Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 9-agua-BF3/ CONF105 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:.7501,-.6742,1.095;2.0083,-.0179,1.0916;.0433,-.3424,-.0715;.9846,-2.0817,1.0849;.4127,-.3482,3.0633;-.976,1.2651,1.7858;1.4457,-.2049,-3.7212;-.8068,2.4901,.1189;-1.7691,-2.6463,1.1732;-2.2335,1.3515,.9058;-1.5135,-1.3594,1.9625;1.3998,-.9606,-2.3552;1.8392,1.1882,-1.6796;2.1678,1.3168,-.1793;-2.7965,-.7473,.3674;-4.0163,.0162,-.2455;-1.9876,.4606,-1.6618;-.6459,.4063,-2.4735;.5859,2.4765,-.8097;-.8613,2.1012,-1.461;1.436,-2.4474,-.6711;2.8454,-2.3775,-1.2582;-.0666,-.2752,2.2325;-1.5489,1.9105,1.3229;-2.2235,-1.874,1.5255;1.1556,-.1164,-2.8083;1.9808,1.8491,-.9719;-3.0574,.0415,-.1727;-1.4246,.9629,-2.2828;-.4053,2.7493,-.7945;1.9179,-2.384,-1.5144; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124573/Gau-1435490.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124573/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF105 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 21 23 23 24 26 24 30 25 24 28 23 25 26 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4191 1.4037 1.4269 1.4561 1.8498 1.8496 0.9619 1.8437 0.9793 0.962 1.5284 1.0309 0.9627 0.9773 1.8863 1.8282 0.9797 0.9888 1.7324 1.8556 0.9786 0.973 1.7144 0.991 0.962 1.8808 0.9772 1.9054 0.976 1.538 1.0282 1.5128 1.0354 0.9734 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 2 2 2 3 3 4 1 1 23 24 23 2 28 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 6 10 11 14 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 21 24 28 25 27 29 29 31 5 6 11 6 11 11 8 10 10 11 15 15 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.5826 108.0872 111.8653 108.0624 107.5756 111.592 114.3159 103.9933 162.495 161.3009 161.9844 159.7004 160.9767 160.9312 158.5167 111.99 108.4405 99.5558 121.2313 118.4852 93.9723 109.7712 103.5636 102.7608 104.0364 115.9605 101.4374 106.3652 122.0628 118.4979 103.3298 112.7827 92.7849 104.322 102.7415 108.1561 97.2502 119.8016 92.8348 106.4222 117.326 120.8607 106.9024 104.8365 103.7759 108.7718 103.9722 104.4118 109.0185 114.3277 104.2944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 26 26 25 27 29 24 26 26 25 27 29 8 12 13 15 19 20 8 12 13 15 19 20 30 31 27 28 30 30 30 31 27 28 30 30 1 1 1 2 1 1 1 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8069 169.9463 173.4874 175.6492 169.9477 169.0084 183.8828 190.5489 190.0802 189.7046 179.7566 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 D73 D74 D75 D76 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 25 25 25 23 23 9 9 9 11 11 11 7 7 12 12 18 18 7 7 13 13 18 18 2 2 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 21 21 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 14 21 23 23 23 24 24 30 30 30 30 24 24 28 28 28 23 23 23 25 25 28 28 28 28 28 28 27 27 27 27 27 27 31 31 31 31 31 31 27 27 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 31 14 14 14 21 21 21 5 6 11 5 6 11 5 6 11 27 31 1 5 11 8 10 19 20 19 20 6 8 15 16 17 1 5 6 9 15 10 16 17 10 16 17 14 19 14 19 14 19 21 22 21 22 21 22 13 19 10 15 16 18 20 7 12 13 17 20 8 20 8 20 8 19 8 19 12 22 13.1525 130.6933 -106.0634 -77.3332 41.1811 159.2579 -50.7858 85.6075 -176.9123 -171.1795 -34.7862 62.694 70.4522 -153.1545 -55.6743 -17.4337 55.4189 55.3386 -173.0714 -46.1147 -78.9098 30.2479 -12.2212 96.4111 -120.1779 -11.5456 -60.3822 53.9118 75.2028 -171.1385 -42.8068 -36.9166 -158.4745 72.5485 75.6319 -45.095 -129.9331 108.2393 -36.7559 -19.1953 -141.0228 73.9819 -133.5948 116.6382 -11.5301 -121.2971 101.4796 -8.2875 -164.3091 80.1354 66.9927 -48.5627 -31.2291 -146.7845 -45.6556 63.2056 -26.2472 -125.908 101.2894 131.4943 21.7422 -95.5201 139.3271 33.6157 -140.3147 -29.8242 112.9649 4.7929 4.5872 -103.5848 2.0302 113.7891 -108.3946 3.3643 -77.0016 45.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1133.3830461117 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00029 0.00066 0.00166 0.00398 0.00448 0.00610 0.00657 0.00851 0.00904 0.00961 0.01206 0.01326 0.01684 0.01807 0.02005 0.02059 0.02451 0.02822 0.03002 0.03056 0.03348 0.03550 0.03729 0.04113 0.04301 0.04633 0.04889 0.05092 0.05182 0.05410 0.05469 0.05584 0.05669 0.05843 0.06255 0.06365 0.06417 0.06568 0.06969 0.07032 0.07165 0.07446 0.07797 0.07958 0.08063 0.08367 0.09009 0.09191 0.09377 0.09708 0.09903 0.10287 0.10807 0.11198 0.11580 0.12505 0.13456 0.13683 0.14613 0.15496 0.16943 0.17738 0.18130 0.19029 0.34686 0.36333 0.39176 0.39858 0.40838 0.41295 0.45198 0.46203 0.47677 0.48390 0.48685 0.49664 0.50086 0.50848 0.51375 0.52068 0.53334 0.54944 0.55002 0.55056 0.55077 0.60233 -5.43289423e-08 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 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 D73 D74 D75 D76 2.68148 2.65668 2.70093 2.75256 3.50223 3.39812 1.81816 3.50774 1.84979 1.81884 2.90008 1.94582 1.81967 1.84555 3.59767 3.45045 1.85182 1.86799 3.27605 3.54548 1.84800 1.83895 3.22905 1.87396 1.81870 3.53497 1.84746 3.55809 1.84681 2.89899 1.94545 2.84571 1.96066 1.84290 1.81762 1.91405 1.89082 1.95020 1.88369 1.87883 1.94509 1.97932 1.85301 2.85050 2.78327 2.84426 2.80723 2.82049 2.81874 3.00252 1.95187 1.86201 1.76951 2.08998 2.08445 1.66019 1.92512 1.80796 1.79782 1.82591 2.03418 1.78739 1.85592 2.13010 2.04533 1.84025 1.95075 1.62879 1.82227 1.80287 1.86551 1.71221 2.11130 1.61800 1.85774 2.02643 2.10316 1.86968 1.82548 1.81219 1.90886 1.81426 1.81929 1.91383 2.13199 1.84359 3.11709 3.11209 2.96696 3.02874 3.08277 2.97923 2.93896 3.16744 3.34741 3.29936 3.31837 3.14125 0.05700 2.10897 -2.02488 -1.48775 0.58355 2.64301 -0.89575 1.42023 -3.13610 -2.99833 -0.68236 1.04450 1.22247 -2.74474 -1.01788 0.15492 0.50953 0.96236 -3.08321 -0.84440 -1.28471 0.62909 -0.22958 1.66692 -2.11902 -0.22251 -1.02100 0.98566 1.23565 -3.04457 -0.80380 -0.83830 -2.99050 1.04990 1.52540 -0.60442 -2.30719 1.81720 -0.67154 -0.34463 -2.50343 1.29102 -2.34395 2.04672 -0.17233 -2.06484 1.78569 -0.10682 3.08984 0.93371 0.81065 -1.34548 -0.92618 -3.08231 -1.10499 0.79804 -0.46550 -2.21756 1.78134 2.33005 0.41372 -1.73214 2.40310 0.51678 -2.39975 -0.47421 1.94765 0.05706 0.05561 -1.83498 0.03282 1.99627 -1.89945 0.06400 -0.59890 1.72890 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 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0.00005 0.00000 -0.00000 0.00699 0.00744 2.68150 2.65653 2.70103 2.75255 3.50244 3.39775 1.81816 3.50759 1.84979 1.81884 2.90008 1.94581 1.81967 1.84555 3.59766 3.45091 1.85178 1.86801 3.27601 3.54574 1.84799 1.83894 3.22905 1.87395 1.81870 3.53507 1.84744 3.55827 1.84680 2.89890 1.94546 2.84553 1.96070 1.84293 1.81762 1.91412 1.89074 1.95018 1.88369 1.87889 1.94507 1.97933 1.85317 2.85063 2.78321 2.84409 2.80687 2.82055 2.81857 3.00278 1.95181 1.86194 1.76948 2.09008 2.08461 1.66005 1.92513 1.80796 1.79791 1.82585 2.03392 1.78733 1.85583 2.13012 2.04554 1.84005 1.95072 1.62885 1.82228 1.80279 1.86572 1.71238 2.11135 1.61794 1.85778 2.02641 2.10303 1.86968 1.82552 1.81229 1.90882 1.81425 1.81934 1.91386 2.13233 1.84359 3.11705 3.11240 2.96717 3.02853 3.08271 2.97929 2.93892 3.16739 3.34745 3.29933 3.31832 3.14130 0.05723 2.10918 -2.02476 -1.48739 0.58394 2.64346 -0.89547 1.42053 -3.13597 -2.99817 -0.68216 1.04452 1.22262 -2.74456 -1.01788 0.15396 0.50257 0.96226 -3.08338 -0.84441 -1.28471 0.62920 -0.22968 1.66686 -2.11915 -0.22261 -1.02098 0.98571 1.23560 -3.04443 -0.80385 -0.83651 -2.98872 1.05158 1.52305 -0.60643 -2.30634 1.81790 -0.67071 -0.34407 -2.50302 1.29155 -2.34340 2.04705 -0.17209 -2.06482 1.78591 -0.10682 3.08904 0.93252 0.81002 -1.34650 -0.92689 -3.08341 -1.10421 0.79881 -0.46518 -2.21741 1.78161 2.32989 0.41344 -1.73275 2.40246 0.51634 -2.39934 -0.47370 1.94753 0.05694 0.05545 -1.83514 0.03288 1.99632 -1.89945 0.06400 -0.59191 1.73634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001338 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.601281e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 21 23 23 24 26 24 30 25 24 28 23 25 26 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.419 1.4059 1.4293 1.4566 1.8533 1.7982 0.9621 1.8562 0.9789 0.9625 1.5347 1.0297 0.9629 0.9766 1.9038 1.8259 0.9799 0.9885 1.7336 1.8762 0.9779 0.9731 1.7087 0.9917 0.9624 1.8706 0.9776 1.8829 0.9773 1.5341 1.0295 1.5059 1.0375 0.9752 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 2 2 2 3 3 4 1 1 23 24 23 2 28 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 6 10 11 14 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 21 24 28 25 27 29 29 31 5 6 11 6 11 11 8 10 10 11 15 15 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.6671 108.336 111.7384 107.9276 107.6491 111.4455 113.4068 106.1699 163.3218 159.4698 162.964 160.8423 161.6021 161.5018 172.0317 111.8338 106.6854 101.3856 119.7471 119.4301 95.1219 110.3015 103.5885 103.0076 104.6168 116.5497 102.4101 106.3363 122.0456 117.1886 105.4384 111.7696 93.3229 104.4083 103.297 106.886 98.1024 120.9684 92.7044 106.4409 116.1058 120.5024 107.1249 104.5921 103.8311 109.3695 103.9493 104.2374 109.6546 122.1542 105.6301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 26 26 25 27 29 24 26 26 25 27 8 12 13 15 19 20 8 12 13 15 19 30 31 27 28 30 30 30 31 27 28 30 1 1 1 2 1 1 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3093 169.9945 173.5339 176.6296 170.6972 168.3898 181.4812 191.7922 189.0394 190.1284 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 D73 D74 D75 