Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF80 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:.4528,1.8799,1.116;1.347,1.3563,1.1799;.4874,2.5084,.2912;2.758,.2043,.4087;.8757,-3.5867,.6863;.1025,-3.2045,.2514;-1.2082,-.0075,.7031;-.2644,1.1745,.9504;.5117,-4.2853,1.24;-2.1108,.1487,1.0015;2.5401,.4864,1.3038;2.1698,-.3249,1.7434;1.3896,-1.5931,2.4885;.5098,-1.2306,2.636;1.2456,-2.3123,1.8348;.5426,3.3927,-.8853;.1179,2.9072,-1.6356;-.0273,4.1514,-.7189;-.5844,2.0142,-2.9002;-1.1697,1.3679,-2.4853;.1425,1.4825,-3.2408;-1.1296,-.7228,-.5586;.1743,-.6159,-1.0437;-1.442,-2.0924,-.39;-2.0282,-.1963,-1.5141; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071876/Gau-12811.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071876/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF80 #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/ CONF80 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 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 15 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0382 1.0375 1.0195 1.4817 1.4728 0.9635 0.966 0.9629 1.7549 1.5327 0.9634 1.4525 0.9942 1.665 0.9629 0.9825 0.9894 0.9634 1.7 0.9657 0.9629 1.3953 1.4148 1.4133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.0136 105.4816 108.2613 104.0815 100.1395 103.3141 113.6966 119.1207 113.5503 106.0421 102.4833 104.8458 102.1203 109.1772 104.0958 107.1597 108.2209 105.2797 106.4015 103.9675 103.8817 108.3467 111.173 111.6768 108.7806 109.3069 107.5076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 5 16 1 1 1 11 5 16 2 3 8 12 15 17 2 3 8 12 15 17 11 16 7 13 13 19 11 16 7 13 13 19 6 22 12 7 4 4 6 22 12 7 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7784 173.4056 174.4536 181.8399 177.6886 182.6292 180.4126 181.6134 183.1297 176.5041 179.6278 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 23 24 25 23 24 25 14 15 14 15 20 21 20 21 152.7743 -67.2495 -91.9505 48.0257 -41.2039 -150.0703 74.2982 -34.5682 94.708 -152.1695 -19.4255 93.697 -78.5977 29.2203 174.6006 -77.5813 28.0745 147.5591 -92.3668 166.203 -74.3124 45.7616 -6.1761 102.7825 -115.7875 -6.829 24.1318 -84.8185 -90.9846 160.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 792.8730933781 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= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 73 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00209 0.00266 0.00362 0.00596 0.00721 0.00951 0.01065 0.01347 0.01544 0.01710 0.01839 0.02409 0.02720 0.02880 0.03079 0.03280 0.03459 0.03760 0.03829 0.03940 0.04192 0.04603 0.05969 0.06459 0.06544 0.06905 0.07441 0.07538 0.08085 0.08311 0.09205 0.09649 0.10423 0.11420 0.11819 0.12396 0.12410 0.12712 0.13926 0.14559 0.15746 0.18186 0.19610 0.22345 0.24994 0.26874 0.29003 0.34380 0.38404 0.41059 0.42921 0.43725 0.44827 0.46406 0.48885 0.50106 0.51055 0.53578 0.54141 0.54782 0.54844 0.54906 0.55133 0.55725 0.57460 0.61578 3.15019 5.99744 -7.91167493e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.93559 1.94761 1.91842 2.93031 2.86108 1.82548 1.83700 1.82428 3.50601 2.97580 1.82396 2.74499 1.87249 3.29180 1.84508 1.85064 1.87016 1.82548 3.26863 1.83932 1.82502 2.65578 2.69791 2.70202 1.90898 1.84351 1.89111 1.83116 1.63448 1.95396 2.02153 2.00818 1.97428 1.91661 1.73230 1.84438 1.68713 1.93706 1.80208 1.90951 1.93140 1.84723 1.83081 1.90639 1.82979 1.88892 1.94700 1.94540 1.90199 1.90720 1.87280 3.03740 3.14672 3.00888 2.93225 3.14217 3.10200 3.24822 3.15362 3.17559 3.27969 2.88959 3.11125 2.42881 -1.45777 -1.83991 0.55670 -0.36524 -2.27707 1.65765 -0.25418 2.01102 -2.24028 0.01073 2.04261 -1.81293 -0.08319 2.62052 -1.93292 0.60569 2.69797 -1.49205 2.98391 -1.20700 0.88616 0.14139 1.98397 -1.80774 0.03484 -0.07157 -2.01822 -2.14996 2.18658 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00005 -0.00011 0.00010 0.00020 0.00035 0.00000 -0.00001 -0.00001 -0.00031 -0.00057 0.00000 0.00003 -0.00005 0.00035 -0.00003 0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00011 -0.00001 -0.00012 0.00005 0.00001 0.00006 0.00025 0.00049 -0.00021 0.00007 -0.00000 -0.00044 -0.00011 -0.00013 -0.00011 0.00023 0.00000 0.00003 0.00018 -0.00002 0.00018 -0.00068 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00006 0.00004 0.00004 0.00024 -0.00011 -0.00014 0.00006 -0.00006 -0.00006 -0.00007 -0.00026 0.00007 -0.00023 -0.00025 -0.00048 -0.00031 -0.00054 -0.00008 0.00023 -0.00010 0.00021 0.00041 0.00049 0.00039 0.00048 -0.00060 -0.00067 -0.00086 -0.00093 -0.00010 -0.00010 -0.00006 -0.00035 -0.00036 -0.00031 -0.00040 -0.00044 0.00019 0.00015 0.00001 0.00022 -0.00014 0.00007 0.00005 0.00003 0.00000 -0.00011 0.00001 0.00001 -0.00001 -0.00001 0.00016 0.00001 0.00000 -0.00002 0.00000 0.00020 -0.00001 -0.00001 0.00003 -0.00000 -0.00020 0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00007 0.00004 -0.00008 0.00007 -0.00010 0.00005 0.00004 0.00005 -0.00002 -0.00016 -0.00001 -0.00000 0.00009 -0.00005 -0.00001 -0.00007 -0.00021 0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00014 -0.00003 -0.00005 -0.00007 0.00005 -0.00005 0.00021 -0.00013 -0.00006 0.00009 -0.00013 0.00023 0.00004 0.00016 -0.00003 0.00008 -0.00004 -0.00001 -0.00005 -0.00003 0.00024 0.00005 0.00024 0.00005 0.00001 0.00006 -0.00001 0.00005 -0.00008 -0.00010 -0.00010 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00017 0.00019 -0.00019 -0.00016 0.00003 0.00006 0.00000 -0.00008 0.00010 0.00008 0.00036 0.00001 -0.00002 -0.00002 -0.00015 -0.00055 0.00000 0.00002 -0.00004 0.00054 -0.00004 -0.00001 0.00003 -0.00000 -0.00017 -0.00001 -0.00000 0.00001 -0.00005 -0.00003 -0.00019 0.00009 -0.00006 0.00013 0.00015 0.00054 -0.00017 0.00012 -0.00002 -0.00060 -0.00012 -0.00014 -0.00002 0.00018 -0.00001 -0.00004 -0.00003 -0.00002 0.00016 -0.00073 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00006 0.00019 0.00000 0.00019 -0.00018 -0.00008 0.00000 0.00015 -0.00019 -0.00013 -0.00017 -0.00006 -0.00000 -0.00021 -0.00032 -0.00034 -0.00045 -0.00011 0.00021 -0.00014 0.00018 0.00065 0.00054 0.00063 0.00053 -0.00059 -0.00061 -0.00087 -0.00088 -0.00018 -0.00020 -0.00016 -0.00033 -0.00035 -0.00031 -0.00042 -0.00044 0.00036 0.00034 -0.00018 0.00007 -0.00012 0.00013 1.93559 1.94752 1.91852 2.93039 2.86144 1.82549 1.83697 1.82426 3.50586 2.97525 1.82397 2.74501 1.87244 3.29235 1.84504 1.85063 1.87019 1.82548 3.26846 1.83931 1.82502 2.65579 2.69785 2.70199 1.90878 1.84360 1.89105 1.83128 1.63463 1.95450 2.02137 2.00830 1.97426 1.91600 1.73218 1.84424 1.68711 1.93724 1.80207 1.90947 1.93137 1.84722 1.83097 1.90566 1.82976 1.88894 1.94697 1.94539 1.90197 1.90717 1.87285 3.03759 3.14672 3.00907 2.93207 3.14209 3.10200 3.24837 3.15343 3.17546 3.27952 2.88952 3.11125 2.42860 -1.45809 -1.84025 0.55624 -0.36535 -2.27686 1.65751 -0.25400 2.01167 -2.23974 0.01137 2.04314 -1.81353 -0.08380 2.61965 -1.93380 0.60551 2.69777 -1.49221 2.98358 -1.20735 0.88586 0.14097 1.98352 -1.80737 0.03518 -0.07175 -2.01816 -2.15008 2.18671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.001776 0.000547 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.949171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 15 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0243 1.0306 1.0152 1.5507 1.514 0.966 0.9721 0.9654 1.8553 1.5747 0.9652 1.4526 0.9909 1.7419 0.9764 0.9793 0.9896 0.966 1.7297 0.9733 0.9658 1.4054 1.4277 1.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.3762 105.6254 108.3528 104.9176 93.6491 111.9537 115.8254 115.0603 113.1178 109.8134 99.2535 105.6751 96.6652 110.9852 103.2514 109.4071 110.661 105.8386 104.8974 109.2279 104.839 108.2269 111.5547 111.4633 108.9757 109.2743 107.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 5 16 1 1 1 11 5 2 3 8 12 15 17 2 3 8 12 15 11 16 7 13 13 19 11 16 7 13 13 6 22 12 7 4 4 6 22 12 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.0302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2937 172.3961 168.0054 180.0331 177.7315 186.1094 180.6891 181.9481 187.9126 165.5611 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 22 22 22 22 22 22 13 13 13 13 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 23 24 25 23 24 25 14 15 14 15 20 21 20 139.1606 -83.5239 -105.4189 31.8965 -20.9266 -130.4667 94.9765 -14.5636 115.2229 -128.3588 0.6149 117.0331 -103.8733 -4.7664 150.1449 -110.7481 34.7036 154.5823 -85.4882 170.9652 -69.1561 50.7734 8.1012 113.6729 -103.5757 1.996 -4.1007 -115.6356 -123.