Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 9Agua-BF3 CONF32 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6845;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4074,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6208;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212135/Gau-27744.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212135/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF3 #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 9Agua-BF3 CONF32 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.3916 1.3899 1.4049 1.4857 1.0524 1.0575 1.4325 1.4198 1.802 0.978 0.963 0.964 0.986 0.9846 1.7123 0.985 0.9842 1.7186 1.7523 1.7629 0.9893 1.7023 0.9632 1.7115 0.9632 0.9626 0.9887 1.8024 0.9637 0.9626 0.9646 0.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 110.1119 109.6669 108.476 109.2936 108.3057 110.9691 114.9539 117.0442 109.8244 164.9613 108.5485 105.3622 105.6887 108.1062 104.4856 104.9998 126.3964 93.9702 102.1329 118.209 106.6652 107.3418 104.1389 96.9712 104.1712 101.2937 103.6043 101.3194 117.1288 112.7224 97.6234 106.3959 120.4971 101.5554 97.8334 104.9513 103.9935 101.4665 96.5499 104.4045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 13 17 19 23 5 5 11 13 11 13 17 19 23 6 7 12 14 15 16 18 25 31 6 7 12 14 15 16 18 25 31 13 11 17 23 26 21 29 23 29 13 11 17 23 26 21 29 23 29 8 23 4 4 1 1 1 2 1 8 23 4 4 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.8944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.252 179.2563 175.7984 172.4278 174.194 176.318 172.4526 175.3383 181.0759 181.8856 184.6812 181.0817 179.5359 177.7442 189.9798 175.4541 167.6224 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 7 7 15 15 15 7 7 12 12 6 6 14 14 6 6 6 16 16 16 8 8 9 9 12 12 8 8 8 20 20 20 14 14 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 17 17 17 17 17 17 26 26 26 26 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 8 9 18 8 9 18 27 28 27 28 10 22 10 22 24 25 31 24 25 31 30 31 30 31 30 31 14 24 31 14 24 31 18 30 18 30 18 30 177.2448 -51.6433 57.746 -171.1421 -62.2204 68.8914 -71.1871 41.9971 63.2581 176.4423 99.1714 -12.132 -35.5282 -146.8316 -166.0329 64.189 -44.5063 -81.7226 24.8452 -94.0745 130.5875 9.4072 152.6463 17.3083 -103.872 -17.1291 88.9243 96.1171 -157.8295 67.029 -38.8462 -45.192 -151.0672 -173.4125 61.3274 -44.0551 -63.5806 171.1593 65.7768 121.9747 16.6444 -103.3642 151.3054 26.0701 -79.2603 -87.1149 140.1224 13.7527 18.5516 -114.2111 119.4192 97.3989 -4.0491 -132.8096 125.7423 -16.7603 -118.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1065.1231290266 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 49 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00136 0.00217 0.00273 0.00335 0.00394 0.00477 0.00560 0.00622 0.00824 0.00887 0.01088 0.01176 0.01454 0.01470 0.01705 0.01760 0.02072 0.02448 0.02888 0.02984 0.03313 0.03574 0.03871 0.04043 0.04176 0.04408 0.04546 0.05071 0.05242 0.05445 0.05572 0.05924 0.06145 0.06510 0.06664 0.06789 0.06959 0.07069 0.07177 0.07498 0.07745 0.07790 0.07971 0.08337 0.08875 0.09267 0.09509 0.09733 0.09983 0.11037 0.11990 0.12238 0.12553 0.13713 0.14143 0.15856 0.16200 0.18257 0.20620 0.22024 0.24750 0.27051 0.32094 0.36279 0.38133 0.42193 0.44124 0.45649 0.46739 0.47463 0.48766 0.48923 0.49508 0.50127 0.51325 0.51644 0.53544 0.54170 0.54665 0.54846 0.54847 0.54918 0.54980 0.56034 0.56712 0.64770 -2.26100306e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.65789 2.65595 2.66976 2.80751 1.96450 1.96098 2.81616 2.82838 3.39163 1.85421 1.82328 1.82603 1.85881 1.85743 3.34265 1.85928 1.85830 3.31634 3.40827 3.40966 1.86516 3.34178 1.82452 3.32872 1.83394 1.82326 1.86415 3.47042 1.83464 1.82460 1.83287 1.84958 1.92596 1.90882 1.89554 1.90984 1.89088 1.93279 2.00526 1.99994 1.91540 2.93116 1.88327 1.78100 1.84678 1.90226 1.78677 1.83615 2.21005 1.53199 1.83666 2.12031 1.86938 1.84858 1.83092 1.69048 1.91465 1.83916 1.82427 1.63756 2.08529 2.04611 1.43733 1.86532 2.17490 1.82704 1.64292 1.94775 1.83231 1.75409 1.68596 1.84574 3.19275 3.19300 3.10269 3.04297 2.89997 2.93755 3.03232 2.98421 3.14133 3.15519 3.13316 3.26027 3.17788 3.10315 3.16548 3.36811 3.04185 2.91594 2.96355 -1.07768 0.87129 3.11325 -1.22333 1.01863 -1.23377 0.70263 1.06547 3.00188 1.87992 -0.05868 -0.41414 -2.35274 -2.66303 1.37756 -0.47064 -1.71213 0.25212 -1.70557 2.26238 0.12327 2.67756 0.36232 -1.77678 -0.09364 1.75579 1.82574 -2.60802 1.50636 -0.32671 -0.44769 -2.28076 -3.12410 0.82238 -0.94955 -1.24993 2.69654 0.92461 2.01179 0.15471 -1.85827 2.56784 0.45331 -1.40377 -1.39838 2.41266 0.09064 0.47115 -2.00099 1.96016 1.92904 0.17268 -2.21373 2.31309 -0.10645 -1.86282 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00013 -0.00002 0.00009 -0.00020 0.00005 0.00028 -0.00017 -0.00077 -0.00047 0.00004 0.00000 0.00001 -0.00000 0.00006 0.00015 -0.00006 0.00008 0.00041 -0.00085 -0.00100 0.00002 -0.00058 -0.00000 0.00174 0.00002 0.00000 -0.00014 0.00182 0.00001 -0.00000 0.00000 -0.00009 -0.00004 -0.00006 0.00005 -0.00008 0.00009 0.00005 0.00010 0.00034 0.00042 0.00156 -0.00021 0.00023 0.00012 0.00036 -0.00040 0.00010 -0.00127 0.00301 -0.00165 0.00034 0.00006 -0.00045 -0.00018 -0.00068 -0.00146 0.00188 -0.00002 0.00068 0.00111 0.00194 -0.00133 -0.00006 -0.00064 -0.00143 -0.00002 0.00072 0.00005 0.00123 0.00109 0.00008 0.00006 -0.00004 0.00011 0.00031 0.00007 0.00014 -0.00014 -0.00081 0.00123 0.00006 0.00038 0.00031 -0.00037 0.00011 0.00087 0.00050 0.00080 -0.00007 0.00058 0.00162 0.00056 0.00159 0.00057 0.00160 -0.00046 -0.00024 0.00048 0.00070 0.00074 0.00069 -0.00023 -0.00027 -0.01527 -0.01782 -0.01810 0.01870 0.01688 0.00101 -0.00001 0.00001 0.00070 -0.00031 -0.00030 0.00031 0.00044 0.00021 0.00035 -0.00036 -0.00068 -0.00078 -0.00109 0.00220 -0.00140 0.00094 0.00202 -0.00158 0.00076 0.00319 0.00282 0.00027 -0.00010 0.00047 0.00010 0.00086 -0.00279 -0.00116 0.00008 -0.00357 -0.00194 0.00024 -0.00143 0.00052 -0.00115 -0.00163 -0.00330 -0.00016 0.00005 -0.00011 0.00023 -0.00009 -0.00025 0.00032 0.00072 0.00044 -0.00004 -0.00000 -0.00000 0.00002 -0.00007 -0.00029 0.00005 -0.00007 -0.00033 0.00095 0.00103 -0.00002 0.00044 0.00000 -0.00163 -0.00001 -0.00000 0.00013 -0.00141 -0.00002 0.00000 -0.00000 0.00006 0.00005 0.00008 -0.00005 0.00008 -0.00010 -0.00006 -0.00016 -0.00043 -0.00045 -0.00154 0.00035 -0.00017 -0.00009 -0.00023 0.00031 -0.00011 0.00134 -0.00277 0.00177 -0.00068 -0.00005 0.00037 0.00018 0.00071 0.00161 -0.00190 0.00000 -0.00072 -0.00105 -0.00189 0.00120 0.00002 0.00078 0.00134 -0.00006 -0.00076 -0.00005 -0.00105 -0.00095 -0.00008 -0.00001 0.00000 -0.00005 -0.00032 -0.00010 0.00001 0.00009 0.00085 -0.00121 -0.00004 -0.00036 -0.00018 0.00043 -0.00014 -0.00093 -0.00040 -0.00073 -0.00010 -0.00051 -0.00174 -0.00049 -0.00171 -0.00049 -0.00171 0.00043 0.00032 -0.00071 -0.00082 -0.00072 -0.00065 0.00045 0.00052 0.01690 0.01964 0.01995 -0.02083 -0.01884 -0.00085 0.00006 0.00032 -0.00072 0.00018 0.00044 -0.00028 -0.00045 -0.00001 -0.00018 0.00029 0.00062 0.00058 0.00091 -0.00227 0.00123 -0.00092 -0.00217 0.00133 -0.00082 -0.00323 -0.00290 -0.00008 0.00024 -0.00075 -0.00043 -0.00033 0.00325 0.00152 0.00051 0.00409 0.00236 -0.00023 0.00123 -0.00048 0.00098 0.00159 0.00305 -0.00003 0.00003 -0.00002 0.00003 -0.00004 0.00002 0.00014 -0.00005 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00014 -0.00001 0.00000 0.00009 0.00010 0.00003 0.00001 -0.00013 -0.00000 0.00010 0.00000 0.00000 -0.00001 0.00041 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00006 -0.00009 -0.00003 0.00004 0.00015 0.00005 0.00003 0.00013 -0.00009 -0.00002 0.00007 0.00026 0.00011 -0.00034 0.00001 -0.00008 0.00001 0.00004 0.00015 -0.00002 -0.00001 -0.00004 0.00006 0.00006 -0.00014 -0.00004 0.00014 -0.00010 -0.00008 -0.00004 0.00000 0.00018 0.00015 0.00000 0.00005 -0.00003 0.00006 0.00000 -0.00004 0.00015 -0.00005 0.00004 0.00001 0.00002 0.00001 0.00013 0.00006 -0.00003 -0.00006 0.00010 0.00006 -0.00017 0.00007 -0.00012 0.00007 -0.00012 0.00009 -0.00011 -0.00002 0.00008 -0.00023 -0.00012 0.00002 0.00004 0.00023 0.00025 0.00163 0.00182 0.00184 -0.00214 -0.00197 0.00015 0.00004 0.00032 -0.00002 -0.00013 0.00014 0.00003 -0.00001 0.00021 0.00016 -0.00007 -0.00006 -0.00020 -0.00018 -0.00008 -0.00017 0.00001 -0.00015 -0.00025 -0.00006 -0.00003 -0.00007 0.00018 0.00015 -0.00029 -0.00033 0.00051 0.00045 0.00034 0.00058 0.00052 0.00041 0.00001 -0.00020 0.00004 -0.00017 -0.00004 -0.00025 2.65785 2.65597 2.66974 2.80754 1.96446 1.96100 2.81630 2.82834 3.39161 1.85421 1.82328 1.82603 1.85883 1.85743 3.34251 1.85927 1.85830 3.31642 3.40837 3.40969 1.86517 3.34165 1.82452 3.32883 1.83394 1.82326 1.86414 3.47083 1.83463 1.82459 1.83287 1.84956 1.92596 1.90884 1.89554 1.90984 1.89087 1.93278 2.00519 1.99985 1.91537 2.93120 1.88341 1.78105 1.84681 1.90238 1.78668 1.83613 2.21012 1.53225 1.83678 2.11996 1.86939 1.84850 1.83093 1.69053 1.91480 1.83913 1.82426 1.63752 2.08534 2.04617 1.43720 1.86528 2.17505 1.82694 1.64284 1.94771 1.83232 1.75427 1.68610 1.84574 3.19280 3.19297 3.10276 3.04298 2.89993 2.93770 3.03227 2.98425 3.14134 3.15521 3.13318 3.26040 3.17795 3.10312 3.16542 3.36822 3.04192 2.91577 2.96362 -1.07780 0.87136 3.11313 -1.22325 1.01852 -1.23380 0.70271 1.06525 3.00176 1.87994 -0.05864 -0.41391 -2.35249 -2.66139 1.37938 -0.46880 -1.71426 0.25015 -1.70542 2.26242 0.12359 2.67753 0.36219 -1.77664 -0.09361 1.75578 1.82594 -2.60785 1.50629 -0.32677 -0.44788 -2.28094 -3.12418 0.82220 -0.94954 -1.25009 2.69629 0.92455 2.01176 0.15465 -1.85809 2.56798 0.45302 -1.40410 -1.39787 2.41311 0.09098 0.47173 -2.00048 1.96058 1.92905 0.17248 -2.21370 2.31292 -0.10649 -1.86306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001672 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089641e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.4065 1.4055 1.4128 1.4857 1.0396 1.0377 1.4902 1.4967 1.7948 0.9812 0.9648 0.9663 0.9836 0.9829 1.7689 0.9839 0.9834 1.7549 1.8036 1.8043 0.987 1.7684 0.9655 1.7615 0.9705 0.9648 0.9865 1.8365 0.9708 0.9655 0.9699 0.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 110.3492 109.3676 108.6065 109.426 108.3395 110.7408 114.8927 114.5884 109.7444 167.943 107.9032 102.0436 105.8128 108.9914 102.3744 105.2037 126.6266 87.7767 105.2331 121.4847 107.1076 105.916 104.9037 96.8574 109.7014 105.3759 104.523 93.8255 119.4782 117.2334 82.3532 106.8749 124.6128 104.6816 94.1322 111.5979 104.9839 100.5018 96.5982 105.