Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF165 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0743,-2.2899;-.9858,.062,.3278;.1501,.7901,.8415;1.2646,.4993,-2.2852;-1.8035,.5675,.5419;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071915/Gau-39283.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071915/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF16 #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 7H2O-BF3/ CONF165 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0216 1.0322 1.0488 1.5438 1.5008 0.9645 0.9633 0.9769 1.6936 1.4436 0.9848 1.4507 1.8297 1.7246 0.9808 1.7969 0.9631 0.9635 0.9641 0.9916 0.9701 0.9634 1.8914 1.4019 1.4207 1.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 11 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 12 20 21 20 21 21 23 24 25 24 25 25 22 107.2489 106.0501 107.0728 103.8113 101.2272 100.582 108.4869 122.8216 113.0522 105.478 98.7956 104.5802 164.2966 105.6743 102.0529 103.9308 107.2432 100.5306 104.9528 117.2162 97.4903 116.2048 98.0512 117.1384 105.4374 110.7927 108.8291 112.1869 108.3439 109.2102 107.3454 124.7982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 7 5 19 1 1 1 5 7 5 19 2 3 8 9 10 18 20 2 3 8 9 10 18 20 11 16 7 19 13 16 24 11 16 7 19 13 16 24 5 6 4 1 23 2 1 5 6 4 1 23 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8455 180.736 171.5644 178.6429 170.8559 169.6224 182.9406 180.1556 181.9094 175.2397 181.4192 182.6949 178.8759 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 4 11 11 11 9 12 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 12 12 12 19 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 19 19 9 20 21 22 22 22 20 20 20 162.6998 27.0268 -83.418 140.909 -166.5491 -59.4348 -54.1254 52.9888 -31.0741 77.9556 -143.5164 -34.4867 56.6858 166.241 -48.8822 60.673 -92.0783 9.4045 120.4397 10.6619 112.1447 -136.8201 -65.2633 -173.5821 75.0873 -33.2316 159.3696 -81.6074 37.0284 26.1699 145.1929 -96.1712 -17.0959 91.5232 45.865 -56.8907 -168.8901 -67.1126 50.6222 172.1037 32.4976 153.0416 -89.1365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 794.4054521880 25 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= 326 RedAO= T EigKep= 1.29D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 70 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00067 0.00154 0.00191 0.00324 0.00376 0.00475 0.00567 0.00701 0.00890 0.01085 0.01305 0.01582 0.01744 0.01967 0.02079 0.02354 0.02481 0.02637 0.03160 0.03438 0.03738 0.03929 0.04181 0.04694 0.05031 0.05343 0.05488 0.05971 0.05996 0.06443 0.06925 0.07327 0.07655 0.08154 0.08357 0.08847 0.09038 0.09531 0.10055 0.10804 0.10915 0.11089 0.12288 0.12644 0.13409 0.14732 0.15630 0.17608 0.20428 0.21868 0.32508 0.38251 0.38874 0.41047 0.41631 0.43005 0.45716 0.48939 0.49995 0.50790 0.51631 0.53181 0.54709 0.54800 0.54869 0.55083 0.55820 0.55985 -4.92611003e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 1.92111 1.93265 1.97690 2.98264 2.92194 1.82607 1.82421 1.85527 3.26564 2.76230 1.85826 2.72954 3.37933 3.34114 1.86024 3.34826 1.82578 1.82617 1.82493 1.87089 1.84346 1.82475 3.38743 2.67656 2.71246 2.68732 1.87855 1.87479 1.89336 1.83627 1.92669 1.81368 1.93094 2.01958 1.95673 1.89590 1.76805 1.83685 2.92482 1.92276 1.86503 1.82554 1.93239 1.87809 1.84980 1.70920 1.90551 2.09178 1.79742 2.08265 1.85329 1.95114 1.88433 1.96174 1.89448 1.89089 1.87889 2.10491 3.09206 3.11556 3.14189 3.00279 3.13424 3.05098 2.94770 3.18143 3.11908 3.15515 3.16681 3.17665 3.19604 3.07886 1.79504 -0.45657 -2.46584 1.56573 -2.87872 -0.95759 -0.86285 1.05829 -1.70594 0.30931 2.56365 -1.70429 2.43325 -1.78631 0.48492 2.54854 -3.05244 -1.20830 0.95788 -1.03541 0.80873 2.97491 -0.93037 -2.90723 1.36769 -0.60917 -3.11167 -1.02910 1.04057 0.93471 3.01729 -1.19624 0.17211 2.14578 1.00554 -0.94695 -2.99310 -2.20970 -0.45694 1.76173 1.71287 -2.45218 -0.40895 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00000 -0.00001 -0.00011 -0.00008 -0.00000 0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00020 -0.00003 0.00004 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00007 0.00011 -0.00006 -0.00001 -0.00006 0.00003 -0.00001 -0.00045 0.00017 0.00013 0.00010 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00010 -0.00001 -0.00016 0.00004 0.00015 -0.00003 -0.00004 -0.00017 -0.00008 0.00009 -0.00004 -0.00013 0.00008 0.00001 0.00005 0.00011 0.00004 0.00009 0.00001 -0.00017 -0.00016 -0.00017 -0.00015 -0.00013 -0.00019 -0.00008 -0.00014 0.00025 0.00018 0.00021 0.00014 -0.00049 -0.00050 -0.00026 -0.00029 -0.00030 -0.00006 0.00020 0.00018 0.00026 0.00024 0.00009 0.00007 0.00006 0.00002 0.00000 -0.00001 0.00010 0.00012 0.00018 0.00012 -0.00000 0.00021 -0.00025 -0.00016 0.00016 0.00016 0.00017 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00008 0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00001 0.00011 0.00004 0.00003 0.00003 -0.00001 0.00004 -0.00008 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00009 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00012 0.00013 -0.00002 -0.00000 -0.00009 -0.00001 0.00001 0.00009 -0.00003 0.00003 0.00004 -0.00007 -0.00006 -0.00010 0.00002 -0.00012 0.00002 -0.00012 0.00004 0.00004 0.00001 0.00001 0.00011 0.00007 0.00007 0.00003 0.00009 0.00000 0.00006 -0.00002 -0.00008 -0.00011 -0.00004 -0.00002 -0.00005 0.00002 -0.00009 0.00002 0.00005 0.00016 0.00004 0.00003 0.00003 -0.00008 -0.00009 -0.00009 0.00015 0.00019 -0.00017 -0.00025 -0.00019 0.00006 0.00007 0.00005 -0.00011 -0.00012 -0.00011 -0.00002 0.00002 0.00004 0.00007 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00002 -0.00001 0.00025 -0.00006 0.00003 0.00007 0.00009 0.00005 0.00002 -0.00001 0.00012 0.00003 -0.00013 -0.00002 -0.00010 -0.00001 -0.00002 -0.00044 0.00025 0.00012 0.00006 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00006 -0.00013 -0.00003 0.00002 0.00015 -0.00012 -0.00005 -0.00015 0.00001 0.00006 -0.00001 -0.00009 0.00001 -0.00006 -0.00005 0.00014 -0.00008 0.00011 -0.00011 -0.00013 -0.00012 -0.00015 -0.00015 -0.00003 -0.00013 -0.00001 -0.00011 0.00034 0.00018 0.00027 0.00011 -0.00057 -0.00061 -0.00030 -0.00031 -0.00035 -0.00004 0.00011 0.00020 0.00032 0.00040 0.00013 0.00010 0.00009 -0.00006 -0.00009 -0.00009 0.00025 0.00030 0.00001 -0.00013 -0.00020 0.00027 -0.00018 -0.00011 0.00005 0.00004 0.00006 1.92109 1.93267 1.97694 2.98271 2.92185 1.82608 1.82421 1.85528 3.26565 2.76219 1.85825 2.72953 3.37930 3.34110 1.86026 3.34833 1.82579 1.82617 1.82493 1.87089 1.84346 1.82475 3.38740 2.67655 2.71247 2.68731 1.87852 1.87479 1.89338 1.83626 1.92694 1.81362 1.93097 2.01964 1.95681 1.89595 1.76807 1.83683 2.92493 1.92279 1.86491 1.82552 1.93229 1.87807 1.84977 1.70876 1.90577 2.09190 1.79747 2.08267 1.85329 1.95114 1.88434 1.96173 1.89446 1.89092 1.87888 2.10497 3.09193 3.11553 3.14191 3.00294 3.13412 3.05093 2.94754 3.18144 3.11914 3.15514 3.16671 3.17666 3.19598 3.07881 1.79517 -0.45665 -2.46574 1.56562 -2.87885 -0.95771 -0.86300 1.05814 -1.70597 0.30918 2.56363 -1.70440 2.43359 -1.78613 0.48519 2.54865 -3.05301 -1.20891 0.95758 -1.03572 0.80838 2.97487 -0.93026 -2.90703 1.36801 -0.60877 -3.11155 -1.02900 1.04066 0.93465 3.01720 -1.19633 0.17236 2.14609 1.00555 -0.94709 -2.99330 -2.20943 -0.45712 1.76162 1.71292 -2.45213 -0.40889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001382 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.692634e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0166 1.0227 1.0461 1.5783 1.5462 0.9663 0.9653 0.9818 1.7281 1.4617 0.9833 1.4444 1.7883 1.7681 0.9844 1.7718 0.9662 0.9664 0.9657 0.99 0.9755 0.9656 1.7925 1.4164 1.4354 1.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 11 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 12 20 21 20 21 21 23 24 25 24 25 25 22 107.6332 107.4173 108.4815 105.2105 110.3913 103.9163 110.6347 115.7132 112.1122 108.6272 101.3017 105.2437 167.5796 110.1659 106.8586 104.5958 110.7176 107.6063 105.9855 97.9302 109.1779 119.85 102.9844 119.3269 106.1857 111.7923 107.9641 112.3992 108.546 108.3401 107.6525 120.