Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF10 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:.8881,-1.5902,-.1725;-.2406,-2.4272,-.1777;.9849,-.9736,1.0974;2.033,-2.298,-.4253;.6971,-.5547,-1.227;-.2465,-.3438,-1.6035;1.2931,.3091,-1.1839;-3.7842,.7106,1.9912;4.09,-.5486,.1437;-1.8939,-1.983,.0721;2.077,1.4963,-1.0159;1.5254,2.1397,-.5261;-1.5602,.0441,-2.1139;-2.2277,-.5743,-1.7968;2.8039,1.2223,-.4205;-1.8218,.9317,-1.7509;3.8259,.1994,.6875;3.1605,-.1734,1.2746;-3.0097,.6793,1.4272;-3.0075,-.1991,.9909;-2.8122,-1.6574,.0636;-3.3743,-2.4322,.1198;-2.2096,2.3072,-.8923;-2.6549,1.9687,-.104;-1.3803,2.6928,-.5636;-.4287,1.2905,2.2963;.0613,.4854,2.0917;-1.3616,1.0695,2.124;.245,2.9727,.4083;.0247,2.3864,1.184;.4229,3.848,.7581; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212018/Gau-6314.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212018/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF10/ #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 CONF10 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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 29 14 16 17 23 18 20 28 21 22 24 25 29 27 28 30 30 31 1.4051 1.4151 1.3695 1.4903 1.73 1.0376 1.0503 1.4618 1.4325 0.9586 0.9617 0.9744 0.9788 0.9788 1.7907 0.9636 0.994 1.8217 1.6673 0.9625 0.9808 1.8314 1.7392 0.9588 0.9667 0.9718 1.9144 0.9645 0.9741 1.626 0.997 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 15 8 8 20 10 10 20 16 16 24 23 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 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 10 6 7 7 12 15 15 14 16 16 17 15 18 18 20 28 28 20 22 22 24 25 25 29 28 30 30 25 30 31 30 31 31 108.5335 111.2843 107.9596 109.4902 109.938 109.6101 127.8932 120.9636 118.0114 111.335 107.1587 104.2303 107.337 109.7096 110.2351 105.7012 160.7027 104.2934 103.5039 101.5789 107.0243 119.7509 110.9819 112.4222 106.3782 125.4843 103.7784 107.6424 104.8456 162.6002 105.0496 106.0143 107.3962 105.911 106.8873 118.8283 96.9727 118.4217 107.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 2 11 13 19 19 26 5 5 2 11 13 19 19 26 6 7 10 12 16 20 28 30 6 7 10 12 16 20 28 30 13 11 21 29 23 21 26 29 13 11 21 29 23 21 26 29 10 9 13 2 3 3 1 1 10 9 13 2 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2694 170.5066 166.0433 171.4331 174.4407 172.1195 174.1154 176.8212 184.6777 177.2959 182.1475 184.459 186.8912 170.5039 174.2737 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 12 6 6 14 14 11 11 18 8 8 28 28 8 8 20 20 16 24 23 23 23 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 19 19 19 19 19 19 19 19 23 23 25 25 25 26 26 26 26 26 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 21 21 21 21 26 26 26 26 25 25 29 29 29 29 29 29 29 29 29 10 10 10 6 7 6 7 6 7 20 22 12 15 12 15 14 16 14 16 25 30 31 25 30 31 17 17 24 25 24 25 9 18 9 10 22 10 22 27 30 27 30 29 29 12 30 31 12 25 31 12 25 31 60.2543 -179.198 -58.8726 19.3933 162.5004 -98.8376 44.2695 140.7638 -76.1292 -28.864 -174.1599 -93.5991 19.141 50.8227 163.5628 -9.5508 106.2406 -153.5509 -37.7595 -45.445 55.1348 176.7653 -153.6735 -53.0937 68.5368 -5.0479 108.406 -88.9148 20.3394 26.588 135.8423 60.9713 -46.3769 107.3481 -137.0087 -3.7045 -2.6182 130.6861 122.8581 -127.7102 -4.7363 104.6954 -68.4605 41.5901 87.4978 -22.3289 -136.0845 -6.1764 101.222 -136.4446 -116.6665 -9.2682 113.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1094.9692849180 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= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00278 0.00323 0.00386 0.00407 0.00527 0.00623 0.00884 0.00945 0.00995 0.01269 0.01285 0.01453 0.01758 0.01977 0.02060 0.02186 0.02271 0.02488 0.02620 0.03143 0.03428 0.03589 0.03781 0.03965 0.04215 0.04775 0.05011 0.05212 0.05526 0.05764 0.05887 0.06126 0.06280 0.06651 0.07021 0.07162 0.07593 0.07670 0.08082 0.08578 0.09085 0.09149 0.09345 0.09445 0.10095 0.10627 0.11153 0.11487 0.11812 0.12147 0.12376 0.13111 0.13422 0.14494 0.14859 0.15573 0.15849 0.18606 0.19694 0.20321 0.22092 0.30951 0.35066 0.36719 0.41064 0.42110 0.42811 0.45326 0.47907 0.48436 0.49601 0.50474 0.51375 0.52199 0.52652 0.54184 0.54254 0.54615 0.55062 0.55094 0.55468 0.55680 0.55816 0.56425 0.60840 0.88248 -1.65856718e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66753 2.71586 2.59277 2.82209 3.28076 1.94685 1.96302 2.84196 2.79947 1.81832 1.81951 1.84801 1.84958 1.85251 3.45411 1.83159 1.87169 3.44042 3.25196 1.83138 1.85327 3.54114 3.40381 1.81869 1.83380 1.84114 3.61116 1.83316 1.84058 3.15174 1.88188 1.81841 1.89610 1.96883 1.87566 1.89830 1.89910 1.92459 2.34216 2.05897 2.01943 1.93488 1.92261 1.82604 1.86467 1.92581 1.92844 1.83993 2.77743 2.04475 1.83374 1.74699 1.86604 2.09055 1.92301 1.98758 1.86174 2.18625 1.79609 1.94134 1.83898 2.81297 1.84046 1.89046 1.94464 1.85402 1.80180 2.08290 1.64727 2.12569 1.87314 3.16457 3.10090 2.87615 2.89023 2.96967 2.97822 3.03416 2.98223 3.09764 3.21174 3.14954 3.14121 3.25292 3.29485 2.94393 2.99514 1.05500 -3.12209 -0.99702 0.38413 2.73467 -1.66595 0.68459 2.53656 -1.39609 -0.60955 3.07292 -1.64368 0.33840 0.73437 2.71644 -0.16527 1.85777 -2.53403 -0.51098 -0.70949 0.98113 3.04609 -2.61827 -0.92765 1.13731 -0.26257 1.77618 -1.60739 0.31842 0.40948 2.33529 1.66224 -0.30706 1.96930 -2.26988 0.10745 0.06555 2.44288 2.17109 -2.12857 -0.04915 1.93438 -1.10016 0.83387 1.37826 -0.45707 -2.43811 -0.07871 1.77596 -2.33015 -2.05131 -0.19664 1.98044 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00012 0.00055 -0.00008 0.00002 0.00028 0.00003 -0.00001 -0.00000 -0.00005 0.00001 -0.00002 -0.00024 0.00001 -0.00005 0.00018 0.00034 -0.00002 -0.00003 0.00034 0.00033 -0.00002 -0.00002 -0.00005 0.00068 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00010 -0.00001 0.00011 -0.00003 0.00007 -0.00003 0.00058 -0.00007 -0.00009 0.00008 -0.00040 -0.00009 0.00003 -0.00001 0.00005 -0.00002 0.00002 -0.00021 -0.00003 0.00002 0.00000 -0.00027 0.00032 -0.00025 0.00011 -0.00012 0.00016 -0.00007 0.00007 -0.00007 -0.00003 -0.00044 -0.00014 0.00000 0.00048 -0.00021 -0.00010 -0.00009 0.00009 -0.00001 -0.00010 -0.00030 0.00048 -0.00011 0.00023 -0.00002 -0.00016 -0.00015 -0.00007 0.00063 0.00035 -0.00005 -0.00007 0.00024 0.00018 0.00085 0.00073 0.00076 -0.00016 -0.00022 -0.00013 -0.00019 -0.00012 -0.00018 -0.00089 -0.00052 0.00070 0.00053 0.00063 0.00046 -0.00030 -0.00033 -0.00010 -0.00013 -0.00016 -0.00009 0.00044 -0.00006 0.00001 0.00053 -0.00119 -0.00166 -0.00005 0.00007 -0.00007 0.00004 0.00094 0.00105 -0.00011 0.00036 0.00004 0.00032 -0.00000 0.00012 -0.00042 0.00009 -0.00046 -0.00027 -0.00008 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1.85388 1.80229 2.08281 1.64716 2.12564 1.87317 3.16454 3.10099 2.87604 2.89071 2.96975 2.97841 3.03421 2.98204 3.09740 3.21168 3.15017 3.14123 3.25299 3.29458 2.94434 2.99543 1.05597 -3.12122 -0.99611 0.38376 2.73422 -1.66628 0.68419 2.53627 -1.39645 -0.61033 3.07238 -1.64308 0.33882 0.73494 2.71684 -0.16572 1.85752 -2.53435 -0.51111 -0.70988 0.98077 3.04617 -2.61854 -0.92789 1.13750 -0.26374 1.77464 -1.60741 0.31842 0.40975 2.33558 1.66333 -0.30577 1.96909 -2.26970 0.10734 0.06578 2.44281 2.17124 -2.12885 -0.04912 1.93398 -1.10018 0.83393 1.37838 -0.45740 -2.43839 -0.07853 1.77601 -2.33010 -2.05076 -0.19622 1.98085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.001357 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.930596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 29 14 16 17 23 18 20 28 21 22 24 25 29 27 28 30 30 31 1.4116 1.4372 1.372 1.4934 1.7361 1.0302 1.0388 1.5039 1.4814 0.9622 0.9628 0.9779 0.9788 0.9803 1.8278 0.9692 0.9905 1.8206 1.7209 0.9691 0.9807 1.8739 1.8012 0.9624 0.9704 0.9743 1.9109 0.9701 0.974 1.6678 0.9958 0.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 15 8 8 20 10 10 20 16 16 24 23 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 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 10 6 7 7 12 15 15 14 16 16 17 15 18 18 20 28 28 20 22 22 24 25 25 29 28 30 30 25 30 31 30 31 31 108.6384 112.8057 107.4677 108.7648 108.8104 110.2706 134.196 117.9705 115.7048 110.8602 110.1576 104.6245 106.8379 110.3407 110.4913 105.42 159.1352 117.1554 105.0654 100.0952 106.9164 119.7795 110.1805 113.8799 106.6696 125.2627 102.9081 111.2308 105.3658 161.1715 105.4506 108.3156 111.4196 106.2275 103.2357 119.3416 94.3814 121.793 107.3228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 2 11 13 19 19 26 5 5 2 11 13 19 19 6 7 10 12 16 20 28 30 6 7 10 12 16 20 28 13 11 21 29 23 21 26 29 13 11 21 29 23 21 26 10 9 13 2 3 3 1 1 10 9 13 2 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6684 164.7914 165.5982 170.1498 170.6396 173.8443 170.8689 177.4814 184.0189 180.4553 179.9781 186.3787 188.7813 168.6747 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 12 6 6 14 14 11 11 18 8 8 28 28 8 8 20 20 16 24 23 23 23 27 27 27 28 28 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 19 19 19 19 19 19 19 19 23 23 25 25 25 26 26 26 26 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 21 21 21 21 26 26 26 26 25 25 29 29 29 29 29 29 29 29 10 10 10 6 7 6 7 6 7 20 22 12 15 12 15 14 16 14 16 25 30 31 25 30 31 17 17 24 25 24 25 9 18 9 10 22 10 22 27 30 27 30 29 29 12 30 31 12 25 31 12 25 60.4472 -178.8824 -57.1252 22.0088 156.6848 -95.4517 39.2243 145.3342 -79.9898 -34.9247 176.0653 -94.1761 19.3886 42.0761 155.6408 -9.4696 106.4423 -145.1891 -29.2772 -40.6505 56.2146 174.5283 -150.0156 -53.1505 65.1633 -15.0444 101.7677 -92.0968 18.2439 23.4613 133.802 95.2395 -17.5931 112.8326 -130.0546 6.1565 3.7556 139.9666 124.394 -121.9581 -2.8159 110.832 -63.0347 47.777 78.9684 -26.1881 -139.6935 -4.5097 101.7548 -133.5077 -117.5312 -11.