0.4687749817 0 2.4647925812 1.3868927928 0.4187280221 0 1.8193340449 1.1373747075 -0.2616902061 0 -1.6336897279 2.9457815233 0.748897085 0 -0.8443314665 2.6887193183 1.2758417516 0 2.7639254308 -3.202332466 -0.0056589067 0 2.0195683297 -2.8005463912 -0.4812397743 0 -3.5992867855 0.4527705107 -2.3807886982 0 -2.7404132281 0.0304248209 -2.5427923488 0 -3.5397055696 1.3118429504 -2.817682907 0 2.9957111214 -1.0617101953 1.6844708113 0 3.6538138276 -1.1782939364 2.3805813321 0 3.0257729878 -1.8743665412 1.1287270366 0 0.5351703448 2.0991166109 2.2256405513 0 0.8543904457 2.6439929267 2.9557464989 0 1.3039885417 1.9675653139 1.6197635786 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 scrf=(smd,Solvent=Water) 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:-.1964,-.6523,-1.2159;-1.0784,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6835,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1078.6001067607 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) -0.0330523792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407649 0.000000 1.405042 2.306434 0.000000 1.412738 2.299969 2.300655 0.000000 1.484905 2.345305 2.349366 2.386389 0.000000 2.127354 2.619321 3.280907 2.684783 1.044292 0.000000 2.151003 3.288056 2.644228 2.734552 1.036932 1.675391 0.000000 4.174720 4.655357 5.360003 3.190473 4.154186 3.583396 4.281181 0.000000 3.761619 5.120675 3.476436 3.241698 4.008927 4.631560 3.387791 4.919912 0.000000 4.517495 5.384493 3.345665 5.390895 4.517618 5.536820 4.192803 8.085656 4.525712 0.000000 3.499500 4.749868 3.684022 3.766594 2.535463 2.971141 1.501195 4.827259 3.046113 4.270644 0.000000 3.772614 5.030719 4.159721 3.689806 2.916167 3.112363 1.978232 4.172294 2.898991 5.116556 0.980953 0.000000 3.373159 3.517205 4.665794 3.568907 2.522600 1.479040 2.999386 3.143731 5.695085 7.001343 3.997869 3.876353 0.000000 3.405229 3.164931 4.763831 3.616122 2.899201 1.949407 3.608385 3.324441 6.194331 7.375263 4.786280 4.706479 0.982713 0.000000 3.651553 4.996021 3.490868 3.865138 3.020399 3.662862 2.034104 5.323511 2.406149 3.670092 0.984095 1.547339 4.816778 5.530458 0.000000 3.567609 3.899213 4.875279 3.371362 2.894846 1.954774 3.182294 2.225756 5.347827 7.315900 3.980358 3.624951 0.988284 1.567640 4.761175 0.000000 3.729863 5.003922 3.723136 2.863715 4.111868 4.573031 3.629748 4.205272 0.979122 5.348903 3.485633 3.121860 5.463445 5.898143 3.069161 4.986536 0.000000 2.859430 4.073103 3.000195 1.910480 3.439152 3.898758 3.168820 3.740537 1.540023 5.179876 3.433307 3.172172 4.823807 5.150094 3.164089 4.413486 0.970487 0.000000 4.344185 4.919378 5.531214 3.574291 3.984448 3.314660 3.987473 0.965441 4.988547 7.996467 4.380037 3.681230 2.733344 3.158721 4.999887 1.748011 4.397352 4.026785 0.000000 4.217877 5.051940 5.235738 3.422751 3.804396 3.332164 3.569375 1.545052 4.200218 7.437993 3.690389 2.887867 3.121655 3.714462 4.237571 2.226514 3.657827 3.444675 0.983279 0.000000 4.090351 5.034578 2.817649 4.791920 4.341528 5.379991 4.033988 7.593751 3.829051 0.965669 4.170290 4.900626 6.852187 7.189736 3.477569 7.067297 4.618503 4.448692 7.596557 7.026112 0.000000 3.172587 4.066291 1.880295 3.981629 3.537621 4.580673 3.395976 6.879302 3.652572 1.535866 3.848862 4.559532 6.055068 6.322344 3.313445 6.302444 4.306137 3.949116 6.919524 6.435938 0.970400 0.000000 3.762691 2.854947 5.035035 4.023397 3.865029 3.232383 4.797069 4.268442 7.097202 7.958763 6.170685 6.180432 2.775001 1.810780 6.768390 3.210837 6.744104 5.858388 4.457983 5.095115 7.713073 6.764901 0.000000 2.949382 