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 5 7 5 19 1 1 1 5 7 5 2 3 8 9 10 18 20 2 3 8 9 10 18 11 16 7 19 13 16 24 11 16 7 19 13 16 5 6 4 1 23 2 1 5 6 4 1 23 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5083 180.0172 172.0474 179.5788 174.8081 168.8906 182.2827 178.7101 180.7765 181.4447 182.0086 183.1197 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 4 11 11 11 9 12 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 12 12 12 19 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 12 20 21 12 20 21 14 15 14 15 23 24 25 23 24 25 19 19 9 20 21 22 22 22 20 20 102.848 -26.1598 -141.2825 89.7098 -164.9386 -54.8656 -49.4376 60.6354 -97.7432 17.7221 146.8861 -97.6486 139.415 -102.3482 27.7837 146.0205 -174.8918 -69.2307 54.8824 -59.3243 46.3368 170.4499 -53.3062 -166.572 78.3628 -34.903 -178.2858 -58.9629 59.62 53.555 172.8779 -68.5393 9.8611 122.9442 57.6134 -54.2563 -171.4923 -126.6065 -26.1809 100.9396 98.1402 -140.4994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249095511 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9802,1.3328,1.1826;1.7575,.6707,1.2129;1.2029,2.0334,.458;2.5594,-1.1444,1.626;.7457,1.2706,-2.5853;-.15,1.0744,-2.2899;-.9858,.062,.3278;.1501,.7901,.8414;1.2646,.4993,-2.2852;-1.8035,.5675,.5418;2.8732,-.3915,1.1114;2.7412,-.6588,.177;-3.2632,1.4233,.8751;-3.35,1.4261,1.8343;-3.9347,.7969,.5833;1.4732,2.9894,-.6669;2.4297,3.0915,-.7315;1.2226,2.4288,-1.4454;2.0666,-.9271,-1.4667;1.2576,-1.3951,-1.2068;2.5415,-1.5363,-2.0426;-1.1431,-1.3703,.4959;-2.4848,-1.7454,.3394;-.3742,-2.0355,-.4964;-.6829,-1.8112,1.7475; 0.000000 1.021576 0.000000 1.032210 1.653611 0.000000 2.971043 2.026855 3.647272 0.000000 3.775773 3.976198 3.170607 5.182384 0.000000 3.660935 4.008835 3.209494 5.253326 0.963331 0.000000 2.492120 2.946098 2.948466 3.963450 3.597955 2.928453 0.000000 1.048821 1.654118 1.673666 3.187886 3.511206 3.158500 1.443641 0.000000 3.577964 3.536821 3.143683 4.435729 0.976910 1.526985 3.476120 3.332102 0.000000 2.957205 3.625131 3.345746 4.810449 4.095367 3.318106 0.984841 1.988882 4.172539 0.000000 2.561606 1.543763 3.016089 0.964487 4.577631 4.780886 3.963785 2.980691 3.862394 4.807851 0.000000 2.842407 1.951489 3.113418 1.539013 3.916021 4.177102 3.799099 3.042215 3.095800 4.721379 0.980837 0.000000 4.255467 5.088028 4.526816 6.407733 5.298032 4.453222 2.709058 3.471654 5.598418 1.724572 6.403482 6.393405 0.000000 4.379916 5.200322 4.794953 6.447579 6.027613 5.231923 3.117618 3.693315 6.254914 2.190732 6.523362 6.648048 0.963145 0.000000 4.980201 5.728315 5.285754 6.857766 5.671915 4.759870 3.049812 4.092920 5.945545 2.143933 6.931005 6.844880 0.963510 1.517509 0.000000 2.531413 2.998472 1.500813 4.850297 2.676571 2.989384 3.950416 2.977033 2.977176 4.250119 4.068474 3.953398 5.221522 5.653613 5.967878 0.000000 2.976233 3.176929 2.009883 4.849489 3.096456 3.626568 4.686722 3.601008 3.239027 5.090355 3.965353 3.871322 6.145988 6.539239 6.891959 0.964056 0.000000 2.857690 3.231639 1.944137 4.897759 1.693561 2.105100 3.690882 3.010836 2.104794 4.070681 4.149157 3.804143 5.149548 5.715778 5.777180 0.991595 1.551122 0.000000 3.647870 3.135098 3.635297 3.139255 2.797562 3.097864 3.676429 3.456858 1.829695 4.609342 2.753956 1.796903 6.278176 6.765663 6.571969 4.041203 4.101447 3.460497 0.000000 3.637046 3.220606 3.811725 3.127661 3.044439 3.041792 3.084019 3.193313 2.179827 4.034829 2.998610 2.158296 5.719711 6.199789 5.913487 4.422916 4.661490 3.831486 0.970099 0.000000 4.590374 4.010399 4.559319 3.689490 3.376127 3.757709 4.540385 4.410065 2.415105 5.475753 3.371689 2.395061 7.139047 7.649529 7.367487 4.849307 4.811227 4.221123 0.963409 1.538442 0.000000 3.505246 3.618428 4.134007 3.877648 4.476146 3.837073 1.450727 2.541469 4.126321 2.047784 4.179407 3.961782 3.527447 3.805502 3.535234 5.215766 5.846262 4.878296 3.788169 2.943270 4.477393 0.000000 4.710909 4.959597 5.281321 5.240239 5.299700 4.507306 2.348197 3.691000 5.097559 2.419666 5.580091 5.340279 3.306566 3.611337 2.936876 6.252779 6.978166 5.861223 4.964584 4.064350 5.566056 1.401944 0.000000 3.999934 3.845706 4.467021 3.728876 4.068001 3.596988 2.335226 3.170034 3.508653 3.145907 3.979161 3.472004 4.710703 5.125480 4.676096 5.356521 5.848390 4.835326 2.850904 1.891436 3.337815 1.420672 2.288539 0.000000 3.601358 3.521509 4.472113 3.312325 5.505673 4.991125 2.369898 2.877786 5.039250 2.892700 3.881504 3.939452 4.228596 4.195364 4.328083 5.790003 6.314289 5.639412 4.321206 3.559036 4.983677 1.404580 2.287821 2.276173 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9952,.7194,-1.6025;-1.3995,-.2137,-1.6998;-1.6925,1.3061,-1.1178;-1.2542,-2.222,-1.9322;-1.9792,1.0405,2.0286;-1.0345,1.229,2.0226;.9217,.4881,-.0268;-.1771,.6147,-.9546;-2.0312,.101,1.7659;1.5003,1.2798,-.118;-1.9831,-1.6428,-1.6801;-2.0655,-1.7578,-.7095;2.5355,2.6549,-.2253;2.9176,2.6247,-1.1089;3.265,2.403,.3516;-2.6588,2.1313,-.3192;-3.5453,1.8149,-.5279;-2.4747,1.7924,.5943;-1.9068,-1.5875,1.0722;-.9427,-1.678,1.1321;-2.2652,-2.298,1.6153;1.6679,-.7441,.1447;2.9221,-.4907,.7176;.9435,-1.6014,1.0156;1.844,-1.4308,-1.0679; 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0.000000 1.016608 0.000000 1.022717 1.646007 0.000000 3.051029 2.097437 3.708656 0.000000 4.154329 3.921996 3.437009 4.875504 0.000000 4.889216 4.745758 4.118573 5.706321 0.965330 0.000000 2.507830 2.973728 2.988726 4.108609 5.445275 5.889778 0.000000 1.046131 1.662697 1.678884 3.307114 4.578070 5.191069 1.461746 0.000000 3.909421 3.535064 3.385510 4.208570 0.981769 1.546945 4.958504 4.206080 0.000000 3.003038 3.490189 3.643923 4.466524 6.365349 6.846527 0.983347 2.028984 5.882571 0.000000 2.593710 1.578343 3.043069 0.966314 3.994568 4.866064 4.084309 3.059126 3.414666 4.593528 0.000000 2.927922 2.017223 3.179102 1.550165 3.423438 4.210691 4.055490 3.217057 2.685430 4.712672 0.984399 0.000000 4.352449 4.827696 5.104152 5.549081 8.066670 8.586286 2.751053 3.553993 7.594053 1.768054 5.858683 6.148681 0.000000 4.459859 4.785806 5.332490 5.224766 8.305125 8.902963 3.223873 3.788447 7.794280 2.288509 5.654089 6.050321 0.966163 0.000000 5.109664 5.531852 5.828393 6.091956 8.593726 9.051790 3.165811 4.222746 8.062897 2.247422 6.459979 6.654098 0.966369 1.529022 0.000000 2.568655 3.028537 1.546225 4.930362 2.714684 3.194662 4.094097 3.056002 3.068763 4.856647 4.116654 4.025372 6.382132 6.730868 7.051348 0.000000 3.055929 3.515569 2.092820 5.423183 3.164531 3.663734 4.862764 3.715597 3.693661 5.537133 4.574661 4.616743 6.939452 7.247652 7.676174 0.965713 0.000000 3.012488 3.173787 2.072932 4.789918 1.728104 2.254041 4.501238 3.500552 2.183184 5.351366 3.910579 3.642851 6.972761 7.280621 7.591241 0.990035 1.561850 0.000000 3.839275 3.243995 3.758869 3.196058 2.763736 3.215524 4.307176 3.853045 1.788262 5.157888 2.741372 1.771824 6.797307 6.900639 7.144082 4.105811 4.873259 3.487538 0.000000 3.619442 3.207810 3.593493 3.401167 3.207654 3.548132 3.559751 3.381417 2.301229 4.433883 3.070792 2.206289 6.104026 6.294973 6.381295 4.033754 4.906684 3.578330 0.975519 0.000000 4.759770 4.110213 4.722400 3.673490 3.383084 3.691491 5.031966 4.721301 2.418519 5.848605 3.374230 2.397446 7.439733 7.511124 7.703675 5.033479 5.790389 4.358467 0.965616 1.552162 0.000000 3.391001 3.487121 3.811293 4.013737 5.420145 5.774734 1.444411 2.460715 4.736997 2.030418 4.108489 3.811080 3.561422 3.924398 3.662470 4.775303 5.655389 4.909062 3.683406 2.809490 4.196622 0.000000 4.702054 4.881228 5.093979 5.296842 6.607208 6.832802 2.368847 3.702668 5.925565 2.571669 5.483247 5.156906 3.635671 4.136737 3.367653 5.948339 6.840807 6.116186 4.834202 3.900272 5.190968 1.416374 0.000000 3.547483 3.569730 3.612622 4.226349 4.330462 4.539801 2.329268 2.846313 3.640216 3.202828 4.058903 3.480634 4.880798 5.282556 5.028352 4.172559 5.124120 4.083377 2.755016 1.792550 3.265493 1.435372 2.315097 0.000000 3.643241 3.375640 4.274698 3.124953 5.725262 6.210448 2.382019 2.928948 4.917552 2.689796 3.507267 3.280945 3.885963 3.904278 3.999667 5.432632 6.254318 5.450523 3.504303 2.846716 3.860185 1.422067 2.301291 2.306626 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,1.794,-.5205;-.7824,1.203,-1.2711;-1.1798,1.8825,.1744;-.6125,-.0858,-2.9172;-3.9022,-.1534,.6806;-4.2032,-.5857,1.4895;1.4901,.5921,.547;.373,1.2969,-.0792;-3.2665,-.7815,.2741;2.3481,.9737,.255;-1.3469,.2176,-2.3673;-1.5969,-.5598,-1.8175;3.905,1.668,-.2138;3.9758,1.7076,-1.1765;4.5856,1.0366,.0546;-2.3036,1.97,1.2328;-2.812,2.784,1.1248;-2.9363,1.2284,1.0598;-1.9782,-1.7214,-.535;-1.1753,-1.7076,.019;-2.1306,-2.6467,-.7651;1.4674,-.8474,.43;2.5638,-1.4465,1.0973;.253,-1.3213,1.0308;1.4765,-1.2813,-.9242; 0.8828226 0.4179291 0.3749559 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -2.18836060e+00 1.24698590e-01 -2.66766903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001013147 0.000046714 0.001082138 -0.001680148 0.002351277 -0.000241588 -0.000610369 -0.001788421 0.002633141 0.000114084 -0.002012291 0.001957522 0.000474480 0.002108102 -0.002231709 -0.003592733 -0.000705282 0.000383090 -0.000347523 0.001758956 -0.001121527 -0.000133671 -0.000404124 -0.000042637 0.001831382 -0.002797151 0.000962746 0.000547781 -0.001783131 -0.000247316 0.001834611 0.000252869 0.000720052 -0.000352852 -0.000661049 -0.002557835 0.000623302 0.001977920 -0.001001411 -0.000101121 0.000970238 0.003656467 -0.002408629 -0.001704097 -0.001986059 -0.000442255 0.002239641 -0.000665726 0.002458025 0.001445182 -0.000077908 -0.000042722 -0.000247100 -0.000588055 0.000950487 0.002604207 0.000690343 -0.003976363 -0.002004751 0.001608246 0.001628752 -0.001521995 -0.001728676 0.001164446 0.008314030 -0.002895757 -0.009469921 -0.002824300 -0.000290644 0.007134992 -0.003554353 -0.007206771 0.003382819 -0.002061091 0.009189875 0.009469921 0.002734480 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071815320143 -860.071815525511 -0.000000205368 -860.071815526679 -0.000000001168 -860.071815527506 -0.000000000827 -860.071815527579 -0.000000000074 -860.071815528 5 8.572678443038e+02 -3.605821336240e+03 1.106190600769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT31417.900S Tue Apr 25 16:58:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.720381 0.485001 0.504683 0.316722 -0.644947 0.305771 -1.070888 0.532654 0.360500 0.526465 -0.668325 0.378130 -0.633765 0.321856 0.321364 -0.725576 0.322094 0.420469 -0.647191 0.327450 0.355459 1.086404 -0.477409 -0.507604 -0.468933 -0.00000 -24.64310 -24.63371 -24.63195 -19.16826 -19.14107 -19.14000 -19.13576 -19.13386 -19.12743 -19.11326 -6.84807 -1.19060 -1.14942 -1.14265 -1.07284 -1.03369 -1.02844 -1.02561 -1.01707 -1.00840 -0.99820 -0.57373 -0.56928 -0.56828 -0.55112 -0.54183 -0.54059 -0.53995 -0.53379 -0.52119 -0.49261 -0.48994 -0.44326 -0.43329 -0.42495 -0.41513 -0.41188 -0.40808 -0.40096 -0.39808 -0.38627 -0.38316 -0.38021 -0.36392 -0.35705 -0.33872 -0.33637 -0.33437 -0.33233 -0.32747 -0.31830 -0.00541 0.01186 0.02862 0.03069 0.05894 0.06238 0.07611 0.08649 0.10574 0.10723 0.12124 0.12761 0.13184 0.13757 0.14239 0.15063 0.15225 0.16001 0.16435 0.17013 0.17193 0.17968 0.18113 0.19338 0.20123 0.20997 0.21568 0.22230 0.23258 0.23508 0.24404 0.25029 0.25764 0.26049 0.26491 0.26785 0.27213 0.27528 0.28746 0.29061 0.29501 0.29689 0.30526 0.30972 0.31108 0.31394 0.32596 0.33446 0.34731 0.35080 0.36347 0.36998 0.38441 0.39062 0.40017 0.41253 0.41511 0.44159 0.46385 0.48903 0.49783 0.50176 0.50949 0.52241 0.52653 0.53557 0.54774 0.55836 0.57257 0.57876 0.59065 0.59889 0.60565 0.61340 0.61985 0.65177 0.67056 0.68742 0.71400 0.78097 0.92195 0.93929 0.95080 0.96706 0.97942 0.98703 0.99201 0.99884 1.00552 1.01665 1.02281 1.03095 1.04168 1.05219 1.07672 1.08156 1.09109 1.09254 1.10043 1.11502 1.12323 1.13631 1.19181 1.20171 1.22901 1.24820 1.25919 1.27826 1.28323 1.29464 1.31130 1.32541 1.33121 1.33688 1.34143 1.35284 1.36408 1.36994 1.37264 1.38690 1.39286 1.39894 1.42036 1.42271 1.43969 1.45294 1.46167 1.47796 1.49201 1.50247 1.51596 1.55306 1.56489 1.57186 1.58531 1.60149 1.61540 1.63136 1.65507 1.65727 1.66480 1.69565 1.70965 1.72177 1.77260 1.79843 1.80613 1.88623 1.89386 1.96925 1.98086 2.00921 2.01641 2.02327 2.03639 2.04946 2.07315 2.09073 2.14326 2.21251 2.23310 2.25726 2.26968 2.30077 2.30963 2.34278 2.36643 2.40196 2.43365 2.46450 2.56496 2.57321 2.58686 2.59832 2.63453 2.65788 2.68948 2.71559 2.73842 2.78286 2.79761 2.82070 2.84917 2.88260 3.08284 3.09429 3.10176 3.10709 3.10768 3.12083 3.13999 3.14730 3.16428 3.17769 3.17919 3.21356 3.25586 3.28010 3.28652 3.29624 3.30201 3.30710 3.31983 3.33674 3.51541 3.54203 3.67093 3.67823 3.69978 3.71792 3.74520 3.79023 3.81051 3.81299 3.83186 3.84042 3.84272 3.84741 3.87387 3.87602 3.88781 3.89975 3.91750 3.92489 3.92911 3.93546 3.95941 3.96896 4.10001 4.21953 4.24383 4.37528 4.65331 4.65881 4.97309 4.98457 4.99218 4.99800 5.03270 5.04818 5.12638 5.30745 5.37528 5.38946 5.39292 5.41497 5.46589 5.59232 5.61523 5.63722 5.64859 5.65551 5.67259 5.73796 5.80879 6.30829 6.32333 6.35691 6.39515 6.41551 6.45887 6.48580 6.57131 6.64964 14.55549 49.86345 49.87006 49.88001 49.91155 49.91992 49.93996 49.97177 66.83580 66.84679 66.86111 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710720 0.495484 0.508152 0.317167 -0.746722 0.326366 -0.950523 0.538778 0.418386 0.491796 -0.703343 0.401873 -0.639385 0.321723 0.320798 -0.763789 0.337515 0.452988 -0.664885 0.311703 0.349784 0.934380 -0.450901 -0.448983 -0.447640 -0.00000 -1.78192291e+00 5.80809706e-01 -1.66160593e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5292 1.4763 -4.2234 6.3663 -50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654 9.6203 -1.8621 -7.7582 12.5768 -18.5860 2.1654 65.6673 -13.1660 -21.0829 -70.6528 17.1239 6.3086 -0.2501 -4.7762 -9.1093 -14.4582 -1751.1415 -688.4918 -486.5680 93.9575 -284.2607 -37.4213 44.4911 -72.6198 -0.7504 -439.5946 -399.8518 -222.5826 -23.2311 -39.4890 57.3287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0718155 5.776E-9 8.306E-6 -8.6915718,-2.3537228,11.0452945,-3.7444886,-14.3323655,-1.7781511 C01 [X(B1F3H14O7)] 2.3834051 0.4020984 0.6566738 0.000004156 0.000003504 -0.000002209 -0.000001432 0.000007045 -0.000001815 -0.000003363 0.000001120 -0.000004933 0.000011337 0.000001468 -0.000004188 -0.000010079 0.000010630 -0.000010300 -0.000008035 0.000009360 -0.000005022 0.000004443 -0.000019573 0.000009947 -0.000007523 -0.000006418 0.000005870 -0.000002861 0.000013841 -0.000003292 0.000005082 -0.000005323 0.000003272 0.000009428 0.000017159 -0.000001702 -0.000011412 0.000001993 -0.000010171 0.000000480 -0.000013183 0.000014221 0.000010678 -0.000012622 0.000006076 0.000008053 -0.000016773 0.000007972 -0.000014127 0.000005431 -0.000004627 -0.000015787 0.000003862 -0.000001456 -0.000013504 0.000007514 0.000005691 0.000010952 0.000003323 -0.000012428 -0.000000791 0.000001110 0.000005652 0.000002227 0.000007769 -0.000004745 -0.000002405 0.000001380 0.000002375 0.000013960 -0.000006198 0.000005296 -0.000000584 -0.000012627 -0.000001206 0.000011107 -0.000003793 0.000001721 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7851;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.201,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF165 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7852;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.2009,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; Optimization 7H2O-BF3/ CONF165 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF165/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 1 1 1 2 3 4 5 5 5 7 7 7 9 10 11 12 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 13 12 19 14 15 17 18 20 21 24 23 24 25 1.0166 1.0227 1.0461 1.5783 1.5462 0.9663 0.9653 0.9818 1.7281 1.4617 0.9833 1.4444 1.7883 1.7681 0.9844 1.7718 0.9662 0.9664 0.9657 0.99 0.9755 0.9656 1.7925 1.4164 1.4354 1.4221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 11 10 10 14 3 3 17 9 9 9 12 12 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 12 20 21 20 21 21 23 24 25 24 25 25 22 107.6332 107.4173 108.4815 105.2105 110.3913 103.9163 110.6347 115.7132 112.1122 108.6272 101.3017 105.2437 167.5796 110.1659 106.8586 104.5958 110.7176 107.6063 105.9855 97.9302 109.1779 119.85 102.9844 119.3269 106.1857 111.7923 107.9641 112.3992 108.546 108.3401 107.6525 120.6027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 7 5 19 1 1 1 5 7 5 19 2 3 8 9 10 18 20 2 3 8 9 10 18 20 11 16 7 19 13 16 24 11 16 7 19 13 16 24 5 6 4 1 23 2 1 5 6 4 1 23 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5083 180.0172 172.0474 179.5788 174.8081 168.8906 182.2827 178.7101 180.7765 181.4447 182.0086 183.1197 176.4058 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 18 18 18 8 8 22 22 8 8 8 10 10 10 2 4 11 11 11 9 12 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00048 0.00055 0.00130 0.00183 0.00236 0.00322 0.00355 0.00407 0.00480 0.00569 0.00608 0.00639 0.00712 0.00887 0.00959 0.01072 0.01120 0.01151 0.01272 0.01371 0.01436 0.01479 0.01531 0.01576 0.01654 0.01676 0.01783 0.01884 0.01936 0.02064 0.02100 0.02320 0.02710 0.03180 0.03258 0.03559 0.03876 0.05196 0.05465 0.05760 0.05939 0.06577 0.06731 0.06909 0.07559 0.08212 0.08311 0.12591 0.14115 0.15255 0.22915 0.24239 0.28507 0.31379 0.34982 0.35258 0.37937 0.42817 0.44435 0.45978 0.46169 0.48234 0.52318 0.52388 0.52475 0.52571 0.52583 0.52617 Angle between quadratic step and forces= 74.04 degrees. 