Gaussian 16 GINC-CIBELES2-090 LAMSABHI Optimization 9-agua-BF3/ CONF82 gas EM64L-G16RevC.01 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4456,-1.5528,.8394;1.2431,-2.2967,-.0722;.0184,-.3795,.2013;-.6944,-2.3307,1.1609;1.6145,-1.9086,2.4454;-1.646,1.6547,1.5144;1.3194,-1.3458,-1.6471;-1.4742,2.113,-.4599;-2.1621,-1.5279,.238;-2.5727,.8615,.5469;-3.6362,-1.4923,-.2362;1.7875,-1.1338,-3.1077;1.6015,.9812,-1.6609;1.8243,1.6544,-.2803;.408,1.4612,2.259;-.4231,.2949,2.7479;-.5703,-.3393,-2.6262;-1.9532,-.4381,-1.9124;.0487,2.1624,-1.2387;-1.2256,1.4261,-1.9437;3.0286,1.5224,1.8465;1.9942,.3567,1.6714;1.2093,-1.1588,2.0046;-2.2287,1.7513,.7219;-2.8135,-.9975,-.2495;1.2765,-.7331,-2.4006;1.537,1.832,-1.1989;-.4462,1.2548,2.6693;-1.4598,.056,-2.5895;-.969,2.2403,-1.3749;2.1745,1.3036,1.467; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121576/Gau-127749.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121576/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF82 #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 9-agua-BF3/ CONF82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 7 9 23 24 28 26 24 30 25 24 25 25 26 26 27 27 31 28 31 28 26 29 25 29 27 30 29 30 31 23 31 1.4214 1.4022 1.4172 1.4478 1.8413 1.9106 0.9595 0.9884 1.7126 0.9721 1.448 1.053 0.9712 0.9699 2.0367 0.9602 0.96 1.8951 0.9703 0.9787 1.8162 0.9698 1.9424 0.9634 1.9018 0.9741 1.954 0.9726 1.5251 1.0297 1.5327 1.0257 0.9599 1.7389 0.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 24 28 25 23 1 1 5 6 6 8 9 9 9 10 10 11 7 7 7 12 12 13 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 15 15 21 1 1 1 1 1 1 2 4 10 15 18 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 9 25 31 29 31 5 22 22 8 10 10 10 11 18 11 18 18 12 13 17 13 17 17 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.4818 108.026 111.2644 108.5089 107.4161 113.0256 107.548 106.1224 161.7768 162.9961 163.9845 163.7124 112.3272 108.7225 125.3381 111.8084 105.3116 105.469 102.8753 106.6361 106.7512 124.4881 91.1136 122.4556 106.5152 105.0788 105.3837 125.0116 121.0615 91.4628 105.5658 104.0265 110.5047 106.3823 107.7254 103.0242 106.4549 103.8322 103.7875 110.4898 105.4189 105.1047 101.608 120.5269 110.4823 129.0153 80.0332 107.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 24 2 24 4 26 27 26 27 29 24 2 24 4 26 27 26 27 29 6 7 8 9 13 14 17 19 20 6 7 8 9 13 14 17 19 20 28 26 30 25 27 31 29 30 30 28 26 30 25 27 31 29 30 30 2 6 1 6 3 2 3 1 1 2 6 1 6 3 2 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.637 175.6376 172.8579 168.026 178.3961 170.4326 175.8636 168.9748 177.7238 179.4627 172.7712 174.1355 188.5423 185.8621 168.2193 189.5962 178.9535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 1 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 12 12 17 17 7 7 12 12 13 13 13 13 14 14 13 13 13 19 19 19 31 31 28 28 28 29 29 29 25 25 17 17 18 18 31 31 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 15 15 15 15 15 18 18 18 18 18 29 29 29 29 22 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 26 26 26 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 31 31 31 25 25 25 29 29 30 30 30 30 23 23 31 31 31 7 7 7 9 9 9 5 22 5 22 5 22 12 13 17 10 11 18 15 16 15 16 19 20 19 20 6 8 9 11 18 14 19 14 19 14 19 18 20 18 20 18 20 8 20 8 20 15 21 22 15 21 22 6 16 14 21 22 9 10 11 17 20 8 19 8 19 1 5 14 15 21 -0.0139 117.4223 -117.9649 -106.2174 11.2013 130.2292 -55.4351 87.638 -174.0281 -30.955 66.3138 -150.6131 -179.7091 45.0846 -48.6327 -55.9001 171.1538 37.1945 3.5887 -104.2393 113.8085 5.9806 8.1222 119.2894 -104.5258 6.6414 -98.2399 20.147 82.6366 -156.478 -24.8299 12.3923 -100.5644 -113.2557 133.7876 117.5649 4.6082 -3.2015 102.6645 120.6904 -133.4436 -107.9057 -2.0397 107.4566 -3.6959 -4.1271 -115.2796 -107.1869 102.9593 -24.4189 3.2409 -146.6129 86.0089 -113.3827 -0.1967 107.4262 -106.0801 -1.6363 -92.0827 11.7212 144.8418 99.9315 -9.2865 -113.3868 0.707 -3.8533 110.2406 63.8481 -159.0954 -74.4984 24.2702 152.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1136.0064551453 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= 8.53D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00133 0.00255 0.00449 0.00558 0.00660 0.00763 0.00835 0.00928 0.00994 0.01226 0.01383 0.01630 0.01821 0.01997 0.02147 0.02555 0.02732 0.02918 0.03143 0.03494 0.03566 0.03709 0.03835 0.03986 0.04073 0.04291 0.04647 0.04690 0.04830 0.05354 0.05389 0.05546 0.05661 0.05897 0.05945 0.06183 0.06361 0.06438 0.06602 0.06667 0.06896 0.07149 0.07303 0.07433 0.07565 0.07808 0.07916 0.08272 0.09032 0.09276 0.09374 0.10107 0.10314 0.10624 0.11122 0.11602 0.11808 0.11900 0.13282 0.14178 0.15192 0.15844 0.16841 0.17910 0.34226 0.36709 0.38217 0.39391 0.40440 0.41311 0.42576 0.47043 0.48342 0.49320 0.49492 0.50226 0.50847 0.51370 0.52101 0.52336 0.52717 0.55147 0.55461 0.55489 0.55650 0.55775 -2.71845674e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.69835 2.65696 2.69338 2.73976 3.36728 3.36969 1.81698 1.86600 3.32086 1.84760 2.78309 1.97928 1.84714 1.84110 3.66224 1.81888 1.81875 3.65948 1.84154 1.85035 3.44714 1.82969 4.08311 1.83647 3.62150 1.84306 3.61929 1.84339 2.90405 1.94319 2.94938 1.93226 1.81769 3.39363 1.85710 1.88738 1.88865 1.95844 1.89351 1.87695 1.95679 1.87818 1.88502 2.85281 2.39875 2.85583 2.81568 1.95901 1.89542 2.18118 1.92427 1.84760 1.82876 1.80700 1.86034 1.83902 2.14294 1.62417 2.14696 1.86136 1.79681 1.83434 2.16577 2.14055 1.61754 1.83945 1.81236 1.93116 1.90288 1.87345 1.78294 1.85040 1.81213 1.80900 1.91698 1.82483 1.82569 1.78036 2.09836 1.91771 2.21894 1.47173 1.86769 3.03294 2.95555 3.08519 3.01350 2.93912 3.08842 2.97849 3.07346 2.95247 3.07408 3.12898 3.01111 3.00975 3.31420 3.20697 2.90871 3.29427 3.14910 -0.07731 1.97048 -2.14459 -1.97077 0.07307 2.14331 -1.09542 1.38785 3.11434 -0.68558 1.03434 -2.76557 -3.08855 0.88002 -0.76553 -0.89898 3.08551 0.75730 0.32024 -1.57529 2.25262 0.35708 0.15298 2.07641 -1.81145 0.11198 -1.76381 0.27054 1.51163 -2.67218 -0.34905 0.20213 -1.76997 -1.95107 2.36001 2.03522 0.06312 -0.06181 1.77943 2.12975 -2.31220 -1.85437 -0.01313 1.83297 -0.08387 -0.11264 -2.02949 -2.04766 1.66213 -0.51848 -0.12497 -2.69837 1.40421 -1.65651 0.32230 1.59788 -2.17599 -0.30729 -1.68251 0.14895 2.46930 1.78411 -0.11833 -1.94896 0.02255 -0.04539 1.92613 1.21873 -2.68580 -1.21178 0.54648 2.76584 -0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 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0.00002 -0.00006 -0.00028 -0.00004 0.00032 0.00023 0.00002 -0.00024 0.00002 -0.00030 0.00004 0.00032 -0.00003 -0.00013 -0.00003 -0.00020 -0.00048 -0.00048 0.00005 0.00001 -0.00001 -0.00005 0.00010 -0.00006 -0.00004 -0.00002 -0.00002 -0.00116 0.00058 0.00090 0.00026 -0.00000 0.00034 -0.00009 -0.00011 0.00069 0.00052 0.00020 0.00002 -0.00012 0.00031 0.00034 0.00019 -0.00018 -0.00014 -0.00008 -0.00069 -0.00015 -0.00020 -0.00006 -0.00014 -0.00020 -0.00034 -0.00035 -0.00042 -0.00030 0.00012 -0.00002 0.00003 -0.00011 0.00000 -0.00014 0.00028 0.00003 0.00023 0.00018 -0.00007 0.00027 -0.00005 0.00004 -0.00000 0.00009 -0.00023 -0.00034 -0.00019 -0.00029 0.00101 0.00099 -0.00079 -0.00094 -0.00109 -0.00088 -0.00038 -0.00083 -0.00033 -0.00085 -0.00035 -0.00017 -0.00010 -0.00009 -0.00002 0.00019 0.00025 0.00009 0.00017 0.00042 0.00050 0.00013 0.00010 0.00061 -0.00015 -0.00019 0.00033 0.00004 -0.00008 0.00020 -0.00076 -0.00044 0.00087 0.00063 0.00081 -0.00042 -0.00039 -0.00004 -0.00006 -0.00001 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2.69834 2.65702 2.69345 2.73972 3.36706 3.36941 1.81699 1.86597 3.32139 1.84761 2.78271 1.97940 1.84716 1.84107 3.66298 1.81888 1.81875 3.65917 1.84157 1.85034 3.44754 1.82971 4.08204 1.83646 3.62249 1.84301 3.61815 1.84346 2.90386 1.94328 2.94871 1.93242 1.81770 3.39319 1.85713 1.88736 1.88863 1.95848 1.89346 1.87700 1.95678 1.87828 1.88487 2.85261 2.39886 2.85597 2.81505 1.95895 1.89550 2.18118 1.92444 1.84757 1.82845 1.80678 1.86032 1.83913 2.14321 1.62417 2.14680 1.86137 1.79645 1.83446 2.16604 2.14050 1.61750 1.83939 1.81215 1.93061 1.90231 1.87365 1.78294 1.85042 1.81228 1.80905 1.91698 1.82485 1.82569 1.78042 2.09709 1.91830 2.21982 1.47205 1.86773 3.03304 2.95566 3.08538 3.01420 2.93931 3.08887 2.97824 3.07351 2.95246 3.07426 3.12941 3.01130 3.00987 3.31400 3.20639 2.90838 3.29413 3.14925 -0.07742 1.97029 -2.14478 -1.97099 0.07279 2.14306 -1.09547 1.38783 3.11426 -0.68564 1.03429 -2.76560 -3.08831 0.88005 -0.76543 -0.89879 3.08543 0.75757 0.32043 -1.57498 2.25256 0.35714 0.15268 2.07620 -1.81167 0.11185 -1.76283 0.27156 1.51049 -2.67336 -0.35027 0.20125 -1.77022 -1.95174 2.35999 2.03446 0.06300 -0.06208 1.77917 2.12966 -2.31227 -1.85422 -0.01296 1.83307 -0.08384 -0.11218 -2.02909 -2.04759 1.66230 -0.51785 -0.12517 -2.69846 1.40457 -1.65673 0.32208 1.59820 -2.17673 -0.30763 -1.68148 0.14976 2.47037 1.78374 -0.11889 -1.94907 0.02246 -0.04542 1.92610 1.21622 -2.68831 -1.20942 0.54900 2.76937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.001618 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.353368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 7 9 23 24 28 26 24 30 25 24 25 25 26 26 27 27 31 28 31 28 26 29 25 29 27 30 29 30 31 23 31 1.4279 1.406 1.4253 1.4498 1.7819 1.7832 0.9615 0.9874 1.7573 0.9777 1.4727 1.0474 0.9775 0.9743 1.938 0.9625 0.9624 1.9365 0.9745 0.9792 1.8241 0.9682 2.1607 0.9718 1.9164 0.9753 1.9152 0.9755 1.5368 1.0283 1.5607 1.0225 0.9619 1.7958 0.