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 11 13 17 19 23 5 5 11 13 11 13 17 19 6 7 12 14 15 16 18 25 31 6 7 12 14 15 16 18 25 13 11 17 23 26 21 29 23 29 13 11 17 23 26 21 29 23 8 23 4 4 1 1 1 2 1 8 23 4 4 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.9454 177.7713 174.3494 166.1559 168.309 173.7392 170.9826 179.9848 180.779 179.5171 186.7996 182.0793 177.7974 181.3685 192.9786 174.2853 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 7 7 15 15 15 7 7 12 12 6 6 14 14 6 6 6 16 16 16 8 8 9 9 12 12 8 8 8 20 20 20 14 14 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 17 17 17 17 17 17 26 26 26 26 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 8 9 18 8 9 18 27 28 27 28 10 22 10 22 24 25 31 24 25 31 30 31 30 31 30 31 14 24 31 14 24 31 18 30 18 30 18 169.7987 -61.7464 49.921 178.3759 -70.0918 58.3631 -70.69 40.2579 61.047 171.9949 107.7113 -3.3622 -23.7285 -134.802 -152.5801 78.9281 -26.9657 -98.0975 14.4454 -97.7222 129.6248 7.0631 153.4126 20.7596 -101.8021 -5.3651 100.5995 104.6069 -149.4285 86.3081 -18.719 -25.6506 -130.6777 -178.9977 47.1187 -54.4055 -71.6159 154.5004 52.9763 115.2671 8.8644 -106.4711 147.1262 25.9728 -80.4299 -80.1212 138.2353 5.193 26.9949 -114.6486 112.3091 110.5259 9.8936 -126.8375 132.5302 -6.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0321227606 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6844;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4075,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6209;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; 0.000000 1.391552 0.000000 1.389869 2.279964 0.000000 1.404877 2.286041 2.279413 0.000000 1.485697 2.335397 2.331558 2.382196 0.000000 2.152674 3.284511 2.628064 2.716850 1.052363 0.000000 2.180454 2.623431 3.295314 2.795613 1.057518 1.726460 0.000000 5.609816 6.220642 6.704657 5.265684 4.675955 4.453200 3.951916 0.000000 5.325227 5.511064 6.643104 4.731233 4.932199 5.158959 4.111953 2.496761 0.000000 3.656468 4.973836 3.260787 3.161592 4.029652 3.452537 4.805460 6.385631 6.815012 0.000000 3.431330 3.515287 4.658869 3.800543 2.476855 3.005087 1.419807 3.309754 3.284346 6.008740 0.000000 3.747276 3.948950 5.039776 3.747547 2.955574 3.322871 1.969473 2.570266 2.327688 5.930084 0.986041 0.000000 3.372011 4.635690 3.494755 3.625083 2.484456 1.432531 3.029547 4.587251 5.801369 3.056167 4.095903 4.244501 0.000000 3.833559 5.079318 4.180803 3.782491 2.951902 1.974707 3.234328 3.850158 5.242026 3.239968 4.054941 3.986884 0.985019 0.000000 3.539715 3.230557 4.814465 3.970116 2.896060 3.652980 1.930269 4.081183 3.502860 6.542128 0.984586 1.570585 4.887140 4.924501 0.000000 3.351029 4.711835 3.180214 3.464128 2.879738 1.930310 3.613174 5.293305 6.307286 2.168608 4.802666 4.908156 0.984187 1.562273 5.513188 0.000000 4.734141 5.099811 6.002446 4.219430 4.183503 4.301489 3.393810 1.801972 0.963000 6.095554 2.696191 1.712281 4.873695 4.304028 3.152270 5.421039 0.000000 4.361873 4.898920 5.552876 3.614305 4.004768 4.024391 3.423823 2.230524 1.566063 5.303383 3.127083 2.218223 4.495647 3.889556 3.612296 4.893849 0.989317 0.000000 6.062544 6.792136 7.032909 5.802245 4.995484 4.599408 4.370397 0.977982 3.472073 6.504546 3.863559 3.288323 4.470579 3.686451 4.727538 5.223914 2.758156 3.062395 0.000000 5.918938 6.592666 6.861046 5.885666 4.694678 4.331041 4.035986 1.531143 3.871600 6.673676 3.485400 3.132596 4.278005 3.644524 4.379224 5.142421 3.112642 3.539679 0.963195 0.000000 3.824435 5.165520 3.204399 3.671105 4.009104 3.326019 4.879732 6.676308 7.340404 0.963997 6.158102 6.204169 2.743392 3.142915 6.731384 1.762933 6.552386 5.845410 6.692732 6.747978 0.000000 3.416049 4.662207 2.513870 3.494967 3.804243 3.310296 4.778201 7.122148 7.604888 1.514579 6.141721 6.304144 3.066669 3.663719 6.607910 2.168497 6.843955 6.182487 7.207475 7.183202 0.963243 0.000000 4.938919 6.085274 5.530154 4.479450 4.171282 3.397123 4.120139 2.925857 4.548134 4.069330 4.492009 4.054705 2.701826 1.718595 5.388512 3.084535 3.680590 3.209682 2.692939 3.077685 4.267288 4.956240 0.000000 5.772275 6.971851 6.238971 5.269864 5.042649 4.194385 5.055684 3.572028 5.308778 4.358844 5.435929 4.989594 3.265798 2.321425 6.342811 3.516262 4.492138 4.003474 3.172012 3.624350 4.518297 5.319836 0.962637 0.000000 5.292667 6.299468 6.045467 4.914498 4.363994 3.708963 4.080430 2.071730 4.061811 4.966416 4.144157 3.644631 3.224171 2.289939 5.067945 3.808788 3.197567 2.969187 1.711521 2.159684 5.149950 5.770395 0.988717 1.562547 0.000000 4.130305 3.217285 5.330517 4.612044 4.007174 4.960366 3.301578 5.665961 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6.773293 0.000000 2.940575 1.907053 4.140632 3.383157 3.240246 4.258109 2.882576 5.876464 5.027989 6.573934 2.919967 3.413402 5.736735 6.049370 2.108977 5.999235 4.768335 4.900724 6.562660 6.291102 6.516429 5.769380 6.835814 7.796807 6.710573 0.970849 0.000000 4.340335 3.325367 5.516317 4.841570 4.291059 5.280369 3.729038 6.276504 5.541642 7.976498 3.268568 3.875824 6.740035 6.998633 2.338192 7.158826 5.358189 5.739722 6.914438 6.495659 7.884635 7.170984 7.683842 8.644666 7.391449 0.965535 1.536074 0.000000 3.862165 4.953868 4.535162 2.842148 3.818232 3.512580 3.734017 3.496904 3.275235 3.237761 4.145885 3.508650 3.622841 3.142709 4.670586 3.493398 2.737643 1.768396 4.050690 4.603730 3.858923 3.979711 2.801333 3.469851 3.135630 5.783392 5.501102 6.647870 0.000000 2.926813 4.051866 3.595966 1.906611 3.071173 2.879545 3.137765 3.942572 3.620594 2.799673 3.805328 3.344665 3.246428 3.026719 4.234809 3.050137 3.045585 2.166380 4.514818 4.901476 3.312015 3.238226 3.228230 3.989429 3.609430 5.195749 4.790531 6.045794 0.969914 0.000000 4.126100 5.320292 4.702286 3.380232 3.767062 3.234619 3.707821 3.165896 3.658857 3.230708 4.167879 3.601143 3.024193 2.365306 4.857807 3.013079 2.948167 2.117300 3.505435 4.057568 3.724723 3.999754 1.836465 2.513254 2.294344 6.177959 5.907127 6.974078 0.978758 1.553760 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9708,-.3454,.0027;2.975,.6385,-.0376;2.5221,-1.6165,-.2332;1.3509,-.3303,1.2722;.9825,-.0583,-1.0688;.288,-.8132,-1.2372;.4942,.8523,-.9731;-3.1718,1.6829,-.0122;-1.9598,2.5187,2.0005;.174,-3.4545,1.1877;-.1405,2.2007,-.8342;-.7502,2.1699,-.063;-.6479,-1.947,-1.4812;-1.5388,-1.7057,-1.1404;.6194,2.757,-.5529;-.3126,-2.6339,-.8626;-1.9136,1.9194,1.2457;-1.7302,1.0174,1.6019;-3.7778,1.365,-.7153;-3.4058,1.708,-1.5376;.5766,-3.6528,.3319;1.3751,-3.1018,.3052;-3.0482,-1.2502,-.3696;-3.7991,-1.8551,-.4017;-3.3987,-.3482,-.5611;2.2234,3.3911,-.0256;2.6452,2.5167,-.0181;2.6649,3.8751,-.7349;-1.4093,-.7058,1.8361;-.4888,-.7567,1.535;-1.9522,-1.0242,1.0865; 0.5004525 0.4125969 0.2776144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -2.08289222e+00 7.96617086e-01 1.37291842e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005514121 0.004525796 0.002950355 -0.004885158 -0.002561034 -0.010215466 0.003391238 -0.006892774 0.008618515 0.007242981 0.007019321 -0.002151040 -0.001396132 0.001895458 0.001039933 -0.000526591 -0.002323692 -0.003903977 0.002801306 -0.003396090 0.002130813 0.000832622 -0.001316644 -0.002774102 -0.000003802 0.000875683 -0.002044495 0.002280503 0.001543869 -0.001700374 -0.002490796 0.001648977 -0.000972893 0.000233347 0.001105771 -0.000163429 -0.000553147 0.000425227 0.003528039 0.000486809 0.001348845 0.000143774 -0.000120981 0.000063428 -0.000390257 0.000368291 -0.000079359 0.000433873 -0.001093844 0.001233013 0.000275420 0.000969194 0.000073065 -0.000101167 0.000247805 0.001752219 0.001043809 -0.002931746 -0.000241921 0.001036304 0.000114466 0.001662283 0.001925214 -0.001796517 -0.004053502 -0.001080969 0.000587617 -0.000805059 -0.001023185 0.001336951 0.001232172 0.002096288 -0.000236176 0.000664487 -0.000033311 0.000370530 0.002591881 -0.000924211 0.003938558 -0.002874613 0.001411605 -0.004000000 -0.001407157 -0.000326203 0.001719979 0.001047395 -0.001182739 -0.000413552 -0.005622635 -0.000170430 -0.000959634 0.000865589 0.002524306 0.010215466 0.002723519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04110276637 -1013.04110579325 -0.000003026882 -1013.04110577635 0.000000016898 -1013.04110583793 -0.000000061572 -1013.04110583861 -0.000000000683 -1013.04110583858 0.000000000032 -1013.04110584 6 1.009737692990e+03 -4.555338993250e+03 1.454988614021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41758.400S Fri Sep 30 00:37:40 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.047540 -0.459814 -0.447165 -0.454334 -0.996989 0.586137 0.622237 0.380350 0.345342 0.296728 -0.892062 0.474871 -0.864435 0.460712 0.434962 0.422151 -0.767540 0.405059 -0.676146 0.302986 -0.574211 0.305106 -0.794718 0.345798 0.454175 -0.621282 0.327711 0.315054 -0.655887 0.315331 0.362333 -0.00000 -24.65746 -24.65706 -24.65509 -19.16180 -19.13451 -19.13345 -19.13293 -19.13206 -19.12689 -19.12651 -19.12645 -19.12270 -6.87487 -1.21388 -1.17101 -1.16816 -1.06227 -1.03091 -1.02801 -1.02383 -1.02022 -1.01297 -1.00848 -1.00742 -1.00036 -0.59737 -0.58229 -0.55292 -0.54826 -0.54596 -0.54342 -0.53948 -0.53574 -0.53193 -0.52993 -0.52469 -0.51107 -0.50489 -0.44466 -0.43966 -0.43463 -0.43132 -0.42502 -0.41690 -0.40983 -0.40638 -0.39910 -0.39812 -0.39413 -0.38600 -0.38210 -0.37480 -0.37106 -0.33625 -0.33374 -0.33257 -0.33064 -0.32803 -0.32673 -0.32566 -0.32339 -0.00533 0.01631 0.02072 0.03532 0.05225 0.05705 0.07083 0.08109 0.08940 0.10065 0.10666 0.11745 0.12235 0.12895 0.13273 0.13884 0.14096 0.14864 0.15451 0.16370 0.16483 0.16919 0.17234 0.18029 0.18354 0.19304 0.19342 0.20122 0.20459 0.20784 0.20938 0.21667 0.22388 0.23475 0.23719 0.23812 0.24242 0.25066 0.25552 0.25947 0.26263 0.26744 0.27036 0.27676 0.28023 0.28246 0.28442 0.28915 0.29153 0.29581 0.29978 0.30262 0.30863 0.31972 0.33005 0.33437 0.34078 0.34399 0.34974 0.35790 0.37618 0.38134 0.38969 0.39866 0.41012 0.42578 0.43593 0.46027 0.46633 0.48445 0.49152 0.50104 0.51187 0.51583 0.52584 0.52636 0.54789 0.55152 0.55886 0.56629 0.57333 0.58560 0.58983 0.59771 0.60610 0.61063 0.62606 0.63351 0.64422 0.66359 0.66498 0.67138 0.69783 0.71549 0.72703 0.78045 0.92622 0.94213 0.95235 0.96202 0.96819 0.97037 0.97334 0.98215 0.99271 1.00514 1.01084 1.01993 1.03702 1.04453 1.04870 1.06191 1.06409 1.07062 1.07830 1.08430 1.08922 1.09997 1.10175 1.11879 1.12189 1.13412 1.14912 1.15878 1.16168 1.23603 1.24093 1.25176 1.26655 1.27504 1.27695 1.29078 1.29284 1.31189 1.31535 1.33020 1.33986 1.35355 1.35691 1.36356 1.36758 1.37505 1.38060 1.38527 1.40282 1.41175 1.41950 1.42512 1.43952 1.44360 1.44745 1.45881 1.47134 1.47742 1.48877 1.49960 1.52597 1.54171 1.55009 1.56233 1.58098 1.58473 1.58926 1.61591 1.62130 1.62919 1.64786 1.66540 1.68411 1.68848 1.70378 1.71870 1.73280 1.74176 1.76118 1.77770 1.78590 1.81912 1.82700 1.85933 1.89348 1.96840 1.97847 2.02181 2.02597 2.03597 2.04927 2.06007 2.08642 2.12389 2.16993 2.17904 2.20791 2.22466 