Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF113 gas EM64L-G16RevC.01 24-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 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:.7473,1.5173,1.3405;1.5381,.954,1.6525;.9079,1.8309,.334;2.8145,-.2481,2.8903;2.4892,-1.9771,.299;2.4744,-1.5569,-.5733;-1.3314,.1079,1.2117;-.1006,.9423,1.341;1.5923,-2.3081,.4096;-1.9852,.1356,1.9124;2.7204,.0594,1.9872;2.7148,-.7396,1.4023;-1.4944,2.2184,-1.86;-2.06,2.8823,-1.4622;-1.8604,1.3621,-1.5787;1.0334,2.1388,-1.0251;1.3663,1.3444,-1.4807;.1209,2.2754,-1.3842;1.4645,-.4685,-1.9898;.6312,-.7735,-1.5896;1.4186,-.6935,-2.9214;-1.6976,-.8391,.1582;-.4848,-1.3551,-.3869;-2.4684,-1.8626,.6469;-2.372,-.1756,-.895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071797/Gau-12142.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071797/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF113/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF113 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 25 17 18 19 20 21 23 23 24 25 1.0197 1.0663 1.0245 1.52 1.3993 0.9586 0.9683 0.9625 1.6732 1.4926 0.9587 1.4631 0.9901 0.9586 0.9728 1.6848 1.7589 0.9744 0.9902 1.8855 0.9734 0.9596 1.7408 1.4263 1.3714 1.4156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 16 17 17 20 19 7 7 7 23 23 24 20 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 25 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 22 109.5408 109.3708 106.8663 103.7989 105.9669 107.7102 118.8705 129.0913 111.9826 118.1998 109.9064 107.351 105.5258 115.1552 107.9883 107.7814 107.4533 104.9408 158.1097 98.3792 119.0229 106.5387 159.6389 107.25 111.5354 110.5839 110.1247 106.8804 110.3146 133.493 124.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 13 13 1 1 1 5 13 13 2 3 8 12 15 18 2 3 8 12 15 18 11 16 7 11 25 16 11 16 7 11 25 16 19 5 5 7 1 7 19 5 5 7 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3613 178.6779 171.7709 172.4745 170.0446 179.9615 174.8401 184.8499 184.2064 179.842 175.0752 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 18 3 18 16 16 17 21 19 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 17 17 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 16 16 16 16 25 25 17 17 19 19 20 20 23 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 3 17 3 17 22 22 19 19 20 21 23 23 22 20 20 20 15 15 15 100.2871 -78.1139 -142.3672 39.2318 173.3996 -63.2329 -71.5094 51.8581 42.0123 153.3868 -74.9408 36.4338 56.1381 -175.5445 -52.8633 75.4541 28.2793 148.9325 -87.9139 -148.9351 -28.2819 94.8717 62.2121 173.8003 -53.4953 58.093 -100.9132 20.6844 50.0423 -64.2614 8.9767 123.2306 -84.11 152.1587 120.038 -83.0984 155.3585 35.5176 44.2195 -72.2031 168.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 809.6715412328 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 47 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00050 0.00112 0.00181 0.00238 0.00303 0.00585 0.00623 0.00767 0.00974 0.01441 0.01482 0.01798 0.02211 0.02273 0.02536 0.02864 0.03096 0.03229 0.03322 0.03639 0.03791 0.04565 0.04936 0.05289 0.05896 0.06395 0.06416 0.06726 0.07003 0.07604 0.08124 0.08219 0.08394 0.08781 0.09608 0.09862 0.10734 0.11001 0.11728 0.12293 0.13117 0.13483 0.13619 0.15225 0.15982 0.16910 0.17074 0.18628 0.32721 0.35634 0.37508 0.38015 0.42060 0.45237 0.48053 0.49405 0.50075 0.51155 0.51668 0.52911 0.54239 0.55454 0.55677 0.55901 0.56011 0.59148 0.66653 2.85230 -2.09594551e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.91203 1.99162 1.94658 2.95865 2.72597 1.81582 1.83293 1.83252 3.18807 2.81841 1.81530 2.76854 1.87443 1.81559 1.84311 3.28521 3.31227 1.84737 1.86084 3.50833 1.84452 1.81884 3.37814 2.73199 2.60369 2.69634 1.90423 1.90643 1.87960 1.79705 1.93138 1.89893 2.11157 2.20749 1.94761 2.20464 1.87378 1.89267 1.87087 2.27965 1.87289 1.91581 1.90016 1.83031 2.82415 1.77210 2.08920 1.86469 2.64278 1.86326 1.94608 1.93479 1.93681 1.85074 1.92892 2.22851 2.37333 2.97987 3.10213 3.09666 