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0243427314 PCM SMD-Coulomb. 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0.000000 1.024268 0.000000 1.030628 1.676836 0.000000 3.060535 2.086423 3.355606 0.000000 5.548180 5.117619 5.998893 4.558278 0.000000 5.243711 4.985674 5.639104 4.779268 0.972097 0.000000 2.584128 2.954093 3.091552 4.253774 4.028418 3.413529 0.000000 1.015184 1.624767 1.658816 3.421634 4.911517 4.492301 1.574726 0.000000 6.359673 5.944963 6.869374 5.407403 0.965368 1.536250 4.667039 5.677870 0.000000 3.159173 3.674130 3.690598 5.136321 4.634924 3.960865 0.965200 2.176148 5.140228 0.000000 2.568225 1.550655 3.126801 0.966001 4.655506 4.824753 3.844050 2.939423 5.444319 4.635991 0.000000 2.847898 1.969902 3.547576 1.559559 3.825646 4.029466 3.387080 2.880340 4.556321 4.157849 0.990877 0.000000 3.654134 3.144007 4.464176 3.195854 2.817737 2.967412 2.865652 3.191917 3.328890 3.435909 2.714200 1.741947 0.000000 3.089605 2.835394 3.887288 3.435041 3.056138 2.884164 1.906507 2.434063 3.626608 2.466543 2.918143 2.093442 0.976374 0.000000 4.278227 3.763333 4.958444 3.470454 1.855303 2.148649 3.168217 3.742088 2.390246 3.788052 3.242983 2.283705 0.979316 1.533207 0.000000 2.544598 3.036130 1.514018 4.217688 6.888533 6.478688 4.206519 3.025917 7.805103 4.786170 4.268185 4.789695 5.780275 5.209638 6.134557 0.000000 3.023874 3.588539 2.065764 4.720212 6.733279 6.216998 4.056390 3.201050 7.633885 4.595851 4.818693 5.192305 5.958857 5.305977 6.201450 0.989645 0.000000 3.025182 3.634395 2.063370 4.977122 7.785332 7.353485 4.826194 3.583988 8.686999 5.276500 4.940349 5.512591 6.512706 5.910909 6.945133 0.966003 1.560256 0.000000 4.258398 4.850656 3.492374 5.856853 6.732321 6.049883 4.284043 4.047675 7.562429 4.693509 6.006628 6.161593 6.553048 5.812141 6.605035 2.718639 1.729682 3.141034 0.000000 4.020271 4.616566 3.452482 5.671432 6.011439 5.264543 3.521485 3.590099 6.794898 3.889446 5.749546 5.754378 5.914871 5.128798 5.929407 3.100628 2.191988 3.630002 0.973326 0.000000 4.817036 5.254775 4.037863 5.934483 6.672316 6.033263 4.799369 4.626214 7.513734 5.310370 6.229859 6.387396 6.820915 6.163482 6.755621 3.172676 2.241595 3.700617 0.965761 1.536728 0.000000 3.448065 3.724263 3.607664 4.571968 3.581478 2.785964 1.452589 2.554908 4.273968 2.035330 4.458955 4.013651 3.519875 2.724430 3.422356 4.309943 3.888819 5.055564 3.633302 2.763690 3.935143 0.000000 3.273705 3.283172 3.243494 3.635350 3.384071 2.826989 2.315633 2.689841 4.264681 3.173070 3.790999 3.508099 3.521069 2.980717 3.325845 3.753631 3.411273 4.647098 3.398328 2.777283 3.445966 1.405381 0.000000 4.695922 4.822040 4.973430 5.335777 2.844393 1.893030 2.381608 3.769731 3.305823 2.695055 5.247830 4.592682 3.628237 3.007373 3.235081 5.708794 5.265551 6.477258 4.810983 3.897871 4.972101 1.427671 2.306119 0.000000 4.054472 4.587154 3.941336 5.663850 4.863863 3.991750 2.382107 3.239024 5.503581 2.570896 5.581131 5.278903 4.907589 4.052663 4.850288 4.260398 3.584773 4.863245 2.801913 1.830679 3.216185 1.429847 2.312181 2.301529 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:-1.0361,1.9088,.8683;-.3826,2.408,.2577;-1.8894,1.6767,.3389;.6476,2.8913,-1.4911;3.3855,-.7402,-1.1847;2.7509,-1.3361,-.7521;.3063,-.2428,1.3647;-.5695,1.0425,1.1182;4.2537,-1.1044,-.9714;.2907,-.5964,2.2627;.7714,3.0591,-.5478;1.5154,2.4684,-.2662;2.5566,1.3281,.54;1.8475,.8032,.9583;2.9523,.7012,-.0998;-3.1378,1.3484,-.4522;-3.2246,.3662,-.5369;-3.9276,1.6431,.0195;-3.2983,-1.3572,-.6646;-2.4784,-1.6744,-.2469;-3.2171,-1.6111,-1.5929;.1909,-1.2708,.3449;.0151,-.6391,-.8981;1.3602,-2.088,.2892;-.9202,-2.1349,.5965; 0.7669849 0.5552778 0.3821686 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= 1.71D-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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -8.81192333e-01 6.38423471e-01 1.20945725e+00 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 0.001043740 0.001319176 0.000966557 -0.002726711 0.001650526 -0.000195423 0.000052604 -0.001925830 0.002308702 0.001566907 -0.000469393 -0.002889657 0.002685735 0.000017015 0.000062340 -0.004248306 0.003432419 -0.003252818 -0.000067822 0.001054835 0.001939696 0.000231836 -0.000995044 -0.000555145 -0.000376474 -0.003282163 0.001600613 -0.001079899 -0.000647972 -0.000334141 0.002554313 0.000840920 0.001525186 0.000011044 -0.000956909 0.000105858 0.002227629 0.000039176 0.002295282 -0.003134078 0.001553659 0.000956574 -0.000017287 -0.001636334 -0.001331217 0.001590940 0.000897970 -0.001094327 -0.000470830 -0.000589338 -0.001167166 -0.001162280 0.003204242 0.000489645 -0.000227216 0.003282294 -0.001042292 -0.003621812 -0.003999006 0.002896482 0.002817572 -0.001736205 -0.002169712 -0.001071698 0.002847375 0.006727540 0.009492878 0.000693965 -0.002667165 -0.000981524 -0.009858593 0.001642090 -0.005089262 0.005263215 -0.006817503 0.009858593 0.002775930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072936577840 -860.072937110349 -0.000000532509 -860.072937111794 -0.000000001445 -860.072937116261 -0.000000004467 -860.072937116419 -0.000000000158 -860.072937116 5 8.572738480037e+02 -3.638304421518e+03 1.121741320257e+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) PT38780.300S Tue Apr 25 10:58:48 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 -0.786703 0.513901 0.560385 0.310858 -0.679171 0.342009 -0.827615 0.520826 0.322655 0.338136 -0.710988 0.436584 -0.713459 0.304864 0.431695 -0.778712 0.472617 0.336118 -0.629141 0.325045 0.303165 0.945410 -0.441856 -0.455342 -0.441281 0.00000 -24.64733 -24.64505 -24.64106 -19.17554 -19.13690 -19.13478 -19.13359 -19.13098 -19.13046 -19.11794 -6.85766 -1.19951 -1.15637 -1.15452 -1.08023 -1.02996 -1.02430 -1.01929 -1.01650 -1.01428 -0.99966 -0.58003 -0.57860 -0.57237 -0.54732 -0.54359 -0.54135 -0.53773 -0.52776 -0.51999 -0.50383 -0.49563 -0.44836 -0.43264 -0.42432 -0.41942 -0.41636 -0.40845 -0.40549 -0.40239 -0.39087 -0.38459 -0.38377 -0.37142 -0.36537 -0.34232 -0.33494 -0.33181 -0.33030 -0.32628 -0.31873 -0.00566 0.01759 0.02585 0.02846 0.06211 0.07070 0.08494 0.09521 0.10124 0.10680 0.12449 0.12884 0.13442 0.14112 0.14806 0.15242 0.15385 0.16045 0.16747 0.17432 0.17868 0.18103 0.18537 0.19413 0.20198 0.21203 0.21711 0.22028 0.23113 0.24288 0.24421 0.24677 0.25202 0.25400 0.25601 0.26292 0.27476 0.27742 0.28439 0.28734 0.28972 0.29424 0.30120 0.30945 0.31465 0.32222 0.32685 0.33430 0.36023 0.36901 0.37094 0.37771 0.38282 0.39287 0.40595 0.44155 0.45962 0.47188 0.47873 0.48294 0.49693 0.51007 0.51422 0.51996 0.52504 0.53147 0.54069 0.55379 0.56499 0.59180 0.59813 0.60921 0.61289 0.62435 0.63245 0.65408 0.66233 0.67849 0.69368 0.77015 0.92990 0.93403 0.94658 0.95534 0.96766 0.98251 0.98483 0.99225 1.00103 1.00573 1.00903 1.01989 1.03158 1.03750 1.06667 1.07248 1.08926 1.09845 1.11732 1.12705 1.13422 1.14162 1.18895 1.20402 1.22723 1.23680 1.25460 1.26074 1.27174 1.30042 1.30650 1.32032 1.33883 1.34749 1.35294 1.35931 1.36750 1.37132 1.37757 1.39022 1.39829 1.41464 1.42944 1.44012 1.45474 1.45902 1.46692 1.47583 1.48808 1.50500 1.53389 1.54257 1.56554 1.58321 1.58879 1.59616 1.62000 1.64293 1.66456 1.66599 1.68501 1.70820 1.72812 1.75151 1.75952 1.78446 1.80711 1.84890 1.89551 1.92711 2.00248 2.01114 2.01583 2.02273 2.03521 2.07075 2.10416 2.11787 2.19418 2.21398 2.24683 2.27770 2.28714 2.30724 2.34727 2.36232 2.37280 2.42117 2.43024 2.48518 2.56536 2.57417 2.63123 2.64977 2.66282 2.68455 2.71248 2.71472 2.73837 2.75352 2.78117 2.79012 2.82866 2.86388 3.07855 3.08984 3.09248 3.11037 3.11250 3.12145 3.12884 3.14606 3.15698 3.16010 3.18587 3.21293 3.21629 3.27320 3.28743 3.30255 3.32001 3.32217 3.33158 3.36743 3.51427 3.51858 3.67212 3.68471 3.69064 3.72473 3.72982 3.78185 3.80366 3.81873 3.82601 3.83225 3.85313 3.86772 3.87422 3.88113 3.89381 3.89897 3.90493 3.91650 