1 2 3 0.00104102 0.00000151 0.00000000 0.00000113 0.00000026 0.00000026 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 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 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 1.92111 1.93265 1.97690 2.98264 2.92194 1.82607 1.82421 1.85527 3.26564 2.76230 1.85826 2.72954 3.37933 3.34114 1.86024 3.34826 1.82578 1.82617 1.82493 1.87089 1.84346 1.82475 3.38743 2.67656 2.71246 2.68732 1.87855 1.87479 1.89336 1.83627 1.92669 1.81368 1.93094 2.01958 1.95673 1.89590 1.76805 1.83685 2.92482 1.92276 1.86503 1.82554 1.93239 1.87809 1.84980 1.70920 1.90551 2.09178 1.79742 2.08265 1.85329 1.95114 1.88433 1.96174 1.89448 1.89089 1.87889 2.10491 3.09206 3.11556 3.14189 3.00279 3.13424 3.05098 2.94770 3.18143 3.11908 3.15515 3.16681 3.17665 3.19604 3.07886 1.79504 -0.45657 -2.46584 1.56573 -2.87872 -0.95759 -0.86285 1.05829 -1.70594 0.30931 2.56365 -1.70429 2.43325 -1.78631 0.48492 2.54854 -3.05244 -1.20830 0.95788 -1.03541 0.80873 2.97491 -0.93037 -2.90723 1.36769 -0.60917 -3.11167 -1.02910 1.04057 0.93471 3.01729 -1.19624 0.17211 2.14578 1.00554 -0.94695 -2.99310 -2.20970 -0.45694 1.76173 1.71287 -2.45218 -0.40895 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00001 -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 -0.00003 0.00002 0.00006 0.00004 -0.00007 0.00000 -0.00000 -0.00002 0.00013 -0.00020 -0.00001 -0.00002 0.00015 0.00020 0.00003 -0.00020 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00017 -0.00003 0.00001 0.00001 -0.00005 -0.00010 0.00002 -0.00003 0.00031 0.00011 0.00002 0.00042 0.00003 0.00030 0.00002 -0.00000 0.00048 -0.00042 -0.00061 -0.00000 -0.00012 -0.00058 -0.00002 -0.00165 0.00100 0.00081 -0.00024 0.00001 0.00002 -0.00002 0.00008 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00013 -0.00013 0.00005 0.00040 -0.00035 -0.00009 0.00006 0.00022 0.00009 0.00001 -0.00023 -0.00019 0.00004 0.00004 0.00072 0.00027 0.00063 0.00018 -0.00081 -0.00074 -0.00093 -0.00085 -0.00059 -0.00105 -0.00043 -0.00089 0.00178 0.00131 0.00164 0.00117 -0.00172 -0.00234 -0.00081 -0.00128 -0.00191 -0.00037 -0.00012 0.00049 0.00043 0.00104 -0.00010 -0.00010 -0.00010 -0.00052 -0.00053 -0.00053 0.00338 0.00371 -0.00267 -0.00316 -0.00302 0.00174 0.00011 -0.00005 -0.00038 -0.00039 -0.00039 -0.00003 0.00002 0.00006 0.00004 -0.00007 0.00000 -0.00000 -0.00002 0.00013 -0.00020 -0.00001 -0.00002 0.00015 0.00020 0.00003 -0.00020 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00017 -0.00003 0.00001 0.00001 -0.00005 -0.00010 0.00002 -0.00003 0.00031 0.00011 0.00002 0.00042 0.00003 0.00030 0.00002 -0.00000 0.00048 -0.00042 -0.00061 -0.00000 -0.00012 -0.00058 -0.00002 -0.00165 0.00100 0.00081 -0.00024 0.00001 0.00002 -0.00002 0.00008 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00013 -0.00013 0.00005 0.00039 -0.00035 -0.00009 0.00006 0.00022 0.00009 0.00001 -0.00023 -0.00019 0.00004 0.00004 0.00072 0.00027 0.00063 0.00018 -0.00081 -0.00074 -0.00093 -0.00085 -0.00059 -0.00105 -0.00043 -0.00089 0.00178 0.00131 0.00164 0.00117 -0.00172 -0.00234 -0.00080 -0.00128 -0.00191 -0.00037 -0.00012 0.00049 0.00043 0.00104 -0.00010 -0.00010 -0.00010 -0.00052 -0.00053 -0.00053 0.00338 0.00371 -0.00267 -0.00316 -0.00302 0.00174 0.00011 -0.00005 -0.00038 -0.00039 -0.00039 1.92109 1.93267 1.97696 2.98267 2.92187 1.82607 1.82421 1.85525 3.26577 2.76210 1.85824 2.72952 3.37947 3.34133 1.86027 3.34806 1.82579 1.82617 1.82493 1.87087 1.84347 1.82474 3.38726 2.67653 2.71247 2.68733 1.87851 1.87469 1.89338 1.83624 1.92700 1.81379 1.93095 2.02000 1.95676 1.89620 1.76807 1.83685 2.92529 1.92234 1.86443 1.82554 1.93226 1.87750 1.84978 1.70755 1.90651 2.09258 1.79718 2.08266 1.85331 1.95112 1.88440 1.96172 1.89445 1.89092 1.87886 2.10493 3.09193 3.11543 3.14194 3.00319 3.13389 3.05088 2.94776 3.18165 3.11917 3.15516 3.16658 3.17646 3.19608 3.07890 1.79575 -0.45630 -2.46522 1.56591 -2.87953 -0.95832 -0.86377 1.05743 -1.70653 0.30826 2.56322 -1.70518 2.43503 -1.78500 0.48656 2.54971 -3.05416 -1.21065 0.95707 -1.03669 0.80682 2.97454 -0.93049 -2.90674 1.36812 -0.60814 -3.11177 -1.02920 1.04047 0.93419 3.01676 -1.19676 0.17548 2.14949 1.00287 -0.95012 -2.99612 -2.20796 -0.45684 1.76168 1.71248 -2.45256 -0.40934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.005666 0.001042 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.782962e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 782.3023409001 25 25 25 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) -0.0236631419 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.016608 0.000000 1.022717 1.646007 0.000000 3.051029 2.097437 3.708656 0.000000 4.154329 3.921996 3.437009 4.875504 0.000000 4.889216 4.745758 4.118573 5.706321 0.965330 0.000000 2.507830 2.973728 2.988726 4.108609 5.445275 5.889778 0.000000 1.046131 1.662697 1.678884 3.307114 4.578070 5.191069 1.461746 0.000000 3.909421 3.535064 3.385510 4.208570 0.981769 1.546945 4.958504 4.206080 0.000000 3.003038 3.490189 3.643923 4.466524 6.365349 6.846527 0.983347 2.028984 5.882571 0.000000 2.593710 1.578343 3.043069 0.966314 3.994568 4.866064 4.084309 3.059126 3.414666 4.593528 0.000000 2.927922 2.017223 3.179102 1.550165 3.423438 4.210691 4.055490 3.217057 2.685430 4.712672 0.984399 0.000000 4.352449 4.827696 5.104152 5.549081 8.066670 8.586286 2.751053 3.553993 7.594053 1.768054 5.858683 6.148681 0.000000 4.459859 4.785806 5.332490 5.224766 8.305125 8.902963 3.223873 3.788447 7.794280 2.288509 5.654089 6.050321 0.966163 0.000000 5.109664 5.531852 5.828393 6.091956 8.593726 9.051790 3.165811 4.222746 8.062897 2.247422 6.459979 6.654098 0.966369 1.529022 0.000000 2.568655 3.028537 1.546225 4.930362 2.714684 3.194662 4.094097 3.056002 3.068763 4.856647 4.116654 4.025372 6.382132 6.730868 7.051348 0.000000 3.055929 3.515569 2.092820 5.423183 3.164531 3.663734 4.862764 3.715597 3.693661 5.537133 4.574661 4.616743 6.939452 7.247652 7.676174 0.965713 0.000000 3.012488 3.173787 2.072932 4.789918 1.728104 2.254041 4.501238 3.500552 2.183184 5.351366 3.910579 3.642851 6.972761 7.280621 7.591241 0.990035 1.561850 0.000000 3.839275 3.243995 3.758869 3.196058 2.763736 3.215524 4.307176 3.853045 1.788262 5.157888 2.741372 1.771824 6.797307 6.900639 7.144082 4.105811 4.873259 3.487538 0.000000 3.619442 3.207810 3.593493 3.401167 3.207654 3.548132 3.559751 3.381417 2.301229 4.433883 3.070792 2.206289 6.104026 6.294973 6.381295 4.033754 4.906684 3.578330 0.975519 0.000000 4.759770 4.110213 4.722400 3.673490 3.383084 3.691491 5.031966 4.721301 2.418519 5.848605 3.374230 2.397446 7.439733 7.511124 7.703675 5.033479 5.790389 4.358467 0.965616 1.552162 0.000000 3.391001 3.487121 3.811293 4.013737 5.420145 5.774734 1.444411 2.460715 4.736997 2.030418 4.108489 3.811080 3.561422 3.924398 3.662470 4.775303 5.655389 4.909062 3.683406 2.809490 4.196622 0.000000 4.702054 4.881228 5.093979 5.296842 6.607208 6.832802 2.368847 3.702668 5.925565 2.571669 5.483247 5.156906 3.635671 4.136737 3.367653 5.948339 6.840807 6.116186 4.834202 3.900272 5.190968 1.416374 0.000000 3.547483 3.569730 3.612622 4.226349 4.330462 4.539801 2.329268 2.846313 3.640216 3.202828 4.058903 3.480634 4.880798 5.282556 5.028352 4.172559 5.124120 4.083377 2.755016 1.792550 3.265493 1.435372 2.315097 0.000000 3.643241 3.375640 4.274698 3.124953 5.725262 6.210448 2.382019 2.928948 4.917552 2.689796 3.507267 3.280945 3.885963 3.904278 3.999667 5.432632 6.254318 5.450523 3.504303 2.846716 3.860185 1.422067 2.301291 2.306626 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,1.794,-.5205;-.7824,1.203,-1.2711;-1.1798,1.8825,.1744;-.6125,-.0858,-2.9172;-3.9022,-.1534,.6806;-4.2032,-.5857,1.4895;1.4901,.5921,.547;.373,1.2969,-.0792;-3.2665,-.7815,.2741;2.3481,.9737,.255;-1.3469,.2176,-2.3673;-1.5969,-.5598,-1.8175;3.905,1.668,-.2138;3.9758,1.7076,-1.1765;4.5856,1.0366,.0546;-2.3036,1.97,1.2328;-2.812,2.784,1.1248;-2.9363,1.2284,1.0598;-1.9782,-1.7214,-.535;-1.1753,-1.7076,.019;-2.1306,-2.6467,-.7651;1.4674,-.8474,.43;2.5638,-1.4465,1.0973;.253,-1.3213,1.0308;1.4765,-1.2813,-.9242; 0.8828226 0.4179291 0.3749559 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= 326 RedAO= T EigKep= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071815527599 -860.071815528 1 8.572678359199e+02 -3.605821344146e+03 1.106190617059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D+01 1.06D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D+00 1.75D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.15D-02 2.56D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.91D-05 7.98D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.46D-07 3.87D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-10 1.27D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.59D-13 4.18D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.00D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.590 1.023 91.346 -1.105 0.930 91.060 90.136 0.189 86.109 -1.190 0.348 86.325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3904.900S Tue Apr 25 17:06:47 2023 -24.64310 -24.63371 -24.63195 -19.16826 -19.14107 -19.14000 -19.13576 -19.13386 -19.12743 -19.11326 -6.84807 -1.19060 -1.14942 -1.14265 -1.07284 -1.03369 -1.02844 -1.02561 -1.01707 -1.00840 -0.99820 -0.57373 -0.56928 -0.56828 -0.55112 -0.54183 -0.54059 -0.53995 -0.53379 -0.52119 -0.49261 -0.48994 -0.44326 -0.43329 -0.42495 -0.41513 -0.41189 -0.40808 -0.40096 -0.39808 -0.38627 -0.38316 -0.38021 -0.36392 -0.35705 -0.33872 -0.33637 -0.33437 -0.33233 -0.32747 -0.31830 -0.00541 0.01186 0.02862 0.03069 0.05894 0.06238 0.07611 0.08649 0.10574 0.10723 0.12124 0.12761 0.13184 0.13757 0.14239 0.15063 0.15225 0.16001 0.16435 0.17013 0.17193 0.17968 0.18113 0.19338 0.20123 0.20997 0.21568 0.22230 0.23258 0.23508 0.24404 0.25029 0.25764 0.26049 0.26491 0.26785 0.27213 0.27528 0.28746 0.29061 0.29501 0.29689 0.30526 0.30972 0.31108 0.31394 0.32596 0.33446 0.34731 