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 25 25 25 23 23 9 9 9 11 11 11 7 7 12 12 18 18 7 7 13 13 18 18 2 2 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 21 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 14 21 23 23 23 24 24 30 30 30 30 24 24 28 28 28 23 23 23 25 25 28 28 28 28 28 28 27 27 27 27 27 27 31 31 31 31 31 31 27 27 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 14 14 14 21 21 21 5 6 11 5 6 11 5 6 11 27 31 1 5 11 8 10 19 20 19 20 6 8 15 16 17 1 5 6 9 15 10 16 17 10 16 17 14 19 14 19 14 19 21 22 21 22 21 22 13 19 10 15 16 18 20 7 12 13 17 20 8 20 8 20 8 19 8 19 12 3.2659 120.8349 -116.0172 -85.2417 33.4352 151.4334 -51.3226 81.3729 -179.6854 -171.7918 -39.0964 59.8453 70.0425 -157.2621 -58.3204 8.8762 29.1937 55.1393 -176.655 -48.3804 -73.6084 36.0443 -13.1542 95.5076 -121.4107 -12.7489 -58.4989 56.4741 70.7976 -174.441 -46.0544 -48.031 -171.3431 60.1551 87.3991 -34.6309 -132.1923 104.1177 -38.4765 -19.7458 -143.4357 73.9701 -134.2987 117.2682 -9.8736 -118.3067 102.3126 -6.1204 177.0348 53.4976 46.4471 -77.0901 -53.0662 -176.6034 -63.3111 45.7245 -26.6709 -127.0568 102.0633 133.502 23.7043 -99.2443 137.6875 29.6093 -137.4957 -27.1702 111.5919 3.2693 3.1859 -105.1367 1.8806 114.378 -108.8305 3.667 -34.3145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0365149885 0 0 0 0 0 0 0 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:.7501,-.6742,1.095;2.0083,-.0179,1.0916;.0433,-.3424,-.0715;.9846,-2.0817,1.0849;.4127,-.3482,3.0633;-.976,1.2651,1.7858;1.4457,-.2049,-3.7212;-.8068,2.4901,.1189;-1.7691,-2.6462,1.1732;-2.2335,1.3515,.9058;-1.5135,-1.3594,1.9625;1.3998,-.9606,-2.3552;1.8392,1.1882,-1.6796;2.1678,1.3168,-.1793;-2.7965,-.7473,.3674;-4.0163,.0162,-.2455;-1.9876,.4606,-1.6618;-.6459,.4063,-2.4735;.5859,2.4765,-.8097;-.8613,2.1012,-1.461;1.436,-2.4474,-.6711;2.8454,-2.3775,-1.2582;-.0666,-.2752,2.2325;-1.5489,1.9105,1.3229;-2.2235,-1.874,1.5255;1.1556,-.1164,-2.8083;1.9808,1.8491,-.9719;-3.0574,.0415,-.1727;-1.4246,.9629,-2.2828;-.4053,2.7493,-.7945;1.9179,-2.384,-1.5144; 0.000000 1.419084 0.000000 1.403705 2.306398 0.000000 1.426946 2.303765 2.290991 0.000000 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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:.15,-1.3785,.8067;1.0141,-1.0891,1.8944;.1505,-.3018,-.0974;.6565,-2.527,.1232;-1.2764,-2.2239,1.9644;-1.972,.1011,1.4608;3.1188,1.607,-1.7556;-1.0909,1.9834,1.2697;-1.6999,-2.3774,-1.7627;-2.5791,1.001,.3731;-2.0616,-1.9365,-.3349;2.4658,.2354,-1.3935;2.2642,1.4295,.611;1.7588,.606,1.8123;-2.44,-.2045,-1.5419;-3.263,1.0177,-2.0699;-.9015,1.7281,-1.6558;.6634,1.8557,-1.5639;.5732,2.2019,1.3483;-.2688,2.6122,.0125;1.8828,-1.9163,-1.0416;3.3797,-1.9713,-1.4129;-1.2228,-1.5838,1.2481;-2.2819,1.0162,1.3033;-2.3645,-1.8891,-1.2656;2.4039,1.2111,-1.2472;1.9355,1.5196,1.5276;-2.5106,.7843,-1.5171;-.1729,2.3522,-1.4677;-.3163,2.6249,1.0489;2.5681,-1.4846,-1.5847; 0.4978019 0.4830390 0.3888552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 2.50671937e-01 -3.47074300e-01 -7.97305519e-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 0.000212704 0.000045703 -0.000180024 0.000969951 0.000717257 0.000764947 -0.000527518 0.000313134 -0.000984389 -0.000726824 -0.001033573 0.000367952 0.000110725 0.000077342 0.000144480 -0.000457263 0.000078257 -0.000031516 -0.000011092 -0.000119683 -0.000537159 -0.000378836 -0.000138142 0.000418698 0.000134909 -0.000554686 -0.000152813 -0.000228329 0.000327410 -0.000105491 -0.000257989 -0.000644981 0.000159816 -0.000073862 -0.000562532 0.000053307 0.000287779 0.000061347 -0.000076921 -0.000081245 -0.000466244 -0.000599602 0.000166776 -0.000413216 0.000016519 -0.000521075 -0.000111389 -0.000127077 0.000079342 0.000091548 0.000303277 0.000520422 -0.000269584 -0.000449336 0.000431236 -0.000271611 0.000124235 0.000087012 -0.000685077 -0.000219276 0.001304463 0.000679651 0.000512268 0.000607904 -0.000451351 0.000201075 0.000117493 -0.000111125 0.000569950 0.000538835 0.000144818 -0.000018637 -0.000282130 0.000740050 0.000093858 -0.000329332 0.000443927 0.000649838 -0.000307677 0.000774814 0.000037242 0.000075715 0.000346439 0.000035285 -0.000405393 0.000304092 -0.000094774 0.000035842 0.000694961 0.000018407 -0.001092544 -0.000007556 -0.000894140 0.001304463 0.000448492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99590663371 -1012.99590723116 -0.000000597449 -1012.99590721672 0.000000014438 -1012.99590724753 -0.000000030805 -1012.99590724768 -0.000000000151 -1012.99590724778 -0.000000000106 -1012.99590725 6 1.009877462575e+03 -4.662319605864e+03 1.509481507777e+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) PT54552.600S Wed Mar 13 18:51:14 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 0.890536 -0.380348 -0.382884 -0.455637 0.290324 0.348321 0.303255 0.492203 0.266866 0.322621 0.362287 0.438865 0.349852 0.289474 0.437525 0.303596 0.359938 0.357250 0.505734 0.469206 0.313232 0.265579 -0.797347 -0.607505 -0.619548 -0.779103 -0.610252 -0.774938 -0.626264 -0.740665 -0.592174 -0.00000 -24.64572 -24.64484 -24.64078 -19.17853 -19.15295 -19.15052 -19.14692 -19.13995 -19.13757 -19.13667 -19.13590 -19.13580 -6.85745 -1.20097 -1.15669 -1.15536 -1.08672 -1.04618 -1.04434 -1.03264 -1.03000 -1.02812 -1.02638 -1.01920 -1.01348 -0.58536 -0.58291 -0.57094 -0.56631 -0.56502 -0.55816 -0.55377 -0.55322 -0.54570 -0.54284 -0.52933 -0.50416 -0.49864 -0.45869 -0.44510 -0.43915 -0.43773 -0.43416 -0.41829 -0.41365 -0.41075 -0.40352 -0.39890 -0.39459 -0.38809 -0.38513 -0.37134 -0.36490 -0.35204 -0.34790 -0.34007 -0.33662 -0.33614 -0.33515 -0.33410 -0.33116 -0.02032 -0.00132 0.01158 0.01755 0.03692 0.05147 0.06330 0.07606 0.08395 0.09697 0.10467 0.11150 0.11587 0.12223 0.12796 0.13574 0.14084 0.14777 0.14961 0.15454 0.15630 0.16375 0.16618 0.17544 0.18229 0.18677 0.19498 0.19779 0.20072 0.20554 0.21199 0.21721 0.22222 0.22593 0.22925 0.23155 0.23540 0.24195 0.24498 0.25059 0.25537 0.25665 0.26756 0.26955 0.27180 0.28210 0.28650 0.29102 0.29330 0.29672 0.30405 0.31334 0.31851 0.32586 0.33305 0.33672 0.34824 0.35091 0.36773 0.37785 0.39449 0.40917 0.42013 0.43144 0.43398 0.44290 0.45295 0.45654 0.46857 0.47960 0.49198 0.50139 0.50883 0.51213 0.51559 0.53203 0.53935 0.54565 0.55788 0.56582 0.56873 0.57750 0.58676 0.59389 0.59987 0.60097 0.61527 0.62467 0.63179 0.64257 0.64932 0.65520 0.66398 0.67045 0.69356 0.75705 0.92161 0.92769 0.94174 0.95000 0.95865 0.97263 0.97982 0.99177 1.00151 1.01068 1.01499 1.02071 1.02757 1.03292 1.04731 1.05601 1.06090 1.06388 1.06876 1.07407 1.08028 1.08842 1.09503 1.10531 1.12054 1.12211 1.13667 1.15739 1.18282 1.20608 1.22676 1.23790 1.25066 1.27194 1.27714 1.28751 1.29606 1.29967 1.31995 1.32456 1.34464 1.35449 1.35924 1.36182 1.37935 1.38953 1.39454 1.39859 1.41048 1.42594 1.43939 1.44110 1.45198 1.45991 1.48167 1.51056 1.51627 1.52126 1.52952 1.53869 1.54401 1.56150 1.56471 1.57382 1.58104 1.58260 1.60970 1.62538 1.64168 1.64895 1.66059 1.67200 1.68039 1.70145 1.70729 1.72743 1.75983 1.76631 1.77425 1.78437 1.81593 1.83034 1.85141 1.86358 1.89798 1.96794 2.01959 2.02137 2.02512 2.04178 2.04519 2.06521 2.12480 2.17337 2.17984 2.20316 2.21626 2.22897 2.27085 2.27708 2.30076 2.30801 2.32735 2.35184 2.36698 2.37508 2.40636 2.43611 2.45692 2.46486 2.48231 2.52129 2.54596 2.59328 2.64290 2.65306 2.68486 2.69101 2.70088 2.70905 2.71945 2.74148 2.76214 2.77981 2.81990 2.83944 2.87228 2.94389 3.04952 3.06327 3.07819 3.10132 3.10667 3.11076 3.11385 3.12306 3.12687 3.13986 3.14234 3.14488 3.15320 3.15585 3.16846 3.19192 3.22223 3.28727 3.29383 3.30057 3.30912 3.31629 3.32386 3.32705 3.34275 3.35545 3.49645 3.51581 3.65402 3.66174 3.67728 3.68982 3.71672 3.72453 3.75631 3.78587 3.81050 3.81757 3.83176 3.84840 3.86227 3.87575 3.87955 3.88260 3.88983 3.89770 3.89925 3.90936 3.92401 3.92541 3.93281 3.93985 3.96900 3.97123 4.10206 4.23063 4.24490 4.36841 4.65313 4.69817 4.97210 4.98735 4.99809 5.00442 5.00799 5.01847 5.03515 5.10773 5.21780 5.31720 5.38567 5.38826 5.39761 5.40809 5.44137 5.45419 5.49391 5.56533 5.63396 5.64555 5.65449 5.65695 5.66435 5.68346 5.70440 5.72682 5.73210 6.34727 6.39622 6.39866 6.42816 6.52256 6.56833 6.61235 6.64567 6.68522 14.56542 49.87028 49.87940 49.88635 49.89678 49.90978 49.93129 49.93408 49.95763 49.98373 66.84681 66.85553 66.87629 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 0.796006 -0.369273 -0.345806 -0.402711 0.286916 0.341536 0.301911 0.490134 0.266452 0.317064 0.360510 0.436155 0.347824 0.285144 0.437930 0.303435 0.362759 0.355867 0.507347 0.471935 0.307907 0.272878 -0.779346 -0.597700 -0.620438 -0.769961 -0.601231 -0.774929 -0.630462 -0.748072 -0.609783 -0.00000 4.01670665e-01 -4.74649827e-01 -1.12835988e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0209 -1.2064 -2.8680 3.2746 -68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357 9.7947 -7.4335 -2.3611 -0.8355 -3.7096 -4.9357 56.2885 -36.8748 -9.1002 10.7892 3.8285 -52.6071 -13.6255 -15.7352 -4.5915 9.3632 -1313.5556 -1504.0484 -883.4688 -118.2274 -35.3493 -1.8859 -8.6188 18.0500 -36.4873 -449.1753 -364.0188 -384.9500 -89.8176 -48.0781 23.