Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 9Agua-BF3 CONF80 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2172,-1.3601,-1.1627;.9654,-.1652,-1.2568;-.3473,-1.6622,-2.3742;1.0506,-2.3694,-.6926;-.89,-1.182,-.1592;-1.7474,-.8186,-.5446;-.6888,-.7241,.7837;-1.4039,2.5228,-.544;.6358,2.4368,.1664;3.3199,-.6637,.968;-.5225,-.0664,1.9982;.2396,.5487,1.9669;-3.0076,-.1109,-1.1743;-2.8763,.854,-1.0636;-1.3187,.4891,2.167;-2.9708,-.2969,-2.1157;.1668,2.5529,-.6827;.4295,1.7754,-1.1901;-2.4023,2.4341,-.4638;-2.7829,3.2511,-.7921;3.3966,.2387,.586;3.1086,.1339,-.3257;2.9328,-2.2976,1.4305;3.5892,-2.9388,1.152;2.1628,-2.4644,.8707;-2.7296,1.485,2.1256;-3.5254,.9498,2.1157;-2.7027,1.9349,1.2613;1.5185,1.7208,1.5952;1.8698,2.2654,2.3024;2.2829,1.176,1.2409; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212078/Gau-31491.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212078/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF80/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF80 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 25 6 7 13 11 17 19 17 29 21 23 12 15 29 14 16 19 26 18 20 28 22 31 24 25 27 28 30 31 1.413 1.3702 1.3908 1.5048 1.9209 1.0078 1.0674 1.5766 1.3912 1.5772 1.0055 0.977 1.8258 0.983 1.7416 0.9799 0.9854 1.7741 0.98 0.9604 1.7554 1.7275 0.9648 0.9593 1.8208 0.9618 1.5962 0.959 0.9665 0.9591 0.9748 0.9592 1.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 13 8 8 9 8 8 8 14 14 20 10 10 22 10 10 24 4 15 15 27 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 9 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 25 6 7 7 29 12 15 15 14 16 16 19 9 18 18 14 20 28 20 28 28 22 31 31 24 25 25 23 27 28 28 12 30 31 30 31 31 110.2284 108.5947 109.5074 112.6876 108.216 107.5371 131.1439 114.4321 120.0816 110.0841 163.5179 111.2122 108.6284 106.2667 106.8444 105.9001 107.2306 163.9479 113.5394 107.5764 103.3328 108.6759 106.9487 105.2832 122.8619 91.8584 119.4927 104.1749 108.9756 104.1187 113.4557 100.6712 105.1676 157.5374 110.8639 105.357 105.7393 94.273 122.098 107.7492 118.9873 105.3311 106.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 11 19 21 5 5 17 21 11 11 19 21 6 7 8 10 12 15 28 31 6 7 8 10 12 15 28 31 13 11 19 23 29 26 26 29 13 11 19 23 29 26 26 29 3 8 1 1 1 6 1 1 3 8 1 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7126 176.0112 169.0912 172.0468 170.0662 166.2042 174.4936 186.2218 176.6141 179.97 179.23 172.3729 185.3626 180.0566 180.5151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 9 9 9 18 18 18 29 29 17 17 17 8 8 14 14 20 20 22 22 31 31 6 16 13 13 13 10 10 10 22 22 22 10 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 9 9 9 9 9 19 19 19 19 19 19 21 21 21 21 13 13 14 14 14 21 21 21 21 21 21 23 23 4 4 4 5 5 5 5 5 5 25 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 29 29 19 19 19 19 19 19 17 17 29 29 29 26 26 26 26 26 26 23 23 23 23 14 14 19 19 19 29 29 29 29 29 29 25 25 25 25 25 6 7 6 7 6 7 23 12 15 12 15 14 16 14 16 27 28 27 28 9 30 31 9 30 31 14 20 28 14 20 28 8 18 12 30 31 15 27 15 27 15 27 24 25 24 25 19 19 8 20 28 9 12 30 9 12 30 4 4 53.9118 176.327 -64.5004 88.8008 -45.5487 -31.3818 -165.7313 -153.3768 72.2736 -77.9377 24.3656 140.149 -110.6002 5.1833 -89.611 23.5457 46.5048 159.6614 60.5294 -51.4804 177.2031 65.1933 54.5581 -175.9957 -54.0514 -60.1638 69.2824 -168.7733 -103.639 121.9719 -7.1527 9.1801 -125.209 105.6663 94.9026 -21.3131 -56.3272 175.3186 51.2686 -35.744 -149.9316 73.1437 -41.0439 -156.8602 88.9523 76.9876 -33.148 -175.32 74.5443 -31.0546 -144.2327 68.2861 -165.9328 -38.5333 -126.3249 -28.0327 99.9578 -16.6074 81.6848 -150.3247 35.6808 -82.4019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1086.8286074998 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= 1.53D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00052 0.00132 0.00273 0.00325 0.00424 0.00511 0.00541 0.00589 0.00716 0.00924 0.01041 0.01283 0.01393 0.01583 0.01658 0.01740 0.01849 0.02102 0.02326 0.02527 0.02914 0.03350 0.03461 0.03592 0.03919 0.04213 0.04687 0.04931 0.05182 0.05236 0.05320 0.05578 0.05767 0.06046 0.06485 0.06649 0.06700 0.06751 0.07364 0.07560 0.07795 0.07877 0.08234 0.08603 0.09045 0.09314 0.09444 0.09942 0.10776 0.10805 0.11016 0.11670 0.11906 0.12392 0.12693 0.13599 0.14406 0.14871 0.17585 0.18008 0.19524 0.21720 0.22847 0.26420 0.32350 0.35144 0.41104 0.44485 0.45097 0.45609 0.46893 0.48787 0.48873 0.49988 0.50188 0.50561 0.51147 0.52322 0.54087 0.54449 0.55234 0.55493 0.55684 0.55709 0.55801 0.59763 -4.53295097e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.70765 2.60240 2.63849 2.84850 3.48438 1.90124 1.97743 3.02241 2.75312 3.05767 1.89558 1.84665 3.51869 1.85234 3.40322 1.85070 1.85603 3.40551 1.85331 1.82082 3.38118 3.34592 1.83363 1.81824 3.46528 1.82857 3.09894 1.81692 1.83550 1.81729 1.84700 1.81760 1.89169 1.92584 1.89652 1.89571 1.98318 1.87166 1.88882 2.34643 1.95930 2.09376 1.91947 2.81538 1.99764 1.90031 1.85852 1.92172 1.88202 1.87399 2.81875 2.05723 1.95191 1.81371 1.82928 1.86901 1.80256 2.17858 1.61059 2.12452 1.80876 1.98501 1.81595 2.18103 1.77908 1.85368 2.81438 2.10308 1.90511 1.86239 1.54174 2.18883 1.81492 2.15504 1.83605 1.87448 3.08933 3.08627 3.02352 2.83858 2.95739 2.96758 2.88316 2.95277 3.21971 3.04334 3.11699 3.14851 3.01146 3.24500 3.02643 3.20580 0.76719 2.91826 -1.28827 1.55427 -0.74012 -0.52700 -2.82139 -2.67293 1.31587 -0.64356 0.38189 2.44428 -1.91667 0.14571 -1.63280 0.38671 0.71203 2.73154 1.29054 -0.82465 -2.88853 1.27946 0.95985 -3.03343 -0.83832 -1.07126 1.21865 -2.86943 -1.95891 1.98127 -0.30596 0.10807 -2.23493 1.76103 1.85403 -0.31662 -1.01652 2.97985 0.82044 -0.58219 -2.83148 1.25193 -0.99737 -2.65580 1.37809 1.70426 -0.32386 -2.71548 1.53959 -0.41144 -2.45596 1.05707 -3.06801 -0.76465 -2.26559 -0.69606 1.66095 -0.34711 1.22242 -2.70375 0.07599 -2.23090 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 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0.00016 -0.00033 -0.00033 0.00019 0.00021 0.00019 0.00008 0.00006 0.00005 0.00005 0.00003 0.00002 0.00039 0.00041 2.70764 2.60240 2.63847 2.84856 3.48465 1.90124 1.97745 3.02245 2.75305 3.05777 1.89557 1.84665 3.51861 1.85233 3.40334 1.85069 1.85603 3.40550 1.85331 1.82082 3.38122 3.34591 1.83364 1.81824 3.46532 1.82857 3.09907 1.81692 1.83549 1.81730 1.84700 1.81760 1.89167 1.92584 1.89652 1.89572 1.98319 1.87164 1.88882 2.34634 1.95925 2.09382 1.91944 2.81544 1.99767 1.90032 1.85852 1.92171 1.88204 1.87397 2.81870 2.05722 1.95188 1.81370 1.82930 1.86900 1.80258 2.17858 1.61050 2.12456 1.80877 1.98501 1.81595 2.18101 1.77908 1.85366 2.81424 2.10310 1.90500 1.86237 1.54174 2.18881 1.81494 2.15503 1.83606 1.87448 3.08931 3.08626 3.02350 2.83858 2.95739 2.96754 2.88314 2.95259 3.21975 3.04334 3.11707 3.14860 3.01130 3.24467 3.02636 3.20574 0.76777 2.91885 -1.28771 1.55437 -0.73998 -0.52690 -2.82125 -2.67283 1.31601 -0.64454 0.38159 2.44401 -1.91692 0.14551 -1.63265 0.38683 0.71218 2.73166 1.29031 -0.82475 -2.88865 1.27947 0.95983 -3.03352 -0.83834 -1.07125 1.21858 -2.86942 -1.95891 1.98128 -0.30604 0.10805 -2.23494 1.76092 1.85400 -0.31661 -1.01644 2.97996 0.82054 -0.58198 -2.83120 1.25215 -0.99707 -2.65562 1.37834 1.70441 -0.32370 -2.71533 1.53975 -0.41177 -2.45630 1.05726 -3.06779 -0.76446 -2.26551 -0.69600 1.66100 -0.34705 1.22245 -2.70373 0.07637 -2.23049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000749 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.222678e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 25 6 7 13 11 17 19 17 29 21 23 12 15 29 14 16 19 26 18 20 28 22 31 24 25 27 28 30 31 1.4328 1.3771 1.3962 1.5074 1.8439 1.0061 1.0464 1.5994 1.4569 1.6181 1.0031 0.9772 1.862 0.9802 1.8009 0.9793 0.9822 1.8021 0.9807 0.9635 1.7892 1.7706 0.9703 0.9622 1.8337 0.9676 1.6399 0.9615 0.9713 0.9617 0.9774 0.9618 1.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 13 8 8 9 8 8 8 14 14 20 10 10 22 10 10 24 4 15 15 27 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 9 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 25 6 7 7 29 12 15 15 14 16 16 19 9 18 18 14 20 28 20 28 28 22 31 31 24 25 25 23 27 28 28 12 30 31 30 31 31 110.3426 108.6625 108.616 113.6277 107.2382 108.2216 134.4406 112.2595 119.9635 109.9777 161.3092 114.4561 108.8798 106.4851 110.1062 107.832 107.3715 161.5025 117.8707 111.8361 103.9177 104.81 107.0861 103.279 124.8233 92.2802 121.7258 103.6341 113.7329 104.0463 124.9636 101.9339 106.2081 161.2523 120.4974 109.1547 106.7069 88.3354 125.4108 103.9874 123.4748 105.1977 107.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 21 11 11 19 21 5 5 17 21 11 11 19 6 7 8 10 12 15 28 31 6 7 8 10 12 15 28 13 11 19 23 29 26 26 29 13 11 19 23 29 26 26 3 8 1 1 1 6 1 1 3 8 1 1 1 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.83 173.2349 162.6386 169.4462 170.0299 165.1928 169.1812 184.4759 174.3707 178.5905 180.3963 172.5441 185.9247 173.4014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 9 9 9 18 18 18 29 29 17 17 17 8 8 14 14 20 20 22 22 31 31 6 16 13 13 13 10 10 10 22 22 22 10 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 9 9 9 9 9 19 19 19 19 19 19 21 21 21 21 13 13 14 14 14 21 21 21 21 21 21 23 4 4 4 5 5 5 5 5 5 25 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 29 29 19 19 19 19 19 19 17 17 29 29 29 26 26 26 26 26 26 23 23 23 23 14 14 19 19 19 29 29 29 29 29 29 25 25 25 25 6 7 6 7 6 7 23 12 15 12 15 14 16 14 16 27 28 27 28 9 30 31 9 30 31 14 20 28 14 20 28 8 18 12 30 31 15 27 15 27 15 27 24 25 24 25 19 19 8 20 28 9 12 30 9 12 30 4 43.9569 167.2042 -73.8127 89.0533 -42.4057 -30.1951 -161.654 -153.1474 75.3937 -36.8731 21.8806 140.0468 -109.8174 8.3488 -93.5524 22.1566 40.7965 156.5055 73.9427 -47.2489 -165.5008 73.3076 54.9952 -173.8029 -48.0324 -61.3787 69.8233 -164.4062 -112.2375 113.5183 -17.5303 6.1922 -128.052 100.8994 106.2283 -18.1412 -58.2424 170.733 47.0078 -33.357 -162.2321 71.7302 -57.1449 -152.1663 78.9586 97.6469 -18.5557 -155.5855 88.2119 -23.5739 -140.7164 60.5657 -175.7839 -43.8113 -129.8086 -39.8814 95.1655 -19.8877 70.0395 -154.9136 4.3536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0331303389 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:.2172,-1.3601,-1.1627;.9654,-.1652,-1.2568;-.3473,-1.6622,-2.3742;1.0506,-2.3694,-.6926;-.89,-1.182,-.1592;-1.7474,-.8186,-.5446;-.6888,-.7241,.7837;-1.4039,2.5228,-.544;.6358,2.4368,.1664;3.3199,-.6637,.968;-.5225,-.0664,1.9982;.2396,.5487,1.9669;-3.0076,-.1109,-1.1743;-2.8763,.854,-1.0636;-1.3187,.4891,2.167;-2.9708,-.2969,-2.1157;.1668,2.5529,-.6827;.4295,1.7755,-1.1901;-2.4023,2.4341,-.4638;-2.7829,3.2511,-.7921;3.3966,.2387,.586;3.1086,.1339,-.3257;2.9328,-2.2976,1.4305;3.5892,-2.9388,1.152;2.1628,-2.4644,.8707;-2.7296,1.4851,2.1256;-3.5254,.9498,2.1157;-2.7028,1.9349,1.2613;1.5185,1.7208,1.5952;1.8698,2.2654,2.3024;2.2829,1.176,1.2409; 