0.35080 0.36347 0.36998 0.38441 0.39062 0.40017 0.41253 0.41511 0.44159 0.46385 0.48903 0.49783 0.50176 0.50949 0.52241 0.52653 0.53557 0.54774 0.55836 0.57257 0.57876 0.59065 0.59889 0.60565 0.61340 0.61985 0.65177 0.67056 0.68742 0.71400 0.78097 0.92195 0.93929 0.95080 0.96706 0.97942 0.98703 0.99201 0.99884 1.00552 1.01665 1.02281 1.03095 1.04168 1.05219 1.07672 1.08156 1.09109 1.09254 1.10043 1.11502 1.12323 1.13631 1.19181 1.20171 1.22901 1.24820 1.25919 1.27826 1.28323 1.29464 1.31130 1.32541 1.33121 1.33688 1.34143 1.35284 1.36408 1.36994 1.37264 1.38690 1.39286 1.39894 1.42036 1.42271 1.43969 1.45294 1.46167 1.47796 1.49201 1.50247 1.51596 1.55306 1.56489 1.57186 1.58531 1.60149 1.61540 1.63136 1.65507 1.65727 1.66480 1.69565 1.70965 1.72177 1.77260 1.79843 1.80613 1.88623 1.89386 1.96925 1.98086 2.00921 2.01641 2.02327 2.03639 2.04946 2.07315 2.09073 2.14326 2.21251 2.23310 2.25726 2.26968 2.30077 2.30963 2.34278 2.36643 2.40196 2.43365 2.46450 2.56496 2.57321 2.58686 2.59832 2.63453 2.65788 2.68948 2.71559 2.73842 2.78286 2.79761 2.82070 2.84917 2.88260 3.08284 3.09429 3.10176 3.10709 3.10768 3.12083 3.13999 3.14731 3.16428 3.17769 3.17919 3.21356 3.25586 3.28010 3.28652 3.29624 3.30201 3.30710 3.31983 3.33674 3.51541 3.54203 3.67093 3.67823 3.69978 3.71792 3.74520 3.79023 3.81051 3.81299 3.83186 3.84042 3.84272 3.84741 3.87387 3.87602 3.88781 3.89975 3.91750 3.92489 3.92911 3.93546 3.95941 3.96896 4.10001 4.21953 4.24383 4.37528 4.65331 4.65881 4.97309 4.98457 4.99218 4.99800 5.03270 5.04818 5.12638 5.30745 5.37528 5.38946 5.39292 5.41497 5.46589 5.59232 5.61523 5.63722 5.64859 5.65551 5.67259 5.73797 5.80879 6.30829 6.32333 6.35691 6.39515 6.41551 6.45887 6.48580 6.57131 6.64964 14.55549 49.86345 49.87006 49.88001 49.91155 49.91992 49.93996 49.97177 66.83580 66.84679 66.86111 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710719 0.495483 0.508152 0.317167 -0.746722 0.326366 -0.950523 0.538778 0.418386 0.491796 -0.703343 0.401873 -0.639385 0.321723 0.320798 -0.763788 0.337514 0.452987 -0.664885 0.311703 0.349784 0.934380 -0.450901 -0.448984 -0.447641 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.831694 -0.001970 -0.458727 0.015697 0.003136 0.026713 -0.003398 0.934380 -0.450901 -0.448984 -0.447641 -0.00000 -1.78192203e+00 5.80810109e-01 -1.66160551e+00 9.65899122e+01 1.02260083e+00 9.13459473e+01 -1.10495806e+00 9.29635428e-01 9.10603270e+01 -0.0006 -0.0004 0.0009 11.5687 12.9245 18.4440 24.9577 30.6709 35.3834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8087 30.1391 34.9626 50.1015 56.9542 60.8519 68.8714 78.7839 86.4173 117.4278 119.0173 158.1352 181.9413 201.3704 223.6353 234.6497 254.7673 273.0924 285.7933 293.6716 299.6701 304.8455 314.6817 340.7963 354.6047 370.9895 389.7347 411.6610 414.0197 463.1672 499.5010 504.7469 508.6276 524.2833 582.1232 733.0354 742.1828 768.7648 779.7420 826.0730 890.7210 906.3055 955.0023 998.2432 1015.4914 1035.5380 1255.3129 1380.6005 1592.7034 1599.2473 1608.0708 1621.3971 1629.3078 1695.9543 1746.0583 2259.7023 2666.6415 2844.8738 3291.2739 3415.1202 3416.9754 3471.3424 3620.3754 3778.5317 3817.7082 3820.9996 3825.4933 3830.9612 3855.5882 6.0402 5.6557 5.5781 5.6937 8.3306 7.8317 9.1792 5.1497 5.9656 1.0786 6.0840 6.2109 6.6543 3.8991 4.3252 4.8005 5.7212 1.1189 3.5978 1.2884 2.9773 1.5945 1.1709 1.3205 3.7257 1.1649 6.8027 1.0924 1.0738 1.0963 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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) 0 1-A -860.0718155 4.472E-9 8.312E-6 0.1841083 0.2056334 -859.8661821 -859.8652379 -859.9395458 -8.6915749,-2.3537225,11.0452973,-3.7444907,-14.3323623,-1.7781516 C01 [X(B1F3H14O7)] 2.3834041 0.4020987 0.6566741 -1.4925081 -0.1247529 0.0131482 -0.1301191 -1.1961959 0.3199244 0.0006346 0.3312358 -1.0390387 0.9018331 -0.5674123 0.1845194 -0.5741445 0.9537116 -0.1482058 0.1965645 -0.1550941 0.4459007 0.4407038 0.1705119 -0.3017717 0.1903778 0.6974713 -0.499425 -0.3214707 -0.5120039 1.2393027 0.4133404 -0.034585 0.0296222 -0.0378765 0.3203848 0.0343478 0.0157128 -0.0148115 0.4050862 -0.9610357 0.1114018 0.1971016 0.1157349 -1.0733381 0.1052045 0.179215 0.0803429 -0.8261926 0.4196576 -0.0254096 -0.0466333 -0.0279483 0.3557446 -0.0746538 -0.0270861 -0.0193672 0.3306896 -1.4095864 -0.145038 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7851;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.201,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7852;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.2009,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF165 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 782.3023409001 25 25 25 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) -0.0236631419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.016608 0.000000 1.022717 1.646007 0.000000 3.051029 2.097437 3.708656 0.000000 4.154329 3.921996 3.437009 4.875504 0.000000 4.889216 4.745758 4.118573 5.706321 0.965330 0.000000 2.507830 2.973728 2.988726 4.108609 5.445275 5.889778 0.000000 1.046131 1.662697 1.678884 3.307114 4.578070 5.191069 1.461746 0.000000 3.909421 3.535064 3.385510 4.208570 0.981769 1.546945 4.958504 4.206080 0.000000 3.003038 3.490189 3.643923 4.466524 6.365349 6.846527 0.983347 2.028984 5.882571 0.000000 2.593710 1.578343 3.043069 0.966314 3.994568 4.866064 4.084309 3.059126 3.414666 4.593528 0.000000 2.927922 2.017223 3.179102 1.550165 3.423438 4.210691 4.055490 3.217057 2.685430 4.712672 0.984399 0.000000 4.352449 4.827696 5.104152 5.549081 8.066670 8.586286 2.751053 3.553993 7.594053 1.768054 5.858683 6.148681 0.000000 4.459859 4.785806 5.332490 5.224766 8.305125 8.902963 3.223873 3.788447 7.794280 2.288509 5.654089 6.050321 0.966163 0.000000 5.109664 5.531852 5.828393 6.091956 8.593726 9.051790 3.165811 4.222746 8.062897 2.247422 6.459979 6.654098 0.966369 1.529022 0.000000 2.568655 3.028537 1.546225 4.930362 2.714684 3.194662 4.094097 3.056002 3.068763 4.856647 4.116654 4.025372 6.382132 6.730868 7.051348 0.000000 3.055929 3.515569 2.092820 5.423183 3.164531 3.663734 4.862764 3.715597 3.693661 5.537133 4.574661 4.616743 6.939452 7.247652 7.676174 0.965713 0.000000 3.012488 3.173787 2.072932 4.789918 1.728104 2.254041 4.501238 3.500552 2.183184 5.351366 3.910579 3.642851 6.972761 7.280621 7.591241 0.990035 1.561850 0.000000 3.839275 3.243995 3.758869 3.196058 2.763736 3.215524 4.307176 3.853045 1.788262 5.157888 2.741372 1.771824 6.797307 6.900639 7.144082 4.105811 4.873259 3.487538 0.000000 3.619442 3.207810 3.593493 3.401167 3.207654 3.548132 3.559751 3.381417 2.301229 4.433883 3.070792 2.206289 6.104026 6.294973 6.381295 4.033754 4.906684 3.578330 0.975519 0.000000 4.759770 4.110213 4.722400 3.673490 3.383084 3.691491 5.031966 4.721301 2.418519 5.848605 3.374230 2.397446 7.439733 7.511124 7.703675 5.033479 5.790389 4.358467 0.965616 1.552162 0.000000 3.391001 3.487121 3.811293 4.013737 5.420145 5.774734 1.444411 2.460715 4.736997 2.030418 4.108489 3.811080 3.561422 3.924398 3.662470 4.775303 5.655389 4.909062 3.683406 2.809490 4.196622 0.000000 4.702054 4.881228 5.093979 5.296842 6.607208 6.832802 2.368847 3.702668 5.925565 2.571669 5.483247 5.156906 3.635671 4.136737 3.367653 5.948339 6.840807 6.116186 4.834202 3.900272 5.190968 1.416374 0.000000 3.547483 3.569730 3.612622 4.226349 4.330462 4.539801 2.329268 2.846313 3.640216 3.202828 4.058903 3.480634 4.880798 5.282556 5.028352 4.172559 5.124120 4.083377 2.755016 1.792550 3.265493 1.435372 2.315097 0.000000 3.643241 3.375640 4.274698 3.124953 5.725262 6.210448 2.382019 2.928948 4.917552 2.689796 3.507267 3.280945 3.885963 3.904278 3.999667 5.432632 6.254318 5.450523 3.504303 2.846716 3.860185 1.422067 2.301291 2.306626 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,1.794,-.5205;-.7824,1.203,-1.2711;-1.1798,1.8825,.1744;-.6125,-.0858,-2.9172;-3.9022,-.1534,.6806;-4.2032,-.5857,1.4895;1.4901,.5921,.547;.373,1.2969,-.0792;-3.2665,-.7815,.2741;2.3481,.9737,.255;-1.3469,.2176,-2.3673;-1.5969,-.5598,-1.8175;3.905,1.668,-.2138;3.9758,1.7076,-1.1765;4.5856,1.0366,.0546;-2.3036,1.97,1.2328;-2.812,2.784,1.1248;-2.9363,1.2284,1.0598;-1.9782,-1.7214,-.535;-1.1753,-1.7076,.019;-2.1306,-2.6467,-.7651;1.4674,-.8474,.43;2.5638,-1.4465,1.0973;.253,-1.3213,1.0308;1.4765,-1.2813,-.9242; 0.8828226 0.4179291 0.3749559 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= 326 RedAO= T EigKep= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071815527607 -860.071815528 1 8.572678454202e+02 -3.605821343050e+03 1.106190606463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT68.500S Tue Apr 25 17:06:56 2023 -24.64310 -24.63371 -24.63195 -19.16826 -19.14107 -19.14000 -19.13576 -19.13386 -19.12743 -19.11326 -6.84807 -1.19060 -1.14942 -1.14265 -1.07284 -1.03369 -1.02844 -1.02561 -1.01707 -1.00840 -0.99820 -0.57373 -0.56928 -0.56828 -0.55112 -0.54183 -0.54059 -0.53995 -0.53379 -0.52119 -0.49261 -0.48994 -0.44326 -0.43329 -0.42495 -0.41513 -0.41188 -0.40808 -0.40096 -0.39808 -0.38627 -0.38316 -0.38021 -0.36392 -0.35705 -0.33872 -0.33637 -0.33437 -0.33233 -0.32747 -0.31831 -0.00541 0.01186 0.02862 0.03069 0.05894 0.06238 0.07611 0.08649 0.10574 0.10723 0.12124 0.12761 0.13184 0.13757 0.14239 0.15063 0.15225 0.16001 0.16435 0.17013 0.17193 0.17968 0.18113 0.19338 0.20123 0.20997 0.21568 0.22230 0.23258 0.23508 0.24404 0.25029 0.25764 0.26049 0.26491 0.26785 0.27213 0.27528 0.28746 0.29061 0.29501 0.29689 0.30526 0.30972 0.31108 0.31394 0.32596 0.33446 0.34731 0.35080 0.36347 0.36998 0.38441 0.39062 0.40017 0.41253 0.41511 0.44159 0.46385 0.48903 0.49783 0.50176 0.50949 0.52241 0.52653 0.53557 0.54774 0.55836 0.57257 0.57876 0.59065 0.59889 0.60565 0.61340 0.61985 0.65177 0.67056 0.68742 0.71400 0.78097 0.92195 0.93929 0.95080 0.96706 0.97942 0.98703 0.99201 0.99884 1.00552 1.01665 1.02281 1.03095 1.04168 1.05219 1.07672 1.08156 1.09109 1.09254 1.10043 1.11502 1.12323 1.13631 1.19181 1.20171 1.22901 1.24820 1.25919 1.27826 1.28323 1.29464 1.31130 1.32541 1.33121 1.33688 1.34143 1.35284 1.36408 1.36994 1.37264 1.38690 1.39286 1.39894 1.42036 1.42271 1.43969 1.45294 1.46167 1.47796 1.49201 1.50247 1.51596 1.55306 1.56489 1.57186 1.58531 1.60149 1.61540 1.63136 1.65507 1.65727 1.66480 1.69565 1.70965 1.72177 1.77260 1.79843 1.80613 1.88623 1.89386 1.96925 1.98086 2.00921 2.01641 2.02327 2.03639 2.04946 2.07315 2.09073 2.14326 2.21251 2.23310 2.25726 2.26968 2.30077 2.30963 2.34278 2.36643 2.40196 2.43365 2.46450 2.56496 2.57321 2.58686 2.59832 2.63453 2.65788 2.68948 2.71559 2.73842 2.78286 2.79761 2.82070 2.84917 2.88260 3.08284 3.09429 3.10176 3.10709 3.10768 3.12083 3.13999 3.14730 3.16428 3.17769 3.17919 3.21356 3.25586 3.28010 3.28652 3.29624 3.30201 3.30710 3.31983 3.33674 3.51541 3.54203 3.67093 3.67823 3.69978 3.71792 3.74520 3.79023 3.81051 3.81299 3.83186 3.84042 3.84272 3.84741 3.87387 3.87602 3.88781 3.89975 3.91750 3.92489 3.92911 3.93546 3.95941 3.96896 4.10001 4.21953 4.24383 4.37528 4.65331 4.65881 4.97309 4.98457 4.99218 4.99800 5.03270 5.04818 5.12638 5.30745 5.37528 5.38946 5.39292 5.41497 5.46589 5.59232 5.61523 5.63722 5.64859 5.65551 5.67260 5.73796 5.80879 6.30829 6.32333 6.35691 6.39515 6.41551 6.45887 6.48580 6.57131 6.64964 14.55549 49.86345 49.87006 49.88001 49.91155 49.91992 49.93996 49.97177 66.83580 66.84679 66.86111 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710720 0.495484 0.508153 0.317167 -0.746722 0.326366 -0.950524 0.538778 0.418386 0.491797 -0.703344 0.401873 -0.639384 0.321722 0.320798 -0.763789 0.337515 0.452988 -0.664885 0.311703 0.349784 0.934380 -0.450901 -0.448983 -0.447640 -0.00000 -4.5292 1.4763 -4.2234 6.3663 -50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654 9.6203 -1.8621 -7.7582 12.5768 -18.5860 2.1654 65.6672 -13.1659 -21.0829 -70.6529 17.1239 6.3086 -0.2501 -4.7762 -9.1093 -14.4582 -1751.1417 -688.4918 -486.5679 93.9574 -284.2607 -37.4214 44.4911 -72.6198 -0.7504 -439.5946 -399.8518 -222.5826 -23.2311 -39.4889 57.3287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718155 RMSD=6.534e-09 Dipole=2.3834054,0.4020982,0.6566736 Quadrupole=-8.6915699,-2.3537226,11.0452925,-3.7444867,-14.332366,-1.7781506 PG=C01 [X(B1F3H14O7)] 0 0.5577895152 1.6640450263 0.785149989 0 1.2619060713 0.9576743373 0.9820066298 0 0.8160124173 2.1229810063 -0.0915760615 0 2.0172597851 -0.7850758174 1.8716715894 0 2.8830919767 0.9818028178 -2.5891595607 0 2.7136360748 0.8988529501 -3.5358729813 0 -1.6194139064 0.4710914032 0.4303831818 0 -0.3524741666 1.1680949522 0.6442799672 0 2.5725451014 0.1370707331 -2.1969106865 0 -2.1958421906 0.5487844696 1.223266985 0 2.3402319482 -0.1749286778 1.1955263515 0 2.2716030646 -0.6690910943 0.3469192547 0 -3.2745789506 0.7104448489 2.6147440303 0 -2.8217893604 0.4315463094 3.4213845405 0 -3.9827996192 0.063592928 2.4969535677 0 1.2009501634 2.7756710237 -1.4393998569 0 1.6749142079 3.6045186569 -1.2945842813 0 1.8407604759 2.1713598076 -1.8928531245 0 1.9298422185 -1.2620627341 -1.2873836245 0 0.9551727024 -1.2489892184 -1.3259352614 0 2.1968736615 -2.1574450736 -1.5311026904 0 -1.5138390227 -0.8927080769 -0.0335421728 0 -2.7869267624 -1.4745736159 -0.2498660563 0 -0.7989337807 -0.8828426255 -1.278172711 0 -0.7923093447 -1.718698582 0.8716704017 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7852;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.2009,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF165 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 782.3023409001 25 25 25 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) -0.0236631419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.016608 0.000000 1.022717 1.646007 0.000000 3.051029 2.097437 3.708656 0.000000 4.154329 3.921996 3.437009 4.875504 0.000000 4.889216 4.745758 4.118573 5.706321 0.965330 0.000000 2.507830 2.973728 2.988726 4.108609 5.445275 5.889778 0.000000 1.046131 1.662697 1.678884 3.307114 4.578070 5.191069 1.461746 0.000000 3.909421 3.535064 3.385510 4.208570 0.981769 1.546945 4.958504 4.206080 0.000000 3.003038 3.490189 3.643923 4.466524 6.365349 6.846527 0.983347 2.028984 5.882571 0.000000 2.593710 1.578343 3.043069 0.966314 3.994568 4.866064 4.084309 3.059126 3.414666 4.593528 0.000000 2.927922 2.017223 3.179102 1.550165 3.423438 4.210691 4.055490 3.217057 2.685430 4.712672 0.984399 0.000000 4.352449 4.827696 5.104152 5.549081 8.066670 8.586286 2.751053 3.553993 7.594053 1.768054 5.858683 6.148681 0.000000 4.459859 4.785806 5.332490 5.224766 8.305125 8.902963 3.223873 3.788447 7.794280 2.288509 5.654089 6.050321 0.966163 0.000000 5.109664 5.531852 5.828393 6.091956 8.593726 9.051790 3.165811 4.222746 8.062897 2.247422 6.459979 6.654098 0.966369 1.529022 0.000000 2.568655 3.028537 1.546225 4.930362 2.714684 3.194662 4.094097 3.056002 3.068763 4.856647 4.116654 4.025372 6.382132 6.730868 7.051348 0.000000 3.055929 3.515569 2.092820 5.423183 3.164531 3.663734 4.862764 3.715597 3.693661 5.537133 4.574661 4.616743 6.939452 7.247652 7.676174 0.965713 0.000000 3.012488 3.173787 2.072932 4.789918 1.728104 2.254041 4.501238 3.500552 2.183184 5.351366 3.910579 3.642851 6.972761 7.280621 7.591241 0.990035 1.561850 0.000000 3.839275 3.243995 3.758869 3.196058 2.763736 3.215524 4.307176 3.853045 1.788262 5.157888 2.741372 1.771824 6.797307 6.900639 7.144082 4.105811 4.873259 3.487538 0.000000 3.619442 3.207810 3.593493 3.401167 3.207654 3.548132 3.559751 3.381417 2.301229 4.433883 3.070792 2.206289 6.104026 6.294973 6.381295 4.033754 4.906684 3.578330 0.975519 0.000000 4.759770 4.110213 4.722400 3.673490 3.383084 3.691491 5.031966 4.721301 2.418519 5.848605 3.374230 2.397446 7.439733 7.511124 7.703675 5.033479 5.790389 4.358467 0.965616 1.552162 0.000000 3.391001 3.487121 3.811293 4.013737 5.420145 5.774734 1.444411 2.460715 4.736997 2.030418 4.108489 3.811080 3.561422 3.924398 3.662470 4.775303 5.655389 4.909062 3.683406 2.809490 4.196622 0.000000 4.702054 4.881228 5.093979 5.296842 6.607208 6.832802 2.368847 3.702668 5.925565 2.571669 5.483247 5.156906 3.635671 4.136737 3.367653 5.948339 6.840807 6.116186 4.834202 3.900272 5.190968 1.416374 0.000000 3.547483 3.569730 3.612622 4.226349 4.330462 4.539801 2.329268 2.846313 3.640216 3.202828 4.058903 3.480634 4.880798 5.282556 5.028352 4.172559 5.124120 4.083377 2.755016 1.792550 3.265493 1.435372 2.315097 0.000000 3.643241 3.375640 4.274698 3.124953 5.725262 6.210448 2.382019 2.928948 4.917552 2.689796 3.507267 3.280945 3.885963 3.904278 3.999667 5.432632 6.254318 5.450523 3.504303 2.846716 3.860185 1.422067 2.301291 2.306626 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,1.794,-.5205;-.7824,1.203,-1.2711;-1.1798,1.8825,.1744;-.6125,-.0858,-2.9172;-3.9022,-.1534,.6806;-4.2032,-.5857,1.4895;1.4901,.5921,.547;.373,1.2969,-.0792;-3.2665,-.7815,.2741;2.3481,.9737,.255;-1.3469,.2176,-2.3673;-1.5969,-.5598,-1.8175;3.905,1.668,-.2138;3.9758,1.7076,-1.1765;4.5856,1.0366,.0546;-2.3036,1.97,1.2328;-2.812,2.784,1.1248;-2.9363,1.2284,1.0598;-1.9782,-1.7214,-.535;-1.1753,-1.7076,.019;-2.1306,-2.6467,-.7651;1.4674,-.8474,.43;2.5638,-1.4465,1.0973;.253,-1.3213,1.0308;1.4765,-1.2813,-.9242; 0.8828226 0.4179291 0.3749559 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= 326 RedAO= T EigKep= 1.