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9959072 6.532E-9 9.718E-6 3.3819903,-6.8210937,3.4391034,-2.8502083,-3.4561737,3.1337575 C01 [X(B1F3H18O9)] -0.0848054 -1.1152823 -0.63936 0.000015871 -0.000015679 0.000048034 -0.000012540 -0.000003584 -0.000009128 -0.000014475 0.000005464 -0.000024925 -0.000013027 0.000004788 0.000004175 -0.000011769 0.000003177 0.000004506 -0.000003229 0.000006039 0.000007504 0.000002982 -0.000002327 0.000001922 0.000003849 0.000001819 -0.000000800 -0.000001012 0.000003689 -0.000006306 -0.000004235 -0.000010028 -0.000013127 -0.000003274 0.000012598 0.000003555 0.000004242 0.000005479 0.000001819 0.000005904 -0.000003635 0.000002404 0.000022062 -0.000000043 -0.000001917 0.000003139 -0.000001596 0.000002049 0.000000888 0.000000520 -0.000007221 0.000008393 0.000006633 -0.000000206 -0.000001298 -0.000003742 -0.000012858 0.000013134 -0.000004140 -0.000006316 -0.000005567 -0.000011211 -0.000004293 0.000015507 0.000008894 -0.000003093 -0.000000334 -0.000001413 0.000003814 0.000015030 -0.000000531 -0.000027276 0.000005007 -0.000000389 0.000002551 -0.000001325 -0.000007386 0.000006542 -0.000006378 -0.000000387 -0.000000777 -0.000020896 0.000002219 0.000009539 -0.000000955 0.000007193 0.000010440 -0.000002745 0.000002524 0.000005301 -0.000003450 0.000004780 0.000001693 -0.000009497 -0.000009725 0.000002394 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:.8101,-.5748,1.1673;1.9929,.2056,1.2406;.1308,-.2929,-.0309;1.1823,-1.9546,1.1478;.3461,-.3343,3.1209;-1.024,1.2561,1.8028;1.4185,-.2157,-3.7106;-.8046,2.4876,.1321;-1.7483,-2.6887,1.0802;-2.2651,1.3671,.9036;-1.4794,-1.4209,1.9073;1.3552,-.9747,-2.3472;1.8588,1.2125,-1.6786;2.1919,1.3764,-.1822;-2.7766,-.7658,.33;-4.01,-.0317,-.2943;-1.9742,.4662,-1.6584;-.6321,.417,-2.4768;.5944,2.4879,-.7986;-.8502,2.0964,-1.448;1.5277,-2.3559,-.5707;2.6346,-2.8229,-1.5394;-.0975,-.2835,2.2686;-1.5745,1.9117,1.3283;-2.1897,-1.9164,1.4487;1.1454,-.1177,-2.7929;1.9943,1.8889,-.9854;-3.0545,.0279,-.1954;-1.4115,.9719,-2.2775;-.4011,2.7494,-.7783;1.751,-2.4436,-1.5159; Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 9-agua-BF3/ CONF105 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:.8101,-.5748,1.1673;1.9929,.2056,1.2406;.1308,-.2929,-.0309;1.1823,-1.9546,1.1478;.3461,-.3343,3.1209;-1.024,1.2561,1.8028;1.4185,-.2157,-3.7106;-.8046,2.4876,.1321;-1.7483,-2.6887,1.0802;-2.2651,1.3671,.9036;-1.4794,-1.4209,1.9073;1.3552,-.9747,-2.3472;1.8588,1.2125,-1.6786;2.1919,1.3764,-.1822;-2.7766,-.7658,.33;-4.01,-.0317,-.2943;-1.9742,.4662,-1.6583;-.6321,.417,-2.4768;.5944,2.4879,-.7986;-.8502,2.0964,-1.448;1.5277,-2.3559,-.5707;2.6346,-2.8229,-1.5394;-.0975,-.2835,2.2686;-1.5745,1.9117,1.3283;-2.1897,-1.9164,1.4487;1.1454,-.1177,-2.7929;1.9943,1.8889,-.9854;-3.0545,.0279,-.1954;-1.4115,.9719,-2.2775;-.4011,2.7494,-.7783;1.751,-2.4436,-1.5159; Optimization 9-agua-BF3/ CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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/CONF105/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 14 21 23 23 24 26 24 30 25 24 28 23 25 26 31 26 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.419 1.4059 1.4293 1.4566 1.8533 1.7982 0.9621 1.8562 0.9789 0.9625 1.5347 1.0297 0.9629 0.9766 1.9038 1.8259 0.9799 0.9885 1.7336 1.8762 0.9779 0.9731 1.7087 0.9917 0.9624 1.8706 0.9776 1.8829 0.9773 1.5341 1.0295 1.5059 1.0375 0.9752 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 2 2 2 3 3 4 1 1 23 24 23 2 28 26 4 1 1 1 5 5 6 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 6 10 11 14 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 21 24 28 25 27 29 29 31 5 6 11 6 11 11 8 10 10 11 15 15 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.6671 108.336 111.7384 107.9276 107.6491 111.4455 113.4068 106.1699 163.3218 159.4698 162.964 160.8423 161.6021 161.5018 172.0317 111.8338 106.6854 101.3856 119.7471 119.4301 95.1219 110.3015 103.5885 103.0076 104.6168 116.5497 102.4101 106.3363 122.0456 117.1886 105.4384 111.7696 93.3229 104.4083 103.297 106.886 98.1024 120.9684 92.7044 106.4409 116.1058 120.5024 107.1249 104.5921 103.8311 109.3695 103.9493 104.2374 109.6546 122.1542 105.6301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 26 26 25 27 29 24 26 26 25 27 29 8 12 13 15 19 20 8 12 13 15 19 20 30 31 27 28 30 30 30 31 27 28 30 30 1 1 1 2 1 1 1 1 1 2 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3093 169.9945 173.5339 176.6296 170.6972 168.3898 181.4812 191.7922 189.0394 190.1284 179.9804 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 D73 D74 D75 D76 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 25 25 25 23 23 9 9 9 11 11 11 7 7 12 12 18 18 7 7 13 13 18 18 2 2 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 14 14 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 21 21 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 14 21 23 23 23 24 24 30 30 30 30 24 24 28 28 28 23 23 23 25 25 28 28 28 28 28 28 27 27 27 27 27 27 31 31 31 31 31 31 27 27 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 31 14 14 14 21 21 21 5 6 11 5 6 11 5 6 11 27 31 1 5 11 8 10 19 20 19 20 6 8 15 16 17 1 5 6 9 15 10 16 17 10 16 17 14 19 14 19 14 19 21 22 21 22 21 22 13 19 10 15 16 18 20 7 12 13 17 20 8 20 8 20 8 19 8 19 12 22 3.2659 120.8349 -116.0172 -85.2417 33.4352 151.4334 -51.3226 81.3729 -179.6854 -171.7918 -39.0964 59.8453 70.0425 -157.2621 -58.3204 8.8762 29.1937 55.1393 -176.655 -48.3804 -73.6084 36.0443 -13.1542 95.5076 -121.4107 -12.7489 -58.4989 56.4741 70.7976 -174.441 -46.0544 -48.031 -171.3431 60.1551 87.3991 -34.6309 -132.1923 104.1177 -38.4765 -19.7458 -143.4357 73.9701 -134.2987 117.2682 -9.8736 -118.3067 102.3126 -6.1204 177.0348 53.4976 46.4471 -77.0901 -53.0662 -176.6034 -63.3111 45.7245 -26.6709 -127.0568 102.0633 133.502 23.7043 -99.2443 137.6875 29.6093 -137.4957 -27.1702 111.5919 3.2693 3.1859 -105.1367 1.8806 114.378 -108.8305 3.667 -34.3145 99.0589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00022 0.00028 0.00043 0.00044 0.00052 0.00074 0.00092 0.00194 0.00255 0.00325 0.00339 0.00378 0.00403 0.00500 0.00538 0.00586 0.00609 0.00753 0.00773 0.00869 0.00900 0.00993 0.01056 0.01119 0.01147 0.01195 0.01257 0.01317 0.01406 0.01501 0.01572 0.01596 0.01684 0.01746 0.01819 0.01946 0.01983 0.02129 0.02263 0.02344 0.02447 0.02579 0.02683 0.02887 0.02954 0.03271 0.03407 0.03592 0.04086 0.04126 0.04436 0.04954 0.05012 0.05312 0.05675 0.05921 0.06271 0.06421 0.06597 0.06936 0.07205 0.11043 0.12189 0.14941 0.22691 0.24279 0.26134 0.27501 0.30727 0.31937 0.37870 0.39662 0.42071 0.43307 0.44397 0.44880 0.45496 0.46897 0.47194 0.47987 0.49005 0.53720 0.53822 0.53849 0.53886 0.54090 Angle between quadratic step and forces= 80.66 degrees. 1 2 3 0.00069910 0.00000275 0.00000000 0.00000564 0.00000064 0.00000064 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 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 D73 D74 D75 D76 2.68148 2.65668 2.70093 2.75256 3.50223 3.39812 1.81816 3.50774 1.84979 1.81884 2.90008 1.94582 1.81967 1.84555 3.59767 3.45045 1.85182 1.86799 3.27605 3.54548 1.84800 1.83895 3.22905 1.87396 1.81870 3.53497 1.84746 3.55809 1.84681 2.89899 1.94545 2.84571 1.96066 1.84290 1.81762 1.91405 1.89082 1.95020 1.88369 1.87883 1.94509 1.97932 1.85301 2.85050 2.78327 2.84426 2.80723 2.82049 2.81874 3.00252 1.95187 1.86201 1.76951 2.08998 2.08445 1.66019 1.92512 1.80796 1.79782 1.82591 2.03418 1.78739 1.85592 2.13010 2.04533 1.84025 1.95075 1.62879 1.82227 1.80287 1.86551 1.71221 2.11130 1.61800 1.85774 2.02643 2.10316 1.86968 1.82548 1.81219 1.90886 1.81426 1.81929 1.91383 2.13199 1.84359 3.11709 3.11209 2.96696 3.02874 3.08277 2.97923 2.93896 3.16744 3.34741 3.29936 3.31837 3.14125 0.05700 2.10897 -2.02488 -1.48775 0.58355 2.64301 -0.89575 1.42023 -3.13610 -2.99833 -0.68236 1.04450 1.22247 -2.74474 -1.01788 0.15492 0.50953 0.96236 -3.08321 -0.84440 -1.28471 0.62909 -0.22958 1.66692 -2.11902 -0.22251 -1.02100 0.98566 1.23565 -3.04457 -0.80380 -0.83830 -2.99050 1.04990 1.52540 -0.60442 -2.30719 1.81720 -0.67154 -0.34463 -2.50343 1.29102 -2.34395 2.04672 -0.17233 -2.06484 1.78569 -0.10682 3.08984 0.93371 0.81065 -1.34548 -0.92618 -3.08231 -1.10499 0.79804 -0.46550 -2.21756 1.78134 2.33005 0.41372 -1.73214 2.40310 0.51678 -2.39975 -0.47421 1.94765 0.05706 0.05561 -1.83498 0.03282 1.99627 -1.89945 0.06400 -0.59890 1.72890 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.64467 -0.89541 1.42121 -3.13507 -2.99801 -0.68139 1.04552 1.22292 -2.74364 -1.01673 0.15283 0.49957 0.96100 -3.08373 -0.84537 -1.28431 0.62936 -0.22898 1.66762 -2.11830 -0.22170 -1.02064 0.98580 1.23513 -3.04461 -0.80444 -0.83438 -2.98616 1.05443 1.51934 -0.60908 -2.30480 1.81890 -0.66922 -0.34335 -2.50283 1.29224 -2.34249 2.04753 -0.17156 -2.06473 1.78651 -0.10666 3.08896 0.93246 0.81041 -1.34609 -0.92683 -3.08333 -1.10433 0.79877 -0.46685 -2.21919 1.78008 2.33205 0.41575 -1.73527 2.39984 0.51385 -2.39628 -0.47093 1.94790 0.05719 0.05568 -1.83502 0.03178 1.99533 -1.90045 0.06309 -0.59019 1.73799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.004414 0.000701 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.783676e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.0007833028 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) -0.0360550396 0.000000 1.418976 0.000000 1.405854 2.309261 0.000000 1.429271 2.309187 2.292652 0.000000 2.022324 2.557164 3.159340 2.686604 0.000000 2.668293 3.243668 2.663627 3.950321 2.478606 0.000000 4.928709 5.002133 3.899284 5.165581 6.916111 6.207160 0.000000 3.613410 3.776528 2.938091 4.971139 4.268387 2.087050 5.197724 0.000000 3.319873 4.732809 3.241201 3.021838 3.754216 4.075303 6.252650 5.346357 0.000000 3.646542 4.426448 3.060870 4.793515 3.824790 1.536613 6.112665 