3.92293 3.94803 3.95898 3.97001 4.09493 4.22185 4.24356 4.36194 4.64112 4.66149 4.96604 4.98419 4.99789 5.00577 5.04175 5.07491 5.14841 5.31714 5.36635 5.37065 5.39409 5.39606 5.46742 5.55715 5.63093 5.63544 5.65065 5.65221 5.71872 5.74297 5.77629 6.33285 6.34668 6.37783 6.40234 6.44538 6.48385 6.49684 6.58760 6.66434 14.54636 49.86650 49.87659 49.88562 49.90014 49.91871 49.93317 49.97668 66.82719 66.84426 66.85936 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 -0.698361 0.508995 0.543370 0.317262 -0.687341 0.339062 -0.807149 0.482603 0.324246 0.344209 -0.712417 0.419184 -0.754921 0.362612 0.395636 -0.769870 0.456563 0.337589 -0.671111 0.337911 0.313018 0.918412 -0.425236 -0.443939 -0.430325 -0.00000 -1.33239922e+00 6.73694975e-01 3.82101479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3866 1.7124 0.9712 3.9172 -57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415 9.6705 -14.2576 4.5870 -13.5995 0.8257 -1.2415 1.4399 -18.5099 11.6283 -16.6015 -9.5581 -10.8321 -17.5671 -5.7377 -22.9262 -21.5023 -1414.1077 -1383.7454 -268.8241 -304.2175 -53.2738 -73.6488 -3.1610 45.6436 -29.7901 -485.3355 -369.9489 -223.9013 44.7254 -9.5040 32.8893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0729371 8.646E-9 1.404E-5 -4.2100639,10.6528263,-6.4427624,0.7426249,-9.6353298,-3.3988772 C01 [X(B1F3H14O7)] -0.0325481 1.5404943 -0.0311784 -0.000017823 0.000005001 0.000044111 0.000033775 -0.000000833 -0.000033342 0.000008060 -0.000006297 -0.000007444 -0.000001564 0.000001225 -0.000022388 -0.000029800 -0.000017078 0.000007505 0.000013157 0.000013656 -0.000000115 0.000006746 0.000013192 -0.000003506 -0.000022899 -0.000010451 -0.000012731 0.000016727 0.000000530 -0.000000466 0.000002136 0.000001355 0.000002946 0.000010742 0.000005622 0.000025494 0.000014808 0.000007414 -0.000009110 -0.000012780 0.000001272 -0.000003883 0.000010367 -0.000010869 0.000001384 0.000003429 0.000003104 0.000001849 0.000017390 0.000011869 -0.000014401 -0.000020706 -0.000014928 -0.000014848 -0.000001639 -0.000003808 0.000004554 -0.000013734 0.000005513 0.000000431 -0.000007100 -0.000004264 0.000010474 0.000003475 0.000001932 0.000003502 -0.000013536 0.000035642 0.000018552 0.000003254 -0.000003862 -0.000012772 -0.000007578 -0.000029206 0.000003174 0.000005093 -0.000005732 0.000011030 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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0228;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF80 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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0229;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; Optimization 7H2O-BF3/ CONF80 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/CONF80/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 1 1 1 2 3 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 15 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0243 1.0306 1.0152 1.5507 1.514 0.966 0.9721 0.9654 1.8553 1.5747 0.9652 1.4526 0.9909 1.7419 0.9764 0.9793 0.9896 0.966 1.7297 0.9733 0.9658 1.4054 1.4277 1.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 15 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.3762 105.6254 108.3528 104.9176 93.6491 111.9537 115.8254 115.0603 113.1178 109.8134 99.2535 105.6751 96.6652 110.9852 103.2514 109.4071 110.661 105.8386 104.8974 109.2279 104.839 108.2269 111.5547 111.4633 108.9757 109.2743 107.3034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 5 16 1 1 1 11 5 16 2 3 8 12 15 17 2 3 8 12 15 17 11 16 7 13 13 19 11 16 7 13 13 19 6 22 12 7 4 4 6 22 12 7 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2937 172.3961 168.0054 180.0331 177.7315 186.1094 180.6891 181.9481 187.9126 165.5611 178.2616 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 2 2 4 4 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 23 24 25 23 24 25 14 15 14 15 20 21 20 21 139.1606 -83.5239 -105.4189 31.8965 -20.9266 -130.4667 94.9765 -14.5636 115.2229 -128.3588 0.6149 117.0331 -103.8733 -4.7664 150.1449 -110.7481 34.7036 154.5823 -85.4882 170.9652 -69.1561 50.7734 8.1012 113.6729 -103.5757 1.996 -4.1007 -115.6356 -123.1836 125.2815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00129 0.00187 0.00247 0.00373 0.00563 0.00585 0.00666 0.00746 0.00959 0.01013 0.01099 0.01148 0.01245 0.01320 0.01443 0.01533 0.01687 0.01690 0.01821 0.01981 0.02144 0.02410 0.02569 0.02742 0.02983 0.03147 0.03379 0.03511 0.03702 0.04353 0.05226 0.05437 0.06084 0.06451 0.06882 0.07385 0.07659 0.08085 0.08796 0.09190 0.09709 0.12387 0.13431 0.13690 0.16833 0.18574 0.19321 0.25537 0.25997 0.27766 0.34563 0.35192 0.36165 0.38419 0.39410 0.44639 0.44740 0.46411 0.48128 0.48390 0.48954 0.52388 0.52399 0.52524 0.52569 0.52687 1.90029 3.72588 Angle between quadratic step and forces= 69.92 degrees. 1 2 0.00095542 0.00000073 0.00000051 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.93559 1.94761 1.91842 2.93031 2.86108 1.82548 1.83700 1.82428 3.50601 2.97580 1.82396 2.74499 1.87249 3.29180 1.84508 1.85064 1.87016 1.82548 3.26863 1.83932 1.82502 2.65578 2.69791 2.70202 1.90898 1.84351 1.89111 1.83116 1.63448 1.95396 2.02153 2.00818 1.97428 1.91661 1.73230 1.84438 1.68713 1.93706 1.80208 1.90951 1.93140 1.84723 1.83081 1.90639 1.82979 1.88892 1.94700 1.94540 1.90199 1.90720 1.87280 3.03740 3.14672 3.00888 2.93225 3.14217 3.10200 3.24822 3.15362 3.17559 3.27969 2.88959 3.11125 2.42881 -1.45777 -1.83991 0.55670 -0.36524 -2.27707 1.65765 -0.25418 2.01102 -2.24028 0.01073 2.04261 -1.81293 -0.08319 2.62052 -1.93292 0.60569 2.69797 -1.49205 2.98391 -1.20700 0.88616 0.14139 1.98397 -1.80774 0.03484 -0.07157 -2.01822 -2.14996 2.18658 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -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 0.00001 -0.00005 0.00019 0.00028 0.00052 0.00003 -0.00002 -0.00002 0.00020 -0.00093 0.00000 -0.00003 -0.00007 0.00099 -0.00004 -0.00003 0.00008 -0.00000 -0.00034 0.00001 0.00001 0.00003 0.00013 -0.00009 -0.00031 0.00024 -0.00024 0.00025 0.00001 0.00167 -0.00018 0.00061 -0.00002 -0.00089 -0.00033 -0.00011 0.00027 0.00032 -0.00001 -0.00040 -0.00061 -0.00002 0.00013 -0.00177 -0.00002 0.00007 -0.00003 0.00001 -0.00007 -0.00002 0.00004 0.00030 -0.00012 0.00033 -0.00030 -0.00028 -0.00006 0.00031 -0.00016 -0.00021 0.00003 -0.00059 0.00077 -0.00059 -0.00016 -0.00081 -0.00037 -0.00013 0.00031 -0.00027 0.00017 0.00165 0.00098 0.00166 0.00099 -0.00073 -0.00054 -0.00116 -0.00096 -0.00058 -0.00063 -0.00060 -0.00021 -0.00027 -0.00024 -0.00019 -0.00004 0.00102 0.00116 -0.00097 -0.00027 -0.00024 0.00045 0.00001 -0.00005 0.00019 0.00028 0.00052 0.00003 -0.00002 -0.00002 0.00020 -0.00093 0.00000 -0.00003 -0.00007 0.00099 -0.00004 -0.00003 0.00008 -0.00000 -0.00034 0.00001 0.00001 0.00003 0.00013 -0.00009 -0.00031 0.00024 -0.00024 0.00025 0.00001 0.00167 -0.00018 0.00061 -0.00002 -0.00089 -0.00033 -0.00011 0.00027 0.00032 -0.00001 -0.00040 -0.00061 -0.00002 0.00013 -0.00177 -0.00002 0.00007 -0.00003 0.00001 -0.00007 -0.00002 0.00004 0.00030 -0.00012 0.00033 -0.00030 -0.00028 -0.00006 0.00031 -0.00016 -0.00021 0.00003 -0.00059 0.00077 -0.00059 -0.00016 -0.00081 -0.00037 -0.00013 0.00031 -0.00027 0.00017 0.00165 0.00098 0.00166 0.00099 -0.00073 -0.00054 -0.00116 -0.00096 -0.00058 -0.00063 -0.00060 -0.00021 -0.00027 -0.00024 -0.00019 -0.00004 0.00102 0.00116 -0.00097 -0.00027 -0.00024 0.00045 1.93560 1.94756 1.91861 2.93059 2.86160 1.82551 1.83697 1.82426 3.50621 2.97488 1.82397 2.74497 1.87242 3.29279 1.84504 1.85061 1.87024 1.82548 3.26828 1.83933 1.82504 2.65582 2.69804 2.70193 1.90867 1.84375 1.89087 1.83141 1.63449 1.95563 2.02135 2.00879 1.97426 1.91572 1.73197 1.84427 1.68740 1.93738 1.80207 1.90911 1.93079 1.84721 1.83094 1.90461 1.82977 1.88899 1.94697 1.94541 1.90192 1.90717 1.87283 3.03770 3.14660 3.00921 2.93195 3.14189 3.10194 3.24853 3.15346 3.17539 3.27972 2.88900 3.11202 2.42822 -1.45792 -1.84071 0.55633 -0.36537 -2.27677 1.65739 -0.25401 2.01267 -2.23930 0.01239 2.04360 -1.81366 -0.08373 2.61937 -1.93388 0.60512 2.69734 -1.49265 2.98369 -1.20727 0.88592 0.14120 1.98392 -1.80672 0.03600 -0.07254 -2.01850 -2.15020 