1.914041 4.152581 3.324950 3.304635 2.903610 4.287642 4.272948 6.445328 7.155084 5.729015 5.816618 2.913863 2.101511 6.221067 3.343409 6.140421 5.217285 4.534243 5.024303 6.869171 5.909469 0.970714 0.000000 4.195386 3.340793 5.486095 4.151573 4.474783 3.835919 5.352458 4.012899 7.294063 8.580431 6.672283 6.566115 3.268156 2.330940 7.237452 3.444209 6.821582 5.939936 4.361553 5.090950 8.247486 7.299057 0.965625 1.535078 0.000000 4.332330 5.693101 3.670434 4.387268 4.248905 5.057397 3.453772 6.313784 1.834586 3.207829 2.754020 3.089037 6.309273 6.901827 1.777532 6.188655 2.807069 3.163444 6.194081 5.383180 2.737248 2.943927 7.893921 7.208719 8.283406 0.000000 5.294826 6.654107 4.604150 5.319567 5.143098 5.921401 4.289459 7.065221 2.493058 3.613827 3.367397 3.650021 7.130517 7.773283 2.406217 6.983805 3.441340 3.963488 6.901310 6.033867 3.253118 3.673211 8.828278 8.160070 9.217888 0.965019 0.000000 4.168092 5.431352 3.240902 4.465094 4.205587 5.134855 3.553614 6.787130 2.447412 2.284439 3.157096 3.697693 6.502489 7.012796 2.237805 6.508322 3.384466 3.529779 6.714811 5.985073 1.766038 2.112404 7.850075 7.096280 8.296481 0.984970 1.563999 0.000000 4.466445 5.646025 5.065664 3.780053 3.990592 3.920400 3.330750 3.162677 3.040865 6.578967 2.781116 1.826752 4.245642 4.984389 3.072889 3.581463 2.737816 2.959871 2.757094 1.775605 6.168582 5.791143 6.404950 6.143849 6.531426 4.042023 4.526739 4.816107 0.000000 5.419563 6.609214 5.953867 4.694779 4.923860 4.837724 4.206855 3.778158 3.539517 7.226503 3.434290 2.474259 5.061768 5.827544 3.647633 4.354910 3.257324 3.681428 3.339432 2.389506 6.826109 6.543204 7.288025 7.070168 7.376665 4.464710 4.772574 5.335586 0.965322 0.000000 4.141900 5.392569 4.566746 3.328688 3.964595 4.095169 3.331895 3.352888 2.174773 6.137976 2.884915 2.095040 4.650089 5.281070 2.890416 4.025660 1.768370 2.120063 3.216406 2.292079 5.612598 5.259388 6.507006 6.118543 6.601687 3.470248 3.999619 4.238644 0.987661 1.563503 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:.3772,-1.3104,.3535;1.4203,-2.2459,.4884;-.8672,-1.9514,.4745;.5001,-.3268,1.3602;.4698,-.6995,-.9967;1.3814,-.2218,-1.1737;-.2813,-.0285,-1.2433;2.3747,2.2512,1.2219;-2.4063,1.0928,1.1451;-3.6569,-2.5151,-1.2842;-1.2753,1.0074,-1.682;-.9568,1.8309,-1.2546;2.6734,.4751,-1.3548;3.31,-.1248,-.9069;-2.1293,.8215,-1.2296;2.5883,1.259,-.759;-1.7184,1.4421,1.7479;-1.0208,.7676,1.7334;2.2794,2.5951,.3249;1.3218,2.7986,.2324;-3.5411,-2.2372,-.3666;-2.5861,-2.2963,-.2051;4.1223,-1.4525,.0185;3.2809,-1.8271,.325;4.542,-1.1014,.8141;-3.5254,.4936,-.1794;-4.3759,.907,-.3721;-3.6627,-.4794,-.2477;-.4139,3.069,-.0261;-.7375,3.9783,-.0453;-.9162,2.61,.6898; 0.5671062 0.3777230 0.2779040 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= 1.60D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04018991655 -1013.04018992 1 1.009739558032e+03 -4.557863367228e+03 1.456504238490e+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 7.7935 159.09 0.0292 0.000 60 62 0.24504 61 62 0.62246 61 63 -0.10363 61 64 0.12543 -1012.75378381 2 Singlet-A 7.8089 158.77 0.0285 0.000 60 62 0.60109 60 63 0.16483 60 64 0.13306 61 62 -0.25390 3 Singlet-A 7.9185 156.58 0.0748 0.000 56 63 -0.10992 57 63 0.10484 59 62 0.60531 59 63 0.23104 4 Singlet-A 7.9746 155.47 0.0328 0.000 57 63 -0.12831 58 62 0.60192 58 63 -0.27725 5 Singlet-A 8.0352 154.30 0.0463 0.000 56 62 -0.25278 57 62 0.56303 59 62 -0.17528 59 64 -0.10828 6 Singlet-A 8.0864 153.32 0.0861 0.000 54 63 0.10524 55 62 -0.14486 56 62 0.57641 57 62 0.24930 58 62 -0.15160 7 Singlet-A 