Gaussian 16 GINC-BELVIS23 LAMSABHI Optimization acidity/ CONF85 water EM64L-G16RevC.01 2-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt 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 0 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.109,-1.0619,-.6172;-1.2126,-.4279,-1.2781;-.3252,-2.4748,-.719;1.0755,-.7459,-1.3451;.0425,-.6365,.7404;-.67,-.977,1.3281;1.2851,2.5248,1.1762;-.3091,1.1114,1.0134;-3.6546,1.3852,1.6799;1.8797,1.9602,-1.6876;1.6956,1.008,-1.6319;.9566,-3.6783,-2.9343;.5163,-3.2649,-2.1733;2.0926,2.2112,-.7621;1.6244,-3.0342,-3.1992;-.5635,2.0528,1.146;-.7703,2.3518,.2369;2.2525,2.5096,1.0389;2.4962,1.5904,1.2795;-2.9518,1.2839,2.3343;-2.1476,1.6499,1.9012;-2.0178,-1.3201,2.4279;-2.4488,-.4351,2.4057;-2.6422,-1.9182,1.9983;-.8988,2.3941,-1.6533;-1.1416,1.4539,-1.653;.0781,2.3695,-1.7439;2.6161,-.2122,1.6259;1.7066,-.4422,1.3303;3.1966,-.6461,.9885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229498/Gau-6849.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229498/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF85 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 10 10 10 12 12 14 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 26 13 11 6 8 29 22 16 18 16 20 11 14 27 13 15 18 17 21 25 19 28 21 23 23 24 26 27 29 30 1.4342 1.433 1.4258 1.4307 1.9201 1.8567 1.8823 0.9844 1.8037 1.7762 1.7731 1.9081 0.9773 0.9842 0.9656 0.9714 0.9823 1.8483 0.9716 0.9648 1.8326 0.9791 1.8006 1.895 0.981 1.8394 0.9839 1.7926 0.9846 0.9654 0.9711 0.9814 0.9836 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 1 1 6 6 8 16 11 11 14 13 7 7 7 8 8 17 16 7 7 14 9 9 21 6 6 23 17 17 26 2 19 19 29 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 10 10 10 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 26 13 11 6 8 29 8 29 29 18 14 27 27 15 8 17 21 17 21 21 25 14 19 19 21 23 23 23 24 24 26 27 27 25 29 30 30 106.6814 107.8186 112.7864 107.917 112.124 109.3038 119.656 114.0047 123.9196 112.7695 114.2797 116.5411 95.9561 121.1736 91.5114 162.368 103.7396 91.9553 100.5696 104.1674 89.3283 98.2648 154.2913 102.8038 94.0071 105.7867 161.3168 93.1059 103.0619 96.3229 104.9268 109.38 98.3356 98.3263 109.6001 105.2892 89.7131 91.3779 102.9835 163.384 96.4519 110.8155 104.6236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 4 3 10 18 16 20 10 5 5 5 4 3 10 18 16 20 10 5 6 8 11 13 14 19 21 23 27 29 6 8 11 13 14 19 21 23 27 29 22 16 10 12 18 28 20 22 25 28 22 16 10 12 18 28 20 22 25 28 21 9 8 10 1 2 3 2 1 7 21 9 8 10 1 2 3 2 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4899 170.5123 180.0001 171.1368 169.2586 172.3195 176.176 167.0222 172.7473 181.2573 181.6317 183.5298 180.0 183.3069 183.5124 174.5324 171.0484 176.8411 181.4651 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 D77 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 6 6 6 29 29 29 1 1 8 8 29 29 1 1 6 6 8 8 18 18 18 16 16 11 11 27 27 11 11 14 14 7 8 21 7 7 8 8 17 17 16 16 7 7 14 14 9 9 21 21 17 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 25 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 26 12 10 10 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 18 18 18 18 18 18 25 25 25 25 17 17 17 20 20 20 20 20 20 25 25 28 28 28 28 22 22 22 22 26 26 26 26 26 13 13 13 11 11 11 6 8 29 6 8 29 6 8 29 25 15 14 27 7 17 21 7 17 21 7 17 21 23 24 23 24 23 24 19 30 19 30 19 30 8 17 21 14 19 7 19 7 19 17 26 17 26 25 25 25 9 23 9 23 9 23 26 27 29 30 29 30 6 24 6 24 2 2 -168.5997 -52.9 67.8739 93.8725 -21.7612 -142.1911 59.6307 174.516 -63.3004 70.859 -37.3688 -142.2996 -49.5971 -157.8248 97.2443 -169.2189 82.5533 -22.3775 -16.4401 17.9452 66.2118 -33.8833 -101.2772 -2.4581 104.1503 141.0834 -120.0975 -13.4891 19.4247 118.2438 -135.1478 -100.2873 8.3885 16.8526 125.5284 108.6985 -142.6257 95.9506 -16.3214 -117.4403 130.2878 -20.9523 -133.2242 23.1536 -79.6877 121.0134 50.5908 -46.6368 -79.389 23.7663 13.6984 116.8536 86.0687 -3.3143 -17.5129 -106.8959 79.0558 -12.1397 -110.1137 168.0922 -80.6659 -101.6774 9.5645 2.0396 113.2815 41.898 -61.0824 28.2207 135.1145 -65.299 41.5948 95.7474 -16.4944 -12.5137 -124.7555 -42.9502 48.3978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1052.8830946429 30 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= 388 RedAO= T EigKep= 1.45D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00120 0.00200 0.00260 0.00389 0.00432 0.00525 0.00624 0.00747 0.00801 0.00995 0.01144 0.01208 0.01305 0.01444 0.01606 0.01701 0.01788 0.02175 0.02215 0.02776 0.02923 0.03131 0.03489 0.03726 0.04044 0.04219 0.04433 0.04530 0.04750 0.04780 0.04904 0.05019 0.05249 0.05325 0.05411 0.05424 0.05621 0.05809 0.05858 0.06050 0.06091 0.06238 0.06465 0.06537 0.06701 0.06948 0.07071 0.07292 0.07730 0.08136 0.08262 0.08597 0.08862 0.09451 0.10543 0.11982 0.12642 0.13073 0.13911 0.14842 0.15965 0.17949 0.31307 0.36828 0.38422 0.39162 0.40296 0.44980 0.45958 0.46783 0.47638 0.48468 0.49180 0.49467 0.50153 0.50588 0.50865 0.52161 0.53065 0.54328 0.54353 0.54452 0.54809 -3.19521885e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D77 2.70923 2.70935 2.69573 2.70127 3.63439 3.49312 3.55532 1.86005 3.41056 3.36373 3.35692 3.58284 1.84754 1.85941 1.82387 1.83556 1.85593 3.50725 1.83601 1.82317 3.46762 1.85118 3.37692 3.55368 1.85272 3.49127 1.86056 3.39470 1.86004 1.82401 1.83529 1.85402 1.85771 1.82376 1.86207 1.88106 1.96967 1.88184 1.95832 1.90723 2.09200 2.01906 2.17100 1.97151 1.99294 2.03431 1.66447 2.12873 1.58133 2.83919 1.80975 1.60669 1.74556 1.81727 1.57396 1.72388 2.60383 1.79378 1.66554 1.90903 2.82029 1.61743 1.79643 1.68505 1.83451 1.91531 1.71295 1.72975 1.89311 1.83537 1.57412 1.60276 1.79846 2.83967 1.68440 1.90902 1.82685 2.98462 3.08837 2.97154 3.15501 2.99205 2.94380 3.00231 3.07521 2.91437 3.02780 3.16619 3.17926 3.20581 3.12355 3.19314 3.20871 3.02007 3.00114 3.07821 3.15972 -2.94187 -0.92475 1.18278 1.70188 -0.31471 -2.41575 1.03349 3.03755 -1.11275 1.21530 -0.66190 -2.47239 -0.88909 -2.76629 1.70641 -2.97535 1.43063 -0.37986 -0.28333 0.22452 1.15607 -0.58082 -1.75499 -0.01878 1.91339 2.47660 -2.07038 -0.13821 0.34230 2.07850 -2.27251 -1.85394 0.04106 0.18542 2.08042 1.76338 -2.62481 1.66124 -0.27494 -2.03552 2.31149 -0.37096 -2.30714 0.39011 -1.40685 2.15207 0.89672 -0.80224 -1.38216 0.41552 0.24356 2.04124 1.49595 -0.07248 -0.31137 -1.87981 1.34662 -0.26245 -2.01687 2.76625 -1.56757 -1.88297 0.06639 -0.05741 1.89195 0.77271 -1.02598 0.49583 2.35747 -1.12827 0.73336 1.80012 -0.14219 -0.09567 -2.03798 -0.74430 0.86008 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00084 -0.00041 0.00011 0.00112 -0.00129 0.00230 0.00011 -0.00046 -0.00126 0.00083 0.00047 0.00023 -0.00031 -0.00012 0.00033 -0.00041 -0.00071 0.00006 -0.00005 -0.00052 -0.00018 -0.00009 0.00047 0.00029 -0.00030 0.00003 0.00067 0.00006 -0.00176 0.00257 0.00017 0.00127 0.00055 0.00016 -0.00033 -0.00072 0.00008 -0.00047 0.00036 0.00106 0.00043 -0.00127 0.00050 -0.00011 0.00012 -0.00015 0.00013 0.00038 0.00051 0.00362 0.00347 0.00324 -0.00175 -0.00180 -0.00173 -0.00040 0.00051 0.00162 0.00005 0.00096 0.00207 -0.00027 0.00064 0.00176 -0.00051 -0.00274 0.00057 0.00098 0.00051 -0.00057 -0.00194 0.00131 0.00023 -0.00114 -0.00056 -0.00164 -0.00301 0.00260 0.00234 0.00127 0.00102 0.00158 0.00133 -0.00068 -0.00035 0.00104 0.00136 0.00100 0.00133 -0.00356 -0.00380 -0.00180 0.00369 0.00388 -0.00184 -0.00158 -0.00107 -0.00081 0.00014 0.00066 0.00009 0.00061 0.00427 0.00339 0.00423 -0.00083 -0.00060 0.00128 0.00151 0.00109 0.00133 -0.00389 -0.00379 -0.00028 -0.00003 -0.00081 -0.00056 -0.00191 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0.00010 -0.00012 -0.00001 0.00000 0.00007 -0.00007 -0.00003 -0.00001 0.00011 -0.00000 0.00001 0.00003 -0.00003 -0.00009 0.00001 0.00009 0.00005 0.00002 -0.00003 -0.00010 0.00001 0.00003 0.00008 0.00003 -0.00011 0.00016 0.00008 0.00000 -0.00006 0.00002 0.00004 -0.00005 -0.00002 0.00003 -0.00006 -0.00002 -0.00001 0.00009 0.00005 -0.00004 -0.00004 -0.00006 -0.00009 -0.00012 -0.00008 -0.00017 -0.00018 -0.00020 0.00012 0.00011 0.00012 -0.00008 -0.00010 -0.00031 -0.00006 -0.00008 -0.00029 -0.00005 -0.00007 -0.00028 0.00029 0.00007 -0.00006 -0.00004 0.00001 0.00008 0.00015 0.00001 0.00007 0.00015 0.00014 0.00021 0.00029 -0.00025 -0.00026 -0.00011 -0.00012 0.00000 -0.00001 -0.00000 0.00002 -0.00019 -0.00017 -0.00019 -0.00017 0.00017 0.00019 -0.00008 -0.00016 -0.00027 -0.00002 -0.00003 -0.00003 -0.00004 0.00016 0.00007 0.00015 0.00006 -0.00023 -0.00012 -0.00014 0.00010 0.00011 -0.00017 -0.00016 -0.00018 -0.00017 0.00015 0.00013 0.00018 0.00017 0.00020 0.00019 0.00014 0.00024 0.00012 0.00023 -0.00027 -0.00020 2.70924 2.70936 2.69570 2.70127 3.63457 3.49312 3.55519 1.86006 3.41053 3.36379 3.35688 3.58273 1.84754 1.85940 1.82386 1.83556 1.85593 3.50729 1.83601 1.82317 3.46753 1.85118 3.37692 3.55357 1.85272 3.49136 1.86056 3.39478 1.86003 1.82401 1.83528 1.85401 1.85771 1.82376 1.86207 1.88108 1.96965 1.88181 1.95832 1.90725 2.09187 2.01907 2.17104 1.97149 1.99306 2.03437 1.66444 2.12859 1.58141 2.83931 1.80976 1.60668 1.74555 1.81728 1.57384 1.72398 2.60371 1.79376 1.66554 1.90910 2.82022 1.61740 1.79642 1.68516 1.83451 1.91531 1.71298 1.72972 1.89302 1.83539 1.57420 1.60281 1.79847 2.83964 1.68430 1.90903 1.82688 2.98469 3.08840 2.97143 3.15517 2.99213 2.94380 3.00225 3.07523 2.91441 3.02775 3.16616 3.17928 3.20575 3.12353 3.19313 3.20880 3.02012 3.00110 3.07817 3.15967 -2.94196 -0.92487 1.18270 1.70171 -0.31489 -2.41595 1.03361 3.03767 -1.11263 1.21522 -0.66200 -2.47270 -0.88915 -2.76637 1.70611 -2.97540 1.43057 -0.38014 -0.28304 0.22459 1.15601 -0.58087 -1.75498 -0.01871 1.91354 2.47661 -2.07031 -0.13805 0.34244 2.07872 -2.27222 -1.85418 0.04080 0.18531 2.08030 1.76338 -2.62482 1.66124 -0.27493 -2.03571 2.31131 -0.37115 -2.30731 0.39028 -1.40665 2.15200 0.89656 -0.80250 -1.38218 0.41549 0.24353 2.04120 1.49611 -0.07241 -0.31122 -1.87975 1.34640 -0.26257 -2.01700 2.76634 -1.56747 -1.88314 0.06623 -0.05759 1.89178 0.77286 -1.02585 0.49601 2.35764 -1.12807 0.73355 1.80026 -0.14195 -0.09555 -2.03776 -0.74457 0.85988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000963 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.030311e-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 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 10 10 10 12 12 14 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 26 13 11 6 8 29 22 16 18 16 20 11 14 27 13 15 18 17 21 25 19 28 21 23 23 24 26 27 29 30 1.4337 1.4337 1.4265 1.4295 1.9232 1.8485 1.8814 0.9843 1.8048 1.78 1.7764 1.896 0.9777 0.984 0.9651 0.9713 0.9821 1.856 0.9716 0.9648 1.835 0.9796 1.787 1.8805 0.9804 1.8475 0.9846 1.7964 0.9843 0.9652 0.9712 0.9811 0.9831 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 1 1 6 6 8 16 11 11 14 13 7 7 7 8 8 17 16 7 7 14 9 9 21 6 6 23 17 17 26 2 19 19 29 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 10 10 10 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 26 13 11 6 8 29 8 29 29 18 14 27 27 15 8 17 21 17 21 21 25 14 19 19 21 23 23 23 24 24 26 27 27 25 29 30 30 106.6886 107.7765 112.854 107.8216 112.2035 109.276 119.8628 115.6836 124.389 112.9591 114.1871 116.5575 95.367 121.9674 90.6034 162.6733 103.6911 92.0567 100.0133 104.1221 90.1811 98.771 149.1884 102.7758 95.4285 109.3791 161.5906 92.6721 102.9276 96.5461 105.1096 109.7389 98.1447 99.1075 108.467 105.1591 90.1903 91.8316 103.0441 162.7009 96.5089 109.3787 104.