2.23773 2.28392 2.30265 2.32491 2.34792 2.36419 2.38989 2.39112 2.40657 2.44084 2.44605 2.48954 2.55521 2.57435 2.60376 2.61441 2.63696 2.68195 2.68386 2.70239 2.73250 2.74045 2.75642 2.76718 2.77977 2.80042 2.85580 2.86773 2.91082 2.93643 3.07971 3.08070 3.08476 3.09081 3.10080 3.11169 3.12183 3.13541 3.13725 3.15183 3.16511 3.16558 3.17022 3.19080 3.20171 3.21082 3.23557 3.26890 3.29533 3.30483 3.31440 3.31804 3.32828 3.33063 3.33672 3.35721 3.46594 3.60997 3.68519 3.69398 3.70461 3.70608 3.72583 3.73647 3.75348 3.77066 3.79077 3.80826 3.81802 3.83226 3.83455 3.84312 3.87925 3.88678 3.89612 3.90103 3.91908 3.92659 3.92991 3.94034 3.94888 3.95781 3.96475 3.96628 4.08299 4.23667 4.24504 4.38362 4.64137 4.65408 4.98819 4.99893 5.01005 5.01604 5.02929 5.03326 5.04414 5.06580 5.10090 5.35637 5.37000 5.38244 5.40360 5.41389 5.42968 5.46662 5.48613 5.56378 5.61405 5.62911 5.64142 5.65510 5.68178 5.68408 5.71947 5.74217 5.80449 6.30870 6.31641 6.38301 6.42218 6.43130 6.45060 6.47718 6.61186 6.67404 14.54844 49.87225 49.88762 49.89064 49.90859 49.91012 49.93068 49.94863 49.95769 49.97776 66.82157 66.84428 66.84480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.982830 -0.428080 -0.418779 -0.420329 -0.943916 0.606005 0.597964 0.385419 0.353256 0.303425 -0.840955 0.436836 -0.862653 0.454334 0.415202 0.417219 -0.748111 0.386129 -0.690602 0.307571 -0.615562 0.312546 -0.807969 0.355047 0.447438 -0.666785 0.333774 0.324179 -0.680533 0.319719 0.385381 -0.00000 -2.21649745e+00 1.32793188e+00 7.65788796e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6338 3.3753 0.1946 6.5704 -85.9388 -80.6650 -86.3738 12.3555 -2.6785 -6.5912 -1.6129 3.6609 -2.0480 12.3555 -2.6785 -6.5912 -17.1495 72.5116 6.9659 -13.1534 -9.7256 -18.8562 -5.1333 26.3307 10.9346 -31.0080 -2361.2723 -2006.4913 -555.5897 294.6641 -6.5846 129.7621 -114.4543 12.1801 5.6320 -547.8338 -426.2997 -350.9247 -28.7664 -93.1258 -50.8926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0411058 7.681E-9 7.702E-6 5.5566907,-5.3841131,-0.1725775,5.2138529,5.5897694,5.4374831 C01 [X(B1F3H18O9)] -0.5621123 2.4806004 -0.4612804 0.000016405 -0.000013116 -0.000005345 0.000002668 0.000004039 -0.000014300 -0.000001445 0.000001875 -0.000013544 -0.000001419 0.000006617 -0.000005897 -0.000005999 0.000007553 -0.000004593 0.000005548 -0.000011604 -0.000000887 -0.000001555 0.000002593 -0.000007160 -0.000013388 -0.000019276 0.000010025 -0.000003176 0.000007736 0.000006576 0.000003670 -0.000007146 -0.000002648 -0.000002597 -0.000003520 -0.000006197 0.000011098 0.000012962 0.000002825 -0.000006260 -0.000003635 -0.000000033 0.000004319 -0.000004128 0.000006835 -0.000000310 0.000008101 0.000005176 -0.000004923 -0.000013082 -0.000007453 -0.000001183 0.000016318 0.000007865 0.000003703 0.000000923 0.000011816 0.000010329 0.000013225 0.000008501 -0.000004583 -0.000005039 0.000012514 -0.000003414 -0.000002864 -0.000008973 0.000002359 -0.000006011 -0.000006904 -0.000002495 -0.000010840 0.000011500 -0.000003445 -0.000008212 0.000012849 -0.000004094 -0.000003868 0.000006252 0.000004366 0.000007056 -0.000008821 0.000002888 0.000010951 -0.000010754 0.000001321 0.000008984 -0.000009863 -0.000004985 0.000003199 -0.000001103 0.000000854 0.000000359 0.000001303 -0.000004256 -0.000000149 0.000010439 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5982;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.386;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 9Agua-BF3 CONF32 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5983;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.3861;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; Optimization 9Agua-BF3 CONF32 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 15 16 17 18 19 19 21 23 23 23 26 26 29 29 2 3 4 5 6 7 13 11 17 19 17 21 12 15 17 14 16 23 26 21 18 29 20 25 22 24 25 31 27 28 30 31 1.4065 1.4055 1.4128 1.4857 1.0396 1.0377 1.4902 1.4967 1.7948 0.9812 0.9648 0.9663 0.9836 0.9829 1.7689 0.9839 0.9834 1.7549 1.8036 1.8043 0.987 1.7684 0.9655 1.7615 0.9705 0.9648 0.9865 1.8365 0.9708 0.9655 0.9699 0.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 8 8 8 9 9 12 8 8 20 10 10 16 14 14 14 24 24 25 15 15 27 18 18 30 1 1 1 1 1 1 5 5 5 8 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 9 12 18 12 18 18 20 25 25 16 22 22 24 25 31 25 31 31 27 28 28 30 31 31 110.3492 109.3676 108.6065 109.426 108.3395 110.7408 114.8927 114.5884 109.7444 167.943 107.9032 102.0436 105.8128 108.9914 102.3744 105.2037 126.6266 87.7767 105.2331 121.4847 107.1076 105.916 104.9037 96.8574 109.7014 105.3759 104.523 93.8255 119.4782 117.2334 82.3532 106.8749 124.6128 104.6816 94.1322 111.5979 104.9839 100.5018 96.5982 105.7533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 13 17 19 23 5 5 11 13 11 13 17 19 23 6 7 12 14 15 16 18 25 31 6 7 12 14 15 16 18 25 31 13 11 17 23 26 21 29 23 29 13 11 17 23 26 21 29 23 29 8 23 4 4 1 1 1 2 1 8 23 4 4 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.9311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.9454 177.7713 174.3494 166.1559 168.309 173.7392 170.9826 179.9848 180.779 179.5171 186.7996 182.0793 177.7974 181.3685 192.9786 174.2853 167.0709 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 19 17 17 7 7 7 15 15 15 7 7 12 12 6 6 14 14 6 6 6 16 16 16 8 8 9 9 12 12 8 8 8 20 20 20 14 14 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 19 19 17 17 17 17 17 17 26 26 26 26 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 12 18 20 25 8 9 18 8 9 18 27 28 27 28 10 22 10 22 24 25 31 24 25 31 30 31 30 31 30 31 14 24 31 14 24 31 18 30 18 30 18 30 169.7987 -61.7464 49.921 178.3759 -70.0918 58.3631 -70.69 40.2579 61.047 171.9949 107.7113 -3.3622 -23.7285 -134.802 -152.5801 78.9281 -26.9657 -98.0975 14.4454 -97.7222 129.6248 7.0631 153.4126 20.7596 -101.8021 -5.3651 100.5995 104.6069 -149.4285 86.3081 -18.719 -25.6506 -130.6777 -178.9977 47.1187 -54.4055 -71.6159 154.5004 52.9763 115.2671 8.8644 -106.4711 147.1262 25.9728 -80.4299 -80.1212 138.2353 5.193 26.9949 -114.6486 112.3091 110.5259 9.8936 -126.8375 132.5302 -6.0993 -106.7315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00061 0.00102 0.00131 0.00145 0.00197 0.00288 0.00338 0.00342 0.00415 0.00463 0.00501 0.00574 0.00605 0.00666 0.00731 0.00775 0.00827 0.00857 0.00894 0.00994 0.01003 0.01063 0.01118 0.01213 0.01227 0.01255 0.01350 0.01443 0.01463 0.01521 0.01613 0.01656 0.01684 0.01862 0.01982 0.02111 0.02169 0.02194 0.02518 0.02564 0.02825 0.02978 0.03081 0.03370 0.03849 0.04545 0.04739 0.04914 0.05159 0.05347 0.05897 0.06334 0.06631 0.06977 0.07960 0.08113 0.09217 0.09725 0.14063 0.15886 0.18517 0.20519 0.23842 0.26859 0.28220 0.29636 0.33767 0.38097 0.40757 0.42772 0.44251 0.44686 0.44909 0.45753 0.46767 0.46991 0.47745 0.49652 0.49961 0.50029 0.52349 0.52541 0.52580 0.52811 0.52822 0.55059 Angle between quadratic step and forces= 80.10 degrees. 1 2 3 0.00088042 0.00000141 0.00000000 0.00000094 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65789 2.65595 2.66976 2.80751 1.96450 1.96098 2.81616 2.82838 3.39163 1.85421 1.82328 1.82603 1.85881 1.85743 3.34265 1.85928 1.85830 3.31634 3.40827 3.40966 1.86516 3.34178 1.82452 3.32872 1.83394 1.82326 1.86415 3.47042 1.83464 1.82460 1.83287 1.84958 1.92596 1.90882 1.89554 1.90984 1.89088 1.93279 2.00526 1.99994 1.91540 2.93116 1.88327 1.78100 1.84678 1.90226 1.78677 1.83615 2.21005 1.53199 1.83666 2.12031 1.86938 1.84858 1.83092 1.69048 1.91465 1.83916 1.82427 1.63756 2.08529 2.04611 1.43733 1.86532 2.17490 1.82704 1.64292 1.94775 1.83231 1.75409 1.68596 1.84574 3.19275 3.19300 3.10269 3.04297 2.89997 2.93755 3.03232 2.98421 3.14133 3.15519 3.13316 3.26027 3.17788 3.10315 3.16548 3.36811 3.04185 2.91594 2.96355 -1.07768 0.87129 3.11325 -1.22333 1.01863 -1.23377 0.70263 1.06547 3.00188 1.87992 -0.05868 -0.41414 -2.35274 -2.66303 1.37756 -0.47064 -1.71213 0.25212 -1.70557 2.26238 0.12327 2.67756 0.36232 -1.77678 -0.09364 1.75579 1.82574 -2.60802 1.50636 -0.32671 -0.44769 -2.28076 -3.12410 0.82238 -0.94955 -1.24993 2.69654 0.92461 2.01179 0.15471 -1.85827 2.56784 0.45331 -1.40377 -1.39838 2.41266 0.09064 0.47115 -2.00099 1.96016 1.92904 0.17268 -2.21373 2.31309 -0.10645 -1.86282 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00003 0.00002 0.00004 -0.00006 0.00009 0.00023 -0.00031 -0.00029 0.00001 0.00000 -0.00000 0.00006 -0.00003 -0.00065 -0.00000 0.00000 0.00003 0.00032 -0.00011 0.00006 -0.00074 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00014 0.00005 0.00037 0.00008 0.00011 0.00011 0.00034 -0.00027 -0.00001 0.00043 0.00062 -0.00019 -0.00060 0.00007 -0.00042 0.00003 0.00026 -0.00048 0.00082 0.00003 0.00021 0.00009 0.00016 -0.00014 0.00001 0.00032 -0.00049 -0.00016 0.00004 -0.00001 0.00059 0.00043 0.00004 0.00010 -0.00005 0.00008 0.00006 -0.00011 0.00034 0.00013 -0.00015 0.00023 0.00002 0.00023 0.00010 -0.00016 -0.00004 0.00010 0.00006 0.00032 -0.00011 0.00037 0.00055 0.00034 0.00052 0.00035 0.00052 -0.00048 -0.00024 -0.00029 -0.00005 -0.00010 -0.00009 -0.00033 -0.00032 0.00690 0.00690 0.00717 -0.00681 -0.00722 0.00063 -0.00011 0.00058 0.00038 -0.00036 0.00032 -0.00001 -0.00011 0.00012 0.00003 0.00012 -0.00006 -0.00023 -0.00041 0.00052 0.00024 0.00085 0.00036 0.00007 0.00069 -0.00003 -0.00021 0.00038 0.00021 -0.00059 -0.00077 0.00157 0.00137 0.00123 0.00164 0.00144 0.00129 -0.00027 -0.00103 -0.00014 -0.00089 -0.00043 -0.00119 -0.00000 -0.00003 0.00002 0.00004 -0.00006 0.00009 0.00023 -0.00031 -0.00029 0.00001 0.00000 -0.00000 0.00006 -0.00003 -0.00065 -0.00000 0.00000 0.00003 0.00032 -0.00011 0.00006 -0.00074 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00014 0.00005 0.00037 0.00008 0.00011 0.00011 0.00034 -0.00027 -0.00001 0.00043 0.00063 -0.00019 -0.00060 0.00007 -0.00042 0.00004 0.00026 -0.00048 0.00082 0.00003 0.00021 0.00009 0.00016 -0.00014 0.00001 0.00032 -0.00049 -0.00016 0.00004 -0.00001 0.00059 0.00043 0.00004 0.00010 -0.00005 0.00008 0.00006 -0.00011 0.00034 0.00013 -0.00015 0.00023 0.00002 0.00024 0.00010 -0.00016 -0.00004 0.00010 0.00006 0.00032 -0.00011 0.00037 0.00055 0.00034 0.00052 0.00035 0.00052 -0.00048 -0.00024 -0.00029 -0.00005 -0.00010 -0.00009 -0.00033 -0.00032 0.00690 0.00690 0.00717 -0.00681 -0.00722 0.00063 -0.00011 0.00058 0.00038 -0.00036 0.00032 -0.00001 -0.00011 0.00012 0.00003 0.00012 -0.00006 -0.00023 -0.00041 0.00052 0.00024 0.00085 0.00036 0.00007 0.00069 -0.00003 -0.00021 0.00038 0.00021 -0.00059 -0.00077 0.00157 0.00137 0.00123 0.00164 0.00144 0.00129 -0.00027 -0.00103 -0.00014 -0.00089 -0.00043 -0.00119 2.65789 2.65591 2.66978 2.80755 1.96443 1.96106 2.81639 2.82807 3.39134 1.85422 1.82328 1.82603 1.85888 1.85740 3.34199 1.85928 