2.94181 2.96806 2.89886 3.14370 3.07460 3.19857 3.28557 3.30394 2.97463 1.79931 -1.55724 -2.43898 0.48766 2.87521 -1.15157 -1.40852 0.84788 0.87906 2.85498 -1.16909 0.80683 1.19923 -2.67647 -0.71359 1.69389 0.72081 2.83885 -1.28729 -2.61523 -0.49719 1.65985 1.41223 -2.90151 -0.84705 1.12240 -2.17043 0.33547 0.82573 -1.21297 0.16708 2.21225 -1.29497 2.78620 2.06127 -1.70092 2.45834 0.36305 0.69052 -1.32538 2.85738 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00002 0.00017 -0.00001 -0.00000 0.00002 -0.00003 -0.00016 0.00005 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00016 0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00005 -0.00005 0.00005 0.00000 0.00001 0.00010 0.00010 0.00016 -0.00003 -0.00005 0.00007 -0.00002 0.00000 -0.00002 0.00004 -0.00014 -0.00004 0.00005 0.00008 0.00018 0.00013 0.00023 0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 -0.00034 0.00007 0.00011 0.00004 0.00006 -0.00014 -0.00001 -0.00022 0.00008 -0.00002 0.00015 0.00007 0.00007 0.00017 -0.00025 0.00021 -0.00029 0.00017 0.00007 0.00009 0.00009 0.00011 0.00018 0.00028 0.00015 0.00024 -0.00022 -0.00017 -0.00029 -0.00024 0.00005 0.00004 0.00005 0.00057 0.00055 0.00056 -0.00089 -0.00091 -0.00053 -0.00055 0.00136 0.00123 -0.00044 -0.00052 0.00029 0.00052 0.00034 0.00001 -0.00032 -0.00017 -0.00015 -0.00014 -0.00100 -0.00104 -0.00101 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00009 -0.00002 -0.00000 0.00007 0.00005 0.00005 -0.00002 -0.00002 0.00005 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00002 -0.00007 -0.00004 0.00003 -0.00004 -0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00000 -0.00007 0.00011 -0.00006 -0.00018 0.00011 -0.00016 0.00013 -0.00002 0.00007 0.00000 0.00010 -0.00003 -0.00006 -0.00001 -0.00005 -0.00011 -0.00003 -0.00003 0.00005 -0.00008 -0.00009 -0.00008 0.00016 0.00015 0.00016 0.00017 0.00015 0.00005 0.00004 -0.00012 0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00011 -0.00009 0.00024 -0.00007 -0.00007 -0.00010 -0.00006 -0.00005 -0.00007 -0.00003 0.00001 -0.00003 0.00012 -0.00002 0.00000 0.00002 -0.00002 -0.00015 0.00011 -0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00000 -0.00018 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00007 -0.00002 0.00003 0.00000 -0.00000 0.00004 0.00001 0.00014 -0.00003 0.00002 0.00012 0.00003 -0.00002 -0.00003 0.00009 -0.00009 -0.00004 0.00001 0.00007 0.00021 0.00011 0.00022 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00041 0.00003 0.00014 0.00000 0.00002 -0.00016 0.00002 -0.00021 0.00006 -0.00002 0.00014 -0.00000 0.00017 0.00011 -0.00042 0.00033 -0.00045 0.00030 0.00005 0.00016 0.00009 0.00020 0.00016 0.00022 0.00013 0.00019 -0.00033 -0.00020 -0.00032 -0.00019 -0.00003 -0.00005 -0.00003 0.00073 0.00071 0.00073 -0.00073 -0.00076 -0.00047 -0.00051 0.00124 0.00125 -0.00047 -0.00050 0.00031 0.00053 0.00023 -0.00008 -0.00007 -0.00024 -0.00021 -0.00024 -0.00106 -0.00108 -0.00108 1.91199 1.99163 1.94654 2.95876 2.72595 1.81582 1.83295 1.83250 3.18792 2.81852 1.81530 2.76857 1.87444 1.81560 1.84310 3.28520 3.31230 1.84737 1.86084 3.50815 1.84453 1.81884 3.37817 2.73202 2.60370 2.69627 1.90421 1.90646 1.87960 1.79705 1.93142 1.89894 2.11171 2.20746 1.94762 2.20476 1.87381 1.89265 1.87084 2.27973 1.87280 1.91578 1.90016 1.83037 2.82436 1.77221 2.08942 1.86471 2.64274 1.86329 1.94605 1.93479 1.93679 1.85073 1.92895 2.22810 2.37336 2.98001 3.10213 3.09668 2.94165 2.96808 2.89865 3.14376 3.07458 3.19872 3.28556 3.30412 2.97474 1.79889 -1.55692 -2.43942 0.48796 2.87526 -1.15141 -1.40842 0.84809 0.87921 2.85520 -1.16896 0.80702 1.19891 -2.67667 -0.71391 1.69370 0.72078 2.83881 -1.28732 -2.61450 -0.49648 1.66058 1.41150 -2.90227 -0.84752 1.12189 -2.16919 0.33672 0.82526 -1.21347 0.16739 2.21278 -1.29474 2.78611 2.06119 -1.70116 2.45813 0.36281 0.68946 -1.32647 2.85630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001567 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.047923e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 25 17 18 19 20 21 23 23 24 25 1.0118 1.0539 1.0301 1.5656 1.4425 0.9609 0.9699 0.9697 1.6871 1.4914 0.9606 1.465 0.9919 0.9608 0.9753 1.7385 1.7528 0.9776 0.9847 1.8565 0.9761 0.9625 1.7876 1.4457 1.3778 1.