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 4 3 10 18 16 20 10 5 5 5 4 3 10 18 16 20 10 6 8 11 13 14 19 21 23 27 29 6 8 11 13 14 19 21 23 27 22 16 10 12 18 28 20 22 25 28 22 16 10 12 18 28 20 22 25 21 9 8 10 1 2 3 2 1 7 21 9 8 10 1 2 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9508 170.2564 180.7685 171.4321 168.6673 172.0197 176.1967 166.9812 173.48 181.4092 182.158 183.6792 178.9662 182.9536 183.8455 173.037 171.9526 176.3685 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 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 6 6 6 29 29 29 1 1 8 8 29 29 1 1 6 6 8 8 18 18 18 16 16 11 11 27 27 11 11 14 14 7 8 21 7 7 8 8 17 17 16 16 7 7 14 14 9 9 21 21 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 26 12 10 10 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 18 18 18 18 18 18 25 25 25 25 17 17 17 20 20 20 20 20 20 25 25 28 28 28 28 22 22 22 22 26 26 26 26 13 13 13 11 11 11 6 8 29 6 8 29 6 8 29 25 15 14 27 7 17 21 7 17 21 7 17 21 23 24 23 24 23 24 19 30 19 30 19 30 8 17 21 14 19 7 19 7 19 17 26 17 26 25 25 25 9 23 9 23 9 23 26 27 29 30 29 30 6 24 6 24 2 -168.5568 -52.9844 67.7683 97.5108 -18.0314 -138.4124 59.2145 174.0391 -63.756 69.6313 -37.9243 -141.6578 -50.9409 -158.4965 97.77 -170.4752 81.9692 -21.7643 -16.2334 12.8638 66.2377 -33.2788 -100.5535 -1.0763 109.6291 141.8987 -118.6241 -7.9186 19.6123 119.0895 -130.2051 -106.2227 2.3527 10.6237 119.1991 101.0343 -150.3903 95.1819 -15.753 -116.6267 132.4384 -21.2542 -132.1891 22.3519 -80.6064 123.3046 51.378 -45.9649 -79.192 23.8074 13.9552 116.9546 85.7118 -4.1528 -17.8404 -107.705 77.1558 -15.0372 -115.5579 158.4943 -89.8154 -107.8863 3.804 -3.2894 108.401 44.2728 -58.7844 28.4091 135.0728 -64.645 42.0187 103.1395 -8.147 -5.4812 -116.7677 -42.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0320148517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.109,-1.0619,-.6172;-1.2126,-.4279,-1.2781;-.3252,-2.4749,-.719;1.0755,-.7459,-1.3451;.0425,-.6365,.7404;-.67,-.977,1.3281;1.2851,2.5248,1.1762;-.3091,1.1114,1.0134;-3.6546,1.3852,1.6799;1.8797,1.9602,-1.6876;1.6956,1.008,-1.6319;.9566,-3.6783,-2.9343;.5163,-3.2649,-2.1733;2.0926,2.2112,-.7621;1.6244,-3.0342,-3.1992;-.5635,2.0528,1.146;-.7703,2.3518,.2369;2.2525,2.5096,1.0389;2.4962,1.5904,1.2795;-2.9518,1.2839,2.3343;-2.1476,1.6499,1.9012;-2.0178,-1.3201,2.4279;-2.4488,-.4351,2.4057;-2.6422,-1.9182,1.9983;-.8988,2.3941,-1.6533;-1.1416,1.4539,-1.653;.0781,2.3695,-1.7439;2.6161,-.2122,1.6259;1.7066,-.4422,1.3303;3.1966,-.6461,.9884; 0.000000 1.434170 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3.618300 3.114715 4.968599 3.295589 3.905530 4.597300 3.156640 3.055311 5.325922 1.855954 2.125432 6.318575 5.724530 2.245659 5.900271 2.969196 2.148693 3.534271 3.952976 5.282277 4.388909 5.937187 5.623889 6.227524 0.981106 1.528364 0.000000 3.634560 4.812099 4.397796 3.390776 2.758865 3.397310 3.073320 3.254721 6.459581 4.039085 3.606651 5.902525 5.265349 3.451144 5.638921 3.911693 4.457252 2.814005 1.847498 5.723797 5.061775 4.837519 5.089542 5.559611 5.462014 5.262144 4.948304 0.000000 2.736235 3.914088 3.539117 2.763246 1.780008 2.447954 2.994833 2.548208 5.698054 3.863144 3.300217 5.357971 4.620469 3.402098 5.191887 3.356429 3.875004 3.018984 2.188931 5.016942 4.385985 3.990813 4.268027 4.658421 4.860182 4.538531 4.468682 0.983060 0.000000 3.701519 4.961316 4.330307 3.152825 3.167163 3.909304 3.689503 3.902729 7.203440 3.953312 3.436660 5.371829 4.858035 3.519241 5.021542 4.602597 5.008416 3.282332 2.351147 6.523475 5.842762 5.466499 5.801632 6.094117 5.730678 5.493949 5.118429 0.965092 1.542197 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1127,-.5857,-.1735;.7109,-.7923,-1.5341;2.1414,-1.5455,.1023;1.6931,.7144,-.0834;.0238,-.6812,.7476;-.3219,-1.5982,.8398;-2.1507,1.9804,.7267;-1.5231,.0219,.1393;-3.4962,-2.4618,-1.2761;.1966,3.0299,-.7739;.7965,2.3107,-.5165;4.7928,-.6068,-.0999;3.8764,-.9243,-.0422;-.488,3.0249,-.0697;4.707,.3532,-.1431;-2.3655,.3626,-.2383;-2.0932,.6798,-1.1242;-1.7586,2.7277,1.2203;-1.1656,2.2807,1.8604;-3.4522,-2.173,-.3562;-3.1409,-1.2398,-.3948;-1.1923,-3.1444,.9242;-2.0086,-2.8905,.4364;-.7437,-3.7794,.3522;-1.0277,1.2353,-2.5708;-.4155,.4994,-2.4066;-.64,1.9673,-2.0449;-.0346,1.1619,2.7997;.0307,.4647,2.1098;.8466,1.5538,2.8354; 0.4756531 0.3748965 0.3012570 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 398 398 400 400 MxSgAt= 30 MxSgA2= 30. 1 -5.67449209e-01 -1.37305624e+00 -3.04843979e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000305567 0.000265700 0.000803200 0.000123982 0.000003602 0.000000973 0.000166887 -0.000143806 -0.000236510 0.000050527 0.000129866 -0.000083204 0.000030124 -0.000230723 -0.000313878 0.000007586 0.000057637 -0.000203496 0.000047998 -0.000054429 -0.000036321 0.000013278 0.000039839 0.000025795 0.000222247 -0.000020822 0.000302208 0.000155778 -0.000093942 -0.000079098 0.000119134 0.000062079 0.000019360 0.000031066 -0.000101771 0.000168236 0.000001848 -0.000028415 -0.000207460 -0.000220503 -0.000028670 0.000001233 -0.000071552 0.000039523 -0.000011689 -0.000210789 -0.000091031 -0.000010110 0.000077526 -0.000057681 -0.000182060 0.000043979 -0.000097042 0.000098860 -0.000090735 0.000202113 -0.000092426 -0.000261922 0.000175749 -0.000224026 0.000079772 -0.000023734 -0.000041088 -0.000429787 0.000054815 -0.000007205 0.000158086 -0.000357245 0.000008688 0.000278608 0.000196603 0.000057508 0.000173268 0.000078421 0.000280416 -0.000126228 -0.000082157 -0.000015345 -0.000099520 0.000050956 -0.000060463 -0.000160923 -0.000368012 -0.000024296 0.000160919 0.000220652 -0.000004271 0.000034916 0.000201926 0.000066469 0.000803200 0.000174153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59137944179 -1012.59138593507 -0.000006493284 -1012.59138594209 -0.000000007014 -1012.59138600645 -0.000000064366 -1012.59138600782 -0.000000001364 -1012.59138600787 -0.000000000056 -1012.59138601 6 1.009307683731e+03 -4.518077238569e+03 1.445336742862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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) PT37185.700S Wed Aug 2 09:35:05 2023 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.021448 -0.472516 -0.455898 -0.479415 -0.978735 0.490658 0.373626 0.427835 0.306429 -0.733015 0.311106 -0.675768 0.336727 0.396042 0.312722 -0.847198 0.393429 -0.777745 0.400316 -0.715700 0.415414 -0.743460 0.419743 0.316373 -0.736418 0.327698 0.383919 -0.719319 0.392769 0.308934 -1.00000 -24.64225 -24.64104 -24.63838 -19.12307 -19.12253 -19.12032 -19.11931 -19.11887 -19.11635 -19.11504 -19.11172 -19.10754 -6.85013 -1.19384 -1.15176 -1.14828 -1.02302 -1.01544 -1.01150 -1.00686 -1.00662 -1.00340 -0.99974 -0.99276 -0.98579 -0.57231 -0.53804 -0.53658 -0.52880 -0.52684 -0.52625 -0.52488 -0.52016 -0.51731 -0.51137 -0.49455 -0.48846 -0.43606 -0.42386 -0.41978 -0.41478 -0.41348 -0.40547 -0.40381 -0.39796 -0.39615 -0.39159 -0.38550 -0.38103 -0.37773 -0.36682 -0.35277 -0.32423 -0.32265 -0.32039 -0.31892 -0.31814 -0.31755 -0.31438 -0.31045 -0.30964 -0.00354 0.01660 0.02503 0.03117 0.06203 0.07366 0.08080 0.08474 0.09462 0.10756 0.11798 0.12318 0.13031 0.13588 0.13829 0.14262 0.14611 0.15582 0.15758 0.16170 0.16456 0.17900 0.18163 0.18216 0.18526 0.18740 0.18979 0.19769 0.19872 0.20709 0.21303 0.22214 0.22558 0.22803 0.23897 0.24030 0.24781 0.24999 0.25621 0.25646 0.26282 0.26708 0.26904 0.27156 0.27443 0.28157 0.28275 0.29236 0.29446 0.30226 0.30915 0.31213 0.31679 0.32277 0.33173 0.35301 0.35719 0.36265 0.36795 0.37699 0.40036 0.40757 0.42542 0.43617 0.45258 0.46334 0.47665 0.48506 0.50338 0.51162 0.51635 0.52081 0.52547 0.53268 0.54033 0.54848 0.55683 0.56022 0.57135 0.58581 0.58855 0.59719 0.60642 0.61878 0.63073 0.64254 0.64763 0.65037 0.67032 0.68836 0.69271 0.70492 0.75432 0.79677 0.94429 0.94810 0.96201 0.96875 0.97383 0.98574 0.99392 0.99885 1.00298 1.00677 1.01404 1.02444 1.03363 1.03442 1.03786 1.05085 1.05518 1.06621 1.06835 1.08810 1.10077 1.10632 1.10861 1.11483 1.12634 1.14161 1.17473 1.17850 1.22019 1.24042 1.25006 1.26232 1.28243 1.29297 1.29677 1.30337 1.31311 1.31823 1.32689 1.33520 1.35237 1.36155 1.36937 1.37022 1.37588 1.38716 1.39475 1.40155 1.40789 1.41929 1.43100 1.43714 1.44735 1.45619 1.46220 1.46654 1.47569 1.47910 1.49417 1.51033 1.51664 1.52406 1.53554 1.53875 1.54919 1.57326 1.58295 1.60068 1.60834 1.62315 1.63823 1.65513 1.67642 1.68307 1.69301 1.71038 1.72998 1.74051 1.75309 1.76500 1.77644 1.79918 1.83957 1.87359 1.98914 2.02258 2.04712 2.04917 2.05727 2.09102 2.13555 2.16884 2.21091 2.24404 2.24953 2.26869 2.30172 2.31195 2.32644 2.35102 2.36301 2.37994 2.41093 2.42783 2.46253 2.48153 2.49997 2.53400 2.59511 2.60824 2.62635 2.65473 2.68490 2.70344 2.71869 2.72505 