1.85831 3.31637 3.40859 3.40955 1.86523 3.34104 1.82453 3.32871 1.83393 1.82326 1.86417 3.47036 1.83463 1.82460 1.83288 1.84959 1.92598 1.90882 1.89554 1.90985 1.89089 1.93276 2.00522 2.00009 1.91545 2.93153 1.88335 1.78111 1.84689 1.90260 1.78650 1.83615 2.21048 1.53262 1.83648 2.11971 1.86945 1.84816 1.83095 1.69074 1.91417 1.83998 1.82430 1.63778 2.08537 2.04627 1.43720 1.86533 2.17522 1.82655 1.64276 1.94779 1.83231 1.75468 1.68639 1.84578 3.19284 3.19295 3.10277 3.04303 2.89986 2.93789 3.03245 2.98406 3.14156 3.15521 3.13340 3.26037 3.17773 3.10310 3.16557 3.36817 3.04217 2.91583 2.96392 -1.07713 0.87163 3.11377 -1.22299 1.01915 -1.23426 0.70239 1.06518 3.00183 1.87981 -0.05877 -0.41447 -2.35305 -2.65613 1.38445 -0.46347 -1.71894 0.24489 -1.70494 2.26227 0.12385 2.67794 0.36196 -1.77646 -0.09365 1.75569 1.82586 -2.60799 1.50648 -0.32677 -0.44791 -2.28116 -3.12357 0.82261 -0.94870 -1.24957 2.69661 0.92530 2.01176 0.15451 -1.85789 2.56805 0.45272 -1.40454 -1.39681 2.41404 0.09186 0.47279 -1.99956 1.96146 1.92877 0.17165 -2.21387 2.31219 -0.10689 -1.86400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003687 0.000881 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.601478e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.5931004262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336645985 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406493 0.000000 1.405466 2.308326 0.000000 1.412778 2.300455 2.300448 0.000000 1.485671 2.349229 2.344474 2.385328 0.000000 2.141986 3.281269 2.577696 2.767679 1.039567 0.000000 2.137062 2.659963 3.279474 2.678392 1.037705 1.698941 0.000000 5.528087 6.234948 6.584439 5.114395 4.626677 4.438621 3.879734 0.000000 5.257662 5.660509 6.494316 4.428068 4.971741 5.161104 4.200085 2.493661 0.000000 3.781433 5.108821 3.303155 3.339574 4.156927 3.587455 4.829142 6.247172 6.394761 0.000000 3.411796 3.575114 4.692699 3.614843 2.533590 3.070791 1.496716 3.183156 3.383252 6.014033 0.000000 3.706036 4.027813 5.007373 3.528219 2.996474 3.369864 2.028020 2.470572 2.417112 5.835468 0.983642 0.000000 3.409485 4.679135 3.422820 3.766917 2.528956 1.490246 3.065731 4.658717 5.812488 3.173524 4.228380 4.355527 0.000000 3.933762 5.204456 4.161985 4.007825 3.012698 2.035478 3.271801 3.927080 5.280901 3.378231 4.160411 4.099178 0.983888 0.000000 3.429284 3.209788 4.780198 3.660297 2.885144 3.650355 1.954533 3.977324 3.637111 6.466198 0.982911 1.568623 4.959407 4.991924 0.000000 3.346598 4.711426 3.076777 3.553974 2.890281 1.953446 3.580087 5.247202 6.120444 2.261384 4.837757 4.889559 0.983372 1.562859 5.479694 0.000000 4.665062 5.214085 5.862207 3.964735 4.201883 4.298792 3.443724 1.794773 0.964840 5.765509 2.747571 1.768852 4.897653 4.356110 3.217556 5.267006 0.000000 4.255824 4.997133 5.327987 3.379121 3.955866 3.935151 3.406756 2.264127 1.570147 4.878116 3.140419 2.249564 4.411861 3.869426 3.631849 4.627728 0.987003 0.000000 6.040490 6.825571 6.986490 5.755706 4.981137 4.642006 4.310393 0.981204 3.465822 6.516652 3.734011 3.200006 4.620845 3.824029 4.615180 5.293523 2.761947 3.111779 0.000000 5.957877 6.641433 6.920510 5.888590 4.753602 4.482281 4.032448 1.543454 3.907200 6.847913 3.376350 3.072478 4.579058 3.911081 4.274623 5.373631 3.165135 3.625052 0.965496 0.000000 3.604244 4.929874 2.872373 3.538629 3.879049 3.257066 4.691014 6.529774 6.877784 0.966294 6.011394 5.984961 2.774271 3.230173 6.470716 1.804316 6.171344 5.361422 6.725782 6.934862 0.000000 2.836240 4.082558 1.952342 2.935436 3.362339 2.966271 4.248009 6.608232 6.751725 1.531626 5.631357 5.695959 2.935592 3.539815 5.969420 2.105004 6.075655 5.319115 6.895469 7.027636 0.970479 0.000000 5.113419 6.321115 5.583961 4.784685 4.261003 3.474745 4.163328 2.957402 4.583287 4.203160 4.536452 4.131836 2.735379 1.754929 5.435348 3.105034 3.734053 3.281154 2.737060 3.200505 4.404928 4.842465 0.000000 5.977834 7.227727 6.327966 5.625768 5.151508 4.299819 5.107796 3.614284 5.318257 4.568351 5.479295 5.060812 3.332254 2.382666 6.388952 3.602096 4.529505 4.067699 3.235490 3.760470 4.787138 5.369065 0.964828 0.000000 5.398961 6.470848 6.063951 5.091121 4.420035 3.776896 4.094568 2.116205 4.105053 5.046927 4.145778 3.688319 3.311964 2.374305 5.078178 3.852184 3.257661 3.054081 1.761484 2.276332 5.245980 5.578717 0.986466 1.567346 0.000000 3.745136 2.853407 5.020790 4.036676 3.811328 4.784383 3.214544 5.659173 4.729207 7.248106 2.767480 3.214835 6.233648 6.432320 1.803577 6.590347 4.571348 4.890281 6.371489 6.066876 7.242625 6.556473 7.032072 7.995984 6.773293 0.000000 2.940575 1.907053 4.140632 3.383157 3.240246 4.258109 2.882576 5.876464 5.027989 6.573934 2.919967 3.413402 5.736735 6.049370 2.108977 5.999235 4.768335 4.900724 6.562660 6.291102 6.516429 5.769380 6.835814 7.796807 6.710573 0.970849 0.000000 4.340335 3.325367 5.516317 4.841570 4.291059 5.280369 3.729038 6.276504 5.541642 7.976498 3.268568 3.875824 6.740035 6.998633 2.338192 7.158826 5.358189 5.739722 6.914438 6.495659 7.884635 7.170984 7.683842 8.644666 7.391449 0.965535 1.536074 0.000000 3.862165 4.953868 4.535162 2.842148 3.818232 3.512580 3.734017 3.496904 3.275235 3.237761 4.145885 3.508650 3.622841 3.142709 4.670586 3.493398 2.737643 1.768396 4.050690 4.603730 3.858923 3.979711 2.801333 3.469851 3.135630 5.783392 5.501102 6.647870 0.000000 2.926813 4.051866 3.595966 1.906611 3.071173 2.879545 3.137765 3.942572 3.620594 2.799673 3.805328 3.344665 3.246428 3.026719 4.234809 3.050137 3.045585 2.166380 4.514818 4.901476 3.312015 3.238226 3.228230 3.989429 3.609430 5.195749 4.790531 6.045794 0.969914 0.000000 4.126100 5.320292 4.702286 3.380232 3.767062 3.234619 3.707821 3.165896 3.658857 3.230708 4.167879 3.601143 3.024193 2.365306 4.857807 3.013079 2.948167 2.117300 3.505435 4.057568 3.724723 3.999754 1.836465 2.513254 2.294344 6.177959 5.907127 6.974078 0.978758 1.553760 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9708,-.3454,.0027;2.975,.6385,-.0376;2.5221,-1.6165,-.2332;1.3509,-.3303,1.2722;.9825,-.0583,-1.0688;.288,-.8132,-1.2372;.4942,.8523,-.9731;-3.1718,1.6829,-.0122;-1.9598,2.5187,2.0005;.174,-3.4545,1.1877;-.1405,2.2007,-.8342;-.7502,2.1699,-.063;-.6479,-1.947,-1.4812;-1.5388,-1.7057,-1.1404;.6194,2.757,-.5529;-.3126,-2.6339,-.8626;-1.9136,1.9194,1.2457;-1.7302,1.0174,1.6019;-3.7778,1.365,-.7153;-3.4058,1.708,-1.5376;.5766,-3.6528,.3319;1.3751,-3.1018,.3052;-3.0482,-1.2502,-.3696;-3.7991,-1.8551,-.4017;-3.3987,-.3482,-.5611;2.2234,3.3911,-.0256;2.6452,2.5167,-.0181;2.6649,3.8751,-.7349;-1.4093,-.7058,1.8361;-.4888,-.7567,1.535;-1.9522,-1.0242,1.0865; 0.5004525 0.4125969 0.2776144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04110583861 -1013.04110584 1 1.009737685695e+03 -4.555338951199e+03 1.454988579265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.51D+01 9.62D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.20D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D-02 2.18D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-04 9.76D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D-07 4.39D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.08D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.43D-13 4.44D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.52D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.20D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.087 0.838 121.830 1.349 -0.778 109.084 109.955 1.240 113.338 0.100 -0.555 103.548 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10527.200S Fri Sep 30 00:59:37 2022 -24.65746 -24.65706 -24.65509 -19.16179 -19.13451 -19.13345 -19.13293 -19.13206 -19.12689 -19.12651 -19.12645 -19.12270 -6.87487 -1.21388 -1.17101 -1.16816 -1.06227 -1.03091 -1.02801 -1.02383 -1.02022 -1.01297 -1.00848 -1.00742 -1.00036 -0.59737 -0.58229 -0.55292 -0.54826 -0.54596 -0.54342 -0.53948 -0.53574 -0.53193 -0.52993 -0.52469 -0.51107 -0.50489 -0.44466 -0.43966 -0.43463 -0.43132 -0.42502 -0.41690 -0.40983 -0.40638 -0.39910 -0.39812 -0.39413 -0.38600 -0.38210 -0.37480 -0.37106 -0.33625 -0.33374 -0.33257 -0.33064 -0.32803 -0.32673 -0.32566 -0.32339 -0.00533 0.01631 0.02072 0.03532 0.05225 0.05705 0.07083 0.08109 0.08940 0.10065 0.10666 0.11745 0.12235 0.12895 0.13273 0.13884 0.14096 0.14864 0.15451 0.16370 0.16483 0.16919 0.17234 0.18029 0.18354 0.19304 0.19342 0.20122 0.20459 0.20784 0.20938 0.21667 0.22388 0.23475 0.23719 0.23812 0.24242 0.25066 0.25552 0.25947 0.26263 0.26744 0.27036 0.27676 0.28023 0.28246 0.28442 0.28915 0.29153 0.29581 0.29978 0.30262 0.30863 0.31972 0.33005 0.33437 0.34078 0.34399 0.34974 0.35790 0.37618 0.38134 0.38969 0.39866 0.41012 0.42578 0.43593 0.46027 0.46633 0.48445 0.49152 0.50104 0.51187 0.51583 0.52584 0.52636 0.54789 0.55152 0.55886 0.56629 0.57333 0.58560 0.58983 0.59771 0.60610 0.61063 0.62606 0.63351 0.64422 0.66359 0.66498 0.67138 0.69783 0.71549 0.72703 0.78045 0.92622 0.94213 0.95235 0.96202 0.96819 0.97037 0.97334 0.98215 0.99271 1.00514 1.01084 1.01993 1.03702 1.04453 1.04870 1.06191 1.06409 1.07062 1.07830 1.08430 1.08922 1.09997 1.10175 1.11879 1.12189 1.13412 1.14912 1.15878 1.16168 1.23603 1.24093 1.25176 1.26655 1.27504 1.27695 1.29078 1.29284 1.31189 1.31535 1.33020 1.33986 1.35355 1.35691 1.36356 1.36758 1.37505 1.38060 1.38527 1.40282 1.41175 1.41950 1.42512 1.43952 1.44360 1.44745 1.45881 1.47134 1.47742 1.48877 1.49960 1.52597 1.54171 1.55009 1.56233 1.58098 1.58473 1.58926 1.61591 1.62130 1.62919 1.64786 1.66540 1.68411 1.68848 1.70378 1.71870 1.73280 1.74176 1.76118 1.77770 1.78590 1.81912 1.82700 1.85933 1.89348 1.96840 1.97847 2.02181 2.02597 2.03597 2.04927 2.06007 2.08642 2.12389 2.16993 2.17904 2.20791 2.22466 2.23773 2.28392 2.30265 2.32491 2.34792 2.36419 2.38989 2.39112 2.40657 2.44084 2.44605 2.48954 2.55521 2.57435 2.60376 2.61441 2.63696 2.68195 2.68386 2.70239 2.73250 2.74045 2.75642 2.76718 2.77977 2.80042 2.85580 2.86773 2.91082 2.93643 3.07971 3.08070 3.08476 3.09081 3.10080 3.11169 3.12183 3.13541 3.13725 3.15183 3.16511 3.16558 3.17022 3.19080 3.20171 3.21082 3.23557 3.26890 3.29533 3.30483 3.31440 3.31804 3.32828 3.33063 3.33672 3.35721 3.46594 3.60997 3.68519 3.69398 3.70461 3.70608 3.72583 3.73647 3.75348 3.77066 3.79077 3.80826 3.81802 3.83226 3.83455 3.84312 3.87925 3.88678 3.89612 3.90103 3.91908 3.92659 3.92991 3.94034 3.94888 3.95781 3.96475 3.96628 4.08299 4.23667 4.24504 4.38362 4.64137 4.65408 4.98819 4.99893 5.01005 5.01604 5.02929 5.03326 5.04414 5.06580 5.10090 5.35637 5.37000 5.38244 5.40360 5.41389 5.42968 5.46662 5.48613 5.56378 5.61405 5.62911 5.64142 5.65510 5.68178 5.68408 5.71947 5.74217 5.80449 6.30870 6.31641 6.38301 6.42218 6.43130 6.45060 6.47718 6.61186 6.67404 14.54844 49.87225 49.88762 49.89064 