1.995910 4.092454 0.000000 2.550614 3.891981 2.760769 2.818938 2.446630 2.717459 6.435159 4.345462 1.537453 3.065588 0.000000 3.578886 3.830417 2.707282 3.633908 5.597163 5.278140 1.561643 4.774796 4.931154 5.399783 5.131770 0.000000 3.520372 3.090857 2.822632 4.298481 5.264550 4.520187 2.522451 3.463805 5.986784 4.868041 5.562152 2.341921 0.000000 2.745473 1.853301 2.656628 3.726124 4.152570 3.781103 3.947430 3.211314 5.800345 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3.171518 2.549328 1.798207 4.371616 5.019067 3.801487 5.421548 3.683514 5.515430 4.007220 2.256938 3.751135 3.810815 4.676221 6.012066 4.627214 3.998455 4.938229 5.123228 0.000000 3.963442 4.160778 3.865979 3.175584 5.757526 6.418206 3.604154 6.543935 5.107804 6.894287 5.547141 2.388600 4.111688 4.435326 6.083355 7.313791 5.663322 4.695431 5.737270 6.029225 1.543258 0.000000 1.456594 2.380372 2.310800 2.384703 0.962131 1.856216 6.168756 3.569767 3.149982 3.047297 1.825897 4.888133 4.652487 3.742118 3.341896 4.683919 4.416447 4.826553 4.191321 4.476970 3.872735 5.330506 0.000000 3.448953 3.955448 3.100914 4.751977 3.456383 0.978866 6.234925 1.534658 4.610420 0.976622 3.383917 5.515750 4.617121 4.093221 3.100115 3.512982 3.342035 4.195351 3.091863 2.875094 5.607413 6.953931 2.807991 0.000000 3.298176 4.694752 3.195249 3.385601 3.424814 3.398325 6.521485 4.800706 0.962929 3.329284 0.979939 5.278443 5.996707 5.718481 1.708742 3.146962 3.921345 4.825004 5.674439 5.127119 4.253304 5.746703 2.777714 3.879086 0.000000 4.000502 4.134216 2.947675 4.347964 5.971443 5.264320 0.962489 4.375509 5.475781 5.243985 5.538945 0.988496 1.876186 3.184812 5.055112 5.729584 3.370418 1.882861 3.327129 3.270018 3.177162 3.332768 5.214496 5.338539 5.687639 0.000000 3.479430 2.790869 3.023937 4.470258 4.951869 4.157466 3.491050 3.072585 6.263277 4.688575 5.602677 3.234692 0.977917 0.973130 5.615991 6.341763 4.269182 3.359866 1.534080 2.889275 4.290552 4.787341 4.436677 4.253252 6.157222 2.830887 0.000000 4.141945 5.250793 3.205668 4.866769 4.763738 3.102302 5.694183 3.349544 3.273220 1.903807 3.000297 5.008061 5.267241 5.416999 0.991655 0.962414 1.870627 3.350245 4.441812 3.272058 5.178892 6.503817 3.861659 2.839136 2.689161 4.940336 5.438552 0.000000 4.381140 4.955268 3.004313 5.198578 5.825609 4.108489 3.387221 2.910678 4.978759 3.317254 4.821119 3.383565 3.333411 4.187924 3.417935 3.419464 0.977633 0.977291 2.917026 1.505886 4.756802 5.596099 4.895908 3.729809 4.778358 2.826716 3.756293 2.815251 0.000000 4.037677 4.034697 3.177617 5.324024 5.027031 3.046323 4.549876 1.029682 5.902737 2.865971 5.076131 4.406229 2.877481 2.994104 4.384970 4.581793 2.908973 2.894536 1.029488 1.037539 5.461540 6.391073 4.309825 2.552699 5.470676 3.830168 2.553689 3.845333 2.535332 0.000000 3.402524 3.830813 3.075072 2.767315 5.284229 5.692249 3.144873 5.793391 4.364035 6.041882 4.816664 1.733613 3.661319 4.070066 5.169287 6.363857 4.729086 3.845200 5.115873 5.232805 0.975220 0.961844 4.733486 6.173933 4.959470 2.721647 4.371674 5.562851 4.716689 5.669491 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:.15,-1.3785,.8067;1.0141,-1.0891,1.8944;.1505,-.3018,-.0974;.6565,-2.527,.1232;-1.2764,-2.2239,1.9644;-1.972,.1011,1.4608;3.1188,1.607,-1.7556;-1.0909,1.9834,1.2697;-1.6999,-2.3774,-1.7627;-2.5791,1.001,.3731;-2.0616,-1.9365,-.3349;2.4658,.2354,-1.3935;2.2642,1.4295,.611;1.7588,.606,1.8123;-2.44,-.2045,-1.5419;-3.263,1.0177,-2.0699;-.9015,1.7281,-1.6558;.6634,1.8557,-1.5639;.5732,2.2019,1.3483;-.2688,2.6122,.0125;1.8828,-1.9163,-1.0416;3.3797,-1.9713,-1.4129;-1.2228,-1.5838,1.2481;-2.2819,1.0162,1.3033;-2.3645,-1.8891,-1.2656;2.4039,1.2111,-1.2472;1.9355,1.5196,1.5276;-2.5106,.7843,-1.5171;-.1729,2.3522,-1.4677;-.3163,2.6249,1.0489;2.5681,-1.4846,-1.5847; 0.4978019 0.4830390 0.3888552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590724775 -1012.99590725 1 1.009877475758e+03 -4.662319620173e+03 1.509481508904e+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= 870000000 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 84.10% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.35D+01 9.59D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.70D+00 1.74D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.03D-02 1.41D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.32D-04 8.66D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D-07 3.66D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.58D-13 3.53D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.388 0.149 93.146 -0.219 -0.431 89.824 110.901 -0.761 110.729 -0.254 -1.959 110.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18333.600S Wed Mar 13 19:29:39 2024 -24.64572 -24.64484 -24.64078 -19.17853 -19.15295 -19.15052 -19.14692 -19.13995 -19.13757 -19.13667 -19.13590 -19.13580 -6.85745 -1.20097 -1.15669 -1.15536 -1.08672 -1.04618 -1.04434 -1.03264 -1.03000 -1.02812 -1.02638 -1.01920 -1.01348 -0.58536 -0.58291 -0.57094 -0.56631 -0.56502 -0.55816 -0.55377 -0.55322 -0.54570 -0.54284 -0.52933 -0.50416 -0.49864 -0.45869 -0.44510 -0.43915 -0.43773 -0.43416 -0.41829 -0.41365 -0.41075 -0.40352 -0.39890 -0.39459 -0.38809 -0.38513 -0.37134 -0.36490 -0.35204 -0.34790 -0.34007 -0.33662 -0.33614 -0.33515 -0.33410 -0.33116 -0.02032 -0.00132 0.01158 0.01755 0.03692 0.05147 0.06330 0.07606 0.08395 0.09697 0.10467 0.11150 0.11587 0.12223 0.12796 0.13574 0.14084 0.14777 0.14961 0.15454 0.15630 0.16375 0.16618 0.17544 0.18229 0.18677 0.19498 0.19779 0.20072 0.20554 0.21199 0.21721 0.22222 0.22593 0.22925 0.23155 0.23540 0.24195 0.24498 0.25059 0.25537 0.25665 0.26756 0.26955 0.27180 0.28210 0.28650 0.29102 0.29330 0.29672 0.30405 0.31334 0.31851 0.32586 0.33305 0.33672 0.34824 0.35091 0.36773 0.37785 0.39449 0.40917 0.42013 0.43144 0.43398 0.44290 0.45295 0.45654 0.46857 0.47960 0.49198 0.50139 0.50883 0.51213 0.51559 0.53203 0.53935 0.54565 0.55788 0.56582 0.56873 0.57750 0.58676 0.59389 0.59987 0.60097 0.61527 0.62467 0.63179 0.64257 0.64932 0.65520 0.66398 0.67045 0.69356 0.75705 0.92161 0.92769 0.94174 0.95000 0.95865 0.97263 0.97982 0.99177 1.00151 1.01068 1.01499 1.02071 1.02757 1.03292 1.04731 1.05601 1.06090 1.06388 1.06876 1.07407 1.08028 1.08842 1.09503 1.10531 1.12054 1.12211 1.13667 1.15739 1.18282 1.20608 1.22676 1.23790 1.25066 1.27194 1.27714 1.28751 1.29606 1.29967 1.31995 1.32456 1.34464 1.35449 1.35924 1.36182 1.37935 1.38953 1.39454 1.39859 1.41048 1.42594 1.43939 1.44110 1.45198 1.45991 1.48167 1.51056 1.51627 1.52126 1.52952 1.53869 1.54401 1.56150 1.56471 1.57382 1.58104 1.58260 1.60970 1.62538 1.64168 1.64895 1.66059 1.67200 1.68039 1.70145 1.70729 1.72743 1.75983 1.76631 1.77425 1.78437 1.81593 1.83034 1.85141 1.86358 1.89798 1.96794 2.01959 2.02137 2.02512 2.04178 2.04519 2.06521 2.12480 2.17337 2.17984 2.20316 2.21626 2.22897 2.27085 2.27708 2.30076 2.30801 2.32735 2.35184 2.36698 2.37508 2.40636 2.43611 2.45692 2.46486 2.48231 2.52129 2.54596 2.59328 2.64290 2.65306 2.68486 2.69101 2.70088 2.70905 2.71945 2.74148 2.76214 2.77981 2.81990 2.83944 2.87228 2.94389 3.04952 3.06327 3.07819 3.10132 3.10667 3.11076 3.11385 3.12306 3.12687 3.13986 3.14234 3.14488 3.15320 3.15585 3.16846 3.19192 3.22223 3.28727 3.29383 3.30057 3.30912 3.31629 3.32386 3.32705 3.34275 3.35545 3.49645 3.51581 3.65402 3.66174 3.67728 3.68982 3.71671 3.72453 3.75631 3.78587 3.81050 3.81757 3.83176 3.84840 3.86227 3.87575 3.87955 3.88260 3.88983 3.89770 3.89925 3.90936 3.92401 3.92541 3.93281 3.93985 3.96900 3.97123 4.10206 4.23063 4.24490 4.36841 4.65313 4.69817 4.97210 4.98735 4.99809 5.00442 5.00799 5.01847 5.03515 5.10773 5.21780 5.31720 5.38567 5.38826 5.39761 5.40809 5.44137 5.45419 5.49391 5.56533 5.63396 5.64555 5.65449 5.65695 5.66435 5.68346 5.70440 5.72682 5.73210 6.34727 6.39622 6.39866 6.42816 6.52256 6.56833 6.61235 6.64567 6.68522 14.56542 49.87028 49.87940 49.88635 49.89678 49.90978 49.93129 49.93408 49.95763 49.98373 66.84681 66.85553 66.87629 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 0.796005 -0.369273 -0.345806 -0.402711 0.286916 0.341536 0.301911 0.490134 0.266452 0.317064 0.360510 0.436155 0.347824 0.285144 0.437930 0.303435 0.362759 0.355867 0.507347 0.471936 0.307908 0.272879 -0.779346 -0.597701 -0.620438 -0.769960 -0.601231 -0.774928 -0.630462 -0.748072 -0.609783 -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 0.796005 -0.369273 -0.345806 -0.402711 -0.492429 0.060900 0.006524 -0.031894 0.031737 -0.033563 0.088163 0.721345 -0.028997 -0.00000 4.01670795e-01 -4.74650498e-01 -1.12836010e+00 9.53875714e+01 1.48768604e-01 9.31457297e+01 -2.19063279e-01 -4.30908824e-01 8.98240278e+01 -4.4390 -0.0004 0.0007 0.0007 1.9028 4.5767 29.0149 35.4807 53.8230 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 29.0094 35.4792 53.8215 71.4584 75.3459 81.3432 91.3284 99.9636 108.0602 122.0060 140.5109 150.0496 153.1220 173.1849 180.8590 188.8071 199.0077 208.6897 213.7991 231.3754 285.1056 286.4245 307.1369 313.3275 328.1248 338.3541 352.1092 357.7421 369.0739 381.1266 386.3986 418.2387 432.9649 463.6699 484.5372 493.5604 508.9010 520.0159 563.3496 598.4260 629.3354 661.1509 703.7165 712.4930 722.0244 739.0693 786.7247 792.8826 828.4065 841.4570 875.4701 954.4068 969.0624 979.2510 999.3725 1005.1537 1061.9260 1066.9622 1167.9964 1424.3715 1643.9070 1647.9640 1662.2450 1677.3159 1682.0800 1709.7888 1732.1098 1815.7425 1877.3526 2460.2045 2580.4748 