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 24 28 25 23 1 1 5 6 6 8 9 9 9 10 10 11 7 7 7 12 12 13 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 15 15 21 1 1 1 1 1 1 2 4 10 15 18 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 9 25 31 29 31 5 22 22 8 10 10 10 11 18 11 18 18 12 13 17 13 17 17 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.1387 108.2117 112.2104 108.4903 107.5415 112.1156 107.6117 108.0036 163.4537 137.438 163.6267 161.3267 112.2431 108.5993 124.9726 110.2523 105.8598 104.7799 103.5334 106.5897 105.368 122.7817 93.0583 123.0117 106.6479 102.9496 105.1 124.0897 122.6445 92.6783 105.3929 103.8403 110.6472 109.0272 107.3408 102.1551 106.0203 103.8272 103.6482 109.8349 104.5548 104.6043 102.0071 120.2273 109.8765 127.1361 84.324 107.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 24 2 24 4 26 27 26 27 29 24 2 24 4 26 27 26 27 6 7 8 9 13 14 17 19 20 6 7 8 9 13 14 17 19 28 26 30 25 27 31 29 30 30 28 26 30 25 27 31 29 30 2 6 1 6 3 2 3 1 1 2 6 1 6 3 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3405 176.7683 172.661 168.3991 176.9532 170.6548 176.0963 169.1639 176.1317 179.2775 172.5238 172.4458 189.8896 183.7459 166.6566 188.7479 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 1 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 12 12 17 17 7 7 12 12 13 13 13 13 14 14 13 13 13 19 19 19 31 31 28 28 28 29 29 29 25 25 17 17 18 18 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 15 15 15 15 15 18 18 18 18 18 29 29 29 29 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 26 26 26 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 31 31 31 25 25 25 29 29 30 30 30 30 23 23 31 31 7 7 7 9 9 9 5 22 5 22 5 22 12 13 17 10 11 18 15 16 15 16 19 20 19 20 6 8 9 11 18 14 19 14 19 14 19 18 20 18 20 18 20 8 20 8 20 15 21 22 15 21 22 6 16 14 21 22 9 10 11 17 20 8 19 8 19 1 5 14 15 -4.4295 112.9002 -122.8758 -112.9167 4.1868 122.8027 -62.7631 79.5178 178.4383 -39.2808 59.2633 -158.4558 -176.9608 50.4215 -43.8618 -51.5076 176.7864 43.3903 18.3486 -90.2574 129.0654 20.4594 8.7651 118.9698 -103.7887 6.416 -101.0587 15.5006 86.6099 -153.1047 -19.999 11.5812 -101.4118 -111.7882 135.2188 116.6095 3.6165 -3.5417 101.9536 122.0256 -132.4791 -106.2475 -0.7521 105.0217 -4.8055 -6.4539 -116.2811 -117.3224 95.2329 -29.7067 -7.1603 -154.605 80.4553 -94.9109 18.4667 91.5516 -124.6749 -17.6063 -96.4009 8.5339 141.4802 102.2217 -6.78 -111.6673 1.292 -2.6005 110.3588 69.8283 -153.8851 -69.4296 31.3113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0363802072 0 0 0 0 0 0 0 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4456,-1.5528,.8394;1.2431,-2.2967,-.0722;.0184,-.3795,.2013;-.6944,-2.3307,1.1609;1.6145,-1.9086,2.4454;-1.6459,1.6547,1.5144;1.3193,-1.3459,-1.6471;-1.4742,2.113,-.4599;-2.1621,-1.5279,.238;-2.5727,.8615,.5469;-3.6362,-1.4923,-.2362;1.7875,-1.1338,-3.1076;1.6015,.9812,-1.6609;1.8243,1.6544,-.2803;.408,1.4612,2.259;-.4231,.2949,2.7479;-.5703,-.3393,-2.6262;-1.9532,-.4381,-1.9124;.0487,2.1624,-1.2387;-1.2256,1.4261,-1.9437;3.0286,1.5224,1.8465;1.9942,.3567,1.6714;1.2093,-1.1588,2.0046;-2.2287,1.7513,.7219;-2.8135,-.9975,-.2495;1.2765,-.7331,-2.4006;1.537,1.832,-1.1989;-.4462,1.2548,2.6693;-1.4598,.056,-2.5895;-.969,2.2403,-1.3749;2.1745,1.3036,1.467; 0.000000 1.421448 0.000000 1.402243 2.291399 0.000000 1.417164 2.296864 2.288301 0.000000 2.017929 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1141,-1.2206,-.5132;-1.0683,-2.3444,.3665;-.1348,-.3006,-.0994;-.7871,-1.669,-1.826;-3.1154,-1.1083,-.7662;-.018,2.2564,-1.4073;.2956,-2.0972,1.4863;1.5507,2.0002,-.1328;.7779,-.9458,-2.2815;1.1513,1.3663,-1.9463;1.9925,-.7207,-3.2266;1.2385,-2.4984,2.6573;.5369,.003,2.5281;-.5594,1.0736,2.2698;-1.9219,2.3956,-.1863;-2.0434,1.3009,-1.2183;2.3499,-1.1681,.7642;2.5436,-.724,-.7167;1.3273,1.5224,1.4819;2.4809,.8461,.5627;-3.0015,1.3009,2.2094;-2.4411,.5057,.9857;-2.3954,-.5435,-.471;.9656,2.1957,-1.4701;1.6229,-.4637,-2.3758;1.052,-1.7953,2.0271;.3727,.9633,2.5486;-1.752,2.2232,-1.1237;2.8996,-.609,.1842;2.0287,1.7411,.7625;-2.2518,1.2408,1.6099; 0.4986064 0.4574942 0.4447016 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 7.79D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -7.37243332e-01 -1.00697696e+00 4.59813774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.003364962 -0.002777786 0.001824797 0.002512140 -0.001450531 -0.005977065 -0.002450949 0.004193668 -0.003636569 -0.004473222 0.000269735 0.000717038 0.000398768 -0.001095346 0.000828957 0.001937474 -0.001142507 0.000110068 0.000020168 -0.003043438 0.004677701 0.002215295 -0.000636467 -0.002081342 0.003076002 -0.002254189 0.002095311 -0.001087555 -0.002506730 -0.000962227 -0.001790803 -0.001357373 0.000331687 0.001588539 -0.000881143 -0.001976594 0.000979752 -0.003411361 -0.001322437 0.000058140 0.000307796 0.000688863 0.002051152 0.002372665 0.001666627 0.002273851 -0.002357860 0.001368145 0.000917779 -0.001551165 0.000426938 -0.000621764 -0.002011264 0.001718817 -0.001048349 -0.000419001 -0.000309954 0.001420332 0.001679414 0.001356995 0.001112575 0.000713567 0.001569096 0.002012314 -0.002327750 0.000514454 -0.001807839 0.001566515 0.000806400 -0.003357797 0.001940916 0.000316225 0.001415851 0.004426941 -0.001760488 -0.002102410 0.002248389 -0.001592629 0.000193016 0.003785822 0.001484116 -0.003827616 0.003242339 0.001239867 -0.001294007 0.000546135 -0.001797653 -0.001419930 0.002044988 0.000320261 -0.002265869 -0.000114978 -0.002645404 0.005977065 0.002098686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99700579041 -1012.99700668683 -0.000000896418 -1012.99700666969 0.000000017140 -1012.99700671185 -0.000000042165 -1012.99700671206 -0.000000000210 -1012.99700671214 -0.000000000079 -1012.99700671 6 1.009875282952e+03 -4.678352314925e+03 1.517464542818e+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) PT25831.100S Wed Mar 13 08:52:18 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.768808 -0.357313 -0.342148 -0.366182 0.301378 0.428544 0.290432 0.529398 0.294571 0.335396 0.308562 0.313467 0.353134 0.397249 0.347335 0.291043 0.359037 0.354965 0.497409 0.472970 0.301906 0.378439 -0.772578 -0.712706 -0.663294 -0.669030 -0.689926 -0.616056 -0.653439 -0.762865 -0.718504 -0.00000 -24.64848 -24.64820 -24.64359 -19.17435 -19.16108 -19.15978 -19.15274 -19.13706 -19.13608 -19.13357 -19.13029 -19.12803 -6.85959 -1.20433 -1.15953 -1.15850 -1.08231 -1.04967 -1.04810 -1.04432 -1.02723 -1.02600 -1.01922 -1.01809 -1.01044 -0.58778 -0.58080 -0.57414 -0.57293 -0.56923 -0.56670 -0.55077 -0.54604 -0.54195 -0.53911 -0.52780 -0.50731 -0.50480 -0.45101 -0.44353 -0.44046 -0.43201 -0.43139 -0.41883 -0.41833 -0.41516 -0.40615 -0.40261 -0.39477 -0.39151 -0.38524 -0.37492 -0.36744 -0.35565 -0.35379 -0.34650 -0.33429 -0.33370 -0.33296 -0.33120 -0.32022 -0.02313 -0.00291 0.00338 0.01748 0.04634 0.06351 0.06482 0.07615 0.08037 0.09169 0.09433 0.11161 0.11659 0.12174 0.13287 0.13951 0.14048 0.14323 0.15232 0.15536 0.15945 0.16230 0.17134 0.17602 0.18002 0.18810 0.19543 0.20108 0.20385 0.21076 0.21245 0.21683 0.21805 0.22232 0.22637 0.23140 0.23477 0.23765 0.24434 0.25146 0.25616 0.26316 0.26965 0.27215 0.27738 0.28514 0.28944 0.29200 0.30221 0.30491 0.30647 0.31260 0.31742 0.32623 0.33154 0.33921 0.35280 0.36047 0.37907 0.38489 0.38712 0.40117 0.41972 0.42589 0.43329 0.44039 0.44952 0.46853 0.47980 0.49026 0.49538 0.50660 0.50848 0.51630 0.52479 0.52897 0.53759 0.54243 0.56103 0.56228 0.56941 0.58383 0.58609 0.58832 0.60628 0.61105 0.61650 0.62576 0.63345 0.64734 0.65092 0.66078 0.66576 0.66992 0.68670 0.76689 0.94036 0.95994 0.96263 0.96856 0.97391 0.98648 0.98871 0.99555 1.00496 1.01204 1.02536 1.02653 1.03240 1.03839 1.04449 1.04928 1.05228 1.06130 1.07245 1.07354 1.07858 1.09251 1.10156 1.11326 1.11606 1.12409 1.13428 1.15602 1.20276 1.20534 1.24166 1.25479 1.27025 1.27451 1.27633 1.28218 1.28506 1.29676 1.30436 1.32285 1.33220 1.34647 1.35691 1.37250 1.38019 1.38983 1.39466 1.39558 1.40133 1.41027 1.42416 1.43737 1.45036 1.46945 1.47605 1.47955 1.49483 1.50391 1.52109 1.52477 1.54788 1.56425 1.57820 1.58434 1.58819 1.60706 1.62882 1.63411 1.64456 1.66346 1.66702 1.68427 1.70005 1.70675 1.72465 1.74550 1.76065 1.77094 1.79564 1.81443 1.81468 1.82476 1.85070 1.87031 1.90884 1.96512 1.98691 2.01251 2.02772 2.03779 2.04649 2.08835 2.15175 2.17140 2.18469 2.19521 2.20928 2.21515 2.25207 2.25785 2.28191 2.31212 2.33939 2.35799 2.37040 2.39253 2.41187 2.44671 2.46294 2.47224 2.48395 2.50082 2.53459 2.60262 2.62026 2.66368 2.66402 2.67931 2.68489 2.70083 2.74272 2.76257 2.77385 2.81383 2.83191 2.84378 2.85384 2.96000 3.04493 3.05769 3.06964 3.09076 3.10753 3.11473 3.11718 3.11906 3.12430 3.13746 3.14054 3.14509 3.15303 3.15662 3.16351 3.19799 3.22100 3.28935 3.29163 3.29348 3.30647 3.31505 3.32053 3.33562 3.34852 3.37114 3.50938 3.51725 3.66835 3.68007 3.69281 3.69924 3.71340 3.72059 3.76699 3.78249 3.80360 3.81243 3.83877 3.85018 3.85893 3.87061 3.87722 3.88115 3.88921 3.90004 3.90519 3.91630 3.91895 3.92931 3.94353 3.95759 3.96645 3.97474 4.09679 4.22565 4.24300 4.36235 4.64534 4.71769 4.97657 4.99004 4.99748 5.00445 5.02263 5.03217 5.04172 5.08108 5.21636 5.33332 5.36399 5.37964 5.39853 5.41384 5.44840 5.47053 5.51334 5.56491 5.63249 5.63874 5.65402 5.66709 5.67662 5.67890 5.72551 5.74828 5.77528 6.32160 6.37973 6.40796 6.42529 6.53338 6.58182 6.60778 6.63807 6.70019 14.57458 49.88600 49.88934 49.89331 49.90250 49.91519 49.92093 49.94437 49.95589 49.98138 66.84935 66.85392 66.87990 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.762368 -0.356439 -0.333281 -0.353019 0.307447 0.448975 0.286643 0.541907 0.289065 0.353440 0.309497 0.309992 0.352423 0.414044 0.294779 0.308578 0.356522 0.356280 0.519086 0.489023 0.295112 0.352378 -0.754706 -0.755226 -0.668246 -0.668032 -0.713326 -0.592637 -0.661018 -0.793351 -0.698275 -0.00000 -7.78221961e-01 -1.13163756e+00 4.08532107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9780 -2.8763 1.0384 3.6420 -74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095 3.7327 -10.0035 6.2708 -6.1178 -9.9108 -0.2095 -77.2980 -34.3272 -22.9622 6.4751 -14.7055 