8.1570 152.00 0.1108 0.000 55 62 0.59498 55 63 -0.24975 56 62 0.14924 57 62 0.12447 8 Singlet-A 8.2128 150.96 0.0429 0.000 54 62 0.65141 55 63 -0.11128 56 63 0.12558 57 64 0.10997 9 Singlet-A 8.5010 145.85 0.0025 0.000 61 62 0.10877 61 63 0.67293 10 Singlet-A 8.5298 145.35 0.0033 0.000 59 63 -0.14165 60 62 -0.19167 60 63 0.63727 11 Singlet-A 8.6157 143.90 0.0149 0.000 56 62 0.15176 57 62 -0.13563 57 63 0.11174 59 62 -0.23303 59 63 0.56662 60 63 0.15708 12 Singlet-A 8.6444 143.43 0.0072 0.000 57 62 0.15246 57 63 0.15372 58 62 0.29016 58 63 0.56244 13 Singlet-A 8.7130 142.30 0.0165 0.000 60 64 0.31503 61 62 -0.13024 61 64 0.58251 14 Singlet-A 8.7177 142.22 0.0077 0.000 57 63 0.10409 59 63 -0.12653 60 62 -0.11911 60 64 0.55625 61 64 -0.31918 15 Singlet-A 8.7358 141.93 0.0026 0.000 54 62 -0.16180 56 63 0.60687 57 63 -0.11775 59 63 0.15376 16 Singlet-A 8.7601 141.53 0.0020 0.000 54 63 -0.18599 56 62 0.11524 56 63 0.18724 57 63 0.55858 58 63 -0.21600 59 63 -0.12925 17 Singlet-A 8.8115 140.71 0.0195 0.000 54 62 0.11507 55 62 0.28019 55 63 0.57972 18 Singlet-A 8.8540 140.03 0.0187 0.000 54 63 0.12178 57 62 0.12462 57 64 -0.28635 58 64 0.14472 59 64 0.52975 60 64 -0.11538 19 Singlet-A 8.8936 139.41 0.0049 0.000 54 63 0.61058 57 63 0.21778 57 64 0.13366 20 Singlet-A 8.9130 139.10 0.0079 0.000 54 63 0.12702 56 64 -0.20372 57 64 -0.31874 58 64 0.40104 59 64 -0.34877 PT6370.300S Fri Sep 30 00:48:56 2022 -24.65782 -24.65705 -24.65512 -19.16143 -19.13483 -19.13346 -19.13269 -19.13222 -19.12762 -19.12587 -19.12513 -19.12201 -6.87530 -1.21405 -1.17124 -1.16824 -1.06239 -1.03160 -1.02655 -1.02538 -1.01835 -1.01340 -1.01117 -1.00332 -1.00135 -0.59962 -0.57772 -0.55350 -0.54759 -0.54516 -0.54098 -0.53895 -0.53464 -0.53177 -0.53042 -0.52353 -0.51082 -0.50234 -0.44476 -0.43989 -0.43317 -0.43130 -0.42110 -0.41740 -0.41071 -0.40628 -0.40269 -0.39947 -0.39666 -0.38743 -0.38304 -0.37647 -0.37181 -0.33643 -0.33488 -0.33132 -0.33040 -0.32852 -0.32658 -0.32198 -0.32130 -0.00502 0.01327 0.02287 0.03539 0.05567 0.05942 0.07676 0.08547 0.09010 0.09166 0.11116 0.12326 0.12778 0.13005 0.13258 0.13726 0.14096 0.14906 0.15412 0.16323 0.16438 0.16568 0.17353 0.17587 0.17952 0.18825 0.18945 0.20121 0.20138 0.20410 0.21017 0.21359 0.21515 0.22482 0.23416 0.23578 0.24193 0.24928 0.25183 0.25652 0.26404 0.26601 0.27057 0.27524 0.27884 0.28252 0.28556 0.28715 0.28925 0.29643 0.30196 0.30925 0.31289 0.31666 0.32873 0.33703 0.34668 0.35017 0.35570 0.37159 0.38064 0.38973 0.39146 0.42377 0.42666 0.43246 0.45066 0.46090 0.47337 0.48072 0.49669 0.50289 0.51653 0.52103 0.53135 0.53311 0.54224 0.55681 0.55812 0.56563 0.57734 0.57889 0.59403 0.60354 0.60434 0.61810 0.62244 0.63920 0.65052 0.65906 0.66621 0.66974 0.68380 0.69783 0.72474 0.79675 0.93189 0.95639 0.96225 0.96792 0.97227 0.97680 0.98433 0.99322 1.00158 1.00453 1.01706 1.02142 1.02714 1.04038 1.04508 1.04897 1.06453 1.07050 1.08235 1.08458 1.08970 1.09317 1.10748 1.11264 1.12547 1.13161 1.14963 1.15819 1.17935 1.22746 1.24698 1.25612 1.26858 1.27719 1.28531 1.28754 1.29955 1.31007 1.31550 1.32203 1.32624 1.33808 1.34778 1.35671 1.36566 1.37632 1.38278 1.38751 1.40734 1.41013 1.41473 1.42125 1.43961 1.44974 1.46002 1.46265 1.46568 1.48568 1.49340 1.51499 1.51915 1.52865 1.56215 1.58267 1.58690 1.60382 1.60864 1.61433 1.62208 1.63177 1.64734 1.65775 1.66785 1.68048 1.69234 1.69777 1.72035 1.73798 1.75801 1.76908 1.77464 1.81413 1.82784 1.85069 1.88064 1.99092 2.00834 2.01289 2.03211 2.03715 2.04621 2.05051 2.10245 2.13506 2.18929 2.20763 2.21503 2.25435 