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 16 17 17 20 19 7 7 7 23 23 24 20 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 25 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 22 109.1043 109.2304 107.6934 102.9635 110.6602 108.8009 120.9842 126.4798 111.5896 126.3164 107.3594 108.442 107.1929 130.6142 107.3089 109.768 108.8709 104.8689 161.8119 101.5341 119.7025 106.8388 151.4201 106.757 111.5021 110.8556 110.9709 106.0397 110.5187 127.6841 135.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 13 13 1 1 1 5 13 2 3 8 12 15 18 2 3 8 12 15 11 16 7 11 25 16 11 16 7 11 25 19 5 5 7 1 7 19 5 5 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.7341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7389 177.4258 168.5534 170.0572 166.0925 180.121 176.1617 183.2648 188.2492 189.302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 18 3 18 16 16 17 21 19 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 17 17 19 19 20 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 16 16 16 16 25 25 17 17 19 19 20 20 23 23 23 23 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 3 17 3 17 22 22 19 19 20 21 23 23 22 20 20 20 15 15 103.0928 -89.2234 -139.7431 27.9407 164.7374 -65.9803 -80.702 48.5802 50.3663 163.5785 -66.9842 46.228 68.7109 -153.3504 -40.8858 97.0529 41.2992 162.6544 -73.7565 -149.8419 -28.4867 95.1024 80.9147 -166.2445 -48.5321 64.3088 -124.3564 19.2212 47.3108 -69.498 9.5728 126.7526 -74.1965 159.6374 118.1018 -97.4557 140.8525 20.8013 39.5638 -75.9389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0254079796 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:.7474,1.5173,1.3405;1.5381,.954,1.6525;.9079,1.8309,.334;2.8145,-.2481,2.8903;2.4892,-1.9771,.299;2.4744,-1.5569,-.5733;-1.3314,.1079,1.2117;-.1006,.9423,1.341;1.5923,-2.3081,.4096;-1.9852,.1356,1.9124;2.7204,.0594,1.9872;2.7148,-.7396,1.4023;-1.4944,2.2184,-1.86;-2.06,2.8823,-1.4622;-1.8604,1.3621,-1.5787;1.0334,2.1388,-1.0251;1.3663,1.3444,-1.4807;.1209,2.2754,-1.3842;1.4645,-.4685,-1.9898;.6312,-.7735,-1.5896;1.4186,-.6935,-2.9214;-1.6976,-.8391,.1582;-.4848,-1.3551,-.3869;-2.4683,-1.8626,.6469;-2.372,-.1756,-.895; 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0.7171862 0.5642155 0.4648601 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= 1.75D-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 -7.79589214e-01 4.66342697e-01 -4.94251604e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001634065 0.001256836 0.000653935 -0.002273466 0.001781652 -0.000790993 -0.000060454 -0.000593886 0.002418552 0.001612163 -0.000864149 0.003151533 0.002389045 0.000824907 0.001728858 -0.000590923 0.001106796 -0.004095604 0.001275259 0.002456608 0.002416602 -0.000576143 -0.000790770 -0.000467546 -0.004440134 -0.001592930 -0.000419413 -0.001789311 -0.000538567 0.000791360 0.000773248 0.001482390 -0.000142320 0.000558700 -0.001941150 -0.000220903 0.003040045 0.001084924 -0.001450997 -0.002922789 0.002772889 0.000384684 -0.002598313 -0.003728783 0.001231152 0.001102225 0.001424155 -0.001083557 0.000915877 -0.001386798 -0.001590543 0.000101251 0.000315272 -0.000920497 0.003607652 0.002017323 0.002486125 -0.004044498 -0.002163116 0.001408147 0.000288954 -0.000747111 -0.003172723 -0.001417205 -0.000044987 0.002231512 0.010657755 -0.001694750 -0.003044382 -0.005174812 -0.005160975 0.003976037 -0.002068192 0.004724216 -0.005479017 0.010657755 0.002546405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030120258667 -860.030120556185 -0.000000297518 -860.030120555047 0.000000001138 -860.030120560581 -0.000000005534 -860.030120560664 -0.000000000083 -860.030120560685 -0.000000000021 -860.030120561 6 8.574143295852e+02 -3.660646325669e+03 