2.74009 2.74611 2.75743 2.76574 2.78819 2.80013 2.82501 2.88037 3.07079 3.08674 3.09055 3.09800 3.09965 3.10856 3.11822 3.13048 3.13578 3.14288 3.14510 3.14640 3.15007 3.15735 3.16730 3.18053 3.21001 3.21840 3.24410 3.30785 3.32256 3.33383 3.33765 3.34206 3.35409 3.38784 3.39811 3.55499 3.67030 3.69373 3.70244 3.72297 3.73195 3.74391 3.76405 3.79223 3.80627 3.81195 3.81737 3.85255 3.85409 3.85823 3.88044 3.89441 3.90535 3.90705 3.91871 3.92795 3.93237 3.94489 3.94658 3.95526 3.96143 3.99634 4.10188 4.21412 4.23585 4.37387 4.64956 4.66699 4.94343 5.00778 5.02674 5.03834 5.04410 5.04926 5.06611 5.16861 5.20726 5.33411 5.34801 5.37485 5.38173 5.40417 5.43077 5.43812 5.45918 5.49471 5.63841 5.64522 5.65759 5.67231 5.68604 5.69061 5.72485 5.73177 5.76752 6.33209 6.33885 6.39390 6.42705 6.46000 6.50581 6.55697 6.64626 6.66654 14.56733 49.88402 49.89229 49.90044 49.91358 49.91584 49.92626 49.94347 49.97119 49.99360 66.83788 66.85990 66.87206 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.030259 -0.475679 -0.457976 -0.486086 -0.979129 0.490477 0.370844 0.430565 0.307764 -0.730133 0.311271 -0.678238 0.338965 0.393830 0.312465 -0.851311 0.398974 -0.774999 0.398730 -0.724069 0.417730 -0.740864 0.422745 0.313891 -0.734218 0.328628 0.380949 -0.720245 0.396519 0.308342 -1.00000 -7.96760770e-01 -1.33160402e+00 -5.10827962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0252 -3.3846 -1.2984 4.1524 -132.5275 -107.1683 -106.3518 20.7203 13.6043 12.7799 -17.1783 8.1809 8.9974 20.7203 13.6043 12.7799 -101.5830 -113.1668 -0.8644 23.1705 58.4462 -22.6808 21.2892 -21.6757 -23.8764 -10.2430 -3428.4920 -1862.9290 -1147.0374 285.3412 105.5378 71.9813 121.0928 28.4717 73.3620 -777.2582 -540.9189 -495.4176 43.1053 123.9067 80.4525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.591386 9.44E-9 5.69E-6 23.8669956,-15.8483154,-8.0186802,-5.3936519,-2.7292989,-8.5576523 C01 [X(B1F3H17O9)] -1.538199 -0.0491774 0.5481493 0.000017576 -0.000001884 0.000008956 -0.000010855 0.000003932 -0.000001045 0.000002149 -0.000000384 -0.000003951 -0.000006876 -0.000001817 0.000000140 -0.000005251 0.000006871 -0.000012769 0.000006744 0.000000568 0.000000743 -0.000009632 -0.000000910 -0.000000520 -0.000000888 0.000002363 0.000003760 0.000002364 -0.000005498 0.000008205 -0.000006290 0.000001296 -0.000002003 -0.000002606 0.000004489 -0.000007777 -0.000002163 0.000006278 -0.000003451 0.000001889 0.000001927 -0.000008054 -0.000005799 0.000007464 0.000003595 -0.000003241 0.000004823 -0.000006874 0.000005181 -0.000007449 -0.000003810 -0.000004230 0.000003396 0.000002731 0.000004854 0.000003786 -0.000005303 0.000000028 -0.000001430 -0.000002866 0.000004976 -0.000003070 0.000006410 0.000000120 -0.000007211 0.000011303 0.000000147 -0.000005346 0.000008815 0.000009396 -0.000005999 0.000003284 0.000009269 -0.000007205 0.000001944 0.000001645 -0.000004493 0.000005967 -0.000010251 0.000001034 0.000007588 -0.000010712 0.000003663 0.000000463 0.000004372 -0.000002970 -0.000007933 0.000004369 0.000000156 -0.000002125 0.000003718 0.000003621 -0.000005423 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; Gaussian 16 GINC-BELVIS23 LAMSABHI Optimization acidity/ CONF85 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; Optimization acidity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF85/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 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 10 10 10 12 12 14 16 16 17 18 19 20 20 22 22 25 25 28 28 2 3 4 5 26 13 11 6 8 29 22 16 18 16 20 11 14 27 13 15 18 17 21 25 19 28 21 23 23 24 26 27 29 30 1.4337 1.4337 1.4265 1.4295 1.9232 1.8485 1.8814 0.9843 1.8048 1.78 1.7764 1.896 0.9777 0.984 0.9651 0.9713 0.9821 1.856 0.9716 0.9648 1.835 0.9796 1.787 1.8805 0.9804 1.8475 0.9846 1.7964 0.9843 0.9652 0.9712 0.9811 0.9831 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 1 1 6 6 8 16 11 11 14 13 7 7 7 8 8 17 16 7 7 14 9 9 21 6 6 23 17 17 26 2 19 19 29 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 7 10 10 10 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 3 4 5 4 5 5 26 13 11 6 8 29 8 29 29 18 14 27 27 15 8 17 21 17 21 21 25 14 19 19 21 23 23 23 24 24 26 27 27 25 29 30 30 106.6886 107.7765 112.854 107.8216 112.2035 109.276 119.8628 115.6836 124.389 112.9591 114.1871 116.5575 95.367 121.9674 90.6034 162.6733 103.6911 92.0567 100.0133 104.1221 90.1811 98.771 149.1884 102.7758 95.4285 109.3791 161.5906 92.6721 102.9276 96.5461 105.1096 109.7389 98.1447 99.1075 108.467 105.1591 90.1903 91.8316 103.0441 162.7009 96.5089 109.3787 104.6707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 4 3 10 18 16 20 10 5 5 5 4 3 10 18 16 20 10 5 6 8 11 13 14 19 21 23 27 29 6 8 11 13 14 19 21 23 27 29 22 16 10 12 18 28 20 22 25 28 22 16 10 12 18 28 20 22 25 28 21 9 8 10 1 2 3 2 1 7 21 9 8 10 1 2 3 2 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9508 170.2564 180.7685 171.4321 168.6673 172.0197 176.1967 166.9812 173.48 181.4092 182.158 183.6792 178.9662 182.9536 183.8455 173.037 171.9526 176.3685 181.0388 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 D77 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 6 6 6 29 29 29 1 1 8 8 29 29 1 1 6 6 8 8 18 18 18 16 16 11 11 27 27 11 11 14 14 7 8 21 7 7 8 8 17 17 16 16 7 7 14 14 9 9 21 21 17 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 25 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 26 12 10 10 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 18 18 18 18 18 18 25 25 25 25 17 17 17 20 20 20 20 20 20 25 25 28 28 28 28 22 22 22 22 26 26 26 26 26 13 13 13 11 11 11 6 8 29 6 8 29 6 8 29 25 15 14 27 7 17 21 7 17 21 7 17 21 23 24 23 24 23 24 19 30 19 30 19 30 8 17 21 14 19 7 19 7 19 17 26 17 26 25 25 25 9 23 9 23 9 23 26 27 29 30 29 30 6 24 6 24 2 2 -168.5568 -52.9844 67.7683 97.5108 -18.0314 -138.4124 59.2145 174.0391 -63.756 69.6313 -37.9243 -141.6578 -50.9409 -158.4965 97.77 -170.4752 81.9692 -21.7643 -16.2334 12.8638 66.2377 -33.2788 -100.5535 -1.0763 109.6291 141.8987 -118.6241 -7.9186 19.6123 119.0895 -130.2051 -106.2227 2.3527 10.6237 119.1991 101.0343 -150.3903 95.1819 -15.753 -116.6267 132.4384 -21.2542 -132.1891 22.3519 -80.6064 123.3046 51.378 -45.9649 -79.192 23.8074 13.9552 116.9546 85.7118 -4.1528 -17.8404 -107.705 77.1558 -15.0372 -115.5579 158.4943 -89.8154 -107.8863 3.804 -3.2894 108.401 44.2728 -58.7844 28.4091 135.0728 -64.645 42.0187 103.1395 -8.147 -5.4812 -116.7677 -42.6454 49.2788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00035 0.00049 0.00063 0.00080 0.00109 0.00129 0.00169 0.00180 0.00204 0.00264 0.00288 0.00314 0.00324 0.00375 0.00407 0.00420 0.00488 0.00514 0.00556 0.00590 0.00639 0.00695 0.00731 0.00815 0.00859 0.00913 0.00940 0.00994 0.01008 0.01046 0.01109 0.01141 0.01176 0.01236 0.01244 0.01335 0.01360 0.01436 0.01498 0.01578 0.01599 0.01647 0.01662 0.01727 0.01776 0.01925 0.01976 0.02462 0.03218 0.04342 0.04728 0.04944 0.05149 0.05252 0.05437 0.05794 0.06089 0.06264 0.06555 0.08946 0.10472 0.14345 0.19654 0.20944 0.24919 0.32252 0.35960 0.39485 0.41400 0.42086 0.42301 0.43939 0.44622 0.45032 0.45709 0.45875 0.46370 0.49088 0.50525 0.52615 0.52644 0.52695 0.52876 Angle between quadratic step and forces= 70.63 degrees. 1 2 0.00055773 0.00000035 0.00000035 0.00000010 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 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 D77 2.70923 2.70935 2.69573 2.70127 3.63439 3.49312 3.55532 1.86005 3.41056 3.36373 3.35692 3.58284 1.84754 1.85941 1.82387 1.83556 1.85593 3.50725 1.83601 1.82317 3.46762 1.85118 3.37692 3.55368 1.85272 3.49127 1.86056 3.39470 1.86004 1.82401 1.83529 1.85402 1.85771 1.82376 1.86207 1.88106 1.96967 1.88184 1.95832 1.90723 2.09200 2.01906 2.17100 1.97151 1.99294 2.03431 1.66447 2.12873 1.58133 2.83919 1.80975 1.60669 1.74556 1.81727 1.57396 1.72388 2.60383 1.79378 1.66554 1.90903 2.82029 1.61743 1.79643 1.68505 1.83451 1.91531 1.71295 1.72975 1.89311 1.83537 1.57412 1.60276 1.79846 2.83967 1.68440 1.90902 1.82685 2.98462 3.08837 2.97154 3.15501 2.99205 2.94380 3.00231 3.07521 2.91437 3.02780 3.16619 3.17926 3.20581 3.12355 3.19314 3.20871 3.02007 3.00114 3.07821 3.15972 -2.94187 -0.92475 1.18278 1.70188 -0.31471 -2.41575 1.03349 3.03755 -1.11275 1.21530 -0.66190 -2.47239 -0.88909 -2.76629 1.70641 -2.97535 1.43063 -0.37986 -0.28333 0.22452 1.15607 -0.58082 -1.75499 -0.01878 1.91339 2.47660 -2.07038 -0.13821 0.34230 2.07850 -2.27251 -1.85394 0.04106 0.18542 2.08042 1.76338 -2.62481 1.66124 -0.27494 -2.03552 2.31149 -0.37096 -2.30714 0.39011 -1.40685 2.15207 0.89672 -0.80224 -1.38216 0.41552 0.24356 2.04124 1.49595 -0.07248 -0.31137 -1.87981 1.34662 -0.26245 -2.01687 2.76625 -1.56757 -1.88297 0.06639 -0.05741 1.89195 0.77271 -1.02598 0.49583 2.35747 -1.12827 0.73336 1.80012 -0.14219 -0.09567 -2.03798 -0.74430 0.86008 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00005 -0.00002 -0.00027 0.00020 0.00034 -0.00001 -0.00045 0.00000 0.00023 -0.00059 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00000 -0.00029 0.00000 0.00019 -0.00005 -0.00001 0.00036 -0.00002 0.00018 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 0.00004 0.00003 -0.00028 -0.00020 0.00018 0.00007 0.00037 -0.00013 0.00013 -0.00064 0.00062 0.00026 -0.00001 0.00004 0.00006 0.00000 -0.00024 0.00036 -0.00050 -0.00001 -0.00017 0.00031 -0.00051 -0.00007 0.00005 0.00051 -0.00002 0.00004 0.00004 -0.00019 -0.00040 0.00003 0.00005 0.00006 0.00005 0.00038 -0.00051 0.00019 0.00004 -0.00003 0.00029 -0.00091 -0.00003 0.00023 0.00018 -0.00011 0.00012 0.00016 -0.00024 0.00006 -0.00020 -0.00035 -0.00008 -0.00008 0.00014 0.00021 -0.00005 -0.00008 -0.00015 -0.00066 -0.00067 -0.00066 -0.00034 -0.00034 -0.00039 -0.00009 -0.00010 -0.00004 0.00031 -0.00010 -0.00104 0.00034 -0.00008 -0.00101 0.00031 -0.00011 -0.00104 0.00236 0.00020 0.00020 0.00015 0.00008 0.00036 0.00069 -0.00025 0.00004 0.00037 0.00032 0.00060 0.00093 -0.00078 -0.00092 -0.00026 -0.00040 0.00053 0.00039 0.00034 0.00031 -0.00084 -0.00086 -0.00036 -0.00039 0.00038 0.00041 -0.00053 -0.00020 -0.00071 -0.00058 -0.00052 -0.00050 -0.00044 