0.000000 1.412957 0.000000 1.370189 2.283127 0.000000 1.390773 2.276824 2.298193 0.000000 1.504842 2.383495 2.330467 2.336681 0.000000 2.129521 2.879857 2.453443 3.202406 1.007828 0.000000 2.239192 2.685601 3.311919 2.812840 1.067360 1.701110 0.000000 4.252919 3.653362 4.688257 5.475382 3.760009 3.358992 3.579979 0.000000 4.044500 2.984016 4.921620 4.899909 3.940779 4.096674 3.482355 2.161629 0.000000 3.827758 3.277449 5.061129 3.288871 4.388851 5.290462 4.013381 5.895280 4.178507 0.000000 3.494657 3.580344 4.657813 3.875469 2.456480 2.920957 1.391165 3.734103 3.311062 4.022703 0.000000 3.665869 3.380608 4.906865 4.030614 2.965097 3.482146 1.970280 3.592083 2.638874 3.457665 0.979894 0.000000 3.458315 3.974270 3.305098 4.669234 2.581109 1.576584 3.096211 3.147247 4.643555 6.703147 4.030206 4.565838 0.000000 3.805473 3.979332 3.800612 5.093939 2.984765 2.083623 3.269256 2.285350 4.043930 6.695061 3.970189 4.357366 0.980014 0.000000 4.106770 4.167436 5.117985 4.686361 2.896156 3.040783 1.944762 3.390036 3.408202 4.927788 0.985388 1.572296 3.791616 3.604991 0.000000 3.493090 4.030982 2.968776 4.742556 2.990188 2.058519 3.714372 3.588263 5.068374 7.015436 4.792895 5.262108 0.960355 1.562142 4.657106 0.000000 3.942644 2.890574 4.570801 5.001007 3.916708 3.879504 3.690701 1.577163 0.976959 4.797234 3.810960 3.323067 4.173073 3.506035 3.819272 4.474291 0.000000 3.142829 2.014402 3.717877 4.220533 3.398579 3.447422 3.375538 2.082626 1.523172 4.354486 3.803184 3.392310 3.920733 3.434165 3.997607 4.088152 0.964816 0.000000 4.663285 4.327472 4.965118 5.920172 3.931458 3.318992 3.803483 1.005531 3.102812 6.662597 3.980900 4.055008 2.710752 1.755370 3.446441 3.241961 2.581206 2.996754 0.000000 5.513733 5.092868 5.707534 6.804100 4.861757 4.206726 4.761384 1.579130 3.642741 7.461109 4.888887 4.904208 3.391132 2.414308 4.304491 3.791523 3.033220 3.557457 0.959262 0.000000 3.965264 3.077313 5.137412 3.733790 4.577001 5.371894 4.202039 5.435007 3.553824 0.982989 4.176997 3.459697 6.650971 6.515364 4.979638 6.937601 4.170953 3.784206 6.288864 7.011466 0.000000 3.360506 2.355778 4.400603 3.261360 4.212838 4.953382 4.048136 5.110542 3.414717 1.534423 4.315769 3.695804 6.179678 6.073115 5.093218 6.352079 3.825362 3.258812 5.973336 6.681695 0.961835 0.000000 3.870230 3.954651 5.063447 2.838280 4.287830 5.290808 4.001318 6.778041 5.411863 1.741583 4.152097 3.954995 6.845105 7.063936 5.136500 7.171562 5.970234 5.451971 7.378411 8.270296 2.713137 3.004503 0.000000 4.384216 4.514383 5.436902 3.189326 4.986894 5.987767 4.831427 7.591925 6.212189 2.298354 5.086634 4.903739 7.545036 7.816522 6.072011 7.790510 6.725947 6.139549 8.208422 9.093934 3.233304 3.443246 0.959014 0.000000 3.023214 3.353533 4.180083 1.920940 3.467660 4.472267 3.341873 6.292454 5.181644 2.142599 3.772666 3.738855 6.037736 6.336093 4.746038 6.322231 5.618772 5.022728 6.827647 7.739027 2.985028 3.012794 0.966545 1.529368 0.000000 5.252763 5.274179 5.985697 6.090060 3.964590 3.660809 3.293289 3.156109 4.008751 6.523271 2.700788 3.117417 3.676102 3.254392 1.727453 4.606795 4.173272 4.588898 2.777175 3.411001 6.438494 6.474491 6.845008 7.774725 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6.740728 0.000000 5.770073 5.976962 6.328386 6.628335 4.371320 3.950996 3.840132 3.802558 4.859489 7.391314 3.346934 3.930438 3.831814 3.531800 2.405833 4.781984 4.893184 5.250987 3.293222 3.892967 7.226303 7.053578 7.663241 8.573396 7.254205 0.961671 0.000000 5.113529 5.025504 5.632102 6.165957 3.950173 3.462683 3.474903 2.283384 3.592858 6.738957 3.141042 3.460829 3.229246 2.612490 2.286024 4.098614 3.490475 3.961331 1.833748 2.478715 6.397396 6.137883 7.318376 8.258301 6.906375 0.977390 1.555800 0.000000 4.502825 3.611609 5.693858 4.903996 4.282956 4.760071 3.487141 3.887284 1.862008 3.160017 2.765785 1.802116 5.748732 5.405558 3.185138 6.306945 2.805212 3.003673 4.694583 5.328201 2.628700 2.952786 4.455307 5.356992 4.583742 4.374378 5.282668 4.441070 0.000000 5.452366 4.543454 6.653612 5.780990 5.201854 5.670055 4.353023 4.550301 2.543159 3.668145 3.438586 2.466748 6.612085 6.214372 3.761570 7.203099 3.519395 3.849580 5.332006 5.880959 3.149544 3.656950 4.998657 5.852954 5.270115 4.824851 5.736794 4.964216 0.961831 0.000000 4.178410 3.215936 5.408733 4.385651 4.262368 4.879403 3.595215 4.425833 2.317372 2.223502 3.163722 2.279371 6.017082 5.783988 3.795037 6.471035 3.131365 3.047551 5.288322 5.952446 1.639886 2.096619 3.697293 4.551558 3.898064 5.154011 6.028283 5.193288 1.001039 1.582099 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:-.9092,1.6204,-.1339;-.9372,.6252,-1.1644;-.504,2.8316,-.6491;-2.1629,1.6642,.4791;.1077,1.2126,.9013;1.0278,1.5603,.6894;.1654,.2153,1.2128;2.5908,-.6148,-1.3054;.7273,-1.8675,-1.4022;-3.2266,-1.3742,-.2666;.4044,-1.1453,1.6756;.082,-1.8426,1.0682;2.4619,2.0828,.2118;2.928,1.3792,-.2877;1.3722,-1.2835,1.7699;2.3211,2.8197,-.3929;1.1538,-1.1146,-1.8562;.4874,-.4104,-1.817;3.4199,-.2321,-.8904;4.1431,-.3916,-1.5047;-2.6762,-1.6666,-1.0232;-2.3229,-.84,-1.3812;-3.879,-.4284,1.1201;-4.7957,-.1554,1.2182;-3.3567,.389,1.0692;3.1394,-1.3098,1.6633;3.6752,-.8706,2.3302;3.4139,-.9466,.7984;-.4347,-2.853,-.3317;-.4868,-3.8129,-.3026;-1.3419,-2.5114,-.5812; 0.5610842 0.3777771 0.2991249 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= 1.47D-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 1.31963175e+00 -7.45554212e-01 -3.22167344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001987104 -0.001368278 0.001781345 0.004250376 0.009793713 0.001552902 -0.005856827 -0.001006235 -0.006255902 0.005833613 -0.005796045 0.005401446 -0.002205243 -0.000007298 0.001747331 0.003314755 -0.000993547 0.000608150 -0.000019393 -0.001599111 -0.004313761 0.000741509 0.001236676 -0.000620227 0.001681175 -0.000296976 0.001858846 0.000746537 -0.001231019 0.000565971 0.000560136 -0.000169279 0.002539148 0.000831125 0.001325549 0.000525127 -0.001034682 -0.001160663 0.001734138 -0.000390983 0.002191643 -0.000422791 0.000299042 0.000403597 0.000665864 -0.000797378 -0.000521717 -0.003464679 -0.000969563 0.001678428 0.000182232 0.002151303 -0.004594359 -0.002258976 -0.001528845 -0.001922069 0.001759691 -0.001336281 0.002763347 -0.001106052 0.000734887 0.001503404 0.001561741 -0.001538889 -0.000690388 -0.004284805 0.000797152 0.003132303 0.002462878 0.002189063 -0.003190954 -0.000212992 -0.004045252 -0.001586825 -0.003928606 0.002459284 -0.000394220 0.002403287 -0.003826953 -0.001127179 0.000623902 -0.000811832 0.001419552 -0.003080310 -0.002898071 0.000014070 -0.000726965 0.001234968 0.001953068 0.002372618 0.001422371 0.000240812 0.000329447 0.009793713 0.002523444 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99243323622 -1012.99243345306 -0.000000216847 -1012.99243345284 0.000000000227 -1012.99243345594 -0.000000003104 -1012.99243345605 -0.000000000109 -1012.99243346 5 1.009882301841e+03 -4.568971238977e+03 1.462665615315e+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) PT28076.200S Fri Sep 30 00:08:01 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 0.994040 -0.440416 -0.376002 -0.404657 -0.923387 0.541999 0.516437 0.405394 0.350804 0.410215 -0.711595 0.379465 -0.677646 0.406065 0.426687 0.287634 -0.547231 0.258149 -0.769443 0.308398 -0.644832 0.273408 -0.602307 0.274916 0.312777 -0.620684 0.257601 0.365013 -0.803168 0.309110 0.443253 -0.00000 -24.65879 -24.65207 -24.64292 -19.17028 -19.15954 -19.15627 -19.14705 -19.14535 -19.13791 -19.13730 -19.13409 -19.12649 -6.87321 -1.20987 -1.16775 -1.16410 -1.07286 -1.05365 -1.04372 -1.03891 -1.03464 -1.02946 -1.02185 -1.01834 -1.01024 -0.60132 -0.59442 -0.58108 -0.56748 -0.56452 -0.55890 -0.55694 -0.55405 -0.54779 -0.53914 -0.52621 -0.51324 -0.50143 -0.45937 -0.45407 -0.44757 -0.43327 -0.42636 -0.42081 -0.41620 -0.41050 -0.40414 -0.39924 -0.39381 -0.38914 -0.37783 -0.37728 -0.37230 -0.35900 -0.34998 -0.34656 -0.34326 -0.33743 -0.33098 -0.33011 -0.32462 -0.01958 0.00310 0.01800 0.02411 0.02968 0.04720 0.06050 0.06771 0.07890 0.09189 0.10021 0.10177 0.10951 0.11875 0.12113 0.12675 0.12768 0.13724 0.14173 0.15113 0.15258 0.16359 0.16986 0.17130 0.17563 0.18075 0.18704 0.18903 0.19460 0.20440 0.20811 0.21453 0.21771 0.22467 0.22738 0.23271 0.24029 0.24093 0.25014 0.25366 0.25754 0.26254 0.26445 0.26818 0.27247 0.27453 0.28434 0.29062 0.29411 0.29768 0.30474 0.31231 0.31316 0.31744 0.32550 0.32790 0.34144 0.35279 0.35676 0.36173 0.37275 0.37721 0.39437 0.40190 0.40997 0.41464 0.42935 0.44729 0.45331 0.47074 0.48020 0.48747 0.49194 0.50805 0.52043 0.52346 0.53132 0.53736 0.54347 0.55283 0.56382 0.56587 0.57562 0.57832 0.58962 0.59766 0.60383 0.61150 0.62467 0.63611 0.64512 0.66686 0.67315 0.68352 0.71541 0.76540 0.92297 0.92793 0.93735 0.95393 0.95905 0.96386 0.97961 0.98869 0.99268 1.00373 1.01030 1.01779 1.02058 1.02986 1.03790 1.04475 1.05108 1.05841 1.06225 1.06864 1.07497 1.07878 1.09864 1.10036 1.10386 1.11094 1.11711 1.16452 1.17715 1.22806 1.24910 1.25436 1.26708 1.27803 1.28552 1.29134 1.29999 1.30865 1.31208 1.31781 1.33063 1.33467 1.34086 1.34596 1.35840 1.36892 1.37944 1.38912 1.39714 1.40441 1.41601 1.41858 1.43717 1.44403 1.44899 1.45967 1.46789 1.49397 1.49679 1.50325 1.51214 1.51767 1.52801 1.55219 1.56493 1.57403 1.57918 1.58600 1.60614 1.62187 1.63225 1.64288 1.66926 1.68582 1.69327 1.69943 1.71356 1.73061 1.73393 1.76536 1.80099 1.80834 1.82323 1.87483 1.90040 1.96908 1.99370 2.00367 2.01050 2.01438 2.02525 2.05208 2.08934 2.10082 2.12885 2.18702 2.21155 2.22031 2.24138 2.26675 2.27953 2.29665 2.30006 2.33249 2.34743 2.35746 2.36635 2.39004 2.39970 2.41071 2.47528 2.48478 2.51514 2.52480 2.57876 2.59920 2.63471 2.64889 2.65760 2.68587 2.70099 2.71921 2.72962 2.78783 2.80077 2.82906 2.87127 2.90640 3.05033 3.06420 3.08835 3.09393 3.09979 3.11080 3.12408 3.13503 3.13988 3.14872 3.15007 3.15609 3.17041 3.18042 3.19419 3.21815 3.23152 3.26684 3.28886 3.29237 3.30082 3.30483 3.30979 3.31279 3.35063 3.36768 3.45853 3.65794 3.65970 3.67532 3.68938 3.70649 3.70809 3.73929 3.74362 3.77866 3.78418 3.80345 3.80956 3.82108 3.82581 3.83877 3.87222 3.87911 3.88674 3.89429 3.89842 3.90237 3.91757 3.92370 3.93632 3.93777 3.95688 3.98191 4.08152 4.24400 4.25871 4.38726 4.64983 4.66431 4.96050 4.96803 4.97282 4.99139 5.00008 5.00369 5.01455 5.06814 5.07543 5.34546 5.36220 5.37367 5.37907 5.38822 5.40670 5.46144 5.48058 5.54765 5.62413 5.63892 5.64475 5.64959 5.65821 5.66587 5.67843 5.71519 5.80222 6.32399 6.33908 6.37943 6.40825 6.41384 6.45998 6.52077 6.65159 6.67015 14.55852 49.85843 49.86769 49.87239 