2.27154 2.28186 2.30585 2.30997 2.35792 2.36221 2.37157 2.39053 2.41927 2.42906 2.47156 2.48200 2.56103 2.58117 2.59576 2.60166 2.62568 2.67541 2.68731 2.70485 2.71886 2.72678 2.75155 2.76679 2.79084 2.80925 2.83947 2.87111 2.91632 2.93959 3.07193 3.08176 3.08537 3.09931 3.10019 3.10620 3.12603 3.13716 3.14005 3.14468 3.14627 3.15541 3.16029 3.17150 3.17908 3.19734 3.22390 3.28502 3.30327 3.30833 3.31830 3.32355 3.32499 3.33203 3.33769 3.36270 3.45902 3.59128 3.67642 3.69884 3.70181 3.71106 3.71558 3.72743 3.74044 3.77252 3.79522 3.79891 3.81039 3.82918 3.83865 3.84165 3.87741 3.89291 3.89518 3.90974 3.91332 3.92680 3.93047 3.93650 3.94576 3.95036 3.95487 3.96865 4.08408 4.23089 4.24896 4.39486 4.64550 4.68384 4.99472 5.00217 5.00386 5.01703 5.02441 5.02984 5.04811 5.07389 5.11481 5.35680 5.37851 5.39538 5.40309 5.40849 5.43061 5.46106 5.48581 5.57474 5.62397 5.62665 5.66020 5.66062 5.67392 5.67636 5.71272 5.73438 5.78622 6.31416 6.34228 6.39247 6.41032 6.43722 6.45575 6.52348 6.63046 6.71067 14.56150 49.86765 49.87784 49.89379 49.91185 49.91704 49.92810 49.93464 49.96711 49.98553 66.82488 66.84523 66.84875 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 0.981349 -0.433864 -0.425706 -0.393827 -0.924758 0.589451 0.598532 0.292612 0.385912 0.316946 -0.774185 0.371941 -0.869864 0.428576 0.414776 0.446090 -0.669389 0.293343 -0.671210 0.391365 -0.661325 0.337375 -0.648860 0.322501 0.316999 -0.795700 0.351032 0.434305 -0.748784 0.346541 0.397825 -0.00000 -4.9604 4.3544 0.0573 6.6007 -69.4203 -81.6584 -92.2417 -5.1773 26.4248 6.0603 11.6865 -0.5516 -11.1349 -5.1773 26.4248 6.0603 -87.7178 60.7812 11.4979 -53.2972 20.9476 13.3513 6.2076 -20.6809 -13.4347 -11.8721 -2228.6039 -1360.0292 -597.1750 -95.3014 408.4004 -115.4292 32.0591 80.9210 9.4053 -796.1445 -504.6758 -337.5789 28.7315 89.3030 54.8665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0401899 RMSD=1.149e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1963894326 -0.6522506897 -1.2158602286 0 -1.0784500257 -0.8842062602 -2.2880729601 0 0.9012360202 -1.5259178648 -1.2937450026 0 0.2604322377 0.6835500485 -1.2685676136 0 -0.9242292577 -0.9125607698 0.051984505 0 -1.7724308136 -0.3154766064 0.1727765283 0 -0.36470173 -0.8304532379 0.9211302488 0 -1.2817713446 3.2231845569 -0.1062508123 0 2.7336551616 0.536099076 0.8218943963 0 2.3850134538 -3.9612871274 0.4557850942 0 0.3271649029 -0.6741478701 2.2441851463 0 0.3140592228 0.2942221442 2.4002488198 0 -2.9382771394 0.5840899996 0.3111348038 0 -3.2936371757 0.6238884238 -0.6042125852 0 1.2809050993 -0.8798846484 2.115749495 0 -2.5208660086 1.4659193104 0.4687749817 0 2.4647925812 1.3868927928 0.4187280221 0 1.8193340449 1.1373747075 -0.2616902061 0 -1.6336897279 2.9457815233 0.748897085 0 -0.8443314665 2.6887193183 1.2758417516 0 2.7639254308 -3.202332466 -0.0056589067 0 2.0195683297 -2.8005463912 -0.4812397743 0 -3.5992867855 0.4527705107 -2.3807886982 0 -2.7404132281 0.0304248209 -2.5427923488 0 -3.5397055696 1.3118429504 -2.817682907 0 2.9957111214 -1.0617101953 1.6844708113 0 3.6538138276 -1.1782939364 2.3805813321 0 3.0257729878 -1.8743665412 1.1287270366 0 0.5351703448 2.0991166109 2.2256405513 0 0.8543904457 2.6439929267 2.9557464989 0 1.3039885417 1.9675653139 1.6197635786 