0.00092 0.00086 0.00090 0.00085 -0.00017 -0.00001 0.00009 0.00066 0.00070 -0.00015 -0.00012 -0.00020 -0.00016 -0.00025 -0.00030 0.00043 0.00033 0.00043 0.00032 0.00015 0.00063 0.00013 0.00060 -0.00195 -0.00187 0.00008 -0.00001 -0.00005 -0.00002 -0.00027 0.00020 0.00034 -0.00001 -0.00045 0.00000 0.00023 -0.00059 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00000 -0.00029 0.00000 0.00019 -0.00005 -0.00001 0.00036 -0.00002 0.00018 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00001 0.00004 0.00003 -0.00028 -0.00020 0.00018 0.00007 0.00037 -0.00013 0.00013 -0.00064 0.00062 0.00026 -0.00001 0.00004 0.00006 0.00000 -0.00024 0.00036 -0.00050 -0.00001 -0.00017 0.00031 -0.00051 -0.00007 0.00005 0.00051 -0.00002 0.00004 0.00004 -0.00019 -0.00040 0.00003 0.00005 0.00006 0.00005 0.00038 -0.00051 0.00019 0.00004 -0.00003 0.00029 -0.00091 -0.00003 0.00023 0.00018 -0.00011 0.00012 0.00016 -0.00024 0.00006 -0.00020 -0.00035 -0.00008 -0.00008 0.00014 0.00021 -0.00005 -0.00008 -0.00015 -0.00066 -0.00066 -0.00066 -0.00034 -0.00034 -0.00039 -0.00009 -0.00010 -0.00004 0.00031 -0.00010 -0.00104 0.00034 -0.00008 -0.00101 0.00031 -0.00011 -0.00104 0.00236 0.00020 0.00020 0.00015 0.00008 0.00036 0.00069 -0.00025 0.00004 0.00037 0.00032 0.00060 0.00093 -0.00078 -0.00092 -0.00026 -0.00040 0.00053 0.00039 0.00034 0.00031 -0.00084 -0.00086 -0.00036 -0.00039 0.00038 0.00041 -0.00053 -0.00020 -0.00071 -0.00058 -0.00052 -0.00050 -0.00044 0.00092 0.00086 0.00090 0.00085 -0.00018 -0.00001 0.00009 0.00066 0.00070 -0.00015 -0.00012 -0.00020 -0.00016 -0.00025 -0.00030 0.00043 0.00033 0.00043 0.00032 0.00015 0.00063 0.00013 0.00060 -0.00195 -0.00187 2.70931 2.70933 2.69567 2.70125 3.63412 3.49332 3.55566 1.86004 3.41011 3.36373 3.35715 3.58225 1.84757 1.85941 1.82387 1.83555 1.85595 3.50729 1.83600 1.82317 3.46734 1.85118 3.37711 3.55363 1.85272 3.49163 1.86054 3.39488 1.86002 1.82401 1.83529 1.85401 1.85772 1.82376 1.86206 1.88107 1.96961 1.88183 1.95836 1.90725 2.09172 2.01886 2.17118 1.97158 1.99331 2.03419 1.66460 2.12810 1.58194 2.83944 1.80974 1.60674 1.74562 1.81728 1.57372 1.72424 2.60332 1.79377 1.66537 1.90933 2.81977 1.61736 1.79647 1.68556 1.83449 1.91534 1.71299 1.72956 1.89271 1.83540 1.57417 1.60282 1.79851 2.84005 1.68389 1.90921 1.82689 2.98458 3.08867 2.97062 3.15497 2.99229 2.94398 3.00220 3.07534 2.91453 3.02755 3.16625 3.17906 3.20546 3.12347 3.19306 3.20885 3.02028 3.00109 3.07813 3.15957 -2.94253 -0.92542 1.18212 1.70155 -0.31505 -2.41615 1.03340 3.03746 -1.11279 1.21561 -0.66201 -2.47343 -0.88875 -2.76637 1.70540 -2.97505 1.43052 -0.38090 -0.28097 0.22471 1.15627 -0.58067 -1.75491 -0.01843 1.91408 2.47635 -2.07034 -0.13784 0.34262 2.07911 -2.27157 -1.85472 0.04014 0.18515 2.08001 1.76391 -2.62442 1.66157 -0.27463 -2.03635 2.31063 -0.37132 -2.30752 0.39049 -1.40644 2.15154 0.89651 -0.80295 -1.38274 0.41500 0.24306 2.04080 1.49687 -0.07162 -0.31047 -1.87896 1.34645 -0.26246 -2.01678 2.76691 -1.56688 -1.88312 0.06628 -0.05761 1.89179 0.77246 -1.02628 0.49626 2.35779 -1.12784 0.73369 1.80027 -0.14157 -0.09554 -2.03738 -0.74625 0.85820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002215 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.495616e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1050.8621409667 30 30 30 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) -0.0318744827 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433662 0.000000 1.433724 2.300325 0.000000 1.426517 2.310654 2.311368 0.000000 1.429453 2.385497 2.376522 2.329077 0.000000 2.027276 2.711305 2.571821 3.203107 0.984297 0.000000 4.247959 4.581281 5.589658 4.127227 3.436971 4.020404 0.000000 2.722984 2.907569 3.985848 3.297413 1.804792 2.135049 2.138835 0.000000 5.096887 4.533646 5.875629 6.199950 4.433566 3.911466 5.055143 3.473501 0.000000 3.777885 3.930884 5.048246 2.842223 4.014639 4.928721 2.977186 3.583241 6.636878 0.000000 2.933651 3.266650 4.130581 1.881395 3.338582 4.285922 3.215734 3.323996 6.463781 0.971338 0.000000 3.680857 4.330442 2.819911 3.369553 4.844322 5.293913 7.455827 6.351628 8.575109 5.899562 4.965410 0.000000 2.787409 3.501899 1.848479 2.730128 3.940229 4.342471 6.734560 5.484772 7.631652 5.450871 4.491708 0.971577 0.000000 3.950864 4.260613 5.275608 3.177399 3.829506 4.714646 2.119033 3.183290 6.372513 0.982114 1.536108 6.409095 5.885948 0.000000 3.715031 4.383578 3.201214 3.036108 4.878154 5.483043 7.101648 6.245345 8.746518 5.282677 4.388997 0.964783 1.527147 5.842207 0.000000 3.605733 3.532295 4.906011 4.076715 2.787457 3.030375 1.895956 0.983956 3.214445 3.737116 3.724306 7.224931 6.376146 3.262145 7.073162 0.000000 3.575338 3.193441 4.938431 3.926839 3.136447 3.490544 2.262893 1.534303 3.444016 3.299819 3.373270 7.079600 6.275292 3.031183 6.878357 0.979600 0.000000 4.600607 5.106431 5.892392 4.203254 3.875656 4.574082 0.977674 2.923244 6.015144 2.809148 3.117554 7.468785 6.832559 1.834987 7.021528 2.844209 3.130873 0.000000 4.188498 4.948463 5.354153 3.795233 3.380186 4.098700 1.531651 2.862229 6.144990 3.058887 3.082298 6.905281 6.270018 2.176832 6.497479 3.086018 3.511568 0.980419 0.000000 4.836537 4.541553 5.647398 5.906413 3.940399 3.400028 4.485267 2.963924 0.965149 6.368640 6.179066 8.396390 7.440876 5.990652 8.544069 2.761219 3.252022 5.419501 5.475232 0.000000 4.309274 4.041597 5.314413 5.223270 3.410560 3.098268 3.550730 2.119951 1.547993 5.432602 5.303135 7.964318 7.033165 5.033036 8.011891 1.786990 2.305356 4.501118 4.624017 0.984567 0.000000 3.614583 3.898445 3.787561 4.922456 2.752725 1.776405 5.217373 3.278897 3.258186 6.552503 5.982358 6.581013 5.617320 6.288457 6.940800 3.876431 4.430825 5.906762 5.505355 2.773168 3.027228 0.000000 3.927732 3.959959 4.375332 5.193041 3.018037 2.162861 4.881578 2.967510 2.308609 6.432693 5.985704 7.194608 6.223211 6.128687 7.480488 3.341412 3.897403 5.678106 5.429521 1.796397 2.167387 0.984288 0.000000 3.731340 3.820623 3.657438 5.130473 3.216293 2.274536 5.940997 3.886273 3.458962 6.965636 6.341616 6.397109 5.445422 6.822232 6.858190 4.487226 4.887317 6.642760 6.259221 3.227789 3.571288 0.965223 1.548341 0.000000 3.693824 2.865090 4.992161 3.723035 3.973665 4.489826 3.562272 3.010313 4.630144 2.819239 2.950219 6.586058 5.925158 3.122346 6.289549 2.826972 1.880525 4.139275 4.554904 4.732809 3.914926 5.605707 5.198817 5.811403 0.000000 2.915486 1.923237 4.124893 3.144828 3.396484 3.866252 3.875857 2.817168 4.420132 3.073097 2.884793 5.802677 5.102758 3.441585 5.602267 2.919393 2.119369 4.463618 4.684380 4.535189 3.807892 4.997559 4.702406 5.101757 0.971192 0.000000 3.618300 3.114715 4.968599 3.295589 3.905530 4.597300 3.156640 3.055311 5.325922 1.855954 2.125432 6.318575 5.724530 2.245659 5.900271 2.969196 2.148693 3.534271 3.952976 5.282277 4.388909 5.937187 5.623889 6.227524 0.981106 1.528364 0.000000 3.634560 4.812099 4.397796 3.390776 2.758865 3.397310 3.073320 3.254721 6.459581 4.039085 3.606651 5.902525 5.265349 3.451144 5.638921 3.911693 4.457252 2.814005 1.847498 5.723797 5.061775 4.837519 5.089542 5.559611 5.462014 5.262144 4.948304 0.000000 2.736235 3.914088 3.539117 2.763246 1.780008 2.447954 2.994833 2.548208 5.698054 3.863144 3.300217 5.357971 4.620469 3.402098 5.191887 3.356429 3.875004 3.018984 2.188931 5.016942 4.385985 3.990813 4.268027 4.658421 4.860182 4.538531 4.468682 0.983060 0.000000 3.701519 4.961316 4.330307 3.152825 3.167163 3.909304 3.689503 3.902729 7.203440 3.953312 3.436660 5.371829 4.858035 3.519241 5.021542 4.602597 5.008416 3.282332 2.351147 6.523475 5.842762 5.466499 5.801632 6.094117 5.730678 5.493949 5.118429 0.965092 1.542197 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1127,-.5857,-.1735;.7109,-.7923,-1.5341;2.1414,-1.5455,.1023;1.6931,.7144,-.0834;.0238,-.6812,.7476;-.3219,-1.5982,.8398;-2.1507,1.9804,.7267;-1.5231,.0219,.1393;-3.4962,-2.4618,-1.2761;.1966,3.0299,-.7739;.7965,2.3107,-.5165;4.7928,-.6068,-.0999;3.8764,-.9243,-.0422;-.488,3.0249,-.0697;4.707,.3532,-.1431;-2.3655,.3626,-.2383;-2.0932,.6798,-1.1242;-1.7586,2.7277,1.2203;-1.1656,2.2807,1.8604;-3.4522,-2.173,-.3562;-3.1409,-1.2398,-.3948;-1.1923,-3.1444,.9242;-2.0086,-2.8905,.4364;-.7437,-3.7794,.3522;-1.0277,1.2353,-2.5708;-.4155,.4994,-2.4066;-.64,1.9673,-2.0449;-.0346,1.1619,2.7997;.0307,.4647,2.1098;.8466,1.5538,2.8354; 0.4756531 0.3748965 0.3012570 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 398 398 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59138600786 -1012.59138601 1 1.009307695959e+03 -4.518077308881e+03 1.445336800946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2880094761. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 75466 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.53D+01 1.