1.133110069331e+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) PT17494S Mon Apr 24 23:10:40 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 -0.684153 0.480909 0.469996 0.285405 -0.543349 0.302961 -0.881683 0.495908 0.275343 0.313365 -0.697763 0.424065 -0.611769 0.269177 0.311277 -0.712539 0.366718 0.425408 -0.631955 0.285554 0.297855 1.040374 -0.486161 -0.366507 -0.428435 -0.00000 -24.65380 -24.64096 -24.62871 -19.18496 -19.16467 -19.15290 -19.14424 -19.14368 -19.14351 -19.13623 -6.85724 -1.19804 -1.15775 -1.14899 -1.09194 -1.05504 -1.04605 -1.03866 -1.02827 -1.02587 -1.01986 -0.59981 -0.59345 -0.58963 -0.57565 -0.56947 -0.56352 -0.55484 -0.54904 -0.52353 -0.50049 -0.49692 -0.46465 -0.45288 -0.43454 -0.42850 -0.41734 -0.41489 -0.41372 -0.40548 -0.39773 -0.38828 -0.38562 -0.36658 -0.36115 -0.35813 -0.35334 -0.34690 -0.33883 -0.33666 -0.33147 -0.02004 0.00441 0.01004 0.02653 0.04731 0.05829 0.07340 0.07614 0.08260 0.10614 0.10997 0.11219 0.12057 0.13081 0.13218 0.13576 0.14252 0.15537 0.15615 0.16152 0.16442 0.17688 0.18358 0.19291 0.19823 0.20002 0.21492 0.21839 0.22531 0.23203 0.23520 0.23720 0.24845 0.25221 0.25610 0.26321 0.27216 0.27526 0.28272 0.29089 0.29593 0.29791 0.30933 0.31286 0.31823 0.32462 0.32944 0.33476 0.33840 0.34414 0.36830 0.38316 0.39260 0.39809 0.41905 0.43409 0.43636 0.44753 0.46998 0.48111 0.49905 0.49990 0.50050 0.51604 0.52737 0.53330 0.53544 0.54065 0.55170 0.56467 0.57658 0.58981 0.59918 0.60532 0.62262 0.62868 0.63835 0.66235 0.66625 0.78973 0.91300 0.94027 0.95148 0.95670 0.96670 0.97321 0.97971 0.98722 0.99421 1.00868 1.01471 1.02367 1.02829 1.03940 1.05234 1.05493 1.07510 1.08217 1.08943 1.09510 1.10386 1.10937 1.18657 1.21833 1.23438 1.25936 1.26593 1.28560 1.29004 1.30369 1.30929 1.31897 1.33109 1.33286 1.34999 1.35344 1.37030 1.38869 1.39220 1.39472 1.40343 1.40926 1.42947 1.43130 1.44330 1.45037 1.45842 1.46980 1.48533 1.49406 1.50026 1.52162 1.53887 1.55636 1.57152 1.60723 1.62645 1.63554 1.65013 1.66141 1.67423 1.71417 1.74336 1.75494 1.76726 1.79287 1.80094 1.86870 1.87896 1.97940 1.99638 2.00678 2.02253 2.03793 2.06609 2.09866 2.10584 2.14307 2.15600 2.20846 2.22638 2.23359 2.26572 2.28033 2.30453 2.33417 2.34832 2.37084 2.40150 2.44084 2.46788 2.48483 2.50108 2.57811 2.59904 2.63587 2.67279 2.68713 2.70225 2.73543 2.74758 2.78973 2.82069 2.84167 3.03055 3.05788 3.08381 3.09367 3.11222 3.11545 3.12608 3.14147 3.15074 3.15897 3.18437 3.21895 3.24906 3.26414 3.27866 3.28734 3.29381 3.31132 3.32484 3.35265 3.49348 3.58937 3.64581 3.68786 3.70354 3.72324 3.73722 3.79184 3.80522 3.81030 3.81474 3.82499 3.83526 3.84649 3.87212 3.87679 3.87945 3.89480 3.90597 3.91687 3.92199 3.92619 3.95948 3.98687 4.09399 4.22709 4.24974 4.37878 4.66374 4.67739 4.93622 4.95289 4.97016 4.99448 5.00935 5.01761 5.08420 5.25740 5.32352 5.36925 5.38904 5.39499 5.42747 5.54982 5.59122 5.62681 5.64653 5.64980 5.67095 5.77215 5.81127 6.33569 6.34408 6.35921 6.40594 6.42884 6.46626 6.51074 6.66689 6.68611 14.56659 49.83828 49.86132 49.88551 49.89585 49.90608 49.92824 49.94525 66.83695 66.84830 66.85774 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 -0.644631 0.454485 0.468244 0.294836 -0.525470 0.288487 -0.870834 0.500527 0.275671 0.310212 -0.694225 0.401396 -0.645472 0.294116 0.315542 -0.700510 0.369916 0.402123 -0.619639 0.282432 0.296519 1.038160 -0.497213 -0.357318 -0.437353 -0.00000 -5.54032409e-01 7.23236129e-01 -4.57911133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4082 1.8383 -1.1639 2.5917 -66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174 -1.0643 -9.4519 10.5162 13.1553 -0.6291 7.5174 -10.3119 7.2890 23.8605 7.2917 11.3728 -37.5161 6.2617 1.9922 -11.3481 -19.0631 -1264.1634 -1066.7210 -495.1511 146.7284 60.9682 91.8512 -6.4239 1.8493 81.1982 -382.3783 -299.8358 -240.2611 25.1665 -24.7765 -5.