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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/ CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1130.0007833028 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) -0.0360550396 0.000000 1.418976 0.000000 1.405854 2.309261 0.000000 1.429271 2.309187 2.292652 0.000000 2.022324 2.557164 3.159340 2.686604 0.000000 2.668293 3.243668 2.663627 3.950321 2.478606 0.000000 4.928709 5.002133 3.899284 5.165581 6.916111 6.207160 0.000000 3.613410 3.776528 2.938091 4.971139 4.268387 2.087050 5.197724 0.000000 3.319873 4.732809 3.241201 3.021838 3.754216 4.075303 6.252650 5.346357 0.000000 3.646542 4.426448 3.060870 4.793515 3.824790 1.536613 6.112665 1.995910 4.092454 0.000000 2.550614 3.891981 2.760769 2.818938 2.446630 2.717459 6.435159 4.345462 1.537453 3.065588 0.000000 3.578886 3.830417 2.707282 3.633908 5.597163 5.278140 1.561643 4.774796 4.931154 5.399783 5.131770 0.000000 3.520372 3.090857 2.822632 4.298481 5.264550 4.520187 2.522451 3.463805 5.986784 4.868041 5.562152 2.341921 0.000000 2.745473 1.853301 2.656628 3.726124 4.152570 3.781103 3.947430 3.211314 5.800345 4.587368 5.066560 3.303766 1.541719 0.000000 3.688087 4.951911 2.967626 4.213643 4.210261 3.054297 5.850450 3.809540 2.306064 2.267165 2.144711 4.927719 5.425419 5.434860 0.000000 5.066005 6.200603 4.157371 5.721610 5.543461 3.869400 6.416688 4.099207 3.750244 2.536997 3.630512 5.821392 6.156896 6.360762 1.565201 0.000000 4.101238 4.920381 2.766941 4.868084 5.372647 3.675082 4.023342 2.942780 4.183806 2.731264 4.064482 3.692598 3.905060 4.512674 2.472883 2.500615 0.000000 4.042644 4.555742 2.658702 4.696228 5.731955 4.378634 2.475408 3.335208 4.852195 3.872514 4.828730 2.429575 2.734000 3.763092 3.725059 4.046603 1.572745 0.000000 3.645722 3.365008 2.921840 4.885720 4.836153 3.302053 4.058151 1.680249 5.984600 3.511405 5.186674 3.868666 1.999954 2.041480 4.819113 5.272864 3.379970 2.934174 0.000000 4.090377 4.345902 2.946036 5.222992 5.311611 3.362081 3.951255 1.628437 5.485939 2.839627 4.901564 3.886343 2.858863 3.372692 3.881282 3.980483 1.991296 1.981522 1.631480 0.000000 2.589952 3.171518 2.549328 1.798207 4.371616 5.019067 3.801487 5.421548 3.683514 5.515430 4.007220 2.256938 3.751135 3.810815 4.676221 6.012066 4.627214 3.998455 4.938229 5.123228 0.000000 3.963442 4.160778 3.865979 3.175584 5.757526 6.418206 3.604154 6.543935 5.107804 6.894287 5.547141 2.388600 4.111688 4.435326 6.083355 7.313791 5.663322 4.695431 5.737270 6.029225 1.543258 0.000000 1.456594 2.380372 2.310800 2.384703 0.962131 1.856216 6.168756 3.569767 3.149982 3.047297 1.825897 4.888133 4.652487 3.742118 3.341896 4.683919 4.416447 4.826553 4.191321 4.476970 3.872735 5.330506 0.000000 3.448953 3.955448 3.100914 4.751977 3.456383 0.978866 6.234925 1.534658 4.610420 0.976622 3.383917 5.515750 4.617121 4.093221 3.100115 3.512982 3.342035 4.195351 3.091863 2.875094 5.607413 6.953931 2.807991 0.000000 3.298176 4.694752 3.195249 3.385601 3.424814 3.398325 6.521485 4.800706 0.962929 3.329284 0.979939 5.278443 5.996707 5.718481 1.708742 3.146962 3.921345 4.825004 5.674439 5.127119 4.253304 5.746703 2.777714 3.879086 0.000000 4.000502 4.134216 2.947675 4.347964 5.971443 5.264320 0.962489 4.375509 5.475781 5.243985 5.538945 0.988496 1.876186 3.184812 5.055112 5.729584 3.370418 1.882861 3.327129 3.270018 3.177162 3.332768 5.214496 5.338539 5.687639 0.000000 3.479430 2.790869 3.023937 4.470258 4.951869 4.157466 3.491050 3.072585 6.263277 4.688575 5.602677 3.234692 0.977917 0.973130 5.615991 6.341763 4.269182 3.359866 1.534080 2.889275 4.290552 4.787341 4.436677 4.253252 6.157222 2.830887 0.000000 4.141945 5.250793 3.205668 4.866769 4.763738 3.102302 5.694183 3.349544 3.273220 1.903807 3.000297 5.008061 5.267241 5.416999 0.991655 0.962414 1.870627 3.350245 4.441812 3.272058 5.178892 6.503817 3.861659 2.839136 2.689161 4.940336 5.438552 0.000000 4.381140 4.955268 3.004313 5.198578 5.825609 4.108489 3.387221 2.910678 4.978759 3.317254 4.821119 3.383565 3.333411 4.187924 3.417935 3.419464 0.977633 0.977291 2.917026 1.505886 4.756802 5.596099 4.895908 3.729809 4.778358 2.826716 3.756293 2.815251 0.000000 4.037677 4.034697 3.177617 5.324024 5.027031 3.046323 4.549876 1.029682 5.902737 2.865971 5.076131 4.406229 2.877481 2.994104 4.384970 4.581793 2.908973 2.894536 1.029488 1.037539 5.461540 6.391073 4.309825 2.552699 5.470676 3.830168 2.553689 3.845333 2.535332 0.000000 3.402524 3.830813 3.075072 2.767315 5.284229 5.692249 3.144873 5.793391 4.364035 6.041882 4.816664 1.733613 3.661319 4.070066 5.169287 6.363857 4.729086 3.845200 5.115873 5.232805 0.975220 0.961844 4.733486 6.173933 4.959470 2.721647 4.371674 5.562851 4.716689 5.669491 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:.15,-1.3785,.8067;1.0141,-1.0891,1.8944;.1505,-.3018,-.0974;.6565,-2.527,.1232;-1.2764,-2.2239,1.9644;-1.972,.1011,1.4608;3.1188,1.607,-1.7556;-1.0909,1.9834,1.2697;-1.6999,-2.3774,-1.7627;-2.5791,1.001,.3731;-2.0616,-1.9365,-.3349;2.4658,.2354,-1.3935;2.2642,1.4295,.611;1.7588,.606,1.8123;-2.44,-.2045,-1.5419;-3.263,1.0177,-2.0699;-.9015,1.7281,-1.6558;.6634,1.8557,-1.5639;.5732,2.2019,1.3483;-.2688,2.6122,.0125;1.8828,-1.9163,-1.0416;3.3797,-1.9713,-1.4129;-1.2228,-1.5838,1.2481;-2.2819,1.0162,1.3033;-2.3645,-1.8891,-1.2656;2.4039,1.2111,-1.2472;1.9355,1.5196,1.5276;-2.5106,.7843,-1.5171;-.1729,2.3522,-1.4677;-.3163,2.6249,1.0489;2.5681,-1.4846,-1.5847; 0.4978019 0.4830390 0.3888552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590724776 -1012.99590725 1 1.009877458121e+03 -4.662319615760e+03 1.509481522128e+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. PT152.800S Wed Mar 13 19:29:58 2024 -24.64572 -24.64484 -24.64078 -19.17853 -19.15295 -19.15052 -19.14692 -19.13995 -19.13757 -19.13667 -19.13590 -19.13580 -6.85745 -1.20097 -1.15669 -1.15536 -1.08672 -1.04618 -1.04434 -1.03264 -1.03000 -1.02812 -1.02638 -1.01920 -1.01348 -0.58536 -0.58291 -0.57094 -0.56631 -0.56502 -0.55816 -0.55377 -0.55322 -0.54570 -0.54284 -0.52933 -0.50416 -0.49864 -0.45869 -0.44510 -0.43915 -0.43773 -0.43416 -0.41829 -0.41365 -0.41075 -0.40352 -0.39890 -0.39459 -0.38809 -0.38513 -0.37134 -0.36490 -0.35204 -0.34790 -0.34007 -0.33662 -0.33614 -0.33515 -0.33410 -0.33116 -0.02032 -0.00132 0.01158 0.01755 0.03692 0.05147 0.06330 0.07606 0.08395 0.09697 0.10467 0.11150 0.11587 0.12223 0.12796 0.13574 0.14084 0.14777 0.14961 0.15454 0.15630 0.16375 0.16618 0.17544 0.18229 0.18677 0.19498 0.19779 0.20072 0.20554 0.21199 0.21721 0.22222 0.22593 0.22925 0.23155 0.23540 0.24195 0.24498 0.25059 0.25537 0.25665 0.26756 0.26955 0.27180 0.28210 0.28650 0.29102 0.29330 0.29672 0.30405 0.31334 0.31851 0.32586 0.33305 0.33672 0.34824 0.35091 0.36773 0.37785 0.39449 0.40917 0.42013 0.43144 0.43398 0.44290 0.45295 0.45654 0.46857 0.47960 0.49198 0.50139 0.50883 0.51213 0.51559 0.53203 0.53935 0.54565 0.55788 0.56582 0.56873 0.57750 0.58676 0.59389 0.59987 0.60097 0.61527 0.62467 0.63179 0.64257 0.64932 0.65520 0.66398 0.67045 0.69356 0.75705 0.92161 0.92769 0.94174 0.95000 0.95865 0.97263 0.97982 0.99177 1.00151 1.01068 1.01499 1.02071 1.02757 1.03292 1.04731 1.05601 1.06090 1.06388 1.06876 1.07407 1.08028 1.08842 1.09503 1.10531 1.12054 1.12211 1.13667 1.15739 1.18282 1.20608 1.22676 1.23790 1.25066 1.27194 1.27714 1.28751 1.29606 1.29967 1.31995 1.32456 1.34464 1.35449 1.35924 1.36182 1.37935 1.38953 1.39454 1.39859 1.41048 1.42594 1.43939 1.44110 1.45198 1.45991 1.48167 1.51056 1.51627 1.52126 1.52952 1.53869 1.54401 1.56150 1.56471 1.57382 1.58104 1.58260 1.60970 1.62538 1.64168 1.64895 1.66059 1.67200 1.68039 1.70145 1.70729 1.72743 1.75983 1.76631 1.77425 1.78437 1.81593 1.83034 1.85141 1.86358 1.89798 1.96794 2.01959 2.02137 2.02512 2.04178 2.04519 2.06521 2.12480 2.17337 2.17984 2.20316 2.21626 2.22897 2.27085 2.27708 2.30076 2.30801 2.32735 2.35184 2.36698 2.37508 2.40636 2.43611 2.45692 2.46486 2.48231 2.52129 2.54596 2.59328 2.64290 2.65306 2.68486 2.69101 2.70088 2.70905 2.71945 2.74148 2.76214 2.77981 2.81990 2.83944 2.87228 2.94389 3.04952 3.06327 3.07819 3.10132 3.10667 3.11076 3.11385 3.12306 3.12687 3.13986 3.14234 3.14488 3.15320 3.15585 3.16846 3.19192 3.22223 3.28727 3.29383 3.30057 3.30912 3.31629 3.32386 3.32705 3.34275 3.35545 3.49645 3.51581 3.65402 3.66174 3.67728 3.68982 3.71672 3.72453 3.75631 3.78587 3.81050 3.81757 3.83176 3.84840 3.86227 3.87575 3.87955 3.88260 3.88983 3.89770 3.89925 3.90936 3.92401 3.92541 3.93281 3.93985 3.96900 3.97123 4.10206 4.23063 4.24490 4.36841 4.65313 4.69817 4.97210 4.98735 4.99809 5.00442 5.00799 5.01847 5.03515 5.10773 5.21780 5.31720 5.38567 5.38826 5.39761 5.40809 5.44137 5.45419 5.49391 5.56533 5.63396 5.64555 5.65449 5.65695 5.66435 5.68346 5.70440 5.72683 5.73210 6.34727 6.39622 6.39866 6.42816 6.52256 6.56833 6.61235 6.64567 6.68522 14.56542 49.87028 49.87940 49.88635 49.89678 49.90978 49.93129 49.93408 49.95763 49.98373 66.84681 66.85553 66.87629 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 0.796005 -0.369273 -0.345806 -0.402711 0.286916 0.341536 0.301911 0.490134 0.266452 0.317064 0.360510 0.436155 0.347824 0.285144 0.437930 0.303435 0.362759 0.355866 0.507347 0.471935 0.307907 0.272878 -0.779346 -0.597700 -0.620438 -0.769961 -0.601231 -0.774929 -0.630462 -0.748072 -0.609783 -0.00000 1.0209 -1.2064 -2.8680 3.2746 -68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357 9.7947 -7.4335 -2.3611 -0.8355 -3.7096 -4.9357 56.2885 -36.8748 -9.1002 10.7892 3.8285 -52.6071 -13.6256 -15.7352 -4.5915 9.3632 -1313.5556 -1504.0484 -883.4688 -118.2274 -35.3493 -1.8858 -8.6189 18.0500 -36.4874 -449.1754 -364.0188 -384.9500 -89.8176 -48.0781 23.