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1964,-.6523,-1.2159;-1.0784,-.8842,-2.2881;.9012,-1.5259,-1.2937;.2604,.6835,-1.2686;-.9242,-.9126,.052;-1.7724,-.3155,.1728;-.3647,-.8305,.9211;-1.2818,3.2232,-.1063;2.7337,.5361,.8219;2.385,-3.9613,.4558;.3272,-.6741,2.2442;.3141,.2942,2.4002;-2.9383,.5841,.3111;-3.2936,.6239,-.6042;1.2809,-.8799,2.1157;-2.5209,1.4659,.4688;2.4648,1.3869,.4187;1.8193,1.1374,-.2617;-1.6337,2.9458,.7489;-.8443,2.6887,1.2758;2.7639,-3.2023,-.0057;2.0196,-2.8005,-.4812;-3.5993,.4528,-2.3808;-2.7404,.0304,-2.5428;-3.5397,1.3118,-2.8177;2.9957,-1.0617,1.6845;3.6538,-1.1783,2.3806;3.0258,-1.8744,1.1287;.5352,2.0991,2.2256;.8544,2.644,2.9557;1.304,1.9676,1.6198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1078.6001067607 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) -0.0330523792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407649 0.000000 1.405042 2.306434 0.000000 1.412738 2.299969 2.300655 0.000000 1.484905 2.345305 2.349366 2.386389 0.000000 2.127354 2.619321 3.280907 2.684783 1.044292 0.000000 2.151003 3.288056 2.644228 2.734552 1.036932 1.675391 0.000000 4.174720 4.655357 5.360003 3.190473 4.154186 3.583396 4.281181 0.000000 3.761619 5.120675 3.476436 3.241698 4.008927 4.631560 3.387791 4.919912 0.000000 4.517495 5.384493 3.345665 5.390895 4.517618 5.536820 4.192803 8.085656 4.525712 0.000000 3.499500 4.749868 3.684022 3.766594 2.535463 2.971141 1.501195 4.827259 3.046113 4.270644 0.000000 3.772614 5.030719 4.159721 3.689806 2.916167 3.112363 1.978232 4.172294 2.898991 5.116556 0.980953 0.000000 3.373159 3.517205 4.665794 3.568907 2.522600 1.479040 2.999386 3.143731 5.695085 7.001343 3.997869 3.876353 0.000000 3.405229 3.164931 4.763831 3.616122 2.899201 1.949407 3.608385 3.324441 6.194331 7.375263 4.786280 4.706479 0.982713 0.000000 3.651553 4.996021 3.490868 3.865138 3.020399 3.662862 2.034104 5.323511 2.406149 3.670092 0.984095 1.547339 4.816778 5.530458 0.000000 3.567609 3.899213 4.875279 3.371362 2.894846 1.954774 3.182294 2.225756 5.347827 7.315900 3.980358 3.624951 0.988284 1.567640 4.761175 0.000000 3.729863 5.003922 3.723136 2.863715 4.111868 4.573031 3.629748 4.205272 0.979122 5.348903 3.485633 3.121860 5.463445 5.898143 3.069161 4.986536 0.000000 2.859430 4.073103 3.000195 1.910480 3.439152 3.898758 3.168820 3.740537 1.540023 5.179876 3.433307 3.172172 4.823807 5.150094 3.164089 4.413486 0.970487 0.000000 4.344185 4.919378 5.531214 3.574291 3.984448 3.314660 3.987473 0.965441 4.988547 7.996467 4.380037 3.681230 2.733344 3.158721 4.999887 1.748011 4.397352 4.026785 0.000000 4.217877 5.051940 5.235738 3.422751 3.804396 3.332164 3.569375 1.545052 4.200218 7.437993 3.690389 2.887867 3.121655 3.714462 4.237571 2.226514 3.657827 3.444675 0.983279 0.000000 4.090351 5.034578 2.817649 4.791920 4.341528 5.379991 4.033988 7.593751 3.829051 0.965669 4.170290 4.900626 6.852187 7.189736 3.477569 7.067297 4.618503 4.448692 7.596557 7.026112 0.000000 3.172587 4.066291 1.880295 3.981629 3.537621 4.580673 3.395976 6.879302 3.652572 1.535866 3.848862 4.559532 6.055068 6.322344 3.313445 6.302444 4.306137 3.949116 6.919524 6.435938 0.970400 0.000000 3.762691 2.854947 5.035035 4.023397 3.865029 3.232383 4.797069 4.268442 7.097202 7.958763 6.170685 6.180432 2.775001 1.810780 6.768390 3.210837 6.744104 5.858388 4.457983 5.095115 7.713073 6.764901 0.000000 2.949382 1.914041 4.152581 3.324950 3.304635 2.903610 4.287642 4.272948 6.445328 7.155084 5.729015 5.816618 2.913863 2.101511 6.221067 3.343409 6.140421 5.217285 4.534243 5.024303 6.869171 5.909469 0.970714 0.000000 4.195386 3.340793 5.486095 4.151573 4.474783 3.835919 5.352458 4.012899 7.294063 8.580431 6.672283 6.566115 3.268156 2.330940 7.237452 3.444209 6.821582 5.939936 4.361553 5.090950 8.247486 7.299057 0.965625 1.535078 0.000000 4.332330 5.693101 3.670434 