2.18703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.002713 0.000955 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.048240e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.2301986271 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) -0.0251387156 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.024268 0.000000 1.030628 1.676836 0.000000 3.060535 2.086423 3.355606 0.000000 5.548180 5.117619 5.998893 4.558278 0.000000 5.243711 4.985674 5.639104 4.779268 0.972097 0.000000 2.584128 2.954093 3.091552 4.253774 4.028418 3.413529 0.000000 1.015184 1.624767 1.658816 3.421634 4.911517 4.492301 1.574726 0.000000 6.359673 5.944963 6.869374 5.407403 0.965368 1.536250 4.667039 5.677870 0.000000 3.159173 3.674130 3.690598 5.136321 4.634924 3.960865 0.965200 2.176148 5.140228 0.000000 2.568225 1.550655 3.126801 0.966001 4.655506 4.824753 3.844050 2.939423 5.444319 4.635991 0.000000 2.847898 1.969902 3.547576 1.559559 3.825646 4.029466 3.387080 2.880340 4.556321 4.157849 0.990877 0.000000 3.654134 3.144007 4.464176 3.195854 2.817737 2.967412 2.865652 3.191917 3.328890 3.435909 2.714200 1.741947 0.000000 3.089605 2.835394 3.887288 3.435041 3.056138 2.884164 1.906507 2.434063 3.626608 2.466543 2.918143 2.093442 0.976374 0.000000 4.278227 3.763333 4.958444 3.470454 1.855303 2.148649 3.168217 3.742088 2.390246 3.788052 3.242983 2.283705 0.979316 1.533207 0.000000 2.544598 3.036130 1.514018 4.217688 6.888533 6.478688 4.206519 3.025917 7.805103 4.786170 4.268185 4.789695 5.780275 5.209638 6.134557 0.000000 3.023874 3.588539 2.065764 4.720212 6.733279 6.216998 4.056390 3.201050 7.633885 4.595851 4.818693 5.192305 5.958857 5.305977 6.201450 0.989645 0.000000 3.025182 3.634395 2.063370 4.977122 7.785332 7.353485 4.826194 3.583988 8.686999 5.276500 4.940349 5.512591 6.512706 5.910909 6.945133 0.966003 1.560256 0.000000 4.258398 4.850656 3.492374 5.856853 6.732321 6.049883 4.284043 4.047675 7.562429 4.693509 6.006628 6.161593 6.553048 5.812141 6.605035 2.718639 1.729682 3.141034 0.000000 4.020271 4.616566 3.452482 5.671432 6.011439 5.264543 3.521485 3.590099 6.794898 3.889446 5.749546 5.754378 5.914871 5.128798 5.929407 3.100628 2.191988 3.630002 0.973326 0.000000 4.817036 5.254775 4.037863 5.934483 6.672316 6.033263 4.799369 4.626214 7.513734 5.310370 6.229859 6.387396 6.820915 6.163482 6.755621 3.172676 2.241595 3.700617 0.965761 1.536728 0.000000 3.448065 3.724263 3.607664 4.571968 3.581478 2.785964 1.452589 2.554908 4.273968 2.035330 4.458955 4.013651 3.519875 2.724430 3.422356 4.309943 3.888819 5.055564 3.633302 2.763690 3.935143 0.000000 3.273705 3.283172 3.243494 3.635350 3.384071 2.826989 2.315633 2.689841 4.264681 3.173070 3.790999 3.508099 3.521069 2.980717 3.325845 3.753631 3.411273 4.647098 3.398328 2.777283 3.445966 1.405381 0.000000 4.695922 4.822040 4.973430 5.335777 2.844393 1.893030 2.381608 3.769731 3.305823 2.695055 5.247830 4.592682 3.628237 3.007373 3.235081 5.708794 5.265551 6.477258 4.810983 3.897871 4.972101 1.427671 2.306119 0.000000 4.054472 4.587154 3.941336 5.663850 4.863863 3.991750 2.382107 3.239024 5.503581 2.570896 5.581131 5.278903 4.907589 4.052663 4.850288 4.260398 3.584773 4.863245 2.801913 1.830679 3.216185 1.429847 2.312181 2.301529 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:-1.0361,1.9088,.8683;-.3826,2.408,.2577;-1.8894,1.6767,.3389;.6476,2.8913,-1.4911;3.3855,-.7402,-1.1847;2.7509,-1.3361,-.7521;.3063,-.2428,1.3647;-.5695,1.0425,1.1182;4.2537,-1.1044,-.9714;.2907,-.5964,2.2627;.7714,3.0591,-.5478;1.5154,2.4684,-.2662;2.5566,1.3281,.54;1.8475,.8032,.9583;2.9523,.7012,-.0998;-3.1378,1.3484,-.4522;-3.2246,.3662,-.5369;-3.9276,1.6431,.0195;-3.2983,-1.3572,-.6646;-2.4784,-1.6744,-.2469;-3.2171,-1.6111,-1.5929;.1909,-1.2708,.3449;.0151,-.6391,-.8981;1.3602,-2.088,.2892;-.9202,-2.1349,.5965; 0.7669849 0.5552778 0.3821686 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= 1.71D-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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072937116447 -860.072937116 1 8.572738681934e+02 -3.638304416860e+03 1.121741295409e+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= 3.51D+01 1.00D+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= 1.85D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.43D-02 1.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 6.33D-05 8.05D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.32D-07 4.23D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D-10 1.87D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.60D-13 3.99D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.837 -0.591 93.471 0.568 -1.429 89.156 90.573 -1.059 87.377 0.067 -1.910 85.481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5239.400S Tue Apr 25 11:09:48 2023 -24.64734 -24.64505 -24.64106 -19.17554 -19.13690 -19.13478 -19.13359 -19.13098 -19.13046 -19.11794 -6.85766 -1.19951 -1.15637 -1.15452 -1.08023 -1.02996 -1.02430 -1.01929 -1.01650 -1.01428 -0.99966 -0.58003 -0.57860 -0.57237 -0.54732 -0.54359 -0.54135 -0.53773 -0.52776 -0.51999 -0.50383 -0.49563 -0.44836 -0.43264 -0.42432 -0.41942 -0.41636 -0.40845 -0.40549 -0.40239 -0.39087 -0.38459 -0.38377 -0.37142 -0.36537 -0.34232 -0.33495 -0.33181 -0.33030 -0.32628 -0.31873 -0.00566 0.01759 0.02585 0.02846 0.06211 0.07070 0.08494 0.09521 0.10124 0.10680 0.12449 0.12884 0.13442 0.14112 0.14806 0.15242 0.15385 0.16045 0.16747 0.17432 0.17868 0.18103 0.18537 0.19413 0.20198 0.21203 0.21711 0.22028 0.23113 0.24288 0.24421 0.24677 0.25202 0.25400 0.25601 0.26292 0.27476 0.27742 0.28439 0.28734 0.28972 0.29424 0.30120 0.30945 0.31465 0.32222 0.32685 0.33430 0.36023 0.36901 0.37094 0.37771 0.38282 0.39287 0.40595 0.44155 0.45962 0.47188 0.47873 0.48294 0.49693 0.51007 0.51422 0.51996 0.52504 0.53147 0.54069 0.55379 0.56499 0.59180 0.59813 0.60921 0.61289 0.62435 0.63245 0.65408 0.66233 0.67849 0.69368 0.77015 0.92990 0.93403 0.94658 0.95534 0.96766 0.98251 0.98483 0.99225 1.00103 1.00573 1.00903 1.01989 1.03158 1.03750 1.06667 1.07248 1.08926 1.09845 1.11732 1.12705 1.13422 1.14162 1.18895 1.20402 1.22723 1.23680 1.25460 1.26074 1.27174 1.30042 1.30650 1.32032 1.33883 1.34749 1.35294 1.35931 1.36750 1.37132 1.37757 1.39022 1.39829 1.41464 1.42944 1.44012 1.45474 1.45902 1.46692 1.47583 1.48808 1.50500 1.53389 1.54257 1.56554 1.58321 1.58879 1.59616 1.62000 1.64293 1.66456 1.66599 1.68501 1.70820 1.72812 1.75151 1.75952 1.78446 1.80711 1.84890 1.89551 1.92711 2.00248 2.01114 2.01583 2.02273 2.03521 2.07075 2.10416 2.11787 2.19418 2.21398 2.24683 2.27770 2.28714 2.30724 2.34727 2.36232 2.37280 2.42117 2.43024 2.48518 2.56536 2.57417 2.63123 2.64977 2.66282 2.68455 2.71248 2.71472 2.73837 2.75352 2.78117 2.79012 2.82866 2.86388 3.07855 3.08984 3.09248 3.11037 3.11250 3.12145 3.12884 3.14606 3.15698 3.16010 3.18587 3.21293 3.21629 3.27321 3.28743 3.30255 3.32001 3.32217 3.33158 3.36743 3.51427 3.51858 3.67212 3.68471 3.69064 3.72473 3.72982 3.78185 3.80366 3.81873 3.82601 3.83225 3.85313 3.86772 3.87422 3.88113 3.89381 3.89897 3.90493 3.91650 3.92293 3.94803 3.95898 3.97001 4.09493 4.22185 4.24356 4.36193 4.64112 4.66149 4.96604 4.98419 4.99789 5.00577 5.04175 5.07491 5.14841 5.31714 5.36635 5.37065 5.39409 5.39606 5.46742 5.55715 5.63093 5.63544 5.65065 5.65221 5.71872 5.74297 5.77629 6.33285 6.34668 6.37783 6.40234 6.44538 6.48385 6.49684 6.58760 6.66433 14.54636 49.86650 49.87659 49.88562 49.90014 49.91871 49.93317 49.97668 66.82719 66.84426 66.85936 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 -0.698361 0.508995 0.543370 0.317262 -0.687342 0.339063 -0.807150 0.482603 0.324246 0.344209 -0.712418 0.419184 -0.754920 0.362612 0.395636 -0.769871 0.456563 0.337589 -0.671110 0.337910 0.313017 0.918412 -0.425236 -0.443939 -0.430326 -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 0.836607 -0.024033 -0.462941 0.024029 0.003328 0.024281 -0.020182 0.918412 -0.425236 -0.443939 -0.430326 0.00000 -1.33240087e+00 6.73695061e-01 3.82103123e-01 9.68371247e+01 -5.90792086e-01 9.34705876e+01 5.67993375e-01 -1.42942244e+00 8.91558647e+01 -10.4051 0.0008 0.0012 0.0016 10.6258 14.5657 21.7657 