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0301206 4.776E-9 8.26E-6 -4.3101998,-6.3474417,10.6576415,-9.7661033,0.577649,0.8647564 C01 [X(B1F3H14O7)] 0.5844665 0.8109779 0.2010443 -0.000001761 -0.000008666 0.000002446 -0.000002281 -0.000001245 0.000002696 -0.000003477 0.000006753 -0.000007419 0.000000853 -0.000006689 0.000005384 0.000003062 -0.000004374 0.000009063 0.000000166 0.000003929 -0.000000879 -0.000018225 0.000001883 0.000005789 0.000010419 0.000009673 0.000001032 -0.000001818 0.000000482 0.000002663 0.000005942 0.000000658 0.000002790 -0.000007813 0.000011035 0.000001961 0.000003172 -0.000009271 -0.000003946 0.000010494 -0.000003740 -0.000003075 -0.000002183 0.000004726 0.000001324 -0.000003181 -0.000001464 -0.000000421 0.000013296 0.000003363 0.000001709 -0.000013594 -0.000011512 0.000005500 -0.000003501 0.000004045 -0.000000994 0.000014205 0.000016339 -0.000003613 -0.000014866 -0.000001968 -0.000003714 0.000004567 -0.000005092 -0.000000786 0.000002388 0.000008387 -0.000038788 0.000007185 0.000002710 0.000004229 -0.000011043 -0.000014246 0.000003799 0.000007997 -0.000005719 0.000013250 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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.898,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF113 gas 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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.8981,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; Optimization 7H2O-BF3/ CONF113 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF113/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 15 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 25 17 18 19 20 21 23 23 24 25 1.0118 1.0539 1.0301 1.5656 1.4425 0.9609 0.9699 0.9697 1.6871 1.4914 0.9606 1.465 0.9919 0.9608 0.9753 1.7385 1.7528 0.9776 0.9847 1.8565 0.9761 0.9625 1.7876 1.4457 1.3778 1.4268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 16 17 17 20 19 7 7 7 23 23 24 20 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 25 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 19 20 21 21 23 23 24 25 24 25 25 22 22 109.1043 109.2304 107.6934 102.9635 110.6602 108.8009 120.9842 126.4798 111.5896 126.3164 107.3594 108.442 107.1929 130.6142 107.3089 109.768 108.8709 104.8689 161.8119 101.5341 119.7025 106.8388 151.4201 106.757 111.5021 110.8556 110.9709 106.0397 110.5187 127.6841 135.9816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 13 13 1 1 1 5 13 13 2 3 8 12 15 18 2 3 8 12 15 18 11 16 7 11 25 16 11 16 7 11 25 16 19 5 5 7 1 7 19 5 5 7 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.7341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7389 177.4258 168.5534 170.0572 166.0925 180.121 176.1617 183.2648 188.2492 189.302 170.4337 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 18 3 18 16 16 17 21 19 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 16 16 17 17 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 16 16 16 16 25 25 17 17 19 19 20 20 23 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 3 17 3 17 22 22 19 19 20 21 23 23 22 20 20 20 15 15 15 103.0928 -89.2234 -139.7431 27.9407 164.7374 -65.9803 -80.702 48.5802 50.3663 163.5785 -66.9842 46.228 68.7109 -153.3504 -40.8858 97.0529 41.2992 162.6544 -73.7565 -149.8419 -28.4867 95.1024 80.9147 -166.2445 -48.5321 64.3088 -124.3564 19.2212 47.3108 -69.498 9.5728 126.7526 -74.1965 159.6374 118.1018 -97.4557 140.8525 20.8013 39.5638 -75.9389 163.7156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00041 0.00062 0.00084 0.00104 0.00106 0.00160 0.00283 0.00409 0.00457 0.00523 0.00626 0.00759 0.00885 0.00987 0.01059 0.01161 0.01228 0.01368 0.01536 0.01700 0.01901 0.01960 0.02035 0.02138 0.02338 0.02611 0.02738 0.02857 0.03005 0.03431 0.03682 0.03848 0.04430 0.04950 0.05176 0.05640 0.06133 0.06241 0.06793 0.06974 0.07620 0.08293 0.08370 0.08650 0.10127 0.10926 0.12003 0.13054 0.21443 0.24542 0.26407 0.30257 0.33928 0.38245 0.38515 0.42546 0.44494 0.45013 0.46601 0.47855 0.48537 0.50515 0.50852 0.53967 0.54409 0.54441 0.54494 1.38243 Angle between quadratic step and forces= 82.61 degrees. 