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D+00 1.66D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.11D-02 2.48D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 9.55D-05 1.12D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.98D-07 4.58D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.68D-10 1.31D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.89D-13 5.18D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.94D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.405 1.207 120.194 1.790 1.089 115.192 110.409 0.684 113.352 2.095 1.701 107.300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17150.900S Wed Aug 2 09:53:02 2023 -24.64225 -24.64104 -24.63838 -19.12307 -19.12253 -19.12032 -19.11931 -19.11887 -19.11635 -19.11504 -19.11172 -19.10754 -6.85013 -1.19384 -1.15176 -1.14828 -1.02302 -1.01544 -1.01150 -1.00686 -1.00662 -1.00340 -0.99974 -0.99276 -0.98579 -0.57231 -0.53804 -0.53658 -0.52880 -0.52684 -0.52625 -0.52488 -0.52016 -0.51731 -0.51137 -0.49455 -0.48846 -0.43606 -0.42386 -0.41978 -0.41478 -0.41348 -0.40547 -0.40381 -0.39796 -0.39615 -0.39159 -0.38550 -0.38103 -0.37773 -0.36682 -0.35277 -0.32423 -0.32265 -0.32039 -0.31892 -0.31814 -0.31755 -0.31438 -0.31045 -0.30964 -0.00354 0.01660 0.02503 0.03117 0.06203 0.07366 0.08080 0.08474 0.09462 0.10756 0.11798 0.12318 0.13031 0.13588 0.13829 0.14262 0.14611 0.15582 0.15758 0.16170 0.16456 0.17900 0.18163 0.18216 0.18526 0.18740 0.18979 0.19769 0.19872 0.20709 0.21303 0.22214 0.22558 0.22803 0.23897 0.24030 0.24781 0.24999 0.25621 0.25646 0.26282 0.26708 0.26904 0.27156 0.27443 0.28157 0.28275 0.29236 0.29446 0.30226 0.30915 0.31213 0.31679 0.32277 0.33173 0.35301 0.35719 0.36265 0.36795 0.37699 0.40036 0.40757 0.42542 0.43617 0.45258 0.46334 0.47665 0.48506 0.50338 0.51162 0.51635 0.52081 0.52547 0.53268 0.54033 0.54848 0.55683 0.56022 0.57135 0.58581 0.58855 0.59719 0.60642 0.61878 0.63073 0.64254 0.64763 0.65037 0.67032 0.68836 0.69271 0.70492 0.75432 0.79677 0.94429 0.94810 0.96201 0.96875 0.97383 0.98574 0.99392 0.99885 1.00298 1.00677 1.01404 1.02444 1.03363 1.03442 1.03786 1.05085 1.05518 1.06621 1.06835 1.08810 1.10077 1.10632 1.10861 1.11483 1.12634 1.14161 1.17473 1.17850 1.22019 1.24042 1.25006 1.26232 1.28243 1.29297 1.29677 1.30337 1.31311 1.31823 1.32689 1.33520 1.35237 1.36155 1.36937 1.37022 1.37588 1.38716 1.39475 1.40155 1.40789 1.41929 1.43100 1.43714 1.44735 1.45619 1.46220 1.46654 1.47569 1.47910 1.49417 1.51033 1.51664 1.52406 1.53554 1.53875 1.54919 1.57326 1.58295 1.60068 1.60834 1.62315 1.63823 1.65513 1.67642 1.68307 1.69301 1.71038 1.72998 1.74051 1.75309 1.76500 1.77644 1.79918 1.83957 1.87359 1.98914 2.02258 2.04712 2.04917 2.05727 2.09102 2.13555 2.16884 2.21091 2.24404 2.24953 2.26869 2.30172 2.31195 2.32644 2.35102 2.36301 2.37994 2.41093 2.42783 2.46253 2.48153 2.49997 2.53400 2.59511 2.60824 2.62635 2.65473 2.68490 2.70344 2.71869 2.72505 2.74009 2.74611 2.75743 2.76574 2.78819 2.80013 2.82501 2.88037 3.07079 3.08674 3.09055 3.09800 3.09965 3.10856 3.11822 3.13048 3.13578 3.14288 3.14510 3.14640 3.15007 3.15735 3.16730 3.18053 3.21001 3.21840 3.24410 3.30785 3.32256 3.33383 3.33765 3.34206 3.35409 3.38784 3.39811 3.55499 3.67030 3.69373 3.70244 3.72297 3.73195 3.74391 3.76405 3.79223 3.80627 3.81195 3.81737 3.85255 3.85409 3.85823 3.88044 3.89441 3.90535 3.90705 3.91871 3.92795 3.93237 3.94489 3.94658 3.95526 3.96143 3.99634 4.10188 4.21412 4.23585 4.37387 4.64956 4.66699 4.94343 5.00778 5.02674 5.03834 5.04410 5.04926 5.06611 5.16861 5.20726 5.33411 5.34801 5.37485 5.38173 5.40417 5.43077 5.43812 5.45918 5.49471 5.63841 5.64522 5.65759 5.67231 5.68604 5.69061 5.72485 5.73177 5.76752 6.33209 6.33885 6.39390 6.42705 6.46000 6.50581 6.55697 6.64626 6.66654 14.56733 49.88402 49.89229 49.90044 49.91358 49.91584 49.92626 49.94347 49.97119 49.99360 66.83788 66.85990 66.87206 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.030260 -0.475679 -0.457976 -0.486086 -0.979130 0.490478 0.370844 0.430565 0.307764 -0.730133 0.311271 -0.678238 0.338965 0.393830 0.312465 -0.851311 0.398974 -0.774999 0.398730 -0.724069 0.417730 -0.740864 0.422745 0.313891 -0.734218 0.328628 0.380950 -0.720245 0.396519 0.308342 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.030260 -0.475679 -0.457976 -0.486086 -0.488652 -0.025033 -0.026809 -0.021772 -0.005425 0.001424 -0.004228 -0.024640 -0.015385 -1.00000 -7.96760780e-01 -1.33160445e+00 -5.10827805e-01 1.18405005e+02 1.20678696e+00 1.20194112e+02 1.78978897e+00 1.08930345e+00 1.15191517e+02 -11.8741 -5.0766 -0.0004 0.0007 0.0009 11.3200 22.4566 27.2030 31.2340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8306 26.5613 30.9147 41.9324 44.3376 54.5887 58.9896 67.2701 74.1436 78.2291 85.1039 127.7419 134.7794 148.8657 152.0466 160.3081 162.2493 182.3087 188.6351 197.5970 203.9126 211.0734 216.9021 220.3073 244.0761 245.2691 248.3633 251.0130 301.9929 351.9905 369.3720 387.8773 404.2503 417.9787 453.3192 463.5224 470.6401 478.4660 505.2410 506.9154 514.2898 519.0791 546.2891 602.3830 613.3272 625.4134 678.0011 688.2795 734.0075 740.9846 742.9473 751.6575 788.8740 849.0518 899.0517 910.9488 928.7617 1063.3314 1251.8559 1613.6216 1615.4306 1618.0039 1625.7090 1645.5934 1662.6894 1666.9820 1671.6779 3346.5655 3386.4261 3414.3144 3426.4247 3436.3772 3468.8282 3484.9212 3511.2335 3524.0044 3569.3008 3680.0818 3701.7641 3712.8070 3826.7623 3828.5972 3829.7605 3837.3643 7.5062 6.5641 6.0627 6.4409 5.6071 7.2385 7.9309 9.0529 7.3716 7.4223 7.0471 6.2094 6.5218 5.9021 1.1127 6.6752 7.7886 7.7566 7.6705 7.6194 7.1935 7.5666 6.2860 6.0622 1.0996 1.7568 1.8827 1.1413 1.1824 6.2130 3.5469 1.1644 1.2119 1.0724 1.1435 1.0538 1.0733 1.1258 1.8521 1.9016 5.4203 4.5114 1.0463 1.0670 1.0511 1.0373 1.0689 1.0535 1.1285 3.5656 1.1860 1.0548 1.0613 1.0402 1.7035 6.8123 2.0978 11.0030 1.1968 1.0774 1.0715 1.0736 1.0723 1.0740 1.0725 1.0750 1.0724 1.0674 1.0656 1.0673 1.0619 1.0635 1.0656 1.0615 1.0625 1.0725 1.0671 1.0567 1.0665 1.0670 1.0667 1.0673 1.0669 1.0718 0.0021 0.0027 0.0034 0.0067 0.0065 0.0127 0.0163 0.0241 0.0239 0.0268 0.0301 0.0597 0.0698 0.0771 0.0152 0.1011 0.1208 0.1519 0.1608 0.1753 0.1762 0.1986 0.1742 0.1734 0.0386 0.0623 0.0684 0.0424 0.0635 0.4535 0.2851 0.1032 0.1167 0.1104 0.1385 0.1334 0.1401 0.1519 0.2786 0.2879 0.8447 0.7162 0.1840 0.2281 0.2329 0.2391 0.2895 0.2941 0.3582 1.1534 0.3857 0.3511 0.3891 0.4418 0.8112 3.3307 1.0662 7.3299 1.1051 1.6528 1.6474 1.6559 1.6697 1.7135 1.7469 1.7601 1.7657 7.0430 7.2001 7.3310 7.3456 7.3990 7.5547 7.5954 7.7182 7.8476 8.0094 8.4318 8.6101 8.6660 9.2033 9.2173 9.2201 9.2989 0.6041 3.2844 9.7084 5.0767 6.7866 3.7486 5.3809 2.0469 2.9195 1.1155 1.3646 13.2344 13.3644 37.0572 163.4577 14.5067 23.6903 17.1017 74.0024 24.6279 2.5372 128.3162 13.0633 10.2804 103.9785 130.5019 105.3550 168.4904 191.2286 0.3812 41.1256 77.5957 84.2050 39.2552 60.9400 40.2955 159.0036 212.3320 49.1577 51.0635 64.8052 67.8566 29.6718 90.7622 241.8381 66.6740 219.1736 320.0586 619.4203 51.2374 20.3893 734.0775 498.0016 23.9693 262.9366 507.1199 508.4805 801.8462 152.6543 139.1578 91.8447 108.8005 135.0824 170.3418 89.0431 216.5034 203.6940 78.9311 2937.7443 1287.6066 590.5811 783.5435 644.6087 788.9228 549.4702 1406.1446 333.3603 482.8307 212.3722 648.1679 57.4084 194.3098 115.6401 157.2136 -0.02 -0.00 -0.12 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.591386 2.734E-9 5.69E-6 0.2222232 0.2494618 -1012.3419242 -1012.34098 -1012.4281188 23.8669954,-15.8483136,-8.0186818,-5.3936527,-2.7292987,-8.5576499 C01 [X(B1F3H17O9)] -1.5381992 -0.0491777 0.5481495 2.20857 0.0032635 0.0534122 -0.0495582 2.3510777 0.1366972 0.0135775 0.0573693 2.5136214 -1.0131863 0.2484263 -0.2871998 0.2489147 -0.9108628 0.1690296 -0.2856248 0.1954608 -0.8364308 -0.640934 -0.0520437 0.0499118 -0.036188 -1.4378356 -0.2240182 0.0638979 -0.2115329 -0.7647005 -1.1020404 -0.2138561 0.3039629 -0.1991684 -0.7943742 0.0895678 0.3242973 0.1152767 -0.8128862 -1.2646311 -0.0002577 0.0618652 -0.0118382 -1.2068602 -0.1775192 0.0977141 -0.1873472 -1.6613392 0.7706158 0.0749391 -0.3500177 0.084254 0.4534467 -0.1090018 -0.3752042 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; Gaussian 16 2-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1050.8621409667 30 30 30 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) -0.0318744827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433662 0.000000 1.433724 2.300325 0.000000 1.426517 2.310654 2.311368 0.000000 1.429453 2.385497 2.376522 2.329077 0.000000 2.027276 2.711305 2.571821 3.203107 0.984297 0.000000 4.247959 4.581281 5.589658 4.127227 3.436971 4.020404 0.000000 2.722984 2.907569 3.985848 3.297413 1.804792 2.135049 2.138835 0.000000 5.096887 4.533646 5.875629 6.199950 4.433566 3.911466 5.055143 3.473501 0.000000 3.777885 3.930884 5.048246 2.842223 4.014639 4.928721 2.977186 3.583241 6.636878 0.000000 2.933651 3.266650 4.130581 1.881395 3.338582 4.285922 3.215734 3.323996 6.463781 0.971338 0.000000 3.680857 4.330442 2.819911 3.369553 4.844322 5.293913 7.455827 6.351628 8.575109 5.899562 4.965410 0.000000 2.787409 3.501899 1.848479 2.730128 3.940229 4.342471 6.734560 5.484772 7.631652 5.450871 4.491708 0.971577 0.000000 3.950864 4.260613 5.275608 3.177399 3.829506 4.714646 2.119033 3.183290 6.372513 0.982114 1.536108 6.409095 5.885948 0.000000 3.715031 4.383578 3.201214 3.036108 4.878154 5.483043 7.101648 6.245345 8.746518 5.282677 4.388997 0.964783 1.527147 5.842207 0.000000 3.605733 3.532295 4.906011 4.076715 2.787457 3.030375 1.895956 0.983956 3.214445 3.737116 3.724306 7.224931 6.376146 3.262145 7.073162 0.000000 3.575338 3.193441 4.938431 3.926839 3.136447 3.490544 2.262893 1.534303 3.444016 3.299819 3.373270 7.079600 6.275292 3.031183 6.878357 0.979600 0.000000 4.600607 5.106431 5.892392 4.203254 3.875656 4.574082 0.977674 2.923244 6.015144 2.809148 3.117554 7.468785 6.832559 1.834987 7.021528 2.844209 3.130873 0.000000 4.188498 4.948463 5.354153 3.795233 3.380186 4.098700 1.531651 2.862229 6.144990 3.058887 3.082298 6.905281 6.270018 2.176832 6.497479 3.086018 3.511568 0.980419 0.000000 4.836537 4.541553 5.647398 5.906413 3.940399 3.400028 4.485267 2.963924 0.965149 6.368640 6.179066 8.396390 7.440876 5.990652 8.544069 2.761219 3.252022 5.419501 5.475232 0.000000 4.309274 4.041597 5.314413 5.223270 3.410560 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1.923237 4.124893 3.144828 3.396484 3.866252 3.875857 2.817168 4.420132 3.073097 2.884793 5.802677 5.102758 3.441585 5.602267 2.919393 2.119369 4.463618 4.684380 4.535189 3.807892 4.997559 4.702406 5.101757 0.971192 0.000000 3.618300 3.114715 4.968599 3.295589 3.905530 4.597300 3.156640 3.055311 5.325922 1.855954 2.125432 6.318575 5.724530 2.245659 5.900271 2.969196 2.148693 3.534271 3.952976 5.282277 4.388909 5.937187 5.623889 6.227524 0.981106 1.528364 0.000000 3.634560 4.812099 4.397796 3.390776 2.758865 3.397310 3.073320 3.254721 6.459581 4.039085 3.606651 5.902525 5.265349 3.451144 5.638921 3.911693 4.457252 2.814005 1.847498 5.723797 5.061775 4.837519 5.089542 5.559611 5.462014 5.262144 4.948304 0.000000 2.736235 3.914088 3.539117 2.763246 1.780008 2.447954 2.994833 2.548208 5.698054 3.863144 3.300217 5.357971 4.620469 3.402098 5.191887 3.356429 3.875004 3.018984 2.188931 5.016942 4.385985 3.990813 4.268027 4.658421 4.860182 4.538531 4.468682 0.983060 0.000000 3.701519 4.961316 4.330307 3.152825 