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338502279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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3.233522 0.000000 3.051954 3.532002 1.847389 4.112212 3.446274 3.636543 3.370929 3.921608 4.534503 3.733610 3.694568 3.356020 4.327829 4.380105 3.619378 4.134232 3.722473 3.043135 3.213252 3.398355 4.120474 4.980548 4.039107 3.673176 3.678086 0.970064 0.000000 4.104926 4.194020 3.195012 5.348238 4.242114 4.051018 4.253310 2.495671 6.030985 3.712189 4.607320 4.050595 4.193097 4.094014 4.778813 3.766697 5.192749 4.568548 1.873892 2.396085 3.717851 4.560045 3.253501 2.600672 3.095489 0.973993 1.546968 0.000000 4.759220 5.533747 4.098003 5.749828 4.080192 4.036330 3.401297 4.997890 5.348375 5.619027 2.786488 1.827835 4.360026 4.908572 3.217291 3.695681 4.465363 4.419417 4.249062 4.757983 5.726963 6.685196 2.850495 3.118108 1.910946 2.650044 3.064677 3.103400 0.000000 4.365528 5.049469 3.497109 5.418192 3.982771 3.978428 3.458922 4.351120 5.172722 5.084303 3.107205 2.272930 4.367003 4.747538 3.351427 3.773895 4.250262 4.026264 3.629111 4.160434 5.220185 6.167479 2.997961 2.962333 2.221303 1.667831 2.177048 2.217388 0.995848 0.000000 5.637352 6.449529 4.870226 6.565371 4.998285 4.990478 4.255564 5.525459 5.798360 6.523863 3.418519 2.447581 5.281094 5.827449 3.736148 4.564131 4.895756 4.962869 4.880317 5.500233 6.602628 7.554350 3.509428 3.750612 2.552495 3.173999 3.712450 3.684617 0.962259 1.577439 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:-1.3026,-1.4114,-.0073;-.3489,-2.4343,-.1994;-1.2436,-.5123,-1.1269;-2.5827,-1.8922,.1056;-.9186,-.6669,1.229;.0615,-.722,1.5414;-1.2745,.3066,1.2975;3.8549,.1015,-1.9171;-4.3619,.6224,-.5008;1.3776,-2.4608,-.38;-1.7805,1.6989,1.2812;-1.0933,2.3035,.9345;1.4979,-.7307,1.9869;2.005,-1.3801,1.4765;-2.5084,1.69,.6247;1.9245,.1431,1.7991;-3.5624,1.1033,-.7389;-2.9767,.4391,-1.1327;3.1046,.1292,-1.3153;2.9348,-.7931,-1.0283;2.3395,-2.3179,-.2767;2.7576,-3.1804,-.3636;2.5933,1.5853,1.14;2.9403,1.2913,.2828;1.8966,2.2326,.9283;.6437,1.3895,-1.931;-.0203,.6932,-1.8075;1.5057,.942,-1.8581;.3664,3.0437,.1207;.4431,2.5249,-.7258;.3522,3.9765,-.1152; 0.5418156 0.4159518 0.3193369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 1.95659469e+00 5.01643306e-02 -1.22446761e+00 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 0.000378881 0.000114490 -0.003389748 -0.008225262 -0.002056633 -0.001243507 0.000731859 0.008001845 0.006887027 0.008644352 -0.002146205 -0.000938505 -0.000681590 0.002085672 -0.001941450 0.003484316 -0.001556773 0.001862890 -0.002302029 -0.003638901 0.000465399 -0.002894906 0.000007117 0.002149802 0.001766308 -0.003254061 -0.001439392 0.003724814 -0.002609261 -0.000068167 0.000836840 0.001174654 -0.001349048 -0.000115376 0.001387840 0.000720514 -0.000356265 0.000289686 -0.001926642 -0.002924189 -0.001980799 0.001266095 0.001682541 0.000768871 0.001152203 -0.000865973 -0.000217854 -0.000544089 -0.000157297 0.003195332 -0.001690405 -0.003388288 -0.002459106 0.002741517 0.002940604 0.004070434 -0.001987646 -0.001219017 -0.002609251 -0.000557559 -0.000230625 0.004278943 -0.001861210 -0.002117723 -0.002690914 0.000218001 -0.000402062 0.000276562 -0.002576960 -0.001708396 -0.001120490 0.003876493 0.002485928 0.002090328 0.001417992 0.000378438 0.002323012 0.000348237 0.002666080 -0.005225245 -0.000879628 -0.002308770 -0.001116433 0.000136072 -0.000663880 -0.000684392 -0.003853521 0.000133704 0.000200161 0.001918087 0.000706984 0.003101368 0.001087148 0.008644352 0.002600079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99475002180 -1012.99475087226 -0.000000850461 -1012.99475085794 0.000000014321 -1012.99475089171 -0.000000033763 -1012.99475089187 -0.000000000160 -1012.99475089193 -0.000000000066 -1012.99475089 6 1.009880661791e+03 -4.594229418952e+03 1.475096779186e+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) PT25643.200S Thu Sep 29 21:45:57 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 1.064768 -0.414187 -0.459557 -0.381510 -0.990614 0.601276 0.525937 0.310799 0.260852 0.292546 -0.725809 0.399892 -0.697554 0.296185 0.386536 0.415557 -0.514234 0.267872 -0.733891 0.400766 -0.662544 0.321377 -0.628442 0.316754 0.355166 -0.607868 0.285225 0.367201 -0.764675 0.406697 0.305480 -0.00000 -24.66491 -24.66313 -24.64267 -19.17615 -19.16816 -19.16581 -19.14991 -19.14302 -19.13689 -19.13517 -19.13395 -19.12768 -6.87731 -1.21580 -1.17678 -1.16459 -1.06863 -1.06708 -1.05431 -1.04309 -1.03560 -1.02977 -1.02234 -1.01609 -1.01175 -0.60701 -0.59444 -0.58949 -0.58107 -0.56692 -0.56074 -0.55492 -0.54782 -0.54653 -0.54112 -0.53491 -0.51443 -0.50851 -0.46735 -0.45036 -0.44496 -0.43642 -0.43015 -0.42869 -0.42266 -0.41600 -0.41131 -0.40177 -0.39746 -0.39092 -0.38520 -0.38039 -0.37247 -0.36983 -0.36082 -0.34579 -0.34062 -0.33863 -0.33370 -0.32972 -0.32157 -0.02660 -0.00198 0.01157 0.02156 0.04012 0.04976 0.05893 0.07135 0.08211 0.08943 0.09553 0.10088 0.10700 0.10893 0.12324 0.12451 0.13402 0.14458 0.14627 0.14980 0.15369 0.16237 0.16789 0.17267 0.17875 0.18299 0.19174 0.19752 0.19834 0.20129 0.21088 0.21472 0.21994 0.22109 0.22699 0.23283 0.23496 0.23821 0.24082 0.24489 0.25073 0.25410 0.26028 0.26632 0.27172 0.27665 0.27847 0.28929 0.29406 0.29906 0.30531 0.31119 0.31343 0.31842 0.32484 0.33365 0.34457 0.35313 0.35965 0.36949 0.38032 0.38175 0.38896 0.39856 0.40936 0.41995 0.43632 0.43893 0.46086 0.47238 0.47465 0.48877 0.49610 0.50423 0.51383 0.52854 0.53770 0.54174 0.55058 0.55735 0.56472 0.57137 0.57720 0.59120 0.59463 0.61217 0.61824 0.62009 0.62314 0.64255 0.65400 0.66020 0.67271 0.68664 0.70556 0.79491 0.90713 0.92763 0.93938 0.94789 0.95756 0.96857 0.97278 0.98264 0.98472 0.99910 1.00296 1.01581 1.01924 1.02402 1.03411 1.03799 1.04542 1.05064 1.05967 1.06461 1.07236 1.07513 1.09179 1.09835 1.10347 1.11498 1.12918 1.13913 1.19174 1.22018 1.23241 1.23569 1.25525 1.26206 1.27362 1.28389 1.28849 1.30033 1.31023 1.31516 1.32267 1.33964 1.34748 1.35756 1.36305 1.36820 1.37575 1.39349 1.39903 1.41710 1.42583 1.42981 1.43919 1.44960 1.46093 1.46437 1.47335 1.48172 1.49041 1.49933 1.52396 1.53048 1.53920 1.55497 1.56813 1.58405 1.58660 1.59662 1.60129 1.62849 1.64259 1.65608 1.67736 1.68587 1.69389 1.71502 1.72777 1.74257 1.75494 1.76271 1.77335 1.78604 1.81459 1.85407 1.89110 1.96578 1.98935 1.99961 2.01344 2.01647 2.02552 2.09409 2.12850 2.14080 2.15487 2.17213 2.22652 2.24651 2.25327 2.26511 2.28040 2.28812 2.30353 2.33027 2.34267 2.35156 2.38679 2.40560 2.41716 2.43509 2.47635 2.49617 2.50758 2.53608 2.62036 2.62766 2.64076 2.65529 2.66754 2.68452 2.71677 2.73708 2.76095 2.78978 2.80215 2.81231 2.87451 2.89385 3.04934 3.06110 3.06985 3.08818 3.10125 3.10204 3.11130 3.11576 3.12009 3.12916 3.15042 3.16041 3.17124 3.18875 3.19372 3.22044 3.24472 3.26236 3.27538 3.29283 3.29778 3.30719 3.32012 3.32338 3.32861 3.34005 3.47401 3.63378 3.65704 3.67647 3.68842 3.69760 3.70963 3.73031 3.75272 3.77375 3.79335 3.80342 3.81128 3.81433 3.82722 3.83916 3.86985 3.87511 3.88715 3.89011 3.89624 3.89925 3.91476 3.92012 3.92828 3.93035 3.94998 3.97931 4.07925 4.22676 4.25108 4.37803 4.64789 4.66508 4.95814 4.97307 4.99185 4.99674 5.00276 5.01639 5.03306 5.06441 5.08624 5.34392 5.35702 5.37068 5.38648 5.39670 5.42090 5.46134 5.47079 5.56791 5.61275 5.62574 5.63704 5.65230 5.67018 5.67474 5.69198 5.72773 5.81901 6.32877 6.33366 6.36999 6.40936 6.42295 6.47077 6.53267 6.65097 6.67393 14.55903 49.86466 49.86647 49.87779 49.88939 49.89435 49.92216 49.93488 49.94601 49.96272 66.82491 66.84230 66.85617 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 1.040012 -0.434244 -0.455332 -0.354875 -0.936247 0.599046 0.525420 0.313702 0.266676 0.299184 -0.707644 0.390796 -0.701813 0.312020 0.375485 0.400986 -0.560987 0.285734 -0.719328 0.386104 -0.664995 0.320752 -0.636092 0.318093 0.352777 -0.616905 0.286558 0.356848 -0.742546 0.396007 0.304807 -0.00000 1.67378430e+00 -6.97576847e-02 -1.28107630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2543 -0.1773 -3.2562 5.3604 -68.1315 -71.9760 -91.6192 -12.1290 -10.1908 1.0825 9.1107 5.2662 -14.3769 -12.1290 -10.1908 1.0825 13.7801 17.9642 -20.8075 49.4660 -35.8592 -49.0417 8.3518 -15.6733 -10.8588 -4.3417 -1643.9892 -1086.9629 -769.2985 -102.2455 -170.1537 -108.9904 -3.9566 -45.6046 26.2428 -590.7479 -450.0047 -393.2857 1.4028 -27.2717 9.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9947509 7.986E-9 1.657E-5 10.6652441,-0.3982746,-10.2669695,8.5398636,-6.1564983,2.5714935 C01 [X(B1F3H18O9)] -1.6579934 0.1069033 1.2989249 -0.000006604 -0.000072632 -0.000020111 0.000019909 0.000038691 0.000007060 0.000002610 0.000012611 0.000019863 -0.000011638 0.000015477 0.000001848 0.000007534 -0.000005925 0.000006472 0.000012680 0.000015171 -0.000007595 -0.000006037 0.000006722 -0.000009727 -0.000003051 -0.000001538 -0.000000479 -0.000005313 0.000011209 -0.000014233 -0.000020529 -0.000013099 -0.000007055 -0.000005114 -0.000018557 -0.000009363 -0.000025241 0.000030050 0.000016830 -0.000004355 -0.000024650 0.000020846 0.000001264 0.000011903 -0.000015200 0.000002291 0.000003786 -0.000017054 0.000001347 0.000022271 0.000005689 0.000020195 -0.000010528 0.000031330 -0.000008557 0.000006861 -0.000005006 0.000017782 0.000002975 0.000017151 0.000000822 -0.000013798 -0.000020681 -0.000012551 0.000024327 0.000020801 0.000013689 -0.000013800 -0.000007478 -0.000007736 0.000001145 -0.000014714 -0.000001919 -0.000001843 0.000005116 -0.000004282 -0.000018254 -0.000002972 0.000016728 -0.000026463 0.000021262 0.000001621 -0.000002177 0.000001292 -0.000015254 0.000010400 -0.000014373 0.000040658 -0.000017693 -0.000001980 -0.000015939 0.000029049 -0.000016187 -0.000005011 -0.000001691 0.000008651 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:.9181,-1.5915,-.2167;-.2407,-2.3954,-.1563;1.0511,-.8834,1.0268;2.0601,-2.3202,-.434;.7195,-.6007,-1.3162;-.2458,-.3895,-1.6079;1.2834,.2689,-1.2464;-3.7898,.7135,2.0325;4.3487,-.3836,.4982;-1.9313,-2.0672,.0629;2.0861,1.4957,-1.0337;1.5476,2.1769,-.582;-1.6444,-.0126,-2.0122;-2.2874,-.6041,-1.5925;2.7883,1.2261,-.4051;-1.8677,.8947,-1.6837;3.6742,.2199,.8267;2.9523,-.3507,1.1309;-3.0471,.6663,1.4225;-3.0842,-.2157,.9954;-2.8365,-1.7013,.0074;-3.4366,-2.4529,-.0259;-2.2046,2.331,-.7977;-2.6154,1.9936,.0141;-1.3832,2.7683,-.5089;-.3729,1.2427,2.157;.1207,.4441,1.9128;-1.3122,1.0131,2.0399;.2823,3.0882,.3717;.0851,2.476,1.132;.5014,3.9475,.7451; Gaussian 16 GINC-CIBELES2-025 LAMSABHI Optimization 9Agua-BF3 CONF10 