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-318 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959072 RMSD=6.047e-09 Dipole=-0.0848057,-1.1152821,-0.6393597 Quadrupole=3.3819896,-6.8210932,3.4391036,-2.8502078,-3.4561754,3.1337594 PG=C01 [X(B1F3H18O9)] 0 0.8101043705 -0.5748007246 1.1672600567 0 1.9929459743 0.2055850059 1.2405932729 0 0.1307878334 -0.2928859437 -0.0308543901 0 1.1822672633 -1.9546314811 1.1478087118 0 0.346063961 -0.3342507625 3.1208708045 0 -1.0239793361 1.2560596645 1.8027725513 0 1.4185300751 -0.2157470349 -3.7105536661 0 -0.8045592054 2.4875700283 0.1321390443 0 -1.74826683 -2.6887342482 1.0802040105 0 -2.265072455 1.3671131129 0.903587537 0 -1.4794406504 -1.4209177239 1.9073287469 0 1.3551504376 -0.9746832069 -2.3472020907 0 1.858809526 1.2125177902 -1.6785661508 0 2.1919335999 1.3763772414 -0.1822121233 0 -2.7766053608 -0.765810212 0.3299944332 0 -4.0100020827 -0.0317186277 -0.2942613391 0 -1.9742142274 0.4661823459 -1.6583504034 0 -0.6321174444 0.4170062132 -2.4768149858 0 0.5943669425 2.4879119866 -0.7985827941 0 -0.8501924903 2.0963878891 -1.4479557662 0 1.527731727 -2.3559485466 -0.5706632054 0 2.6345631211 -2.8229282094 -1.5394257587 0 -0.0975409315 -0.2834982405 2.2686177749 0 -1.5745400136 1.9117283292 1.328262659 0 -2.1897171063 -1.9163720207 1.448729089 0 1.1453537109 -0.1176608685 -2.792872056 0 1.994268676 1.8889462801 -0.985444715 0 -3.0545357902 0.027947543 -0.1954418073 0 -1.4115110078 0.9719140228 -2.2775166718 0 -0.4011491514 2.7494130605 -0.778324787 0 1.7509908646 -2.443597662 -1.5159289811 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:.8101,-.5748,1.1673;1.9929,.2056,1.2406;.1308,-.2929,-.0309;1.1823,-1.9546,1.1478;.3461,-.3343,3.1209;-1.024,1.2561,1.8028;1.4185,-.2157,-3.7106;-.8046,2.4876,.1321;-1.7483,-2.6887,1.0802;-2.2651,1.3671,.9036;-1.4794,-1.4209,1.9073;1.3552,-.9747,-2.3472;1.8588,1.2125,-1.6786;2.1919,1.3764,-.1822;-2.7766,-.7658,.33;-4.01,-.0317,-.2943;-1.9742,.4662,-1.6583;-.6321,.417,-2.4768;.5944,2.4879,-.7986;-.8502,2.0964,-1.448;1.5277,-2.3559,-.5707;2.6346,-2.8229,-1.5394;-.0975,-.2835,2.2686;-1.5745,1.9117,1.3283;-2.1897,-1.9164,1.4487;1.1454,-.1177,-2.7929;1.9943,1.8889,-.9854;-3.0545,.0279,-.1954;-1.4115,.9719,-2.2775;-.4011,2.7494,-.7783;1.751,-2.4436,-1.5159; 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/ CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1130.0007833028 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) -0.0360550396 0.000000 1.418976 0.000000 1.405854 2.309261 0.000000 1.429271 2.309187 2.292652 0.000000 2.022324 2.557164 3.159340 2.686604 0.000000 2.668293 3.243668 2.663627 3.950321 2.478606 0.000000 4.928709 5.002133 3.899284 5.165581 6.916111 6.207160 0.000000 3.613410 3.776528 2.938091 4.971139 4.268387 2.087050 5.197724 0.000000 3.319873 4.732809 3.241201 3.021838 3.754216 4.075303 6.252650 5.346357 0.000000 3.646542 4.426448 3.060870 4.793515 3.824790 1.536613 6.112665 1.995910 4.092454 0.000000 2.550614 3.891981 2.760769 2.818938 2.446630 2.717459 6.435159 4.345462 1.537453 3.065588 0.000000 3.578886 3.830417 2.707282 3.633908 5.597163 5.278140 1.561643 4.774796 4.931154 5.399783 5.131770 0.000000 3.520372 3.090857 2.822632 4.298481 5.264550 4.520187 2.522451 3.463805 5.986784 4.868041 5.562152 2.341921 0.000000 2.745473 1.853301 2.656628 3.726124 4.152570 3.781103 3.947430 3.211314 5.800345 4.587368 5.066560 3.303766 1.541719 0.000000 3.688087 4.951911 2.967626 4.213643 4.210261 3.054297 5.850450 3.809540 2.306064 2.267165 2.144711 4.927719 5.425419 5.434860 0.000000 5.066005 6.200603 4.157371 5.721610 5.543461 3.869400 6.416688 4.099207 3.750244 2.536997 3.630512 5.821392 6.156896 6.360762 1.565201 0.000000 4.101238 4.920381 2.766941 4.868084 5.372647 3.675082 4.023342 2.942780 4.183806 2.731264 4.064482 3.692598 3.905060 4.512674 2.472883 2.500615 0.000000 4.042644 4.555742 2.658702 4.696228 5.731955 4.378634 2.475408 3.335208 4.852195 3.872514 4.828730 2.429575 2.734000 3.763092 3.725059 4.046603 1.572745 0.000000 3.645722 3.365008 2.921840 4.885720 4.836153 3.302053 4.058151 1.680249 5.984600 3.511405 5.186674 3.868666 1.999954 2.041480 4.819113 5.272864 3.379970 2.934174 0.000000 4.090377 4.345902 2.946036 5.222992 5.311611 3.362081 3.951255 1.628437 5.485939 2.839627 4.901564 3.886343 2.858863 3.372692 3.881282 3.980483 1.991296 1.981522 1.631480 0.000000 2.589952 3.171518 2.549328 1.798207 4.371616 5.019067 3.801487 5.421548 3.683514 5.515430 4.007220 2.256938 3.751135 3.810815 4.676221 6.012066 4.627214 3.998455 4.938229 5.123228 0.000000 3.963442 4.160778 3.865979 3.175584 5.757526 6.418206 3.604154 6.543935 5.107804 6.894287 5.547141 2.388600 4.111688 4.435326 6.083355 7.313791 5.663322 4.695431 5.737270 6.029225 1.543258 0.000000 1.456594 2.380372 2.310800 2.384703 0.962131 1.856216 6.168756 3.569767 3.149982 3.047297 1.825897 4.888133 4.652487 3.742118 3.341896 4.683919 4.416447 4.826553 4.191321 4.476970 3.872735 5.330506 0.000000 3.448953 3.955448 3.100914 4.751977 3.456383 0.978866 6.234925 1.534658 4.610420 0.976622 3.383917 5.515750 4.617121 4.093221 3.100115 3.512982 3.342035 4.195351 3.091863 2.875094 5.607413 6.953931 2.807991 0.000000 3.298176 4.694752 3.195249 3.385601 3.424814 3.398325 6.521485 4.800706 0.962929 3.329284 0.979939 5.278443 5.996707 5.718481 1.708742 3.146962 3.921345 4.825004 5.674439 5.127119 4.253304 5.746703 2.777714 3.879086 0.000000 4.000502 4.134216 2.947675 4.347964 5.971443 5.264320 0.962489 4.375509 5.475781 5.243985 5.538945 0.988496 1.876186 3.184812 5.055112 5.729584 3.370418 1.882861 3.327129 3.270018 3.177162 3.332768 5.214496 5.338539 5.687639 0.000000 3.479430 2.790869 3.023937 4.470258 4.951869 4.157466 3.491050 3.072585 6.263277 4.688575 5.602677 3.234692 0.977917 0.973130 5.615991 6.341763 4.269182 3.359866 1.534080 2.889275 4.290552 4.787341 4.436677 4.253252 6.157222 2.830887 0.000000 4.141945 5.250793 3.205668 4.866769 4.763738 3.102302 5.694183 3.349544 3.273220 1.903807 3.000297 5.008061 5.267241 5.416999 0.991655 0.962414 1.870627 3.350245 4.441812 3.272058 5.178892 6.503817 3.861659 2.839136 2.689161 4.940336 5.438552 0.000000 4.381140 4.955268 3.004313 5.198578 5.825609 4.108489 3.387221 2.910678 4.978759 3.317254 4.821119 3.383565 3.333411 4.187924 3.417935 3.419464 0.977633 0.977291 2.917026 1.505886 4.756802 5.596099 4.895908 3.729809 4.778358 2.826716 3.756293 2.815251 0.000000 4.037677 4.034697 3.177617 5.324024 5.027031 3.046323 4.549876 1.029682 5.902737 2.865971 5.076131 4.406229 2.877481 2.994104 4.384970 4.581793 2.908973 2.894536 1.029488 1.037539 5.461540 6.391073 4.309825 2.552699 5.470676 3.830168 2.553689 3.845333 2.535332 0.000000 3.402524 3.830813 3.075072 2.767315 5.284229 5.692249 3.144873 5.793391 4.364035 6.041882 4.816664 1.733613 3.661319 4.070066 5.169287 6.363857 4.729086 3.845200 5.115873 5.232805 0.975220 0.961844 4.733486 6.173933 4.959470 2.721647 4.371674 5.562851 4.716689 5.669491 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:.15,-1.3785,.8067;1.0141,-1.0891,1.8944;.1505,-.3018,-.0974;.6565,-2.527,.1232;-1.2764,-2.2239,1.9644;-1.972,.1011,1.4608;3.1188,1.607,-1.7556;-1.0909,1.9834,1.2697;-1.6999,-2.3774,-1.7627;-2.5791,1.001,.3731;-2.0616,-1.9365,-.3349;2.4658,.2354,-1.3935;2.2642,1.4295,.611;1.7588,.606,1.8123;-2.44,-.2045,-1.5419;-3.263,1.0177,-2.0699;-.9015,1.7281,-1.6558;.6634,1.8557,-1.5639;.5732,2.2019,1.3483;-.2688,2.6122,.0125;1.8828,-1.9163,-1.0416;3.3797,-1.9713,-1.4129;-1.2228,-1.5838,1.2481;-2.2819,1.0162,1.3033;-2.3645,-1.8891,-1.2656;2.4039,1.2111,-1.2472;1.9355,1.5196,1.5276;-2.5106,.7843,-1.5171;-.1729,2.3522,-1.4677;-.3163,2.6249,1.0489;2.5681,-1.4846,-1.5847; 0.4978019 0.4830390 0.3888552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99590724776 -1012.99590725 1 1.009877458121e+03 -4.662319615760e+03 1.509481522128e+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. PT6662.200S Wed Mar 13 19:45:50 2024 -24.64572 -24.64484 -24.64078 -19.17853 -19.15295 -19.15052 -19.14692 -19.13995 -19.13757 -19.13667 -19.13590 -19.13580 -6.85745 -1.20097 -1.15669 -1.15536 -1.08672 -1.04618 -1.04434 -1.03264 -1.03000 -1.02812 -1.02638 -1.01920 -1.01348 -0.58536 -0.58291 -0.57094 -0.56631 -0.56502 -0.55816 -0.55377 -0.55322 -0.54570 -0.54284 -0.52933 -0.50416 -0.49864 -0.45869 -0.44510 -0.43915 -0.43773 -0.43416 -0.41829 -0.41365 -0.41075 -0.40352 -0.39890 -0.39459 -0.38809 -0.38513 -0.37134 -0.36490 -0.35204 -0.34790 -0.34007 -0.33662 -0.33614 -0.33515 -0.33410 -0.33116 -0.02032 -0.00132 0.01158 0.01755 0.03692 0.05147 0.06330 0.07606 0.08395 0.09697 0.10467 0.11150 0.11587 0.12223 0.12796 0.13574 0.14084 0.14777 0.14961 0.15454 0.15630 0.16375 0.16618 0.17544 0.18229 0.18677 0.19498 0.19779 0.20072 0.20554 0.21199 0.21721 0.22222 0.22593 0.22925 0.23155 0.23540 0.24195 0.24498 0.25059 0.25537 0.25665 0.26756 0.26955 0.27180 0.28210 0.28650 0.29102 0.29330 0.29672 0.30405 0.31334 0.31851 0.32586 0.33305 0.33672 0.34824 0.35091 0.36773 0.37785 0.39449 0.40917 0.42013 0.43144 0.43398 0.44290 0.45295 0.45654 0.46857 0.47960 0.49198 0.50139 0.50883 0.51213 0.51559 0.53203 0.53935 0.54565 0.55788 0.56582 0.56873 0.57750 0.58676 0.59389 0.59987 0.60097 0.61527 0.62467 0.63179 0.64257 0.64932 