3.167163 3.909304 3.689503 3.902729 7.203440 3.953312 3.436660 5.371829 4.858035 3.519241 5.021542 4.602597 5.008416 3.282332 2.351147 6.523475 5.842762 5.466499 5.801632 6.094117 5.730678 5.493949 5.118429 0.965092 1.542197 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1127,-.5857,-.1735;.7109,-.7923,-1.5341;2.1414,-1.5455,.1023;1.6931,.7144,-.0834;.0238,-.6812,.7476;-.3219,-1.5982,.8398;-2.1507,1.9804,.7267;-1.5231,.0219,.1393;-3.4962,-2.4618,-1.2761;.1966,3.0299,-.7739;.7965,2.3107,-.5165;4.7928,-.6068,-.0999;3.8764,-.9243,-.0422;-.488,3.0249,-.0697;4.707,.3532,-.1431;-2.3655,.3626,-.2383;-2.0932,.6798,-1.1242;-1.7586,2.7277,1.2203;-1.1656,2.2807,1.8604;-3.4522,-2.173,-.3562;-3.1409,-1.2398,-.3948;-1.1923,-3.1444,.9242;-2.0086,-2.8905,.4364;-.7437,-3.7794,.3522;-1.0277,1.2353,-2.5708;-.4155,.4994,-2.4066;-.64,1.9673,-2.0449;-.0346,1.1619,2.7997;.0307,.4647,2.1098;.8466,1.5538,2.8354; 0.4756531 0.3748965 0.3012570 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 398 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59138600784 -1012.59138601 1 1.009307678087e+03 -4.518077302353e+03 1.445336812290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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. PT269.400S Wed Aug 2 09:53:20 2023 -24.64225 -24.64104 -24.63838 -19.12307 -19.12253 -19.12032 -19.11931 -19.11887 -19.11635 -19.11504 -19.11172 -19.10754 -6.85013 -1.19384 -1.15176 -1.14828 -1.02302 -1.01544 -1.01150 -1.00686 -1.00662 -1.00340 -0.99974 -0.99276 -0.98579 -0.57231 -0.53804 -0.53658 -0.52880 -0.52684 -0.52625 -0.52488 -0.52017 -0.51731 -0.51137 -0.49455 -0.48846 -0.43606 -0.42386 -0.41978 -0.41478 -0.41348 -0.40547 -0.40381 -0.39796 -0.39615 -0.39159 -0.38550 -0.38103 -0.37773 -0.36682 -0.35277 -0.32423 -0.32265 -0.32039 -0.31892 -0.31814 -0.31755 -0.31438 -0.31045 -0.30964 -0.00354 0.01660 0.02503 0.03117 0.06203 0.07366 0.08080 0.08474 0.09462 0.10756 0.11798 0.12318 0.13031 0.13588 0.13829 0.14262 0.14611 0.15582 0.15758 0.16170 0.16456 0.17900 0.18163 0.18216 0.18526 0.18740 0.18979 0.19769 0.19872 0.20709 0.21303 0.22214 0.22558 0.22803 0.23897 0.24030 0.24781 0.24999 0.25621 0.25646 0.26282 0.26708 0.26904 0.27156 0.27443 0.28157 0.28275 0.29236 0.29446 0.30226 0.30915 0.31213 0.31679 0.32277 0.33173 0.35301 0.35719 0.36265 0.36795 0.37699 0.40036 0.40757 0.42542 0.43617 0.45258 0.46334 0.47665 0.48506 0.50338 0.51162 0.51635 0.52081 0.52547 0.53268 0.54033 0.54848 0.55683 0.56022 0.57135 0.58581 0.58855 0.59719 0.60642 0.61878 0.63073 0.64254 0.64763 0.65037 0.67032 0.68836 0.69271 0.70492 0.75432 0.79677 0.94429 0.94810 0.96201 0.96875 0.97383 0.98574 0.99392 0.99885 1.00298 1.00677 1.01404 1.02444 1.03363 1.03442 1.03786 1.05085 1.05518 1.06621 1.06835 1.08810 1.10077 1.10632 1.10861 1.11483 1.12634 1.14161 1.17473 1.17850 1.22019 1.24042 1.25006 1.26232 1.28243 1.29297 1.29677 1.30337 1.31311 1.31823 1.32689 1.33520 1.35237 1.36155 1.36937 1.37022 1.37588 1.38716 1.39475 1.40155 1.40789 1.41929 1.43100 1.43714 1.44735 1.45619 1.46220 1.46654 1.47569 1.47910 1.49417 1.51033 1.51664 1.52406 1.53554 1.53875 1.54919 1.57326 1.58295 1.60068 1.60834 1.62315 1.63823 1.65513 1.67642 1.68307 1.69301 1.71038 1.72998 1.74051 1.75309 1.76500 1.77644 1.79918 1.83957 1.87359 1.98914 2.02258 2.04712 2.04917 2.05727 2.09102 2.13555 2.16884 2.21091 2.24404 2.24953 2.26869 2.30172 2.31195 2.32644 2.35102 2.36301 2.37994 2.41093 2.42783 2.46253 2.48153 2.49997 2.53400 2.59511 2.60824 2.62635 2.65473 2.68490 2.70344 2.71869 2.72505 2.74009 2.74611 2.75743 2.76574 2.78819 2.80013 2.82501 2.88037 3.07079 3.08674 3.09055 3.09800 3.09965 3.10856 3.11822 3.13048 3.13578 3.14288 3.14510 3.14640 3.15007 3.15735 3.16730 3.18053 3.21001 3.21840 3.24410 3.30785 3.32256 3.33383 3.33765 3.34206 3.35409 3.38784 3.39811 3.55499 3.67030 3.69373 3.70244 3.72297 3.73195 3.74391 3.76405 3.79223 3.80627 3.81195 3.81737 3.85255 3.85409 3.85823 3.88044 3.89441 3.90535 3.90705 3.91871 3.92795 3.93237 3.94489 3.94658 3.95526 3.96143 3.99634 4.10188 4.21412 4.23585 4.37387 4.64956 4.66699 4.94343 5.00778 5.02674 5.03834 5.04410 5.04927 5.06611 5.16861 5.20726 5.33411 5.34801 5.37485 5.38173 5.40417 5.43077 5.43812 5.45918 5.49471 5.63841 5.64522 5.65759 5.67231 5.68604 5.69061 5.72485 5.73177 5.76752 6.33209 6.33885 6.39390 6.42705 6.46000 6.50581 6.55697 6.64626 6.66654 14.56733 49.88402 49.89229 49.90044 49.91358 49.91584 49.92626 49.94347 49.97119 49.99360 66.83788 66.85990 66.87206 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.030259 -0.475679 -0.457976 -0.486086 -0.979129 0.490477 0.370844 0.430565 0.307763 -0.730133 0.311271 -0.678238 0.338965 0.393830 0.312465 -0.851312 0.398974 -0.774999 0.398730 -0.724069 0.417730 -0.740864 0.422745 0.313891 -0.734218 0.328628 0.380949 -0.720245 0.396519 0.308342 -1.00000 -2.0252 -3.3846 -1.2984 4.1524 -132.5275 -107.1683 -106.3518 20.7203 13.6043 12.7799 -17.1783 8.1809 8.9974 20.7203 13.6043 12.7799 -101.5830 -113.1668 -0.8644 23.1705 58.4462 -22.6808 21.2892 -21.6757 -23.8764 -10.2430 -3428.4921 -1862.9290 -1147.0375 285.3412 105.5378 71.9813 121.0929 28.4717 73.3620 -777.2581 -540.9189 -495.4176 43.1053 123.9067 80.4525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 02-Aug-2023 0 Wavefunction acidity/ CONF85 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.591386 RMSD=4.133e-09 Dipole=-1.5381989,-0.0491771,0.548149 Quadrupole=23.8669975,-15.8483161,-8.0186814,-5.3936513,-2.7292993,-8.5576528 PG=C01 [X(B1F3H17O9)] 0 -0.1162668429 -1.0678749652 -0.6680623924 0 -1.213266083 -0.4300105348 -1.3352260553 0 -0.3227461589 -2.4809761754 -0.7948488601 0 1.0767126413 -0.7356941036 -1.3761628695 0 0.015978009 -0.6615166017 0.6960195573 0 -0.7115894144 -0.9958217163 1.2684933608 0 1.2530768809 2.5103674558 1.1666669441 0 -0.3318633699 1.0858510407 0.984095197 0 -3.6351677823 1.5054505168 1.9726924456 0 1.8768119714 1.972956831 -1.6944138198 0 1.6974714615 1.0194617976 -1.6476998698 0 1.0966563498 -3.755027209 -2.87186264 0 0.6038769649 -3.3062703491 -2.1649345836 0 2.0753507532 2.2179854036 -0.7643115249 0 1.7462668558 -3.1013965851 -3.157482317 0 -0.5799533139 2.0281041743 1.1211318773 0 -0.7914973529 2.3305866916 0.2137346737 0 2.2227555188 2.5056836438 1.0419775333 0 2.4702733789 1.5877658904 1.2815270559 0 -2.8576084199 1.3276000359 2.5160914567 0 -2.0969949912 1.6776695709 1.9981231204 0 -2.0735263807 -1.3278070838 2.3596066523 0 -2.4429309836 -0.4181067814 2.4289551638 0 -2.7374601176 -1.8335533797 1.8747675225 0 -0.9096785587 2.4001723456 -1.6617831718 0 -1.1532038632 1.4602831657 -1.6845443663 0 0.0666897988 2.3782776902 -1.7555601765 0 2.5783313278 -0.2250958267 1.6208005805 0 1.6747377761 -0.4513305758 1.3065656325 0 3.1703679451 -0.6362543664 0.9790498733 Gaussian 16 2-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1050.8621409667 30 30 30 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) -0.0318744827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433662 0.000000 1.433724 2.300325 0.000000 1.426517 2.310654 2.311368 0.000000 1.429453 2.385497 2.376522 2.329077 0.000000 2.027276 2.711305 2.571821 3.203107 0.984297 0.000000 4.247959 4.581281 5.589658 4.127227 3.436971 4.020404 0.000000 2.722984 2.907569 3.985848 3.297413 1.804792 2.135049 2.138835 0.000000 5.096887 4.533646 5.875629 6.199950 4.433566 3.911466 5.055143 3.473501 0.000000 3.777885 3.930884 5.048246 2.842223 4.014639 4.928721 2.977186 3.583241 6.636878 0.000000 2.933651 3.266650 4.130581 1.881395 3.338582 4.285922 3.215734 3.323996 6.463781 0.971338 0.000000 3.680857 4.330442 2.819911 3.369553 4.844322 5.293913 7.455827 6.351628 8.575109 5.899562 4.965410 0.000000 2.787409 3.501899 1.848479 2.730128 3.940229 4.342471 6.734560 5.484772 7.631652 5.450871 4.491708 0.971577 0.000000 3.950864 4.260613 5.275608 3.177399 3.829506 4.714646 2.119033 3.183290 6.372513 0.982114 1.536108 6.409095 5.885948 0.000000 3.715031 4.383578 3.201214 3.036108 4.878154 5.483043 7.101648 6.245345 8.746518 5.282677 4.388997 0.964783 1.527147 5.842207 0.000000 3.605733 3.532295 4.906011 4.076715 2.787457 3.030375 1.895956 0.983956 3.214445 3.737116 3.724306 7.224931 6.376146 3.262145 7.073162 0.000000 3.575338 3.193441 4.938431 3.926839 3.136447 3.490544 2.262893 1.534303 3.444016 3.299819 3.373270 7.079600 6.275292 3.031183 6.878357 0.979600 0.000000 4.600607 5.106431 5.892392 4.203254 3.875656 4.574082 0.977674 2.923244 6.015144 2.809148 3.117554 7.468785 6.832559 1.834987 7.021528 2.844209 3.130873 0.000000 4.188498 4.948463 5.354153 3.795233 3.380186 4.098700 1.531651 2.862229 6.144990 3.058887 3.082298 6.905281 6.270018 2.176832 6.497479 3.086018 3.511568 0.980419 0.000000 4.836537 4.541553 5.647398 5.906413 3.940399 3.400028 4.485267 2.963924 0.965149 6.368640 6.179066 8.396390 7.440876 5.990652 8.544069 2.761219 3.252022 5.419501 5.475232 0.000000 4.309274 4.041597 5.314413 5.223270 3.410560 3.098268 3.550730 2.119951 1.547993 5.432602 5.303135 7.964318 7.033165 5.033036 8.011891 1.786990 2.305356 4.501118 4.624017 0.984567 0.000000 3.614583 3.898445 3.787561 4.922456 2.752725 1.776405 5.217373 3.278897 3.258186 6.552503 5.982358 6.581013 5.617320 6.288457 6.940800 3.876431 4.430825 5.906762 5.505355 2.773168 3.027228 0.000000 3.927732 3.959959 4.375332 5.193041 3.018037 2.162861 4.881578 2.967510 2.308609 6.432693 5.985704 7.194608 6.223211 6.128687 7.480488 3.341412 3.897403 5.678106 5.429521 1.796397 2.167387 0.984288 0.000000 3.731340 3.820623 3.657438 5.130473 3.216293 2.274536 5.940997 3.886273 3.458962 6.965636 6.341616 6.397109 5.445422 6.822232 6.858190 4.487226 4.887317 6.642760 6.259221 3.227789 3.571288 0.965223 1.548341 0.000000 3.693824 2.865090 4.992161 3.723035 3.973665 4.489826 3.562272 3.010313 4.630144 2.819239 2.950219 6.586058 5.925158 3.122346 6.289549 2.826972 1.880525 4.139275 4.554904 4.732809 3.914926 5.605707 5.198817 5.811403 0.000000 2.915486 1.923237 4.124893 3.144828 3.396484 3.866252 3.875857 2.817168 4.420132 3.073097 2.884793 5.802677 5.102758 3.441585 5.602267 2.919393 2.119369 