49.89632 49.90267 49.91528 49.92052 49.94096 49.96103 66.83306 66.84353 66.84676 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 1.020729 -0.460231 -0.378981 -0.386794 -0.918732 0.540139 0.531053 0.384414 0.348213 0.383795 -0.696073 0.372613 -0.667320 0.394378 0.401790 0.287438 -0.551382 0.255613 -0.737046 0.307112 -0.622931 0.275691 -0.612125 0.281801 0.306089 -0.638300 0.266121 0.365489 -0.782502 0.315658 0.414279 -0.00000 1.44769498e+00 -6.66569656e-01 -1.52758167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6797 -1.6943 -0.3883 4.0696 -57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791 17.5404 -6.8522 -10.6882 2.8599 -5.8765 -0.1791 7.2381 -47.5469 4.4271 8.9256 21.1447 7.6687 25.7129 14.0270 -8.3401 -3.8964 -1624.3726 -1174.6046 -686.2543 -83.8602 -177.4839 86.5799 3.8002 44.2075 -14.0714 -691.5999 -417.5667 -377.4871 -12.2323 -50.9807 -21.6673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9924335 7.89E-9 4.159E-6 6.2147593,0.0641325,-6.2788918,-9.289032,5.0704789,-1.4788092 C01 [X(B1F3H18O9)] -0.927813 1.2682493 0.3068839 0.000009469 0.000013506 0.000003566 -0.000004893 -0.000007428 -0.000003640 -0.000003002 -0.000000475 -0.000004920 0.000002486 0.000003378 -0.000003637 -0.000003950 -0.000008650 0.000006991 0.000001118 0.000000210 -0.000002795 0.000001894 0.000005011 0.000006727 0.000003697 0.000002426 0.000000929 -0.000003801 -0.000002033 0.000007406 0.000000366 0.000004670 0.000000295 -0.000004323 -0.000001523 -0.000005314 -0.000002989 -0.000002026 -0.000000712 0.000000546 -0.000001493 0.000001812 -0.000002864 0.000002412 -0.000001709 0.000006665 0.000005641 -0.000002971 0.000001449 -0.000000102 0.000001294 0.000004798 -0.000001879 -0.000007108 -0.000000935 -0.000002913 -0.000000680 -0.000006158 -0.000003070 0.000002851 0.000004369 0.000000161 -0.000003350 0.000001383 -0.000001838 -0.000001488 -0.000000133 -0.000000431 0.000002224 0.000001484 0.000003218 -0.000005823 -0.000002118 0.000000393 0.000001391 -0.000001075 -0.000007720 0.000009813 -0.000010027 -0.000003197 0.000002188 0.000000824 0.000005036 0.000000176 0.000005483 -0.000006014 -0.000000214 0.000004187 -0.000000202 -0.000000063 -0.000001892 0.000000548 -0.000002404 -0.000002057 0.000004382 -0.000000835 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:.2356,-1.4001,-1.1322;1.0111,-.198,-1.2135;-.3694,-1.6622,-2.3413;1.0597,-2.4338,-.6831;-.8614,-1.1975,-.1185;-1.6955,-.8149,-.5309;-.6546,-.7125,.7854;-1.4786,2.5176,-.5565;.6097,2.3895,.2646;3.3717,-.6419,.8542;-.523,.0117,2.0427;.2356,.6301,2.0769;-2.9341,-.1225,-1.2688;-2.8841,.8519,-1.169;-1.3304,.553,2.1836;-2.8647,-.3193,-2.2095;.1344,2.3943,-.5893;.4252,1.5764,-1.0229;-2.4804,2.4737,-.5301;-2.8093,3.3034,-.8896;3.292,.2623,.4843;2.8161,.1274,-.3474;3.062,-2.3721,1.2461;3.7045,-3.0815,1.1539;2.3321,-2.5873,.6425;-2.7854,1.5568,2.0829;-3.6517,1.18,2.2627;-2.8343,1.9626,1.1951;1.5694,1.7959,1.7456;1.9602,2.3603,2.4193;2.3069,1.2457,1.3514; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 9Agua-BF3 CONF80 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2356,-1.4001,-1.1322;1.0111,-.198,-1.2135;-.3694,-1.6622,-2.3413;1.0597,-2.4338,-.6831;-.8614,-1.1975,-.1185;-1.6955,-.8149,-.5309;-.6546,-.7125,.7854;-1.4786,2.5176,-.5565;.6097,2.3895,.2646;3.3717,-.6419,.8542;-.523,.0117,2.0427;.2356,.6301,2.0769;-2.9341,-.1225,-1.2688;-2.8841,.8519,-1.169;-1.3304,.553,2.1836;-2.8647,-.3193,-2.2095;.1344,2.3943,-.5893;.4252,1.5764,-1.0229;-2.4804,2.4737,-.5301;-2.8093,3.3034,-.8896;3.292,.2623,.4843;2.8161,.1274,-.3474;3.062,-2.3721,1.2461;3.7045,-3.0815,1.1539;2.3321,-2.5873,.6425;-2.7854,1.5568,2.0829;-3.6517,1.18,2.2627;-2.8343,1.9626,1.1951;1.5694,1.7959,1.7456;1.9602,2.3603,2.4193;2.3069,1.2457,1.3514; Optimization 9Agua-BF3 CONF80 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 17 19 19 21 21 23 23 26 26 29 29 2 3 4 5 25 6 7 13 11 17 19 17 29 21 23 12 15 29 14 16 19 26 18 20 28 22 31 24 25 27 28 30 31 1.4328 1.3771 1.3962 1.5074 1.8439 1.0061 1.0464 1.5994 1.4569 1.6181 1.0031 0.9772 1.862 0.9802 1.8009 0.9793 0.9822 1.8021 0.9807 0.9635 1.7892 1.7706 0.9703 0.9622 1.8337 0.9676 1.6399 0.9615 0.9713 0.9617 0.9774 0.9618 1.001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 17 7 7 12 6 6 14 13 8 8 9 8 8 8 14 14 20 10 10 22 10 10 24 4 15 15 27 9 9 9 12 12 30 1 1 1 1 1 1 4 5 5 5 9 11 11 11 13 13 13 14 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 25 6 7 7 29 12 15 15 14 16 16 19 9 18 18 14 20 28 20 28 28 22 31 31 24 25 25 23 27 28 28 12 30 31 30 31 31 110.3426 108.6625 108.616 113.6277 107.2382 108.2216 134.4406 112.2595 119.9635 109.9777 161.3092 114.4561 108.8798 106.4851 110.1062 107.832 107.3715 161.5025 117.8707 111.8361 103.9177 104.81 107.0861 103.279 124.8233 92.2802 121.7258 103.6341 113.7329 104.0463 124.9636 101.9339 106.2081 161.2523 120.4974 109.1547 106.7069 88.3354 125.4108 103.9874 123.4748 105.1977 107.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 11 19 21 5 5 17 21 11 11 19 21 6 7 8 10 12 15 28 31 6 7 8 10 12 15 28 31 13 11 19 23 29 26 26 29 13 11 19 23 29 26 26 29 3 8 1 1 1 6 1 1 3 8 1 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.83 173.2349 162.6386 169.4462 170.0299 165.1928 169.1812 184.4759 174.3707 178.5905 180.3963 172.5441 185.9247 173.4014 183.6791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 12 12 7 7 7 15 15 15 9 9 9 18 18 18 29 29 17 17 17 8 8 14 14 20 20 22 22 31 31 6 16 13 13 13 10 10 10 22 22 22 10 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 9 9 9 9 9 19 19 19 19 19 19 21 21 21 21 13 13 14 14 14 21 21 21 21 21 21 23 23 4 4 4 5 5 5 5 5 5 25 11 11 11 11 13 13 13 13 26 26 26 26 29 29 29 29 29 29 19 19 19 19 19 19 17 17 29 29 29 26 26 26 26 26 26 23 23 23 23 14 14 19 19 19 29 29 29 29 29 29 25 25 25 25 25 6 7 6 7 6 7 23 12 15 12 15 14 16 14 16 27 28 27 28 9 30 31 9 30 31 14 20 28 14 20 28 8 18 12 30 31 15 27 15 27 15 27 24 25 24 25 19 19 8 20 28 9 12 30 9 12 30 4 4 43.9569 167.2042 -73.8127 89.0533 -42.4057 -30.1951 -161.654 -153.1474 75.3937 -36.8731 21.8806 140.0468 -109.8174 8.3488 -93.5524 22.1566 40.7965 156.5055 73.9427 -47.2489 -165.5008 73.3076 54.9952 -173.8029 -48.0324 -61.3787 69.8233 -164.4062 -112.2375 113.5183 -17.5303 6.1922 -128.052 100.8994 106.2283 -18.1412 -58.2424 170.733 47.0078 -33.357 -162.2321 71.7302 -57.1449 -152.1663 78.9586 97.6469 -18.5557 -155.5855 88.2119 -23.5739 -140.7164 60.5657 -175.7839 -43.8113 -129.8086 -39.8814 95.1655 -19.8877 70.0395 -154.9136 4.3536 -127.8212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00039 0.00050 0.00066 0.00070 0.00152 0.00196 0.00208 0.00298 0.00324 0.00346 0.00398 0.00441 0.00475 0.00511 0.00629 0.00655 0.00785 0.00834 0.00863 0.00899 0.00931 0.00976 0.01108 0.01173 0.01225 0.01303 0.01386 0.01508 0.01552 0.01611 0.01649 0.01700 0.01766 0.01845 0.01924 0.02100 0.02179 0.02257 0.02427 0.02594 0.02652 0.02750 0.02845 0.03026 0.03060 0.03336 0.03932 0.04793 0.05066 0.05248 0.05547 0.05944 0.06159 0.06619 0.06917 0.07220 0.07465 0.08273 0.09105 0.10183 0.13288 0.14075 0.18517 0.20490 0.25240 0.27658 0.29932 0.32211 0.38611 0.39274 0.40665 0.40939 0.44689 0.45175 0.46002 0.46823 0.47328 0.47988 0.50092 0.50359 0.51677 0.53467 0.53978 0.54103 0.54128 0.54239 Angle between quadratic step and forces= 73.02 degrees. 1 2 0.00056705 0.00000045 0.00000056 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.70765 2.60240 2.63849 2.84850 3.48438 1.90124 1.97743 3.02241 2.75312 3.05767 1.89558 1.84665 3.51869 1.85234 3.40322 1.85070 1.85603 3.40551 1.85331 1.82082 3.38118 3.34592 1.83363 1.81824 3.46528 1.82857 3.09894 1.81692 1.83550 1.81729 1.84700 1.81760 1.89169 1.92584 1.89652 1.89571 1.98318 1.87166 1.88882 2.34643 1.95930 2.09376 1.91947 2.81538 1.99764 1.90031 1.85852 1.92172 1.88202 1.87399 2.81875 2.05723 1.95191 1.81371 1.82928 1.86901 1.80256 2.17858 1.61059 2.12452 1.80876 1.98501 1.81595 2.18103 1.77908 1.85368 2.81438 2.10308 1.90511 1.86239 1.54174 2.18883 1.81492 2.15504 1.83605 1.87448 3.08933 3.08627 3.02352 2.83858 2.95739 2.96758 2.88316 2.95277 3.21971 3.04334 3.11699 3.14851 3.01146 3.24500 3.02643 3.20580 0.76719 2.91826 -1.28827 1.55427 -0.74012 -0.52700 -2.82139 -2.67293 1.31587 -0.64356 0.38189 2.44428 -1.91667 0.14571 -1.63280 0.38671 0.71203 2.73154 1.29054 -0.82465 -2.88853 1.27946 0.95985 -3.03343 -0.83832 -1.07126 1.21865 -2.86943 -1.95891 1.98127 -0.30596 0.10807 -2.23493 1.76103 1.85403 -0.31662 -1.01652 2.97985 0.82044 -0.58219 -2.83148 1.25193 -0.99737 -2.65580 1.37809 1.70426 -0.32386 -2.71548 1.53959 -0.41144 -2.45596 1.05707 -3.06801 -0.76465 -2.26559 -0.69606 1.66095 -0.34711 1.22242 -2.70375 0.07599 -2.23090 -0.00001 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00002 0.00005 0.00051 0.00001 0.00005 0.00001 -0.00016 -0.00010 0.00003 0.00001 -0.00024 -0.00002 0.00016 -0.00001 -0.00000 0.00008 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00008 -0.00000 0.00006 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00005 0.00002 -0.00019 -0.00018 0.00007 -0.00012 0.00014 0.00007 0.00019 0.00002 0.00002 -0.00033 -0.00002 -0.00005 -0.00020 -0.00008 0.00001 0.00001 -0.00008 0.00007 -0.00012 0.00003 0.00012 0.00002 -0.00018 0.00009 0.00034 0.00030 0.00001 -0.00086 0.00058 -0.00031 0.00005 -0.00014 -0.00007 0.00002 0.00019 -0.00007 0.00004 -0.00019 0.00001 0.00010 0.00004 -0.00009 0.00005 0.00016 -0.00011 0.00011 -0.00011 0.00009 0.00021 -0.00007 -0.00008 -0.00016 -0.00026 0.00198 0.00194 0.00190 0.00008 0.00039 0.00010 0.00041 0.00011 0.00042 -0.00266 -0.00058 -0.00037 -0.00025 -0.00004 -0.00001 -0.00025 -0.00023 -0.00047 0.00030 0.00009 0.00051 0.00030 0.00015 0.00001 0.00017 -0.00009 -0.00024 -0.00007 0.00006 0.00029 0.00014 -0.00009 0.00013 -0.00002 0.00057 0.00080 -0.00077 -0.00086 -0.00087 0.00002 -0.00061 0.00005 -0.00059 0.00004 -0.00060 0.00106 0.00050 0.00114 0.00058 0.00039 0.00079 -0.00025 -0.00046 -0.00034 0.00025 0.00010 0.00023 0.00023 0.00008 0.00021 0.00062 0.00005 -0.00006 0.00005 -0.00002 0.00005 0.00051 0.00001 0.00005 0.00001 -0.00016 -0.00010 0.00003 0.00001 -0.00024 -0.00002 0.00016 -0.00001 -0.00000 0.00008 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 -0.00008 -0.00000 0.00006 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00005 0.00002 -0.00019 -0.00018 0.00007 -0.00012 0.00014 0.00007 0.00019 0.00002 0.00002 -0.00033 -0.00002 -0.00005 -0.00020 -0.00008 0.00001 0.00001 -0.00008 0.00007 -0.00012 0.00003 0.00012 0.00002 -0.00018 0.00009 0.00034 0.00030 0.00001 -0.00086 0.00058 -0.00031 0.00005 -0.00014 -0.00007 0.00002 0.00019 -0.00007 0.00004 -0.00019 0.00001 0.00010 0.00004 -0.00009 0.00005 0.00016 -0.00011 0.00011 -0.00011 0.00009 0.00021 -0.00007 -0.00008 -0.00016 -0.00026 