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:.9181,-1.5915,-.2167;-.2407,-2.3954,-.1563;1.0511,-.8834,1.0268;2.0601,-2.3202,-.434;.7195,-.6007,-1.3162;-.2458,-.3895,-1.6079;1.2834,.2689,-1.2464;-3.7898,.7135,2.0325;4.3487,-.3836,.4982;-1.9313,-2.0672,.0629;2.0861,1.4957,-1.0337;1.5476,2.1769,-.582;-1.6444,-.0126,-2.0122;-2.2874,-.6041,-1.5925;2.7883,1.2261,-.4051;-1.8677,.8948,-1.6837;3.6742,.2199,.8267;2.9523,-.3507,1.1309;-3.0471,.6663,1.4225;-3.0842,-.2157,.9954;-2.8365,-1.7013,.0074;-3.4366,-2.4529,-.0259;-2.2046,2.331,-.7977;-2.6154,1.9936,.0141;-1.3832,2.7683,-.5089;-.3729,1.2427,2.157;.1207,.4441,1.9128;-1.3122,1.0131,2.0399;.2823,3.0882,.3717;.0851,2.476,1.132;.5014,3.9475,.7451; Optimization 9Agua-BF3 CONF10 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/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 19 20 21 23 23 25 26 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 29 14 16 17 23 18 20 28 21 22 24 25 29 27 28 30 30 31 1.4116 1.4372 1.372 1.4934 1.7361 1.0302 1.0388 1.5039 1.4814 0.9622 0.9628 0.9779 0.9788 0.9803 1.8278 0.9692 0.9905 1.8206 1.7209 0.9691 0.9807 1.8739 1.8012 0.9624 0.9704 0.9743 1.9109 0.9701 0.974 1.6678 0.9958 0.9623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 15 8 8 20 10 10 20 16 16 24 23 27 27 28 12 12 12 25 25 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 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 10 6 7 7 12 15 15 14 16 16 17 15 18 18 20 28 28 20 22 22 24 25 25 29 28 30 30 25 30 31 30 31 31 108.6384 112.8057 107.4677 108.7648 108.8104 110.2706 134.196 117.9705 115.7048 110.8602 110.1576 104.6245 106.8379 110.3407 110.4913 105.42 159.1352 117.1554 105.0654 100.0952 106.9164 119.7795 110.1805 113.8799 106.6696 125.2627 102.9081 111.2308 105.3658 161.1715 105.4506 108.3156 111.4196 106.2275 103.2357 119.3416 94.3814 121.793 107.3228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 2 11 13 19 19 26 5 5 2 11 13 19 19 26 6 7 10 12 16 20 28 30 6 7 10 12 16 20 28 30 13 11 21 29 23 21 26 29 13 11 21 29 23 21 26 29 10 9 13 2 3 3 1 1 10 9 13 2 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.3163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6684 164.7914 165.5982 170.1498 170.6396 173.8443 170.8689 177.4814 184.0189 180.4553 179.9781 186.3787 188.7813 168.6747 171.6089 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 12 6 6 14 14 11 11 18 8 8 28 28 8 8 20 20 16 24 23 23 23 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 19 19 19 19 19 19 19 19 23 23 25 25 25 26 26 26 26 26 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 29 29 29 29 29 29 15 15 23 23 23 23 17 17 17 21 21 21 21 26 26 26 26 25 25 29 29 29 29 29 29 29 29 29 10 10 10 6 7 6 7 6 7 20 22 12 15 12 15 14 16 14 16 25 30 31 25 30 31 17 17 24 25 24 25 9 18 9 10 22 10 22 27 30 27 30 29 29 12 30 31 12 25 31 12 25 31 60.4472 -178.8824 -57.1252 22.0088 156.6848 -95.4517 39.2243 145.3342 -79.9898 -34.9247 176.0653 -94.1761 19.3886 42.0761 155.6408 -9.4696 106.4423 -145.1891 -29.2772 -40.6505 56.2146 174.5283 -150.0156 -53.1505 65.1633 -15.0444 101.7677 -92.0968 18.2439 23.4613 133.802 95.2395 -17.5931 112.8326 -130.0546 6.1565 3.7556 139.9666 124.394 -121.9581 -2.8159 110.832 -63.0347 47.777 78.9684 -26.1881 -139.6935 -4.5097 101.7548 -133.5077 -117.5312 -11.2668 113.4708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00046 0.00084 0.00143 0.00219 0.00267 0.00288 0.00361 0.00462 0.00476 0.00531 0.00615 0.00652 0.00711 0.00805 0.00824 0.00929 0.01014 0.01106 0.01146 0.01183 0.01220 0.01320 0.01384 0.01462 0.01489 0.01533 0.01670 0.01764 0.01837 0.01862 0.01971 0.02067 0.02310 0.02418 0.02529 0.02552 0.02665 0.02791 0.03091 0.03352 0.03458 0.03588 0.04046 0.04203 0.04835 0.05495 0.05916 0.06020 0.06663 0.07139 0.07373 0.07746 0.08201 0.08362 0.08737 0.09467 0.10446 0.10712 0.12958 0.13970 0.15266 0.21692 0.25517 0.27416 0.28291 0.28619 0.34990 0.39232 0.41001 0.42486 0.43793 0.46689 0.47743 0.48596 0.48940 0.49536 0.49850 0.50299 0.50378 0.50403 0.51581 0.53830 0.53931 0.53978 0.54000 0.82652 Angle between quadratic step and forces= 71.61 degrees. 1 2 3 0.00205979 0.00000877 0.00000000 0.00000383 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66753 2.71586 2.59277 2.82209 3.28076 1.94685 1.96302 2.84196 2.79947 1.81832 1.81951 1.84801 1.84958 1.85251 3.45411 1.83159 1.87169 3.44042 3.25196 1.83138 1.85327 3.54114 3.40381 1.81869 1.83380 1.84114 3.61116 1.83316 1.84058 3.15174 1.88188 1.81841 1.89610 1.96883 1.87566 1.89830 1.89910 1.92459 2.34216 2.05897 2.01943 1.93488 1.92261 1.82604 1.86467 1.92581 1.92844 1.83993 2.77743 2.04475 1.83374 1.74699 1.86604 2.09055 1.92301 1.98758 1.86174 2.18625 1.79609 1.94134 1.83898 2.81297 1.84046 1.89046 1.94464 1.85402 1.80180 2.08290 1.64727 2.12569 1.87314 3.16457 3.10090 2.87615 2.89023 2.96967 2.97822 3.03416 2.98223 3.09764 3.21174 3.14954 3.14121 3.25292 3.29485 2.94393 2.99514 1.05500 -3.12209 -0.99702 0.38413 2.73467 -1.66595 0.68459 2.53656 -1.39609 -0.60955 3.07292 -1.64368 0.33840 0.73437 2.71644 -0.16527 1.85777 -2.53403 -0.51098 -0.70949 0.98113 3.04609 -2.61827 -0.92765 1.13731 -0.26257 1.77618 -1.60739 0.31842 0.40948 2.33529 1.66224 -0.30706 1.96930 -2.26988 0.10745 0.06555 2.44288 2.17109 -2.12857 -0.04915 1.93438 -1.10016 0.83387 1.37826 -0.45707 -2.43811 -0.07871 1.77596 -2.33015 -2.05131 -0.19664 1.98044 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00013 0.00013 0.00047 -0.00015 0.00008 0.00035 -0.00042 0.00001 -0.00001 -0.00006 0.00014 -0.00005 -0.00185 -0.00006 0.00004 0.00138 -0.00039 0.00003 0.00006 -0.00052 -0.00078 0.00001 0.00003 -0.00004 0.00125 0.00001 0.00003 0.00049 -0.00005 0.00000 0.00001 0.00010 -0.00003 0.00004 -0.00016 0.00004 0.00376 0.00016 0.00052 -0.00038 0.00005 0.00002 -0.00006 0.00083 0.00005 0.00009 -0.00084 -0.00097 0.00004 -0.00084 -0.00005 -0.00039 0.00106 -0.00178 -0.00007 0.00147 -0.00023 -0.00052 -0.00009 0.00026 0.00019 -0.00011 -0.00053 -0.00101 0.00107 0.00075 -0.00022 -0.00033 -0.00010 0.00043 0.00059 0.00025 0.00019 0.00004 -0.00061 0.00130 -0.00008 -0.00023 -0.00019 0.00173 0.00039 0.00021 -0.00067 0.00040 0.00042 0.00533 0.00544 0.00554 -0.00292 -0.00272 -0.00282 -0.00262 -0.00279 -0.00259 -0.00455 -0.00396 0.00201 0.00205 0.00247 0.00252 -0.00100 -0.00035 -0.00150 -0.00086 -0.00225 -0.00239 -0.00119 -0.00240 -0.00254 -0.00134 -0.00195 -0.00192 0.00051 0.00012 0.00152 0.00113 -0.00037 0.00052 -0.00088 0.00053 -0.00062 0.00054 -0.00060 0.00039 0.00049 -0.00031 -0.00020 -0.00127 -0.00181 0.00238 0.00149 0.00188 0.00176 0.00076 0.00035 0.00180 0.00080 0.00039 -0.00009 0.00010 -0.00013 0.00013 0.00047 -0.00015 0.00008 0.00035 -0.00042 0.00001 -0.00001 -0.00006 0.00014 -0.00005 -0.00185 -0.00006 0.00004 0.00138 -0.00039 0.00003 0.00006 -0.00052 -0.00078 0.00001 0.00003 -0.00004 0.00125 0.00001 0.00003 0.00049 -0.00005 0.00000 0.00001 0.00010 -0.00003 0.00004 -0.00016 0.00004 0.00376 0.00016 0.00052 -0.00038 0.00004 0.00002 -0.00006 0.00083 0.00005 0.00009 -0.00084 -0.00097 0.00004 -0.00084 -0.00005 -0.00039 0.00106 -0.00178 -0.00007 0.00147 -0.00023 -0.00052 -0.00009 0.00026 0.00019 -0.00011 -0.00052 -0.00101 0.00106 0.00075 -0.00022 -0.00033 -0.00010 0.00043 0.00059 0.00025 0.00019 0.00004 -0.00061 0.00130 -0.00008 -0.00023 -0.00019 0.00173 0.00039 0.00021 -0.00067 0.00040 0.00043 0.00533 0.00544 0.00554 -0.00292 -0.00272 -0.00282 -0.00262 -0.00279 -0.00259 -0.00455 -0.00396 0.00201 0.00206 0.00247 0.00252 -0.00100 -0.00036 -0.00150 -0.00086 -0.00225 -0.00239 -0.00119 -0.00240 -0.00254 -0.00134 -0.00195 -0.00192 0.00051 0.00012 0.00152 0.00113 -0.00037 0.00052 -0.00088 0.00053 -0.00062 0.00054 -0.00060 0.00038 0.00049 -0.00031 -0.00020 -0.00127 -0.00181 0.00238 0.00149 0.00188 0.00176 0.00076 0.00035 0.00180 0.00080 0.00039 2.66743 2.71597 2.59264 2.82222 3.28123 1.94670 1.96310 2.84232 2.79906 1.81833 1.81951 1.84795 1.84972 1.85246 3.45226 1.83153 1.87174 3.44180 3.25157 1.83141 1.85332 3.54062 3.40303 1.81870 1.83382 1.84110 3.61241 1.83317 1.84061 3.15224 1.88183 1.81841 1.89610 1.96893 1.87563 1.89834 1.89894 1.92463 2.34592 2.05913 2.01995 1.93449 1.92266 1.82606 1.86461 1.92664 1.92849 1.84001 2.77660 2.04378 1.83377 1.74615 1.86599 2.09016 1.92407 1.98580 1.86167 2.18772 1.79586 1.94083 1.83889 2.81323 1.84065 1.89036 1.94412 1.85301 1.80287 2.08365 1.64705 2.12536 1.87304 3.16500 3.10149 2.87640 2.89042 2.96971 2.97762 3.03546 2.98214 3.09741 3.21155 3.15127 3.14160 3.25314 3.29418 2.94433 2.99557 1.06033 -3.11664 -0.99149 0.38121 2.73195 -1.66877 0.68197 2.53377 -1.39868 -0.61410 3.06896 -1.64167 0.34045 0.73684 2.71896 -0.16628 1.85741 -2.53553 -0.51184 -0.71174 0.97874 3.04491 -2.62067 -0.93019 1.13598 -0.26452 1.77427 -1.60688 0.31854 0.41100 2.33642 1.66187 -0.30654 1.96842 -2.26935 0.10683 0.06609 2.44228 2.17147 -2.12808 -0.04945 1.93418 -1.10144 0.83205 1.38064 -0.45558 -2.43623 -0.07695 1.77671 -2.32980 -2.04951 -0.19584 1.98083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.008955 0.002060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.015589e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.2912300136 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) -0.0340029302 0.000000 1.411594 0.000000 1.437174 2.314042 0.000000 1.372035 2.318724 2.283982 0.000000 1.493386 2.342720 2.383219 2.352113 0.000000 2.175950 2.476007 2.977805 3.228429 1.030228 0.000000 2.157542 3.257259 2.559151 2.822546 1.038786 1.703705 0.000000 5.704043 5.201236 5.195734 7.036242 5.768401 5.198920 6.056900 0.000000 3.706623 5.053492 3.376852 3.139532 4.063304 5.054178 3.586842 8.354170 0.000000 2.902319 1.736104 3.350424 4.030208 3.328561 2.906376 4.184026 3.881469 6.516292 0.000000 3.400382 4.617823 3.313096 3.862814 2.518394 3.053100 1.481417 6.673708 3.316305 5.480515 0.000000 3.838128 4.928070 3.492921 4.528677 2.990011 3.294769 2.037614 6.120871 3.945811 5.525557 0.978755 0.000000 3.504760 3.330583 4.154484 4.641072 2.533415 1.503902 3.039367 4.635676 6.508224 2.934268 4.141134 4.126565 0.000000 3.625373 3.075869 4.252616 4.815464 3.019562 2.052924 3.692235 4.139317 6.961148 2.237892 4.883514 4.843822 0.969237 0.000000 3.387073 4.727798 3.085122 3.620389 2.906470 3.641829 1.972039 7.033895 2.416970 5.774058 0.980309 1.573157 4.875090 5.524743 0.000000 4.011757 3.975605 4.362107 5.227369 3.010757 2.070171 3.242238 4.187805 6.711033 3.439197 