1 2 3 0.00105231 0.00000151 0.00000000 0.00000192 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1.91203 1.99162 1.94658 2.95865 2.72597 1.81582 1.83293 1.83252 3.18807 2.81841 1.81530 2.76854 1.87443 1.81559 1.84311 3.28521 3.31227 1.84737 1.86084 3.50833 1.84452 1.81884 3.37814 2.73199 2.60369 2.69634 1.90423 1.90643 1.87960 1.79705 1.93138 1.89893 2.11157 2.20749 1.94761 2.20464 1.87378 1.89267 1.87087 2.27965 1.87289 1.91581 1.90016 1.83031 2.82415 1.77210 2.08920 1.86469 2.64278 1.86326 1.94608 1.93479 1.93681 1.85074 1.92892 2.22851 2.37333 2.97987 3.10213 3.09666 2.94181 2.96806 2.89886 3.14370 3.07460 3.19857 3.28557 3.30394 2.97463 1.79931 -1.55724 -2.43898 0.48766 2.87521 -1.15157 -1.40852 0.84788 0.87906 2.85498 -1.16909 0.80683 1.19923 -2.67647 -0.71359 1.69389 0.72081 2.83885 -1.28729 -2.61523 -0.49719 1.65985 1.41223 -2.90151 -0.84705 1.12240 -2.17043 0.33547 0.82573 -1.21297 0.16708 2.21225 -1.29497 2.78620 2.06127 -1.70092 2.45834 0.36305 0.69052 -1.32538 2.85738 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00025 -0.00019 0.00006 -0.00059 0.00001 0.00000 0.00001 -0.00012 0.00067 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00025 0.00005 0.00003 -0.00116 0.00003 0.00000 0.00028 0.00008 0.00008 -0.00011 0.00016 0.00007 -0.00010 -0.00005 -0.00005 -0.00027 0.00047 -0.00002 0.00014 0.00026 0.00007 -0.00003 -0.00005 -0.00061 -0.00024 -0.00006 -0.00028 0.00004 0.00128 0.00012 0.00061 0.00005 -0.00091 0.00011 -0.00003 -0.00005 -0.00005 -0.00009 0.00012 -0.00095 -0.00032 0.00009 0.00010 0.00001 -0.00028 -0.00004 -0.00018 -0.00012 -0.00016 0.00052 -0.00019 0.00057 0.00013 -0.00248 0.00105 -0.00238 0.00116 0.00030 0.00063 0.00033 0.00066 0.00083 0.00068 0.00071 0.00056 -0.00057 -0.00029 -0.00035 -0.00006 -0.00079 -0.00080 -0.00071 0.00268 0.00266 0.00275 -0.00307 -0.00322 -0.00166 -0.00181 0.00489 0.00371 -0.00215 -0.00182 0.00211 0.00258 0.00106 0.00027 -0.00006 -0.00104 -0.00103 -0.00109 -0.00305 -0.00310 -0.00305 -0.00002 0.00025 -0.00019 0.00006 -0.00059 0.00001 0.00000 0.00001 -0.00012 0.00067 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00005 0.00025 0.00005 0.00003 -0.00116 0.00003 0.00000 0.00028 0.00008 0.00008 -0.00011 0.00016 0.00007 -0.00010 -0.00005 -0.00005 -0.00027 0.00046 -0.00002 0.00014 0.00026 0.00007 -0.00003 -0.00005 -0.00061 -0.00024 -0.00006 -0.00028 0.00004 0.00128 0.00012 0.00061 0.00005 -0.00091 0.00011 -0.00003 -0.00005 -0.00005 -0.00009 0.00012 -0.00095 -0.00032 0.00009 0.00010 0.00001 -0.00028 -0.00004 -0.00018 -0.00012 -0.00016 0.00052 -0.00019 0.00057 0.00013 -0.00248 0.00105 -0.00238 0.00116 0.00030 0.00063 0.00033 0.00066 0.00083 0.00068 0.00071 0.00056 -0.00057 -0.00029 -0.00035 -0.00006 -0.00079 -0.00080 -0.00071 0.00268 0.00266 0.00275 -0.00307 -0.00322 -0.00166 -0.00181 0.00489 0.00371 -0.00215 -0.00182 0.00211 0.00258 0.00106 0.00027 -0.00006 -0.00104 -0.00103 -0.00109 -0.00305 -0.00310 -0.00305 1.91200 1.99187 1.94638 2.95871 2.72538 1.81583 1.83294 1.83254 3.18795 2.81909 1.81528 2.76854 1.87446 1.81561 1.84311 3.28515 3.31252 1.84742 1.86087 3.50717 1.84454 1.81885 3.37842 2.73207 2.60377 2.69623 1.90439 1.90651 1.87950 1.79700 1.93134 1.89866 2.11204 2.20747 1.94774 2.20490 1.87385 1.89264 1.87082 2.27904 1.87266 1.91575 1.89987 1.83035 2.82543 1.77223 2.08982 1.86474 2.64187 1.86337 1.94605 1.93474 1.93675 1.85065 1.92904 2.22756 2.37300 2.97996 3.10223 3.09667 2.94154 2.96802 2.89868 3.14359 3.07444 3.19909 3.28538 3.30452 2.97476 1.79682 -1.55619 -2.44136 0.48881 2.87551 -1.15094 -1.40819 0.84855 0.87989 2.85566 -1.16838 0.80739 1.19866 -2.67676 -0.71394 1.69383 0.72002 2.83805 -1.28800 -2.61256 -0.49453 1.66260 1.40916 -2.90473 -0.84871 1.12059 -2.16554 0.33918 0.82358 -1.21479 0.16918 2.21483 -1.29391 2.78647 2.06121 -1.70196 2.45731 0.36196 0.68747 -1.32849 2.85433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.006540 0.001053 