4.387268 4.248905 5.057397 3.453772 6.313784 1.834586 3.207829 2.754020 3.089037 6.309273 6.901827 1.777532 6.188655 2.807069 3.163444 6.194081 5.383180 2.737248 2.943927 7.893921 7.208719 8.283406 0.000000 5.294826 6.654107 4.604150 5.319567 5.143098 5.921401 4.289459 7.065221 2.493058 3.613827 3.367397 3.650021 7.130517 7.773283 2.406217 6.983805 3.441340 3.963488 6.901310 6.033867 3.253118 3.673211 8.828278 8.160070 9.217888 0.965019 0.000000 4.168092 5.431352 3.240902 4.465094 4.205587 5.134855 3.553614 6.787130 2.447412 2.284439 3.157096 3.697693 6.502489 7.012796 2.237805 6.508322 3.384466 3.529779 6.714811 5.985073 1.766038 2.112404 7.850075 7.096280 8.296481 0.984970 1.563999 0.000000 4.466445 5.646025 5.065664 3.780053 3.990592 3.920400 3.330750 3.162677 3.040865 6.578967 2.781116 1.826752 4.245642 4.984389 3.072889 3.581463 2.737816 2.959871 2.757094 1.775605 6.168582 5.791143 6.404950 6.143849 6.531426 4.042023 4.526739 4.816107 0.000000 5.419563 6.609214 5.953867 4.694779 4.923860 4.837724 4.206855 3.778158 3.539517 7.226503 3.434290 2.474259 5.061768 5.827544 3.647633 4.354910 3.257324 3.681428 3.339432 2.389506 6.826109 6.543204 7.288025 7.070168 7.376665 4.464710 4.772574 5.335586 0.965322 0.000000 4.141900 5.392569 4.566746 3.328688 3.964595 4.095169 3.331895 3.352888 2.174773 6.137976 2.884915 2.095040 4.650089 5.281070 2.890416 4.025660 1.768370 2.120063 3.216406 2.292079 5.612598 5.259388 6.507006 6.118543 6.601687 3.470248 3.999619 4.238644 0.987661 1.563503 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:.3772,-1.3104,.3535;1.4203,-2.2459,.4884;-.8672,-1.9514,.4745;.5001,-.3268,1.3602;.4698,-.6995,-.9967;1.3814,-.2218,-1.1737;-.2813,-.0285,-1.2433;2.3747,2.2512,1.2219;-2.4063,1.0928,1.1451;-3.6569,-2.5151,-1.2842;-1.2753,1.0074,-1.682;-.9568,1.8309,-1.2546;2.6734,.4751,-1.3548;3.31,-.1248,-.9069;-2.1293,.8215,-1.2296;2.5883,1.259,-.759;-1.7184,1.4421,1.7479;-1.0208,.7676,1.7334;2.2794,2.5951,.3249;1.3218,2.7986,.2324;-3.5411,-2.2372,-.3666;-2.5861,-2.2963,-.2051;4.1223,-1.4525,.0185;3.2809,-1.8271,.325;4.542,-1.1014,.8141;-3.5254,.4936,-.1794;-4.3759,.907,-.3721;-3.6627,-.4794,-.2477;-.4139,3.069,-.0261;-.7375,3.9783,-.0453;-.9162,2.61,.6898; 0.5671062 0.3777230 0.2779040 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04709625950 -1013.08649420419 -0.039397944686 -1013.08666959756 -0.000175393372 -1013.08682632233 -0.000156724772 -1013.08683690995 -0.000010587619 -1013.08683784904 -0.000000939086 -1013.08683788681 -0.000000037769 -1013.08683789899 -0.000000012188 -1013.08683789895 0.000000000043 -1013.08683789906 -0.000000000110 -1013.08683790 10 1.009611357248e+03 -4.558209692201e+03 1.456932116264e+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. PT3330.100S Fri Sep 30 00:55:54 2022 -24.65595 -24.65509 -24.65300 -19.15919 -19.13457 -19.13314 -19.13228 -19.13188 -19.12731 -19.12544 -19.12495 -19.12179 -6.86475 -1.21016 -1.16808 -1.16507 -1.06000 -1.03058 -1.02543 -1.02417 -1.01721 -1.01234 -1.00996 -1.00205 -1.00023 -0.59611 -0.57534 -0.55142 -0.54606 -0.54386 -0.53910 -0.53758 -0.53338 -0.53054 -0.52926 -0.52180 -0.50807 -0.49972 -0.44434 -0.43910 -0.43216 -0.42997 -0.42080 -0.41697 -0.41053 -0.40595 -0.40215 -0.39922 -0.39633 -0.38731 -0.38237 -0.37625 -0.37123 -0.33632 -0.33509 -0.33133 -0.33054 -0.32871 -0.32665 -0.32217 -0.32140 -0.00564 0.01270 0.02209 0.03444 0.05425 0.05790 0.07458 0.08397 0.08811 0.08975 0.10937 0.12149 0.12543 0.12836 0.12964 0.13551 0.13880 0.14688 0.15082 0.16159 0.16242 0.16338 0.17034 0.17358 0.17701 