0.65520 0.66398 0.67045 0.69356 0.75705 0.92161 0.92769 0.94174 0.95000 0.95865 0.97263 0.97982 0.99177 1.00151 1.01068 1.01499 1.02071 1.02757 1.03292 1.04731 1.05601 1.06090 1.06388 1.06876 1.07407 1.08028 1.08842 1.09503 1.10531 1.12054 1.12211 1.13667 1.15739 1.18282 1.20608 1.22676 1.23790 1.25066 1.27194 1.27714 1.28751 1.29606 1.29967 1.31995 1.32456 1.34464 1.35449 1.35924 1.36182 1.37935 1.38953 1.39454 1.39859 1.41048 1.42594 1.43939 1.44110 1.45198 1.45991 1.48167 1.51056 1.51627 1.52126 1.52952 1.53869 1.54401 1.56150 1.56471 1.57382 1.58104 1.58260 1.60970 1.62538 1.64168 1.64895 1.66059 1.67200 1.68039 1.70145 1.70729 1.72743 1.75983 1.76631 1.77425 1.78437 1.81593 1.83034 1.85141 1.86358 1.89798 1.96794 2.01959 2.02137 2.02512 2.04178 2.04519 2.06521 2.12480 2.17337 2.17984 2.20316 2.21626 2.22897 2.27085 2.27708 2.30076 2.30801 2.32735 2.35184 2.36698 2.37508 2.40636 2.43611 2.45692 2.46486 2.48231 2.52129 2.54596 2.59328 2.64290 2.65306 2.68486 2.69101 2.70088 2.70905 2.71945 2.74148 2.76214 2.77981 2.81990 2.83944 2.87228 2.94389 3.04952 3.06327 3.07819 3.10132 3.10667 3.11076 3.11385 3.12306 3.12687 3.13986 3.14234 3.14488 3.15320 3.15585 3.16846 3.19192 3.22223 3.28727 3.29383 3.30057 3.30912 3.31629 3.32386 3.32705 3.34275 3.35545 3.49645 3.51581 3.65402 3.66174 3.67728 3.68982 3.71672 3.72453 3.75631 3.78587 3.81050 3.81757 3.83176 3.84840 3.86227 3.87575 3.87955 3.88260 3.88983 3.89770 3.89925 3.90936 3.92401 3.92541 3.93281 3.93985 3.96900 3.97123 4.10206 4.23063 4.24490 4.36841 4.65313 4.69817 4.97210 4.98735 4.99809 5.00442 5.00799 5.01847 5.03515 5.10773 5.21780 5.31720 5.38567 5.38826 5.39761 5.40809 5.44137 5.45419 5.49391 5.56533 5.63396 5.64555 5.65449 5.65695 5.66435 5.68346 5.70440 5.72683 5.73210 6.34727 6.39622 6.39866 6.42816 6.52256 6.56833 6.61235 6.64567 6.68522 14.56542 49.87028 49.87940 49.88635 49.89678 49.90978 49.93129 49.93408 49.95763 49.98373 66.84681 66.85553 66.87629 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 0.796005 -0.369273 -0.345806 -0.402711 0.286916 0.341536 0.301911 0.490134 0.266452 0.317064 0.360510 0.436155 0.347824 0.285144 0.437930 0.303435 0.362759 0.355866 0.507347 0.471935 0.307907 0.272878 -0.779346 -0.597700 -0.620438 -0.769961 -0.601231 -0.774929 -0.630462 -0.748072 -0.609783 -0.00000 1.0209 -1.2064 -2.8680 3.2746 -68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357 9.7947 -7.4335 -2.3611 -0.8355 -3.7096 -4.9357 56.2885 -36.8748 -9.1002 10.7892 3.8285 -52.6071 -13.6256 -15.7352 -4.5915 9.3632 -1313.5556 -1504.0484 -883.4688 -118.2274 -35.3493 -1.8858 -8.6189 18.0500 -36.4874 -449.1754 -364.0188 -384.9500 -89.8176 -48.0781 23.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-318 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959072 RMSD=6.047e-09 Dipole=-0.0848057,-1.1152821,-0.6393597 Quadrupole=3.3819896,-6.8210932,3.4391036,-2.8502078,-3.4561754,3.1337594 PG=C01 [X(B1F3H18O9)] 0 0.8101043705 -0.5748007246 1.1672600567 0 1.9929459743 0.2055850059 1.2405932729 0 0.1307878334 -0.2928859437 -0.0308543901 0 1.1822672633 -1.9546314811 1.1478087118 0 0.346063961 -0.3342507625 3.1208708045 0 -1.0239793361 1.2560596645 1.8027725513 0 1.4185300751 -0.2157470349 -3.7105536661 0 -0.8045592054 2.4875700283 0.1321390443 0 -1.74826683 -2.6887342482 1.0802040105 0 -2.265072455 1.3671131129 0.903587537 0 -1.4794406504 -1.4209177239 1.9073287469 0 1.3551504376 -0.9746832069 -2.3472020907 0 1.858809526 1.2125177902 -1.6785661508 0 2.1919335999 1.3763772414 -0.1822121233 0 -2.7766053608 -0.765810212 0.3299944332 0 -4.0100020827 -0.0317186277 -0.2942613391 0 -1.9742142274 0.4661823459 -1.6583504034 0 -0.6321174444 0.4170062132 -2.4768149858 0 0.5943669425 2.4879119866 -0.7985827941 0 -0.8501924903 2.0963878891 -1.4479557662 0 1.527731727 -2.3559485466 -0.5706632054 0 2.6345631211 -2.8229282094 -1.5394257587 0 -0.0975409315 -0.2834982405 2.2686177749 0 -1.5745400136 1.9117283292 1.328262659 0 -2.1897171063 -1.9163720207 1.448729089 0 1.1453537109 -0.1176608685 -2.792872056 0 1.994268676 1.8889462801 -0.985444715 0 -3.0545357902 0.027947543 -0.1954418073 0 -1.4115110078 0.9719140228 -2.2775166718 0 -0.4011491514 2.7494130605 -0.778324787 0 1.7509908646 -2.443597662 -1.5159289811 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:.8101,-.5748,1.1673;1.9929,.2056,1.2406;.1308,-.2929,-.0309;1.1823,-1.9546,1.1478;.3461,-.3343,3.1209;-1.024,1.2561,1.8028;1.4185,-.2157,-3.7106;-.8046,2.4876,.1321;-1.7483,-2.6887,1.0802;-2.2651,1.3671,.9036;-1.4794,-1.4209,1.9073;1.3552,-.9747,-2.3472;1.8588,1.2125,-1.6786;2.1919,1.3764,-.1822;-2.7766,-.7658,.33;-4.01,-.0317,-.2943;-1.9742,.4662,-1.6583;-.6321,.417,-2.4768;.5944,2.4879,-.7986;-.8502,2.0964,-1.448;1.5277,-2.3559,-.5707;2.6346,-2.8229,-1.5394;-.0975,-.2835,2.2686;-1.5745,1.9117,1.3283;-2.1897,-1.9164,1.4487;1.1454,-.1177,-2.7929;1.9943,1.8889,-.9854;-3.0545,.0279,-.1954;-1.4115,.9719,-2.2775;-.4011,2.7494,-.7783;1.751,-2.4436,-1.5159; 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/ CONF105 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 1130.0007833028 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) -0.0360550396 0.000000 1.418976 0.000000 1.405854 2.309261 0.000000 1.429271 2.309187 2.292652 0.000000 2.022324 2.557164 3.159340 2.686604 0.000000 2.668293 3.243668 2.663627 3.950321 2.478606 0.000000 4.928709 5.002133 3.899284 5.165581 6.916111 6.207160 0.000000 3.613410 3.776528 2.938091 4.971139 4.268387 2.087050 5.197724 0.000000 3.319873 4.732809 3.241201 3.021838 3.754216 4.075303 6.252650 5.346357 0.000000 3.646542 4.426448 3.060870 4.793515 3.824790 1.536613 6.112665 1.995910 4.092454 0.000000 2.550614 3.891981 2.760769 2.818938 2.446630 2.717459 6.435159 4.345462 1.537453 3.065588 0.000000 3.578886 3.830417 2.707282 3.633908 5.597163 5.278140 1.561643 4.774796 4.931154 5.399783 5.131770 0.000000 3.520372 3.090857 2.822632 4.298481 5.264550 4.520187 2.522451 3.463805 5.986784 4.868041 5.562152 2.341921 0.000000 2.745473 1.853301 2.656628 3.726124 4.152570 3.781103 3.947430 3.211314 5.800345 4.587368 5.066560 3.303766 1.541719 0.000000 3.688087 4.951911 2.967626 4.213643 4.210261 3.054297 5.850450 3.809540 2.306064 2.267165 2.144711 4.927719 5.425419 5.434860 0.000000 5.066005 6.200603 4.157371 5.721610 5.543461 3.869400 6.416688 4.099207 3.750244 2.536997 3.630512 5.821392 6.156896 6.360762 1.565201 0.000000 4.101238 4.920381 2.766941 4.868084 5.372647 3.675082 4.023342 2.942780 4.183806 2.731264 4.064482 3.692598 3.905060 4.512674 2.472883 2.500615 0.000000 4.042644 4.555742 2.658702 4.696228 5.731955 4.378634 2.475408 3.335208 4.852195 3.872514 4.828730 2.429575 2.734000 3.763092 3.725059 4.046603 1.572745 0.000000 3.645722 3.365008 2.921840 4.885720 4.836153 3.302053 4.058151 1.680249 5.984600 3.511405 5.186674 3.868666 1.999954 2.041480 4.819113 5.272864 3.379970 2.934174 0.000000 4.090377 4.345902 2.946036 5.222992 5.311611 3.362081 3.951255 1.628437 5.485939 2.839627 4.901564 3.886343 2.858863 3.372692 3.881282 3.980483 1.991296 1.981522 1.631480 0.000000 2.589952 3.171518 2.549328 1.798207 4.371616 5.019067 3.801487 5.421548 3.683514 5.515430 4.007220 2.256938 3.751135 3.810815 4.676221 6.012066 4.627214 3.998455 4.938229 5.123228 0.000000 3.963442 4.160778 3.865979 3.175584 5.757526 6.418206 3.604154 6.543935 5.107804 6.894287 5.547141 2.388600 4.111688 4.435326 6.083355 7.313791 5.663322 4.695431 5.737270 6.029225 1.543258 0.000000 1.456594 2.380372 2.310800 2.384703 0.962131 1.856216 6.168756 3.569767 3.149982 3.047297 1.825897 4.888133 4.652487 3.742118 3.341896 4.683919 4.416447 4.826553 4.191321 4.476970 3.872735 5.330506 0.000000 3.448953 3.955448 3.100914 4.751977 3.456383 0.978866 6.234925 1.534658 4.610420 0.976622 3.383917 5.515750 4.617121 4.093221 3.100115 3.512982 3.342035 4.195351 3.091863 2.875094 5.607413 6.953931 2.807991 0.000000 3.298176 4.694752 3.195249 3.385601 3.424814 3.398325 6.521485 4.800706 0.962929 3.329284 0.979939 5.278443 5.996707 5.718481 1.708742 3.146962 3.921345 4.825004 5.674439 5.127119 4.253304 5.746703 2.777714 3.879086 0.000000 4.000502 4.134216 2.947675 4.347964 5.971443 5.264320 0.962489 4.375509 5.475781 5.243985 5.538945 0.988496 1.876186 3.184812 5.055112 5.729584 3.370418 1.882861 3.327129 3.270018 3.177162 3.332768 5.214496 5.338539 5.687639 0.000000 3.479430 2.790869 3.023937 4.470258 4.951869 4.157466 3.491050 3.072585 6.263277 4.688575 5.602677 3.234692 0.977917 0.973130 5.615991 6.341763 4.269182 3.359866 1.534080 2.889275 4.290552 4.787341 4.436677 4.253252 6.157222 2.830887 0.000000 4.141945 5.250793 3.205668 4.866769 4.763738 3.102302 5.694183 3.349544 3.273220 1.903807 3.000297 5.008061 5.267241 5.416999 0.991655 0.962414 1.870627 3.350245 4.441812 3.272058 5.178892 6.503817 3.861659 2.839136 2.689161 4.940336 5.438552 0.000000 4.381140 4.955268 3.004313 5.198578 5.825609 4.108489 3.387221 2.910678 4.978759 3.317254 4.821119 3.383565 3.333411 4.187924 3.417935 3.419464 0.977633 0.977291 2.917026 1.505886 4.756802 5.596099 4.895908 3.729809 4.778358 2.826716 3.756293 2.815251 0.000000 4.037677 4.034697 3.177617 5.324024 5.027031 3.046323 4.549876 1.029682 5.902737 2.865971 5.076131 4.406229 2.877481 2.994104 4.384970 4.581793 2.908973 2.894536 1.029488 1.037539 5.461540 6.391073 4.309825 2.552699 5.470676 3.830168 2.553689 3.845333 2.535332 0.000000 3.402524 3.830813 3.075072 2.767315 5.284229 5.692249 