49.90859 49.91012 49.93068 49.94863 49.95769 49.97776 66.82157 66.84428 66.84480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.982829 -0.428080 -0.418779 -0.420329 -0.943916 0.606005 0.597964 0.385419 0.353256 0.303425 -0.840955 0.436836 -0.862653 0.454334 0.415202 0.417219 -0.748111 0.386129 -0.690602 0.307571 -0.615562 0.312546 -0.807969 0.355047 0.447438 -0.666785 0.333774 0.324179 -0.680533 0.319719 0.385381 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.982829 -0.428080 -0.418779 -0.420329 0.260053 0.011083 0.008900 -0.008727 0.002388 0.000409 -0.005483 -0.008831 0.024567 0.00000 -2.21649733e+00 1.32793165e+00 7.65786233e-02 1.17086548e+02 8.38027858e-01 1.21829544e+02 1.34872133e+00 -7.77502368e-01 1.09084234e+02 -12.5302 -3.8622 0.0004 0.0007 0.0009 3.6712 22.5346 29.2242 41.9303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0943 28.7970 41.8622 45.3104 55.5263 56.7224 70.5367 77.5492 89.1395 105.9622 108.9925 122.2925 141.0391 147.8449 171.8440 182.6852 196.2098 202.1835 211.1669 218.1034 237.2366 245.0524 249.4195 259.6953 261.0857 269.4931 273.0445 284.1813 286.6106 303.2821 325.3988 360.7305 368.4744 399.8357 410.3223 428.2501 458.5759 469.8340 488.8086 494.3914 497.6585 509.6928 527.2087 612.4521 621.4195 671.0103 714.9387 737.0175 740.6090 775.5711 808.7411 811.5277 841.9856 863.7320 950.8887 989.4872 1004.6225 1079.0004 1170.9780 1359.7469 1595.4438 1598.6081 1603.9623 1606.0494 1610.8963 1624.6877 1641.2206 1663.9047 1747.7521 2290.0213 2487.4760 3328.1382 3344.5424 3420.8595 3426.8185 3443.5157 3445.8120 3493.7312 3535.0345 3705.1180 3713.3943 3731.9170 3825.0521 3827.6865 3834.6205 3835.0950 3835.4182 6.1012 7.3961 6.4028 6.5048 5.7312 7.5379 5.7390 8.1738 7.3308 7.4483 7.7344 5.5795 6.2296 6.4881 3.7252 3.2112 4.7496 2.9770 6.5162 4.5429 3.5146 1.3894 2.3049 2.0000 1.4641 2.5246 1.3315 2.0075 2.2406 1.1045 1.1388 9.0722 6.4935 1.0602 1.0771 1.0809 1.0812 1.7192 1.4550 1.3490 4.3047 4.0147 1.6325 1.0353 1.0314 1.0632 1.0460 1.1396 5.4590 1.0774 1.0450 1.0755 1.0748 1.0344 8.3478 8.5720 5.9668 1.0825 1.0957 1.1112 1.0804 1.0780 1.0730 1.0781 1.0728 1.0690 1.0669 1.0643 1.0542 1.1531 1.0598 1.0659 1.0660 1.0553 1.0526 1.0785 1.0823 1.0637 1.0613 1.0543 1.0532 1.0696 1.0673 1.0747 1.0742 1.0675 1.0674 0.0018 0.0036 0.0066 0.0079 0.0104 0.0143 0.0168 0.0290 0.0343 0.0493 0.0541 0.0492 0.0730 0.0836 0.0648 0.0631 0.1077 0.0717 0.1712 0.1273 0.1165 0.0492 0.0845 0.0795 0.0588 0.1080 0.0585 0.0955 0.1084 0.0599 0.0710 0.6956 0.5195 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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 -1013.0411058 1.344E-9 7.7E-6 0.2339101 0.260537 -1012.7805688 -1012.7796246 -1012.8639818 5.5566913,-5.3841114,-0.1725798,5.2138539,5.5897694,5.4374829 C01 [X(B1F3H18O9)] -0.5621124 2.4806002 -0.4612801 2.3500235 -0.0459327 -0.0014374 -0.0170206 2.3608125 0.05983 0.0053711 0.0510206 2.3276612 -0.8121166 -0.1399398 -0.3224972 -0.1492973 -0.8001889 -0.2471414 -0.3348275 -0.2535919 -1.0677948 -0.771021 0.1624631 -0.2704168 0.1514633 -0.906242 0.2691348 -0.251952 0.28189 -0.9696456 -1.0376142 -0.2917025 0.2176728 -0.3146653 -0.9070538 0.1051413 0.2071033 0.0753109 -0.7226675 -1.1405435 0.3339178 -0.2368652 0.3412896 -1.3359513 -0.1216048 -0.2506081 -0.1402126 -1.6073357 0.5426113 0.2390799 0.4115394 0.235573 0.5799736 0.5040965 0.3986317 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5982;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.386;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5983;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.3861;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF32 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.5931004262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336645985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406493 0.000000 1.405466 2.308326 0.000000 1.412778 2.300455 2.300448 0.000000 1.485671 2.349229 2.344474 2.385328 0.000000 2.141986 3.281269 2.577696 2.767679 1.039567 0.000000 2.137062 2.659963 3.279474 2.678392 1.037705 1.698941 0.000000 5.528087 6.234948 6.584439 5.114395 4.626677 4.438621 3.879734 0.000000 5.257662 5.660509 6.494316 4.428068 4.971741 5.161104 4.200085 2.493661 0.000000 3.781433 5.108821 3.303155 3.339574 4.156927 3.587455 4.829142 6.247172 6.394761 0.000000 3.411796 3.575114 4.692699 3.614843 2.533590 3.070791 1.496716 3.183156 3.383252 6.014033 0.000000 3.706036 4.027813 5.007373 3.528219 2.996474 3.369864 2.028020 2.470572 2.417112 5.835468 0.983642 0.000000 3.409485 4.679135 3.422820 3.766917 2.528956 1.490246 3.065731 4.658717 5.812488 3.173524 4.228380 4.355527 0.000000 3.933762 5.204456 4.161985 4.007825 3.012698 2.035478 3.271801 3.927080 5.280901 3.378231 4.160411 4.099178 0.983888 0.000000 3.429284 3.209788 4.780198 3.660297 2.885144 3.650355 1.954533 3.977324 3.637111 6.466198 0.982911 1.568623 4.959407 4.991924 0.000000 3.346598 4.711426 3.076777 3.553974 2.890281 1.953446 3.580087 5.247202 6.120444 2.261384 4.837757 4.889559 0.983372 1.562859 5.479694 0.000000 4.665062 5.214085 5.862207 3.964735 4.201883 4.298792 3.443724 1.794773 0.964840 5.765509 2.747571 1.768852 4.897653 4.356110 3.217556 5.267006 0.000000 4.255824 4.997133 5.327987 3.379121 3.955866 3.935151 3.406756 2.264127 1.570147 4.878116 3.140419 2.249564 4.411861 3.869426 3.631849 4.627728 0.987003 0.000000 6.040490 6.825571 6.986490 5.755706 4.981137 4.642006 4.310393 0.981204 3.465822 6.516652 3.734011 3.200006 4.620845 3.824029 4.615180 5.293523 2.761947 3.111779 0.000000 5.957877 6.641433 6.920510 5.888590 4.753602 4.482281 4.032448 1.543454 3.907200 6.847913 3.376350 3.072478 4.579058 3.911081 4.274623 5.373631 3.165135 3.625052 0.965496 0.000000 3.604244 4.929874 2.872373 3.538629 3.879049 3.257066 4.691014 6.529774 6.877784 0.966294 6.011394 5.984961 2.774271 3.230173 6.470716 1.804316 6.171344 5.361422 6.725782 6.934862 0.000000 2.836240 4.082558 1.952342 2.935436 3.362339 2.966271 4.248009 6.608232 6.751725 1.531626 5.631357 5.695959 2.935592 3.539815 5.969420 2.105004 6.075655 5.319115 6.895469 7.027636 0.970479 0.000000 5.113419 6.321115 5.583961 4.784685 4.261003 3.474745 4.163328 2.957402 4.583287 4.203160 4.536452 4.131836 2.735379 1.754929 5.435348 3.105034 3.734053 3.281154 2.737060 3.200505 4.404928 4.842465 0.000000 5.977834 7.227727 6.327966 5.625768 5.151508 4.299819 5.107796 3.614284 5.318257 4.568351 5.479295 5.060812 3.332254 2.382666 6.388952 3.602096 4.529505 4.067699 3.235490 3.760470 4.787138 5.369065 0.964828 0.000000 5.398961 6.470848 6.063951 5.091121 4.420035 3.776896 4.094568 2.116205 4.105053 5.046927 4.145778 3.688319 3.311964 2.374305 5.078178 3.852184 3.257661 3.054081 1.761484 2.276332 5.245980 5.578717 0.986466 1.567346 0.000000 3.745136 2.853407 5.020790 4.036676 3.811328 4.784383 3.214544 5.659173 4.729207 7.248106 2.767480 3.214835 6.233648 6.432320 1.803577 6.590347 4.571348 4.890281 6.371489 6.066876 7.242625 6.556473 7.032072 7.995984 6.773293 0.000000 2.940575 1.907053 4.140632 3.383157 3.240246 4.258109 2.882576 5.876464 5.027989 6.573934 2.919967 3.413402 5.736735 6.049370 2.108977 5.999235 4.768335 4.900724 6.562660 6.291102 6.516429 5.769380 6.835814 7.796807 6.710573 0.970849 0.000000 4.340335 3.325367 5.516317 4.841570 4.291059 5.280369 3.729038 6.276504 5.541642 7.976498 3.268568 3.875824 6.740035 6.998633 2.338192 7.158826 5.358189 5.739722 6.914438 6.495659 7.884635 7.170984 7.683842 8.644666 7.391449 0.965535 1.536074 0.000000 3.862165 4.953868 4.535162 2.842148 3.818232 3.512580 3.734017 3.496904 3.275235 3.237761 4.145885 3.508650 3.622841 3.142709 4.670586 3.493398 2.737643 1.768396 4.050690 4.603730 3.858923 3.979711 2.801333 3.469851 3.135630 5.783392 5.501102 6.647870 0.000000 2.926813 4.051866 3.595966 1.906611 3.071173 2.879545 3.137765 3.942572 3.620594 2.799673 3.805328 3.344665 3.246428 3.026719 4.234809 3.050137 3.045585 2.166380 4.514818 4.901476 3.312015 3.238226 3.228230 3.989429 3.609430 5.195749 4.790531 6.045794 0.969914 0.000000 4.126100 5.320292 4.702286 3.380232 3.767062 3.234619 3.707821 3.165896 3.658857 3.230708 4.167879 3.601143 3.024193 2.365306 4.857807 3.013079 2.948167 2.117300 3.505435 4.057568 3.724723 3.999754 1.836465 2.513254 2.294344 6.177959 5.907127 6.974078 0.978758 1.553760 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9708,-.3454,.0027;2.975,.6385,-.0376;2.5221,-1.6165,-.2332;1.3509,-.3303,1.2722;.9825,-.0583,-1.0688;.288,-.8132,-1.2372;.4942,.8523,-.9731;-3.1718,1.6829,-.0122;-1.9598,2.5187,2.0005;.174,-3.4545,1.1877;-.1405,2.2007,-.8342;-.7502,2.1699,-.063;-.6479,-1.947,-1.4812;-1.5388,-1.7057,-1.1404;.6194,2.757,-.5529;-.3126,-2.6339,-.8626;-1.9136,1.9194,1.2457;-1.7302,1.0174,1.6019;-3.7778,1.365,-.7153;-3.4058,1.708,-1.5376;.5766,-3.6528,.3319;1.3751,-3.1018,.3052;-3.0482,-1.2502,-.3696;-3.7991,-1.8551,-.4017;-3.3987,-.3482,-.5611;2.2234,3.3911,-.0256;2.6452,2.5167,-.0181;2.6649,3.8751,-.7349;-1.4093,-.7058,1.8361;-.4888,-.7567,1.535;-1.9522,-1.0242,1.0865; 0.5004525 0.4125969 0.2776144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04110583859 -1013.04110584 1 1.009737695677e+03 -4.555338954112e+03 1.454988572196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT132.700S Fri Sep 30 00:59:54 2022 -24.65746 -24.65706 -24.65509 -19.16180 -19.13451 -19.13345 -19.13293 -19.13206 -19.12689 -19.12651 -19.12645 -19.12270 -6.87487 -1.21388 -1.17101 -1.16816 -1.06227 -1.03091 -1.02801 -1.02383 -1.02022 -1.01297 -1.00848 -1.00742 -1.00036 -0.59737 -0.58229 -0.55292 -0.54826 -0.54596 -0.54342 -0.53948 -0.53574 -0.53193 -0.52993 -0.52469 -0.51107 -0.50489 -0.44466 -0.43966 -0.43463 -0.43132 -0.42502 -0.41690 -0.40983 -0.40638 -0.39910 -0.39812 -0.39413 -0.38600 -0.38210 -0.37480 -0.37106 -0.33625 -0.33374 -0.33257 -0.33064 -0.32803 -0.32673 -0.32566 -0.32339 -0.00533 0.01631 0.02072 0.03532 0.05225 0.05705 0.07083 0.08109 0.08940 0.10065 0.10666 0.11745 0.12235 0.12895 0.13273 0.13884 0.14096 0.14864 0.15451 0.16370 0.16483 0.16919 0.17234 0.18029 0.18354 0.19304 0.19342 0.20122 0.20459 0.20784 0.20938 0.21667 0.22388 0.23475 0.23719 0.23812 0.24242 0.25066 0.25552 0.25947 0.26263 0.26744 0.27036 0.27676 0.28023 0.28246 0.28442 0.28915 0.29153 0.29581 0.29978 0.30262 0.30863 0.31972 0.33005 0.33437 0.34078 0.34399 0.34974 0.35790 0.37618 0.38134 0.38969 0.39866 0.41012 0.42578 0.43593 0.46027 0.46633 0.48445 0.49152 0.50104 0.51187 0.51583 0.52584 0.52636 0.54789 0.55152 0.55886 0.56629 0.57333 0.58560 0.58983 0.59771 0.60610 0.61063 0.62606 0.63351 0.64422 0.66359 0.66498 0.67138 0.69783 0.71549 0.72703 0.78045 0.92622 0.94213 0.95235 0.96202 0.96819 0.97037 0.97334 0.98215 