0.00198 0.00194 0.00190 0.00008 0.00039 0.00010 0.00041 0.00011 0.00042 -0.00266 -0.00058 -0.00037 -0.00025 -0.00004 -0.00001 -0.00025 -0.00023 -0.00047 0.00030 0.00009 0.00051 0.00030 0.00015 0.00001 0.00017 -0.00009 -0.00024 -0.00007 0.00006 0.00029 0.00014 -0.00009 0.00013 -0.00002 0.00057 0.00080 -0.00077 -0.00086 -0.00087 0.00002 -0.00061 0.00005 -0.00059 0.00004 -0.00060 0.00106 0.00050 0.00114 0.00058 0.00039 0.00079 -0.00025 -0.00046 -0.00034 0.00025 0.00010 0.00023 0.00023 0.00008 0.00021 0.00062 0.00005 2.70759 2.60245 2.63847 2.84855 3.48489 1.90126 1.97748 3.02242 2.75296 3.05758 1.89561 1.84666 3.51844 1.85232 3.40338 1.85068 1.85603 3.40558 1.85331 1.82082 3.38123 3.34586 1.83364 1.81824 3.46520 1.82857 3.09899 1.81692 1.83548 1.81728 1.84700 1.81759 1.89168 1.92582 1.89651 1.89577 1.98318 1.87161 1.88885 2.34624 1.95912 2.09383 1.91936 2.81552 1.99770 1.90050 1.85854 1.92174 1.88169 1.87396 2.81870 2.05703 1.95183 1.81372 1.82929 1.86893 1.80263 2.17846 1.61062 2.12464 1.80878 1.98483 1.81604 2.18137 1.77938 1.85369 2.81352 2.10365 1.90480 1.86243 1.54161 2.18876 1.81494 2.15523 1.83598 1.87451 3.08914 3.08628 3.02362 2.83862 2.95730 2.96763 2.88331 2.95266 3.21982 3.04323 3.11709 3.14872 3.01140 3.24492 3.02627 3.20554 0.76917 2.92020 -1.28638 1.55435 -0.73973 -0.52691 -2.82099 -2.67282 1.31628 -0.64622 0.38130 2.44391 -1.91692 0.14568 -1.63281 0.38645 0.71180 2.73107 1.29084 -0.82456 -2.88802 1.27976 0.96000 -3.03342 -0.83815 -1.07135 1.21841 -2.86950 -1.95885 1.98155 -0.30582 0.10798 -2.23480 1.76101 1.85461 -0.31582 -1.01729 2.97900 0.81957 -0.58217 -2.83210 1.25198 -0.99796 -2.65577 1.37749 1.70532 -0.32336 -2.71434 1.54017 -0.41106 -2.45518 1.05682 -3.06846 -0.76499 -2.26533 -0.69596 1.66118 -0.34687 1.22250 -2.70354 0.07661 -2.23085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003307 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.337457e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.4638475490 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) -0.0329591843 0.000000 1.432826 0.000000 1.377132 2.306810 0.000000 1.396228 2.298427 2.321038 0.000000 1.507360 2.388312 2.323564 2.353251 0.000000 2.105541 2.858681 2.398786 3.199243 1.006095 0.000000 2.223217 2.652322 3.280184 2.838719 1.046412 1.681246 0.000000 4.314872 3.742220 4.678274 5.565559 3.791383 3.339647 3.593498 0.000000 4.056090 3.006781 4.915787 4.936100 3.895763 4.026742 3.389985 2.247519 0.000000 3.788915 3.169397 5.024713 3.304518 4.378766 5.255941 4.027506 5.957993 4.143162 0.000000 3.556527 3.605551 4.695187 3.989447 2.499447 2.946380 1.456887 3.734716 3.177785 4.124146 0.000000 3.797398 3.480458 5.014072 4.205289 3.059917 3.552143 2.064707 3.665486 2.553380 3.598321 0.979346 0.000000 3.420202 3.946219 3.177835 4.651392 2.602883 1.599389 3.124725 3.097669 4.606404 6.673791 4.098404 4.669777 0.000000 3.847782 4.034406 3.744153 5.156127 3.065153 2.144365 3.352310 2.263877 4.077463 6.742399 4.073775 4.507535 0.980728 0.000000 4.154754 4.193653 5.128901 4.780363 2.929834 3.061548 2.003302 3.374887 3.289243 5.030371 0.982169 1.571520 3.866184 3.707269 0.000000 3.455469 4.003476 2.836775 4.711860 3.026008 2.104823 3.742773 3.563870 5.052626 6.955740 4.865540 5.374556 0.963536 1.566685 4.734369 0.000000 3.834416 2.806815 4.447322 4.916933 3.756924 3.694777 3.487822 1.618051 0.977205 4.667150 3.610575 3.198619 4.026363 3.439001 3.636644 4.356968 0.000000 2.984538 1.878315 3.585808 4.074332 3.188663 3.233841 3.110453 2.174293 1.533812 4.138393 3.569977 3.246499 3.772399 3.390795 3.796155 3.978011 0.970316 0.000000 4.769200 4.449141 4.984186 6.053032 4.033376 3.380958 3.900755 1.003097 3.191693 6.772733 4.063445 4.191870 2.737047 1.789242 3.517933 3.281535 2.616679 3.080593 0.000000 5.608271 5.192226 5.719897 6.922931 4.964539 4.281282 4.855464 1.580861 3.722411 7.537261 4.965874 5.021713 3.449004 2.468471 4.381355 3.855982 3.095464 3.669020 0.962173 0.000000 3.836404 2.880416 5.009272 3.689874 4.443467 5.202472 4.076309 5.378426 3.430419 0.980217 4.128617 3.465950 6.479546 6.420643 4.933374 6.745247 3.958277 3.495245 6.264091 6.954162 0.000000 3.099677 2.028331 4.162361 3.123703 3.915518 4.612594 3.746242 4.919453 3.218684 1.531114 4.107971 3.576115 5.828852 5.804492 4.876506 5.994803 3.519786 2.876187 5.795776 6.482709 0.967639 0.000000 3.819691 3.870803 5.014773 2.781200 4.316802 5.311931 4.096317 6.912010 5.445230 1.800904 4.378337 4.206204 6.880313 7.182178 5.359893 7.161061 5.887170 5.262345 7.573309 8.440651 2.752037 2.974449 0.000000 4.481810 4.601498 5.552216 3.284666 5.100514 6.093897 4.974869 7.819159 6.348256 2.480363 5.313155 5.163404 7.661294 8.017290 6.294403 7.880081 6.765254 6.098217 8.482227 9.347253 3.435074 3.652398 0.961473 0.000000 2.992381 3.301300 4.129973 1.843854 3.564936 4.554078 3.529242 6.482169 5.279940 2.215877 4.106960 4.099306 6.120517 6.505253 5.064607 6.346952 5.582429 4.872994 7.081538 7.967473 3.011081 2.929754 0.971304 1.545706 0.000000 5.311043 5.325294 5.981043 6.193632 4.016755 3.693897 3.372500 3.097950 3.940323 6.652380 2.739956 3.159989 3.751801 3.328932 1.770583 4.685130 4.045673 4.466979 2.785938 3.447696 6.416055 6.271080 7.094324 8.030917 6.740728 0.000000 5.770073 5.976962 6.328386 6.628335 4.371320 3.950996 3.840132 3.802558 4.859489 7.391314 3.346934 3.930438 3.831814 3.531800 2.405833 4.781984 4.893184 5.250987 3.293222 3.892967 7.226303 7.053578 7.663241 8.573396 7.254205 0.961671 0.000000 5.113529 5.025504 5.632102 6.165957 3.950173 3.462683 3.474903 2.283384 3.592858 6.738957 3.141042 3.460829 3.229246 2.612490 2.286024 4.098614 3.490475 3.961331 1.833748 2.478715 6.397396 6.137883 7.318376 8.258301 6.906375 0.977390 1.555800 0.000000 4.502825 3.611609 5.693858 4.903996 4.282956 4.760071 3.487141 3.887284 1.862008 3.160017 2.765785 1.802116 5.748732 5.405558 3.185138 6.306945 2.805212 3.003673 4.694583 5.328201 2.628700 2.952786 4.455307 5.356992 4.583742 4.374378 5.282668 4.441070 0.000000 5.452366 4.543454 6.653612 5.780990 5.201854 5.670055 4.353023 4.550301 2.543159 3.668145 3.438586 2.466748 6.612085 6.214372 3.761570 7.203099 3.519395 3.849580 5.332006 5.880959 3.149544 3.656950 4.998657 5.852954 5.270115 4.824851 5.736794 4.964216 0.961831 0.000000 4.178410 3.215936 5.408733 4.385651 4.262368 4.879403 3.595215 4.425833 2.317372 2.223502 3.163722 2.279371 6.017082 5.783988 3.795037 6.471035 3.131365 3.047551 5.288322 5.952446 1.639886 2.096619 3.697293 4.551558 3.898064 5.154011 6.028283 5.193288 1.001039 1.582099 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:-.9092,1.6204,-.1339;-.9372,.6252,-1.1644;-.504,2.8316,-.6491;-2.1629,1.6642,.4791;.1077,1.2126,.9013;1.0278,1.5603,.6894;.1654,.2153,1.2128;2.5908,-.6148,-1.3054;.7273,-1.8675,-1.4022;-3.2266,-1.3742,-.2666;.4044,-1.1453,1.6756;.082,-1.8426,1.0682;2.4619,2.0828,.2118;2.928,1.3792,-.2877;1.3722,-1.2835,1.7699;2.3211,2.8197,-.3929;1.1538,-1.1146,-1.8562;.4874,-.4104,-1.817;3.4199,-.2321,-.8904;4.1431,-.3916,-1.5047;-2.6762,-1.6666,-1.0232;-2.3229,-.84,-1.3812;-3.879,-.4284,1.1201;-4.7957,-.1554,1.2182;-3.3567,.389,1.0692;3.1394,-1.3098,1.6633;3.6752,-.8706,2.3302;3.4139,-.9466,.7984;-.4347,-2.853,-.3317;-.4868,-3.8129,-.3026;-1.3419,-2.5114,-.5812; 0.5610842 0.3777771 0.2991249 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= 1.47D-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 -1012.99243345609 -1012.99243346 1 1.009882279146e+03 -4.568971238400e+03 1.462665637434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.67% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.50D+01 9.27D-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= 2.63D+00 1.64D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.89D-02 1.57D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-04 8.22D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.36D-07 3.48D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 1.04D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.80D-13 3.20D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.266 1.240 93.907 -1.699 -0.408 84.113 113.942 1.142 111.817 -2.562 -1.003 103.006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9932.800S Fri Sep 30 00:28:44 2022 -24.65878 -24.65207 -24.64292 -19.17028 -19.15954 -19.15627 -19.14705 -19.14535 -19.13791 -19.13730 -19.13409 -19.12649 -6.87321 -1.20987 -1.16775 -1.16410 -1.07286 -1.05365 -1.04372 -1.03891 -1.03464 -1.02946 -1.02185 -1.01834 -1.01024 -0.60132 -0.59442 -0.58108 -0.56748 -0.56452 -0.55890 -0.55694 -0.55405 -0.54779 -0.53914 -0.52621 -0.51324 -0.50143 -0.45937 -0.45407 -0.44757 -0.43327 -0.42636 -0.42081 -0.41620 -0.41050 -0.40414 -0.39924 -0.39381 -0.38914 -0.37783 -0.37728 -0.37230 -0.35900 -0.34998 -0.34656 -0.34326 -0.33743 -0.33098 -0.33011 -0.32462 -0.01958 0.00310 0.01800 0.02411 0.02969 0.04720 0.06050 0.06771 0.07890 0.09189 0.10021 0.10177 0.10951 0.11875 0.12113 0.12675 0.12768 0.13724 0.14173 0.15113 0.15258 0.16359 0.16987 0.17130 0.17563 0.18075 0.18704 0.18903 0.19460 0.20440 0.20811 0.21453 0.21771 0.22467 0.22738 0.23271 0.24029 0.24093 0.25014 0.25366 0.25754 0.26254 0.26445 0.26818 0.27247 0.27453 0.28434 0.29062 0.29411 0.29768 0.30474 0.31231 0.31316 0.31744 0.32550 0.32790 0.34144 0.35279 0.35676 0.36173 0.37275 0.37721 0.39437 0.40190 0.40997 0.41464 0.42935 0.44729 0.45331 0.47074 0.48020 0.48747 0.49194 0.50805 0.52043 0.52346 0.53132 0.53736 0.54347 0.55283 0.56382 0.56588 0.57562 0.57832 0.58962 0.59766 0.60383 0.61150 0.62467 0.63611 0.64512 0.66686 0.67315 0.68352 0.71541 0.76540 0.92297 0.92793 0.93735 0.95393 0.95905 0.96386 0.97961 0.98869 0.99268 1.00373 1.01030 1.01779 1.02058 1.02986 1.03790 1.04475 1.05108 1.05841 1.06225 1.06864 1.07497 1.07878 1.09864 1.10036 1.10386 1.11094 1.11711 1.16452 1.17715 1.22806 1.24910 1.25436 1.26708 1.27803 1.28552 1.29134 1.29999 1.30865 1.31208 1.31781 1.33063 1.33467 1.34086 1.34596 1.35840 1.36892 1.37944 1.38912 1.39714 1.40441 1.41601 1.41858 1.43717 1.44403 1.44899 1.45967 1.46789 1.49397 1.49679 1.50325 1.51214 1.51767 1.52801 1.55219 1.56493 1.57403 1.57918 1.58600 1.60614 1.62187 1.63225 1.64288 1.66926 1.68582 1.69327 1.69943 1.71356 1.73061 1.73393 1.76536 1.80100 1.80834 1.82323 1.87483 1.90040 1.96908 1.99370 2.00367 2.01050 2.01438 2.02525 2.05208 2.08934 2.10082 2.12885 2.18702 2.21155 2.22031 2.24138 2.26675 2.27953 2.29665 2.30006 2.33249 2.34743 2.35746 2.36635 2.39004 2.39970 2.41071 2.47528 2.48478 2.51514 2.52480 2.57876 2.59920 2.63471 2.64889 2.65760 2.68587 2.70099 2.71921 2.72962 2.78783 2.80077 2.82906 2.87127 2.90640 3.05033 3.06420 3.08835 3.09393 3.09979 3.11080 3.12408 3.13503 3.13988 3.14872 3.15007 3.15609 3.17041 3.18042 3.19419 3.21815 