3.144873 5.793391 4.364035 6.041882 4.816664 1.733613 3.661319 4.070066 5.169287 6.363857 4.729086 3.845200 5.115873 5.232805 0.975220 0.961844 4.733486 6.173933 4.959470 2.721647 4.371674 5.562851 4.716689 5.669491 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:.15,-1.3785,.8067;1.0141,-1.0891,1.8944;.1505,-.3018,-.0974;.6565,-2.527,.1232;-1.2764,-2.2239,1.9644;-1.972,.1011,1.4608;3.1188,1.607,-1.7556;-1.0909,1.9834,1.2697;-1.6999,-2.3774,-1.7627;-2.5791,1.001,.3731;-2.0616,-1.9365,-.3349;2.4658,.2354,-1.3935;2.2642,1.4295,.611;1.7588,.606,1.8123;-2.44,-.2045,-1.5419;-3.263,1.0177,-2.0699;-.9015,1.7281,-1.6558;.6634,1.8557,-1.5639;.5732,2.2019,1.3483;-.2688,2.6122,.0125;1.8828,-1.9163,-1.0416;3.3797,-1.9713,-1.4129;-1.2228,-1.5838,1.2481;-2.2819,1.0162,1.3033;-2.3645,-1.8891,-1.2656;2.4039,1.2111,-1.2472;1.9355,1.5196,1.5276;-2.5106,.7843,-1.5171;-.1729,2.3522,-1.4677;-.3163,2.6249,1.0489;2.5681,-1.4846,-1.5847; 0.4978019 0.4830390 0.3888552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.29D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00312992206 -1013.04545284316 -0.042322921104 -1013.04566368815 -0.000210844982 -1013.04599017235 -0.000326484199 -1013.04600642887 -0.000016256527 -1013.04600792647 -0.000001497595 -1013.04600805061 -0.000000124146 -1013.04600806898 -0.000000018365 -1013.04600806905 -0.000000000074 -1013.04600806903 0.000000000018 -1013.04600807 10 1.009730067595e+03 -4.662603538904e+03 1.509862734977e+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. PT5773.900S Wed Mar 13 19:57:55 2024 -24.64168 -24.64082 -24.63549 -19.17756 -19.15107 -19.14890 -19.14445 -19.13834 -19.13647 -19.13630 -19.13501 -19.13195 -6.84492 -1.19447 -1.15140 -1.14938 -1.08464 -1.04331 -1.04179 -1.02942 -1.02734 -1.02541 -1.02383 -1.01662 -1.00993 -0.58299 -0.57767 -0.56914 -0.56326 -0.56235 -0.55452 -0.55215 -0.54994 -0.54297 -0.54050 -0.52457 -0.49903 -0.49315 -0.45707 -0.44342 -0.43846 -0.43500 -0.43138 -0.41705 -0.41107 -0.40965 -0.40207 -0.39661 -0.39334 -0.38543 -0.38202 -0.36808 -0.36206 -0.35067 -0.34688 -0.33848 -0.33591 -0.33562 -0.33441 -0.33368 -0.32937 -0.01967 -0.00085 0.01152 0.01776 0.03648 0.05049 0.06225 0.07439 0.08287 0.09557 0.10418 0.11082 0.11491 0.12004 0.12642 0.13426 0.13853 0.14690 0.14834 0.15326 0.15461 0.16136 0.16482 0.17268 0.18102 0.18291 0.19146 0.19341 0.19741 0.19850 0.20404 0.21364 0.21911 0.22229 0.22586 0.22951 0.23258 0.23707 0.24266 0.24595 0.24938 0.25302 0.26283 0.26415 0.26593 0.27524 0.28184 0.28401 0.28906 0.29326 0.29811 0.29999 0.30668 0.31831 0.32283 0.32571 0.34045 0.34397 0.36000 0.36793 0.37886 0.38792 0.39260 0.40636 0.41362 0.42168 0.42462 0.42881 0.43570 0.44409 0.45493 0.46929 0.48032 0.48150 0.48602 0.49564 0.50013 0.50452 0.51403 0.51796 0.52048 0.53033 0.53824 0.54494 0.54835 0.55582 0.55724 0.56215 0.56874 0.57795 0.58056 0.58731 0.59576 0.61310 0.61513 0.62377 0.62939 0.63952 0.64806 0.65548 0.67284 0.68089 0.68344 0.69282 0.69579 0.71262 0.71936 0.73394 0.75228 0.75654 0.76256 0.76923 0.78238 0.79235 0.80269 0.82120 0.82531 0.83813 0.84054 0.85772 0.86524 0.87314 0.88269 0.89005 0.90615 0.90793 0.92122 0.92596 0.92739 0.93284 0.94711 0.95431 0.95820 0.96265 0.96622 0.96907 0.97284 0.97978 0.98393 0.99144 0.99989 1.00314 1.00893 1.01490 1.02473 1.03295 1.04226 1.04426 1.05516 1.05773 1.06424 1.06605 1.07477 1.07739 1.08359 1.09579 1.10106 1.10935 1.11601 1.12378 1.13157 1.14033 1.14686 1.15324 1.15932 1.16791 1.17994 1.18508 1.19341 1.19803 1.21452 1.21736 1.22845 1.23030 1.23609 1.24301 1.26491 1.27969 1.28886 1.29762 1.30792 1.31671 1.31838 1.32836 1.33014 1.33688 1.34080 1.35296 1.35987 1.36860 1.36941 1.37815 1.38400 1.39328 1.39713 1.41680 1.42505 1.43356 1.44458 1.45184 1.45690 1.46187 1.46940 1.47923 1.49525 1.50103 1.51978 1.52233 1.53331 1.54182 1.55267 1.56757 1.57464 1.58031 1.59223 1.59911 1.60340 1.60569 1.61555 1.62732 1.64497 1.65749 1.66681 1.68747 1.69126 1.71256 1.72455 1.73525 1.74369 1.74846 1.76063 1.78509 1.79137 1.80135 1.80511 1.83895 1.84130 1.85986 1.87250 1.88152 1.88854 1.90513 1.93237 1.96294 1.99477 2.00405 2.01344 2.03921 2.06236 2.07008 2.07972 2.09648 2.10957 2.14608 2.16376 2.19358 2.19901 2.20938 2.22773 2.23722 2.26344 2.27798 2.29808 2.33124 2.36313 2.37914 2.38355 2.40088 2.54373 2.55990 2.60498 2.68715 2.71111 2.72442 2.73798 2.74531 2.75489 2.76441 2.77668 2.78784 2.80869 2.81776 2.81923 2.84143 2.87021 2.89073 2.90402 2.91403 2.94629 2.96411 2.98181 3.01310 3.03543 3.07868 3.12281 3.14708 3.15320 3.19146 3.19843 3.20977 3.21385 3.24070 3.26080 3.27673 3.29494 3.30371 3.32221 3.32616 3.34442 3.35993 3.36824 3.37944 3.39456 3.40025 3.41310 3.41906 3.42791 3.44184 3.45145 3.46013 3.46866 3.47188 3.48456 3.49552 3.49631 3.50066 3.50508 3.51304 3.52905 3.53804 3.54293 3.55104 3.56862 3.58681 3.59835 3.60901 3.61294 3.64271 3.69211 3.74763 3.78917 3.80434 3.82785 3.86169 3.87170 3.88564 3.93414 3.96153 3.98248 4.00235 4.01313 4.03649 4.03842 4.06065 4.07516 4.10221 4.11841 4.13903 4.14207 4.16338 4.17073 4.18511 4.19664 4.22007 4.23420 4.24333 4.28088 4.30172 4.31037 4.33839 4.34184 4.34732 4.35058 4.35742 4.38531 4.39640 4.43078 4.62048 4.63025 4.63728 4.64572 4.65125 4.67249 4.68703 4.69581 4.71243 4.71485 4.73054 4.74725 4.74912 4.75571 4.77930 4.79938 4.80795 4.82750 4.83656 4.84947 4.86357 4.87130 4.87522 4.89608 4.89975 4.91091 4.93662 4.94345 4.96642 4.97567 4.98565 5.01091 5.02592 5.03931 5.05946 5.07790 5.08241 5.09455 5.10497 5.11782 5.13558 5.14558 5.14761 5.15365 5.17210 5.18018 5.18683 5.19213 5.22236 5.24384 5.25245 5.26202 5.26582 5.27832 5.28262 5.29312 5.30398 5.31559 5.32450 5.33187 5.34038 5.36245 5.37995 5.38271 5.39570 5.39769 5.39957 5.40907 5.42555 5.42970 5.44020 5.44159 5.44852 5.45481 5.46799 5.48324 5.50594 5.51739 5.53014 5.54178 5.55062 5.55416 5.56981 5.57094 5.58063 5.59127 5.59402 5.60167 5.60844 5.62244 5.63168 5.65091 5.68579 5.68976 5.70928 5.71446 5.74850 5.75339 5.76007 5.77523 5.79018 5.81417 5.82767 5.84415 5.88230 5.88915 5.91980 5.92881 5.97387 6.14377 6.45996 6.49970 6.54883 6.57374 6.59611 6.65728 6.66004 6.66357 6.67322 6.69781 6.70609 6.71711 6.72486 6.74479 6.75499 6.81531 6.83658 6.87312 6.88937 6.93617 6.94574 6.95583 6.96302 6.97476 6.99675 7.00197 7.00609 7.01802 7.02613 7.04459 7.04948 7.06252 7.08355 7.09486 7.11933 7.13458 7.15562 7.16410 7.17289 7.25612 7.34883 7.38524 7.41092 7.46377 7.50742 7.67570 8.05627 8.10021 14.35557 14.36240 14.37063 14.37513 14.38181 14.39578 14.39697 14.40540 14.41034 14.41640 14.42041 14.42318 14.42440 14.42923 14.43304 14.43876 14.44236 14.45266 14.46483 14.46939 14.47538 14.48085 14.48650 14.49705 14.49934 14.51450 14.60353 14.64769 14.65995 14.66097 14.66666 14.67998 14.68813 14.69134 14.71793 14.83794 14.86889 14.98343 15.04103 15.04770 15.05331 15.06876 15.07024 15.07106 15.07705 16.06696 19.36126 19.37238 19.38691 19.39074 19.40428 19.41434 19.45757 19.46959 19.49715 19.50677 19.52463 19.53541 19.60966 19.64656 19.70173 50.00161 50.00462 50.01935 50.02471 50.03804 50.05962 50.07201 50.10040 50.17271 67.00102 67.08532 67.09737 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 1.183003 -0.460327 -0.262848 -0.531966 0.242828 0.366210 0.268050 0.556474 0.245322 0.321912 0.384231 0.472799 0.356647 0.273521 0.488826 0.262816 0.371744 0.374279 0.565370 0.573842 0.332413 0.236666 -0.948243 -0.677627 -0.654150 -0.734250 -0.651240 -0.745601 -0.730708 -0.860538 -0.619454 -0.00000 0.8861 -0.8678 -2.7663 3.0316 -67.8517 -84.0679 -79.4687 -0.6803 -3.6249 -4.6017 9.2777 -6.9385 -2.3393 -0.6803 -3.6249 -4.6017 53.6307 -32.5756 -8.2486 10.1676 4.4499 -51.2833 -13.1063 -14.6605 -4.0342 9.0134 -1310.9648 -1487.9739 -878.3930 -113.5376 -33.6553 -1.3268 -8.5101 17.0686 -33.8899 -445.9811 -359.6200 -379.2553 -85.3219 -45.6922 23.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-318 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF105 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0460081 RMSD=2.702e-09 Dipole=-0.1417708,-0.9801057,-0.6647413 Quadrupole=3.0791523,-6.3949674,3.3158151,-2.7043546,-3.3645604,2.9174633 PG=C01 [X(B1F3H18O9)] 0 0.8101043705 -0.5748007246 1.1672600567 0 1.9929459743 0.2055850059 1.2405932729 0 0.1307878334 -0.2928859437 -0.0308543901 0 1.1822672633 -1.9546314811 1.1478087118 0 0.346063961 -0.3342507625 3.1208708045 0 -1.0239793361 1.2560596645 1.8027725513 0 1.4185300751 -0.2157470349 -3.7105536661 0 -0.8045592054 2.4875700283 0.1321390443 0 -1.74826683 -2.6887342482 1.0802040105 0 -2.265072455 1.3671131129 0.903587537 0 -1.4794406504 -1.4209177239 1.9073287469 0 1.3551504376 -0.9746832069 -2.3472020907 0 1.858809526 1.2125177902 -1.6785661508 0 2.1919335999 1.3763772414 -0.1822121233 0 -2.7766053608 -0.765810212 0.3299944332 0 -4.0100020827 -0.0317186277 -0.2942613391 0 -1.9742142274 0.4661823459 -1.6583504034 0 -0.6321174444 0.4170062132 -2.4768149858 0 0.5943669425 2.4879119866 -0.7985827941 0 -0.8501924903 2.0963878891 -1.4479557662 0 1.527731727 -2.3559485466 -0.5706632054 0 2.6345631211 -2.8229282094 -1.5394257587 0 -0.0975409315 -0.2834982405 2.2686177749 0 -1.5745400136 1.9117283292 1.328262659 0 -2.1897171063 -1.9163720207 1.448729089 0 1.1453537109 -0.1176608685 -2.792872056 0 1.994268676 1.8889462801 -0.985444715 0 -3.0545357902 0.027947543 -0.1954418073 0 -1.4115110078 0.9719140228 -2.2775166718 0 -0.4011491514 2.7494130605 -0.778324787 0 1.7509908646 -2.443597662 -1.5159289811