0.99271 1.00514 1.01084 1.01993 1.03702 1.04453 1.04870 1.06191 1.06409 1.07062 1.07830 1.08430 1.08922 1.09997 1.10175 1.11879 1.12189 1.13412 1.14912 1.15878 1.16168 1.23603 1.24093 1.25176 1.26655 1.27504 1.27695 1.29078 1.29284 1.31189 1.31535 1.33020 1.33986 1.35355 1.35691 1.36356 1.36758 1.37505 1.38060 1.38527 1.40282 1.41175 1.41950 1.42512 1.43952 1.44360 1.44745 1.45881 1.47134 1.47742 1.48877 1.49960 1.52597 1.54171 1.55009 1.56233 1.58098 1.58473 1.58926 1.61591 1.62130 1.62919 1.64786 1.66540 1.68411 1.68848 1.70378 1.71870 1.73280 1.74176 1.76118 1.77770 1.78590 1.81912 1.82700 1.85933 1.89348 1.96840 1.97847 2.02181 2.02597 2.03597 2.04927 2.06007 2.08642 2.12389 2.16993 2.17904 2.20791 2.22466 2.23773 2.28392 2.30265 2.32491 2.34792 2.36419 2.38989 2.39112 2.40657 2.44084 2.44605 2.48954 2.55521 2.57435 2.60376 2.61441 2.63696 2.68195 2.68386 2.70239 2.73250 2.74045 2.75642 2.76718 2.77977 2.80042 2.85579 2.86773 2.91082 2.93643 3.07971 3.08070 3.08476 3.09081 3.10080 3.11169 3.12183 3.13541 3.13725 3.15183 3.16511 3.16558 3.17022 3.19080 3.20171 3.21082 3.23557 3.26890 3.29533 3.30483 3.31440 3.31804 3.32828 3.33063 3.33672 3.35721 3.46594 3.60997 3.68519 3.69398 3.70461 3.70608 3.72583 3.73647 3.75348 3.77066 3.79077 3.80826 3.81802 3.83226 3.83455 3.84312 3.87925 3.88678 3.89612 3.90103 3.91908 3.92659 3.92991 3.94034 3.94888 3.95781 3.96475 3.96628 4.08299 4.23667 4.24504 4.38362 4.64137 4.65408 4.98819 4.99893 5.01005 5.01604 5.02929 5.03326 5.04414 5.06580 5.10090 5.35637 5.37000 5.38244 5.40360 5.41389 5.42968 5.46662 5.48613 5.56378 5.61405 5.62911 5.64142 5.65510 5.68178 5.68408 5.71947 5.74217 5.80449 6.30870 6.31641 6.38301 6.42218 6.43130 6.45060 6.47718 6.61186 6.67404 14.54844 49.87225 49.88762 49.89064 49.90859 49.91012 49.93068 49.94863 49.95769 49.97776 66.82156 66.84428 66.84480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.982830 -0.428080 -0.418779 -0.420329 -0.943916 0.606005 0.597964 0.385419 0.353256 0.303425 -0.840955 0.436836 -0.862653 0.454334 0.415202 0.417219 -0.748111 0.386129 -0.690602 0.307571 -0.615562 0.312546 -0.807969 0.355047 0.447438 -0.666785 0.333774 0.324179 -0.680533 0.319719 0.385381 -0.00000 -5.6338 3.3753 0.1946 6.5704 -85.9388 -80.6650 -86.3738 12.3554 -2.6785 -6.5912 -1.6129 3.6609 -2.0480 12.3554 -2.6785 -6.5912 -17.1495 72.5116 6.9659 -13.1534 -9.7256 -18.8562 -5.1333 26.3307 10.9346 -31.0080 -2361.2722 -2006.4913 -555.5897 294.6641 -6.5846 129.7621 -114.4543 12.1801 5.6320 -547.8338 -426.2997 -350.9247 -28.7664 -93.1258 -50.8926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0411058 RMSD=1.586e-09 Dipole=-0.5621123,2.4806005,-0.4612805 Quadrupole=5.5566904,-5.3841129,-0.1725775,5.213852,5.5897691,5.4374829 PG=C01 [X(B1F3H18O9)] 0 0.0282052555 -1.9704991885 -0.2802537044 0 -0.6517461771 -2.683179522 -1.2842335103 0 0.5448946102 -2.8548067664 0.6822257663 0 1.0869878455 -1.2374880077 -0.8613009028 0 -0.9356596555 -1.0605113409 0.3906443559 0 -0.5801483215 -0.6077503048 1.2562766271 0 -1.3584312904 -0.3451265554 -0.2309030759 0 -0.8139132276 3.4909881188 -0.4310442858 0 0.2349964103 2.7573173871 -2.5711050362 0 2.9337724197 -0.928275062 1.9039350343 0 -1.9929178808 0.628989071 -1.173603041 0 -1.3099164984 1.28772064 -1.4327030811 0 -0.0464658774 -0.0296354738 2.5218991039 0 0.1492577541 0.9241921359 2.3806839191 0 -2.1454225921 0.0738207229 -1.9702493162 0 0.8321474081 -0.4646402181 2.5982498315 0 -0.0257170854 2.4776292654 -1.6852617154 0 0.777995955 2.104932559 -1.2501562066 0 -1.1523858 3.9159062532 0.3860495273 0 -2.0430492463 3.5610132781 0.4998540235 0 2.3313976669 -1.4566203899 2.4440458297 0 1.9308286875 -2.0828149494 1.8201428211 0 0.6096238356 2.5727155646 1.993114167 0 0.9911275837 3.1330241512 2.6797012892 0 -0.0494914628 3.1232194581 1.5076994332 0 -2.2041403028 -1.2454573758 -3.1986416026 0 -1.7146304739 -1.876675653 -2.646833992 0 -3.0912412509 -1.6184023328 -3.2775176905 0 1.9553381025 1.3740370518 -0.1515750976 0 1.6778162046 0.4453664047 -0.1874403792 0 1.5752411146 1.7332030482 0.6757659248 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5983;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.3861;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF32 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1077.5931004262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336645985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406493 0.000000 1.405466 2.308326 0.000000 1.412778 2.300455 2.300448 0.000000 1.485671 2.349229 2.344474 2.385328 0.000000 2.141986 3.281269 2.577696 2.767679 1.039567 0.000000 2.137062 2.659963 3.279474 2.678392 1.037705 1.698941 0.000000 5.528087 6.234948 6.584439 5.114395 4.626677 4.438621 3.879734 0.000000 5.257662 5.660509 6.494316 4.428068 4.971741 5.161104 4.200085 2.493661 0.000000 3.781433 5.108821 3.303155 3.339574 4.156927 3.587455 4.829142 6.247172 6.394761 0.000000 3.411796 3.575114 4.692699 3.614843 2.533590 3.070791 1.496716 3.183156 3.383252 6.014033 0.000000 3.706036 4.027813 5.007373 3.528219 2.996474 3.369864 2.028020 2.470572 2.417112 5.835468 0.983642 0.000000 3.409485 4.679135 3.422820 3.766917 2.528956 1.490246 3.065731 4.658717 5.812488 3.173524 4.228380 4.355527 0.000000 3.933762 5.204456 4.161985 4.007825 3.012698 2.035478 3.271801 3.927080 5.280901 3.378231 4.160411 4.099178 0.983888 0.000000 3.429284 3.209788 4.780198 3.660297 2.885144 3.650355 1.954533 3.977324 3.637111 6.466198 0.982911 1.568623 4.959407 4.991924 0.000000 3.346598 4.711426 3.076777 3.553974 2.890281 1.953446 3.580087 5.247202 6.120444 2.261384 4.837757 4.889559 0.983372 1.562859 5.479694 0.000000 4.665062 5.214085 5.862207 3.964735 4.201883 4.298792 3.443724 1.794773 0.964840 5.765509 2.747571 1.768852 4.897653 4.356110 3.217556 5.267006 0.000000 4.255824 4.997133 5.327987 3.379121 3.955866 3.935151 3.406756 2.264127 1.570147 4.878116 3.140419 2.249564 4.411861 3.869426 3.631849 4.627728 0.987003 0.000000 6.040490 6.825571 6.986490 5.755706 4.981137 4.642006 4.310393 0.981204 3.465822 6.516652 3.734011 3.200006 4.620845 3.824029 4.615180 5.293523 2.761947 3.111779 0.000000 5.957877 6.641433 6.920510 5.888590 4.753602 4.482281 4.032448 1.543454 3.907200 6.847913 3.376350 3.072478 4.579058 3.911081 4.274623 5.373631 3.165135 3.625052 0.965496 0.000000 3.604244 4.929874 2.872373 3.538629 3.879049 3.257066 4.691014 6.529774 6.877784 0.966294 6.011394 5.984961 2.774271 3.230173 6.470716 1.804316 6.171344 5.361422 6.725782 6.934862 0.000000 2.836240 4.082558 1.952342 2.935436 3.362339 2.966271 4.248009 6.608232 6.751725 1.531626 5.631357 5.695959 2.935592 3.539815 5.969420 2.105004 6.075655 5.319115 6.895469 7.027636 0.970479 0.000000 5.113419 6.321115 5.583961 4.784685 4.261003 3.474745 4.163328 2.957402 4.583287 4.203160 4.536452 4.131836 2.735379 1.754929 5.435348 3.105034 3.734053 3.281154 2.737060 3.200505 4.404928 4.842465 0.000000 5.977834 7.227727 6.327966 5.625768 5.151508 4.299819 5.107796 3.614284 5.318257 4.568351 5.479295 5.060812 3.332254 2.382666 6.388952 3.602096 4.529505 4.067699 3.235490 3.760470 4.787138 5.369065 0.964828 0.000000 5.398961 6.470848 6.063951 5.091121 4.420035 3.776896 4.094568 2.116205 4.105053 5.046927 4.145778 3.688319 3.311964 2.374305 5.078178 3.852184 3.257661 3.054081 1.761484 2.276332 5.245980 5.578717 0.986466 1.567346 0.000000 3.745136 2.853407 5.020790 4.036676 3.811328 4.784383 3.214544 5.659173 4.729207 7.248106 2.767480 3.214835 6.233648 6.432320 1.803577 6.590347 4.571348 4.890281 6.371489 6.066876 7.242625 6.556473 7.032072 7.995984 6.773293 0.000000 2.940575 1.907053 4.140632 3.383157 3.240246 4.258109 2.882576 5.876464 5.027989 6.573934 2.919967 3.413402 5.736735 6.049370 2.108977 5.999235 4.768335 4.900724 6.562660 6.291102 6.516429 5.769380 6.835814 7.796807 6.710573 0.970849 0.000000 4.340335 3.325367 5.516317 4.841570 4.291059 5.280369 3.729038 6.276504 5.541642 7.976498 3.268568 3.875824 6.740035 6.998633 2.338192 7.158826 5.358189 5.739722 6.914438 6.495659 7.884635 7.170984 7.683842 8.644666 7.391449 0.965535 1.536074 0.000000 3.862165 4.953868 4.535162 2.842148 3.818232 3.512580 3.734017 3.496904 3.275235 3.237761 4.145885 3.508650 3.622841 3.142709 4.670586 3.493398 2.737643 1.768396 4.050690 4.603730 3.858923 3.979711 2.801333 3.469851 3.135630 5.783392 5.501102 6.647870 0.000000 2.926813 4.051866 3.595966 1.906611 3.071173 2.879545 3.137765 3.942572 3.620594 2.799673 3.805328 3.344665 3.246428 3.026719 4.234809 3.050137 3.045585 2.166380 4.514818 4.901476 3.312015 3.238226 3.228230 3.989429 3.609430 5.195749 4.790531 6.045794 0.969914 0.000000 4.126100 5.320292 4.702286 3.380232 3.767062 3.234619 3.707821 3.165896 3.658857 3.230708 4.167879 3.601143 3.024193 2.365306 4.857807 3.013079 2.948167 2.117300 3.505435 4.057568 3.724723 3.999754 1.836465 2.513254 2.294344 6.177959 5.907127 6.974078 0.978758 1.553760 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9708,-.3454,.0027;2.975,.6385,-.0376;2.5221,-1.6165,-.2332;1.3509,-.3303,1.2722;.9825,-.0583,-1.0688;.288,-.8132,-1.2372;.4942,.8523,-.9731;-3.1718,1.6829,-.0122;-1.9598,2.5187,2.0005;.174,-3.4545,1.1877;-.1405,2.2007,-.8342;-.7502,2.1699,-.063;-.6479,-1.947,-1.4812;-1.5388,-1.7057,-1.1404;.6194,2.757,-.5529;-.3126,-2.6339,-.8626;-1.9136,1.9194,1.2457;-1.7302,1.0174,1.6019;-3.7778,1.365,-.7153;-3.4058,1.708,-1.5376;.5766,-3.6528,.3319;1.3751,-3.1018,.3052;-3.0482,-1.2502,-.3696;-3.7991,-1.8551,-.4017;-3.3987,-.3482,-.5611;2.2234,3.3911,-.0256;2.6452,2.5167,-.0181;2.6649,3.8751,-.7349;-1.4093,-.7058,1.8361;-.4888,-.7567,1.535;-1.9522,-1.0242,1.0865; 0.5004525 0.4125969 0.2776144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04110583859 -1013.04110584 1 1.009737695677e+03 -4.555338954112e+03 1.454988572196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8074 158.80 0.0771 0.000 61 62 0.67896 61 63 -0.11135 -1012.75418936 2 Singlet-A 7.8787 157.37 0.0103 0.000 58 62 0.16785 59 62 -0.10062 60 62 0.61740 60 63 -0.16517 3 Singlet-A 7.9696 155.57 0.0745 0.000 58 62 0.61082 58 63 0.14539 60 62 -0.21186 4 Singlet-A 7.9882 155.21 0.0442 0.000 58 62 0.11760 59 62 0.62578 59 64 -0.25628 5 Singlet-A 8.0281 154.44 0.1086 0.000 57 62 0.62989 57 63 0.20963 58 63 0.10645 6 Singlet-A 8.0595 153.84 0.0343 0.000 54 63 -0.12208 55 62 -0.26978 56 62 0.56432 58 63 -0.12627 60 62 -0.13562 7 Singlet-A 8.1308 152.49 0.0811 0.000 55 62 0.58699 55 63 -0.10359 56 62 0.30028 56 64 -0.10959 8 Singlet-A 8.1850 151.48 0.0326 0.000 54 62 0.64647 56 63 -0.11064 9 Singlet-A 8.6142 143.93 0.0128 0.000 57 62 -0.16598 57 63 0.18113 58 62 -0.22054 58 63 0.29526 60 63 -0.28507 61 63 0.42040 10 Singlet-A 8.6458 143.40 