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.071815527606 -860.071815528 1 8.572678454202e+02 -3.605821343050e+03 1.106190606463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6741 161.56 0.0118 0.000 51 52 0.69161 51 53 0.10441 -859.789797939 2 Singlet-A 7.9481 155.99 0.1002 0.000 49 52 0.58835 49 53 0.32031 3 Singlet-A 7.9942 155.09 0.0249 0.000 50 52 0.59929 50 53 -0.30316 4 Singlet-A 8.0968 153.13 0.0614 0.000 47 52 -0.28346 47 53 0.14242 48 52 0.56159 48 53 -0.22209 5 Singlet-A 8.1669 151.81 0.0655 0.000 46 52 -0.30508 47 52 0.47986 47 53 -0.17313 48 52 0.29971 6 Singlet-A 8.2449 150.38 0.0225 0.000 46 52 0.40281 47 52 0.14654 51 53 0.51831 7 Singlet-A 8.3142 149.12 0.0242 0.000 46 52 -0.38309 46 53 0.11734 47 52 -0.25704 49 52 0.14597 51 53 0.44124 8 Singlet-A 8.6240 143.77 0.0300 0.000 45 52 0.37243 46 52 -0.10059 46 53 0.11242 49 52 -0.28951 49 53 0.46320 9 Singlet-A 8.6357 143.57 0.0156 0.000 50 52 0.34508 50 53 0.57979 50 55 -0.11370 50 56 0.14415 10 Singlet-A 8.7267 142.07 0.0008 0.000 51 54 0.68885 11 Singlet-A 8.7533 141.64 0.0045 0.000 51 55 0.66876 12 Singlet-A 8.7788 141.23 0.0246 0.000 45 52 0.54219 46 53 0.11398 49 52 0.13955 49 53 -0.36707 13 Singlet-A 8.8077 140.77 0.0140 0.000 47 52 -0.12093 47 53 -0.17130 48 52 0.23628 48 53 0.60752 14 Singlet-A 8.8615 139.91 0.0060 0.000 44 52 0.10010 47 52 0.22820 47 53 0.57852 48 53 0.20997 51 55 -0.10814 15 Singlet-A 8.8971 139.35 0.0024 0.000 44 52 0.59130 45 52 0.10360 46 53 -0.29368 47 53 -0.10220 16 Singlet-A 8.9441 138.62 0.0073 0.000 44 52 0.34181 45 52 -0.15998 46 52 0.16394 46 53 0.53465 17 Singlet-A 9.0621 136.82 0.0258 0.000 50 53 0.17355 50 54 -0.31779 50 55 0.56659 50 56 -0.12420 50 57 0.12625 18 Singlet-A 9.1410 135.64 0.0137 0.000 46 54 0.11391 46 55 0.14655 48 52 -0.10275 48 54 -0.33084 48 55 -0.31637 49 54 -0.15946 50 54 0.34582 50 55 0.18095 19 Singlet-A 9.1655 135.27 0.0003 0.000 49 54 0.61289 49 55 0.20151 50 54 0.19227 50 55 0.10782 20 Singlet-A 9.1860 134.97 0.0347 0.000 46 53 0.17498 46 54 -0.11595 46 55 0.23820 47 53 0.18173 47 54 -0.20224 47 55 0.32903 47 57 0.12655 48 54 -0.15450 48 55 0.19265 49 55 -0.25470 PT3103.300S Tue Apr 25 17:13:26 2023 -24.64310 -24.63371 -24.63195 -19.16826 -19.14107 -19.14000 -19.13576 -19.13386 -19.12743 -19.11326 -6.84807 -1.19060 -1.14942 -1.14265 -1.07284 -1.03369 -1.02844 -1.02561 -1.01707 -1.00840 -0.99820 -0.57373 -0.56928 -0.56828 -0.55112 -0.54183 -0.54059 -0.53995 -0.53379 -0.52119 -0.49261 -0.48994 -0.44326 -0.43329 -0.42495 -0.41513 -0.41188 -0.40808 -0.40096 -0.39808 -0.38627 -0.38316 -0.38021 -0.36392 -0.35705 -0.33872 -0.33637 -0.33437 -0.33233 -0.32747 -0.31831 -0.00541 0.01186 0.02862 0.03069 0.05894 0.06238 0.07611 0.08649 0.10574 0.10723 0.12124 0.12761 0.13184 0.13757 0.14239 0.15063 0.15225 0.16001 0.16435 0.17013 0.17193 0.17968 0.18113 0.19338 0.20123 0.20997 0.21568 0.22230 0.23258 0.23508 0.24404 0.25029 0.25764 0.26049 0.26491 0.26785 0.27213 0.27528 0.28746 0.29061 0.29501 0.29689 0.30526 0.30972 0.31108 0.31394 0.32596 0.33446 0.34731 0.35080 0.36347 0.36998 0.38441 0.39062 0.40017 0.41253 0.41511 0.44159 0.46385 0.48903 0.49783 0.50176 0.50949 0.52241 0.52653 0.53557 0.54774 0.55836 0.57257 0.57876 0.59065 0.59889 0.60565 0.61340 0.61985 0.65177 0.67056 0.68742 0.71400 0.78097 0.92195 0.93929 0.95080 0.96706 0.97942 0.98703 0.99201 0.99884 1.00552 1.01665 1.02281 1.03095 1.04168 1.05219 1.07672 1.08156 1.09109 1.09254 1.10043 1.11502 1.12323 1.13631 1.19181 1.20171 1.22901 1.24820 1.25919 1.27826 1.28323 1.29464 1.31130 1.32541 1.33121 1.33688 1.34143 1.35284 1.36408 1.36994 1.37264 1.38690 1.39286 1.39894 1.42036 1.42271 1.43969 1.45294 1.46167 1.47796 1.49201 1.50247 1.51596 1.55306 1.56489 1.57186 1.58531 1.60149 1.61540 1.63136 1.65507 1.65727 1.66480 1.69565 1.70965 1.72177 1.77260 1.79843 1.80613 1.88623 1.89386 1.96925 1.98086 2.00921 2.01641 2.02327 2.03639 2.04946 2.07315 2.09073 2.14326 2.21251 2.23310 2.25726 2.26968 2.30077 2.30963 2.34278 2.36643 2.40196 2.43365 2.46450 2.56496 2.57321 2.58686 2.59832 2.63453 2.65788 2.68948 2.71559 2.73842 2.78286 2.79761 2.82070 2.84917 2.88260 3.08284 3.09429 3.10176 3.10709 3.10768 3.12083 3.13999 3.14730 3.16428 3.17769 3.17919 3.21356 3.25586 3.28010 3.28652 3.29624 3.30201 3.30710 3.31983 3.33674 3.51541 3.54203 3.67093 3.67823 3.69978 3.71792 3.74520 3.79023 3.81051 3.81299 3.83186 3.84042 3.84272 3.84741 3.87387 3.87602 3.88781 3.89975 3.91750 3.92489 3.92911 3.93546 3.95941 3.96896 4.10001 4.21953 4.24383 4.37528 4.65331 4.65881 4.97309 4.98457 4.99218 4.99800 5.03270 5.04818 5.12638 5.30745 5.37528 5.38946 5.39292 5.41497 5.46589 5.59232 5.61523 5.63722 5.64859 5.65551 5.67260 5.73796 5.80879 6.30829 6.32333 6.35691 6.39515 6.41551 6.45887 6.48580 6.57131 6.64964 14.55549 49.86345 49.87006 49.88001 49.91155 49.91992 49.93996 49.97177 66.83580 66.84679 66.86111 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710720 0.495484 0.508153 0.317167 -0.746722 0.326366 -0.950524 0.538778 0.418386 0.491797 -0.703344 0.401873 -0.639384 0.321722 0.320798 -0.763789 0.337515 0.452988 -0.664885 0.311703 0.349784 0.934380 -0.450901 -0.448983 -0.447640 -0.00000 -4.5292 1.4763 -4.2234 6.3663 -50.7424 -62.2248 -68.1209 12.5768 -18.5860 2.1654 9.6203 -1.8621 -7.7582 12.5768 -18.5860 2.1654 65.6672 -13.1659 -21.0829 -70.6529 17.1239 6.3086 -0.2501 -4.7762 -9.1093 -14.4582 -1751.1417 -688.4918 -486.5679 93.9574 -284.2607 -37.4214 44.4911 -72.6198 -0.7504 -439.5946 -399.8518 -222.5826 -23.2311 -39.4889 57.3287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0718155 RMSD=6.534e-09 PG=C01 [X(B1F3H14O7)] 0 0.5577895152 1.6640450263 0.785149989 0 1.2619060713 0.9576743373 0.9820066298 0 0.8160124173 2.1229810063 -0.0915760615 0 2.0172597851 -0.7850758174 1.8716715894 0 2.8830919767 0.9818028178 -2.5891595607 0 2.7136360748 0.8988529501 -3.5358729813 0 -1.6194139064 0.4710914032 0.4303831818 0 -0.3524741666 1.1680949522 0.6442799672 0 2.5725451014 0.1370707331 -2.1969106865 0 -2.1958421906 0.5487844696 1.223266985 0 2.3402319482 -0.1749286778 1.1955263515 0 2.2716030646 -0.6690910943 0.3469192547 0 -3.2745789506 0.7104448489 2.6147440303 0 -2.8217893604 0.4315463094 3.4213845405 0 -3.9827996192 0.063592928 2.4969535677 0 1.2009501634 2.7756710237 -1.4393998569 0 1.6749142079 3.6045186569 -1.2945842813 0 1.8407604759 2.1713598076 -1.8928531245 0 1.9298422185 -1.2620627341 -1.2873836245 0 0.9551727024 -1.2489892184 -1.3259352614 0 2.1968736615 -2.1574450736 -1.5311026904 0 -1.5138390227 -0.8927080769 -0.0335421728 0 -2.7869267624 -1.4745736159 -0.2498660563 0 -0.7989337807 -0.8828426255 -1.278172711 0 -0.7923093447 -1.718698582 0.8716704017 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5578,1.664,.7852;1.2619,.9577,.982;.816,2.123,-.0916;2.0173,-.7851,1.8717;2.8831,.9818,-2.5892;2.7136,.8989,-3.5359;-1.6194,.4711,.4304;-.3525,1.1681,.6443;2.5725,.1371,-2.1969;-2.1958,.5488,1.2233;2.3402,-.1749,1.1955;2.2716,-.6691,.3469;-3.2746,.7104,2.6147;-2.8218,.4315,3.4214;-3.9828,.0636,2.497;1.2009,2.7757,-1.4394;1.6749,3.6045,-1.2946;1.8408,2.1714,-1.8929;1.9298,-1.2621,-1.2874;.9552,-1.249,-1.3259;2.1969,-2.1574,-1.5311;-1.5138,-.8927,-.0335;-2.7869,-1.4746,-.2499;-.7989,-.8828,-1.2782;-.7923,-1.7187,.8717; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF165 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 782.3023409001 25 25 25 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) -0.0236631419 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.016608 0.000000 1.022717 1.646007 0.000000 3.051029 2.097437 3.708656 0.000000 4.154329 3.921996 3.437009 4.875504 0.000000 4.889216 4.745758 4.118573 5.706321 0.965330 0.000000 2.507830 2.973728 2.988726 4.108609 5.445275 5.889778 0.000000 1.046131 1.662697 1.678884 3.307114 4.578070 5.191069 1.461746 0.000000 3.909421 3.535064 3.385510 4.208570 0.981769 1.546945 4.958504 4.206080 0.000000 3.003038 3.490189 3.643923 4.466524 6.365349 6.846527 0.983347 2.028984 5.882571 0.000000 2.593710 1.578343 3.043069 0.966314 3.994568 4.866064 4.084309 3.059126 3.414666 4.593528 0.000000 2.927922 2.017223 3.179102 1.550165 3.423438 4.210691 4.055490 3.217057 2.685430 4.712672 0.984399 0.000000 4.352449 4.827696 5.104152 5.549081 8.066670 8.586286 2.751053 3.553993 7.594053 1.768054 5.858683 6.148681 0.000000 4.459859 4.785806 5.332490 5.224766 8.305125 8.902963 3.223873 3.788447 7.794280 2.288509 5.654089 6.050321 0.966163 0.000000 5.109664 5.531852 5.828393 6.091956 8.593726 9.051790 3.165811 4.222746 8.062897 2.247422 6.459979 6.654098 0.966369 1.529022 0.000000 2.568655 3.028537 1.546225 4.930362 2.714684 3.194662 4.094097 3.056002 3.068763 4.856647 4.116654 4.025372 6.382132 6.730868 7.051348 0.000000 3.055929 3.515569 2.092820 5.423183 3.164531 3.663734 4.862764 3.715597 3.693661 5.537133 4.574661 4.616743 6.939452 7.247652 7.676174 0.965713 0.000000 3.012488 3.173787 2.072932 4.789918 1.728104 2.254041 4.501238 3.500552 2.183184 5.351366 3.910579 3.642851 6.972761 7.280621 7.591241 0.990035 1.561850 0.000000 3.839275 3.243995 3.758869 3.196058 2.763736 3.215524 4.307176 3.853045 1.788262 5.157888 2.741372 1.771824 6.797307 6.900639 7.144082 4.105811 4.873259 3.487538 0.000000 3.619442 3.207810 3.593493 3.401167 3.207654 3.548132 3.559751 3.381417 2.301229 4.433883 