3.23152 3.26684 3.28886 3.29237 3.30082 3.30483 3.30979 3.31279 3.35063 3.36768 3.45853 3.65794 3.65970 3.67532 3.68938 3.70649 3.70809 3.73929 3.74362 3.77866 3.78418 3.80345 3.80956 3.82108 3.82581 3.83877 3.87222 3.87911 3.88674 3.89430 3.89842 3.90238 3.91757 3.92370 3.93632 3.93777 3.95688 3.98191 4.08152 4.24400 4.25871 4.38726 4.64983 4.66431 4.96050 4.96803 4.97283 4.99139 5.00008 5.00370 5.01455 5.06814 5.07543 5.34546 5.36220 5.37367 5.37907 5.38822 5.40670 5.46144 5.48058 5.54765 5.62413 5.63892 5.64475 5.64959 5.65821 5.66587 5.67843 5.71519 5.80222 6.32399 6.33908 6.37943 6.40825 6.41384 6.45998 6.52077 6.65159 6.67015 14.55852 49.85843 49.86769 49.87239 49.89632 49.90267 49.91528 49.92052 49.94096 49.96103 66.83306 66.84353 66.84676 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 1.020729 -0.460230 -0.378982 -0.386794 -0.918732 0.540140 0.531053 0.384414 0.348214 0.383795 -0.696073 0.372613 -0.667320 0.394379 0.401790 0.287438 -0.551383 0.255613 -0.737044 0.307111 -0.622930 0.275691 -0.612124 0.281800 0.306088 -0.638300 0.266122 0.365489 -0.782501 0.315658 0.414278 -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 1.020729 -0.460230 -0.378982 -0.386794 0.152461 0.078330 0.014496 0.052444 -0.045519 0.036555 -0.024235 -0.006689 -0.052565 0.00000 1.44769513e+00 -6.66570969e-01 -1.52756561e-01 1.02265593e+02 1.24043300e+00 9.39065183e+01 -1.69922132e+00 -4.08414506e-01 8.41128962e+01 -0.0010 -0.0008 -0.0007 2.0955 3.1372 3.6757 25.4822 36.1844 43.4270 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 25.4811 36.1812 43.4245 49.4235 58.4142 59.2461 66.9070 74.0217 84.3284 90.3870 95.0630 127.0737 152.6337 168.8974 175.5247 192.9840 203.1623 213.0406 225.6023 237.6313 245.7488 255.7638 261.3786 301.3135 320.2919 331.6972 340.2979 343.7636 346.5146 354.0415 389.9885 402.8098 417.4273 432.1264 477.6692 496.0958 496.3476 506.4452 509.1102 541.2890 547.5783 607.2384 619.7514 635.7752 659.9162 726.6891 729.8904 742.4615 771.0499 802.5966 834.3957 892.4309 932.5562 972.8393 1028.3750 1044.8977 1085.7881 1098.0991 1164.3197 1364.7717 1634.4139 1638.5547 1644.5239 1661.1136 1667.9128 1706.2371 1712.3039 1734.9627 1794.8125 2365.8432 3022.7807 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9924335 6.947E-9 4.165E-6 0.2416334 0.2668463 -1012.7255872 -1012.724643 -1012.8059791 6.2147717,0.0641224,-6.2788942,-9.2890304,5.0704774,-1.4788094 C01 [X(B1F3H18O9)] -0.9278132 1.2682493 0.306886 2.0173862 -0.1325523 0.045353 -0.1269636 1.9263839 0.0864222 -0.0216454 0.150356 1.8091576 -0.7774664 -0.223073 -0.0357341 -0.230575 -1.0210716 -0.0531666 0.0006584 -0.0167745 -0.4918919 -0.6141606 -0.0265089 -0.2216639 -0.0127447 -0.5093419 -0.1315635 -0.2102726 -0.1957183 -0.9618968 -0.8360662 0.338214 -0.1941466 0.3567639 -0.8374154 0.128116 -0.229959 0.1464325 -0.5667957 -1.1236394 0.1964064 -0.0470961 0.1695717 -0.7327519 -0.241233 0.0522292 -0.2794565 -1.2397217 0.9150797 -0.2770344 0.3300046 -0.2861216 0.4253978 -0.1599832 0.3713233 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EmpiricalDispersion=gd3bj 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:.2356,-1.4001,-1.1322;1.0111,-.198,-1.2135;-.3694,-1.6622,-2.3413;1.0597,-2.4338,-.6831;-.8614,-1.1975,-.1185;-1.6955,-.8149,-.5309;-.6546,-.7125,.7854;-1.4786,2.5176,-.5565;.6097,2.3895,.2646;3.3717,-.6419,.8542;-.523,.0117,2.0427;.2356,.6301,2.0769;-2.9341,-.1225,-1.2688;-2.8841,.8519,-1.169;-1.3304,.553,2.1836;-2.8647,-.3193,-2.2095;.1344,2.3943,-.5893;.4252,1.5764,-1.0229;-2.4804,2.4737,-.5301;-2.8093,3.3034,-.8896;3.292,.2623,.4843;2.8161,.1274,-.3474;3.062,-2.3721,1.2461;3.7045,-3.0815,1.1539;2.3321,-2.5873,.6425;-2.7854,1.5568,2.0829;-3.6517,1.18,2.2627;-2.8343,1.9626,1.1951;1.5694,1.7959,1.7456;1.9602,2.3603,2.4193;2.3069,1.2457,1.3514; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF80 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.4638475490 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) -0.0329591843 0.000000 1.432826 0.000000 1.377132 2.306810 0.000000 1.396228 2.298427 2.321038 0.000000 1.507360 2.388312 2.323564 2.353251 0.000000 2.105541 2.858681 2.398786 3.199243 1.006095 0.000000 2.223217 2.652322 3.280184 2.838719 1.046412 1.681246 0.000000 4.314872 3.742220 4.678274 5.565559 3.791383 3.339647 3.593498 0.000000 4.056090 3.006781 4.915787 4.936100 3.895763 4.026742 3.389985 2.247519 0.000000 3.788915 3.169397 5.024713 3.304518 4.378766 5.255941 4.027506 5.957993 4.143162 0.000000 3.556527 3.605551 4.695187 3.989447 2.499447 2.946380 1.456887 3.734716 3.177785 4.124146 0.000000 3.797398 3.480458 5.014072 4.205289 3.059917 3.552143 2.064707 3.665486 2.553380 3.598321 0.979346 0.000000 3.420202 3.946219 3.177835 4.651392 2.602883 1.599389 3.124725 3.097669 4.606404 6.673791 4.098404 4.669777 0.000000 3.847782 4.034406 3.744153 5.156127 3.065153 2.144365 3.352310 2.263877 4.077463 6.742399 4.073775 4.507535 0.980728 0.000000 4.154754 4.193653 5.128901 4.780363 2.929834 3.061548 2.003302 3.374887 3.289243 5.030371 0.982169 1.571520 3.866184 3.707269 0.000000 3.455469 4.003476 2.836775 4.711860 3.026008 2.104823 3.742773 3.563870 5.052626 6.955740 4.865540 5.374556 0.963536 1.566685 4.734369 0.000000 3.834416 2.806815 4.447322 4.916933 3.756924 3.694777 3.487822 1.618051 0.977205 4.667150 3.610575 3.198619 4.026363 3.439001 3.636644 4.356968 0.000000 2.984538 1.878315 3.585808 4.074332 3.188663 3.233841 3.110453 2.174293 1.533812 4.138393 3.569977 3.246499 3.772399 3.390795 3.796155 3.978011 0.970316 0.000000 4.769200 4.449141 4.984186 6.053032 4.033376 3.380958 3.900755 1.003097 3.191693 6.772733 4.063445 4.191870 2.737047 1.789242 3.517933 3.281535 2.616679 3.080593 0.000000 5.608271 5.192226 5.719897 6.922931 4.964539 4.281282 4.855464 1.580861 3.722411 7.537261 4.965874 5.021713 3.449004 2.468471 4.381355 3.855982 3.095464 3.669020 0.962173 0.000000 3.836404 2.880416 5.009272 3.689874 4.443467 5.202472 4.076309 5.378426 3.430419 0.980217 4.128617 3.465950 6.479546 6.420643 4.933374 6.745247 3.958277 3.495245 6.264091 6.954162 0.000000 3.099677 2.028331 4.162361 3.123703 3.915518 4.612594 3.746242 4.919453 3.218684 1.531114 4.107971 3.576115 5.828852 5.804492 4.876506 5.994803 3.519786 2.876187 5.795776 6.482709 0.967639 0.000000 3.819691 3.870803 5.014773 2.781200 4.316802 5.311931 4.096317 6.912010 5.445230 1.800904 4.378337 4.206204 6.880313 7.182178 5.359893 7.161061 5.887170 5.262345 7.573309 8.440651 2.752037 2.974449 0.000000 4.481810 4.601498 5.552216 3.284666 5.100514 6.093897 4.974869 7.819159 6.348256 2.480363 5.313155 5.163404 7.661294 8.017290 6.294403 7.880081 6.765254 6.098217 8.482227 9.347253 3.435074 3.652398 0.961473 0.000000 2.992381 3.301300 4.129973 1.843854 3.564936 4.554078 3.529242 6.482169 5.279940 2.215877 4.106960 4.099306 6.120517 6.505253 5.064607 6.346952 5.582429 4.872994 7.081538 7.967473 3.011081 2.929754 0.971304 1.545706 0.000000 5.311043 5.325294 5.981043 6.193632 4.016755 3.693897 3.372500 3.097950 3.940323 6.652380 2.739956 3.159989 3.751801 3.328932 1.770583 4.685130 4.045673 4.466979 2.785938 3.447696 6.416055 6.271080 7.094324 8.030917 6.740728 0.000000 5.770073 5.976962 6.328386 6.628335 4.371320 3.950996 3.840132 3.802558 4.859489 7.391314 3.346934 3.930438 3.831814 3.531800 2.405833 4.781984 4.893184 5.250987 3.293222 3.892967 7.226303 7.053578 7.663241 8.573396 7.254205 0.961671 0.000000 5.113529 5.025504 5.632102 6.165957 3.950173 3.462683 3.474903 2.283384 3.592858 6.738957 3.141042 3.460829 3.229246 2.612490 2.286024 4.098614 3.490475 3.961331 1.833748 2.478715 6.397396 6.137883 7.318376 8.258301 6.906375 0.977390 1.555800 0.000000 4.502825 3.611609 5.693858 4.903996 4.282956 4.760071 3.487141 3.887284 1.862008 3.160017 2.765785 1.802116 5.748732 5.405558 3.185138 6.306945 2.805212 3.003673 4.694583 5.328201 2.628700 2.952786 4.455307 5.356992 4.583742 4.374378 5.282668 4.441070 0.000000 5.452366 4.543454 6.653612 5.780990 5.201854 5.670055 4.353023 4.550301 2.543159 3.668145 3.438586 2.466748 6.612085 6.214372 3.761570 7.203099 3.519395 3.849580 5.332006 5.880959 3.149544 3.656950 4.998657 5.852954 5.270115 4.824851 5.736794 4.964216 0.961831 0.000000 4.178410 3.215936 5.408733 4.385651 4.262368 4.879403 3.595215 4.425833 2.317372 2.223502 3.163722 2.279371 6.017082 5.783988 3.795037 6.471035 3.131365 3.047551 5.288322 5.952446 1.639886 2.096619 3.697293 4.551558 3.898064 5.154011 6.028283 5.193288 1.001039 1.582099 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:-.9092,1.6204,-.1339;-.9372,.6252,-1.1644;-.504,2.8316,-.6491;-2.1629,1.6642,.4791;.1077,1.2126,.9013;1.0278,1.5603,.6894;.1654,.2153,1.2128;2.5908,-.6148,-1.3054;.7273,-1.8675,-1.4022;-3.2266,-1.3742,-.2666;.4044,-1.1453,1.6756;.082,-1.8426,1.0682;2.4619,2.0828,.2118;2.928,1.3792,-.2877;1.3722,-1.2835,1.7699;2.3211,2.8197,-.3929;1.1538,-1.1146,-1.8562;.4874,-.4104,-1.817;3.4199,-.2321,-.8904;4.1431,-.3916,-1.5047;-2.6762,-1.6666,-1.0232;-2.3229,-.84,-1.3812;-3.879,-.4284,1.1201;-4.7957,-.1554,1.2182;-3.3567,.389,1.0692;3.1394,-1.3098,1.6633;3.6752,-.8706,2.3302;3.4139,-.9466,.7984;-.4347,-2.853,-.3317;-.4868,-3.8129,-.3026;-1.3419,-2.5114,-.5812; 0.5610842 0.3777771 0.2991249 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= 1.47D-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 -1012.99243345603 -1012.99243345603 -0.000000000008 -1012.99243346 2 1.009882294124e+03 -4.568971266538e+03 1.462665650593e+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. PT159.500S Fri Sep 30 00:29:05 2022 -24.65879 -24.65207 -24.64292 -19.17028 -19.15954 -19.15627 -19.14705 -19.14535 -19.13791 -19.13730 -19.13409 -19.12649 -6.87321 -1.20987 -1.16775 -1.16410 -1.07286 -1.05365 -1.04372 -1.03891 -1.03464 -1.02946 -1.02185 -1.01834 -1.01024 -0.60132 -0.59442 -0.58108 -0.56748 -0.56452 -0.55890 -0.55694 -0.55405 -0.54779 -0.53914 -0.52621 -0.51324 -0.50143 -0.45937 -0.45407 -0.44757 -0.43327 -0.42636 -0.42081 -0.41620 -0.41050 -0.40414 -0.39924 -0.39381 -0.38914 -0.37783 -0.37728 -0.37230 -0.35900 -0.34998 -0.34656 -0.34326 -0.33743 -0.33098 -0.33011 -0.32462 -0.01958 0.00310 0.01800 0.02411 0.02969 0.04720 0.06050 0.06771 0.07890 0.09189 0.10021 0.10177 0.10951 0.11875 0.12113 0.12675 0.12768 0.13724 0.14173 0.15113 0.15258 0.16359 0.16986 0.17130 0.17563 0.18075 0.18704 0.18903 0.19460 0.20440 0.20811 0.21453 0.21771 0.22467 0.22738 0.23271 0.24029 0.24093 0.25014 0.25366 0.25754 0.26254 0.26445 0.26818 0.27247 0.27453 0.28434 0.29062 0.29411 0.29768 0.30474 0.31231 0.31316 0.31744 0.32550 0.32790 0.34144 0.35279 0.35676 0.36173 0.37275 0.37721 0.39437 0.40190 0.40997 0.41464 0.42935 0.44729 0.45331 0.47074 0.48020 0.48747 0.49194 0.50805 0.52043 