0.0044 0.000 56 62 -0.14391 57 62 0.16036 57 63 -0.21141 58 63 -0.37404 61 63 0.42022 61 64 -0.16335 11 Singlet-A 8.6771 142.89 0.0013 0.000 58 63 0.10818 60 62 0.13217 60 63 0.56449 60 64 -0.13991 61 63 0.28413 12 Singlet-A 8.7313 142.00 0.0041 0.000 59 62 -0.19675 59 64 -0.36135 59 66 0.11741 61 63 0.13725 61 64 0.49146 13 Singlet-A 8.7329 141.97 0.0285 0.000 59 62 0.20664 59 64 0.42387 59 66 -0.13439 60 64 0.12465 61 63 0.10558 61 64 0.43157 14 Singlet-A 8.7478 141.73 0.0053 0.000 54 62 -0.14148 54 63 0.14609 55 63 0.15129 56 63 -0.17792 57 62 -0.14594 57 63 0.39405 58 63 -0.35609 59 64 -0.14827 60 64 0.15646 15 Singlet-A 8.7851 141.13 0.0035 0.000 56 64 -0.10848 58 63 0.17208 58 64 -0.10312 60 63 0.11828 60 64 0.60404 16 Singlet-A 8.8343 140.34 0.0056 0.000 54 63 -0.18550 57 64 -0.26997 58 64 0.54502 59 63 0.13263 17 Singlet-A 8.8580 139.97 0.0121 0.000 54 62 -0.11608 54 63 -0.11157 55 63 0.28811 56 63 -0.23789 56 64 0.16102 57 64 0.16466 59 63 0.46306 18 Singlet-A 8.8678 139.81 0.0023 0.000 54 63 0.16870 55 63 -0.27791 56 63 0.20567 56 64 -0.15206 57 63 0.23622 59 63 0.46291 19 Singlet-A 8.9222 138.96 0.0180 0.000 55 62 0.10111 55 64 0.34244 56 62 0.15457 56 63 0.20883 56 64 0.44219 56 67 -0.12383 60 64 0.15768 20 Singlet-A 8.9289 138.86 0.0275 0.000 54 63 0.37121 54 64 -0.17413 55 62 -0.12750 55 63 -0.21773 56 63 -0.17871 57 63 -0.19419 57 64 0.29264 58 64 0.28858 PT6810.500S Fri Sep 30 01:14:26 2022 -24.65746 -24.65706 -24.65509 -19.16180 -19.13451 -19.13345 -19.13293 -19.13206 -19.12689 -19.12651 -19.12645 -19.12270 -6.87487 -1.21388 -1.17101 -1.16816 -1.06227 -1.03091 -1.02801 -1.02383 -1.02022 -1.01297 -1.00848 -1.00742 -1.00036 -0.59737 -0.58229 -0.55292 -0.54826 -0.54596 -0.54342 -0.53948 -0.53574 -0.53193 -0.52993 -0.52469 -0.51107 -0.50489 -0.44466 -0.43966 -0.43463 -0.43132 -0.42502 -0.41690 -0.40983 -0.40638 -0.39910 -0.39812 -0.39413 -0.38600 -0.38210 -0.37480 -0.37106 -0.33625 -0.33374 -0.33257 -0.33064 -0.32803 -0.32673 -0.32566 -0.32339 -0.00533 0.01631 0.02072 0.03532 0.05225 0.05705 0.07083 0.08109 0.08940 0.10065 0.10666 0.11745 0.12235 0.12895 0.13273 0.13884 0.14096 0.14864 0.15451 0.16370 0.16483 0.16919 0.17234 0.18029 0.18354 0.19304 0.19342 0.20122 0.20459 0.20784 0.20938 0.21667 0.22388 0.23475 0.23719 0.23812 0.24242 0.25066 0.25552 0.25947 0.26263 0.26744 0.27036 0.27676 0.28023 0.28246 0.28442 0.28915 0.29153 0.29581 0.29978 0.30262 0.30863 0.31972 0.33005 0.33437 0.34078 0.34399 0.34974 0.35790 0.37618 0.38134 0.38969 0.39866 0.41012 0.42578 0.43593 0.46027 0.46633 0.48445 0.49152 0.50104 0.51187 0.51583 0.52584 0.52636 0.54789 0.55152 0.55886 0.56629 0.57333 0.58560 0.58983 0.59771 0.60610 0.61063 0.62606 0.63351 0.64422 0.66359 0.66498 0.67138 0.69783 0.71549 0.72703 0.78045 0.92622 0.94213 0.95235 0.96202 0.96819 0.97037 0.97334 0.98215 0.99271 1.00514 1.01084 1.01993 1.03702 1.04453 1.04870 1.06191 1.06409 1.07062 1.07830 1.08430 1.08922 1.09997 1.10175 1.11879 1.12189 1.13412 1.14912 1.15878 1.16168 1.23603 1.24093 1.25176 1.26655 1.27504 1.27695 1.29078 1.29284 1.31189 1.31535 1.33020 1.33986 1.35355 1.35691 1.36356 1.36758 1.37505 1.38060 1.38527 1.40282 1.41175 1.41950 1.42512 1.43952 1.44360 1.44745 1.45881 1.47134 1.47742 1.48877 1.49960 1.52597 1.54171 1.55009 1.56233 1.58098 1.58473 1.58926 1.61591 1.62130 1.62919 1.64786 1.66540 1.68411 1.68848 1.70378 1.71870 1.73280 1.74176 1.76118 1.77770 1.78590 1.81912 1.82700 1.85933 1.89348 1.96840 1.97847 2.02181 2.02597 2.03597 2.04927 2.06007 2.08642 2.12389 2.16993 2.17904 2.20791 2.22466 2.23773 2.28392 2.30265 2.32491 2.34792 2.36419 2.38989 2.39112 2.40657 2.44084 2.44605 2.48954 2.55521 2.57435 2.60376 2.61441 2.63696 2.68195 2.68386 2.70239 2.73250 2.74045 2.75642 2.76718 2.77977 2.80042 2.85579 2.86773 2.91082 2.93643 3.07971 3.08070 3.08476 3.09081 3.10080 3.11169 3.12183 3.13541 3.13725 3.15183 3.16511 3.16558 3.17022 3.19080 3.20171 3.21082 3.23557 3.26890 3.29533 3.30483 3.31440 3.31804 3.32828 3.33063 3.33672 3.35721 3.46594 3.60997 3.68519 3.69398 3.70461 3.70608 3.72583 3.73647 3.75348 3.77066 3.79077 3.80826 3.81802 3.83226 3.83455 3.84312 3.87925 3.88678 3.89612 3.90103 3.91908 3.92659 3.92991 3.94034 3.94888 3.95781 3.96475 3.96628 4.08299 4.23667 4.24504 4.38362 4.64137 4.65408 4.98819 4.99893 5.01005 5.01604 5.02929 5.03326 5.04414 5.06580 5.10090 5.35637 5.37000 5.38244 5.40360 5.41389 5.42968 5.46662 5.48613 5.56378 5.61405 5.62911 5.64142 5.65510 5.68178 5.68408 5.71947 5.74217 5.80449 6.30870 6.31641 6.38301 6.42218 6.43130 6.45060 6.47718 6.61186 6.67404 14.54844 49.87225 49.88762 49.89064 49.90859 49.91012 49.93068 49.94863 49.95769 49.97776 66.82156 66.84428 66.84480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.982830 -0.428080 -0.418779 -0.420329 -0.943916 0.606005 0.597964 0.385419 0.353256 0.303425 -0.840955 0.436836 -0.862653 0.454334 0.415202 0.417219 -0.748111 0.386129 -0.690602 0.307571 -0.615562 0.312546 -0.807969 0.355047 0.447438 -0.666785 0.333774 0.324179 -0.680533 0.319719 0.385381 -0.00000 -5.6338 3.3753 0.1946 6.5704 -85.9388 -80.6650 -86.3738 12.3554 -2.6785 -6.5912 -1.6129 3.6609 -2.0480 12.3554 -2.6785 -6.5912 -17.1495 72.5116 6.9659 -13.1534 -9.7256 -18.8562 -5.1333 26.3307 10.9346 -31.0080 -2361.2722 -2006.4913 -555.5897 294.6641 -6.5846 129.7621 -114.4543 12.1801 5.6320 -547.8338 -426.2997 -350.9247 -28.7664 -93.1258 -50.8926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0411058 RMSD=1.585e-09 PG=C01 [X(B1F3H18O9)] 0 0.0282052555 -1.9704991885 -0.2802537044 0 -0.6517461771 -2.683179522 -1.2842335103 0 0.5448946102 -2.8548067664 0.6822257663 0 1.0869878455 -1.2374880077 -0.8613009028 0 -0.9356596555 -1.0605113409 0.3906443559 0 -0.5801483215 -0.6077503048 1.2562766271 0 -1.3584312904 -0.3451265554 -0.2309030759 0 -0.8139132276 3.4909881188 -0.4310442858 0 0.2349964103 2.7573173871 -2.5711050362 0 2.9337724197 -0.928275062 1.9039350343 0 -1.9929178808 0.628989071 -1.173603041 0 -1.3099164984 1.28772064 -1.4327030811 0 -0.0464658774 -0.0296354738 2.5218991039 0 0.1492577541 0.9241921359 2.3806839191 0 -2.1454225921 0.0738207229 -1.9702493162 0 0.8321474081 -0.4646402181 2.5982498315 0 -0.0257170854 2.4776292654 -1.6852617154 0 0.777995955 2.104932559 -1.2501562066 0 -1.1523858 3.9159062532 0.3860495273 0 -2.0430492463 3.5610132781 0.4998540235 0 2.3313976669 -1.4566203899 2.4440458297 0 1.9308286875 -2.0828149494 1.8201428211 0 0.6096238356 2.5727155646 1.993114167 0 0.9911275837 3.1330241512 2.6797012892 0 -0.0494914628 3.1232194581 1.5076994332 0 -2.2041403028 -1.2454573758 -3.1986416026 0 -1.7146304739 -1.876675653 -2.646833992 0 -3.0912412509 -1.6184023328 -3.2775176905 0 1.9553381025 1.3740370518 -0.1515750976 0 1.6778162046 0.4453664047 -0.1874403792 0 1.5752411146 1.7332030482 0.6757659248 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0282,-1.9705,-.2803;-.6517,-2.6832,-1.2842;.5449,-2.8548,.6822;1.087,-1.2375,-.8613;-.9357,-1.0605,.3906;-.5801,-.6078,1.2563;-1.3584,-.3451,-.2309;-.8139,3.491,-.431;.235,2.7573,-2.5711;2.9338,-.9283,1.9039;-1.9929,.629,-1.1736;-1.3099,1.2877,-1.4327;-.0465,-.0296,2.5219;.1493,.9242,2.3807;-2.1454,.0738,-1.9702;.8321,-.4646,2.5983;-.0257,2.4776,-1.6853;.778,2.1049,-1.2502;-1.1524,3.9159,.3861;-2.043,3.561,.4999;2.3314,-1.4566,2.444;1.9308,-2.0828,1.8201;.6096,2.5727,1.9931;.9911,3.133,2.6797;-.0495,3.1232,1.5077;-2.2041,-1.2455,-3.1986;-1.7146,-1.8767,-2.6468;-3.0912,-1.6184,-3.2775;1.9553,1.374,-.1516;1.6778,.4454,-.1874;1.5752,1.7332,.6758; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF32 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1077.5931004262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336645985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406493 0.000000 1.405466 2.308326 0.000000 1.412778 2.300455 2.300448 0.000000 1.485671 2.349229 2.344474 2.385328 0.000000 2.141986 3.281269 2.577696 2.767679 1.039567 0.000000 2.137062 2.659963 3.279474 2.678392 1.037705 1.698941 0.000000 5.528087 6.234948 6.584439 5.114395 4.626677 4.438621 3.879734 0.000000 5.257662 5.660509 6.494316 4.428068 4.971741 5.161104 4.200085 2.493661 0.000000 3.781433 5.108821 3.303155 3.339574 4.156927 3.587455 4.829142 6.247172 6.394761 0.000000 3.411796 3.575114 4.692699 3.614843 2.533590 3.070791 1.496716 3.183156 3.383252 6.014033 0.000000 3.706036 4.027813 5.007373 3.528219 2.996474 3.369864 2.028020 2.470572 2.417112 5.835468 0.983642 0.000000 3.409485 4.679135 3.422820 3.766917 2.528956 1.490246 3.065731 4.658717 5.812488 3.173524 4.228380 4.355527 0.000000 3.933762 5.204456 4.161985 4.007825 3.012698 2.035478 3.271801 3.927080 5.280901 3.378231 4.160411 4.099178 0.983888 0.000000 3.429284 3.209788 4.780198 3.660297 2.885144 3.650355 1.954533 3.977324 3.637111 6.466198 0.982911 1.568623 4.959407 4.991924 0.000000 3.346598 4.711426 3.076777 3.553974 2.890281 1.953446 3.580087 5.247202 6.120444 2.261384 4.837757 4.889559 0.983372 1.562859 5.479694 0.000000 4.665062 5.214085 5.862207 3.964735 4.201883 4.298792 3.443724 1.794773 0.964840 5.765509 2.747571 1.768852 4.897653 4.356110 3.217556 5.267006 0.000000 4.255824 4.997133 5.327987 3.379121 3.955866 3.935151 3.406756 2.264127 1.570147 4.878116 3.140419 2.249564 4.411861 3.869426 3.631849 4.627728 0.987003 0.000000 6.040490 6.825571 6.986490 5.755706 4.981137 4.642006 4.310393 0.981204 3.465822 6.516652 3.734011 3.200006 4.620845 3.824029 4.615180 5.293523 2.761947 3.111779 0.000000 5.957877 6.641433 6.920510 5.888590 4.753602 4.482281 4.032448 1.543454 3.907200 6.847913 3.376350 3.072478 4.579058 3.911081 4.274623 5.373631 3.165135 3.625052 0.965496 0.000000 3.604244 4.929874 2.872373 3.538629 3.879049 3.257066 4.691014 6.529774 6.877784 0.966294 6.011394 5.984961 2.774271 3.230173 6.470716 1.804316 6.171344 5.361422 6.725782 6.934862 0.000000 2.836240 4.082558 1.952342 2.935436 3.362339 2.966271 4.248009 6.608232 6.751725 1.531626 5.631357 5.695959 2.935592 3.539815 5.969420 2.105004 6.075655 5.319115 6.895469 7.027636 0.970479 0.000000 5.113419 6.321115 5.583961 4.784685 4.261003 3.474745 4.163328 2.957402 4.583287 4.203160 4.536452 4.131836 2.735379 1.754929 5.435348 3.105034 3.734053 3.281154 2.737060 3.200505 4.404928 4.842465 0.000000 5.977834 7.227727 6.327966 5.625768 5.151508 4.299819 5.107796 3.614284 5.318257 4.568351 5.479295 5.060812 3.332254 2.382666 6.388952 3.602096 4.529505 4.067699 3.235490 3.760470 4.787138 5.369065 0.964828 0.000000 5.398961 6.470848 6.063951 5.091121 4.420035 3.776896 4.094568 2.116205 4.105053 5.046927 4.145778 3.688319 3.311964 2.374305 5.078178 3.852184 3.257661 3.054081 1.761484 2.276332 5.245980 5.578717 0.986466 1.567346 0.000000 