5.3131 14.1961 -41.7471 34.1586 -16.7596 -1363.9953 -1225.0542 -1024.4863 29.3007 -88.7595 -51.8945 -2.9578 -111.7445 -30.2628 -449.9292 -328.9214 -374.8422 53.7925 -2.7165 -69.4004 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9970067 8.668E-9 2.074E-5 9.2926326,-8.0905095,-1.2021232,5.319705,2.6994749,2.2735665 C01 [X(B1F3H18O9)] 0.9961457 -1.029563 0.0287238 -0.000025939 -0.000077759 0.000035552 -0.000001980 0.000009579 -0.000009137 -0.000010458 0.000036163 -0.000010055 0.000027299 0.000035179 -0.000021802 0.000000519 0.000016809 0.000009915 -0.000028731 0.000005173 -0.000012899 0.000014305 0.000001396 0.000022715 -0.000040199 -0.000018872 0.000027451 0.000021489 -0.000001418 -0.000008943 0.000008847 0.000028225 -0.000014444 0.000006193 0.000001917 0.000000290 -0.000000510 0.000001213 0.000001067 0.000002862 0.000014086 0.000008385 0.000002790 0.000005802 0.000006871 0.000000138 0.000003582 -0.000017160 0.000010540 0.000000421 0.000007967 -0.000028849 -0.000008119 -0.000021042 -0.000004108 0.000024105 0.000021546 0.000020954 -0.000000110 0.000004524 -0.000010759 -0.000003840 -0.000007719 0.000008121 0.000005365 -0.000028477 0.000046675 0.000005918 0.000041082 -0.000015358 -0.000015838 -0.000035971 0.000041816 0.000021175 0.000000320 -0.000029680 -0.000026772 0.000004885 -0.000004939 -0.000016680 -0.000009133 0.000005719 -0.000003544 -0.000016454 0.000000613 -0.000016934 0.000020180 0.000043241 -0.000001329 -0.000004242 -0.000002454 -0.000008819 -0.000001749 -0.000058159 -0.000016076 0.000006476 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3952,-1.516,.7531;1.2912,-2.2227,-.1052;-.021,-.35,.0868;-.7463,-2.3388,.98;1.3204,-1.8606,2.5158;-1.6354,1.5458,1.5228;1.3489,-1.3519,-1.6588;-1.4722,2.0472,-.4452;-2.1501,-1.5602,.2037;-2.5577,.7455,.5435;-3.6427,-1.4757,-.2254;1.8179,-1.132,-3.1261;1.6205,.989,-1.6336;1.8316,1.6823,-.2588;.3996,1.7712,2.4939;-.133,.3767,2.7172;-.5884,-.3927,-2.624;-1.9644,-.4816,-1.8982;.0337,2.1478,-1.2245;-1.2241,1.4044,-1.9305;3.14,1.4335,1.8016;2.0043,.3664,1.6779;1.0294,-1.1089,1.9916;-2.2377,1.6431,.7463;-2.8058,-1.0014,-.2581;1.2844,-.7466,-2.4239;1.5401,1.8472,-1.1789;-.4084,1.3078,2.7581;-1.4758,.0099,-2.5848;-.9838,2.2156,-1.3563;2.2454,1.2973,1.4755; Gaussian 16 GINC-CIBELES2-090 LAMSABHI Optimization 9-agua-BF3/ CONF82 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3952,-1.516,.7531;1.2912,-2.2227,-.1052;-.021,-.35,.0868;-.7463,-2.3388,.98;1.3204,-1.8606,2.5158;-1.6354,1.5458,1.5228;1.3489,-1.3519,-1.6588;-1.4722,2.0472,-.4452;-2.1501,-1.5602,.2037;-2.5577,.7455,.5435;-3.6427,-1.4757,-.2254;1.8179,-1.132,-3.1261;1.6205,.989,-1.6336;1.8316,1.6823,-.2588;.3996,1.7712,2.4939;-.133,.3767,2.7172;-.5884,-.3927,-2.624;-1.9644,-.4816,-1.8982;.0337,2.1478,-1.2245;-1.2241,1.4044,-1.9305;3.14,1.4335,1.8016;2.0043,.3664,1.6779;1.0294,-1.1089,1.9916;-2.2377,1.6431,.7463;-2.8058,-1.0014,-.2581;1.2844,-.7466,-2.4239;1.5401,1.8473,-1.1789;-.4084,1.3078,2.7581;-1.4758,.0099,-2.5848;-.9838,2.2156,-1.3563;2.2454,1.2973,1.4755; Optimization 9-agua-BF3/ CONF82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF82/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 7 9 23 24 28 26 24 30 25 24 25 25 26 26 27 27 31 28 31 28 26 29 25 29 27 30 29 30 31 23 31 1.4279 1.406 1.4253 1.4498 1.7819 1.7832 0.9615 0.9874 1.7573 0.9777 1.4727 1.0474 0.9775 0.9743 1.938 0.9625 0.9624 1.9365 0.9745 0.9792 1.8241 0.9682 2.1607 0.9718 1.9164 0.9753 1.9152 0.9755 1.5368 1.0283 1.5607 1.0225 0.9619 1.7958 0.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 24 28 25 23 1 1 5 6 6 8 9 9 9 10 10 11 7 7 7 12 12 13 13 13 14 6 6 15 17 17 18 8 8 19 14 14 14 15 15 21 1 1 1 1 1 1 2 4 10 15 18 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 7 9 25 31 29 31 5 22 22 8 10 10 10 11 18 11 18 18 12 13 17 13 17 17 14 19 19 15 16 16 18 20 20 19 20 20 15 21 22 21 22 22 108.1387 108.2117 112.2104 108.4903 107.5415 112.1156 107.6117 108.0036 163.4537 137.438 163.6267 161.3267 112.2431 108.5993 124.9726 110.2523 105.8598 104.7799 103.5334 106.5897 105.368 122.7817 93.0583 123.0117 106.6479 102.9496 105.1 124.0897 122.6445 92.6783 105.3929 103.8403 110.6472 109.0272 107.3408 102.1551 106.0203 103.8272 103.6482 109.8349 104.5548 104.6043 102.0071 120.2273 109.8765 127.1361 84.324 107.0109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 24 2 24 4 26 27 26 27 29 24 2 24 4 26 27 26 27 29 6 7 8 9 13 14 17 19 20 6 7 8 9 13 14 17 19 20 28 26 30 25 27 31 29 30 30 28 26 30 25 27 31 29 30 30 2 6 1 6 3 2 3 1 1 2 6 1 6 3 2 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.7744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3405 176.7683 172.661 168.3991 176.9532 170.6548 176.0963 169.1639 176.1317 179.2775 172.5238 172.4458 189.8896 183.7459 166.6566 188.7479 180.4304 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 1 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 12 12 17 17 7 7 12 12 13 13 13 13 14 14 13 13 13 19 19 19 31 31 28 28 28 29 29 29 25 25 17 17 18 18 31 31 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 15 15 15 15 15 18 18 18 18 18 29 29 29 29 22 22 22 22 22 2 2 2 4 4 4 23 23 23 23 23 23 26 26 26 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 31 31 31 25 25 25 29 29 30 30 30 30 23 23 31 31 31 7 7 7 9 9 9 5 22 5 22 5 22 12 13 17 10 11 18 15 16 15 16 19 20 19 20 6 8 9 11 18 14 19 14 19 14 19 18 20 18 20 18 20 8 20 8 20 15 21 22 15 21 22 6 16 14 21 22 9 10 11 17 20 8 19 8 19 1 5 14 15 21 -4.4295 112.9002 -122.8758 -112.9167 4.1868 122.8027 -62.7631 79.5178 178.4383 -39.2808 59.2633 -158.4558 -176.9608 50.4215 -43.8618 -51.5076 176.7864 43.3903 18.3486 -90.2574 129.0654 20.4594 8.7651 118.9698 -103.7887 6.416 -101.0587 15.5006 86.6099 -153.1047 -19.999 11.5812 -101.4118 -111.7882 135.2188 116.6095 3.6165 -3.5417 101.9536 122.0256 -132.4791 -106.2475 -0.7521 105.0217 -4.8055 -6.4539 -116.2811 -117.3224 95.2329 -29.7067 -7.1603 -154.605 80.4553 -94.9109 18.4667 91.5516 -124.6749 -17.6063 -96.4009 8.5339 141.4802 102.2217 -6.78 -111.6673 1.292 -2.6005 110.3588 69.8283 -153.8851 -69.4296 31.3113 158.4708 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00034 0.00063 0.00101 0.00154 0.00177 0.00246 0.00272 0.00320 0.00342 0.00413 0.00424 0.00462 0.00536 0.00567 0.00599 0.00693 0.00758 0.00833 0.00864 0.00937 0.00955 0.01017 0.01099 0.01170 0.01193 0.01217 0.01259 0.01328 0.01382 0.01417 0.01453 0.01506 0.01568 0.01800 0.01868 0.01970 0.02010 0.02154 0.02305 0.02385 0.02439 0.02746 0.02828 0.03203 0.03456 0.03600 0.03883 0.04361 0.04506 0.04645 0.04896 0.05125 0.05289 0.05805 0.05953 0.06274 0.06579 0.06829 0.07830 0.08294 0.09289 0.09929 0.13445 0.13722 0.22590 0.24612 0.26245 0.28052 0.30380 0.31362 0.37867 0.42420 0.43832 0.45103 0.45571 0.46058 0.46568 0.47692 0.48141 0.48418 0.49338 0.50573 0.53893 0.53909 0.54059 0.54089 Angle between quadratic step and forces= 68.23 degrees. 1 2 3 0.00088714 0.00000281 0.00000000 0.00000846 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.69835 2.65696 2.69338 2.73976 3.36728 3.36969 1.81698 1.86600 3.32086 1.84760 2.78309 1.97928 1.84714 1.84110 3.66224 1.81888 1.81875 3.65948 1.84154 1.85035 3.44714 1.82969 4.08311 1.83647 3.62150 1.84306 3.61929 1.84339 2.90405 1.94319 2.94938 1.93226 1.81769 3.39363 1.85710 1.88738 1.88865 1.95844 1.89351 1.87695 1.95679 1.87818 1.88502 2.85281 2.39875 2.85583 2.81568 1.95901 1.89542 2.18118 1.92427 1.84760 1.82876 1.80700 1.86034 1.83902 2.14294 1.62417 2.14696 1.86136 1.79681 1.83434 2.16577 2.14055 1.61754 1.83945 1.81236 1.93116 1.90288 1.87345 1.78294 1.85040 1.81213 1.80900 1.91698 1.82483 1.82569 1.78036 2.09836 1.91771 2.21894 1.47173 1.86769 3.03294 2.95555 3.08519 3.01350 2.93912 3.08842 2.97849 3.07346 2.95247 3.07408 3.12898 3.01111 3.00975 3.31420 3.20697 2.90871 3.29427 3.14910 -0.07731 1.97048 -2.14459 -1.97077 0.07307 2.14331 -1.09542 1.38785 3.11434 -0.68558 1.03434 -2.76557 -3.08855 0.88002 -0.76553 -0.89898 3.08551 0.75730 0.32024 -1.57529 2.25262 0.35708 0.15298 2.07641 -1.81145 0.11198 -1.76381 0.27054 1.51163 -2.67218 -0.34905 0.20213 -1.76997 -1.95107 2.36001 2.03522 0.06312 -0.06181 1.77943 2.12975 -2.31220 -1.85437 -0.01313 1.83297 -0.08387 -0.11264 -2.02949 -2.04766 1.66213 -0.51848 -0.12497 -2.69837 1.40421 -1.65651 0.32230 1.59788 -2.17599 -0.30729 -1.68251 0.14895 2.46930 1.78411 -0.11833 -1.94896 0.02255 -0.04539 1.92613 1.21873 -2.68580 -1.21178 0.54648 2.76584 -0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 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0.00213 -0.00016 -0.00079 -0.00025 -0.00005 -0.00010 0.00011 -0.00530 -0.00447 0.00450 0.00537 0.00831 2.69838 2.65717 2.69316 2.73968 3.36613 3.36926 1.81696 1.86599 3.32114 1.84764 2.78205 1.97955 1.84716 1.84106 3.66396 1.81886 1.81874 3.66059 1.84151 1.85039 3.44702 1.82972 4.08115 1.83648 3.62243 1.84299 3.61892 1.84342 2.90410 1.94321 2.94925 1.93224 1.81770 3.39481 1.85704 1.88733 1.88868 1.95844 1.89342 1.87689 1.95695 1.87844 1.88492 2.85245 2.39912 2.85684 2.81289 1.95925 1.89581 2.18107 1.92510 1.84749 1.82842 1.80732 1.86033 1.83808 2.14369 1.62364 2.14718 1.86133 1.79582 1.83491 2.16571 2.14070 1.61783 1.83943 1.81217 1.93006 1.90160 1.87397 1.78284 1.85052 1.81287 1.80840 1.91710 1.82508 1.82569 1.78085 2.09466 1.91889 2.22141 1.47281 1.86784 3.03276 2.95589 3.08547 3.01439 2.93878 3.09002 2.97758 3.07334 2.95246 3.07397 3.12963 3.01140 3.01073 3.31399 3.20610 2.90782 3.29406 3.14942 -0.07836 1.96931 -2.14554 -1.97151 0.07224 2.14245 -1.09666 1.38714 3.11320 -0.68619 1.03326 -2.76613 -3.08810 0.88105 -0.76476 -0.89768 3.08580 0.75816 0.32109 -1.57398 2.25334 0.35827 0.15207 2.07579 -1.81243 0.11129 -1.76032 0.27476 1.50617 -2.67688 -0.35344 0.20003 -1.77072 -1.95198 2.36046 2.03375 0.06299 -0.06218 1.77840 2.13032 -2.31228 -1.85369 -0.01310 1.83359 -0.08358 -0.11148 -2.02865 -2.04716 1.66280 -0.51626 -0.12457 -2.69779 1.40633 -1.65746 0.32140 1.59804 -2.17856 -0.30852 -1.68111 0.15041 2.47143 1.78395 -0.11912 -1.94921 0.02250 -0.04548 1.92623 1.21344 -2.69027 -1.20727 0.55185 2.77415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.004603 0.000888 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.570022e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1138.0520011271 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) -0.0365186844 0.000000 1.427908 0.000000 1.406003 2.294733 0.000000 1.425277 2.311370 2.297681 0.000000 2.020355 2.646109 3.159307 2.618886 0.000000 3.753731 5.041512 2.874401 4.021867 4.618033 0.000000 2.598793 1.781890 2.434674 3.510991 4.205561 5.236889 0.000000 4.197546 5.097400 2.852235 4.668523 5.642370 2.037359 4.580942 0.000000 2.604250 3.518012 2.451743 1.783161 4.180955 3.413476 3.969229 3.727375 0.000000 3.725345 4.903583 2.800642 3.603469 5.071631 1.565271 4.950855 1.962210 2.365957 0.000000 4.154919 4.991495 3.805398 3.253789 5.682830 4.026744 5.194743 4.143647 1.555347 2.588837 0.000000 4.149690 3.254655 3.783653 4.989160 5.710478 6.380272 1.556075 5.302736 5.197628 6.011419 6.192696 0.000000 3.670566 3.572068 2.728973 4.848432 5.042567 4.568728 2.356814 3.478013 4.908271 4.717695 5.979864 2.601083 0.000000 3.649166 3.945191 2.771579 4.934508 4.528955 3.900354 3.376266 3.329089 5.155659 4.559325 6.319912 4.017677 1.554018 0.000000 3.719711 4.847855 3.235783 4.527371 3.746735 2.266073 5.282020 3.495403 4.779511 3.688051 5.854636 6.482642 4.374718 3.104187 0.000000 2.778285 4.092801 2.731167 3.281428 2.675476 2.247366 4.932843 3.818948 3.759995 3.277211 4.940439 6.342391 4.730584 3.797445 1.509352 0.000000 3.692443 3.636724 2.769889 4.098936 5.675886 4.695709 2.367439 3.388409 3.434742 3.899610 4.031685 2.566866 2.787393 3.969378 5.643704 5.415472 0.000000 3.696923 4.104248 2.781077 3.635596 5.672313 3.990197 3.434018 2.957718 2.369784 2.796418 2.569678 4.029400 3.883831 4.666816 5.473025 5.039090 1.558175 0.000000 4.179140 4.683490 2.821599 5.059457 5.631369 3.270480 3.763779 1.698619 4.534042 3.436288 5.257724 4.190007 2.006931 2.093218 3.755300 4.324517 2.966423 3.370425 0.000000 4.284021 4.776411 2.931702 4.765638 6.074877 3.480542 3.780398 1.637324 3.768393 2.886779 4.129374 4.137209 2.890067 3.494129 4.727162 4.883384 2.028478 2.026318 1.622693 0.000000 4.163346 4.519135 4.014180 5.478047 3.830398 4.784879 4.789722 5.166936 6.284952 5.875424 7.653582 5.710772 3.782462 2.453442 2.846612 3.559164 6.068160 6.588737 4.395093 5.742406 0.000000 2.643452 3.223585 2.673280 3.920537 2.475673 3.829132 3.809926 4.406607 4.810745 4.716173 6.237273 5.035724 3.391267 2.347822 2.283490 2.376550 5.079804 5.409043 3.934514 4.951799 1.563352 0.000000 1.449818 2.388725 2.303818 2.385223 0.961506 3.790561 3.672412 4.707075 3.675541 4.289913 5.184428 5.178169 4.229948 3.674005 2.990598 2.021005 4.943091 4.948463 4.684084 5.174735 3.309738 1.795834 0.000000 4.112425 5.303039 3.053010 4.258458 5.297785 0.987447 5.255288 1.472747 3.250056 0.974270 3.555983 6.256554 4.580092 4.191764 3.166318 3.149230 4.268922 3.403315 3.049322 2.872232 5.484277 4.526793 4.449483 0.000000 3.396112 4.277833 2.880657 2.750143 5.045614 3.321053 4.398401 3.332727 0.977466 1.937972 0.962510 5.442477 5.044366 5.357902 5.053220 4.230260 3.299183 1.915245 4.349017 3.329622 6.747133 5.362397 4.447655 2.885269 0.000000 3.387610 2.748634 2.857437 4.271455 5.063847 5.418139 0.977707 4.395344 4.400155 5.078748 5.444315 0.962440 1.936514 3.299432 5.595224 5.449854 1.916414 3.301663 3.373422 3.341078 5.104043 4.310618 4.437653 5.307142 4.635176 0.000000 4.044185 4.216572 2.977780 5.235657 5.239007 4.180202 3.240613 3.106836 5.209575 4.579651 6.229975 3.569979 0.974504 0.979162 3.846584 4.487918 3.411216 4.268771 1.536758 2.898615 3.408019 3.251133 4.364835 4.245025 5.277269 2.888495 0.000000 3.555218 4.852989 3.167634 4.071025 3.617428 1.757325 5.447097 3.455332 4.217026 3.136877 5.206660 6.747803 4.848165 3.776207 0.968228 0.971819 5.647205 5.225330 4.094195 4.759996 3.677237 2.806075 2.914605 2.739677 4.491872 5.825700 4.425844 0.000000 4.119543 4.334626 3.063220 4.330897 6.110107 4.388156 3.269726 2.954311 3.270346 3.390809 3.531107 3.527832 3.383891 4.375566 5.693127 5.481598 0.975303 0.975482 2.949450 1.560742 6.524800 5.514362 5.335840 3.787292 2.864397 2.866547 3.801061 5.600858 0.000000 4.502962 5.141948 3.097096 5.124260 6.076022 3.026928 4.273223 1.047391 4.248567 2.871905 4.687675 4.710459 2.892038 3.068464 4.115254 4.549588 2.926929 2.920634 1.028293 1.022507 5.252651 4.642708 5.129718 2.514177 3.856780 3.880636 2.556854 4.252483 2.572193 0.000000 3.443880 3.974955 3.127125 4.734700 3.451082 3.889043 4.200767 4.251117 5.394729 4.923752 6.726988 5.221112 3.186240 1.824147 2.160689 2.836529 5.262425 5.680599 3.592382 4.863143 0.961879 0.982736 2.744931 4.555151 5.814131 4.506306 2.801096 2.947508 5.656062 4.392109 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1141,-1.2206,-.5132;-1.0683,-2.3444,.3665;-.1348,-.3006,-.0994;-.7871,-1.669,-1.826;-3.1154,-1.1083,-.7662;-.018,2.2564,-1.4073;.2956,-2.0972,1.4863;1.5507,2.0002,-.1328;.7779,-.9458,-2.2815;1.1513,1.3663,-1.9463;1.9925,-.7207,-3.2266;1.2385,-2.4984,2.6573;.5369,.003,2.5281;-.5594,1.0736,2.2698;-1.9219,2.3956,-.1863;-2.0434,1.3009,-1.2183;2.3499,-1.1681,.7642;2.5436,-.724,-.7167;1.3273,1.5224,1.4819;2.4809,.8461,.5627;-3.0015,1.3009,2.2094;-2.4411,.5057,.9857;-2.3954,-.5435,-.471;.9656,2.1957,-1.4701;1.6229,-.4637,-2.3758;1.052,-1.7953,2.0271;.3727,.9633,2.5486;-1.752,2.2232,-1.1237;2.8996,-.609,.1842;2.0287,1.7411,.7625;-2.2518,1.2408,1.6099; 0.4986064 0.4574942 0.4447016 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= 7.79D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99700671212 -1012.99700671 1 1.009875267880e+03 -4.678352299776e+03 1.517464542741e+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= 880000000 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 84.65% of shell-pairs survive, threshold= 0.20 IRatSp=85. 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= 4.43D+01 1.02D+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= 2.60D+00 1.99D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-02 1.37D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.31D-05 1.07D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.30D-07 3.66D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-10 7.99D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.01D-13 2.79D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.04D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.922 -2.031 90.101 -1.859 -0.818 93.973 110.248 0.162 108.867 -1.494 0.559 112.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10460.900S Wed Mar 13 09:14:41 2024 -24.64848 -24.64820 -24.64359 -19.17435 -19.16108 -19.15978 -19.15274 -19.13706 -19.13608 -19.13357 -19.13029 -19.12803 -6.85959 -1.20433 -1.15953 -1.15850 -1.08231 -1.04967 -1.04810 -1.04432 -1.02723 -1.02600 -1.01922 -1.01809 -1.01044 -0.58778 -0.58080 -0.57414 -0.57293 -0.56923 -0.56670 -0.55077 -0.54604 -0.54195 -0.53911 -0.52780 -0.50731 -0.50480 -0.45101 -0.44353 -0.44046 -0.43201 -0.43139 -0.41883 -0.41833 -0.41516 -0.40615 -0.40261 -0.39477 -0.39151 -0.38524 -0.37492 -0.36744 -0.35565 -0.35379 -0.34650 -0.33429 -0.33370 -0.33296 -0.33120 -0.32022 -0.02313 -0.00291 0.00338 0.01748 0.04634 0.06351 0.06482 0.07615 0.08037 0.09169 0.09433 0.11161 0.11659 0.12174 0.13287 0.13951 0.14048 0.14323 0.15232 0.15536 0.15945 0.16230 0.17134 0.17602 0.18002 0.18810 0.19543 0.20108 0.20385 0.21076 0.21245 0.21683 0.21805 0.22232 0.22637 0.23140 0.23477 0.23765 0.24434 0.25146 0.25616 0.26316 0.26965 0.27215 0.27738 0.28514 0.28944 0.29200 0.30221 0.30491 0.30647 0.31260 0.31742 0.32623 0.33154 0.33921 0.35280 0.36047 0.37907 0.38489 0.38712 0.40117 0.41972 0.42589 0.43329 0.44039 0.44952 0.46853 0.47980 0.49026 0.49538 0.50660 0.50848 0.51630 0.52479 0.52897 0.53759 0.54243 0.56103 0.56228 0.56941 0.58383 0.58609 0.58832 0.60628 0.61105 0.61650 0.62576 0.63345 0.64734 0.65092 0.66078 0.66576 0.66992 0.68670 0.76689 0.94036 0.95994 0.96263 0.96856 0.97391 0.98648 0.98871 0.99555 1.00496 1.01204 1.02536 1.02653 1.03240 1.03839 1.04449 1.04928 1.05228 1.06130 1.07245 1.07354 1.07858 1.09251 1.10156 1.11326 1.11606 1.12409 1.13428 1.15602 1.20276 1.20534 1.24166 1.25479 1.27025 1.27451 1.27633 1.28218 1.28506 1.29676 1.30436 1.32285 1.33220 1.34647 1.35691 1.37250 1.38019 1.38983 1.39466 1.39558 1.40133 1.41027 1.42416 1.43737 1.45036 1.46945 1.47605 1.47955 1.49483 1.50391 1.52109 1.52477 1.54788 1.56425 1.57820 1.58434 1.58819 1.60706 1.62882 1.63411 1.64456 1.66346 1.66702 1.68427 1.70005 1.70675 1.72465 1.74550 1.76065 1.77094 1.79564 1.81443 1.81468 1.82476 1.85070 1.87031 1.90884 1.96512 1.98691 2.01251 2.02772 2.03779 2.04649 2.08835 2.15175 2.17140 2.18469 2.19521 2.20928 2.21515 2.25207 2.25785 2.28191 2.31212 2.33939 2.35799 2.37040 2.39253 2.41187 2.44671 2.46294 2.47224 2.48395 2.50082 2.53459 2.60262 2.62026 2.66368 2.66402 2.67931 2.68489 2.70083 2.74272 2.76257 2.77385 2.81383 2.83191 2.84378 2.85384 2.96000 3.04493 3.05769 3.06964 3.09076 3.10753 3.11473 3.11718 3.11906 3.12430 3.13746 3.14054 3.14509 3.15303 3.15662 3.16351 3.19799 3.22100 3.28935 3.29163 3.29348 3.30647 3.31505 3.32053 3.33562 3.34852 3.37114 3.50938 3.51725 3.66835 3.68007 3.69281 3.69924 3.71340 3.72059 3.76699 3.78249 3.80360 3.81243 3.83877 3.85018 3.85893 3.87061 3.87722 3.88115 3.88922 3.90004 3.90519 3.91630 3.91895 3.92931 3.94353 3.95759 3.96645 3.97474 4.09679 4.22565 4.24300 4.36235 4.64534 4.71769 4.97657 4.99004 4.99748 5.00445 5.02263 5.03217 5.04172 5.08108 5.21636 5.33332 