0.52346 0.53132 0.53736 0.54347 0.55283 0.56382 0.56587 0.57562 0.57832 0.58962 0.59766 0.60383 0.61150 0.62467 0.63611 0.64512 0.66686 0.67315 0.68352 0.71541 0.76540 0.92297 0.92793 0.93735 0.95393 0.95905 0.96386 0.97961 0.98869 0.99268 1.00373 1.01030 1.01779 1.02058 1.02986 1.03790 1.04475 1.05108 1.05841 1.06225 1.06864 1.07497 1.07878 1.09864 1.10036 1.10386 1.11094 1.11711 1.16452 1.17715 1.22806 1.24910 1.25436 1.26708 1.27803 1.28552 1.29134 1.29999 1.30865 1.31208 1.31781 1.33063 1.33467 1.34086 1.34596 1.35840 1.36892 1.37944 1.38912 1.39714 1.40441 1.41601 1.41858 1.43717 1.44403 1.44899 1.45967 1.46789 1.49397 1.49679 1.50325 1.51214 1.51767 1.52801 1.55219 1.56493 1.57403 1.57918 1.58600 1.60614 1.62187 1.63225 1.64288 1.66926 1.68582 1.69327 1.69943 1.71356 1.73061 1.73393 1.76536 1.80100 1.80834 1.82323 1.87483 1.90040 1.96908 1.99370 2.00367 2.01050 2.01438 2.02525 2.05208 2.08934 2.10082 2.12885 2.18702 2.21155 2.22031 2.24138 2.26675 2.27953 2.29665 2.30006 2.33249 2.34743 2.35746 2.36635 2.39004 2.39970 2.41071 2.47528 2.48478 2.51514 2.52480 2.57876 2.59920 2.63471 2.64889 2.65760 2.68587 2.70099 2.71921 2.72962 2.78783 2.80077 2.82906 2.87127 2.90640 3.05033 3.06420 3.08835 3.09393 3.09979 3.11080 3.12408 3.13503 3.13988 3.14872 3.15007 3.15609 3.17041 3.18042 3.19419 3.21815 3.23152 3.26684 3.28886 3.29237 3.30082 3.30483 3.30979 3.31279 3.35063 3.36768 3.45853 3.65794 3.65970 3.67532 3.68938 3.70649 3.70809 3.73929 3.74362 3.77866 3.78418 3.80345 3.80956 3.82108 3.82581 3.83877 3.87222 3.87911 3.88674 3.89430 3.89842 3.90238 3.91757 3.92370 3.93632 3.93777 3.95688 3.98191 4.08152 4.24400 4.25871 4.38726 4.64983 4.66431 4.96050 4.96803 4.97282 4.99139 5.00008 5.00369 5.01455 5.06814 5.07543 5.34546 5.36220 5.37367 5.37907 5.38822 5.40670 5.46144 5.48058 5.54765 5.62413 5.63892 5.64475 5.64959 5.65821 5.66587 5.67843 5.71519 5.80222 6.32399 6.33908 6.37943 6.40825 6.41384 6.45998 6.52077 6.65159 6.67015 14.55852 49.85843 49.86769 49.87239 49.89632 49.90267 49.91528 49.92052 49.94096 49.96103 66.83306 66.84353 66.84676 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 1.020729 -0.460230 -0.378981 -0.386794 -0.918732 0.540140 0.531053 0.384414 0.348213 0.383795 -0.696073 0.372613 -0.667320 0.394378 0.401790 0.287438 -0.551383 0.255613 -0.737045 0.307111 -0.622931 0.275691 -0.612124 0.281800 0.306089 -0.638300 0.266122 0.365489 -0.782501 0.315658 0.414279 -0.00000 3.6797 -1.6943 -0.3883 4.0696 -57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791 17.5404 -6.8522 -10.6882 2.8599 -5.8765 -0.1791 7.2382 -47.5469 4.4271 8.9256 21.1447 7.6687 25.7129 14.0270 -8.3401 -3.8964 -1624.3732 -1174.6048 -686.2543 -83.8602 -177.4837 86.5799 3.8002 44.2075 -14.0714 -691.6000 -417.5668 -377.4872 -12.2323 -50.9807 -21.6673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9924335 RMSD=6.739e-09 Dipole=-0.927813,1.2682493,0.3068847 Quadrupole=6.2147637,0.0641291,-6.2788928,-9.2890313,5.0704771,-1.4788087 PG=C01 [X(B1F3H18O9)] 0 0.2356168259 -1.4000956993 -1.1322446114 0 1.011056867 -0.1979808408 -1.2134993224 0 -0.369360393 -1.6621860602 -2.3412949935 0 1.059686802 -2.4338447608 -0.6831073713 0 -0.8613547327 -1.1974898372 -0.1184701271 0 -1.6955002265 -0.8149185955 -0.5308632702 0 -0.6545914987 -0.7125096525 0.7854224588 0 -1.4785870347 2.5175774705 -0.5565158193 0 0.6096606241 2.389483636 0.2645541756 0 3.371708254 -0.6418879891 0.8541920926 0 -0.5230151727 0.011739879 2.0426696658 0 0.2356356274 0.6301229656 2.0768737882 0 -2.9340520728 -0.1224663214 -1.2687958807 0 -2.8840959366 0.8518956065 -1.1690405866 0 -1.3303568906 0.5530215904 2.1836317386 0 -2.8646579577 -0.3192784402 -2.209461296 0 0.1344306128 2.3943362422 -0.5892975766 0 0.4251644679 1.5764078912 -1.0228648107 0 -2.4803751695 2.4736746219 -0.5301117634 0 -2.8092745788 3.303356706 -0.8895958606 0 3.2919606345 0.2623334583 0.484260271 0 2.8160890887 0.1273803645 -0.3474004712 0 3.062023261 -2.3721317382 1.2461185616 0 3.7044784765 -3.0814840119 1.1539206283 0 2.3321093918 -2.5872732041 0.6424864881 0 -2.785405273 1.5568392008 2.0828976727 0 -3.6517091014 1.1800030106 2.2626830609 0 -2.8342564735 1.962600403 1.195056193 0 1.5693969726 1.7958782339 1.7456394948 0 1.9601648161 2.360321449 2.4193031901 0 2.3069353708 1.245703313 1.3514018506 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2356,-1.4001,-1.1322;1.0111,-.198,-1.2135;-.3694,-1.6622,-2.3413;1.0597,-2.4338,-.6831;-.8614,-1.1975,-.1185;-1.6955,-.8149,-.5309;-.6546,-.7125,.7854;-1.4786,2.5176,-.5565;.6097,2.3895,.2646;3.3717,-.6419,.8542;-.523,.0117,2.0427;.2356,.6301,2.0769;-2.9341,-.1225,-1.2688;-2.8841,.8519,-1.169;-1.3304,.553,2.1836;-2.8647,-.3193,-2.2095;.1344,2.3943,-.5893;.4252,1.5764,-1.0229;-2.4804,2.4737,-.5301;-2.8093,3.3034,-.8896;3.292,.2623,.4843;2.8161,.1274,-.3474;3.062,-2.3721,1.2461;3.7045,-3.0815,1.1539;2.3321,-2.5873,.6425;-2.7854,1.5568,2.0829;-3.6517,1.18,2.2627;-2.8343,1.9626,1.1951;1.5694,1.7959,1.7456;1.9602,2.3603,2.4193;2.3069,1.2457,1.3514; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF80 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.4638475490 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) -0.0329591843 0.000000 1.432826 0.000000 1.377132 2.306810 0.000000 1.396228 2.298427 2.321038 0.000000 1.507360 2.388312 2.323564 2.353251 0.000000 2.105541 2.858681 2.398786 3.199243 1.006095 0.000000 2.223217 2.652322 3.280184 2.838719 1.046412 1.681246 0.000000 4.314872 3.742220 4.678274 5.565559 3.791383 3.339647 3.593498 0.000000 4.056090 3.006781 4.915787 4.936100 3.895763 4.026742 3.389985 2.247519 0.000000 3.788915 3.169397 5.024713 3.304518 4.378766 5.255941 4.027506 5.957993 4.143162 0.000000 3.556527 3.605551 4.695187 3.989447 2.499447 2.946380 1.456887 3.734716 3.177785 4.124146 0.000000 3.797398 3.480458 5.014072 4.205289 3.059917 3.552143 2.064707 3.665486 2.553380 3.598321 0.979346 0.000000 3.420202 3.946219 3.177835 4.651392 2.602883 1.599389 3.124725 3.097669 4.606404 6.673791 4.098404 4.669777 0.000000 3.847782 4.034406 3.744153 5.156127 3.065153 2.144365 3.352310 2.263877 4.077463 6.742399 4.073775 4.507535 0.980728 0.000000 4.154754 4.193653 5.128901 4.780363 2.929834 3.061548 2.003302 3.374887 3.289243 5.030371 0.982169 1.571520 3.866184 3.707269 0.000000 3.455469 4.003476 2.836775 4.711860 3.026008 2.104823 3.742773 3.563870 5.052626 6.955740 4.865540 5.374556 0.963536 1.566685 4.734369 0.000000 3.834416 2.806815 4.447322 4.916933 3.756924 3.694777 3.487822 1.618051 0.977205 4.667150 3.610575 3.198619 4.026363 3.439001 3.636644 4.356968 0.000000 2.984538 1.878315 3.585808 4.074332 3.188663 3.233841 3.110453 2.174293 1.533812 4.138393 3.569977 3.246499 3.772399 3.390795 3.796155 3.978011 0.970316 0.000000 4.769200 4.449141 4.984186 6.053032 4.033376 3.380958 3.900755 1.003097 3.191693 6.772733 4.063445 4.191870 2.737047 1.789242 3.517933 3.281535 2.616679 3.080593 0.000000 5.608271 5.192226 5.719897 6.922931 4.964539 4.281282 4.855464 1.580861 3.722411 7.537261 4.965874 5.021713 3.449004 2.468471 4.381355 3.855982 3.095464 3.669020 0.962173 0.000000 3.836404 2.880416 5.009272 3.689874 4.443467 5.202472 4.076309 5.378426 3.430419 0.980217 4.128617 3.465950 6.479546 6.420643 4.933374 6.745247 3.958277 3.495245 6.264091 6.954162 0.000000 3.099677 2.028331 4.162361 3.123703 3.915518 4.612594 3.746242 4.919453 3.218684 1.531114 4.107971 3.576115 5.828852 5.804492 4.876506 5.994803 3.519786 2.876187 5.795776 6.482709 0.967639 0.000000 3.819691 3.870803 5.014773 2.781200 4.316802 5.311931 4.096317 6.912010 5.445230 1.800904 4.378337 4.206204 6.880313 7.182178 5.359893 7.161061 5.887170 5.262345 7.573309 8.440651 2.752037 2.974449 0.000000 4.481810 4.601498 5.552216 3.284666 5.100514 6.093897 4.974869 7.819159 6.348256 2.480363 5.313155 5.163404 7.661294 8.017290 6.294403 7.880081 6.765254 6.098217 8.482227 9.347253 3.435074 3.652398 0.961473 0.000000 2.992381 3.301300 4.129973 1.843854 3.564936 4.554078 3.529242 6.482169 5.279940 2.215877 4.106960 4.099306 6.120517 6.505253 5.064607 6.346952 5.582429 4.872994 7.081538 7.967473 3.011081 2.929754 0.971304 1.545706 0.000000 5.311043 5.325294 5.981043 6.193632 4.016755 3.693897 3.372500 3.097950 3.940323 6.652380 2.739956 3.159989 3.751801 3.328932 1.770583 4.685130 4.045673 4.466979 2.785938 3.447696 6.416055 6.271080 7.094324 8.030917 6.740728 0.000000 5.770073 5.976962 6.328386 6.628335 4.371320 3.950996 3.840132 3.802558 4.859489 7.391314 3.346934 3.930438 3.831814 3.531800 2.405833 4.781984 4.893184 5.250987 3.293222 3.892967 7.226303 7.053578 7.663241 8.573396 7.254205 0.961671 0.000000 5.113529 5.025504 5.632102 6.165957 3.950173 3.462683 3.474903 2.283384 3.592858 6.738957 3.141042 3.460829 3.229246 2.612490 2.286024 4.098614 3.490475 3.961331 1.833748 2.478715 6.397396 6.137883 7.318376 8.258301 6.906375 0.977390 1.555800 0.000000 4.502825 3.611609 5.693858 4.903996 4.282956 4.760071 3.487141 3.887284 1.862008 3.160017 2.765785 1.802116 5.748732 5.405558 3.185138 6.306945 2.805212 3.003673 4.694583 5.328201 2.628700 2.952786 4.455307 5.356992 4.583742 4.374378 5.282668 4.441070 0.000000 5.452366 4.543454 6.653612 5.780990 5.201854 5.670055 4.353023 4.550301 2.543159 3.668145 3.438586 2.466748 6.612085 6.214372 3.761570 7.203099 3.519395 3.849580 5.332006 5.880959 3.149544 3.656950 4.998657 5.852954 5.270115 4.824851 5.736794 4.964216 0.961831 0.000000 4.178410 3.215936 5.408733 4.385651 4.262368 4.879403 3.595215 4.425833 2.317372 2.223502 3.163722 2.279371 6.017082 5.783988 3.795037 6.471035 3.131365 3.047551 5.288322 5.952446 1.639886 2.096619 3.697293 4.551558 3.898064 5.154011 6.028283 5.193288 1.001039 1.582099 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:-.9092,1.6204,-.1339;-.9372,.6252,-1.1644;-.504,2.8316,-.6491;-2.1629,1.6642,.4791;.1077,1.2126,.9013;1.0278,1.5603,.6894;.1654,.2153,1.2128;2.5908,-.6148,-1.3054;.7273,-1.8675,-1.4022;-3.2266,-1.3742,-.2666;.4044,-1.1453,1.6756;.082,-1.8426,1.0682;2.4619,2.0828,.2118;2.928,1.3792,-.2877;1.3722,-1.2835,1.7699;2.3211,2.8197,-.3929;1.1538,-1.1146,-1.8562;.4874,-.4104,-1.817;3.4199,-.2321,-.8904;4.1431,-.3916,-1.5047;-2.6762,-1.6666,-1.0232;-2.3229,-.84,-1.3812;-3.879,-.4284,1.1201;-4.7957,-.1554,1.2182;-3.3567,.389,1.0692;3.1394,-1.3098,1.6633;3.6752,-.8706,2.3302;3.4139,-.9466,.7984;-.4347,-2.853,-.3317;-.4868,-3.8129,-.3026;-1.3419,-2.5114,-.5812; 0.5610842 0.3777771 0.2991249 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= 1.47D-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 -1012.99243345603 -1012.99243345604 -0.000000000010 -1012.99243346 2 1.009882294124e+03 -4.568971266538e+03 1.462665650593e+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 