4.051627 3.810760 0.990458 1.559146 4.839737 0.000000 3.459189 4.809596 2.852665 3.262894 3.741125 4.654562 3.164853 7.576822 0.962845 6.102102 2.758800 3.215150 6.033343 6.486334 1.820594 6.121281 0.000000 2.737455 4.004099 1.977126 2.669047 3.322118 4.210710 2.969979 6.884810 1.533411 5.285491 2.974026 3.360990 5.578810 5.910652 2.207330 5.718844 0.969126 0.000000 4.848468 4.443336 4.399261 6.200804 4.826301 4.259742 5.102395 0.962213 7.526907 3.250506 5.750652 5.235620 3.771717 3.358796 6.140489 3.330477 6.762399 6.091954 0.000000 4.402347 3.763455 4.189006 5.739054 4.467687 3.855409 4.933259 1.561025 7.451415 2.372104 5.811900 5.446782 3.340715 2.735572 6.207029 3.145035 6.774544 6.039536 0.980708 0.000000 3.762841 2.692012 4.101386 4.955281 3.950700 3.322855 4.735713 3.292566 7.321434 0.977926 5.961186 5.882875 2.889900 2.016225 6.354359 3.246209 6.837447 6.049453 2.766284 1.801218 0.000000 4.443147 3.199102 4.869388 5.513461 4.729547 4.115998 5.583575 3.793156 8.072601 1.556446 6.863446 6.825489 3.621147 2.682045 7.240747 4.051790 7.644196 6.824588 3.461092 2.484396 0.962410 0.000000 5.047277 5.158260 4.925518 6.320915 4.172992 3.448854 4.076729 3.624784 7.210688 4.489956 4.377571 3.761563 2.698377 3.041900 5.128773 1.720864 6.454140 6.124087 2.900074 3.236520 4.160128 4.999949 0.000000 5.039010 4.993162 4.769231 6.377301 4.429590 3.731614 4.445669 2.662985 7.374530 4.118282 4.842453 4.209479 3.012208 3.071877 5.474024 2.156186 6.585232 6.143431 1.982814 2.462478 3.701431 4.521847 0.970403 0.000000 4.938553 5.300342 4.649623 6.144504 4.052530 3.531737 3.728493 4.058590 6.618425 4.899928 3.732391 2.990800 3.171949 3.655724 4.448709 2.263826 5.818584 5.586915 3.304108 3.749775 4.728130 5.631201 0.974289 1.546600 0.000000 3.915879 4.313374 2.797388 5.032633 4.081061 4.105480 3.908351 3.459860 5.262114 4.215403 4.036211 3.473300 4.536005 4.597322 4.069141 4.136074 4.381176 3.827337 2.832527 3.290556 4.399669 5.273416 3.642841 3.191382 3.233522 0.000000 3.051954 3.532002 1.847389 4.112212 3.446274 3.636543 3.370929 3.921608 4.534503 3.733610 3.694568 3.356020 4.327829 4.380105 3.619378 4.134232 3.722473 3.043135 3.213252 3.398355 4.120474 4.980548 4.039107 3.673176 3.678086 0.970064 0.000000 4.104926 4.194020 3.195012 5.348238 4.242114 4.051018 4.253310 2.495671 6.030985 3.712189 4.607320 4.050595 4.193097 4.094014 4.778813 3.766697 5.192749 4.568548 1.873892 2.396085 3.717851 4.560045 3.253501 2.600672 3.095489 0.973993 1.546968 0.000000 4.759220 5.533747 4.098003 5.749828 4.080192 4.036330 3.401297 4.997890 5.348375 5.619027 2.786488 1.827835 4.360026 4.908572 3.217291 3.695681 4.465363 4.419417 4.249062 4.757983 5.726963 6.685196 2.850495 3.118108 1.910946 2.650044 3.064677 3.103400 0.000000 4.365528 5.049469 3.497109 5.418192 3.982771 3.978428 3.458922 4.351120 5.172722 5.084303 3.107205 2.272930 4.367003 4.747538 3.351427 3.773895 4.250262 4.026264 3.629111 4.160434 5.220185 6.167479 2.997961 2.962333 2.221303 1.667831 2.177048 2.217388 0.995848 0.000000 5.637352 6.449529 4.870226 6.565371 4.998285 4.990478 4.255564 5.525459 5.798360 6.523863 3.418519 2.447581 5.281094 5.827449 3.736148 4.564131 4.895756 4.962869 4.880317 5.500233 6.602628 7.554350 3.509428 3.750612 2.552495 3.173999 3.712450 3.684617 0.962259 1.577439 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:-1.3026,-1.4114,-.0073;-.3489,-2.4343,-.1994;-1.2436,-.5123,-1.1269;-2.5827,-1.8922,.1056;-.9186,-.6669,1.229;.0615,-.722,1.5414;-1.2745,.3066,1.2975;3.8549,.1015,-1.9171;-4.3619,.6224,-.5008;1.3776,-2.4608,-.38;-1.7805,1.6989,1.2812;-1.0933,2.3035,.9345;1.4979,-.7307,1.9869;2.005,-1.3801,1.4765;-2.5084,1.69,.6247;1.9245,.1431,1.7991;-3.5624,1.1033,-.7389;-2.9767,.4391,-1.1327;3.1046,.1292,-1.3153;2.9348,-.7931,-1.0283;2.3395,-2.3179,-.2767;2.7576,-3.1804,-.3636;2.5933,1.5853,1.14;2.9403,1.2913,.2828;1.8966,2.2326,.9283;.6437,1.3895,-1.931;-.0203,.6932,-1.8075;1.5057,.942,-1.8581;.3664,3.0437,.1207;.4431,2.5249,-.7258;.3522,3.9765,-.1152; 0.5418156 0.4159518 0.3193369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99475089193 -1012.99475089 1 1.009880651741e+03 -4.594229399631e+03 1.475096769915e+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= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.91% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.49D+01 1.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.80D+00 2.27D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.70D-02 1.88D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-04 1.28D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.50D-07 3.36D-05. 70 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.76D-10 1.34D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.20D-13 3.88D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.135 -2.331 96.007 -0.221 0.874 82.755 114.676 -2.008 113.436 -1.634 0.774 100.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9834S Thu Sep 29 22:06:28 2022 -24.66491 -24.66313 -24.64267 -19.17615 -19.16816 -19.16581 -19.14991 -19.14302 -19.13689 -19.13517 -19.13395 -19.12768 -6.87731 -1.21580 -1.17678 -1.16459 -1.06863 -1.06708 -1.05431 -1.04309 -1.03560 -1.02977 -1.02234 -1.01609 -1.01175 -0.60701 -0.59444 -0.58949 -0.58107 -0.56692 -0.56074 -0.55492 -0.54782 -0.54653 -0.54112 -0.53491 -0.51443 -0.50851 -0.46735 -0.45036 -0.44496 -0.43642 -0.43015 -0.42869 -0.42266 -0.41600 -0.41131 -0.40177 -0.39746 -0.39092 -0.38520 -0.38039 -0.37246 -0.36983 -0.36082 -0.34579 -0.34062 -0.33863 -0.33370 -0.32972 -0.32157 -0.02660 -0.00198 0.01157 0.02156 0.04012 0.04976 0.05893 0.07135 0.08211 0.08943 0.09553 0.10088 0.10700 0.10893 0.12324 0.12451 0.13402 0.14458 0.14627 0.14980 0.15369 0.16237 0.16789 0.17267 0.17875 0.18299 0.19174 0.19752 0.19834 0.20129 0.21088 0.21472 0.21994 0.22109 0.22699 0.23283 0.23496 0.23821 0.24082 0.24489 0.25073 0.25410 0.26028 0.26632 0.27172 0.27665 0.27847 0.28929 0.29406 0.29906 0.30531 0.31119 0.31343 0.31842 0.32484 0.33365 0.34457 0.35313 0.35965 0.36949 0.38032 0.38175 0.38896 0.39856 0.40936 0.41995 0.43632 0.43893 0.46086 0.47238 0.47465 0.48877 0.49610 0.50423 0.51383 0.52854 0.53770 0.54174 0.55058 0.55735 0.56472 0.57137 0.57720 0.59120 0.59463 0.61217 0.61824 0.62009 0.62314 0.64255 0.65400 0.66020 0.67271 0.68664 0.70556 0.79491 0.90713 0.92763 0.93938 0.94789 0.95756 0.96857 0.97278 0.98264 0.98472 0.99910 1.00296 1.01581 1.01924 1.02402 1.03411 1.03799 1.04542 1.05064 1.05967 1.06461 1.07236 1.07513 1.09179 1.09835 1.10347 1.11498 1.12918 1.13913 1.19174 1.22018 1.23241 1.23569 1.25525 1.26206 1.27362 1.28389 1.28849 1.30033 1.31023 1.31516 1.32267 1.33964 1.34748 1.35756 1.36305 1.36820 1.37575 1.39349 1.39903 1.41710 1.42583 1.42981 1.43919 1.44960 1.46093 1.46437 1.47335 1.48172 1.49041 1.49933 1.52396 1.53048 1.53920 1.55497 1.56813 1.58405 1.58660 1.59662 1.60129 1.62849 1.64259 1.65608 1.67736 1.68587 1.69389 1.71502 1.72777 1.74257 1.75494 1.76271 1.77335 1.78604 1.81459 1.85407 1.89110 1.96578 1.98935 1.99961 2.01344 2.01647 2.02552 2.09409 2.12850 2.14080 2.15487 2.17213 2.22652 2.24651 2.25327 2.26511 2.28040 2.28812 2.30353 2.33027 2.34267 2.35156 2.38679 2.40560 2.41716 2.43509 2.47635 2.49617 2.50758 2.53608 2.62036 2.62766 2.64076 2.65529 2.66754 2.68452 2.71677 2.73708 2.76095 2.78978 2.80215 2.81231 2.87451 2.89385 3.04934 3.06110 3.06985 3.08818 3.10125 3.10204 3.11130 3.11576 3.12009 3.12916 3.15042 3.16041 3.17124 3.18875 3.19372 3.22044 3.24472 3.26236 3.27538 3.29283 3.29778 3.30719 3.32012 3.32338 3.32861 3.34005 3.47401 3.63378 3.65704 3.67647 3.68842 3.69760 3.70963 3.73031 3.75272 3.77375 3.79335 3.80342 3.81128 3.81433 3.82722 3.83916 3.86985 3.87511 3.88715 3.89011 3.89624 3.89925 3.91476 3.92012 3.92828 3.93035 3.94998 3.97931 4.07925 4.22676 4.25108 4.37803 4.64789 4.66508 4.95814 4.97307 4.99185 4.99674 5.00276 5.01639 5.03306 5.06441 5.08624 5.34392 5.35702 5.37068 5.38648 5.39670 5.42090 5.46134 5.47079 5.56791 5.61275 5.62574 5.63704 5.65230 5.67018 5.67474 5.69198 5.72773 5.81901 6.32877 6.33366 6.36999 6.40936 6.42295 6.47077 6.53267 6.65097 6.67393 14.55902 49.86466 49.86647 49.87779 49.88939 49.89435 49.92216 49.93488 49.94601 49.96272 66.82491 66.84230 66.85617 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 1.040012 -0.434243 -0.455332 -0.354875 -0.936247 0.599046 0.525420 0.313702 0.266676 0.299184 -0.707644 0.390796 -0.701813 0.312020 0.375485 0.400986 -0.560987 0.285734 -0.719328 0.386104 -0.664995 0.320752 -0.636091 0.318093 0.352777 -0.616906 0.286558 0.356848 -0.742547 0.396007 0.304807 -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 1.040012 -0.434243 -0.455332 -0.354875 0.188218 0.058637 0.011194 -0.008577 -0.019522 -0.045059 0.034778 0.026501 -0.041732 0.00000 1.67378381e+00 -6.97578667e-02 -1.28107599e+00 1.00135219e+02 -2.33137573e+00 9.60074940e+01 -2.20851878e-01 8.74198741e-01 8.27549169e+01 -3.0806 -1.1358 0.0002 0.0007 0.0007 4.9969 31.6619 40.8668 55.3271 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 31.6576 40.8569 55.3256 60.3863 63.7038 71.3167 84.9182 91.9859 101.5573 113.7754 139.3563 153.8189 157.4026 165.0066 183.0328 186.7758 201.7330 210.6500 214.8709 237.1637 245.5410 254.4809 280.1882 283.5087 289.0763 304.7758 306.6698 335.2156 354.1163 375.7013 388.4492 407.1845 462.6980 480.7683 495.0073 500.3256 508.2628 519.9392 532.9581 562.8925 578.7773 605.1109 619.3662 647.3847 691.1869 720.9682 739.6909 741.7943 771.1264 794.3479 821.9687 861.6428 881.7674 938.1339 1001.0327 1047.9097 1076.3218 1128.5172 1178.9467 1373.2072 1636.8396 1638.5148 1645.4862 1660.0657 1681.3254 1687.1759 1709.9310 1730.8114 1809.0001 2434.2345 2649.6916 3211.9067 3329.8629 3501.8629 3518.4619 3560.4931 3590.3078 3636.3455 3638.1860 3727.3659 3737.7155 3743.6593 3751.5889 3874.1696 3877.1539 3879.1106 3880.1242 7.1679 6.2320 6.6306 6.2590 6.5800 6.8393 7.6094 7.3341 7.4726 7.9551 4.5620 5.0401 4.8217 5.3828 5.7183 5.7704 5.5283 2.0462 1.9183 5.6321 6.1499 5.3167 1.3007 3.0627 1.6421 4.4939 3.6886 1.3577 4.0577 1.1788 1.0697 6.0992 1.0638 1.4528 1.9244 1.4830 2.2825 5.3669 1.2676 1.2228 1.0694 1.1091 1.0635 1.0697 1.0653 1.0905 2.2329 1.5427 1.0823 1.0699 1.0683 