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.519339e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.1171533095 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) -0.0253471167 0.000000 1.011801 0.000000 1.053919 1.683003 0.000000 3.267739 2.270800 3.866023 0.000000 3.868598 3.283580 3.905406 3.202265 0.000000 3.974543 3.522884 3.748650 3.802065 0.969947 0.000000 2.519924 3.008606 2.980391 4.636723 4.132013 4.397948 0.000000 1.030084 1.664744 1.682769 3.678559 3.807734 3.998013 1.491441 0.000000 3.729129 3.324854 3.835681 3.606743 0.969730 1.517623 3.421851 3.414762 0.000000 3.143924 3.644329 3.736717 5.140474 4.941234 5.291783 0.960618 2.149953 4.202798 0.000000 2.569416 1.565649 3.014489 0.960891 2.660089 3.098683 4.110600 3.049428 3.067626 4.745514 0.000000 2.971899 2.088503 3.263278 1.584365 1.687054 2.222980 4.036506 3.230641 2.200232 4.756046 0.991907 0.000000 4.058141 4.907906 3.349298 7.083232 6.028062 5.580304 4.014741 3.873151 5.630684 4.578783 6.207259 6.157841 0.000000 4.627640 5.551329 4.001879 7.784579 6.927999 6.516548 4.523611 4.435214 6.503471 4.932322 6.940492 6.969003 0.960771 0.000000 3.936583 4.763651 3.400991 6.878295 5.655040 5.301110 3.329215 3.514458 5.125519 3.864023 6.039994 5.909567 0.975329 1.558308 0.000000 2.494633 2.989980 1.442523 4.949557 4.336525 3.853170 3.926363 2.938718 4.339100 4.750421 4.018816 4.076433 2.695999 3.447920 3.042568 0.000000 2.955198 3.245704 1.997607 4.951835 3.741682 3.114389 4.051881 3.254961 3.782223 4.961256 3.991772 3.818213 2.997405 3.881035 3.197740 0.977586 0.000000 2.951864 3.653682 1.992334 5.753563 4.988649 4.501807 3.891312 3.162913 4.833365 4.643628 4.839163 4.871381 1.738456 2.473835 2.232138 0.984712 1.555434 0.000000 4.064683 4.106674 3.397036 5.293413 2.916477 2.090633 4.350718 4.039939 2.897048 5.299915 4.400130 3.806416 3.967566 4.927664 3.823690 2.801934 1.856526 3.133617 0.000000 3.898261 4.030015 3.384365 5.315696 2.858013 2.269395 3.640238 3.630237 2.514692 4.558863 4.464317 3.846248 3.726614 4.669034 3.352852 3.052085 2.263644 3.210516 0.976077 0.000000 4.972476 5.056682 4.237956 6.211896 3.675926 2.796554 5.134821 4.928857 3.659438 6.062442 5.326332 4.703352 4.223175 5.156716 4.134008 3.426246 2.478683 3.610967 0.962490 1.556728 0.000000 3.564902 3.991939 3.681575 5.501146 4.058121 4.168756 1.465048 2.639874 3.198916 2.026040 4.888412 4.536503 3.817146 4.422373 2.950430 4.185457 4.031778 4.017983 3.805391 2.906102 4.409145 0.000000 3.593491 3.736299 3.549847 4.938308 2.816222 2.833062 2.336183 2.919786 1.976482 3.138337 4.263150 3.677863 4.184896 4.992202 3.481335 3.874995 3.420880 3.957703 2.685681 1.787635 3.322060 1.445708 0.000000 4.754313 5.095930 5.005056 6.312550 4.817699 5.068837 2.350423 3.765298 3.864973 2.413949 5.840728 5.430515 4.967343 5.461918 4.026947 5.562919 5.374564 5.368364 4.914144 3.958586 5.422951 1.377814 2.326849 0.000000 4.018680 4.668574 3.825908 6.492268 4.967666 4.823671 2.381314 3.240302 4.212710 2.863577 5.760907 5.464991 2.710526 3.241517 1.752778 3.920668 3.829292 3.440242 3.801116 2.975864 4.204821 1.426842 2.294747 2.304867 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:-1.0715,.7118,-1.8066;-1.98,.317,-1.6004;-.8682,1.4859,-1.1208;-3.9298,-.8431,-1.506;-2.4214,-1.1546,1.3015;-2.1937,-.3843,1.8453;.7019,-1.0319,-1.4009;-.3504,-.0133,-1.683;-1.5571,-1.553,1.116;1.1306,-1.5107,-2.1148;-3.3204,-.2655,-1.0389;-3.1204,-.6691,-.1552;2.1714,2.4797,-.1252;2.8566,2.8776,-.6686;2.3658,1.5256,-.0689;-.5246,2.4739,-.1274;-.6656,2.1061,.7673;.4424,2.653,-.1776;-.6387,.9598,2.2274;-.0215,.2683,1.9214;-.3072,1.2742,3.0745;1.3781,-1.2541,-.1204;.3672,-1.1522,.908;1.9972,-2.4844,-.0831;2.3173,-.2133,.1454; 0.7171862 0.5642155 0.4648601 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 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.030120560646 -860.030120561 1 8.574143325472e+02 -3.660646342087e+03 1.133110082786e+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 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= 3.49D+01 9.37D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.15D+00 1.67D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.57D-02 1.51D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-04 9.89D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-07 3.75D-05. 