4.463618 4.684380 4.535189 3.807892 4.997559 4.702406 5.101757 0.971192 0.000000 3.618300 3.114715 4.968599 3.295589 3.905530 4.597300 3.156640 3.055311 5.325922 1.855954 2.125432 6.318575 5.724530 2.245659 5.900271 2.969196 2.148693 3.534271 3.952976 5.282277 4.388909 5.937187 5.623889 6.227524 0.981106 1.528364 0.000000 3.634560 4.812099 4.397796 3.390776 2.758865 3.397310 3.073320 3.254721 6.459581 4.039085 3.606651 5.902525 5.265349 3.451144 5.638921 3.911693 4.457252 2.814005 1.847498 5.723797 5.061775 4.837519 5.089542 5.559611 5.462014 5.262144 4.948304 0.000000 2.736235 3.914088 3.539117 2.763246 1.780008 2.447954 2.994833 2.548208 5.698054 3.863144 3.300217 5.357971 4.620469 3.402098 5.191887 3.356429 3.875004 3.018984 2.188931 5.016942 4.385985 3.990813 4.268027 4.658421 4.860182 4.538531 4.468682 0.983060 0.000000 3.701519 4.961316 4.330307 3.152825 3.167163 3.909304 3.689503 3.902729 7.203440 3.953312 3.436660 5.371829 4.858035 3.519241 5.021542 4.602597 5.008416 3.282332 2.351147 6.523475 5.842762 5.466499 5.801632 6.094117 5.730678 5.493949 5.118429 0.965092 1.542197 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1127,-.5857,-.1735;.7109,-.7923,-1.5341;2.1414,-1.5455,.1023;1.6931,.7144,-.0834;.0238,-.6812,.7476;-.3219,-1.5982,.8398;-2.1507,1.9804,.7267;-1.5231,.0219,.1393;-3.4962,-2.4618,-1.2761;.1966,3.0299,-.7739;.7965,2.3107,-.5165;4.7928,-.6068,-.0999;3.8764,-.9243,-.0422;-.488,3.0249,-.0697;4.707,.3532,-.1431;-2.3655,.3626,-.2383;-2.0932,.6798,-1.1242;-1.7586,2.7277,1.2203;-1.1656,2.2807,1.8604;-3.4522,-2.173,-.3562;-3.1409,-1.2398,-.3948;-1.1923,-3.1444,.9242;-2.0086,-2.8905,.4364;-.7437,-3.7794,.3522;-1.0277,1.2353,-2.5708;-.4155,.4994,-2.4066;-.64,1.9673,-2.0449;-.0346,1.1619,2.7997;.0307,.4647,2.1098;.8466,1.5538,2.8354; 0.4756531 0.3748965 0.3012570 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= 388 RedAO= T EigKep= 1.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 398 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59138600784 -1012.59138601 1 1.009307678087e+03 -4.518077302353e+03 1.445336812290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774540856 LenY= 3774379614 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. PT9776.800S Wed Aug 2 10:04:13 2023 -24.64225 -24.64104 -24.63838 -19.12307 -19.12253 -19.12032 -19.11931 -19.11887 -19.11635 -19.11504 -19.11172 -19.10754 -6.85013 -1.19384 -1.15176 -1.14828 -1.02302 -1.01544 -1.01150 -1.00686 -1.00662 -1.00340 -0.99974 -0.99276 -0.98579 -0.57231 -0.53804 -0.53658 -0.52880 -0.52684 -0.52625 -0.52488 -0.52017 -0.51731 -0.51137 -0.49455 -0.48846 -0.43606 -0.42386 -0.41978 -0.41478 -0.41348 -0.40547 -0.40381 -0.39796 -0.39615 -0.39159 -0.38550 -0.38103 -0.37773 -0.36682 -0.35277 -0.32423 -0.32265 -0.32039 -0.31892 -0.31814 -0.31755 -0.31438 -0.31045 -0.30964 -0.00354 0.01660 0.02503 0.03117 0.06203 0.07366 0.08080 0.08474 0.09462 0.10756 0.11798 0.12318 0.13031 0.13588 0.13829 0.14262 0.14611 0.15582 0.15758 0.16170 0.16456 0.17900 0.18163 0.18216 0.18526 0.18740 0.18979 0.19769 0.19872 0.20709 0.21303 0.22214 0.22558 0.22803 0.23897 0.24030 0.24781 0.24999 0.25621 0.25646 0.26282 0.26708 0.26904 0.27156 0.27443 0.28157 0.28275 0.29236 0.29446 0.30226 0.30915 0.31213 0.31679 0.32277 0.33173 0.35301 0.35719 0.36265 0.36795 0.37699 0.40036 0.40757 0.42542 0.43617 0.45258 0.46334 0.47665 0.48506 0.50338 0.51162 0.51635 0.52081 0.52547 0.53268 0.54033 0.54848 0.55683 0.56022 0.57135 0.58581 0.58855 0.59719 0.60642 0.61878 0.63073 0.64254 0.64763 0.65037 0.67032 0.68836 0.69271 0.70492 0.75432 0.79677 0.94429 0.94810 0.96201 0.96875 0.97383 0.98574 0.99392 0.99885 1.00298 1.00677 1.01404 1.02444 1.03363 1.03442 1.03786 1.05085 1.05518 1.06621 1.06835 1.08810 1.10077 1.10632 1.10861 1.11483 1.12634 1.14161 1.17473 1.17850 1.22019 1.24042 1.25006 1.26232 1.28243 1.29297 1.29677 1.30337 1.31311 1.31823 1.32689 1.33520 1.35237 1.36155 1.36937 1.37022 1.37588 1.38716 1.39475 1.40155 1.40789 1.41929 1.43100 1.43714 1.44735 1.45619 1.46220 1.46654 1.47569 1.47910 1.49417 1.51033 1.51664 1.52406 1.53554 1.53875 1.54919 1.57326 1.58295 1.60068 1.60834 1.62315 1.63823 1.65513 1.67642 1.68307 1.69301 1.71038 1.72998 1.74051 1.75309 1.76500 1.77644 1.79918 1.83957 1.87359 1.98914 2.02258 2.04712 2.04917 2.05727 2.09102 2.13555 2.16884 2.21091 2.24404 2.24953 2.26869 2.30172 2.31195 2.32644 2.35102 2.36301 2.37994 2.41093 2.42783 2.46253 2.48153 2.49997 2.53400 2.59511 2.60824 2.62635 2.65473 2.68490 2.70344 2.71869 2.72505 2.74009 2.74611 2.75743 2.76574 2.78819 2.80013 2.82501 2.88037 3.07079 3.08674 3.09055 3.09800 3.09965 3.10856 3.11822 3.13048 3.13578 3.14288 3.14510 3.14640 3.15007 3.15735 3.16730 3.18053 3.21001 3.21840 3.24410 3.30785 3.32256 3.33383 3.33765 3.34206 3.35409 3.38784 3.39811 3.55499 3.67030 3.69373 3.70244 3.72297 3.73195 3.74391 3.76405 3.79223 3.80627 3.81195 3.81737 3.85255 3.85409 3.85823 3.88044 3.89441 3.90535 3.90705 3.91871 3.92795 3.93237 3.94489 3.94658 3.95526 3.96143 3.99634 4.10188 4.21412 4.23585 4.37387 4.64956 4.66699 4.94343 5.00778 5.02674 5.03834 5.04410 5.04927 5.06611 5.16861 5.20726 5.33411 5.34801 5.37485 5.38173 5.40417 5.43077 5.43812 5.45918 5.49471 5.63841 5.64522 5.65759 5.67231 5.68604 5.69061 5.72485 5.73177 5.76752 6.33209 6.33885 6.39390 6.42705 6.46000 6.50581 6.55697 6.64626 6.66654 14.56733 49.88402 49.89229 49.90044 49.91358 49.91584 49.92626 49.94347 49.97119 49.99360 66.83788 66.85990 66.87206 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.030259 -0.475679 -0.457976 -0.486086 -0.979129 0.490477 0.370844 0.430565 0.307763 -0.730133 0.311271 -0.678238 0.338965 0.393830 0.312465 -0.851312 0.398974 -0.774999 0.398730 -0.724069 0.417730 -0.740864 0.422745 0.313891 -0.734218 0.328628 0.380949 -0.720245 0.396519 0.308342 -1.00000 -2.0252 -3.3846 -1.2984 4.1524 -132.5275 -107.1683 -106.3518 20.7203 13.6043 12.7799 -17.1783 8.1809 8.9974 20.7203 13.6043 12.7799 -101.5830 -113.1668 -0.8644 23.1705 58.4462 -22.6808 21.2892 -21.6757 -23.8764 -10.2430 -3428.4921 -1862.9290 -1147.0375 285.3412 105.5378 71.9813 121.0929 28.4717 73.3620 -777.2581 -540.9189 -495.4176 43.1053 123.9067 80.4525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 02-Aug-2023 0 Wavefunction acidity/CONF85 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.591386 RMSD=4.133e-09 Dipole=-1.5381989,-0.0491771,0.548149 Quadrupole=23.8669975,-15.8483161,-8.0186814,-5.3936513,-2.7292993,-8.5576528 PG=C01 [X(B1F3H17O9)] 0 -0.1162668429 -1.0678749652 -0.6680623924 0 -1.213266083 -0.4300105348 -1.3352260553 0 -0.3227461589 -2.4809761754 -0.7948488601 0 1.0767126413 -0.7356941036 -1.3761628695 0 0.015978009 -0.6615166017 0.6960195573 0 -0.7115894144 -0.9958217163 1.2684933608 0 1.2530768809 2.5103674558 1.1666669441 0 -0.3318633699 1.0858510407 0.984095197 0 -3.6351677823 1.5054505168 1.9726924456 0 1.8768119714 1.972956831 -1.6944138198 0 1.6974714615 1.0194617976 -1.6476998698 0 1.0966563498 -3.755027209 -2.87186264 0 0.6038769649 -3.3062703491 -2.1649345836 0 2.0753507532 2.2179854036 -0.7643115249 0 1.7462668558 -3.1013965851 -3.157482317 0 -0.5799533139 2.0281041743 1.1211318773 0 -0.7914973529 2.3305866916 0.2137346737 0 2.2227555188 2.5056836438 1.0419775333 0 2.4702733789 1.5877658904 1.2815270559 0 -2.8576084199 1.3276000359 2.5160914567 0 -2.0969949912 1.6776695709 1.9981231204 0 -2.0735263807 -1.3278070838 2.3596066523 0 -2.4429309836 -0.4181067814 2.4289551638 0 -2.7374601176 -1.8335533797 1.8747675225 0 -0.9096785587 2.4001723456 -1.6617831718 0 -1.1532038632 1.4602831657 -1.6845443663 0 0.0666897988 2.3782776902 -1.7555601765 0 2.5783313278 -0.2250958267 1.6208005805 0 1.6747377761 -0.4513305758 1.3065656325 0 3.1703679451 -0.6362543664 0.9790498733 Gaussian 16 2-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1163,-1.0679,-.6681;-1.2133,-.43,-1.3352;-.3227,-2.481,-.7948;1.0767,-.7357,-1.3762;.016,-.6615,.696;-.7116,-.9958,1.2685;1.2531,2.5104,1.1667;-.3319,1.0859,.9841;-3.6352,1.5055,1.9727;1.8768,1.973,-1.6944;1.6975,1.0195,-1.6477;1.0967,-3.755,-2.8719;.6039,-3.3063,-2.1649;2.0754,2.218,-.7643;1.7463,-3.1014,-3.1575;-.58,2.0281,1.1211;-.7915,2.3306,.2137;2.2228,2.5057,1.042;2.4703,1.5878,1.2815;-2.8576,1.3276,2.5161;-2.097,1.6777,1.9981;-2.0735,-1.3278,2.3596;-2.4429,-.4181,2.429;-2.7375,-1.8336,1.8748;-.9097,2.4002,-1.6618;-1.1532,1.4603,-1.6845;.0667,2.3783,-1.7556;2.5783,-.2251,1.6208;1.6747,-.4513,1.3066;3.1704,-.6363,.979; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF85 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1050.8621409667 30 30 30 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) -0.0318744827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433662 0.000000 1.433724 2.300325 0.000000 1.426517 2.310654 2.311368 0.000000 1.429453 2.385497 2.376522 2.329077 0.000000 2.027276 2.711305 2.571821 3.203107 0.984297 0.000000 4.247959 4.581281 5.589658 4.127227 3.436971 4.020404 0.000000 2.722984 2.907569 3.985848 3.297413 1.804792 2.135049 2.138835 0.000000 5.096887 4.533646 5.875629 6.199950 4.433566 3.911466 5.055143 3.473501 0.000000 3.777885 3.930884 5.048246 2.842223 4.014639 4.928721 2.977186 3.583241 6.636878 0.000000 2.933651 3.266650 4.130581 1.881395 3.338582 4.285922 3.215734 3.323996 6.463781 0.971338 0.000000 3.680857 4.330442 2.819911 3.369553 4.844322 5.293913 7.455827 6.351628 8.575109 5.899562 4.965410 0.000000 2.787409 3.501899 1.848479 2.730128 3.940229 4.342471 6.734560 5.484772 7.631652 5.450871 4.491708 0.971577 0.000000 3.950864 4.260613 5.275608 3.177399 3.829506 4.714646 2.119033 3.183290 6.372513 0.982114 1.536108 6.409095 5.885948 0.000000 3.715031 4.383578 3.201214 3.036108 4.878154 5.483043 7.101648 6.245345 8.746518 5.282677 4.388997 0.964783 1.527147 5.842207 0.000000 3.605733 3.532295 4.906011 4.076715 2.787457 3.030375 1.895956 0.983956 3.214445 3.737116 3.724306 7.224931 6.376146 3.262145 7.073162 0.000000 3.575338 3.193441 4.938431 3.926839 3.136447 3.490544 2.262893 1.534303 3.444016 3.299819 3.373270 7.079600 6.275292 3.031183 6.878357 0.979600 