1.0865 1.0637 7.4051 7.1033 1.0454 1.1218 2.5325 1.4064 1.1615 1.0816 1.0753 1.0774 1.0744 1.0734 1.0692 1.0666 1.0669 1.0590 1.1289 1.0590 1.0674 1.0658 1.0620 1.0502 1.0810 1.0596 1.0548 1.0544 1.0721 1.0656 1.0658 1.0638 1.0663 1.0688 1.0693 1.0742 0.0042 0.0061 0.0120 0.0134 0.0157 0.0205 0.0323 0.0366 0.0454 0.0607 0.0522 0.0703 0.0704 0.0863 0.1129 0.1186 0.1326 0.0535 0.0522 0.1866 0.2185 0.2029 0.0602 0.1450 0.0808 0.2459 0.2044 0.0899 0.2998 0.0980 0.0951 0.5958 0.1342 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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:.9181,-1.5915,-.2167;-.2407,-2.3954,-.1563;1.0511,-.8834,1.0268;2.0601,-2.3202,-.434;.7195,-.6007,-1.3162;-.2458,-.3895,-1.6079;1.2834,.2689,-1.2464;-3.7898,.7135,2.0325;4.3487,-.3836,.4982;-1.9313,-2.0672,.0629;2.0861,1.4957,-1.0337;1.5476,2.1769,-.582;-1.6444,-.0126,-2.0122;-2.2874,-.6041,-1.5925;2.7883,1.2261,-.4051;-1.8677,.8948,-1.6837;3.6742,.2199,.8267;2.9523,-.3507,1.1309;-3.0471,.6663,1.4225;-3.0842,-.2157,.9954;-2.8365,-1.7013,.0074;-3.4366,-2.4529,-.0259;-2.2046,2.331,-.7977;-2.6154,1.9936,.0141;-1.3832,2.7683,-.5089;-.3729,1.2427,2.157;.1207,.4441,1.9128;-1.3122,1.0131,2.0399;.2823,3.0882,.3717;.0851,2.476,1.132;.5014,3.9475,.7451; 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 CONF10 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 1096.2912300136 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) -0.0340029302 0.000000 1.411594 0.000000 1.437174 2.314042 0.000000 1.372035 2.318724 2.283982 0.000000 1.493386 2.342720 2.383219 2.352113 0.000000 2.175950 2.476007 2.977805 3.228429 1.030228 0.000000 2.157542 3.257259 2.559151 2.822546 1.038786 1.703705 0.000000 5.704043 5.201236 5.195734 7.036242 5.768401 5.198920 6.056900 0.000000 3.706623 5.053492 3.376852 3.139532 4.063304 5.054178 3.586842 8.354170 0.000000 2.902319 1.736104 3.350424 4.030208 3.328561 2.906376 4.184026 3.881469 6.516292 0.000000 3.400382 4.617823 3.313096 3.862814 2.518394 3.053100 1.481417 6.673708 3.316305 5.480515 0.000000 3.838128 4.928070 3.492921 4.528677 2.990011 3.294769 2.037614 6.120871 3.945811 5.525557 0.978755 0.000000 3.504760 3.330583 4.154484 4.641072 2.533415 1.503902 3.039367 4.635676 6.508224 2.934268 4.141134 4.126565 0.000000 3.625373 3.075869 4.252616 4.815464 3.019562 2.052924 3.692235 4.139317 6.961148 2.237892 4.883514 4.843822 0.969237 0.000000 3.387073 4.727798 3.085122 3.620389 2.906470 3.641829 1.972039 7.033895 2.416970 5.774058 0.980309 1.573157 4.875090 5.524743 0.000000 4.011757 3.975605 4.362107 5.227369 3.010757 2.070171 3.242238 4.187805 6.711033 3.439197 4.051627 3.810760 0.990458 1.559146 4.839737 0.000000 3.459189 4.809596 2.852665 3.262894 3.741125 4.654562 3.164853 7.576822 0.962845 6.102102 2.758800 3.215150 6.033343 6.486334 1.820594 6.121281 0.000000 2.737455 4.004099 1.977126 2.669047 3.322118 4.210710 2.969979 6.884810 1.533411 5.285491 2.974026 3.360990 5.578810 5.910652 2.207330 5.718844 0.969126 0.000000 4.848468 4.443336 4.399261 6.200804 4.826301 4.259742 5.102395 0.962213 7.526907 3.250506 5.750652 5.235620 3.771717 3.358796 6.140489 3.330477 6.762399 6.091954 0.000000 4.402347 3.763455 4.189006 5.739054 4.467687 3.855409 4.933259 1.561025 7.451415 2.372104 5.811900 5.446782 3.340715 2.735572 6.207029 3.145035 6.774544 6.039536 0.980708 0.000000 3.762841 2.692012 4.101386 4.955281 3.950700 3.322855 4.735713 3.292566 7.321434 0.977926 5.961186 5.882875 2.889900 2.016225 6.354359 3.246209 6.837447 6.049453 2.766284 1.801218 0.000000 4.443147 3.199102 4.869388 5.513461 4.729547 4.115998 5.583575 3.793156 8.072601 1.556446 6.863446 6.825489 3.621147 2.682045 7.240747 4.051790 7.644196 6.824588 3.461092 2.484396 0.962410 0.000000 5.047277 5.158260 4.925518 6.320915 4.172992 3.448854 4.076729 3.624784 7.210688 4.489956 4.377571 3.761563 2.698377 3.041900 5.128773 1.720864 6.454140 6.124087 2.900074 3.236520 4.160128 4.999949 0.000000 5.039010 4.993162 4.769231 6.377301 4.429590 3.731614 4.445669 2.662985 7.374530 4.118282 4.842453 4.209479 3.012208 3.071877 5.474024 2.156186 6.585232 6.143431 1.982814 2.462478 3.701431 4.521847 0.970403 0.000000 4.938553 5.300342 4.649623 6.144504 4.052530 3.531737 3.728493 4.058590 6.618425 4.899928 3.732391 2.990800 3.171949 3.655724 4.448709 2.263826 5.818584 5.586915 3.304108 3.749775 4.728130 5.631201 0.974289 1.546600 0.000000 3.915879 4.313374 2.797388 5.032633 4.081061 4.105480 3.908351 3.459860 5.262114 4.215403 4.036211 3.473300 4.536005 4.597322 4.069141 4.136074 4.381176 3.827337 2.832527 3.290556 4.399669 5.273416 3.642841 3.191382 3.233522 0.000000 3.051954 3.532002 1.847389 4.112212 3.446274 3.636543 3.370929 3.921608 4.534503 3.733610 3.694568 3.356020 4.327829 4.380105 3.619378 4.134232 3.722473 3.043135 3.213252 3.398355 4.120474 4.980548 4.039107 3.673176 3.678086 0.970064 0.000000 4.104926 4.194020 3.195012 5.348238 4.242114 4.051018 4.253310 2.495671 6.030985 3.712189 4.607320 4.050595 4.193097 4.094014 4.778813 3.766697 5.192749 4.568548 1.873892 2.396085 3.717851 4.560045 3.253501 2.600672 3.095489 0.973993 1.546968 0.000000 4.759220 5.533747 4.098003 5.749828 4.080192 4.036330 3.401297 4.997890 5.348375 5.619027 2.786488 1.827835 4.360026 4.908572 3.217291 3.695681 4.465363 4.419417 4.249062 4.757983 5.726963 6.685196 2.850495 3.118108 1.910946 2.650044 3.064677 3.103400 0.000000 4.365528 5.049469 3.497109 5.418192 3.982771 3.978428 3.458922 4.351120 5.172722 5.084303 3.107205 2.272930 4.367003 4.747538 3.351427 3.773895 4.250262 4.026264 3.629111 4.160434 5.220185 6.167479 2.997961 2.962333 2.221303 1.667831 2.177048 2.217388 0.995848 0.000000 5.637352 6.449529 4.870226 6.565371 4.998285 4.990478 4.255564 5.525459 5.798360 6.523863 3.418519 2.447581 5.281094 5.827449 3.736148 4.564131 4.895756 4.962869 4.880317 5.500233 6.602628 7.554350 3.509428 3.750612 2.552495 3.173999 3.712450 3.684617 0.962259 1.577439 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:-1.3026,-1.4114,-.0073;-.3489,-2.4343,-.1994;-1.2436,-.5123,-1.1269;-2.5827,-1.8922,.1056;-.9186,-.6669,1.229;.0615,-.722,1.5414;-1.2745,.3066,1.2975;3.8549,.1015,-1.9171;-4.3619,.6224,-.5008;1.3776,-2.4608,-.38;-1.7805,1.6989,1.2812;-1.0933,2.3035,.9345;1.4979,-.7307,1.9869;2.005,-1.3801,1.4765;-2.5084,1.69,.6247;1.9245,.1431,1.7991;-3.5624,1.1033,-.7389;-2.9767,.4391,-1.1327;3.1046,.1292,-1.3153;2.9348,-.7931,-1.0283;2.3395,-2.3179,-.2767;2.7576,-3.1804,-.3636;2.5933,1.5853,1.14;2.9403,1.2913,.2828;1.8966,2.2326,.9283;.6437,1.3895,-1.931;-.0203,.6932,-1.8075;1.5057,.942,-1.8581;.3664,3.0437,.1207;.4431,2.5249,-.7258;.3522,3.9765,-.1152; 0.5418156 0.4159518 0.3193369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99475089194 -1012.99475089 1 1.009880665984e+03 -4.594229404516e+03 1.475096760556e+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. PT90.700S Thu Sep 29 22:06:40 2022 -24.66491 -24.66313 -24.64267 -19.17615 -19.16816 -19.16581 -19.14991 -19.14302 -19.13689 -19.13517 -19.13395 -19.12768 -6.87731 -1.21580 -1.17678 -1.16459 -1.06863 -1.06708 -1.05431 -1.04309 -1.03560 -1.02977 -1.02234 -1.01609 -1.01175 -0.60701 -0.59444 -0.58949 -0.58107 -0.56692 -0.56074 -0.55492 -0.54782 -0.54653 -0.54112 -0.53491 -0.51443 -0.50851 -0.46735 -0.45036 -0.44496 -0.43642 -0.43015 -0.42869 -0.42266 -0.41600 -0.41131 -0.40177 -0.39746 -0.39092 -0.38520 -0.38039 -0.37247 -0.36983 -0.36082 -0.34579 -0.34062 -0.33863 -0.33370 -0.32972 -0.32157 -0.02660 -0.00198 0.01157 0.02156 0.04012 0.04976 0.05893 0.07135 0.08211 0.08943 0.09553 0.10088 0.10700 0.10893 0.12324 0.12451 0.13402 0.14458 0.14627 0.14980 0.15369 0.16237 0.16789 0.17267 0.17875 0.18299 0.19174 0.19752 0.19834 0.20129 0.21088 0.21472 0.21994 0.22109 0.22699 0.23283 0.23496 0.23821 0.24082 0.24489 0.25073 0.25410 0.26028 0.26632 0.27172 0.27665 0.27847 0.28929 0.29406 0.29906 0.30531 0.31119 0.31343 0.31842 0.32484 0.33365 0.34457 0.35313 0.35965 0.36949 0.38032 0.38175 0.38896 0.39856 0.40936 0.41995 0.43632 0.43893 0.46086 0.47238 0.47465 0.48877 0.49610 0.50423 0.51383 0.52854 0.53770 0.54174 0.55058 0.55735 0.56472 0.57137 0.57720 0.59120 0.59463 0.61217 0.61824 0.62009 0.62314 0.64255 0.65400 0.66020 0.67271 0.68664 0.70556 0.79491 0.90713 0.92763 0.93938 0.94789 0.95756 0.96857 0.97278 0.98264 0.98472 0.99910 1.00296 1.01581 1.01924 1.02402 1.03411 1.03799 1.04542 1.05064 1.05967 1.06461 1.07236 1.07513 1.09179 1.09835 1.10347 1.11498 1.12918 1.13913 1.19174 1.22018 1.23241 1.23569 1.25525 1.26206 1.27362 1.28389 1.28849 1.30033 1.31023 1.31516 1.32267 1.33964 1.34748 1.35756 1.36305 1.36820 1.37575 1.39349 1.39903 1.41710 1.42583 1.42981 1.43919 1.44960 1.46093 1.46437 1.47335 1.48172 1.49041 1.49933 1.52396 1.53048 1.53920 1.55497 1.56813 1.58405 1.58660 1.59662 1.60129 1.62849 1.64259 1.65608 1.67736 1.68587 1.69389 1.71502 1.72777 1.74257 1.75494 1.76271 1.77335 1.78604 1.81459 1.85407 1.89110 1.96578 1.98935 1.99961 2.01344 2.01647 2.02552 2.09409 2.12850 2.14080 2.15487 2.17213 2.22652 2.24651 2.25327 2.26511 2.28040 2.28812 2.30353 2.33027 2.34267 2.35156 2.38679 2.40560 2.41716 2.43509 2.47635 2.49617 2.50758 2.53608 2.62036 2.62766 2.64076 2.65529 2.66754 2.68452 2.71677 2.73708 2.76095 2.78978 2.80215 2.81231 2.87451 2.89385 3.04934 3.06110 3.06985 3.08818 3.10125 3.10204 3.11130 3.11576 3.12009 3.12916 3.15042 3.16041 3.17124 3.18875 3.19372 3.22044 3.24472 3.26236 3.27538 3.29283 3.29778 3.30719 3.32012 3.32338 3.32861 3.34005 3.47401 3.63378 3.65704 3.67647 3.68842 3.69760 3.70963 3.73030 3.75272 3.77375 3.79335 3.80342 3.81128 3.81433 3.82722 3.83916 3.86985 3.87511 3.88715 3.89011 3.89624 3.89925 3.91476 3.92012 3.92828 3.93035 3.94998 3.97931 4.07925 4.22676 4.25108 4.37803 4.64789 4.66508 4.95814 4.97307 4.99185 4.99674 5.00276 5.01639 5.03306 5.06441 5.08624 5.34392 5.35702 5.37068 5.38648 5.39670 5.42090 5.46134 5.47079 5.56791 5.61275 5.62574 5.63704 5.65230 5.67018 5.67474 5.69198 5.72773 5.81901 6.32877 6.33366 6.36999 6.40936 6.42295 6.47077 6.53267 6.65097 6.67393 14.55903 49.86466 49.86647 49.87779 49.88939 49.89435 49.92216 49.93488 49.94601 49.96272 66.82491 66.84230 66.85617 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 1.040013 -0.434244 -0.455332 -0.354875 -0.936248 0.599046 0.525420 0.313702 0.266676 0.299184 -0.707645 0.390797 -0.701813 0.312020 0.375485 0.400986 -0.560987 0.285734 -0.719328 0.386104 -0.664995 0.320752 -0.636092 0.318093 0.352778 -0.616905 0.286558 0.356848 -0.742546 0.396007 0.304807 -0.00000 4.2543 -0.1773 -3.2562 5.3604 -68.1315 -71.9760 -91.6192 -12.1291 -10.1908 1.0825 9.1107 5.2662 -14.3769 -12.1291 -10.1908 1.0825 13.7801 17.9642 -20.8075 49.4660 -35.8592 -49.0417 8.3518 -15.6734 -10.8588 -4.3417 -1643.9891 -1086.9629 -769.2985 -102.2455 -170.1537 -108.9904 -3.9566 -45.6046 26.2428 -590.7479 -450.0047 -393.2857 1.4028 -27.2717 9.