7.6434 162.21 0.0243 0.000 59 62 -0.25999 60 62 -0.15146 61 62 0.57479 61 63 0.24468 -1012.71154270 2 Singlet-A 7.6738 161.57 0.0237 0.000 57 62 -0.10486 59 62 0.52803 60 62 0.30165 61 62 0.27282 61 63 0.14672 3 Singlet-A 7.7847 159.27 0.0485 0.000 57 62 -0.15447 58 62 0.65757 4 Singlet-A 7.8245 158.46 0.0238 0.000 59 62 -0.25378 59 63 -0.18714 60 62 0.46496 60 63 0.36337 5 Singlet-A 7.9492 155.97 0.0158 0.000 55 62 -0.11573 57 62 0.60916 58 62 0.18054 59 62 0.12465 6 Singlet-A 8.0304 154.39 0.0588 0.000 55 62 0.61058 55 63 -0.13897 56 62 0.25431 7 Singlet-A 8.1081 152.91 0.0652 0.000 55 62 -0.23427 56 62 0.51721 56 63 0.17418 56 64 -0.10434 60 62 -0.10809 60 63 0.15654 61 62 0.11584 61 63 -0.14392 8 Singlet-A 8.1337 152.43 0.0029 0.000 56 62 0.23401 59 62 -0.16773 59 63 0.10593 60 62 0.22212 60 63 -0.13670 61 62 -0.22827 61 63 0.47578 9 Singlet-A 8.1953 151.29 0.0236 0.000 59 62 0.15229 59 63 -0.17370 60 62 -0.30402 60 63 0.36269 60 65 0.10443 61 62 -0.14027 61 63 0.38528 10 Singlet-A 8.2157 150.91 0.0629 0.000 54 62 0.65490 54 63 -0.13197 54 66 0.10948 11 Singlet-A 8.4178 147.29 0.0026 0.000 59 63 0.59570 60 63 0.31304 12 Singlet-A 8.5866 144.39 0.0061 0.000 57 63 0.16008 58 63 0.61237 58 65 -0.12986 61 64 0.12961 13 Singlet-A 8.6129 143.95 0.0120 0.000 56 62 -0.14457 56 63 0.19204 57 63 -0.12513 61 64 0.48044 61 65 0.33606 61 66 0.13977 14 Singlet-A 8.6773 142.88 0.0226 0.000 56 62 -0.22077 56 63 0.39296 56 64 -0.11834 56 65 -0.14210 57 63 -0.21932 58 63 0.21800 61 64 -0.23788 61 65 -0.15445 15 Singlet-A 8.7289 142.04 0.0107 0.000 57 62 -0.14798 57 63 -0.12995 57 64 -0.10291 57 65 0.19257 57 66 -0.11688 58 64 0.13666 58 65 -0.15422 58 66 0.12950 59 64 0.34186 59 65 -0.23017 59 66 0.15309 60 64 0.20183 60 65 -0.13179 16 Singlet-A 8.7878 141.09 0.0217 0.000 52 62 0.10504 53 62 0.49494 55 63 0.16226 57 63 -0.20390 57 64 -0.11015 57 65 0.10276 59 64 -0.19726 60 64 -0.18556 17 Singlet-A 8.8259 140.48 0.0040 0.000 53 62 0.18660 56 63 -0.10746 57 63 0.14064 59 63 0.14550 59 65 -0.10857 60 63 -0.21606 60 64 0.42617 60 65 0.31616 18 Singlet-A 8.8597 139.94 0.0060 0.000 53 62 0.30766 55 63 0.11041 56 63 0.26327 57 63 0.25182 58 63 -0.10998 59 64 0.40247 59 65 0.12981 19 Singlet-A 8.8867 139.52 0.0051 0.000 56 63 0.18556 57 63 0.45559 57 64 -0.14407 57 66 -0.12684 58 64 0.17080 58 65 -0.10015 59 64 -0.24686 59 65 -0.18615 59 66 0.11441 20 Singlet-A 8.9123 139.12 0.0024 0.000 61 64 -0.35495 61 65 0.55312 61 67 0.13954 PT6792.800S Fri Sep 30 00:43:15 2022 -24.65879 -24.65207 -24.64292 -19.17028 -19.15954 -19.15627 -19.14705 -19.14535 -19.13791 -19.13730 -19.13409 -19.12649 -6.87321 -1.20987 -1.16775 -1.16410 -1.07286 -1.05365 -1.04372 -1.03891 -1.03464 -1.02946 -1.02185 -1.01834 -1.01024 -0.60132 -0.59442 -0.58108 -0.56748 -0.56452 -0.55890 -0.55694 -0.55405 -0.54779 -0.53914 -0.52621 -0.51324 -0.50143 -0.45937 -0.45407 -0.44757 -0.43327 -0.42636 -0.42081 -0.41620 -0.41050 -0.40414 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1.02986 1.03790 1.04475 1.05108 1.05841 1.06225 1.06864 1.07497 1.07878 1.09864 1.10036 1.10386 1.11094 1.11711 1.16452 1.17715 1.22806 1.24910 1.25436 1.26708 1.27803 1.28552 1.29134 1.29999 1.30865 1.31208 1.31781 1.33063 1.33467 1.34086 1.34596 1.35840 1.36892 1.37944 1.38912 1.39714 1.40441 1.41601 1.41858 1.43717 1.44403 1.44899 1.45967 1.46789 1.49397 1.49679 1.50325 1.51214 1.51767 1.52801 1.55219 1.56493 1.57403 1.57918 1.58600 1.60614 1.62187 1.63225 1.64288 1.66926 1.68582 1.69327 1.69943 1.71356 1.73061 1.73393 1.76536 1.80100 1.80834 1.82323 1.87483 1.90040 1.96908 1.99370 2.00367 2.01050 2.01438 2.02525 2.05208 2.08934 2.10082 2.12885 2.18702 2.21155 2.22031 2.24138 2.26675 2.27953 2.29665 2.30006 2.33249 2.34743 2.35746 2.36635 2.39004 2.39970 2.41071 2.47528 2.48478 2.51514 2.52480 2.57876 2.59920 2.63471 2.64889 2.65760 2.68587 2.70099 2.71921 2.72962 2.78783 2.80077 2.82906 2.87127 2.90640 3.05033 3.06420 3.08835 3.09393 3.09979 3.11080 3.12408 3.13503 3.13988 3.14872 3.15007 3.15609 3.17041 3.18042 3.19419 3.21815 3.23152 3.26684 3.28886 3.29237 3.30082 3.30483 3.30979 3.31279 3.35063 3.36768 3.45853 3.65794 3.65970 3.67532 3.68938 3.70649 3.70809 3.73929 3.74362 3.77866 3.78418 3.80345 3.80956 3.82108 3.82581 3.83877 3.87222 3.87911 3.88674 3.89430 3.89842 3.90238 3.91757 3.92370 3.93632 3.93777 3.95688 3.98191 4.08152 4.24400 4.25871 4.38726 4.64983 4.66431 4.96050 4.96803 4.97282 4.99139 5.00008 5.00369 5.01455 5.06814 5.07543 5.34546 5.36220 5.37367 5.37907 5.38822 5.40670 5.46144 5.48058 5.54765 5.62413 5.63892 5.64475 5.64959 5.65821 5.66587 5.67843 5.71519 5.80222 6.32399 6.33908 6.37943 6.40825 6.41384 6.45998 6.52077 6.65159 6.67015 14.55852 49.85843 49.86769 49.87239 49.89632 49.90267 49.91528 49.92052 49.94096 49.96103 66.83306 66.84353 66.84676 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 1.020729 -0.460230 -0.378981 -0.386794 -0.918732 0.540140 0.531053 0.384414 0.348213 0.383795 -0.696073 0.372613 -0.667320 0.394378 0.401790 0.287438 -0.551383 0.255613 -0.737045 0.307111 -0.622931 0.275691 -0.612124 0.281800 0.306089 -0.638300 0.266122 0.365489 -0.782501 0.315658 0.414279 -0.00000 3.6797 -1.6943 -0.3883 4.0696 -57.4117 -81.8043 -85.6403 2.8599 -5.8765 -0.1791 17.5404 -6.8522 -10.6882 2.8599 -5.8765 -0.1791 7.2382 -47.5469 4.4271 8.9256 21.1447 7.6687 25.7129 14.0270 -8.3401 -3.8964 -1624.3732 -1174.6048 -686.2543 -83.8602 -177.4837 86.5799 3.8002 44.2075 -14.0714 -691.6000 -417.5668 -377.4872 -12.2323 -50.9807 -21.6673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9924335 RMSD=6.739e-09 PG=C01 [X(B1F3H18O9)] 0 0.2356168259 -1.4000956993 -1.1322446114 0 1.011056867 -0.1979808408 -1.2134993224 0 -0.369360393 -1.6621860602 -2.3412949935 0 1.059686802 -2.4338447608 -0.6831073713 0 -0.8613547327 -1.1974898372 -0.1184701271 0 -1.6955002265 -0.8149185955 -0.5308632702 0 -0.6545914987 -0.7125096525 0.7854224588 0 -1.4785870347 2.5175774705 -0.5565158193 0 0.6096606241 2.389483636 0.2645541756 0 3.371708254 -0.6418879891 0.8541920926 0 -0.5230151727 0.011739879 2.0426696658 0 0.2356356274 0.6301229656 2.0768737882 0 -2.9340520728 -0.1224663214 -1.2687958807 0 -2.8840959366 0.8518956065 -1.1690405866 0 -1.3303568906 0.5530215904 2.1836317386 0 -2.8646579577 -0.3192784402 -2.209461296 0 0.1344306128 2.3943362422 -0.5892975766 0 0.4251644679 1.5764078912 -1.0228648107 0 -2.4803751695 2.4736746219 -0.5301117634 0 -2.8092745788 3.303356706 -0.8895958606 0 3.2919606345 0.2623334583 0.484260271 0 2.8160890887 0.1273803645 -0.3474004712 0 3.062023261 -2.3721317382 1.2461185616 0 3.7044784765 -3.0814840119 1.1539206283 0 2.3321093918 -2.5872732041 0.6424864881 0 -2.785405273 1.5568392008 2.0828976727 0 -3.6517091014 1.1800030106 2.2626830609 0 -2.8342564735 1.962600403 1.195056193 0 1.5693969726 1.7958782339 1.7456394948 0 1.9601648161 2.360321449 2.4193031901 0 2.3069353708 1.245703313 1.3514018506 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2356,-1.4001,-1.1322;1.0111,-.198,-1.2135;-.3694,-1.6622,-2.3413;1.0597,-2.4338,-.6831;-.8614,-1.1975,-.1185;-1.6955,-.8149,-.5309;-.6546,-.7125,.7854;-1.4786,2.5176,-.5565;.6097,2.3895,.2646;3.3717,-.6419,.8542;-.523,.0117,2.0427;.2356,.6301,2.0769;-2.9341,-.1225,-1.2688;-2.8841,.8519,-1.169;-1.3304,.553,2.1836;-2.8647,-.3193,-2.2095;.1344,2.3943,-.5893;.4252,1.5764,-1.0229;-2.4804,2.4737,-.5301;-2.8093,3.3034,-.8896;3.292,.2623,.4843;2.8161,.1274,-.3474;3.062,-2.3721,1.2461;3.7045,-3.0815,1.1539;2.3321,-2.5873,.6425;-2.7854,1.5568,2.0829;-3.6517,1.18,2.2627;-2.8343,1.9626,1.1951;1.5694,1.7959,1.7456;1.9602,2.3603,2.4193;2.3069,1.2457,1.3514; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF80 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1083.4638475490 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) -0.0329591843 0.000000 1.432826 0.000000 1.377132 2.306810 0.000000 1.396228 2.298427 2.321038 0.000000 1.507360 2.388312 2.323564 2.353251 0.000000 2.105541 2.858681 2.398786 3.199243 1.006095 0.000000 2.223217 2.652322 3.280184 2.838719 1.046412 1.681246 0.000000 4.314872 3.742220 4.678274 5.565559 3.791383 3.339647 3.593498 0.000000 4.056090 3.006781 4.915787 4.936100 3.895763 4.026742 3.389985 2.247519 0.000000 3.788915 3.169397 5.024713 3.304518 4.378766 5.255941 4.027506 5.957993 4.143162 0.000000 3.556527 3.605551 4.695187 3.989447 2.499447 2.946380 1.456887 3.734716 3.177785 4.124146 0.000000 3.797398 3.480458 5.014072 4.205289 3.059917 3.552143 2.064707 3.665486 2.553380 3.598321 0.979346 0.000000 3.420202 3.946219 3.177835 4.651392 2.602883 1.599389 3.124725 3.097669 4.606404 6.673791 4.098404 4.669777 0.000000 3.847782 4.034406 3.744153 5.156127 3.065153 2.144365 3.352310 2.263877 4.077463 6.742399 4.073775 4.507535 0.980728 0.000000 4.154754 4.193653 5.128901 4.780363 2.929834 3.061548 2.003302 3.374887 3.289243 5.030371 0.982169 1.571520 3.866184 3.707269 0.000000 3.455469 4.003476 2.836775 4.711860 3.026008 2.104823 3.742773 3.563870 5.052626 6.955740 4.865540 5.374556 0.963536 1.566685 4.734369 0.000000 3.834416 2.806815 4.447322 4.916933 3.756924 3.694777 3.487822 1.618051 0.977205 4.667150 3.610575 3.198619 4.026363 3.439001 3.636644 4.356968 0.000000 2.984538 1.878315 3.585808 4.074332 3.188663 3.233841 3.110453 2.174293 1.533812 4.138393 3.569977 3.246499 3.772399 3.390795 3.796155 3.978011 0.970316 0.000000 4.769200 4.449141 4.984186 6.053032 4.033376 3.380958 3.900755 1.003097 3.191693 6.772733 4.063445 4.191870 2.737047 1.789242 3.517933 3.281535 2.616679 3.080593 0.000000 5.608271 5.192226 5.719897 6.922931 4.964539 4.281282 4.855464 1.580861 3.722411 7.537261 4.965874 5.021713 3.449004 2.468471 4.381355 3.855982 3.095464 3.669020 0.962173 0.000000 3.836404 2.880416 5.009272 3.689874 4.443467 5.202472 4.076309 5.378426 3.430419 0.980217 4.128617 3.465950 6.479546 6.420643 4.933374 6.745247 3.958277 3.495245 6.264091 6.954162 0.000000 3.099677 2.028331 4.162361 3.123703 3.915518 4.612594 3.746242 4.919453 3.218684 1.531114 4.107971 3.576115 5.828852 5.804492 4.876506 5.994803 3.519786 2.876187 5.795776 6.482709 0.967639 0.000000 3.819691 3.870803 5.014773 2.781200 4.316802 5.311931 4.096317 6.912010 5.445230 1.800904 4.378337 4.206204 6.880313 7.182178 5.359893 7.161061 5.887170 5.262345 7.573309 8.440651 2.752037 2.974449 0.000000 4.481810 4.601498 5.552216 3.284666 5.100514 6.093897 4.974869 7.819159 6.348256 2.480363 5.313155 5.163404 7.661294 8.017290 6.294403 7.880081 6.765254 6.098217 8.482227 9.347253 3.435074 3.652398 0.961473 0.000000 2.992381 3.301300 4.129973 1.843854 3.564936 4.554078 3.529242 6.482169 5.279940 2.215877 4.106960 4.099306 6.120517 6.505253 5.064607 6.346952 