0.18416 0.18597 0.19606 0.19803 0.19977 0.20624 0.20955 0.21194 0.22157 0.22901 0.23071 0.23683 0.24243 0.24655 0.25212 0.25645 0.25899 0.26734 0.26817 0.27029 0.27285 0.27813 0.28236 0.28529 0.28862 0.29495 0.29769 0.30511 0.30779 0.31884 0.32429 0.33047 0.33847 0.34349 0.36578 0.37015 0.37329 0.38219 0.39245 0.40742 0.41431 0.42264 0.43503 0.44216 0.44705 0.45823 0.47219 0.47659 0.48535 0.49066 0.49588 0.51134 0.51764 0.52671 0.53028 0.53693 0.54055 0.54682 0.55118 0.55983 0.56346 0.56824 0.57279 0.58138 0.58666 0.59743 0.60090 0.61405 0.61968 0.62843 0.63517 0.64116 0.64725 0.65365 0.67358 0.67760 0.68331 0.69532 0.70549 0.71260 0.72625 0.73523 0.74325 0.74613 0.75460 0.76672 0.77600 0.79093 0.79677 0.80815 0.81208 0.82347 0.82715 0.83769 0.83932 0.85163 0.85746 0.87050 0.87092 0.87780 0.89312 0.89442 0.89815 0.90546 0.91399 0.92350 0.92989 0.94306 0.94641 0.95061 0.96212 0.96918 0.97738 0.98061 0.98694 0.99051 0.99634 1.00275 1.01202 1.01852 1.02674 1.02793 1.04051 1.05030 1.05465 1.05726 1.05969 1.06373 1.07403 1.07989 1.08995 1.09449 1.10229 1.10315 1.11383 1.12586 1.13634 1.14442 1.14852 1.15515 1.16762 1.17216 1.17982 1.19289 1.19783 1.20941 1.21241 1.21794 1.22909 1.23156 1.23548 1.23938 1.25206 1.26904 1.28037 1.28300 1.28718 1.29049 1.30017 1.30754 1.32071 1.32664 1.32883 1.33744 1.35343 1.35435 1.36752 1.37180 1.37951 1.38933 1.39477 1.40693 1.41472 1.42810 1.43564 1.44884 1.45493 1.46156 1.47397 1.47781 1.48367 1.49608 1.50684 1.51442 1.51541 1.52995 1.54679 1.55250 1.56444 1.57444 1.58390 1.59242 1.59557 1.59947 1.61744 1.62876 1.63901 1.64578 1.65182 1.65996 1.66557 1.68514 1.70010 1.70608 1.72736 1.74878 1.76313 1.78004 1.78859 1.79732 1.81098 1.82560 1.82980 1.83761 1.85602 1.85938 1.90386 1.92273 1.94626 1.97927 1.99063 2.03008 2.04300 2.06200 2.07212 2.09807 2.11075 2.13509 2.17079 2.18781 2.20794 2.22071 2.23781 2.24403 2.25745 2.27056 2.30242 2.31821 2.33803 2.35529 2.38228 2.41183 2.47696 2.55922 2.57495 2.64018 2.66356 2.69302 2.70751 2.71959 2.74948 2.75621 2.76871 2.78188 2.78372 2.79015 2.81680 2.83581 2.84369 2.86207 2.87488 2.87680 2.90434 2.91873 2.95405 2.99527 3.00773 3.06178 3.12666 3.13196 3.14986 3.16816 3.17734 3.18362 3.19955 3.20529 3.22383 3.23312 3.25445 3.26736 3.27486 3.29563 3.30866 3.32586 3.34820 3.35601 3.36327 3.37653 3.38456 3.39767 3.40974 3.41265 3.42856 3.43893 3.44670 3.47344 3.47514 3.48287 3.49065 3.49255 3.50049 3.51211 3.52173 3.53498 3.53804 3.54376 3.55589 3.56398 3.57600 3.58500 3.60734 3.62239 3.64671 3.69697 3.70008 3.73655 3.74849 3.81065 3.83313 3.84810 3.86791 3.94708 3.95115 3.97487 4.01167 4.03762 4.04683 4.05158 4.06353 4.10032 4.11047 4.12805 4.13491 4.14680 4.15530 4.17983 4.19278 4.19512 4.20696 4.22073 4.23228 4.25306 4.29159 4.29650 4.31493 4.33486 4.36145 4.38408 4.39878 4.41806 4.42921 4.44917 4.61756 4.61967 4.63726 4.64256 4.66202 4.66862 4.67379 4.69568 4.70140 4.71228 4.72296 4.72708 4.73706 4.75360 4.75850 4.78293 4.78682 4.80302 4.83274 4.83940 4.85210 4.85777 4.86933 4.88213 4.89941 4.90157 4.91541 4.93887 4.96823 4.97606 5.00021 5.01080 5.02995 5.03252 5.04485 5.05311 5.05511 5.08874 5.11142 5.11635 5.12310 5.14020 5.15469 5.16888 5.17664 5.19250 5.19963 5.20336 5.23649 5.24480 5.25607 5.27087 5.27568 5.28689 5.29668 5.30228 5.30627 5.31528 5.32408 5.33175 5.35106 5.35830 5.36146 5.37238 5.37805 5.38054 5.40319 5.41434 5.41586 5.43276 5.43626 5.44734 5.44861 5.45727 5.47623 5.49280 5.50313 5.54002 5.54858 5.55746 5.56512 5.56801 5.58604 5.59677 5.59833 5.60447 5.60731 5.61468 5.63315 5.64449 