0.000000 4.600607 5.106431 5.892392 4.203254 3.875656 4.574082 0.977674 2.923244 6.015144 2.809148 3.117554 7.468785 6.832559 1.834987 7.021528 2.844209 3.130873 0.000000 4.188498 4.948463 5.354153 3.795233 3.380186 4.098700 1.531651 2.862229 6.144990 3.058887 3.082298 6.905281 6.270018 2.176832 6.497479 3.086018 3.511568 0.980419 0.000000 4.836537 4.541553 5.647398 5.906413 3.940399 3.400028 4.485267 2.963924 0.965149 6.368640 6.179066 8.396390 7.440876 5.990652 8.544069 2.761219 3.252022 5.419501 5.475232 0.000000 4.309274 4.041597 5.314413 5.223270 3.410560 3.098268 3.550730 2.119951 1.547993 5.432602 5.303135 7.964318 7.033165 5.033036 8.011891 1.786990 2.305356 4.501118 4.624017 0.984567 0.000000 3.614583 3.898445 3.787561 4.922456 2.752725 1.776405 5.217373 3.278897 3.258186 6.552503 5.982358 6.581013 5.617320 6.288457 6.940800 3.876431 4.430825 5.906762 5.505355 2.773168 3.027228 0.000000 3.927732 3.959959 4.375332 5.193041 3.018037 2.162861 4.881578 2.967510 2.308609 6.432693 5.985704 7.194608 6.223211 6.128687 7.480488 3.341412 3.897403 5.678106 5.429521 1.796397 2.167387 0.984288 0.000000 3.731340 3.820623 3.657438 5.130473 3.216293 2.274536 5.940997 3.886273 3.458962 6.965636 6.341616 6.397109 5.445422 6.822232 6.858190 4.487226 4.887317 6.642760 6.259221 3.227789 3.571288 0.965223 1.548341 0.000000 3.693824 2.865090 4.992161 3.723035 3.973665 4.489826 3.562272 3.010313 4.630144 2.819239 2.950219 6.586058 5.925158 3.122346 6.289549 2.826972 1.880525 4.139275 4.554904 4.732809 3.914926 5.605707 5.198817 5.811403 0.000000 2.915486 1.923237 4.124893 3.144828 3.396484 3.866252 3.875857 2.817168 4.420132 3.073097 2.884793 5.802677 5.102758 3.441585 5.602267 2.919393 2.119369 4.463618 4.684380 4.535189 3.807892 4.997559 4.702406 5.101757 0.971192 0.000000 3.618300 3.114715 4.968599 3.295589 3.905530 4.597300 3.156640 3.055311 5.325922 1.855954 2.125432 6.318575 5.724530 2.245659 5.900271 2.969196 2.148693 3.534271 3.952976 5.282277 4.388909 5.937187 5.623889 6.227524 0.981106 1.528364 0.000000 3.634560 4.812099 4.397796 3.390776 2.758865 3.397310 3.073320 3.254721 6.459581 4.039085 3.606651 5.902525 5.265349 3.451144 5.638921 3.911693 4.457252 2.814005 1.847498 5.723797 5.061775 4.837519 5.089542 5.559611 5.462014 5.262144 4.948304 0.000000 2.736235 3.914088 3.539117 2.763246 1.780008 2.447954 2.994833 2.548208 5.698054 3.863144 3.300217 5.357971 4.620469 3.402098 5.191887 3.356429 3.875004 3.018984 2.188931 5.016942 4.385985 3.990813 4.268027 4.658421 4.860182 4.538531 4.468682 0.983060 0.000000 3.701519 4.961316 4.330307 3.152825 3.167163 3.909304 3.689503 3.902729 7.203440 3.953312 3.436660 5.371829 4.858035 3.519241 5.021542 4.602597 5.008416 3.282332 2.351147 6.523475 5.842762 5.466499 5.801632 6.094117 5.730678 5.493949 5.118429 0.965092 1.542197 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1127,-.5857,-.1735;.7109,-.7923,-1.5341;2.1414,-1.5455,.1023;1.6931,.7144,-.0834;.0238,-.6812,.7476;-.3219,-1.5982,.8398;-2.1507,1.9804,.7267;-1.5231,.0219,.1393;-3.4962,-2.4618,-1.2761;.1966,3.0299,-.7739;.7965,2.3107,-.5165;4.7928,-.6068,-.0999;3.8764,-.9243,-.0422;-.488,3.0249,-.0697;4.707,.3532,-.1431;-2.3655,.3626,-.2383;-2.0932,.6798,-1.1242;-1.7586,2.7277,1.2203;-1.1656,2.2807,1.8604;-3.4522,-2.173,-.3562;-3.1409,-1.2398,-.3948;-1.1923,-3.1444,.9242;-2.0086,-2.8905,.4364;-.7437,-3.7794,.3522;-1.0277,1.2353,-2.5708;-.4155,.4994,-2.4066;-.64,1.9673,-2.0449;-.0346,1.1619,2.7997;.0307,.4647,2.1098;.8466,1.5538,2.8354; 0.4756531 0.3748965 0.3012570 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= 660 RedAO= T EigKep= 3.74D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 724 721 724 724 724 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59787635540 -1012.63693807249 -0.039061717098 -1012.63712487757 -0.000186805079 -1012.63728329480 -0.000158417231 -1012.63729466193 -0.000011367128 -1012.63729570833 -0.000001046402 -1012.63729574113 -0.000000032800 -1012.63729575578 -0.000000014642 -1012.63729575583 -0.000000000055 -1012.63729576 9 1.009173907190e+03 -4.518556126586e+03 1.445903497672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773765428 LenY= 3773220046 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. 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1.24699 1.26228 1.26628 1.27316 1.27697 1.29371 1.29681 1.29837 1.31285 1.31573 1.32763 1.33811 1.34566 1.35717 1.36323 1.37613 1.38925 1.39294 1.39609 1.40799 1.42141 1.42990 1.43438 1.44646 1.45607 1.46759 1.47508 1.48763 1.49606 1.50595 1.51039 1.51856 1.53602 1.53815 1.55132 1.55475 1.56748 1.57600 1.58050 1.59298 1.60058 1.62045 1.62374 1.63842 1.66080 1.66697 1.67105 1.68472 1.69382 1.71341 1.72568 1.73426 1.76066 1.77204 1.80325 1.80969 1.81381 1.83588 1.86985 1.87788 1.90763 1.91176 1.94606 1.95288 1.96994 1.99621 2.01505 2.03363 2.04092 2.05748 2.12264 2.14677 2.16515 2.18666 2.19888 2.21676 2.22900 2.23563 2.24835 2.26459 2.28240 2.29189 2.31793 2.33270 2.34311 2.36069 2.38934 2.44250 2.54775 2.56634 2.62411 2.67237 2.69620 2.71248 2.71828 2.73324 2.75367 2.75494 2.76797 2.77867 2.78583 2.80217 2.81706 2.82197 2.84839 2.86279 2.87996 2.88679 2.90057 2.92884 2.98434 3.09264 3.10119 3.11811 3.13449 3.14406 3.15384 3.16903 3.17879 3.19743 3.21023 3.22345 3.23293 3.24649 3.26026 3.26548 3.28407 3.30805 3.32772 3.34789 3.35411 3.36066 3.36593 3.38612 3.38979 3.39808 3.41282 3.41810 3.44490 3.44950 3.45727 3.47479 3.48553 3.49092 3.49214 3.50603 3.51067 3.51438 3.54941 3.55889 3.56967 3.58889 3.59846 3.60886 3.62604 3.67012 3.72656 3.78170 3.80510 3.81087 3.82999 3.85156 3.89615 3.90946 3.92235 3.93703 3.97144 3.97657 4.02636 4.03671 4.05449 4.06864 4.07833 4.12205 4.14306 4.15515 4.15962 4.16429 4.17696 4.18765 4.20729 4.21447 4.25098 4.25924 4.28738 4.31638 4.34096 4.34738 4.35708 4.36115 4.37006 4.38933 4.42154 4.44032 4.64034 4.65218 4.65603 4.66628 4.67313 4.69515 4.70628 4.72645 4.72807 4.73794 4.75109 4.78073 4.78500 4.79067 4.80219 4.81390 4.82177 4.84811 4.85603 4.86646 4.88512 4.90111 4.90834 4.91742 4.92360 4.93409 4.94046 4.96222 4.96819 4.99689 5.00606 5.01565 5.02077 5.02606 5.02990 5.03800 5.04148 5.04563 5.05786 5.08199 5.10688 5.11446 5.13857 5.16006 5.16204 5.18833 5.19737 5.20508 5.21706 5.23187 5.23610 5.26001 5.26441 5.27508 5.28132 5.28983 5.29598 5.31127 5.31242 5.33152 5.33529 5.34251 5.34746 5.35324 5.36678 5.38581 5.39225 5.40137 5.41202 5.42472 5.43330 5.43713 5.44142 5.45055 5.46434 5.47090 5.48109 5.49250 5.54129 5.55693 5.58660 5.59331 5.59386 5.59979 5.60318 5.60684 5.61373 5.61793 5.63703 5.64270 5.65675 5.67907 5.68511 5.69822 5.70996 5.73303 5.75096 5.76574 5.78777 5.80267 5.81849 5.83628 5.85899 5.89571 5.90510 5.92286 5.93889 5.96698 6.01770 6.15819 6.46514 6.50060 6.53381 6.55520 6.59650 6.62241 6.65429 6.65972 6.66134 6.68741 6.69562 6.72349 6.75405 6.77748 6.82254 6.86098 6.87450 6.93545 6.95621 6.96541 6.96744 6.98020 6.99265 6.99473 7.01006 7.01282 7.02000 7.02785 7.03990 7.05883 7.07515 7.07981 7.09443 7.09940 7.12284 7.13122 7.14735 7.17469 7.23931 7.32017 7.37502 7.41332 7.44890 7.47491 7.65904 8.06454 8.08471 14.32126 14.34105 14.36821 14.37291 14.37569 14.38005 14.38263 14.38872 14.38996 14.39070 14.39616 14.39984 14.40315 14.40720 14.41019 14.41872 14.43821 14.44428 14.44959 14.45697 14.46504 14.47289 14.48325 14.49240 14.53816 14.54975 14.63328 14.64266 14.67768 14.68295 14.68893 14.70634 14.70886 14.71480 14.71952 14.77836 14.99294 15.06691 15.07090 15.08218 15.09031 15.09389 15.09625 15.09858 15.09981 16.04296 19.36135 19.36664 19.37977 19.38698 19.39229 19.40960 19.41606 19.43848 19.47100 19.51196 19.53159 19.57340 19.60110 19.63997 19.66794 50.01541 50.01660 50.03717 50.05101 50.05321 50.06400 50.06999 50.09226 50.22914 67.00358 67.06825 67.08235 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.377333 -0.530406 -0.518090 -0.539405 -1.238223 0.550133 0.372040 0.557833 0.281879 -0.784649 0.353485 -0.742073 0.397966 0.411939 0.308718 -0.916590 0.377520 -0.808660 0.421450 -0.777088 0.492825 -0.780469 0.486704 0.282747 -0.787840 0.352002 0.406488 -0.796589 0.500944 0.288075 -1.00000 -2.1638 -3.2889 -1.1657 4.1059 -130.0590 -105.4467 -105.0175 19.8116 13.1292 12.1123 -16.5513 8.0610 8.4903 19.8116 13.1292 12.1123 -96.6959 -108.0647 -0.3984 21.7337 55.3550 -21.8912 19.3501 -20.6131 -22.9354 -9.5216 -3348.3723 -1837.8961 -1129.4708 271.7634 100.3898 66.2169 115.0007 28.8304 71.0410 -763.8804 -537.9451 -487.6780 40.9302 118.8904 77.5324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 LAMSABHI 02-Aug-2023 0 Single Point acidity/ CONF85water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6372958 RMSD=8.422e-09 Dipole=-1.4968682,-0.0054373,0.6072674 Quadrupole=22.8406616,-15.0695164,-7.7711452,-5.0972692,-2.707966,-8.3080092 PG=C01 [X(B1F3H17O9)] 0 -0.1162668429 -1.0678749652 -0.6680623924 0 -1.213266083 -0.4300105348 -1.3352260553 0 -0.3227461589 -2.4809761754 -0.7948488601 0 1.0767126413 -0.7356941036 -1.3761628695 0 0.015978009 -0.6615166017 0.6960195573 0 -0.7115894144 -0.9958217163 1.2684933608 0 1.2530768809 2.5103674558 1.1666669441 0 -0.3318633699 1.0858510407 0.984095197 0 -3.6351677823 1.5054505168 1.9726924456 0 1.8768119714 1.972956831 -1.6944138198 0 1.6974714615 1.0194617976 -1.6476998698 0 1.0966563498 -3.755027209 -2.87186264 0 0.6038769649 -3.3062703491 -2.1649345836 0 2.0753507532 2.2179854036 -0.7643115249 0 1.7462668558 -3.1013965851 -3.157482317 0 -0.5799533139 2.0281041743 1.1211318773 0 -0.7914973529 2.3305866916 0.2137346737 0 2.2227555188 2.5056836438 1.0419775333 0 2.4702733789 1.5877658904 1.2815270559 0 -2.8576084199 1.3276000359 2.5160914567 0 -2.0969949912 1.6776695709 1.9981231204 0 -2.0735263807 -1.3278070838 2.3596066523 0 -2.4429309836 -0.4181067814 2.4289551638 0 -2.7374601176 -1.8335533797 1.8747675225 0 -0.9096785587 2.4001723456 -1.6617831718 0 -1.1532038632 1.4602831657 -1.6845443663 0 0.0666897988 2.3782776902 -1.7555601765 0 2.5783313278 -0.2250958267 1.6208005805 0 1.6747377761 -0.4513305758 1.3065656325 0 3.1703679451 -0.6362543664 0.9790498733