5.36399 5.37964 5.39853 5.41384 5.44840 5.47053 5.51334 5.56491 5.63249 5.63874 5.65402 5.66709 5.67662 5.67890 5.72551 5.74828 5.77528 6.32160 6.37973 6.40796 6.42529 6.53338 6.58182 6.60778 6.63807 6.70019 14.57458 49.88600 49.88934 49.89331 49.90250 49.91519 49.92093 49.94437 49.95589 49.98138 66.84935 66.85392 66.87990 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.762369 -0.356439 -0.333281 -0.353020 0.307447 0.448975 0.286642 0.541907 0.289064 0.353440 0.309496 0.309992 0.352423 0.414045 0.294779 0.308578 0.356522 0.356280 0.519086 0.489022 0.295112 0.352378 -0.754706 -0.755227 -0.668245 -0.668031 -0.713327 -0.592637 -0.661018 -0.793350 -0.698275 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.762369 -0.356439 -0.333281 -0.353020 -0.447260 0.047188 -0.069685 -0.071397 0.053140 0.010720 0.051784 0.756665 -0.050785 0.00000 -7.78220821e-01 -1.13163675e+00 4.08531901e-01 9.39215484e+01 -2.03106143e+00 9.01006326e+01 -1.85879983e+00 -8.17806687e-01 9.39731163e+01 -4.9685 -0.0007 -0.0004 0.0005 2.0594 5.9604 52.3326 61.7858 67.5577 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 52.3294 61.7845 67.5569 78.3632 85.1666 93.5621 96.1689 108.9772 113.3989 121.3308 138.3924 152.8460 154.3437 158.2163 177.0392 184.3812 197.9115 218.2437 219.0885 221.1900 245.1841 287.6671 312.6355 318.2993 342.1260 352.7295 354.5097 361.5609 374.9193 385.2961 391.0246 412.8485 421.2384 476.5614 508.4253 513.8287 521.8187 523.4952 569.3207 616.6647 636.0642 666.6107 682.4161 703.7173 731.7148 742.8822 750.1424 776.7909 794.5512 804.8034 810.3760 877.6945 951.4719 956.9585 994.9555 1011.1981 1071.8034 1077.1423 1168.3530 1409.5498 1637.4317 1638.0215 1645.5531 1683.5946 1698.3323 1713.5439 1727.6083 1820.2505 1877.7915 2338.5420 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1138.0520011271 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) -0.0365186844 0.000000 1.427908 0.000000 1.406003 2.294733 0.000000 1.425277 2.311370 2.297681 0.000000 2.020355 2.646109 3.159307 2.618886 0.000000 3.753731 5.041512 2.874401 4.021867 4.618033 0.000000 2.598793 1.781890 2.434674 3.510991 4.205561 5.236889 0.000000 4.197546 5.097400 2.852235 4.668523 5.642370 2.037359 4.580942 0.000000 2.604250 3.518012 2.451743 1.783161 4.180955 3.413476 3.969229 3.727375 0.000000 3.725345 4.903583 2.800642 3.603469 5.071631 1.565271 4.950855 1.962210 2.365957 0.000000 4.154919 4.991495 3.805398 3.253789 5.682830 4.026744 5.194743 4.143647 1.555347 2.588837 0.000000 4.149690 3.254655 3.783653 4.989160 5.710478 6.380272 1.556075 5.302736 5.197628 6.011419 6.192696 0.000000 3.670566 3.572068 2.728973 4.848432 5.042567 4.568728 2.356814 3.478013 4.908271 4.717695 5.979864 2.601083 0.000000 3.649166 3.945191 2.771579 4.934508 4.528955 3.900354 3.376266 3.329089 5.155659 4.559325 6.319912 4.017677 1.554018 0.000000 3.719711 4.847855 3.235783 4.527371 3.746735 2.266073 5.282020 3.495403 4.779511 3.688051 5.854636 6.482642 4.374718 3.104187 0.000000 2.778285 4.092801 2.731167 3.281428 2.675476 2.247366 4.932843 3.818948 3.759995 3.277211 4.940439 6.342391 4.730584 3.797445 1.509352 0.000000 3.692443 3.636724 2.769889 4.098936 5.675886 4.695709 2.367439 3.388409 3.434742 3.899610 4.031685 2.566866 2.787393 3.969378 5.643704 5.415472 0.000000 3.696923 4.104248 2.781077 3.635596 5.672313 3.990197 3.434018 2.957718 2.369784 2.796418 2.569678 4.029400 3.883831 4.666816 5.473025 5.039090 1.558175 0.000000 4.179140 4.683490 2.821599 5.059457 5.631369 3.270480 3.763779 1.698619 4.534042 3.436288 5.257724 4.190007 2.006931 2.093218 3.755300 4.324517 2.966423 3.370425 0.000000 4.284021 4.776411 2.931702 4.765638 6.074877 3.480542 3.780398 1.637324 3.768393 2.886779 4.129374 4.137209 2.890067 3.494129 4.727162 4.883384 2.028478 2.026318 1.622693 0.000000 4.163346 4.519135 4.014180 5.478047 3.830398 4.784879 4.789722 5.166936 6.284952 5.875424 7.653582 5.710772 3.782462 2.453442 2.846612 3.559164 6.068160 6.588737 4.395093 5.742406 0.000000 2.643452 3.223585 2.673280 3.920537 2.475673 3.829132 3.809926 4.406607 4.810745 4.716173 6.237273 5.035724 3.391267 2.347822 2.283490 2.376550 5.079804 5.409043 3.934514 4.951799 1.563352 0.000000 1.449818 2.388725 2.303818 2.385223 0.961506 3.790561 3.672412 4.707075 3.675541 4.289913 5.184428 5.178169 4.229948 3.674005 2.990598 2.021005 4.943091 4.948463 4.684084 5.174735 3.309738 1.795834 0.000000 4.112425 5.303039 3.053010 4.258458 5.297785 0.987447 5.255288 1.472747 3.250056 0.974270 3.555983 6.256554 4.580092 4.191764 3.166318 3.149230 4.268922 3.403315 3.049322 2.872232 5.484277 4.526793 4.449483 0.000000 3.396112 4.277833 2.880657 2.750143 5.045614 3.321053 4.398401 3.332727 0.977466 1.937972 0.962510 5.442477 5.044366 5.357902 5.053220 4.230260 3.299183 1.915245 4.349017 3.329622 6.747133 5.362397 4.447655 2.885269 0.000000 3.387610 2.748634 2.857437 4.271455 5.063847 5.418139 0.977707 4.395344 4.400155 5.078748 5.444315 0.962440 1.936514 3.299432 5.595224 5.449854 1.916414 3.301663 3.373422 3.341078 5.104043 4.310618 4.437653 5.307142 4.635176 0.000000 4.044185 4.216572 2.977780 5.235657 5.239007 4.180202 3.240613 3.106836 5.209575 4.579651 6.229975 3.569979 0.974504 0.979162 3.846584 4.487918 3.411216 4.268771 1.536758 2.898615 3.408019 3.251133 4.364835 4.245025 5.277269 2.888495 0.000000 3.555218 4.852989 3.167634 4.071025 3.617428 1.757325 5.447097 3.455332 4.217026 3.136877 5.206660 6.747803 4.848165 3.776207 0.968228 0.971819 5.647205 5.225330 4.094195 4.759996 3.677237 2.806075 2.914605 2.739677 4.491872 5.825700 4.425844 0.000000 4.119543 4.334626 3.063220 4.330897 6.110107 4.388156 3.269726 2.954311 3.270346 3.390809 3.531107 3.527832 3.383891 4.375566 5.693127 5.481598 0.975303 0.975482 2.949450 1.560742 6.524800 5.514362 5.335840 3.787292 2.864397 2.866547 3.801061 5.600858 0.000000 4.502962 5.141948 3.097096 5.124260 6.076022 3.026928 4.273223 1.047391 4.248567 2.871905 4.687675 4.710459 2.892038 3.068464 4.115254 4.549588 2.926929 2.920634 1.028293 1.022507 5.252651 4.642708 5.129718 2.514177 3.856780 3.880636 2.556854 4.252483 2.572193 0.000000 3.443880 3.974955 3.127125 4.734700 3.451082 3.889043 4.200767 4.251117 5.394729 4.923752 6.726988 5.221112 3.186240 1.824147 2.160689 2.836529 5.262425 5.680599 3.592382 4.863143 0.961879 0.982736 2.744931 4.555151 5.814131 4.506306 2.801096 2.947508 5.656062 4.392109 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1141,-1.2206,-.5132;-1.0683,-2.3444,.3665;-.1348,-.3006,-.0994;-.7871,-1.669,-1.826;-3.1154,-1.1083,-.7662;-.018,2.2564,-1.4073;.2956,-2.0972,1.4863;1.5507,2.0002,-.1328;.7779,-.9458,-2.2815;1.1513,1.3663,-1.9463;1.9925,-.7207,-3.2266;1.2385,-2.4984,2.6573;.5369,.003,2.5281;-.5594,1.0736,2.2698;-1.9219,2.3956,-.1863;-2.0434,1.3009,-1.2183;2.3499,-1.1681,.7642;2.5436,-.724,-.7167;1.3273,1.5224,1.4819;2.4809,.8461,.5627;-3.0015,1.3009,2.2094;-2.4411,.5057,.9857;-2.3954,-.5435,-.471;.9656,2.1957,-1.4701;1.6229,-.4637,-2.3758;1.052,-1.7953,2.0271;.3727,.9633,2.5486;-1.752,2.2232,-1.1237;2.8996,-.609,.1842;2.0287,1.7411,.7625;-2.2518,1.2408,1.6099; 0.4986064 0.4574942 0.4447016 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= 7.79D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99700671214 -1012.99700671 1 1.009875288344e+03 -4.678352302142e+03 1.517464524642e+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. PT95.900S Wed Mar 13 09:14:53 2024 -24.64848 -24.64820 -24.64359 -19.17435 -19.16108 -19.15978 -19.15274 -19.13706 -19.13608 -19.13357 -19.13029 -19.12803 -6.85959 -1.20433 -1.15953 -1.15850 -1.08231 -1.04967 -1.04810 -1.04432 -1.02723 -1.02600 -1.01922 -1.01809 -1.01044 -0.58778 -0.58080 -0.57414 -0.57293 -0.56923 -0.56670 -0.55077 -0.54604 -0.54195 -0.53911 -0.52780 -0.50731 -0.50480 -0.45101 -0.44353 -0.44046 -0.43201 -0.43139 -0.41883 -0.41833 -0.41516 -0.40615 -0.40261 -0.39477 -0.39151 -0.38524 -0.37492 -0.36744 -0.35565 -0.35379 -0.34650 -0.33429 -0.33370 -0.33296 -0.33120 -0.32022 -0.02313 -0.00291 0.00338 0.01748 0.04634 0.06351 0.06482 0.07615 0.08037 0.09169 0.09433 0.11161 0.11659 0.12174 0.13287 0.13951 0.14048 0.14323 0.15232 0.15536 0.15945 0.16230 0.17134 0.17602 0.18002 0.18810 0.19543 0.20108 0.20385 0.21076 0.21245 0.21683 0.21805 0.22232 0.22637 0.23140 0.23477 0.23765 0.24434 0.25146 0.25616 0.26316 0.26965 0.27215 0.27738 0.28514 0.28944 0.29200 0.30221 0.30491 0.30647 0.31260 0.31742 0.32623 0.33154 0.33921 0.35280 0.36047 0.37907 0.38489 0.38712 0.40117 0.41972 0.42589 0.43329 0.44039 0.44952 0.46853 0.47980 0.49026 0.49538 0.50660 0.50848 0.51630 0.52479 0.52897 0.53759 0.54243 0.56103 0.56228 0.56941 0.58383 0.58609 0.58832 0.60628 0.61105 0.61650 0.62576 0.63345 0.64734 0.65092 0.66078 0.66576 0.66992 0.68670 0.76689 0.94036 0.95994 0.96263 0.96856 0.97391 0.98648 0.98871 0.99555 1.00496 1.01204 1.02536 1.02653 1.03240 1.03839 1.04449 1.04928 1.05228 1.06130 1.07245 1.07354 1.07858 1.09251 1.10156 1.11326 1.11606 1.12409 1.13428 1.15602 1.20276 1.20534 1.24166 1.25479 1.27025 1.27451 1.27633 1.28218 1.28506 1.29676 1.30436 1.32285 1.33220 1.34647 1.35691 1.37250 1.38019 1.38983 1.39466 1.39558 1.40133 1.41027 1.42416 1.43737 1.45036 1.46945 1.47605 1.47955 1.49483 1.50391 1.52109 1.52477 1.54788 1.56425 1.57820 1.58434 1.58819 1.60706 1.62882 1.63411 1.64456 1.66346 1.66702 1.68427 1.70005 1.70675 1.72465 1.74550 1.76065 1.77094 1.79564 1.81443 1.81468 1.82476 1.85070 1.87031 1.90884 1.96512 1.98691 2.01251 2.02772 2.03779 2.04649 2.08835 2.15175 2.17140 2.18469 2.19521 2.20928 2.21515 2.25207 2.25785 2.28191 2.31212 2.33939 2.35799 2.37040 2.39253 2.41187 2.44671 2.46294 2.47224 2.48395 2.50082 2.53459 2.60262 2.62026 2.66368 2.66402 2.67931 2.68489 2.70083 2.74272 2.76257 2.77385 2.81383 2.83191 2.84378 2.85384 2.96000 3.04493 3.05769 3.06964 