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947509 RMSD=2.540e-09 Dipole=-1.6579933,0.1069032,1.2989253 Quadrupole=10.6652438,-0.3982742,-10.2669696,8.5398645,-6.1564975,2.5714947 PG=C01 [X(B1F3H18O9)] 0 0.9180782099 -1.5915322605 -0.2167086182 0 -0.2406670519 -2.3954378449 -0.1563434272 0 1.0510998412 -0.8833793227 1.0267917312 0 2.0601404768 -2.3201954857 -0.4340196349 0 0.7194619513 -0.6006925218 -1.3162487856 0 -0.2458026848 -0.389538701 -1.6078782852 0 1.283389305 0.2688988446 -1.2464334053 0 -3.7897793783 0.7135322368 2.03248379 0 4.348668208 -0.3836290858 0.4981892803 0 -1.9313076501 -2.0672217327 0.0628929417 0 2.0860511953 1.4957055834 -1.0336545739 0 1.5476067347 2.1769488951 -0.5820494651 0 -1.6444217753 -0.0125918793 -2.0122260231 0 -2.2874306681 -0.6040563505 -1.5925474474 0 2.7883176897 1.2260897255 -0.4050578479 0 -1.8676704414 0.8947496312 -1.6837464249 0 3.6741789141 0.2198559137 0.8267317068 0 2.9522665506 -0.3506940869 1.1309036537 0 -3.0471136274 0.6663142808 1.4225068886 0 -3.084241485 -0.2157397164 0.9954352522 0 -2.8364796613 -1.7012665 0.0074015967 0 -3.4365900897 -2.4529269076 -0.0258708473 0 -2.2046072898 2.3309995492 -0.7977259285 0 -2.6154081989 1.9935510013 0.014094366 0 -1.3832433756 2.7682646746 -0.5089358963 0 -0.3728926727 1.242685184 2.1570467459 0 0.1207320414 0.4441254931 1.9127889751 0 -1.3121664333 1.0131226463 2.0398823672 0 0.2822678076 3.0881847545 0.3716531295 0 0.0851357383 2.4760281122 1.1319932044 0 0.5014421036 3.9475226347 0.7450752442 Gaussian 16 29-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:.9181,-1.5915,-.2167;-.2407,-2.3954,-.1563;1.0511,-.8834,1.0268;2.0601,-2.3202,-.434;.7195,-.6007,-1.3162;-.2458,-.3895,-1.6079;1.2834,.2689,-1.2464;-3.7898,.7135,2.0325;4.3487,-.3836,.4982;-1.9313,-2.0672,.0629;2.0861,1.4957,-1.0337;1.5476,2.1769,-.582;-1.6444,-.0126,-2.0122;-2.2874,-.6041,-1.5925;2.7883,1.2261,-.4051;-1.8677,.8948,-1.6837;3.6742,.2199,.8267;2.9523,-.3507,1.1309;-3.0471,.6663,1.4225;-3.0842,-.2157,.9954;-2.8365,-1.7013,.0074;-3.4366,-2.4529,-.0259;-2.2046,2.331,-.7977;-2.6154,1.9936,.0141;-1.3832,2.7683,-.5089;-.3729,1.2427,2.157;.1207,.4441,1.9128;-1.3122,1.0131,2.0399;.2823,3.0882,.3717;.0851,2.476,1.132;.5014,3.9475,.7451; 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 CONF10 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 1096.2912300136 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) -0.0340029302 0.000000 1.411594 0.000000 1.437174 2.314042 0.000000 1.372035 2.318724 2.283982 0.000000 1.493386 2.342720 2.383219 2.352113 0.000000 2.175950 2.476007 2.977805 3.228429 1.030228 0.000000 2.157542 3.257259 2.559151 2.822546 1.038786 1.703705 0.000000 5.704043 5.201236 5.195734 7.036242 5.768401 5.198920 6.056900 0.000000 3.706623 5.053492 3.376852 3.139532 4.063304 5.054178 3.586842 8.354170 0.000000 2.902319 1.736104 3.350424 4.030208 3.328561 2.906376 4.184026 3.881469 6.516292 0.000000 3.400382 4.617823 3.313096 3.862814 2.518394 3.053100 1.481417 6.673708 3.316305 5.480515 0.000000 3.838128 4.928070 3.492921 4.528677 2.990011 3.294769 2.037614 6.120871 3.945811 5.525557 0.978755 0.000000 3.504760 3.330583 4.154484 4.641072 2.533415 1.503902 3.039367 4.635676 6.508224 2.934268 4.141134 4.126565 0.000000 3.625373 3.075869 4.252616 4.815464 3.019562 2.052924 3.692235 4.139317 6.961148 2.237892 4.883514 4.843822 0.969237 0.000000 3.387073 4.727798 3.085122 3.620389 2.906470 3.641829 1.972039 7.033895 2.416970 5.774058 0.980309 1.573157 4.875090 5.524743 0.000000 4.011757 3.975605 4.362107 5.227369 3.010757 2.070171 3.242238 4.187805 6.711033 3.439197 4.051627 3.810760 0.990458 1.559146 4.839737 0.000000 3.459189 4.809596 2.852665 3.262894 3.741125 4.654562 3.164853 7.576822 0.962845 6.102102 2.758800 3.215150 6.033343 6.486334 1.820594 6.121281 0.000000 2.737455 4.004099 1.977126 2.669047 3.322118 4.210710 2.969979 6.884810 1.533411 5.285491 2.974026 3.360990 5.578810 5.910652 2.207330 5.718844 0.969126 0.000000 4.848468 4.443336 4.399261 6.200804 4.826301 4.259742 5.102395 0.962213 7.526907 3.250506 5.750652 5.235620 3.771717 3.358796 6.140489 3.330477 6.762399 6.091954 0.000000 4.402347 3.763455 4.189006 5.739054 4.467687 3.855409 4.933259 1.561025 7.451415 2.372104 5.811900 5.446782 3.340715 2.735572 6.207029 3.145035 6.774544 6.039536 0.980708 0.000000 3.762841 2.692012 4.101386 4.955281 3.950700 3.322855 4.735713 3.292566 7.321434 0.977926 5.961186 5.882875 2.889900 2.016225 6.354359 3.246209 6.837447 6.049453 2.766284 1.801218 0.000000 4.443147 3.199102 4.869388 5.513461 4.729547 4.115998 5.583575 3.793156 8.072601 1.556446 6.863446 6.825489 3.621147 2.682045 7.240747 4.051790 7.644196 6.824588 3.461092 2.484396 0.962410 0.000000 5.047277 5.158260 4.925518 6.320915 4.172992 3.448854 4.076729 3.624784 7.210688 4.489956 4.377571 3.761563 2.698377 3.041900 5.128773 1.720864 6.454140 6.124087 2.900074 3.236520 4.160128 4.999949 0.000000 5.039010 4.993162 4.769231 6.377301 4.429590 3.731614 4.445669 2.662985 7.374530 4.118282 4.842453 4.209479 3.012208 3.071877 5.474024 2.156186 6.585232 6.143431 1.982814 2.462478 3.701431 4.521847 0.970403 0.000000 4.938553 5.300342 4.649623 6.144504 4.052530 3.531737 3.728493 4.058590 6.618425 4.899928 3.732391 2.990800 3.171949 3.655724 4.448709 2.263826 5.818584 5.586915 3.304108 3.749775 4.728130 5.631201 0.974289 1.546600 0.000000 3.915879 4.313374 2.797388 5.032633 4.081061 4.105480 3.908351 3.459860 5.262114 4.215403 4.036211 3.473300 4.536005 4.597322 4.069141 4.136074 4.381176 3.827337 2.832527 3.290556 4.399669 5.273416 3.642841 3.191382 3.233522 0.000000 3.051954 3.532002 1.847389 4.112212 3.446274 3.636543 3.370929 3.921608 4.534503 3.733610 3.694568 3.356020 4.327829 4.380105 3.619378 4.134232 3.722473 3.043135 3.213252 3.398355 4.120474 4.980548 4.039107 3.673176 3.678086 0.970064 0.000000 4.104926 4.194020 3.195012 5.348238 4.242114 4.051018 4.253310 2.495671 6.030985 3.712189 4.607320 4.050595 4.193097 4.094014 4.778813 3.766697 5.192749 4.568548 1.873892 2.396085 3.717851 4.560045 3.253501 2.600672 3.095489 0.973993 1.546968 0.000000 4.759220 5.533747 4.098003 5.749828 4.080192 4.036330 3.401297 4.997890 5.348375 5.619027 2.786488 1.827835 4.360026 4.908572 3.217291 3.695681 4.465363 4.419417 4.249062 4.757983 5.726963 6.685196 2.850495 3.118108 1.910946 2.650044 3.064677 3.103400 0.000000 4.365528 5.049469 3.497109 5.418192 3.982771 3.978428 3.458922 4.351120 5.172722 5.084303 3.107205 2.272930 4.367003 4.747538 3.351427 3.773895 4.250262 4.026264 3.629111 4.160434 5.220185 6.167479 2.997961 2.962333 2.221303 1.667831 2.177048 2.217388 0.995848 0.000000 5.637352 6.449529 4.870226 6.565371 4.998285 4.990478 4.255564 5.525459 5.798360 6.523863 3.418519 2.447581 5.281094 5.827449 3.736148 4.564131 4.895756 4.962869 4.880317 5.500233 6.602628 7.554350 3.509428 3.750612 2.552495 3.173999 3.712450 3.684617 0.962259 1.577439 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:-1.3026,-1.4114,-.0073;-.3489,-2.4343,-.1994;-1.2436,-.5123,-1.1269;-2.5827,-1.8922,.1056;-.9186,-.6669,1.229;.0615,-.722,1.5414;-1.2745,.3066,1.2975;3.8549,.1015,-1.9171;-4.3619,.6224,-.5008;1.3776,-2.4608,-.38;-1.7805,1.6989,1.2812;-1.0933,2.3035,.9345;1.4979,-.7307,1.9869;2.005,-1.3801,1.4765;-2.5084,1.69,.6247;1.9245,.1431,1.7991;-3.5624,1.1033,-.7389;-2.9767,.4391,-1.1327;3.1046,.1292,-1.3153;2.9348,-.7931,-1.0283;2.3395,-2.3179,-.2767;2.7576,-3.1804,-.3636;2.5933,1.5853,1.14;2.9403,1.2913,.2828;1.8966,2.2326,.9283;.6437,1.3895,-1.931;-.0203,.6932,-1.8075;1.5057,.942,-1.8581;.3664,3.0437,.1207;.4431,2.5249,-.7258;.3522,3.9765,-.1152; 0.5418156 0.4159518 0.3193369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99475089194 -1012.99475089 1 1.009880665984e+03 -4.594229404516e+03 1.475096760556e+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 7.2708 170.52 0.0163 0.000 61 62 0.69740 -1012.72755487 2 Singlet-A 7.5636 163.92 0.0347 0.000 59 62 0.67460 60 62 -0.13672 3 Singlet-A 7.6669 161.71 0.0096 0.000 58 62 -0.11760 59 62 0.12807 60 62 0.63093 60 63 0.24028 4 Singlet-A 7.7190 160.62 0.0227 0.000 57 62 0.18410 58 62 0.65410 5 Singlet-A 7.9024 156.89 0.0598 0.000 56 62 0.18269 57 62 0.51624 57 63 0.27473 58 62 -0.11661 60 63 -0.20430 60 64 -0.11334 6 Singlet-A 7.9736 155.49 0.0110 0.000 55 62 -0.10322 56 62 0.58494 56 63 0.19663 56 65 0.10080 60 63 0.17402 61 63 0.10238 7 Singlet-A 8.0365 154.28 0.0334 0.000 55 62 0.64273 55 64 -0.11042 56 62 0.13186 61 63 -0.12446 8 Singlet-A 8.0735 153.57 0.0035 0.000 55 62 0.14370 56 62 -0.10163 61 63 0.62948 61 64 -0.15159 61 65 0.12094 9 Singlet-A 8.0984 153.10 0.0203 0.000 56 62 -0.13106 57 62 0.32951 58 62 -0.13635 60 62 -0.23186 60 63 0.49169 60 64 0.12030 61 63 -0.12627 10 Singlet-A 8.2763 149.81 0.0282 0.000 53 62 0.41716 54 62 0.37366 59 63 -0.34004 11 Singlet-A 8.3105 149.19 0.0400 0.000 53 62 0.18138 54 62 0.21395 57 62 0.18444 57 63 -0.28075 58 63 0.20808 59 63 0.38288 60 63 -0.23962 12 Singlet-A 8.3636 148.24 0.0355 0.000 53 62 0.17991 57 62 -0.17340 57 63 0.40141 58 63 -0.10570 59 63 0.42635 60 63 0.14225 13 Singlet-A 8.4271 147.13 0.0027 0.000 61 63 0.15602 61 64 0.65344 61 65 0.13538 14 Singlet-A 8.5005 145.85 0.0089 0.000 56 62 -0.21937 56 63 0.35737 56 65 0.18654 57 63 0.19524 58 63 0.41973 61 65 -0.12513 15 Singlet-A 8.5380 145.22 0.0273 0.000 56 62 -0.15233 56 63 0.40247 56 65 0.15489 57 63 -0.16655 58 63 -0.38637 61 65 0.21324 16 Singlet-A 8.6596 143.18 0.0074 0.000 53 62 -0.17137 54 62 0.21708 57 63 0.16892 58 63 -0.13302 59 