32.5015 44.9237 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 19.8386 32.0817 44.8116 52.2582 62.1290 73.1523 78.3353 95.3885 121.3239 139.1536 153.8972 173.2541 185.6074 199.2000 220.4708 236.0357 252.3368 257.4955 286.0941 310.1167 316.1606 319.7767 329.4318 360.6855 368.5896 379.9687 409.8892 473.3237 487.9661 492.3864 500.8974 505.2794 521.5046 577.0986 599.3358 632.6454 694.8812 742.1062 789.3169 833.0014 900.5485 923.5897 942.8561 954.0433 992.5622 1013.7357 1144.6638 1332.8564 1603.6653 1610.4776 1623.3691 1627.2297 1667.8143 1716.1826 1754.5485 2503.5760 2657.0838 2883.0769 3283.1894 3306.4649 3521.7812 3591.9129 3658.3881 3680.0933 3817.3204 3817.8179 3822.0663 3827.5632 3835.0596 5.4410 5.7940 5.8664 9.0196 7.7292 5.7716 9.3820 7.4657 7.0144 6.3360 6.5777 7.0900 4.1200 1.2165 6.2160 5.7483 5.1589 1.0991 4.4107 2.1589 1.0878 4.5825 1.1147 1.1317 7.4092 1.1680 1.8847 1.1933 1.4733 3.2588 7.5442 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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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0228;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; 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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0229;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; 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/ CONF80 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 51 799.2301986271 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) -0.0251387156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024268 0.000000 1.030628 1.676836 0.000000 3.060535 2.086423 3.355606 0.000000 5.548180 5.117619 5.998893 4.558278 0.000000 5.243711 4.985674 5.639104 4.779268 0.972097 0.000000 2.584128 2.954093 3.091552 4.253774 4.028418 3.413529 0.000000 1.015184 1.624767 1.658816 3.421634 4.911517 4.492301 1.574726 0.000000 6.359673 5.944963 6.869374 5.407403 0.965368 1.536250 4.667039 5.677870 0.000000 3.159173 3.674130 3.690598 5.136321 4.634924 3.960865 0.965200 2.176148 5.140228 0.000000 2.568225 1.550655 3.126801 0.966001 4.655506 4.824753 3.844050 2.939423 5.444319 4.635991 0.000000 2.847898 1.969902 3.547576 1.559559 3.825646 4.029466 3.387080 2.880340 4.556321 4.157849 0.990877 0.000000 3.654134 3.144007 4.464176 3.195854 2.817737 2.967412 2.865652 3.191917 3.328890 3.435909 2.714200 1.741947 0.000000 3.089605 2.835394 3.887288 3.435041 3.056138 2.884164 1.906507 2.434063 3.626608 2.466543 2.918143 2.093442 0.976374 0.000000 4.278227 3.763333 4.958444 3.470454 1.855303 2.148649 3.168217 3.742088 2.390246 3.788052 3.242983 2.283705 0.979316 1.533207 0.000000 2.544598 3.036130 1.514018 4.217688 6.888533 6.478688 4.206519 3.025917 7.805103 4.786170 4.268185 4.789695 5.780275 5.209638 6.134557 0.000000 3.023874 3.588539 2.065764 4.720212 6.733279 6.216998 4.056390 3.201050 7.633885 4.595851 4.818693 5.192305 5.958857 5.305977 6.201450 0.989645 0.000000 3.025182 3.634395 2.063370 4.977122 7.785332 7.353485 4.826194 3.583988 8.686999 5.276500 4.940349 5.512591 6.512706 5.910909 6.945133 0.966003 1.560256 0.000000 4.258398 4.850656 3.492374 5.856853 6.732321 6.049883 4.284043 4.047675 7.562429 4.693509 6.006628 6.161593 6.553048 5.812141 6.605035 2.718639 1.729682 3.141034 0.000000 4.020271 4.616566 3.452482 5.671432 6.011439 5.264543 3.521485 3.590099 6.794898 3.889446 5.749546 5.754378 5.914871 5.128798 5.929407 3.100628 2.191988 3.630002 0.973326 0.000000 4.817036 5.254775 4.037863 5.934483 6.672316 6.033263 4.799369 4.626214 7.513734 5.310370 6.229859 6.387396 6.820915 6.163482 6.755621 3.172676 2.241595 3.700617 0.965761 1.536728 0.000000 3.448065 3.724263 3.607664 4.571968 3.581478 2.785964 1.452589 2.554908 4.273968 2.035330 4.458955 4.013651 3.519875 2.724430 3.422356 4.309943 3.888819 5.055564 3.633302 2.763690 3.935143 0.000000 3.273705 3.283172 3.243494 3.635350 3.384071 2.826989 2.315633 2.689841 4.264681 3.173070 3.790999 3.508099 3.521069 2.980717 3.325845 3.753631 3.411273 4.647098 3.398328 2.777283 3.445966 1.405381 0.000000 4.695922 4.822040 4.973430 5.335777 2.844393 1.893030 2.381608 3.769731 3.305823 2.695055 5.247830 4.592682 3.628237 3.007373 3.235081 5.708794 5.265551 6.477258 4.810983 3.897871 4.972101 1.427671 2.306119 0.000000 4.054472 4.587154 3.941336 5.663850 4.863863 3.991750 2.382107 3.239024 5.503581 2.570896 5.581131 5.278903 4.907589 4.052663 4.850288 4.260398 3.584773 4.863245 2.801913 1.830679 3.216185 1.429847 2.312181 2.301529 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:-1.0361,1.9088,.8683;-.3826,2.408,.2577;-1.8894,1.6767,.3389;.6476,2.8913,-1.4911;3.3855,-.7402,-1.1847;2.7509,-1.3361,-.7521;.3063,-.2428,1.3647;-.5695,1.0425,1.1182;4.2537,-1.1044,-.9714;.2907,-.5964,2.2627;.7714,3.0591,-.5478;1.5154,2.4684,-.2662;2.5566,1.3281,.54;1.8475,.8032,.9583;2.9523,.7012,-.0998;-3.1378,1.3484,-.4522;-3.2246,.3662,-.5369;-3.9276,1.6431,.0195;-3.2983,-1.3572,-.6646;-2.4784,-1.6744,-.2469;-3.2171,-1.6111,-1.5929;.1909,-1.2708,.3449;.0151,-.6391,-.8981;1.3602,-2.088,.2892;-.9202,-2.1349,.5965; 0.7669849 0.5552778 0.3821686 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= 1.71D-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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072937116450 -860.072937116404 0.000000000046 -860.072937116 2 8.572738552696e+02 -3.638304395752e+03 1.121741287225e+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. PT130.900S Tue Apr 25 11:10:05 2023 -24.64733 -24.64505 -24.64106 -19.17554 -19.13690 -19.13478 -19.13359 -19.13098 -19.13046 -19.11794 -6.85766 -1.19951 -1.15637 -1.15452 -1.08023 -1.02996 -1.02430 -1.01929 -1.01650 -1.01428 -0.99966 -0.58003 -0.57860 -0.57237 -0.54732 -0.54359 -0.54135 -0.53773 -0.52776 -0.51999 -0.50383 -0.49563 -0.44836 -0.43264 -0.42432 -0.41942 -0.41636 -0.40845 -0.40549 -0.40239 -0.39087 -0.38459 -0.38377 -0.37142 -0.36537 -0.34232 -0.33494 -0.33181 -0.33030 -0.32628 -0.31873 -0.00566 0.01759 0.02585 0.02846 0.06211 0.07070 0.08494 0.09521 0.10124 0.10680 0.12449 0.12884 0.13442 0.14112 0.14806 0.15242 0.15385 0.16045 0.16747 0.17432 0.17868 0.18103 0.18537 0.19413 0.20198 0.21203 0.21711 0.22028 0.23113 0.24288 0.24421 0.24677 0.25202 0.25400 0.25601 0.26292 0.27476 0.27742 0.28439 0.28734 0.28972 0.29424 0.30120 0.30945 0.31465 0.32222 0.32685 0.33430 0.36023 0.36901 0.37094 0.37771 0.38282 0.39287 0.40595 0.44155 0.45962 0.47188 0.47873 0.48294 0.49693 0.51007 0.51422 0.51996 0.52504 0.53147 0.54069 0.55379 0.56499 0.59180 0.59813 0.60921 0.61289 0.62435 0.63245 0.65408 0.66233 0.67849 0.69368 0.77015 0.92990 0.93403 0.94658 0.95534 0.96766 0.98251 0.98483 0.99225 1.00103 1.00573 1.00903 1.01989 1.03158 1.03750 1.06667 1.07248 1.08926 1.09845 1.11732 1.12705 1.13422 1.14162 1.18895 1.20402 1.22723 1.23680 1.25460 1.26074 1.27174 1.30042 1.30650 1.32032 1.33883 1.34749 1.35294 1.35931 1.36750 1.37132 1.37757 1.39022 1.39829 1.41464 1.42944 1.44012 1.45474 1.45902 1.46692 1.47583 1.48808 1.50500 1.53389 1.54257 1.56554 1.58321 1.58879 1.59616 1.62000 1.64293 1.66456 1.66599 1.68501 1.70820 1.72812 1.75151 1.75952 1.78446 1.80711 1.84890 1.89551 1.92711 2.00248 2.01114 2.01583 2.02273 2.03521 2.07075 2.10416 2.11787 2.19418 2.21398 2.24683 2.27770 2.28714 2.30724 2.34727 2.36232 2.37280 2.42117 2.43024 2.48518 2.56536 2.57417 2.63123 2.64977 2.66282 2.68455 2.71248 2.71472 2.73837 2.75352 2.78117 2.79012 2.82866 2.86388 3.07855 3.08984 3.09248 3.11037 3.11250 3.12145 3.12884 3.14606 3.15698 3.16010 3.18587 3.21293 3.21629 3.27321 3.28743 3.30255 3.32001 3.32217 3.33158 3.36743 3.51427 3.51858 3.67212 3.68471 3.69064 3.72473 3.72982 3.78185 3.80366 3.81873 3.82601 3.83225 3.85313 3.86772 3.87422 3.88113 3.89381 3.89897 3.90493 3.91650 3.92293 3.94803 3.95898 3.97001 4.09493 4.22185 4.24356 4.36194 4.64112 4.66149 4.96604 4.98419 4.99789 5.00577 5.04175 5.07491 5.14841 5.31714 5.36635 5.37065 5.39409 5.39606 5.46742 5.55715 5.63093 5.63544 5.65065 5.65221 5.71872 5.74297 5.77629 6.33285 6.34668 6.37783 6.40234 6.44538 6.48385 6.49684 6.58760 6.66433 14.54636 49.86650 49.87659 49.88562 49.90014 49.91871 