3.09076 3.10753 3.11473 3.11718 3.11906 3.12430 3.13746 3.14054 3.14509 3.15303 3.15662 3.16351 3.19799 3.22100 3.28935 3.29163 3.29348 3.30647 3.31505 3.32053 3.33562 3.34852 3.37114 3.50938 3.51725 3.66835 3.68006 3.69281 3.69924 3.71340 3.72059 3.76699 3.78249 3.80360 3.81243 3.83877 3.85018 3.85893 3.87061 3.87722 3.88115 3.88921 3.90004 3.90519 3.91630 3.91895 3.92931 3.94353 3.95759 3.96645 3.97474 4.09679 4.22565 4.24300 4.36235 4.64534 4.71769 4.97657 4.99004 4.99748 5.00445 5.02263 5.03217 5.04172 5.08108 5.21636 5.33332 5.36399 5.37964 5.39853 5.41384 5.44840 5.47053 5.51334 5.56491 5.63249 5.63874 5.65402 5.66709 5.67662 5.67890 5.72551 5.74828 5.77528 6.32160 6.37973 6.40796 6.42529 6.53338 6.58182 6.60778 6.63807 6.70019 14.57458 49.88600 49.88934 49.89331 49.90250 49.91519 49.92093 49.94437 49.95589 49.98138 66.84935 66.85392 66.87990 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.762368 -0.356439 -0.333281 -0.353019 0.307446 0.448975 0.286643 0.541907 0.289065 0.353440 0.309497 0.309992 0.352423 0.414044 0.294779 0.308578 0.356522 0.356280 0.519086 0.489023 0.295112 0.352378 -0.754706 -0.755226 -0.668246 -0.668032 -0.713326 -0.592637 -0.661018 -0.793351 -0.698275 0.00000 -1.9780 -2.8763 1.0384 3.6420 -74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095 3.7327 -10.0035 6.2708 -6.1178 -9.9108 -0.2095 -77.2980 -34.3272 -22.9622 6.4751 -14.7055 5.3131 14.1962 -41.7471 34.1586 -16.7596 -1363.9953 -1225.0541 -1024.4862 29.3006 -88.7596 -51.8945 -2.9578 -111.7445 -30.2628 -449.9292 -328.9214 -374.8422 53.7925 -2.7165 -69.4004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9970067 RMSD=6.588e-09 Dipole=0.996146,-1.0295634,0.0287243 Quadrupole=9.2926335,-8.0905081,-1.2021255,5.3197087,2.6994731,2.273566 PG=C01 [X(B1F3H18O9)] 0 0.3951946723 -1.5160427379 0.7531026848 0 1.2911631994 -2.2227218584 -0.10524758 0 -0.0210046786 -0.3499889732 0.0868127257 0 -0.7462684832 -2.3388322296 0.9800277648 0 1.3204279073 -1.8605572006 2.5157962089 0 -1.6353934447 1.545793011 1.5227580544 0 1.3488871505 -1.3519273927 -1.6587972851 0 -1.4721780755 2.0471576626 -0.4451920888 0 -2.1500562479 -1.5601641118 0.2036777726 0 -2.5577205816 0.7454968158 0.5435171374 0 -3.6426526034 -1.475703165 -0.225422665 0 1.8178650529 -1.1320229063 -3.1261319928 0 1.6205138587 0.989045165 -1.6335648994 0 1.8316009692 1.6822578045 -0.2588392329 0 0.3996022459 1.7711952781 2.493876741 0 -0.1329723058 0.3766857941 2.7171511279 0 -0.5883998294 -0.39272749 -2.6240024326 0 -1.9643647664 -0.4815789885 -1.8982377557 0 0.0337443725 2.1477660214 -1.2245394897 0 -1.2240944239 1.4044019862 -1.9305029502 0 3.14003285 1.4335196082 1.8016245933 0 2.0042706759 0.3663732395 1.6778851188 0 1.029443335 -1.1088580759 1.991610942 0 -2.2376734859 1.6430713398 0.746326049 0 -2.8057657032 -1.0013854106 -0.2581133386 0 1.2843941763 -0.746614379 -2.4238781353 0 1.5401429446 1.8472496707 -1.1789411955 0 -0.4084087829 1.3077553906 2.7580868877 0 -1.47582776 0.0099465722 -2.5847507604 0 -0.9838101736 2.2156297621 -1.3563128566 0 2.2454169356 1.2973287978 1.4755478504 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3952,-1.516,.7531;1.2912,-2.2227,-.1052;-.021,-.35,.0868;-.7463,-2.3388,.98;1.3204,-1.8606,2.5158;-1.6354,1.5458,1.5228;1.3489,-1.3519,-1.6588;-1.4722,2.0472,-.4452;-2.1501,-1.5602,.2037;-2.5577,.7455,.5435;-3.6427,-1.4757,-.2254;1.8179,-1.132,-3.1261;1.6205,.989,-1.6336;1.8316,1.6823,-.2588;.3996,1.7712,2.4939;-.133,.3767,2.7172;-.5884,-.3927,-2.624;-1.9644,-.4816,-1.8982;.0337,2.1478,-1.2245;-1.2241,1.4044,-1.9305;3.14,1.4335,1.8016;2.0043,.3664,1.6779;1.0294,-1.1089,1.9916;-2.2377,1.6431,.7463;-2.8058,-1.0014,-.2581;1.2844,-.7466,-2.4239;1.5401,1.8473,-1.1789;-.4084,1.3078,2.7581;-1.4758,.0099,-2.5848;-.9838,2.2156,-1.3563;2.2454,1.2973,1.4755; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1138.0520011271 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) -0.0365186844 0.000000 1.427908 0.000000 1.406003 2.294733 0.000000 1.425277 2.311370 2.297681 0.000000 2.020355 2.646109 3.159307 2.618886 0.000000 3.753731 5.041512 2.874401 4.021867 4.618033 0.000000 2.598793 1.781890 2.434674 3.510991 4.205561 5.236889 0.000000 4.197546 5.097400 2.852235 4.668523 5.642370 2.037359 4.580942 0.000000 2.604250 3.518012 2.451743 1.783161 4.180955 3.413476 3.969229 3.727375 0.000000 3.725345 4.903583 2.800642 3.603469 5.071631 1.565271 4.950855 1.962210 2.365957 0.000000 4.154919 4.991495 3.805398 3.253789 5.682830 4.026744 5.194743 4.143647 1.555347 2.588837 0.000000 4.149690 3.254655 3.783653 4.989160 5.710478 6.380272 1.556075 5.302736 5.197628 6.011419 6.192696 0.000000 3.670566 3.572068 2.728973 4.848432 5.042567 4.568728 2.356814 3.478013 4.908271 4.717695 5.979864 2.601083 0.000000 3.649166 3.945191 2.771579 4.934508 4.528955 3.900354 3.376266 3.329089 5.155659 4.559325 6.319912 4.017677 1.554018 0.000000 3.719711 4.847855 3.235783 4.527371 3.746735 2.266073 5.282020 3.495403 4.779511 3.688051 5.854636 6.482642 4.374718 3.104187 0.000000 2.778285 4.092801 2.731167 3.281428 2.675476 2.247366 4.932843 3.818948 3.759995 3.277211 4.940439 6.342391 4.730584 3.797445 1.509352 0.000000 3.692443 3.636724 2.769889 4.098936 5.675886 4.695709 2.367439 3.388409 3.434742 3.899610 4.031685 2.566866 2.787393 3.969378 5.643704 5.415472 0.000000 3.696923 4.104248 2.781077 3.635596 5.672313 3.990197 3.434018 2.957718 2.369784 2.796418 2.569678 4.029400 3.883831 4.666816 5.473025 5.039090 1.558175 0.000000 4.179140 4.683490 2.821599 5.059457 5.631369 3.270480 3.763779 1.698619 4.534042 3.436288 5.257724 4.190007 2.006931 2.093218 3.755300 4.324517 2.966423 3.370425 0.000000 4.284021 4.776411 2.931702 4.765638 6.074877 3.480542 3.780398 1.637324 3.768393 2.886779 4.129374 4.137209 2.890067 3.494129 4.727162 4.883384 2.028478 2.026318 1.622693 0.000000 4.163346 4.519135 4.014180 5.478047 3.830398 4.784879 4.789722 5.166936 6.284952 5.875424 7.653582 5.710772 3.782462 2.453442 2.846612 3.559164 6.068160 6.588737 4.395093 5.742406 0.000000 2.643452 3.223585 2.673280 3.920537 2.475673 3.829132 3.809926 4.406607 4.810745 4.716173 6.237273 5.035724 3.391267 2.347822 2.283490 2.376550 5.079804 5.409043 3.934514 4.951799 1.563352 0.000000 1.449818 2.388725 2.303818 2.385223 0.961506 3.790561 3.672412 4.707075 3.675541 4.289913 5.184428 5.178169 4.229948 3.674005 2.990598 2.021005 4.943091 4.948463 4.684084 5.174735 3.309738 1.795834 0.000000 4.112425 5.303039 3.053010 4.258458 5.297785 0.987447 5.255288 1.472747 3.250056 0.974270 3.555983 6.256554 4.580092 4.191764 3.166318 3.149230 4.268922 3.403315 3.049322 2.872232 5.484277 4.526793 4.449483 0.000000 3.396112 4.277833 2.880657 2.750143 5.045614 3.321053 4.398401 3.332727 0.977466 1.937972 0.962510 5.442477 5.044366 5.357902 5.053220 4.230260 3.299183 1.915245 4.349017 3.329622 6.747133 5.362397 4.447655 2.885269 0.000000 3.387610 2.748634 2.857437 4.271455 5.063847 5.418139 0.977707 4.395344 4.400155 5.078748 5.444315 0.962440 1.936514 3.299432 5.595224 5.449854 1.916414 3.301663 3.373422 3.341078 5.104043 4.310618 4.437653 5.307142 4.635176 0.000000 4.044185 4.216572 2.977780 5.235657 5.239007 4.180202 3.240613 3.106836 5.209575 4.579651 6.229975 3.569979 0.974504 0.979162 3.846584 4.487918 3.411216 4.268771 1.536758 2.898615 3.408019 3.251133 4.364835 4.245025 5.277269 2.888495 0.000000 3.555218 4.852989 3.167634 4.071025 3.617428 1.757325 5.447097 3.455332 4.217026 3.136877 5.206660 6.747803 4.848165 3.776207 0.968228 0.971819 5.647205 5.225330 4.094195 4.759996 3.677237 2.806075 2.914605 2.739677 4.491872 5.825700 4.425844 0.000000 4.119543 4.334626 3.063220 4.330897 6.110107 4.388156 3.269726 2.954311 3.270346 3.390809 3.531107 3.527832 3.383891 4.375566 5.693127 5.481598 0.975303 0.975482 2.949450 1.560742 6.524800 5.514362 5.335840 3.787292 2.864397 2.866547 3.801061 5.600858 0.000000 4.502962 5.141948 3.097096 5.124260 6.076022 3.026928 4.273223 1.047391 4.248567 2.871905 4.687675 4.710459 2.892038 3.068464 4.115254 4.549588 2.926929 2.920634 1.028293 1.022507 5.252651 4.642708 5.129718 2.514177 3.856780 3.880636 2.556854 4.252483 2.572193 0.000000 3.443880 3.974955 3.127125 4.734700 3.451082 3.889043 4.200767 4.251117 5.394729 4.923752 6.726988 5.221112 3.186240 1.824147 2.160689 2.836529 5.262425 5.680599 3.592382 4.863143 0.961879 0.982736 2.744931 4.555151 5.814131 4.506306 2.801096 2.947508 5.656062 4.392109 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1141,-1.2206,-.5132;-1.0683,-2.3444,.3665;-.1348,-.3006,-.0994;-.7871,-1.669,-1.826;-3.1154,-1.1083,-.7662;-.018,2.2564,-1.4073;.2956,-2.0972,1.4863;1.5507,2.0002,-.1328;.7779,-.9458,-2.2815;1.1513,1.3663,-1.9463;1.9925,-.7207,-3.2266;1.2385,-2.4984,2.6573;.5369,.003,2.5281;-.5594,1.0736,2.2698;-1.9219,2.3956,-.1863;-2.0434,1.3009,-1.2183;2.3499,-1.1681,.7642;2.5436,-.724,-.7167;1.3273,1.5224,1.4819;2.4809,.8461,.5627;-3.0015,1.3009,2.2094;-2.4411,.5057,.9857;-2.3954,-.5435,-.471;.9656,2.1957,-1.4701;1.6229,-.4637,-2.3758;1.052,-1.7953,2.0271;.3727,.9633,2.5486;-1.752,2.2232,-1.1237;2.8996,-.609,.1842;2.0287,1.7411,.7625;-2.2518,1.2408,1.6099; 0.4986064 0.4574942 0.4447016 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= 7.79D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99700671214 -1012.99700671 1 1.009875288344e+03 -4.678352302142e+03 1.517464524642e+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. PT6716.500S Wed Mar 13 09:30:55 2024 -24.64848 -24.64820 -24.64359 -19.17435 -19.16108 -19.15978 -19.15274 -19.13706 -19.13608 -19.13357 -19.13029 -19.12803 -6.85959 -1.20433 -1.15953 -1.15850 -1.08231 -1.04967 -1.04810 -1.04432 -1.02723 -1.02600 -1.01922 -1.01809 -1.01044 -0.58778 -0.58080 -0.57414 -0.57293 -0.56923 -0.56670 -0.55077 -0.54604 -0.54195 -0.53911 -0.52780 -0.50731 -0.50480 -0.45101 -0.44353 -0.44046 -0.43201 -0.43139 -0.41883 -0.41833 -0.41516 -0.40615 -0.40261 -0.39477 -0.39151 -0.38524 -0.37492 -0.36744 -0.35565 -0.35379 -0.34650 -0.33429 -0.33370 -0.33296 -0.33120 -0.32022 -0.02313 -0.00291 0.00338 0.01748 0.04634 0.06351 0.06482 0.07615 0.08037 0.09169 0.09433 0.11161 0.11659 0.12174 0.13287 0.13951 0.14048 0.14323 0.15232 0.15536 0.15945 0.16230 0.17134 0.17602 0.18002 0.18810 0.19543 0.20108 0.20385 0.21076 0.21245 0.21683 0.21805 0.22232 0.22637 0.23140 0.23477 0.23765 0.24434 0.25146 0.25616 0.26316 0.26965 0.27215 0.27738 0.28514 0.28944 0.29200 0.30221 0.30491 0.30647 0.31260 0.31742 0.32623 0.33154 0.33921 0.35280 0.36047 0.37907 0.38489 0.38712 0.40117 0.41972 0.42589 0.43329 0.44039 0.44952 0.46853 0.47980 0.49026 0.49538 0.50660 0.50848 0.51630 0.52479 0.52897 0.53759 0.54243 0.56103 0.56228 0.56941 0.58383 0.58609 0.58832 0.60628 0.61105 0.61650 0.62576 0.63345 0.64734 0.65092 0.66078 0.66576 0.66992 0.68670 0.76689 0.94036 0.95994 0.96263 0.96856 0.97391 0.98648 0.98871 0.99555 1.00496 1.01204 1.02536 1.02653 1.03240 1.03839 1.04449 1.04928 1.05228 1.06130 1.07245 1.07354 1.07858 1.09251 1.10156 1.11326 1.11606 1.12409 1.13428 1.15602 1.20276 1.20534 1.24166 1.25479 1.27025 1.27451 1.27633 1.28218 1.28506 1.29676 1.30436 1.32285 1.33220 1.34647 1.35691 1.37250 1.38019 1.38983 1.39466 1.39558 1.40133 1.41027 1.42416 1.43737 1.45036 1.46945 1.47605 1.47955 1.49483 1.50391 1.52109 1.52477 1.54788 1.56425 1.57820 1.58434 1.58819 1.60706 1.62882 1.63411 1.64456 1.66346 1.66702 1.68427 1.70005 1.70675 1.72465 1.74550 1.76065 1.77094 1.79564 1.81443 1.81468 1.82476 1.85070 1.87031 1.90884 1.96512 1.98691 2.01251 2.02772 2.03779 2.04649 2.08835 2.15175 2.17140 2.18469 2.19521 2.20928 2.21515 2.25207 2.25785 2.28191 2.31212 2.33939 2.35799 2.37040 2.39253 2.41187 2.44671 2.46294 2.47224 2.48395 2.50082 2.53459 2.60262 2.62026 2.66368 2.66402 2.67931 2.68489 2.70083 2.74272 2.76257 2.77385 2.81383 2.83191 2.84378 2.85384 2.96000 3.04493 3.05769 3.06964 3.09076 3.10753 3.11473 3.11718 3.11906 3.12430 3.13746 3.14054 3.14509 3.15303 3.15662 3.16351 3.19799 3.22100 3.28935 3.29163 3.29348 3.30647 3.31505 3.32053 3.33562 3.34852 3.37114 3.50938 3.51725 3.66835 3.68006 3.69281 3.69924 3.71340 3.72059 3.76699 3.78249 3.80360 3.81243 3.83877 3.85018 3.85893 3.87061 3.87722 3.88115 3.88921 3.90004 3.90519 3.91630 3.91895 3.92931 3.94353 3.95759 3.96645 3.97474 4.09679 4.22565 4.24300 4.36235 4.64534 4.71769 4.97657 4.99004 4.99748 5.00445 5.02263 5.03217 5.04172 5.08108 5.21636 5.33332 5.36399 5.37964 5.39853 5.41384 5.44840 5.47053 5.51334 5.56491 5.63249 5.63874 5.65402 5.66709 5.67662 5.67890 5.72551 5.74828 5.77528 6.32160 6.37973 6.40796 6.42529 6.53338 6.58182 6.60778 6.63807 6.70019 14.57458 49.88600 49.88934 49.89331 49.90250 49.91519 49.92093 49.94437 49.95589 49.98138 66.84935 66.85392 66.87990 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.762368 -0.356439 -0.333281 -0.353019 0.307446 0.448975 0.286643 0.541907 0.289065 0.353440 0.309497 0.309992 0.352423 0.414044 0.294779 0.308578 0.356522 0.356280 0.519086 0.489023 0.295112 0.352378 -0.754706 -0.755226 -0.668246 -0.668032 -0.713326 -0.592637 -0.661018 -0.793351 -0.698275 -0.00000 -1.9780 -2.8763 1.0384 3.6420 -74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095 3.7327 -10.0035 6.2708 -6.1178 -9.9108 -0.2095 -77.2980 -34.3272 -22.9622 6.4751 -14.7055 5.3131 14.1962 -41.7471 34.1586 -16.7596 -1363.9953 -1225.0541 -1024.4862 29.3006 -88.7596 -51.8945 -2.9578 -111.7445 -30.2628 -449.9292 -328.9214 -374.8422 53.7925 -2.7165 -69.4004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9970067 RMSD=6.589e-09 Dipole=0.996146,-1.0295634,0.0287243 Quadrupole=9.2926335,-8.0905081,-1.2021255,5.3197087,2.6994731,2.273566 PG=C01[X(B1F3H18O9)] 0 0.3951946723 -1.5160427379 0.7531026848 0 1.2911631994 -2.2227218584 -0.10524758 0 -0.0210046786 -0.3499889732 0.0868127257 0 -0.7462684832 -2.3388322296 0.9800277648 0 1.3204279073 -1.8605572006 2.5157962089 0 -1.6353934447 1.545793011 1.5227580544 0 1.3488871505 -1.3519273927 -1.6587972851 0 -1.4721780755 2.0471576626 -0.4451920888 0 -2.1500562479 -1.5601641118 0.2036777726 0 -2.5577205816 0.7454968158 0.5435171374 0 -3.6426526034 -1.475703165 -0.225422665 0 1.8178650529 -1.1320229063 -3.1261319928 0 1.6205138587 0.989045165 -1.6335648994 0 1.8316009692 1.6822578045 -0.2588392329 0 0.3996022459 1.7711952781 2.493876741 0 -0.1329723058 0.3766857941 2.7171511279 0 -0.5883998294 -0.39272749 -2.6240024326 0 -1.9643647664 -0.4815789885 -1.8982377557 0 0.0337443725 2.1477660214 -1.2245394897 0 -1.2240944239 1.4044019862 -1.9305029502 0 3.14003285 1.4335196082 1.8016245933 0 2.0042706759 0.3663732395 1.6778851188 0 1.029443335 -1.1088580759 1.991610942 0 -2.2376734859 1.6430713398 0.746326049 0 -2.8057657032 -1.0013854106 -0.2581133386 0 1.2843941763 -0.746614379 -2.4238781353 0 1.5401429446 1.8472496707 -1.1789411955 0 -0.4084087829 1.3077553906 2.7580868877 0 -1.47582776 0.0099465722 -2.5847507604 0 -0.9838101736 2.2156297621 -1.3563128566 0 2.2454169356 1.2973287978 1.4755478504 Gaussian 16 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3952,-1.516,.7531;1.2912,-2.2227,-.1052;-.021,-.35,.0868;-.7463,-2.3388,.98;1.3204,-1.8606,2.5158;-1.6354,1.5458,1.5228;1.3489,-1.3519,-1.6588;-1.4722,2.0472,-.4452;-2.1501,-1.5602,.2037;-2.5577,.7455,.5435;-3.6427,-1.4757,-.2254;1.8179,-1.132,-3.1261;1.6205,.989,-1.6336;1.8316,1.6823,-.2588;.3996,1.7712,2.4939;-.133,.3767,2.7172;-.5884,-.3927,-2.624;-1.9644,-.4816,-1.8982;.0337,2.1478,-1.2245;-1.2241,1.4044,-1.9305;3.14,1.4335,1.8016;2.0043,.3664,1.6779;1.0294,-1.1089,1.9916;-2.2377,1.6431,.7463;-2.8058,-1.0014,-.2581;1.2844,-.7466,-2.4239;1.5401,1.8473,-1.1789;-.4084,1.3078,2.7581;-1.4758,.0099,-2.5848;-.9838,2.2156,-1.3563;2.2454,1.2973,1.4755; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1138.0520011271 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) -0.0365186844 0.000000 1.427908 0.000000 1.406003 2.294733 0.000000 1.425277 2.311370 2.297681 0.000000 2.020355 2.646109 3.159307 2.618886 0.000000 3.753731 5.041512 2.874401 4.021867 4.618033 0.000000 2.598793 1.781890 2.434674 3.510991 4.205561 5.236889 0.000000 4.197546 5.097400 2.852235 4.668523 5.642370 2.037359 4.580942 0.000000 2.604250 3.518012 2.451743 1.783161 4.180955 3.413476 3.969229 3.727375 0.000000 3.725345 4.903583 2.800642 3.603469 5.071631 1.565271 4.950855 1.962210 2.365957 0.000000 4.154919 4.991495 3.805398 3.253789 5.682830 4.026744 5.194743 4.143647 1.555347 2.588837 0.000000 4.149690 3.254655 3.783653 4.989160 5.710478 6.380272 1.556075 5.302736 5.197628 6.011419 6.192696 0.000000 3.670566 3.572068 2.728973 4.848432 5.042567 4.568728 2.356814 3.478013 4.908271 4.717695 5.979864 2.601083 0.000000 3.649166 3.945191 2.771579 4.934508 4.528955 3.900354 3.376266 3.329089 5.155659 4.559325 6.319912 4.017677 1.554018 0.000000 3.719711 4.847855 3.235783 4.527371 3.746735 2.266073 5.282020 3.495403 4.779511 3.688051 5.854636 6.482642 4.374718 3.104187 0.000000 2.778285 4.092801 2.731167 3.281428 2.675476 2.247366 4.932843 3.818948 3.759995 3.277211 4.940439 6.342391 4.730584 3.797445 1.509352 0.000000 3.692443 3.636724 2.769889 4.098936 5.675886 4.695709 2.367439 3.388409 3.434742 3.899610 4.031685 2.566866 2.787393 3.969378 5.643704 5.415472 0.000000 3.696923 4.104248 2.781077 3.635596 5.672313 3.990197 3.434018 2.957718 2.369784 2.796418 2.569678 4.029400 3.883831 4.666816 5.473025 5.039090 1.558175 0.000000 4.179140 4.683490 2.821599 5.059457 5.631369 3.270480 3.763779 1.698619 4.534042 3.436288 5.257724 4.190007 2.006931 2.093218 3.755300 4.324517 2.966423 3.370425 0.000000 4.284021 4.776411 2.931702 4.765638 6.074877 3.480542 3.780398 1.637324 3.768393 2.886779 4.129374 4.137209 2.890067 3.494129 4.727162 4.883384 2.028478 2.026318 1.622693 0.000000 4.163346 4.519135 4.014180 5.478047 3.830398 4.784879 4.789722 5.166936 6.284952 5.875424 7.653582 5.710772 3.782462 2.453442 2.846612 3.559164 6.068160 6.588737 4.395093 5.742406 0.000000 2.643452 3.223585 2.673280 3.920537 2.475673 3.829132 3.809926 4.406607 4.810745 4.716173 6.237273 5.035724 3.391267 2.347822 2.283490 2.376550 5.079804 5.409043 3.934514 4.951799 1.563352 0.000000 1.449818 2.388725 2.303818 2.385223 0.961506 3.790561 3.672412 4.707075 3.675541 4.289913 5.184428 5.178169 4.229948 3.674005 2.990598 2.021005 4.943091 4.948463 4.684084 5.174735 3.309738 1.795834 0.000000 4.112425 5.303039 3.053010 4.258458 5.297785 0.987447 5.255288 1.472747 3.250056 0.974270 3.555983 6.256554 4.580092 4.191764 3.166318 3.149230 4.268922 3.403315 3.049322 2.872232 5.484277 4.526793 4.449483 0.000000 3.396112 4.277833 2.880657 2.750143 5.045614 3.321053 4.398401 3.332727 0.977466 1.937972 0.962510 5.442477 5.044366 5.357902 5.053220 4.230260 3.299183 1.915245 4.349017 3.329622 6.747133 5.362397 4.447655 2.885269 0.000000 3.387610 2.748634 2.857437 4.271455 5.063847 5.418139 0.977707 4.395344 4.400155 5.078748 5.444315 0.962440 1.936514 3.299432 5.595224 5.449854 1.916414 3.301663 3.373422 3.341078 5.104043 4.310618 4.437653 5.307142 4.635176 0.000000 4.044185 4.216572 2.977780 5.235657 5.239007 4.180202 3.240613 3.106836 5.209575 4.579651 6.229975 3.569979 0.974504 0.979162 3.846584 4.487918 3.411216 4.268771 1.536758 2.898615 3.408019 3.251133 4.364835 4.245025 5.277269 2.888495 0.000000 3.555218 4.852989 3.167634 4.071025 3.617428 1.757325 5.447097 3.455332 4.217026 3.136877 5.206660 6.747803 4.848165 3.776207 0.968228 0.971819 5.647205 5.225330 4.094195 4.759996 3.677237 2.806075 2.914605 2.739677 4.491872 5.825700 4.425844 0.000000 4.119543 4.334626 3.063220 4.330897 6.110107 4.388156 3.269726 2.954311 3.270346 3.390809 3.531107 3.527832 3.383891 