64 -0.13503 60 64 0.52098 60 65 -0.23229 17 Singlet-A 8.6761 142.90 0.0079 0.000 58 63 0.21458 59 64 -0.14914 61 63 -0.14744 61 64 -0.10158 61 65 0.59762 18 Singlet-A 8.6940 142.61 0.0146 0.000 53 62 -0.37079 54 62 0.46080 57 63 -0.10469 60 64 -0.25169 60 65 0.13144 61 65 -0.10408 19 Singlet-A 8.7233 142.13 0.0009 0.000 59 64 0.65428 61 65 0.13250 20 Singlet-A 8.8817 139.59 0.0074 0.000 58 64 0.64372 59 65 -0.13762 PT6567.700S Thu Sep 29 22:20:22 2022 -24.66491 -24.66313 -24.64267 -19.17615 -19.16816 -19.16581 -19.14991 -19.14302 -19.13689 -19.13517 -19.13395 -19.12768 -6.87731 -1.21580 -1.17678 -1.16459 -1.06863 -1.06708 -1.05431 -1.04309 -1.03560 -1.02977 -1.02234 -1.01609 -1.01175 -0.60701 -0.59444 -0.58949 -0.58107 -0.56692 -0.56074 -0.55492 -0.54782 -0.54653 -0.54112 -0.53491 -0.51443 -0.50851 -0.46735 -0.45036 -0.44496 -0.43642 -0.43015 -0.42869 -0.42266 -0.41600 -0.41131 -0.40177 -0.39746 -0.39092 -0.38520 -0.38039 -0.37247 -0.36983 -0.36082 -0.34579 -0.34062 -0.33863 -0.33370 -0.32972 -0.32157 -0.02660 -0.00198 0.01157 0.02156 0.04012 0.04976 0.05893 0.07135 0.08211 0.08943 0.09553 0.10088 0.10700 0.10893 0.12324 0.12451 0.13402 0.14458 0.14627 0.14980 0.15369 0.16237 0.16789 0.17267 0.17875 0.18299 0.19174 0.19752 0.19834 0.20129 0.21088 0.21472 0.21994 0.22109 0.22699 0.23283 0.23496 0.23821 0.24082 0.24489 0.25073 0.25410 0.26028 0.26632 0.27172 0.27665 0.27847 0.28929 0.29406 0.29906 0.30531 0.31119 0.31343 0.31842 0.32484 0.33365 0.34457 0.35313 0.35965 0.36949 0.38032 0.38175 0.38896 0.39856 0.40936 0.41995 0.43632 0.43893 0.46086 0.47238 0.47465 0.48877 0.49610 0.50423 0.51383 0.52854 0.53770 0.54174 0.55058 0.55735 0.56472 0.57137 0.57720 0.59120 0.59463 0.61217 0.61824 0.62009 0.62314 0.64255 0.65400 0.66020 0.67271 0.68664 0.70556 0.79491 0.90713 0.92763 0.93938 0.94789 0.95756 0.96857 0.97278 0.98264 0.98472 0.99910 1.00296 1.01581 1.01924 1.02402 1.03411 1.03799 1.04542 1.05064 1.05967 1.06461 1.07236 1.07513 1.09179 1.09835 1.10347 1.11498 1.12918 1.13913 1.19174 1.22018 1.23241 1.23569 1.25525 1.26206 1.27362 1.28389 1.28849 1.30033 1.31023 1.31516 1.32267 1.33964 1.34748 1.35756 1.36305 1.36820 1.37575 1.39349 1.39903 1.41710 1.42583 1.42981 1.43919 1.44960 1.46093 1.46437 1.47335 1.48172 1.49041 1.49933 1.52396 1.53048 1.53920 1.55497 1.56813 1.58405 1.58660 1.59662 1.60129 1.62849 1.64259 1.65608 1.67736 1.68587 1.69389 1.71502 1.72777 1.74257 1.75494 1.76271 1.77335 1.78604 1.81459 1.85407 1.89110 1.96578 1.98935 1.99961 2.01344 2.01647 2.02552 2.09409 2.12850 2.14080 2.15487 2.17213 2.22652 2.24651 2.25327 2.26511 2.28040 2.28812 2.30353 2.33027 2.34267 2.35156 2.38679 2.40560 2.41716 2.43509 2.47635 2.49617 2.50758 2.53608 2.62036 2.62766 2.64076 2.65529 2.66754 2.68452 2.71677 2.73708 2.76095 2.78978 2.80215 2.81231 2.87451 2.89385 3.04934 3.06110 3.06985 3.08818 3.10125 3.10204 3.11130 3.11576 3.12009 3.12916 3.15042 3.16041 3.17124 3.18875 3.19372 3.22044 3.24472 3.26236 3.27538 3.29283 3.29778 3.30719 3.32012 3.32338 3.32861 3.34005 3.47401 3.63378 3.65704 3.67647 3.68842 3.69760 3.70963 3.73030 3.75272 3.77375 3.79335 3.80342 3.81128 3.81433 3.82722 3.83916 3.86985 3.87511 3.88715 3.89011 3.89624 3.89925 3.91476 3.92012 3.92828 3.93035 3.94998 3.97931 4.07925 4.22676 4.25108 4.37803 4.64789 4.66508 4.95814 4.97307 4.99185 4.99674 5.00276 5.01639 5.03306 5.06441 5.08624 5.34392 5.35702 5.37068 5.38648 5.39670 5.42090 5.46134 5.47079 5.56791 5.61275 5.62574 5.63704 5.65230 5.67018 5.67474 5.69198 5.72773 5.81901 6.32877 6.33366 6.36999 6.40936 6.42295 6.47077 6.53267 6.65097 6.67393 14.55903 49.86466 49.86647 49.87779 49.88939 49.89435 49.92216 49.93488 49.94601 49.96272 66.82491 66.84230 66.85617 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 1.040013 -0.434244 -0.455332 -0.354875 -0.936248 0.599046 0.525420 0.313702 0.266676 0.299184 -0.707645 0.390797 -0.701813 0.312020 0.375485 0.400986 -0.560987 0.285734 -0.719328 0.386104 -0.664995 0.320752 -0.636092 0.318093 0.352778 -0.616905 0.286558 0.356848 -0.742546 0.396007 0.304807 -0.00000 4.2543 -0.1773 -3.2562 5.3604 -68.1315 -71.9760 -91.6192 -12.1291 -10.1908 1.0825 9.1107 5.2662 -14.3769 -12.1291 -10.1908 1.0825 13.7801 17.9642 -20.8075 49.4660 -35.8592 -49.0417 8.3518 -15.6734 -10.8588 -4.3417 -1643.9891 -1086.9629 -769.2985 -102.2455 -170.1537 -108.9904 -3.9566 -45.6046 26.2428 -590.7479 -450.0047 -393.2857 1.4028 -27.2717 9.0688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947509 RMSD=2.540e-09 PG=C01 [X(B1F3H18O9)] 0 0.9180782099 -1.5915322605 -0.2167086182 0 -0.2406670519 -2.3954378449 -0.1563434272 0 1.0510998412 -0.8833793227 1.0267917312 0 2.0601404768 -2.3201954857 -0.4340196349 0 0.7194619513 -0.6006925218 -1.3162487856 0 -0.2458026848 -0.389538701 -1.6078782852 0 1.283389305 0.2688988446 -1.2464334053 0 -3.7897793783 0.7135322368 2.03248379 0 4.348668208 -0.3836290858 0.4981892803 0 -1.9313076501 -2.0672217327 0.0628929417 0 2.0860511953 1.4957055834 -1.0336545739 0 1.5476067347 2.1769488951 -0.5820494651 0 -1.6444217753 -0.0125918793 -2.0122260231 0 -2.2874306681 -0.6040563505 -1.5925474474 0 2.7883176897 1.2260897255 -0.4050578479 0 -1.8676704414 0.8947496312 -1.6837464249 0 3.6741789141 0.2198559137 0.8267317068 0 2.9522665506 -0.3506940869 1.1309036537 0 -3.0471136274 0.6663142808 1.4225068886 0 -3.084241485 -0.2157397164 0.9954352522 0 -2.8364796613 -1.7012665 0.0074015967 0 -3.4365900897 -2.4529269076 -0.0258708473 0 -2.2046072898 2.3309995492 -0.7977259285 0 -2.6154081989 1.9935510013 0.014094366 0 -1.3832433756 2.7682646746 -0.5089358963 0 -0.3728926727 1.242685184 2.1570467459 0 0.1207320414 0.4441254931 1.9127889751 0 -1.3121664333 1.0131226463 2.0398823672 0 0.2822678076 3.0881847545 0.3716531295 0 0.0851357383 2.4760281122 1.1319932044 0 0.5014421036 3.9475226347 0.7450752442 Gaussian 16 29-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:.9181,-1.5915,-.2167;-.2407,-2.3954,-.1563;1.0511,-.8834,1.0268;2.0601,-2.3202,-.434;.7195,-.6007,-1.3162;-.2458,-.3895,-1.6079;1.2834,.2689,-1.2464;-3.7898,.7135,2.0325;4.3487,-.3836,.4982;-1.9313,-2.0672,.0629;2.0861,1.4957,-1.0337;1.5476,2.1769,-.582;-1.6444,-.0126,-2.0122;-2.2874,-.6041,-1.5925;2.7883,1.2261,-.4051;-1.8677,.8948,-1.6837;3.6742,.2199,.8267;2.9523,-.3507,1.1309;-3.0471,.6663,1.4225;-3.0842,-.2157,.9954;-2.8365,-1.7013,.0074;-3.4366,-2.4529,-.0259;-2.2046,2.331,-.7977;-2.6154,1.9936,.0141;-1.3832,2.7683,-.5089;-.3729,1.2427,2.157;.1207,.4441,1.9128;-1.3122,1.0131,2.0399;.2823,3.0882,.3717;.0851,2.476,1.132;.5014,3.9475,.7451; 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 CONF10 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 1096.2912300136 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) -0.0340029302 0.000000 1.411594 0.000000 1.437174 2.314042 0.000000 1.372035 2.318724 2.283982 0.000000 1.493386 2.342720 2.383219 2.352113 0.000000 2.175950 2.476007 2.977805 3.228429 1.030228 0.000000 2.157542 3.257259 2.559151 2.822546 1.038786 1.703705 0.000000 5.704043 5.201236 5.195734 7.036242 5.768401 5.198920 6.056900 0.000000 3.706623 5.053492 3.376852 3.139532 4.063304 5.054178 3.586842 8.354170 0.000000 2.902319 1.736104 3.350424 4.030208 3.328561 2.906376 4.184026 3.881469 6.516292 0.000000 3.400382 4.617823 3.313096 3.862814 2.518394 3.053100 1.481417 6.673708 3.316305 5.480515 0.000000 3.838128 4.928070 3.492921 4.528677 2.990011 3.294769 2.037614 6.120871 3.945811 5.525557 0.978755 0.000000 3.504760 3.330583 4.154484 4.641072 2.533415 1.503902 3.039367 4.635676 6.508224 2.934268 4.141134 4.126565 0.000000 3.625373 3.075869 4.252616 4.815464 3.019562 2.052924 3.692235 4.139317 6.961148 2.237892 4.883514 4.843822 0.969237 0.000000 3.387073 4.727798 3.085122 3.620389 2.906470 3.641829 1.972039 7.033895 2.416970 5.774058 0.980309 1.573157 4.875090 5.524743 0.000000 4.011757 3.975605 4.362107 5.227369 3.010757 2.070171 3.242238 4.187805 6.711033 3.439197 4.051627 3.810760 0.990458 1.559146 4.839737 0.000000 3.459189 4.809596 2.852665 3.262894 3.741125 4.654562 3.164853 7.576822 0.962845 6.102102 2.758800 3.215150 6.033343 6.486334 1.820594 6.121281 0.000000 2.737455 4.004099 1.977126 2.669047 3.322118 4.210710 2.969979 6.884810 1.533411 5.285491 2.974026 3.360990 5.578810 5.910652 2.207330 5.718844 0.969126 0.000000 4.848468 4.443336 4.399261 6.200804 4.826301 4.259742 5.102395 0.962213 7.526907 3.250506 5.750652 5.235620 3.771717 3.358796 6.140489 3.330477 6.762399 6.091954 0.000000 4.402347 3.763455 4.189006 5.739054 4.467687 3.855409 4.933259 1.561025 7.451415 2.372104 5.811900 5.446782 3.340715 2.735572 6.207029 3.145035 6.774544 6.039536 0.980708 0.000000 3.762841 2.692012 4.101386 4.955281 3.950700 3.322855 4.735713 3.292566 7.321434 0.977926 5.961186 5.882875 2.889900 2.016225 6.354359 3.246209 6.837447 6.049453 2.766284 1.801218 0.000000 4.443147 3.199102 4.869388 5.513461 4.729547 4.115998 5.583575 3.793156 8.072601 1.556446 6.863446 6.825489 3.621147 2.682045 7.240747 4.051790 7.644196 6.824588 3.461092 2.484396 0.962410 0.000000 5.047277 5.158260 4.925518 6.320915 4.172992 3.448854 4.076729 3.624784 7.210688 4.489956 4.377571 3.761563 2.698377 3.041900 5.128773 1.720864 6.454140 6.124087 2.900074 3.236520 4.160128 4.999949 0.000000 5.039010 4.993162 4.769231 6.377301 4.429590 3.731614 4.445669 2.662985 7.374530 4.118282 4.842453 4.209479 3.012208 3.071877 5.474024 2.156186 6.585232 6.143431 1.982814 2.462478 3.701431 4.521847 0.970403 0.000000 4.938553 5.300342 4.649623 6.144504 4.052530 3.531737 3.728493 4.058590 6.618425 4.899928 3.732391 2.990800 3.171949 3.655724 4.448709 2.263826 5.818584 5.586915 3.304108 3.749775 4.728130 5.631201 0.974289 1.546600 0.000000 3.915879 4.313374 2.797388 5.032633 4.081061 4.105480 3.908351 3.459860 5.262114 4.215403 4.036211 3.473300 4.536005 4.597322 4.069141 4.136074 4.381176 3.827337 2.832527 3.290556 4.399669 5.273416 3.642841 3.191382 3.233522 0.000000 3.051954 3.532002 1.847389 4.112212 3.446274 3.636543 3.370929 3.921608 4.534503 3.733610 3.694568 3.356020 4.327829 4.380105 3.619378 4.134232 3.722473 3.043135 3.213252 3.398355 4.120474 4.980548 4.039107 3.673176 3.678086 0.970064 0.000000 4.104926 