49.93317 49.97668 66.82719 66.84426 66.85936 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 -0.698361 0.508995 0.543370 0.317262 -0.687342 0.339063 -0.807150 0.482603 0.324246 0.344209 -0.712417 0.419184 -0.754921 0.362612 0.395636 -0.769870 0.456563 0.337589 -0.671111 0.337911 0.313018 0.918412 -0.425236 -0.443939 -0.430325 -0.00000 -3.3866 1.7124 0.9712 3.9172 -57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415 9.6705 -14.2576 4.5870 -13.5995 0.8257 -1.2415 1.4399 -18.5099 11.6283 -16.6015 -9.5581 -10.8321 -17.5671 -5.7376 -22.9262 -21.5023 -1414.1074 -1383.7454 -268.8241 -304.2176 -53.2739 -73.6489 -3.1610 45.6435 -29.7901 -485.3354 -369.9489 -223.9013 44.7254 -9.5040 32.8892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF80water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729371 RMSD=6.429e-09 Dipole=-0.0325487,1.540495,-0.0311782 Quadrupole=-4.2100675,10.6528281,-6.4427606,0.7426212,-9.6353291,-3.3988803 PG=C01 [X(B1F3H14O7)] 0 0.5109690318 1.9341899798 1.1281165997 0 1.3909311304 1.4588953018 1.3492201217 0 0.6038005999 2.423074689 0.2255820002 0 3.1425729832 0.3757486777 1.0149992057 0 0.9088165053 -3.5623779907 0.4864288118 0 0.095505264 -3.1917613623 0.1041464837 0 -1.0841275124 -0.0834605155 0.8781702392 0 -0.1790278318 1.1970178385 1.0228497828 0 0.6459276515 -4.4178891778 0.8482637098 0 -1.9737928348 -0.0132381386 1.245831127 0 2.5926674263 0.5799096494 1.7825142525 0 2.1085784671 -0.2580192924 1.9955190717 0 0.9221748453 -1.4745817185 2.3786675267 0 0.1552955193 -1.0111206268 1.9908458372 0 1.0255112031 -2.2592079208 1.8018291374 0 0.7591020616 3.1395258312 -1.0991181661 0 0.1462191374 2.7376523953 -1.7641518244 0 0.4921378368 4.0645041646 -1.0197042901 0 -0.9319672857 1.9706994614 -2.878197908 0 -1.3186471722 1.228364671 -2.3814262938 0 -0.4186196091 1.5558064782 -3.5832025832 0 -1.0560564379 -0.7120356314 -0.4310734571 0 0.2401714409 -0.57532953 -0.956619968 0 -1.3816179293 -2.0999335275 -0.3536538527 0 -1.9936388829 -0.1044103081 -1.3233707612 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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0229;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; 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/ CONF80 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 51 799.2301986271 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) -0.0251387156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024268 0.000000 1.030628 1.676836 0.000000 3.060535 2.086423 3.355606 0.000000 5.548180 5.117619 5.998893 4.558278 0.000000 5.243711 4.985674 5.639104 4.779268 0.972097 0.000000 2.584128 2.954093 3.091552 4.253774 4.028418 3.413529 0.000000 1.015184 1.624767 1.658816 3.421634 4.911517 4.492301 1.574726 0.000000 6.359673 5.944963 6.869374 5.407403 0.965368 1.536250 4.667039 5.677870 0.000000 3.159173 3.674130 3.690598 5.136321 4.634924 3.960865 0.965200 2.176148 5.140228 0.000000 2.568225 1.550655 3.126801 0.966001 4.655506 4.824753 3.844050 2.939423 5.444319 4.635991 0.000000 2.847898 1.969902 3.547576 1.559559 3.825646 4.029466 3.387080 2.880340 4.556321 4.157849 0.990877 0.000000 3.654134 3.144007 4.464176 3.195854 2.817737 2.967412 2.865652 3.191917 3.328890 3.435909 2.714200 1.741947 0.000000 3.089605 2.835394 3.887288 3.435041 3.056138 2.884164 1.906507 2.434063 3.626608 2.466543 2.918143 2.093442 0.976374 0.000000 4.278227 3.763333 4.958444 3.470454 1.855303 2.148649 3.168217 3.742088 2.390246 3.788052 3.242983 2.283705 0.979316 1.533207 0.000000 2.544598 3.036130 1.514018 4.217688 6.888533 6.478688 4.206519 3.025917 7.805103 4.786170 4.268185 4.789695 5.780275 5.209638 6.134557 0.000000 3.023874 3.588539 2.065764 4.720212 6.733279 6.216998 4.056390 3.201050 7.633885 4.595851 4.818693 5.192305 5.958857 5.305977 6.201450 0.989645 0.000000 3.025182 3.634395 2.063370 4.977122 7.785332 7.353485 4.826194 3.583988 8.686999 5.276500 4.940349 5.512591 6.512706 5.910909 6.945133 0.966003 1.560256 0.000000 4.258398 4.850656 3.492374 5.856853 6.732321 6.049883 4.284043 4.047675 7.562429 4.693509 6.006628 6.161593 6.553048 5.812141 6.605035 2.718639 1.729682 3.141034 0.000000 4.020271 4.616566 3.452482 5.671432 6.011439 5.264543 3.521485 3.590099 6.794898 3.889446 5.749546 5.754378 5.914871 5.128798 5.929407 3.100628 2.191988 3.630002 0.973326 0.000000 4.817036 5.254775 4.037863 5.934483 6.672316 6.033263 4.799369 4.626214 7.513734 5.310370 6.229859 6.387396 6.820915 6.163482 6.755621 3.172676 2.241595 3.700617 0.965761 1.536728 0.000000 3.448065 3.724263 3.607664 4.571968 3.581478 2.785964 1.452589 2.554908 4.273968 2.035330 4.458955 4.013651 3.519875 2.724430 3.422356 4.309943 3.888819 5.055564 3.633302 2.763690 3.935143 0.000000 3.273705 3.283172 3.243494 3.635350 3.384071 2.826989 2.315633 2.689841 4.264681 3.173070 3.790999 3.508099 3.521069 2.980717 3.325845 3.753631 3.411273 4.647098 3.398328 2.777283 3.445966 1.405381 0.000000 4.695922 4.822040 4.973430 5.335777 2.844393 1.893030 2.381608 3.769731 3.305823 2.695055 5.247830 4.592682 3.628237 3.007373 3.235081 5.708794 5.265551 6.477258 4.810983 3.897871 4.972101 1.427671 2.306119 0.000000 4.054472 4.587154 3.941336 5.663850 4.863863 3.991750 2.382107 3.239024 5.503581 2.570896 5.581131 5.278903 4.907589 4.052663 4.850288 4.260398 3.584773 4.863245 2.801913 1.830679 3.216185 1.429847 2.312181 2.301529 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:-1.0361,1.9088,.8683;-.3826,2.408,.2577;-1.8894,1.6767,.3389;.6476,2.8913,-1.4911;3.3855,-.7402,-1.1847;2.7509,-1.3361,-.7521;.3063,-.2428,1.3647;-.5695,1.0425,1.1182;4.2537,-1.1044,-.9714;.2907,-.5964,2.2627;.7714,3.0591,-.5478;1.5154,2.4684,-.2662;2.5566,1.3281,.54;1.8475,.8032,.9583;2.9523,.7012,-.0998;-3.1378,1.3484,-.4522;-3.2246,.3662,-.5369;-3.9276,1.6431,.0195;-3.2983,-1.3572,-.6646;-2.4784,-1.6744,-.2469;-3.2171,-1.6111,-1.5929;.1909,-1.2708,.3449;.0151,-.6391,-.8981;1.3602,-2.088,.2892;-.9202,-2.1349,.5965; 0.7669849 0.5552778 0.3821686 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= 1.71D-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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072937116450 -860.072937116404 0.000000000046 -860.072937116 2 8.572738552696e+02 -3.638304395752e+03 1.121741287225e+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 7.7206 160.59 0.0372 0.000 51 52 0.66955 51 53 0.17737 -859.789208645 2 Singlet-A 7.8892 157.16 0.0426 0.000 49 52 0.22781 50 52 0.62016 50 53 0.18175 3 Singlet-A 7.9389 156.17 0.0458 0.000 48 52 0.10765 49 52 0.62178 50 52 -0.18646 50 53 -0.15929 50 55 0.10262 4 Singlet-A 8.0151 154.69 0.0736 0.000 48 52 0.62421 48 53 -0.27500 49 52 -0.10730 5 Singlet-A 8.1804 151.56 0.0672 0.000 46 53 -0.10968 47 52 0.65855 47 54 0.14471 6 Singlet-A 8.3617 148.28 0.0392 0.000 46 52 0.64230 46 53 -0.11509 46 54 0.12293 47 53 -0.16475 7 Singlet-A 8.5113 145.67 0.0110 0.000 51 52 -0.19033 51 53 0.63960 51 54 0.11970 8 Singlet-A 8.6358 143.57 0.0186 0.000 49 52 0.11963 49 53 -0.10312 50 52 -0.25393 50 53 0.57998 50 55 -0.14921 51 53 0.14461 9 Singlet-A 8.7106 142.34 0.0181 0.000 51 53 -0.13350 51 54 0.67123 10 Singlet-A 8.7648 141.46 0.0231 0.000 48 52 0.28691 48 53 0.45783 48 55 0.13035 49 53 -0.39167 11 Singlet-A 8.7834 141.16 0.0108 0.000 48 53 0.37738 49 52 -0.11753 49 53 0.45632 49 54 -0.10071 50 53 0.16678 50 55 0.12322 51 55 -0.17167 12 Singlet-A 8.8074 140.77 0.0067 0.000 49 53 0.16518 51 55 0.66573 13 Singlet-A 8.8449 140.18 0.0048 0.000 48 54 0.10288 49 53 0.20790 49 54 0.40540 49 55 -0.29405 50 54 0.35376 50 55 -0.14682 14 Singlet-A 8.9106 139.14 0.0485 0.000 45 52 0.62831 47 53 -0.18378 50 54 0.10424 15 Singlet-A 8.9426 138.64 0.0012 0.000 45 52 -0.10300 47 54 -0.10502 49 55 0.35890 50 54 0.43694 50 55 0.32304 16 Singlet-A 8.9765 138.12 0.0070 0.000 45 52 0.23408 46 52 0.20270 46 53 0.15123 47 53 0.57681 17 Singlet-A 8.9970 137.81 0.0018 0.000 47 53 0.10008 49 54 0.47899 50 54 -0.36395 50 55 0.29171 18 Singlet-A 9.0451 137.07 0.0057 0.000 44 52 -0.17783 47 54 0.26758 49 54 -0.19488 49 55 -0.34776 50 53 0.13339 50 55 0.40012 19 Singlet-A 9.0599 136.85 0.0291 0.000 44 52 -0.11435 