4.375566 5.693127 5.481598 0.975303 0.975482 2.949450 1.560742 6.524800 5.514362 5.335840 3.787292 2.864397 2.866547 3.801061 5.600858 0.000000 4.502962 5.141948 3.097096 5.124260 6.076022 3.026928 4.273223 1.047391 4.248567 2.871905 4.687675 4.710459 2.892038 3.068464 4.115254 4.549588 2.926929 2.920634 1.028293 1.022507 5.252651 4.642708 5.129718 2.514177 3.856780 3.880636 2.556854 4.252483 2.572193 0.000000 3.443880 3.974955 3.127125 4.734700 3.451082 3.889043 4.200767 4.251117 5.394729 4.923752 6.726988 5.221112 3.186240 1.824147 2.160689 2.836529 5.262425 5.680599 3.592382 4.863143 0.961879 0.982736 2.744931 4.555151 5.814131 4.506306 2.801096 2.947508 5.656062 4.392109 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1141,-1.2206,-.5132;-1.0683,-2.3444,.3665;-.1348,-.3006,-.0994;-.7871,-1.669,-1.826;-3.1154,-1.1083,-.7662;-.018,2.2564,-1.4073;.2956,-2.0972,1.4863;1.5507,2.0002,-.1328;.7779,-.9458,-2.2815;1.1513,1.3663,-1.9463;1.9925,-.7207,-3.2266;1.2385,-2.4984,2.6573;.5369,.003,2.5281;-.5594,1.0736,2.2698;-1.9219,2.3956,-.1863;-2.0434,1.3009,-1.2183;2.3499,-1.1681,.7642;2.5436,-.724,-.7167;1.3273,1.5224,1.4819;2.4809,.8461,.5627;-3.0015,1.3009,2.2094;-2.4411,.5057,.9857;-2.3954,-.5435,-.471;.9656,2.1957,-1.4701;1.6229,-.4637,-2.3758;1.052,-1.7953,2.0271;.3727,.9633,2.5486;-1.752,2.2232,-1.1237;2.8996,-.609,.1842;2.0287,1.7411,.7625;-2.2518,1.2408,1.6099; 0.4986064 0.4574942 0.4447016 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= 2.68D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00423085942 -1013.04696755879 -0.042736699367 -1013.04719098048 -0.000223421692 -1013.04750399273 -0.000313012251 -1013.04752099546 -0.000017002728 -1013.04752232947 -0.000001334007 -1013.04752243591 -0.000000106437 -1013.04752245396 -0.000000018053 -1013.04752245402 -0.000000000059 -1013.04752245 9 1.009728136927e+03 -4.678637355458e+03 1.517846213634e+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. PT3170.500S Wed Mar 13 09:37:34 2024 -24.64454 -24.64409 -24.63799 -19.17386 -19.15824 -19.15715 -19.15029 -19.13660 -19.13309 -19.13180 -19.13004 -19.12738 -6.84688 -1.19769 -1.15428 -1.15232 -1.08074 -1.04603 -1.04459 -1.04088 -1.02527 -1.02390 -1.01609 -1.01481 -1.00833 -0.58221 -0.57931 -0.57015 -0.56922 -0.56774 -0.56270 -0.54884 -0.54425 -0.54030 -0.53538 -0.52405 -0.50206 -0.49909 -0.44957 -0.44111 -0.43847 -0.43017 -0.42943 -0.41761 -0.41510 -0.41324 -0.40501 -0.40110 -0.39350 -0.38910 -0.38271 -0.37154 -0.36447 -0.35351 -0.35196 -0.34491 -0.33446 -0.33322 -0.33176 -0.33025 -0.32038 -0.02202 -0.00198 0.00405 0.01743 0.04544 0.06277 0.06412 0.07511 0.07869 0.09162 0.09369 0.11107 0.11576 0.12054 0.13091 0.13638 0.13747 0.14274 0.15057 0.15299 0.15817 0.16012 0.16908 0.17167 0.17641 0.18292 0.19148 0.19332 0.20199 0.20633 0.20859 0.21498 0.21728 0.21891 0.22164 0.22891 0.23228 0.23331 0.23844 0.24467 0.24825 0.25545 0.26279 0.26816 0.27332 0.27582 0.28055 0.28697 0.28865 0.29760 0.29932 0.30613 0.30779 0.31638 0.31931 0.33150 0.34751 0.35778 0.36402 0.37134 0.37984 0.38488 0.39693 0.40366 0.41234 0.41581 0.42254 0.43730 0.44522 0.44751 0.45106 0.46614 0.47866 0.48617 0.48941 0.49069 0.49920 0.50081 0.50836 0.51570 0.51719 0.53005 0.53545 0.53938 0.55240 0.55275 0.56277 0.57027 0.58078 0.58302 0.59611 0.59961 0.60442 0.60637 0.61418 0.61984 0.63351 0.63617 0.64443 0.64790 0.66098 0.66357 0.67277 0.69449 0.69694 0.71024 0.71632 0.73839 0.74160 0.74751 0.76148 0.78593 0.79469 0.80265 0.81735 0.82958 0.83897 0.84306 0.84959 0.86018 0.87603 0.88105 0.88444 0.89300 0.89878 0.90120 0.90626 0.91731 0.92578 0.93343 0.93859 0.94476 0.95031 0.96241 0.96670 0.97099 0.97324 0.97788 0.99110 0.99363 1.00063 1.00204 1.00808 1.01221 1.02222 1.02459 1.03722 1.04406 1.04526 1.05278 1.05918 1.06289 1.06865 1.07502 1.08983 1.09772 1.10161 1.10458 1.10815 1.11601 1.13262 1.13402 1.14753 1.15860 1.16996 1.17294 1.18304 1.19574 1.20032 1.20449 1.20545 1.22188 1.22941 1.23181 1.24675 1.25417 1.26167 1.27047 1.27763 1.28340 1.28997 1.29960 1.32297 1.32814 1.33101 1.34465 1.34604 1.34964 1.36351 1.36968 1.37557 1.37782 1.38003 1.39269 1.40310 1.41714 1.42578 1.43020 1.43887 1.45277 1.45901 1.47291 1.47724 1.48931 1.50594 1.51250 1.53097 1.53720 1.54073 1.54816 1.55590 1.56699 1.57328 1.58206 1.58270 1.59365 1.60033 1.61588 1.64076 1.64901 1.65477 1.66071 1.67981 1.68993 1.69424 1.70631 1.71559 1.74442 1.75627 1.76869 1.77865 1.79211 1.80362 1.81049 1.82783 1.83906 1.85244 1.86948 1.87369 1.90157 1.91415 1.91997 1.94880 1.96640 1.97054 2.00430 2.02136 2.03769 2.06442 2.06780 2.08630 2.09489 2.09985 2.11014 2.14234 2.16821 2.18986 2.20340 2.23354 2.25040 2.26704 2.27335 2.28808 2.33639 2.38224 2.40148 2.43400 2.43869 2.51759 2.56591 2.58372 2.67827 2.69479 2.70718 2.72646 2.74469 2.74984 2.75933 2.76741 2.78811 2.79632 2.82513 2.86197 2.86690 2.87080 2.88167 2.90713 2.95276 2.97362 2.98822 3.00390 3.02132 3.03392 3.07462 3.11308 3.12918 3.13851 3.18555 3.21147 3.22925 3.23990 3.26743 3.27646 3.28240 3.28416 3.29636 3.31305 3.32495 3.34209 3.34820 3.35816 3.37039 3.37493 3.39360 3.41074 3.41649 3.42265 3.43270 3.44553 3.46068 3.46922 3.47404 3.47765 3.49157 3.49786 3.50442 3.50767 3.51970 3.52678 3.53469 3.54323 3.56339 3.58343 3.59171 3.59669 3.62931 3.64169 3.65327 3.67961 3.77454 3.80176 3.80529 3.82803 3.86398 3.87653 3.91334 3.94809 3.97212 3.98632 3.99675 4.00949 4.03604 4.05056 4.06534 4.07605 4.08322 4.09620 4.10850 4.14506 4.15792 4.15825 4.16224 4.19338 4.20181 4.23781 4.26986 4.28420 4.28928 4.32618 4.33673 4.35131 4.36610 4.38159 4.38459 4.39752 4.40187 4.42832 4.61319 4.62500 4.62743 4.64325 4.67745 4.68204 4.70213 4.70700 4.71522 4.71703 4.72486 4.73204 4.74459 4.76576 4.77169 4.78716 4.80432 4.81731 4.82819 4.83753 4.85591 4.86134 4.87799 4.88620 4.91160 4.91483 4.92609 4.94780 4.97105 4.98504 4.98777 5.00976 5.03193 5.05347 5.05792 5.06891 5.07892 5.10424 5.10683 5.11927 5.12230 5.12597 5.14620 5.16374 5.17919 5.19579 5.20404 5.21225 5.22407 5.24953 5.25850 5.26203 5.26598 5.28208 5.28705 5.29808 5.29811 5.30897 5.32608 5.32945 5.34030 5.35882 5.36804 5.37384 5.38145 5.38957 5.39409 5.39965 5.41199 5.41882 5.43549 5.44179 5.44866 5.45510 5.46281 5.47859 5.52182 5.52751 5.53982 5.55099 5.56499 5.57189 5.57308 5.58191 5.59155 5.59982 5.60572 5.60874 5.61767 5.62466 5.63701 5.63968 5.65729 5.67354 5.70775 5.71699 5.72817 5.75674 5.75970 5.76225 5.76876 5.78366 5.80275 5.83584 5.87629 5.88533 5.93530 5.93609 5.97735 6.14329 6.45453 6.47109 6.56580 6.60083 6.63353 6.65599 6.66386 6.66558 6.66681 6.68521 6.69366 6.71785 6.72346 6.77071 6.77561 6.85418 6.85709 6.86829 6.87760 6.94758 6.96554 6.97131 6.97831 6.99370 7.00234 7.02469 7.02746 7.03301 7.03542 7.05177 7.05695 7.07355 7.07859 7.08490 7.13426 7.14388 7.15388 7.16659 7.17553 7.26250 7.33525 7.39545 7.40547 7.45719 7.51393 7.67296 8.04733 8.10413 14.34622 14.34973 14.37026 14.37392 14.37969 14.39067 14.40350 14.40605 14.40853 14.41542 14.41787 14.42537 14.42734 14.43166 14.44151 14.44811 14.45293 14.45520 14.47006 14.47507 14.48123 14.48482 14.48855 14.50041 14.50048 14.52413 14.56026 14.66016 14.66827 14.67200 14.67535 14.69574 14.69769 14.70373 14.71923 14.81786 14.89073 14.98333 15.04664 15.04742 15.05451 15.05544 15.05691 15.06306 15.10885 16.06800 19.36021 19.36666 19.38400 19.39143 19.39492 19.40438 19.43258 19.46066 19.48051 19.49590 19.52490 19.54677 19.61019 19.65344 19.71679 49.99911 50.00161 50.00705 50.03059 50.04342 50.07140 50.08856 50.10495 50.17948 67.00329 67.08751 67.09401 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.186237 -0.514567 -0.208705 -0.504052 0.265645 0.481385 0.276782 0.661017 0.276757 0.346328 0.272588 0.273132 0.348290 0.442246 0.284856 0.321697 0.350782 0.349389 0.613805 0.575643 0.261731 0.389241 -0.903034 -0.827315 -0.597543 -0.601337 -0.781325 -0.639255 -0.712597 -0.983075 -0.704746 -0.00000 -1.6670 -2.4782 1.0644 3.1707 -73.7896 -87.1763 -71.6690 -5.6655 -9.3167 -0.1430 3.7554 -9.6313 5.8760 -5.6655 -9.3167 -0.1430 -71.6317 -30.9663 -21.3054 6.2336 -13.8271 5.0636 14.5182 -39.3052 32.8601 -16.5222 -1352.1289 -1212.0687 -1020.8808 30.1519 -84.7982 -47.7110 -4.2105 -107.2928 -27.8681 -444.7342 -327.3426 -370.3528 52.3640 -1.3513 -67.9187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-090 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0475225 RMSD=7.508e-09 Dipole=0.9029017,-0.8605112,-0.0197177 Quadrupole=8.7821946,-7.6964665,-1.0857281,4.9994904,2.6512704,2.004144 PG=C01 [X(B1F3H18O9)] 0 0.3951946723 -1.5160427379 0.7531026848 0 1.2911631994 -2.2227218584 -0.10524758 0 -0.0210046786 -0.3499889732 0.0868127257 0 -0.7462684832 -2.3388322296 0.9800277648 0 1.3204279073 -1.8605572006 2.5157962089 0 -1.6353934447 1.545793011 1.5227580544 0 1.3488871505 -1.3519273927 -1.6587972851 0 -1.4721780755 2.0471576626 -0.4451920888 0 -2.1500562479 -1.5601641118 0.2036777726 0 -2.5577205816 0.7454968158 0.5435171374 0 -3.6426526034 -1.475703165 -0.225422665 0 1.8178650529 -1.1320229063 -3.1261319928 0 1.6205138587 0.989045165 -1.6335648994 0 1.8316009692 1.6822578045 -0.2588392329 0 0.3996022459 1.7711952781 2.493876741 0 -0.1329723058 0.3766857941 2.7171511279 0 -0.5883998294 -0.39272749 -2.6240024326 0 -1.9643647664 -0.4815789885 -1.8982377557 0 0.0337443725 2.1477660214 -1.2245394897 0 -1.2240944239 1.4044019862 -1.9305029502 0 3.14003285 1.4335196082 1.8016245933 0 2.0042706759 0.3663732395 1.6778851188 0 1.029443335 -1.1088580759 1.991610942 0 -2.2376734859 1.6430713398 0.746326049 0 -2.8057657032 -1.0013854106 -0.2581133386 0 1.2843941763 -0.746614379 -2.4238781353 0 1.5401429446 1.8472496707 -1.1789411955 0 -0.4084087829 1.3077553906 2.7580868877 0 -1.47582776 0.0099465722 -2.5847507604 0 -0.9838101736 2.2156297621 -1.3563128566 0 2.2454169356 1.2973287978 1.4755478504