4.194020 3.195012 5.348238 4.242114 4.051018 4.253310 2.495671 6.030985 3.712189 4.607320 4.050595 4.193097 4.094014 4.778813 3.766697 5.192749 4.568548 1.873892 2.396085 3.717851 4.560045 3.253501 2.600672 3.095489 0.973993 1.546968 0.000000 4.759220 5.533747 4.098003 5.749828 4.080192 4.036330 3.401297 4.997890 5.348375 5.619027 2.786488 1.827835 4.360026 4.908572 3.217291 3.695681 4.465363 4.419417 4.249062 4.757983 5.726963 6.685196 2.850495 3.118108 1.910946 2.650044 3.064677 3.103400 0.000000 4.365528 5.049469 3.497109 5.418192 3.982771 3.978428 3.458922 4.351120 5.172722 5.084303 3.107205 2.272930 4.367003 4.747538 3.351427 3.773895 4.250262 4.026264 3.629111 4.160434 5.220185 6.167479 2.997961 2.962333 2.221303 1.667831 2.177048 2.217388 0.995848 0.000000 5.637352 6.449529 4.870226 6.565371 4.998285 4.990478 4.255564 5.525459 5.798360 6.523863 3.418519 2.447581 5.281094 5.827449 3.736148 4.564131 4.895756 4.962869 4.880317 5.500233 6.602628 7.554350 3.509428 3.750612 2.552495 3.173999 3.712450 3.684617 0.962259 1.577439 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:-1.3026,-1.4114,-.0073;-.3489,-2.4343,-.1994;-1.2436,-.5123,-1.1269;-2.5827,-1.8922,.1056;-.9186,-.6669,1.229;.0615,-.722,1.5414;-1.2745,.3066,1.2975;3.8549,.1015,-1.9171;-4.3619,.6224,-.5008;1.3776,-2.4608,-.38;-1.7805,1.6989,1.2812;-1.0933,2.3035,.9345;1.4979,-.7307,1.9869;2.005,-1.3801,1.4765;-2.5084,1.69,.6247;1.9245,.1431,1.7991;-3.5624,1.1033,-.7389;-2.9767,.4391,-1.1327;3.1046,.1292,-1.3153;2.9348,-.7931,-1.0283;2.3395,-2.3179,-.2767;2.7576,-3.1804,-.3636;2.5933,1.5853,1.14;2.9403,1.2913,.2828;1.8966,2.2326,.9283;.6437,1.3895,-1.931;-.0203,.6932,-1.8075;1.5057,.942,-1.8581;.3664,3.0437,.1207;.4431,2.5249,-.7258;.3522,3.9765,-.1152; 0.5418156 0.4159518 0.3193369 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= 3.46D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00201096825 -1013.04514338915 -0.043132420901 -1013.04536791875 -0.000224529592 -1013.04567335507 -0.000305436324 -1013.04569313662 -0.000019781552 -1013.04569450924 -0.000001372615 -1013.04569461091 -0.000000101672 -1013.04569462566 -0.000000014745 -1013.04569462580 -0.000000000144 -1013.04569462588 -0.000000000079 -1013.04569463 10 1.009732128330e+03 -4.594495318451e+03 1.475460268412e+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. PT3180S Thu Sep 29 22:27:00 2022 -24.66168 -24.65915 -24.63962 -19.17317 -19.16585 -19.16237 -19.14807 -19.14175 -19.13590 -19.13341 -19.13298 -19.12730 -6.86532 -1.21042 -1.17207 -1.15992 -1.06489 -1.06332 -1.05096 -1.04030 -1.03297 -1.02738 -1.01944 -1.01349 -1.00963 -0.60212 -0.59033 -0.58568 -0.57758 -0.56403 -0.55714 -0.55206 -0.54548 -0.54420 -0.53916 -0.53089 -0.50996 -0.50437 -0.46524 -0.44868 -0.44270 -0.43422 -0.42809 -0.42655 -0.42136 -0.41457 -0.40956 -0.40068 -0.39598 -0.38973 -0.38418 -0.37833 -0.37045 -0.36811 -0.35915 -0.34456 -0.33980 -0.33779 -0.33253 -0.32931 -0.32167 -0.02586 -0.00182 0.01168 0.02118 0.03913 0.04923 0.05837 0.07007 0.08207 0.08875 0.09483 0.10080 0.10674 0.10880 0.12182 0.12295 0.13192 0.14260 0.14549 0.14903 0.15252 0.16091 0.16707 0.17019 0.17740 0.18054 0.18673 0.19407 0.19557 0.19871 0.20473 0.21173 0.21544 0.21703 0.22264 0.22808 0.23057 0.23572 0.23756 0.24258 0.24680 0.24871 0.25606 0.26284 0.26957 0.27243 0.27568 0.28088 0.28509 0.28965 0.29266 0.29961 0.30323 0.30840 0.31633 0.32247 0.33735 0.34113 0.34976 0.35278 0.36679 0.37334 0.37499 0.38125 0.39570 0.40285 0.41091 0.41725 0.42251 0.43376 0.43864 0.44621 0.46473 0.47059 0.48328 0.49207 0.49457 0.49875 0.50891 0.51407 0.51683 0.52471 0.53105 0.53850 0.54198 0.54717 0.55530 0.56520 0.56771 0.58820 0.59304 0.59567 0.60608 0.61112 0.62821 0.63629 0.64846 0.65254 0.65428 0.66200 0.67505 0.67922 0.69095 0.69746 0.70005 0.70731 0.72288 0.73436 0.74426 0.75291 0.76523 0.77009 0.78591 0.78649 0.80525 0.81499 0.81723 0.82665 0.83236 0.83655 0.84820 0.85276 0.86104 0.86993 0.87340 0.88271 0.88868 0.89521 0.90787 0.91296 0.92439 0.92789 0.93432 0.94699 0.94991 0.95307 0.95813 0.96302 0.96834 0.98373 0.98683 0.99121 0.99255 1.00638 1.01605 1.01891 1.02076 1.02847 1.03322 1.04311 1.04467 1.05074 1.06048 1.06352 1.06824 1.07182 1.08484 1.09927 1.10257 1.11317 1.11592 1.12611 1.13115 1.13969 1.14876 1.15464 1.16834 1.18323 1.18385 1.19146 1.19426 1.20929 1.21580 1.22991 1.23490 1.23787 1.25149 1.25584 1.26202 1.27138 1.28074 1.28408 1.28759 1.29595 1.31069 1.31328 1.32136 1.32793 1.33847 1.35066 1.35361 1.36040 1.36505 1.37213 1.39086 1.39447 1.40026 1.40137 1.40881 1.41382 1.41729 1.43778 1.45190 1.45668 1.46624 1.47170 1.48130 1.48762 1.49668 1.50533 1.51545 1.51701 1.52683 1.54800 1.54922 1.56356 1.58248 1.58952 1.59697 1.60131 1.61305 1.62097 1.63608 1.65105 1.66690 1.67235 1.69775 1.70423 1.71247 1.72832 1.73661 1.74740 1.75408 1.77770 1.79048 1.80611 1.81892 1.83949 1.84308 1.86488 1.90334 1.91045 1.93245 1.93711 1.94982 1.97390 1.98907 2.02233 2.03146 2.05586 2.07422 2.07661 2.10483 2.11209 2.13247 2.16041 2.16945 2.18242 2.21178 2.22733 2.24308 2.26867 2.29255 2.30304 2.33476 2.37744 2.40753 2.47936 2.53333 2.59348 2.61796 2.62928 2.66808 2.67861 2.70419 2.72879 2.74047 2.75265 2.77226 2.78200 2.79954 2.80108 2.81068 2.82696 2.84962 2.87382 2.87809 2.90212 2.93967 2.97400 2.99764 3.00388 3.07457 3.09919 3.12604 3.13748 3.15206 3.17587 3.19258 3.21133 3.21912 3.22648 3.23623 3.25294 3.28091 3.29046 3.30675 3.31950 3.33381 3.33978 3.34577 3.36578 3.36790 3.37956 3.38173 3.39840 3.40374 3.41110 3.42297 3.43908 3.44140 3.44964 3.46426 3.46582 3.47991 3.49070 3.49281 3.49966 3.50999 3.51700 3.52613 3.52978 3.53838 3.55036 3.55991 3.58720 3.61008 3.63071 3.68369 3.69781 3.73516 3.75212 3.80030 3.80744 3.85028 3.85471 3.88896 3.91283 3.93010 3.97652 3.99806 4.02707 4.04073 4.05636 4.09637 4.11522 4.12399 4.13745 4.14148 4.15859 4.16566 4.17138 4.19271 4.22250 4.22792 4.24546 4.26086 4.29604 4.30249 4.31999 4.33930 4.34581 4.35649 4.37793 4.38035 4.39346 4.44464 4.59302 4.60564 4.62029 4.63153 4.65605 4.66380 4.68513 4.69221 4.69801 4.70732 4.70955 4.71827 4.73639 4.74642 4.75255 4.76844 4.78208 4.78569 4.80685 4.81514 4.82621 4.83709 4.85612 4.87024 4.87296 4.89423 4.92869 4.94824 4.95734 4.97586 4.99744 5.01008 5.04659 5.05221 5.06049 5.07628 5.08737 5.09043 5.10144 5.12401 5.14117 5.14751 5.16030 5.16317 5.17045 5.17964 5.18952 5.20295 5.21477 5.22087 5.24022 5.25251 5.25904 5.26305 5.27621 5.28122 5.29069 5.29358 5.29879 5.31209 5.32316 5.32486 5.34159 5.36254 5.36767 5.37508 5.38698 5.39771 5.40466 5.41683 5.42414 5.43491 5.45156 5.45763 5.47150 5.47651 5.50007 5.50891 5.52802 5.53287 5.54344 5.55876 5.56142 5.57593 5.58673 5.59007 5.59830 5.60494 5.61458 5.61859 5.64023 5.65611 5.67883 5.68790 5.70442 5.71742 5.73147 5.73326 5.74211 5.76149 5.76308 5.76938 5.79301 5.81083 5.82295 5.85461 5.88650 5.88858 5.96613 6.10781 6.44373 6.48487 6.51554 6.55019 6.56018 6.60888 6.63969 6.64192 6.65404 6.65541 6.68293 6.71232 6.74096 6.74810 6.76348 6.82213 6.87093 6.87532 6.91639 6.92575 6.95203 6.96150 6.96182 6.96438 6.97080 6.98345 6.99193 7.00169 7.00754 7.01803 7.02301 7.05413 7.06249 7.08414 7.09358 7.12247 7.13869 7.15989 7.18261 7.23187 7.35984 7.37815 7.42211 7.44810 7.49397 7.66263 8.03614 8.07014 14.33474 14.34267 14.35430 14.36962 14.37698 14.37923 14.38743 14.39209 14.39845 14.41081 14.41575 14.41999 14.42341 14.43671 14.44023 14.44159 14.44668 14.44987 14.45822 14.46012 14.46950 14.47623 14.48844 14.49060 14.50112 14.50817 14.60152 14.63954 14.65449 14.65770 14.66699 14.67479 14.68477 14.69379 14.71243 14.78956 14.91314 15.02221 15.03063 15.03747 15.04121 15.05162 15.07402 15.07962 15.08125 16.01426 19.33738 19.34331 19.36781 19.37061 19.38704 19.40428 19.40688 19.42302 19.45586 19.47940 19.51828 19.57496 19.59678 19.65699 19.69324 49.96855 49.98926 50.00764 50.02206 50.03936 50.05107 50.07897 50.08368 50.13675 66.98953 67.06007 67.08928 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 1.199934 -0.383191 -0.502120 -0.424933 -1.168510 0.698949 0.623436 0.271294 0.238786 0.365698 -0.784043 0.398759 -0.730978 0.272193 0.389633 0.430679 -0.564694 0.309842 -0.674209 0.400671 -0.634905 0.266526 -0.630658 0.298030 0.336707 -0.677595 0.330733 0.356895 -0.732180 0.458935 0.260315 -0.00000 4.1647 -0.0089 -2.9793 5.1207 -67.8147 -71.5143 -90.2451 -11.9324 -9.7212 1.0052 8.7100 5.0104 -13.7204 -11.9324 -9.7212 1.0052 13.9220 18.0171 -18.9238 47.5305 -33.4491 -46.9022 8.4479 -14.2864 -10.2007 -3.9884 -1642.7063 -1087.9405 -759.2799 -102.6223 -165.1618 -106.5909 -3.2645 -43.6263 24.4387 -585.8864 -446.0902 -388.5099 1.2477 -24.9319 9.7698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-025 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0456946 RMSD=3.051e-09 Dipole=-1.6079977,0.1795553,1.2003585 Quadrupole=10.3034549,-0.50902,-9.7944349,8.3800207,-5.8309792,2.4555257 PG=C01 [X(B1F3H18O9)] 0 0.9180782099 -1.5915322605 -0.2167086182 0 -0.2406670519 -2.3954378449 -0.1563434272 0 1.0510998412 -0.8833793227 1.0267917312 0 2.0601404768 -2.3201954857 -0.4340196349 0 0.7194619513 -0.6006925218 -1.3162487856 0 -0.2458026848 -0.389538701 -1.6078782852 0 1.283389305 0.2688988446 -1.2464334053 0 -3.7897793783 0.7135322368 2.03248379 0 4.348668208 -0.3836290858 0.4981892803 0 -1.9313076501 -2.0672217327 0.0628929417 0 2.0860511953 1.4957055834 -1.0336545739 0 1.5476067347 2.1769488951 -0.5820494651 0 -1.6444217753 -0.0125918793 -2.0122260231 0 -2.2874306681 -0.6040563505 -1.5925474474 0 2.7883176897 1.2260897255 -0.4050578479 0 -1.8676704414 0.8947496312 -1.6837464249 0 3.6741789141 0.2198559137 0.8267317068 0 2.9522665506 -0.3506940869 1.1309036537 0 -3.0471136274 0.6663142808 1.4225068886 0 -3.084241485 -0.2157397164 0.9954352522 0 -2.8364796613 -1.7012665 0.0074015967 0 -3.4365900897 -2.4529269076 -0.0258708473 0 -2.2046072898 2.3309995492 -0.7977259285 0 -2.6154081989 1.9935510013 0.014094366 0 -1.3832433756 2.7682646746 -0.5089358963 0 -0.3728926727 1.242685184 2.1570467459 0 0.1207320414 0.4441254931 1.9127889751 0 -1.3121664333 1.0131226463 2.0398823672 0 0.2822678076 3.0881847545 0.3716531295 0 0.0851357383 2.4760281122 1.1319932044 0 0.5014421036 3.9475226347 0.7450752442