5.66882 5.67767 5.69787 5.72031 5.72728 5.73761 5.75416 5.75559 5.76529 5.78100 5.78993 5.82687 5.83355 5.85731 5.88699 5.90045 5.93956 5.95645 5.97041 6.10847 6.44325 6.45693 6.51581 6.52117 6.56381 6.58012 6.63849 6.64180 6.64381 6.65275 6.67823 6.71333 6.72834 6.74375 6.75979 6.78337 6.85713 6.89940 6.90661 6.93834 6.94085 6.95129 6.95634 6.97752 6.98953 6.99539 6.99752 7.00871 7.02025 7.03081 7.04301 7.04948 7.06168 7.09196 7.10511 7.11128 7.14234 7.15529 7.19371 7.23339 7.36659 7.37436 7.38413 7.45281 7.46233 7.65836 8.05649 8.07519 14.35957 14.36417 14.37783 14.37884 14.38081 14.38976 14.39030 14.39384 14.40168 14.40671 14.42389 14.43040 14.43337 14.43820 14.44071 14.45056 14.45383 14.45743 14.46236 14.46354 14.47558 14.48024 14.49189 14.51078 14.52495 14.53322 14.58695 14.66804 14.67115 14.67589 14.68269 14.68883 14.70200 14.70767 14.70905 14.77308 14.93197 15.04722 15.05401 15.06345 15.06505 15.07157 15.07718 15.07928 15.08979 16.01841 19.32532 19.35480 19.36536 19.37110 19.38245 19.39725 19.40537 19.41186 19.46729 19.49328 19.51687 19.56794 19.58488 19.62290 19.69641 50.00128 50.00995 50.01861 50.03579 50.04890 50.05661 50.07732 50.09488 50.13485 66.99226 67.06907 67.07566 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 1.250878 -0.491785 -0.478492 -0.408735 -1.271975 0.717667 0.751962 0.278716 0.407138 0.296566 -0.851781 0.386541 -0.979819 0.459476 0.438855 0.505779 -0.755260 0.324796 -0.736488 0.456938 -0.742310 0.441079 -0.705227 0.396893 0.290321 -0.745930 0.297125 0.462329 -0.754620 0.301027 0.458336 -0.00000 -4.8214 4.3755 -0.1173 6.5119 -68.0899 -80.8765 -91.1876 -4.8956 25.2184 5.8885 11.9615 -0.8252 -11.1363 -4.8956 25.2184 5.8885 -85.4526 61.0855 10.6429 -51.9256 19.8237 11.8995 6.2440 -19.7194 -13.5596 -11.3569 -2194.1837 -1353.7286 -589.0814 -90.3090 391.9564 -111.0448 29.2021 77.5502 9.9116 -784.4702 -500.6025 -335.7008 30.0242 83.9534 53.1029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-243 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF19water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0868379 RMSD=2.325e-09 Dipole=1.7056448,0.5472712,1.8316703 Quadrupole=-11.235107,7.7013652,3.5337417,-6.5961523,16.2678235,-7.1268938 PG=C01 [X(B1F3H18O9)] 0 -0.1963894326 -0.6522506897 -1.2158602286 0 -1.0784500257 -0.8842062602 -2.2880729601 0 0.9012360202 -1.5259178648 -1.2937450026 0 0.2604322377 0.6835500485 -1.2685676136 0 -0.9242292577 -0.9125607698 0.051984505 0 -1.7724308136 -0.3154766064 0.1727765283 0 -0.36470173 -0.8304532379 0.9211302488 0 -1.2817713446 3.2231845569 -0.1062508123 0 2.7336551616 0.536099076 0.8218943963 0 2.3850134538 -3.9612871274 0.4557850942 0 0.3271649029 -0.6741478701 2.2441851463 0 0.3140592228 0.2942221442 2.4002488198 0 -2.9382771394 0.5840899996 0.3111348038 0 -3.2936371757 0.6238884238 -0.6042125852 0 1.2809050993 -0.8798846484 2.115749495 0 -2.5208660086 1.4659193104 0.4687749817 0 2.4647925812 1.3868927928 0.4187280221 0 1.8193340449 1.1373747075 -0.2616902061 0 -1.6336897279 2.9457815233 0.748897085 0 -0.8443314665 2.6887193183 1.2758417516 0 2.7639254308 -3.202332466 -0.0056589067 0 2.0195683297 -2.8005463912 -0.4812397743 0 -3.5992867855 0.4527705107 -2.3807886982 0 -2.7404132281 0.0304248209 -2.5427923488 0 -3.5397055696 1.3118429504 -2.817682907 0 2.9957111214 -1.0617101953 1.6844708113 0 3.6538138276 -1.1782939364 2.3805813321 0 3.0257729878 -1.8743665412 1.1287270366 0 0.5351703448 2.0991166109 2.2256405513 0 0.8543904457 2.6439929267 2.9557464989 0 1.3039885417 1.9675653139 1.6197635786