3.070792 2.206289 6.104026 6.294973 6.381295 4.033754 4.906684 3.578330 0.975519 0.000000 4.759770 4.110213 4.722400 3.673490 3.383084 3.691491 5.031966 4.721301 2.418519 5.848605 3.374230 2.397446 7.439733 7.511124 7.703675 5.033479 5.790389 4.358467 0.965616 1.552162 0.000000 3.391001 3.487121 3.811293 4.013737 5.420145 5.774734 1.444411 2.460715 4.736997 2.030418 4.108489 3.811080 3.561422 3.924398 3.662470 4.775303 5.655389 4.909062 3.683406 2.809490 4.196622 0.000000 4.702054 4.881228 5.093979 5.296842 6.607208 6.832802 2.368847 3.702668 5.925565 2.571669 5.483247 5.156906 3.635671 4.136737 3.367653 5.948339 6.840807 6.116186 4.834202 3.900272 5.190968 1.416374 0.000000 3.547483 3.569730 3.612622 4.226349 4.330462 4.539801 2.329268 2.846313 3.640216 3.202828 4.058903 3.480634 4.880798 5.282556 5.028352 4.172559 5.124120 4.083377 2.755016 1.792550 3.265493 1.435372 2.315097 0.000000 3.643241 3.375640 4.274698 3.124953 5.725262 6.210448 2.382019 2.928948 4.917552 2.689796 3.507267 3.280945 3.885963 3.904278 3.999667 5.432632 6.254318 5.450523 3.504303 2.846716 3.860185 1.422067 2.301291 2.306626 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4347,1.794,-.5205;-.7824,1.203,-1.2711;-1.1798,1.8825,.1744;-.6125,-.0858,-2.9172;-3.9022,-.1534,.6806;-4.2032,-.5857,1.4895;1.4901,.5921,.547;.373,1.2969,-.0792;-3.2665,-.7815,.2741;2.3481,.9737,.255;-1.3469,.2176,-2.3673;-1.5969,-.5598,-1.8175;3.905,1.668,-.2138;3.9758,1.7076,-1.1765;4.5856,1.0366,.0546;-2.3036,1.97,1.2328;-2.812,2.784,1.1248;-2.9363,1.2284,1.0598;-1.9782,-1.7214,-.535;-1.1753,-1.7076,.019;-2.1306,-2.6467,-.7651;1.4674,-.8474,.43;2.5638,-1.4465,1.0973;.253,-1.3213,1.0308;1.4765,-1.2813,-.9242; 0.8828226 0.4179291 0.3749559 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= 555 RedAO= T EigKep= 5.53D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077278361415 -860.111688848526 -0.034410487111 -860.111845233303 -0.000156384777 -860.112002857638 -0.000157624335 -860.112011014420 -0.000008156783 -860.112011893405 -0.000000878985 -860.112011920426 -0.000000027021 -860.112011930460 -0.000000010034 -860.112011930530 -0.000000000070 -860.112011930564 -0.000000000034 -860.112011931 10 8.571547256000e+02 -3.606025428325e+03 1.106467615155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1422.800S Tue Apr 25 17:16:25 2023 -24.64127 -24.63190 -24.62997 -19.16765 -19.14064 -19.13964 -19.13551 -19.13361 -19.12730 -19.11146 -6.83791 -1.18689 -1.14651 -1.13962 -1.07175 -1.03269 -1.02723 -1.02461 -1.01596 -1.00734 -0.99571 -0.57114 -0.56795 -0.56664 -0.54981 -0.54068 -0.53935 -0.53871 -0.53276 -0.51814 -0.48965 -0.48701 -0.44243 -0.43310 -0.42444 -0.41437 -0.41075 -0.40800 -0.40066 -0.39770 -0.38603 -0.38234 -0.37962 -0.36310 -0.35614 -0.33887 -0.33646 -0.33456 -0.33233 -0.32776 -0.31777 -0.00586 0.01121 0.02804 0.02976 0.05707 0.05990 0.07453 0.08417 0.10272 0.10445 0.11942 0.12549 0.12983 0.13528 0.13949 0.14765 0.15073 0.15774 0.16234 0.16755 0.16970 0.17742 0.17902 0.19117 0.19579 0.20568 0.21163 0.21693 0.22634 0.23012 0.23631 0.24465 0.24902 0.25092 0.25148 0.26226 0.26531 0.26770 0.27641 0.28231 0.28653 0.29039 0.29204 0.29854 0.30123 0.30605 0.30966 0.33133 0.33622 0.34052 0.35336 0.35764 0.37332 0.38032 0.39111 0.40149 0.41054 0.41778 0.43806 0.44421 0.45240 0.45483 0.47938 0.48813 0.49261 0.49905 0.50025 0.50946 0.51553 0.53357 0.53855 0.54517 0.55124 0.55572 0.57115 0.57877 0.58928 0.60186 0.60525 0.61945 0.62276 0.62785 0.64156 0.65459 0.66526 0.67018 0.68802 0.69163 0.70535 0.71932 0.72504 0.73476 0.75033 0.75943 0.77385 0.80120 0.80856 0.81794 0.82358 0.82469 0.83452 0.84369 0.85097 0.86455 0.88255 0.88856 0.90561 0.90934 0.91284 0.92233 0.93791 0.94771 0.95977 0.96901 0.97453 0.97854 0.98344 0.99746 1.00089 1.01355 1.02863 1.03079 1.03859 1.04615 1.05675 1.06414 1.06741 1.07894 1.09401 1.09769 1.11138 1.12132 1.12771 1.13464 1.13952 1.14211 1.16256 1.17035 1.17840 1.18512 1.19006 1.19945 1.21480 1.22364 1.22580 1.23725 1.24111 1.25857 1.26752 1.28099 1.29280 1.29893 1.30219 1.31283 1.31922 1.33350 1.33886 1.34687 1.35762 1.36480 1.37174 1.38893 1.40210 1.40289 1.41770 1.42235 1.43736 1.44391 1.45388 1.46318 1.46959 1.47453 1.49514 1.50920 1.52467 1.53377 1.54198 1.55238 1.56153 1.56329 1.56814 1.58524 1.58841 1.61592 1.62785 1.64081 1.65584 1.66553 1.68230 1.68376 1.70146 1.71242 1.74119 1.74392 1.75263 1.77598 1.78687 1.80165 1.80771 1.83201 1.85067 1.87775 1.90972 1.92548 1.93787 1.97753 1.99140 2.04247 2.05928 2.07591 2.12848 2.17756 2.20071 2.22308 2.24217 2.25845 2.26806 2.28935 2.31470 2.34097 2.36899 2.41439 2.50135 2.56772 2.61226 2.66734 2.69555 2.71004 2.71922 2.73772 2.74907 2.75825 2.76842 2.77825 2.79735 2.80782 2.84880 2.86335 2.93567 2.95828 2.97903 3.00558 3.04518 3.10333 3.11468 3.13233 3.14874 3.16915 3.19473 3.20063 3.21849 3.23439 3.26322 3.27408 3.28845 3.29965 3.31924 3.32796 3.33690 3.35603 3.35975 3.37727 3.40066 3.41503 3.43677 3.44584 3.45719 3.45982 3.46799 3.48660 3.49167 3.51135 3.53452 3.55079 3.56604 3.58739 3.61030 3.65705 3.66430 3.68828 3.75857 3.76766 3.78066 3.79998 3.87040 3.89560 3.94867 4.00271 4.01258 4.01479 4.02925 4.03415 4.04285 4.10444 4.13105 4.15059 4.18498 4.20970 4.21773 4.22852 4.23873 4.25851 4.29057 4.31772 4.33240 4.35003 4.36683 4.38228 4.41404 4.56969 4.61906 4.62554 4.63945 4.64641 4.64774 4.65592 4.66876 4.67158 4.68661 4.69913 4.72316 4.74143 4.76650 4.77266 4.77916 4.80753 4.81548 4.82391 4.84667 4.86948 4.89146 4.89471 4.90298 4.93278 4.94656 4.96611 4.96945 5.00263 5.03431 5.03964 5.05093 5.06862 5.08915 5.10936 5.11995 5.13707 5.13857 5.14852 5.16545 5.17048 5.19423 5.22001 5.22844 5.26685 5.28116 5.28875 5.29501 5.29743 5.31104 5.33666 5.34711 5.37275 5.37942 5.38904 5.40159 5.40722 5.41857 5.43034 5.44081 5.45096 5.47339 5.47920 5.48963 5.52468 5.53926 5.55552 5.58044 5.58573 5.58960 5.59976 5.61135 5.61938 5.64321 5.66582 5.67298 5.69682 5.72103 5.72675 5.75471 5.77409 5.78380 5.80384 5.81233 5.86469 5.89086 5.93053 5.94108 5.96605 6.10590 6.37262 6.45064 6.47869 6.48891 6.52123 6.55245 6.65652 6.65914 6.66072 6.66518 6.69824 6.70614 6.72122 6.73916 6.74580 6.78308 6.82499 6.86740 6.88353 6.92571 6.93784 6.94706 6.96316 6.97283 6.97958 6.99699 7.00029 7.01031 7.03230 7.04182 7.05961 7.10462 7.12837 7.15159 7.16686 7.22052 7.33214 7.36927 7.38219 7.41385 7.43782 7.65201 8.04755 8.07395 14.37527 14.38479 14.38991 14.39079 14.39331 14.40046 14.40600 14.40898 14.41596 14.42130 14.42408 14.43256 14.43993 14.45106 14.45170 14.46143 14.47712 14.49614 14.50752 14.52397 14.56869 14.65046 14.66592 14.66669 14.67135 14.68598 14.68892 14.84243 14.88984 14.97511 15.04264 15.05653 15.06545 15.06704 15.07002 16.00379 19.33534 19.34802 19.36654 19.37060 19.37574 19.38963 19.41326 19.44060 19.45842 19.47106 19.48560 19.54696 19.57380 19.62839 19.63098 49.97912 49.99873 50.00830 50.02594 50.04996 50.06824 50.18594 66.99089 67.06266 67.07387 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.949334 0.603456 0.617130 0.284261 -0.804255 0.300572 -1.277132 0.764454 0.486057 0.523950 -0.767412 0.467055 -0.593289 0.290302 0.293934 -0.835967 0.311563 0.522649 -0.664525 0.342655 0.306448 1.261479 -0.538289 -0.444255 -0.501508 -0.00000 -4.6553 1.7504 -4.1544 6.4803 -50.5411 -61.7220 -67.4944 12.4366 -17.8395 2.1416 9.3781 -1.8028 -7.5752 12.4366 -17.8395 2.1416 60.8469 -11.2762 -21.0393 -69.0233 18.0796 6.0741 -0.8596 -3.9543 -8.9317 -13.9601 -1749.2600 -684.2982 -483.0570 90.9357 -273.1489 -35.2804 44.3404 -70.4320 -1.9271 -437.5329 -398.5222 -221.0280 -21.5799 -38.0467 55.5603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1120119 RMSD=2.463e-09 Dipole=2.4090943,0.5210311,0.6519195 Quadrupole=-8.2845257,-2.3542105,10.6387362,-3.79333,-13.9389372,-1.6267045 PG=C01 [X(B1F3H14O7)] 0 0.5577895152 1.6640450263 0.785149989 0 1.2619060713 0.9576743373 0.9820066298 0 0.8160124173 2.1229810063 -0.0915760615 0 2.0172597851 -0.7850758174 1.8716715894 0 2.8830919767 0.9818028178 -2.5891595607 0 2.7136360748 0.8988529501 -3.5358729813 0 -1.6194139064 0.4710914032 0.4303831818 0 -0.3524741666 1.1680949522 0.6442799672 0 2.5725451014 0.1370707331 -2.1969106865 0 -2.1958421906 0.5487844696 1.223266985 0 2.3402319482 -0.1749286778 1.1955263515 0 2.2716030646 -0.6690910943 0.3469192547 0 -3.2745789506 0.7104448489 2.6147440303 0 -2.8217893604 0.4315463094 3.4213845405 0 -3.9827996192 0.063592928 2.4969535677 0 1.2009501634 2.7756710237 -1.4393998569 0 1.6749142079 3.6045186569 -1.2945842813 0 1.8407604759 2.1713598076 -1.8928531245 0 1.9298422185 -1.2620627341 -1.2873836245 0 0.9551727024 -1.2489892184 -1.3259352614 0 2.1968736615 -2.1574450736 -1.5311026904 0 -1.5138390227 -0.8927080769 -0.0335421728 0 -2.7869267624 -1.4745736159 -0.2498660563 0 -0.7989337807 -0.8828426255 -1.278172711 0 -0.7923093447 -1.718698582 0.8716704017