46 53 -0.16448 46 54 -0.11706 47 52 -0.14512 47 54 0.48270 49 55 0.29172 50 55 -0.18464 20 Singlet-A 9.0880 136.43 0.0022 0.000 44 52 0.63715 47 54 0.14736 48 54 0.17875 50 55 0.10044 PT4125.899S Tue Apr 25 11:18:46 2023 -24.64733 -24.64505 -24.64106 -19.17554 -19.13690 -19.13478 -19.13359 -19.13098 -19.13046 -19.11794 -6.85766 -1.19951 -1.15637 -1.15452 -1.08023 -1.02996 -1.02430 -1.01929 -1.01650 -1.01428 -0.99966 -0.58003 -0.57860 -0.57237 -0.54732 -0.54359 -0.54135 -0.53773 -0.52776 -0.51999 -0.50383 -0.49563 -0.44836 -0.43264 -0.42432 -0.41942 -0.41636 -0.40845 -0.40549 -0.40239 -0.39087 -0.38459 -0.38377 -0.37142 -0.36537 -0.34232 -0.33494 -0.33181 -0.33030 -0.32628 -0.31873 -0.00566 0.01759 0.02585 0.02846 0.06211 0.07070 0.08494 0.09521 0.10124 0.10680 0.12449 0.12884 0.13442 0.14112 0.14806 0.15242 0.15385 0.16045 0.16747 0.17432 0.17868 0.18103 0.18537 0.19413 0.20198 0.21203 0.21711 0.22028 0.23113 0.24288 0.24421 0.24677 0.25202 0.25400 0.25601 0.26292 0.27476 0.27742 0.28439 0.28734 0.28972 0.29424 0.30120 0.30945 0.31465 0.32222 0.32685 0.33430 0.36023 0.36901 0.37094 0.37771 0.38282 0.39287 0.40595 0.44155 0.45962 0.47188 0.47873 0.48294 0.49693 0.51007 0.51422 0.51996 0.52504 0.53147 0.54069 0.55379 0.56499 0.59180 0.59813 0.60921 0.61289 0.62435 0.63245 0.65408 0.66233 0.67849 0.69368 0.77015 0.92990 0.93403 0.94658 0.95534 0.96766 0.98251 0.98483 0.99225 1.00103 1.00573 1.00903 1.01989 1.03158 1.03750 1.06667 1.07248 1.08926 1.09845 1.11732 1.12705 1.13422 1.14162 1.18895 1.20402 1.22723 1.23680 1.25460 1.26074 1.27174 1.30042 1.30650 1.32032 1.33883 1.34749 1.35294 1.35931 1.36750 1.37132 1.37757 1.39022 1.39829 1.41464 1.42944 1.44012 1.45474 1.45902 1.46692 1.47583 1.48808 1.50500 1.53389 1.54257 1.56554 1.58321 1.58879 1.59616 1.62000 1.64293 1.66456 1.66599 1.68501 1.70820 1.72812 1.75151 1.75952 1.78446 1.80711 1.84890 1.89551 1.92711 2.00248 2.01114 2.01583 2.02273 2.03521 2.07075 2.10416 2.11787 2.19418 2.21398 2.24683 2.27770 2.28714 2.30724 2.34727 2.36232 2.37280 2.42117 2.43024 2.48518 2.56536 2.57417 2.63123 2.64977 2.66282 2.68455 2.71248 2.71472 2.73837 2.75352 2.78117 2.79012 2.82866 2.86388 3.07855 3.08984 3.09248 3.11037 3.11250 3.12145 3.12884 3.14606 3.15698 3.16010 3.18587 3.21293 3.21629 3.27321 3.28743 3.30255 3.32001 3.32217 3.33158 3.36743 3.51427 3.51858 3.67212 3.68471 3.69064 3.72473 3.72982 3.78185 3.80366 3.81873 3.82601 3.83225 3.85313 3.86772 3.87422 3.88113 3.89381 3.89897 3.90493 3.91650 3.92293 3.94803 3.95898 3.97001 4.09493 4.22185 4.24356 4.36194 4.64112 4.66149 4.96604 4.98419 4.99789 5.00577 5.04175 5.07491 5.14841 5.31714 5.36635 5.37065 5.39409 5.39606 5.46742 5.55715 5.63093 5.63544 5.65065 5.65221 5.71872 5.74297 5.77629 6.33285 6.34668 6.37783 6.40234 6.44538 6.48385 6.49684 6.58760 6.66433 14.54636 49.86650 49.87659 49.88562 49.90014 49.91871 49.93317 49.97668 66.82719 66.84426 66.85936 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 -0.698361 0.508995 0.543370 0.317262 -0.687342 0.339063 -0.807150 0.482603 0.324246 0.344209 -0.712417 0.419184 -0.754921 0.362612 0.395636 -0.769870 0.456563 0.337589 -0.671111 0.337911 0.313018 0.918412 -0.425236 -0.443939 -0.430325 -0.00000 -3.3866 1.7124 0.9712 3.9172 -57.2065 -81.1346 -62.2900 -13.5995 0.8257 -1.2415 9.6705 -14.2576 4.5870 -13.5995 0.8257 -1.2415 1.4399 -18.5099 11.6283 -16.6015 -9.5581 -10.8321 -17.5671 -5.7376 -22.9262 -21.5023 -1414.1074 -1383.7454 -268.8241 -304.2176 -53.2739 -73.6489 -3.1610 45.6435 -29.7901 -485.3354 -369.9489 -223.9013 44.7254 -9.5040 32.8892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729371 RMSD=6.429e-09 PG=C01 [X(B1F3H14O7)] 0 0.5109690318 1.9341899798 1.1281165997 0 1.3909311304 1.4588953018 1.3492201217 0 0.6038005999 2.423074689 0.2255820002 0 3.1425729832 0.3757486777 1.0149992057 0 0.9088165053 -3.5623779907 0.4864288118 0 0.095505264 -3.1917613623 0.1041464837 0 -1.0841275124 -0.0834605155 0.8781702392 0 -0.1790278318 1.1970178385 1.0228497828 0 0.6459276515 -4.4178891778 0.8482637098 0 -1.9737928348 -0.0132381386 1.245831127 0 2.5926674263 0.5799096494 1.7825142525 0 2.1085784671 -0.2580192924 1.9955190717 0 0.9221748453 -1.4745817185 2.3786675267 0 0.1552955193 -1.0111206268 1.9908458372 0 1.0255112031 -2.2592079208 1.8018291374 0 0.7591020616 3.1395258312 -1.0991181661 0 0.1462191374 2.7376523953 -1.7641518244 0 0.4921378368 4.0645041646 -1.0197042901 0 -0.9319672857 1.9706994614 -2.878197908 0 -1.3186471722 1.228364671 -2.3814262938 0 -0.4186196091 1.5558064782 -3.5832025832 0 -1.0560564379 -0.7120356314 -0.4310734571 0 0.2401714409 -0.57532953 -0.956619968 0 -1.3816179293 -2.0999335275 -0.3536538527 0 -1.9936388829 -0.1044103081 -1.3233707612 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:.511,1.9342,1.1281;1.3909,1.4589,1.3492;.6038,2.4231,.2256;3.1426,.3757,1.015;.9088,-3.5624,.4864;.0955,-3.1918,.1041;-1.0841,-.0835,.8782;-.179,1.197,1.0229;.6459,-4.4179,.8483;-1.9738,-.0132,1.2458;2.5927,.5799,1.7825;2.1086,-.258,1.9955;.9222,-1.4746,2.3787;.1553,-1.0111,1.9908;1.0255,-2.2592,1.8018;.7591,3.1395,-1.0991;.1462,2.7377,-1.7642;.4921,4.0645,-1.0197;-.932,1.9707,-2.8782;-1.3186,1.2284,-2.3814;-.4186,1.5558,-3.5832;-1.0561,-.712,-.4311;.2402,-.5753,-.9566;-1.3816,-2.0999,-.3537;-1.9936,-.1044,-1.3234; 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/ CONF80 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 51 799.2301986271 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) -0.0251387156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024268 0.000000 1.030628 1.676836 0.000000 3.060535 2.086423 3.355606 0.000000 5.548180 5.117619 5.998893 4.558278 0.000000 5.243711 4.985674 5.639104 4.779268 0.972097 0.000000 2.584128 2.954093 3.091552 4.253774 4.028418 3.413529 0.000000 1.015184 1.624767 1.658816 3.421634 4.911517 4.492301 1.574726 0.000000 6.359673 5.944963 6.869374 5.407403 0.965368 1.536250 4.667039 5.677870 0.000000 3.159173 3.674130 3.690598 5.136321 4.634924 3.960865 0.965200 2.176148 5.140228 0.000000 2.568225 1.550655 3.126801 0.966001 4.655506 4.824753 3.844050 2.939423 5.444319 4.635991 0.000000 2.847898 1.969902 3.547576 1.559559 3.825646 4.029466 3.387080 2.880340 4.556321 4.157849 0.990877 0.000000 3.654134 3.144007 4.464176 3.195854 2.817737 2.967412 2.865652 3.191917 3.328890 3.435909 2.714200 1.741947 0.000000 3.089605 2.835394 3.887288 3.435041 3.056138 2.884164 1.906507 2.434063 3.626608 2.466543 2.918143 2.093442 0.976374 0.000000 4.278227 3.763333 4.958444 3.470454 1.855303 2.148649 3.168217 3.742088 2.390246 3.788052 3.242983 2.283705 0.979316 1.533207 0.000000 2.544598 3.036130 1.514018 4.217688 6.888533 6.478688 4.206519 3.025917 7.805103 4.786170 4.268185 4.789695 5.780275 5.209638 6.134557 0.000000 3.023874 3.588539 2.065764 4.720212 6.733279 6.216998 4.056390 3.201050 7.633885 4.595851 4.818693 5.192305 5.958857 5.305977 6.201450 0.989645 0.000000 3.025182 3.634395 2.063370 4.977122 7.785332 7.353485 4.826194 3.583988 8.686999 5.276500 4.940349 5.512591 6.512706 5.910909 6.945133 0.966003 1.560256 0.000000 4.258398 4.850656 3.492374 5.856853 6.732321 6.049883 4.284043 4.047675 7.562429 4.693509 6.006628 6.161593 6.553048 5.812141 6.605035 2.718639 1.729682 3.141034 0.000000 4.020271 4.616566 3.452482 5.671432 6.011439 5.264543 3.521485 3.590099 6.794898 3.889446 5.749546 5.754378 5.914871 5.128798 5.929407 3.100628 2.191988 3.630002 0.973326 0.000000 4.817036 5.254775 4.037863 5.934483 6.672316 6.033263 4.799369 4.626214 7.513734 5.310370 6.229859 6.387396 6.820915 6.163482 6.755621 3.172676 2.241595 3.700617 0.965761 1.536728 0.000000 3.448065 3.724263 3.607664 4.571968 3.581478 2.785964 1.452589 2.554908 4.273968 2.035330 4.458955 4.013651 3.519875 2.724430 3.422356 4.309943 3.888819 5.055564 3.633302 2.763690 3.935143 0.000000 3.273705 3.283172 3.243494 3.635350 3.384071 2.826989 2.315633 2.689841 4.264681 3.173070 3.790999 3.508099 3.521069 2.980717 3.325845 3.753631 3.411273 4.647098 3.398328 2.777283 3.445966 1.405381 0.000000 4.695922 4.822040 4.973430 5.335777 2.844393 1.893030 2.381608 3.769731 3.305823 2.695055 