3.745136 2.853407 5.020790 4.036676 3.811328 4.784383 3.214544 5.659173 4.729207 7.248106 2.767480 3.214835 6.233648 6.432320 1.803577 6.590347 4.571348 4.890281 6.371489 6.066876 7.242625 6.556473 7.032072 7.995984 6.773293 0.000000 2.940575 1.907053 4.140632 3.383157 3.240246 4.258109 2.882576 5.876464 5.027989 6.573934 2.919967 3.413402 5.736735 6.049370 2.108977 5.999235 4.768335 4.900724 6.562660 6.291102 6.516429 5.769380 6.835814 7.796807 6.710573 0.970849 0.000000 4.340335 3.325367 5.516317 4.841570 4.291059 5.280369 3.729038 6.276504 5.541642 7.976498 3.268568 3.875824 6.740035 6.998633 2.338192 7.158826 5.358189 5.739722 6.914438 6.495659 7.884635 7.170984 7.683842 8.644666 7.391449 0.965535 1.536074 0.000000 3.862165 4.953868 4.535162 2.842148 3.818232 3.512580 3.734017 3.496904 3.275235 3.237761 4.145885 3.508650 3.622841 3.142709 4.670586 3.493398 2.737643 1.768396 4.050690 4.603730 3.858923 3.979711 2.801333 3.469851 3.135630 5.783392 5.501102 6.647870 0.000000 2.926813 4.051866 3.595966 1.906611 3.071173 2.879545 3.137765 3.942572 3.620594 2.799673 3.805328 3.344665 3.246428 3.026719 4.234809 3.050137 3.045585 2.166380 4.514818 4.901476 3.312015 3.238226 3.228230 3.989429 3.609430 5.195749 4.790531 6.045794 0.969914 0.000000 4.126100 5.320292 4.702286 3.380232 3.767062 3.234619 3.707821 3.165896 3.658857 3.230708 4.167879 3.601143 3.024193 2.365306 4.857807 3.013079 2.948167 2.117300 3.505435 4.057568 3.724723 3.999754 1.836465 2.513254 2.294344 6.177959 5.907127 6.974078 0.978758 1.553760 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9708,-.3454,.0027;2.975,.6385,-.0376;2.5221,-1.6165,-.2332;1.3509,-.3303,1.2722;.9825,-.0583,-1.0688;.288,-.8132,-1.2372;.4942,.8523,-.9731;-3.1718,1.6829,-.0122;-1.9598,2.5187,2.0005;.174,-3.4545,1.1877;-.1405,2.2007,-.8342;-.7502,2.1699,-.063;-.6479,-1.947,-1.4812;-1.5388,-1.7057,-1.1404;.6194,2.757,-.5529;-.3126,-2.6339,-.8626;-1.9136,1.9194,1.2457;-1.7302,1.0174,1.6019;-3.7778,1.365,-.7153;-3.4058,1.708,-1.5376;.5766,-3.6528,.3319;1.3751,-3.1018,.3052;-3.0482,-1.2502,-.3696;-3.7991,-1.8551,-.4017;-3.3987,-.3482,-.5611;2.2234,3.3911,-.0256;2.6452,2.5167,-.0181;2.6649,3.8751,-.7349;-1.4093,-.7058,1.8361;-.4888,-.7567,1.535;-1.9522,-1.0242,1.0865; 0.5004525 0.4125969 0.2776144 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.29D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04796225138 -1013.08754761088 -0.039585359502 -1013.08772560341 -0.000177992530 -1013.08788501501 -0.000159411605 -1013.08789575770 -0.000010742689 -1013.08789670025 -0.000000942545 -1013.08789673900 -0.000000038752 -1013.08789675099 -0.000000011993 -1013.08789675111 -0.000000000120 -1013.08789675106 0.000000000056 -1013.08789675 10 1.009609136111e+03 -4.555696233901e+03 1.455427620639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3396.700S Fri Sep 30 01:22:10 2022 -24.65552 -24.65496 -24.65298 -19.15952 -19.13412 -19.13317 -19.13257 -19.13175 -19.12679 -19.12614 -19.12606 -19.12248 -6.86435 -1.20992 -1.16778 -1.16496 -1.05986 -1.02993 -1.02686 -1.02252 -1.01919 -1.01184 -1.00737 -1.00610 -0.99924 -0.59383 -0.57995 -0.55120 -0.54653 -0.54446 -0.54178 -0.53820 -0.53436 -0.53067 -0.52883 -0.52279 -0.50828 -0.50212 -0.44435 -0.43857 -0.43356 -0.43040 -0.42442 -0.41652 -0.40940 -0.40589 -0.39872 -0.39768 -0.39397 -0.38571 -0.38135 -0.37464 -0.37054 -0.33615 -0.33382 -0.33274 -0.33083 -0.32817 -0.32702 -0.32570 -0.32353 -0.00587 0.01569 0.01992 0.03445 0.05139 0.05522 0.06905 0.07895 0.08782 0.09885 0.10458 0.11512 0.11974 0.12703 0.13122 0.13611 0.13934 0.14666 0.15142 0.16118 0.16242 0.16760 0.17017 0.17613 0.18026 0.18935 0.19059 0.19750 0.20118 0.20313 0.20573 0.20921 0.21747 0.22840 0.23284 0.23578 0.23666 0.24467 0.24831 0.25113 0.25647 0.26148 0.26521 0.26893 0.27234 0.27616 0.27754 0.28002 0.28390 0.28755 0.29027 0.29562 0.30026 0.31006 0.31828 0.32097 0.32953 0.33287 0.33878 0.34467 0.37002 0.37104 0.38462 0.38576 0.38764 0.39869 0.41250 0.41792 0.43409 0.44994 0.45905 0.46584 0.47248 0.48217 0.49218 0.49952 0.50416 0.50614 0.52191 0.52774 0.52847 0.53747 0.54383 0.54848 0.55953 0.56247 0.57126 0.57865 0.59033 0.59707 0.59963 0.61141 0.61664 0.62220 0.63032 0.63182 0.64692 0.65651 0.66124 0.67140 0.67360 0.68536 0.69761 0.70122 0.70970 0.71140 0.73171 0.74031 0.74334 0.75462 0.76354 0.76886 0.77353 0.78360 0.78964 0.79895 0.81977 0.82576 0.83461 0.84231 0.85308 0.85526 0.86506 0.87084 0.87859 0.88858 0.89316 0.90146 0.91245 0.91676 0.92216 0.93654 0.94630 0.95307 0.95595 0.96395 0.97429 0.97982 0.98771 0.99449 1.00057 1.00574 1.01705 1.02233 1.02398 1.02763 1.03336 1.03906 1.04038 1.04995 1.05394 1.06396 1.07205 1.08076 1.08288 1.09538 1.09927 1.10850 1.11604 1.12787 1.13131 1.13469 1.14703 1.15281 1.15756 1.16526 1.17138 1.17439 1.17977 1.19120 1.19643 1.20749 1.21308 1.21514 1.23675 1.24437 1.24923 1.25774 1.27022 1.27603 1.28374 1.29097 1.29609 1.30401 1.31204 1.32387 1.32793 1.33296 1.34268 1.34696 1.35704 1.35981 1.36993 1.38093 1.38444 1.39528 1.40498 1.41457 1.42995 1.43680 1.43876 1.45077 1.45723 1.46338 1.47350 1.48723 1.49298 1.49917 1.50971 1.51942 1.52553 1.54319 1.54727 1.55120 1.56452 1.57304 1.58961 1.59749 1.60073 1.61942 1.62757 1.63409 1.64045 1.65041 1.65899 1.67040 1.69523 1.69653 1.70489 1.72718 1.74101 1.75994 1.76710 1.78953 1.79764 1.80355 1.81199 1.83853 1.84958 1.87104 1.87864 1.89562 1.92366 1.94156 1.96495 2.01884 2.03419 2.03746 2.06479 2.07423 2.09015 2.10881 2.12157 2.13100 2.16389 2.18388 2.19452 2.23050 2.25425 2.28695 2.29946 2.30701 2.33361 2.34096 2.35638 2.37211 2.38325 2.45170 2.55414 2.56712 2.63637 2.65272 2.69782 2.71993 2.72323 2.74381 2.76612 2.77320 2.78312 2.79437 2.79834 2.81233 2.82653 2.83540 2.84115 2.85586 2.88404 2.89850 2.90954 2.97181 2.98282 3.02046 3.09016 3.11643 3.13238 3.14210 3.16056 3.18608 3.19487 3.21824 3.22971 3.24104 3.25446 3.27001 3.28083 3.30267 3.30646 3.31246 3.33481 3.35365 3.35667 3.36202 3.38460 3.39535 3.39970 3.41361 3.42112 3.43036 3.44515 3.44944 3.45820 3.46260 3.46961 3.47912 3.49410 3.49675 3.50480 3.50822 3.53039 3.54003 3.54981 3.55439 3.56673 3.57209 3.58826 3.61585 3.62674 3.64990 3.71472 3.72489 3.73340 3.74797 3.81670 3.82961 3.83168 3.85418 3.91158 3.92206 3.95544 4.01344 4.02864 4.04259 4.04548 4.07516 4.09343 4.11173 4.13142 4.14254 4.16800 4.18389 4.19200 4.19317 4.21668 4.21710 4.23052 4.23780 4.24647 4.27388 4.29742 4.30340 4.32828 4.36256 4.39343 4.40963 4.41805 4.44417 4.48033 4.60982 4.62738 4.63353 4.64602 4.65005 4.65678 4.67441 4.68911 4.70071 4.70982 4.72305 4.73595 4.73718 4.75173 4.75976 4.77759 4.78629 4.79072 4.82670 4.83057 4.84444 4.85329 4.86989 4.88108 4.89009 4.90343 4.91617 4.94297 4.95849 4.97467 4.98996 5.01076 5.02313 5.02732 5.04326 5.04668 5.05502 5.07869 5.08379 5.12180 5.14286 5.14747 5.15137 5.17888 5.18200 5.19257 5.20362 5.20824 5.23680 5.24412 5.24849 5.26178 5.26454 5.28628 5.29785 5.30059 5.30768 5.31855 5.32415 5.33066 5.34760 5.35363 5.36565 5.37282 5.37470 5.38173 5.40236 5.40845 5.41283 5.42418 5.42593 5.44295 5.45315 5.47184 5.48377 5.49760 5.50431 5.52871 5.53954 5.56302 5.56667 5.57081 5.58090 5.59137 5.60026 5.60596 5.61126 5.61560 5.62736 5.66312 5.67494 5.67749 5.69432 5.71703 5.74203 5.75196 5.75390 5.75912 5.77410 5.78855 5.81166 5.82403 5.83342 5.83959 5.86942 5.88789 5.92715 5.93977 5.96751 6.09684 6.42129 6.45581 6.49777 6.51255 6.55841 6.59987 6.64043 6.64257 6.64927 6.67325 6.68879 6.71172 6.72933 6.74569 6.76529 6.77736 6.85911 6.89603 6.90764 6.93553 6.94931 6.96356 6.96393 6.96859 6.99031 6.99575 7.01028 7.01201 7.02256 7.04001 7.04381 7.05789 7.07197 7.08067 7.09750 7.12320 7.14558 7.16506 7.18646 7.22002 7.36031 7.36527 7.38897 7.45156 7.46155 7.65277 8.04880 8.05990 14.35462 14.36447 14.36925 14.37195 14.37868 14.38184 14.38594 14.39155 14.39871 14.40417 14.42555 14.43411 14.43887 14.44261 14.44307 14.45478 14.45698 14.46136 14.46682 14.47047 14.47458 14.48207 14.48872 14.49884 14.51407 14.53894 14.59787 14.67404 14.67732 14.68011 14.68344 14.68895 14.70442 14.70956 14.72734 14.78235 14.92216 15.04946 15.05059 15.05717 15.06265 15.07293 15.07997 15.08120 15.08633 16.01965 19.33389 19.35181 19.36334 19.37680 19.38403 19.38690 19.40613 19.43528 19.45262 19.46211 19.51313 19.57283 19.59283 19.62426 19.63481 50.00325 50.01501 50.01817 50.04560 50.04924 50.06069 50.08686 50.09336 50.12759 66.98516 67.06582 67.07573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.303677 -0.501946 -0.469855 -0.449478 -1.238248 0.717249 0.710112 0.436048 0.314826 0.286602 -0.962333 0.488260 -0.969167 0.496179 0.462771 0.465425 -0.751285 0.447733 -0.746027 0.288072 -0.641224 0.334812 -0.795525 0.305327 0.491847 -0.724313 0.410496 0.294624 -0.799905 0.365645 0.429603 -0.00000 -5.7401 3.3042 0.1360 6.6245 -84.9860 -79.4295 -85.4017 12.0320 -2.6698 -6.1169 -1.7136 3.8429 -2.1293 12.0320 -2.6698 -6.1169 -21.0874 70.0629 6.9050 -13.1260 -9.6588 -18.5482 -5.5369 25.8483 10.4543 -29.8017 -2333.1883 -1973.9432 -548.5826 283.2571 -4.5159 129.7507 -106.8077 10.9216 5.8367 -548.1234 -424.1783 -348.6140 -27.7133 -91.8267 -49.5164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF32water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0878968 RMSD=2.224e-09 Dipole=-0.5613943,2.5110456,-0.4150642 Quadrupole=5.2092575,-5.3066337,0.0973762,5.0990447,5.5271851,5.156192 PG=C01 [X(B1F3H18O9)] 0 0.0282052555 -1.9704991885 -0.2802537044 0 -0.6517461771 -2.683179522 -1.2842335103 0 0.5448946102 -2.8548067664 0.6822257663 0 1.0869878455 -1.2374880077 -0.8613009028 0 -0.9356596555 -1.0605113409 0.3906443559 0 -0.5801483215 -0.6077503048 1.2562766271 0 -1.3584312904 -0.3451265554 -0.2309030759 0 -0.8139132276 3.4909881188 -0.4310442858 0 0.2349964103 2.7573173871 -2.5711050362 0 2.9337724197 -0.928275062 1.9039350343 0 -1.9929178808 0.628989071 -1.173603041 0 -1.3099164984 1.28772064 -1.4327030811 0 -0.0464658774 -0.0296354738 2.5218991039 0 0.1492577541 0.9241921359 2.3806839191 0 -2.1454225921 0.0738207229 -1.9702493162 0 0.8321474081 -0.4646402181 2.5982498315 0 -0.0257170854 2.4776292654 -1.6852617154 0 0.777995955 2.104932559 -1.2501562066 0 -1.1523858 3.9159062532 0.3860495273 0 -2.0430492463 3.5610132781 0.4998540235 0 2.3313976669 -1.4566203899 2.4440458297 0 1.9308286875 -2.0828149494 1.8201428211 0 0.6096238356 2.5727155646 1.993114167 0 0.9911275837 3.1330241512 2.6797012892 0 -0.0494914628 3.1232194581 1.5076994332 0 -2.2041403028 -1.2454573758 -3.1986416026 0 -1.7146304739 -1.876675653 -2.646833992 0 -3.0912412509 -1.6184023328 -3.2775176905 0 1.9553381025 1.3740370518 -0.1515750976 0 1.6778162046 0.4453664047 -0.1874403792 0 1.5752411146 1.7332030482 0.6757659248