5.582429 4.872994 7.081538 7.967473 3.011081 2.929754 0.971304 1.545706 0.000000 5.311043 5.325294 5.981043 6.193632 4.016755 3.693897 3.372500 3.097950 3.940323 6.652380 2.739956 3.159989 3.751801 3.328932 1.770583 4.685130 4.045673 4.466979 2.785938 3.447696 6.416055 6.271080 7.094324 8.030917 6.740728 0.000000 5.770073 5.976962 6.328386 6.628335 4.371320 3.950996 3.840132 3.802558 4.859489 7.391314 3.346934 3.930438 3.831814 3.531800 2.405833 4.781984 4.893184 5.250987 3.293222 3.892967 7.226303 7.053578 7.663241 8.573396 7.254205 0.961671 0.000000 5.113529 5.025504 5.632102 6.165957 3.950173 3.462683 3.474903 2.283384 3.592858 6.738957 3.141042 3.460829 3.229246 2.612490 2.286024 4.098614 3.490475 3.961331 1.833748 2.478715 6.397396 6.137883 7.318376 8.258301 6.906375 0.977390 1.555800 0.000000 4.502825 3.611609 5.693858 4.903996 4.282956 4.760071 3.487141 3.887284 1.862008 3.160017 2.765785 1.802116 5.748732 5.405558 3.185138 6.306945 2.805212 3.003673 4.694583 5.328201 2.628700 2.952786 4.455307 5.356992 4.583742 4.374378 5.282668 4.441070 0.000000 5.452366 4.543454 6.653612 5.780990 5.201854 5.670055 4.353023 4.550301 2.543159 3.668145 3.438586 2.466748 6.612085 6.214372 3.761570 7.203099 3.519395 3.849580 5.332006 5.880959 3.149544 3.656950 4.998657 5.852954 5.270115 4.824851 5.736794 4.964216 0.961831 0.000000 4.178410 3.215936 5.408733 4.385651 4.262368 4.879403 3.595215 4.425833 2.317372 2.223502 3.163722 2.279371 6.017082 5.783988 3.795037 6.471035 3.131365 3.047551 5.288322 5.952446 1.639886 2.096619 3.697293 4.551558 3.898064 5.154011 6.028283 5.193288 1.001039 1.582099 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:-.9092,1.6204,-.1339;-.9372,.6252,-1.1644;-.504,2.8316,-.6491;-2.1629,1.6642,.4791;.1077,1.2126,.9013;1.0278,1.5603,.6894;.1654,.2153,1.2128;2.5908,-.6148,-1.3054;.7273,-1.8675,-1.4022;-3.2266,-1.3742,-.2666;.4044,-1.1453,1.6756;.082,-1.8426,1.0682;2.4619,2.0828,.2118;2.928,1.3792,-.2877;1.3722,-1.2835,1.7699;2.3211,2.8197,-.3929;1.1538,-1.1146,-1.8562;.4874,-.4104,-1.817;3.4199,-.2321,-.8904;4.1431,-.3916,-1.5047;-2.6762,-1.6666,-1.0232;-2.3229,-.84,-1.3812;-3.879,-.4284,1.1201;-4.7957,-.1554,1.2182;-3.3567,.389,1.0692;3.1394,-1.3098,1.6633;3.6752,-.8706,2.3302;3.4139,-.9466,.7984;-.4347,-2.853,-.3317;-.4868,-3.8129,-.3026;-1.3419,-2.5114,-.5812; 0.5610842 0.3777771 0.2991249 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= 3.64D-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 -1012.99976423740 -1013.04244606711 -0.042681829709 -1013.04266236897 -0.000216301862 -1013.04292939628 -0.000267027310 -1013.04294888140 -0.000019485116 -1013.04295017816 -0.000001296765 -1013.04295028956 -0.000000111400 -1013.04295030354 -0.000000013981 -1013.04295030370 -0.000000000160 -1013.04295030383 -0.000000000122 -1013.04295030 10 1.009737116235e+03 -4.569205936606e+03 1.462994981702e+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. PT3164.100S Fri Sep 30 00:49:51 2022 -24.65510 -24.64934 -24.64001 -19.16680 -19.15749 -19.15453 -19.14567 -19.14464 -19.13676 -19.13579 -19.13322 -19.12571 -6.86138 -1.20478 -1.16351 -1.15955 -1.06903 -1.05083 -1.04124 -1.03653 -1.03231 -1.02691 -1.01929 -1.01618 -1.00805 -0.59653 -0.59055 -0.57814 -0.56476 -0.56202 -0.55673 -0.55405 -0.55063 -0.54570 -0.53651 -0.52312 -0.50917 -0.49754 -0.45771 -0.45303 -0.44566 -0.43127 -0.42435 -0.41957 -0.41457 -0.40971 -0.40262 -0.39800 -0.39201 -0.38843 -0.37650 -0.37583 -0.37071 -0.35743 -0.34885 -0.34575 -0.34277 -0.33676 -0.33050 -0.32972 -0.32427 -0.01932 0.00310 0.01756 0.02339 0.02871 0.04645 0.05975 0.06678 0.07847 0.09061 0.09888 0.10072 0.10878 0.11845 0.12066 0.12588 0.12683 0.13552 0.14062 0.14959 0.15006 0.16199 0.16753 0.16973 0.17333 0.17832 0.18347 0.18627 0.19194 0.20076 0.20531 0.20835 0.21258 0.21964 0.22303 0.23032 0.23434 0.23963 0.24700 0.25006 0.25346 0.25459 0.25778 0.26218 0.26364 0.27066 0.28225 0.28532 0.28689 0.29184 0.29859 0.30424 0.30758 0.30999 0.31502 0.31716 0.33200 0.33614 0.34441 0.35072 0.36131 0.36767 0.38409 0.38795 0.39129 0.40292 0.40859 0.42603 0.42755 0.44062 0.44397 0.45131 0.46144 0.46458 0.47776 0.47881 0.48263 0.49702 0.50956 0.51297 0.52048 0.52532 0.52810 0.53688 0.54526 0.55018 0.55989 0.56550 0.57197 0.57429 0.58627 0.59316 0.60219 0.60685 0.61689 0.63687 0.63904 0.65004 0.66046 0.66151 0.66671 0.68288 0.68507 0.68997 0.69575 0.70719 0.71441 0.72485 0.74079 0.74670 0.75924 0.77158 0.77863 0.78680 0.79512 0.80639 0.81640 0.82045 0.82427 0.83789 0.83982 0.85044 0.86021 0.86303 0.87512 0.87683 0.89059 0.89631 0.90027 0.91292 0.91739 0.92227 0.92952 0.93827 0.94774 0.95872 0.96526 0.96569 0.97691 0.98246 0.99317 0.99967 1.00610 1.01396 1.01537 1.02652 1.03338 1.03625 1.04109 1.04579 1.05001 1.06850 1.07720 1.08362 1.08604 1.08922 1.09603 1.10298 1.10969 1.12003 1.12376 1.12764 1.13597 1.14223 1.15115 1.15553 1.15837 1.16894 1.17054 1.18484 1.19277 1.19979 1.20765 1.21150 1.22555 1.23530 1.24111 1.24897 1.25130 1.26566 1.27357 1.27924 1.28169 1.29037 1.30138 1.30751 1.31532 1.32682 1.33758 1.34727 1.34879 1.35156 1.36439 1.37057 1.38110 1.38861 1.39864 1.40589 1.41692 1.42076 1.42392 1.42681 1.44203 1.44941 1.45473 1.46878 1.47066 1.49377 1.49980 1.51387 1.51598 1.52327 1.53903 1.54486 1.55315 1.55425 1.56399 1.56976 1.57595 1.58496 1.59792 1.60066 1.62569 1.63135 1.63657 1.65219 1.66299 1.66765 1.68322 1.70395 1.70741 1.72410 1.74205 1.74774 1.76052 1.78466 1.80157 1.81046 1.82462 1.83174 1.85835 1.87354 1.89503 1.93005 1.93208 1.97819 1.99547 2.00136 2.02319 2.05012 2.07605 2.09243 2.10271 2.12361 2.14522 2.15505 2.16439 2.20701 2.22013 2.22886 2.23795 2.25464 2.26946 2.29169 2.31129 2.34163 2.37065 2.40926 2.52760 2.60848 2.62278 2.64718 2.69042 2.69245 2.70830 2.71170 2.72313 2.74599 2.75310 2.76508 2.77211 2.78745 2.81882 2.83922 2.84088 2.85993 2.87845 2.89442 2.92174 3.00202 3.00540 3.04546 3.05488 3.08933 3.13673 3.14615 3.16491 3.16724 3.18427 3.20103 3.22051 3.22211 3.24707 3.26216 3.27978 3.29146 3.29524 3.31436 3.32366 3.33060 3.34242 3.34952 3.36374 3.37764 3.37822 3.39134 3.40000 3.40704 3.42522 3.42814 3.43511 3.43827 3.44953 3.45070 3.46083 3.46190 3.47697 3.48604 3.49426 3.49862 3.51854 3.53267 3.53981 3.56440 3.57789 3.58658 3.60550 3.62362 3.65814 3.70341 3.74891 3.75575 3.80940 3.81641 3.82509 3.85945 3.90510 3.92360 3.99208 4.00267 4.00618 4.01268 4.02328 4.03048 4.09035 4.09307 4.10285 4.13803 4.14003 4.14964 4.16195 4.17134 4.18816 4.20193 4.21188 4.22253 4.24578 4.27172 4.31233 4.32110 4.32482 4.33334 4.34580 4.35180 4.37162 4.40374 4.42819 4.61887 4.62260 4.62706 4.63363 4.63844 4.64588 4.66570 4.67100 4.68313 4.69812 4.70758 4.72054 4.73791 4.75263 4.76068 4.76607 4.79387 4.80087 4.80552 4.81983 4.82820 4.83801 4.85551 4.86923 4.87303 4.89094 4.91381 4.92832 4.93912 4.95686 4.98802 5.00002 5.04379 5.06686 5.09282 5.09629 5.10126 5.10855 5.11038 5.12606 5.13496 5.14429 5.15803 5.16048 5.16739 5.17924 5.18573 5.19961 5.20457 5.22352 5.23304 5.24368 5.25247 5.25727 5.27661 5.28075 5.28548 5.29815 5.30666 5.31094 5.32924 5.35167 5.35745 5.36572 5.37209 5.38743 5.39492 5.39805 5.41432 5.42479 5.43136 5.44849 5.46140 5.46550 5.46908 5.48970 5.49154 5.50724 5.51112 5.52740 5.53578 5.55821 5.56106 5.56965 5.57296 5.58774 5.58816 5.59712 5.60903 5.62145 5.63288 5.64238 5.64998 5.69456 5.71727 5.72187 5.72922 5.75903 5.76454 5.76818 5.77064 5.78785 5.79734 5.80847 5.84889 5.86281 5.87997 5.89636 5.94859 6.09567 6.42277 6.47314 6.51379 6.52923 6.54173 6.61236 6.64792 6.65004 6.65649 6.65872 6.67396 6.71814 6.74282 6.76058 6.76971 6.78017 6.86983 6.88093 6.89881 6.90964 6.92869 6.95157 6.96744 6.97920 6.98312 6.99612 7.00326 7.00903 7.01337 7.02243 7.03269 7.03886 7.07395 7.08248 7.08992 7.09487 7.13178 7.16904 7.18403 7.23619 7.34534 7.37780 7.44233 7.45965 7.48094 7.66419 8.02418 8.05582 14.34136 14.35233 14.35579 14.36211 14.38357 14.38932 14.39328 14.39926 14.40487 14.40790 14.41060 14.41878 14.42780 14.42914 14.43362 14.43834 14.43927 14.44407 14.45588 14.45753 14.45973 14.46828 14.47695 14.48594 14.50431 14.51276 14.61416 14.64603 14.65461 14.65632 14.65932 14.66938 14.67394 14.68123 14.70430 14.77629 14.94490 15.01129 15.02636 15.03024 15.04901 15.05754 15.07617 15.08233 15.08902 16.00497 19.34309 19.35462 19.36925 19.37122 19.38608 19.39363 19.42753 19.43637 19.45233 19.47694 19.51606 19.58576 19.60115 19.63480 19.65954 49.98443 49.99567 50.00199 50.02890 50.03527 50.04003 50.05237 50.07746 50.11962 66.98722 67.07531 67.08756 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 1.210494 -0.459692 -0.372767 -0.442068 -1.151025 0.563675 0.680844 0.485929 0.340815 0.400467 -0.781345 0.378289 -0.672972 0.399892 0.420954 0.254319 -0.618272 0.279938 -0.760086 0.268504 -0.678693 0.281786 -0.639546 0.239085 0.387891 -0.623915 0.228705 0.379584 -0.757439 0.268105 0.488548 -0.00000 3.6112 -1.8176 -0.2740 4.0521 -57.6184 -80.9236 -84.6532 3.0165 -5.5921 -0.1271 16.7800 -6.5252 -10.2548 3.0165 -5.5921 -0.1271 7.0120 -46.8837 4.5355 8.5216 18.8902 7.6271 25.1563 13.0447 -7.6701 -3.4294 -1637.9982 -1170.0846 -680.2370 -76.0860 -173.0284 83.8564 4.3198 43.9437 -14.0433 -683.6712 -415.9122 -373.6773 -12.1600 -47.4004 -20.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429503 RMSD=3.075e-09 Dipole=-0.9034398,1.2593234,0.3734333 Quadrupole=6.1004689,-0.0649295,-6.0355394,-8.7928521,4.9702241,-1.4608479 PG=C01 [X(B1F3H18O9)] 0 0.2356168259 -1.4000956993 -1.1322446114 0 1.011056867 -0.1979808408 -1.2134993224 0 -0.369360393 -1.6621860602 -2.3412949935 0 1.059686802 -2.4338447608 -0.6831073713 0 -0.8613547327 -1.1974898372 -0.1184701271 0 -1.6955002265 -0.8149185955 -0.5308632702 0 -0.6545914987 -0.7125096525 0.7854224588 0 -1.4785870347 2.5175774705 -0.5565158193 0 0.6096606241 2.389483636 0.2645541756 0 3.371708254 -0.6418879891 0.8541920926 0 -0.5230151727 0.011739879 2.0426696658 0 0.2356356274 0.6301229656 2.0768737882 0 -2.9340520728 -0.1224663214 -1.2687958807 0 -2.8840959366 0.8518956065 -1.1690405866 0 -1.3303568906 0.5530215904 2.1836317386 0 -2.8646579577 -0.3192784402 -2.209461296 0 0.1344306128 2.3943362422 -0.5892975766 0 0.4251644679 1.5764078912 -1.0228648107 0 -2.4803751695 2.4736746219 -0.5301117634 0 -2.8092745788 3.303356706 -0.8895958606 0 3.2919606345 0.2623334583 0.484260271 0 2.8160890887 0.1273803645 -0.3474004712 0 3.062023261 -2.3721317382 1.2461185616 0 3.7044784765 -3.0814840119 1.1539206283 0 2.3321093918 -2.5872732041 0.6424864881 0 -2.785405273 1.5568392008 2.0828976727 0 -3.6517091014 1.1800030106 2.2626830609 0 -2.8342564735 1.962600403 1.195056193 0 1.5693969726 1.7958782339 1.7456394948 0 1.9601648161 2.360321449 2.4193031901 0 2.3069353708 1.245703313 1.3514018506