5.247830 4.592682 3.628237 3.007373 3.235081 5.708794 5.265551 6.477258 4.810983 3.897871 4.972101 1.427671 2.306119 0.000000 4.054472 4.587154 3.941336 5.663850 4.863863 3.991750 2.382107 3.239024 5.503581 2.570896 5.581131 5.278903 4.907589 4.052663 4.850288 4.260398 3.584773 4.863245 2.801913 1.830679 3.216185 1.429847 2.312181 2.301529 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:-1.0361,1.9088,.8683;-.3826,2.408,.2577;-1.8894,1.6767,.3389;.6476,2.8913,-1.4911;3.3855,-.7402,-1.1847;2.7509,-1.3361,-.7521;.3063,-.2428,1.3647;-.5695,1.0425,1.1182;4.2537,-1.1044,-.9714;.2907,-.5964,2.2627;.7714,3.0591,-.5478;1.5154,2.4684,-.2662;2.5566,1.3281,.54;1.8475,.8032,.9583;2.9523,.7012,-.0998;-3.1378,1.3484,-.4522;-3.2246,.3662,-.5369;-3.9276,1.6431,.0195;-3.2983,-1.3572,-.6646;-2.4784,-1.6744,-.2469;-3.2171,-1.6111,-1.5929;.1909,-1.2708,.3449;.0151,-.6391,-.8981;1.3602,-2.088,.2892;-.9202,-2.1349,.5965; 0.7669849 0.5552778 0.3821686 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= 6.11D-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= 621 614 615 615 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078326070210 -860.113436069349 -0.035109999139 -860.113597707227 -0.000161637877 -860.113755547352 -0.000157840126 -860.113764258577 -0.000008711225 -860.113765150681 -0.000000892104 -860.113765173612 -0.000000022931 -860.113765183380 -0.000000009768 -860.113765183422 -0.000000000042 -860.113765183454 -0.000000000032 -860.113765183 10 8.571584181901e+02 -3.638579940296e+03 1.122091440781e+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. PT1825.700S Tue Apr 25 11:22:35 2023 -24.64545 -24.64321 -24.63892 -19.17494 -19.13666 -19.13455 -19.13321 -19.13011 -19.12902 -19.11774 -6.84746 -1.19568 -1.15341 -1.15137 -1.07915 -1.02884 -1.02314 -1.01791 -1.01454 -1.01288 -0.99836 -0.57872 -0.57538 -0.57115 -0.54527 -0.54242 -0.54013 -0.53635 -0.52597 -0.51799 -0.50096 -0.49266 -0.44750 -0.43189 -0.42336 -0.41929 -0.41533 -0.40817 -0.40532 -0.40200 -0.39057 -0.38410 -0.38306 -0.37056 -0.36431 -0.34250 -0.33503 -0.33192 -0.32992 -0.32638 -0.31887 -0.00607 0.01697 0.02527 0.02742 0.06003 0.06855 0.08227 0.09225 0.09897 0.10506 0.12220 0.12750 0.13247 0.13855 0.14572 0.14967 0.15089 0.15677 0.16492 0.17239 0.17663 0.17764 0.18365 0.19140 0.19934 0.20578 0.21244 0.21665 0.22493 0.23322 0.23699 0.24086 0.24322 0.24652 0.25259 0.25698 0.26283 0.27131 0.27554 0.27996 0.28061 0.28434 0.29252 0.29876 0.30348 0.30913 0.31508 0.31718 0.34827 0.36021 0.36184 0.36671 0.37387 0.38078 0.39255 0.40895 0.42167 0.42497 0.44660 0.45441 0.46009 0.47453 0.48352 0.48431 0.49383 0.50642 0.50898 0.51573 0.52341 0.53726 0.54253 0.54990 0.56176 0.56842 0.57647 0.57739 0.58547 0.60214 0.60717 0.61014 0.63603 0.64857 0.65238 0.65910 0.66243 0.67689 0.68198 0.70136 0.71836 0.72827 0.73866 0.75819 0.76378 0.77094 0.78118 0.80488 0.81052 0.81267 0.81685 0.82795 0.84456 0.84909 0.85490 0.85743 0.87454 0.89657 0.90450 0.91249 0.92033 0.92356 0.93947 0.95711 0.96332 0.97783 0.97926 0.98089 0.99493 1.00869 1.02278 1.02536 1.03581 1.03967 1.04118 1.04570 1.05927 1.06806 1.07796 1.08411 1.08782 1.10391 1.10840 1.11745 1.12057 1.13113 1.13836 1.15223 1.15652 1.16632 1.17035 1.18365 1.18634 1.20886 1.21817 1.22283 1.22995 1.24216 1.24879 1.25719 1.27072 1.27801 1.29421 1.29549 1.30609 1.31077 1.32461 1.33426 1.35106 1.35876 1.37310 1.37657 1.38685 1.39969 1.40848 1.42213 1.42881 1.43684 1.44434 1.45450 1.46111 1.47709 1.48805 1.50272 1.50777 1.51323 1.52659 1.53660 1.55030 1.56250 1.56654 1.57553 1.59193 1.61284 1.61702 1.62429 1.64533 1.64970 1.65933 1.68174 1.69281 1.69929 1.71315 1.71352 1.73772 1.75962 1.76904 1.78404 1.81213 1.82350 1.85642 1.86228 1.90015 1.90658 1.94411 1.95774 1.97441 2.01161 2.02304 2.04451 2.08734 2.13814 2.15580 2.19652 2.22851 2.23609 2.24279 2.25799 2.27712 2.30813 2.31827 2.35388 2.38818 2.45135 2.52021 2.57425 2.59830 2.69685 2.70348 2.71022 2.73692 2.75254 2.77113 2.77252 2.78542 2.80274 2.80784 2.82200 2.84520 2.86091 2.87203 2.92095 2.94360 2.97475 3.02344 3.05724 3.12118 3.14835 3.15734 3.17683 3.20376 3.20715 3.23263 3.25691 3.26396 3.27688 3.29242 3.30619 3.31320 3.35027 3.35901 3.36757 3.37563 3.39700 3.41495 3.43665 3.44541 3.44865 3.45949 3.47979 3.48369 3.48942 3.50648 3.52570 3.53614 3.55371 3.57666 3.58543 3.59821 3.63703 3.65644 3.73277 3.76297 3.78330 3.81231 3.83709 3.89552 3.95022 3.99398 4.01016 4.02701 4.03071 4.03625 4.05390 4.09441 4.10495 4.13185 4.14924 4.16244 4.18224 4.21671 4.22869 4.24409 4.27339 4.28544 4.30253 4.31583 4.35737 4.36178 4.39064 4.43000 4.61243 4.62706 4.63569 4.64181 4.65378 4.66682 4.67703 4.69547 4.70325 4.72211 4.72714 4.74188 4.76073 4.76916 4.78601 4.80187 4.85133 4.86340 4.87613 4.87728 4.89928 4.90203 4.91548 4.92666 4.94447 4.94827 4.97688 5.00370 5.01223 5.02774 5.03333 5.04107 5.06061 5.08034 5.09392 5.11790 5.13529 5.15121 5.15496 5.16968 5.17727 5.18431 5.19494 5.22676 5.25014 5.27369 5.28401 5.29090 5.29314 5.30962 5.32242 5.33971 5.34550 5.38210 5.39043 5.39775 5.40100 5.42383 5.43634 5.44639 5.45389 5.46945 5.48384 5.50167 5.52943 5.53221 5.54688 5.56750 5.59050 5.59116 5.59859 5.60788 5.62082 5.63238 5.64864 5.65773 5.68865 5.70019 5.72418 5.74757 5.75953 5.79017 5.80903 5.84009 5.87428 5.89586 5.92613 5.94865 5.96966 6.10958 6.43644 6.47800 6.51142 6.52037 6.53093 6.60021 6.64922 6.65578 6.65660 6.68435 6.70558 6.72859 6.73334 6.73614 6.75562 6.79545 6.82887 6.86634 6.87058 6.92444 6.94837 6.95518 6.95726 6.98090 6.98309 7.00064 7.02866 7.03671 7.04057 7.05895 7.08417 7.10628 7.11745 7.15039 7.16342 7.24792 7.34497 7.36568 7.39732 7.43102 7.44954 7.65662 8.05484 8.07227 14.35123 14.37146 14.37578 14.38475 14.38955 14.39257 14.40201 14.40573 14.41094 14.42055 14.42459 14.43170 14.44283 14.45032 14.45650 14.46473 14.47330 14.48688 14.51312 14.53036 14.59435 14.65942 14.66917 14.67327 14.68550 14.68877 14.69194 14.84396 14.90116 14.98545 15.03996 15.04273 15.07527 15.07876 15.09044 16.02392 19.33946 19.35832 19.36280 19.37378 19.39476 19.41314 19.41476 19.43492 19.46511 19.47884 19.48630 19.55990 19.58099 19.61823 19.62951 49.99498 49.99872 50.01802 50.02944 50.05196 50.05662 50.18380 66.99437 67.05684 67.07027 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 -0.942755 0.647494 0.664843 0.282728 -0.704545 0.380364 -1.056539 0.630209 0.292215 0.320694 -0.819498 0.519298 -0.840389 0.405040 0.420227 -0.852668 0.534645 0.313509 -0.706756 0.382467 0.286684 1.242117 -0.457581 -0.477353 -0.464450 -0.00000 -3.4293 2.0174 0.9774 4.0970 -56.5366 -79.8069 -61.8420 -13.1074 0.7162 -1.2676 9.5252 -13.7451 4.2198 -13.1074 0.7162 -1.2676 -0.4536 -14.6649 11.2393 -16.6468 -7.9787 -11.2071 -17.0259 -5.3217 -21.7980 -20.8487 -1400.5989 -1363.2824 -267.0836 -293.3083 -53.8733 -71.3244 -3.6469 44.0242 -29.2547 -482.0998 -366.5744 -222.9405 43.9154 -8.2934 32.1280 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1137652 RMSD=2.628e-09 Dipole=0.0437452,1.6109894,0.0312587 Quadrupole=-4.0685781,10.3808485,-6.3122703,0.6914705,-9.1913627,-3.3631258 PG=C01 [X(B1F3H14O7)] 0 0.5109690318 1.9341899798 1.1281165997 0 1.3909311304 1.4588953018 1.3492201217 0 0.6038005999 2.423074689 0.2255820002 0 3.1425729832 0.3757486777 1.0149992057 0 0.9088165053 -3.5623779907 0.4864288118 0 0.095505264 -3.1917613623 0.1041464837 0 -1.0841275124 -0.0834605155 0.8781702392 0 -0.1790278318 1.1970178385 1.0228497828 0 0.6459276515 -4.4178891778 0.8482637098 0 -1.9737928348 -0.0132381386 1.245831127 0 2.5926674263 0.5799096494 1.7825142525 0 2.1085784671 -0.2580192924 1.9955190717 0 0.9221748453 -1.4745817185 2.3786675267 0 0.1552955193 -1.0111206268 1.9908458372 0 1.0255112031 -2.2592079208 1.8018291374 0 0.7591020616 3.1395258312 -1.0991181661 0 0.1462191374 2.7376523953 -1.7641518244 0 0.4921378368 4.0645041646 -1.0197042901 0 -0.9319672857 1.9706994614 -2.878197908 0 -1.3186471722 1.228364671 -2.3814262938 0 -0.4186196091 1.5558064782 -3.5832025832 0 -1.0560564379 -0.7120356314 -0.4310734571 0 0.2401714409 -0.57532953 -0.956619968 0 -1.3816179293 -2.0999335275 -0.3536538527 0 -1.9936388829 -0.1044103081 -1.3233707612