56 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.37D-10 1.48D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.01D-13 3.99D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.823 1.889 74.864 0.850 1.705 72.555 89.679 0.892 88.430 0.480 2.606 87.268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3971.800S Mon Apr 24 23:19:01 2023 -24.65380 -24.64096 -24.62871 -19.18496 -19.16467 -19.15290 -19.14424 -19.14368 -19.14351 -19.13623 -6.85724 -1.19804 -1.15775 -1.14899 -1.09194 -1.05504 -1.04605 -1.03866 -1.02827 -1.02587 -1.01986 -0.59981 -0.59345 -0.58963 -0.57565 -0.56947 -0.56352 -0.55484 -0.54904 -0.52353 -0.50049 -0.49692 -0.46465 -0.45288 -0.43454 -0.42850 -0.41734 -0.41489 -0.41372 -0.40548 -0.39773 -0.38828 -0.38562 -0.36658 -0.36115 -0.35813 -0.35334 -0.34690 -0.33883 -0.33666 -0.33147 -0.02004 0.00441 0.01004 0.02653 0.04731 0.05829 0.07340 0.07614 0.08260 0.10614 0.10997 0.11219 0.12057 0.13081 0.13218 0.13576 0.14252 0.15537 0.15615 0.16152 0.16442 0.17688 0.18358 0.19291 0.19823 0.20002 0.21492 0.21839 0.22531 0.23203 0.23520 0.23720 0.24845 0.25221 0.25610 0.26321 0.27216 0.27526 0.28272 0.29089 0.29593 0.29791 0.30933 0.31286 0.31823 0.32462 0.32944 0.33476 0.33840 0.34414 0.36830 0.38316 0.39260 0.39809 0.41905 0.43409 0.43636 0.44753 0.46998 0.48111 0.49905 0.49990 0.50050 0.51604 0.52737 0.53330 0.53544 0.54065 0.55170 0.56467 0.57658 0.58981 0.59918 0.60532 0.62262 0.62868 0.63835 0.66235 0.66625 0.78973 0.91300 0.94027 0.95148 0.95670 0.96670 0.97321 0.97971 0.98722 0.99421 1.00868 1.01471 1.02367 1.02829 1.03940 1.05234 1.05493 1.07510 1.08217 1.08943 1.09510 1.10386 1.10937 1.18657 1.21833 1.23438 1.25936 1.26593 1.28560 1.29004 1.30369 1.30929 1.31897 1.33109 1.33286 1.34999 1.35344 1.37030 1.38869 1.39220 1.39472 1.40343 1.40926 1.42947 1.43130 1.44330 1.45037 1.45842 1.46980 1.48533 1.49406 1.50026 1.52162 1.53887 1.55636 1.57152 1.60723 1.62645 1.63554 1.65013 1.66141 1.67423 1.71417 1.74336 1.75494 1.76726 1.79287 1.80094 1.86870 1.87896 1.97940 1.99638 2.00678 2.02253 2.03793 2.06609 2.09866 2.10584 2.14307 2.15600 2.20846 2.22638 2.23359 2.26572 2.28033 2.30453 2.33417 2.34832 2.37084 2.40150 2.44084 2.46788 2.48483 2.50108 2.57811 2.59904 2.63587 2.67279 2.68713 2.70225 2.73543 2.74758 2.78973 2.82069 2.84167 3.03055 3.05788 3.08381 3.09367 3.11222 3.11545 3.12608 3.14147 3.15074 3.15897 3.18437 3.21895 3.24906 3.26414 3.27866 3.28734 3.29381 3.31132 3.32484 3.35265 3.49348 3.58937 3.64581 3.68786 3.70354 3.72324 3.73722 3.79184 3.80522 3.81030 3.81474 3.82499 3.83526 3.84649 3.87212 3.87679 3.87945 3.89480 3.90597 3.91687 3.92199 3.92619 3.95948 3.98687 4.09399 4.22709 4.24974 4.37878 4.66374 4.67739 4.93622 4.95289 4.97016 4.99448 5.00935 5.01761 5.08420 5.25740 5.32352 5.36925 5.38904 5.39499 5.42747 5.54982 5.59122 5.62681 5.64653 5.64980 5.67095 5.77215 5.81127 6.33569 6.34408 6.35921 6.40594 6.42884 6.46626 6.51074 6.66689 6.68611 14.56659 49.83828 49.86132 49.88551 49.89585 49.90608 49.92824 49.94525 66.83695 66.84830 66.85774 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 -0.644632 0.454485 0.468245 0.294836 -0.525470 0.288487 -0.870834 0.500528 0.275671 0.310212 -0.694225 0.401396 -0.645472 0.294116 0.315542 -0.700510 0.369916 0.402123 -0.619639 0.282432 0.296519 1.038159 -0.497213 -0.357318 -0.437353 -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 0.778626 0.038688 -0.560622 0.002008 -0.035814 0.071529 -0.040689 1.038159 -0.497213 -0.357318 -0.437353 0.00000 -5.54032203e-01 7.23236354e-01 -4.57911020e-01 7.88228145e+01 1.88878685e+00 7.48638392e+01 8.49557064e-01 1.70457732e+00 7.25549985e+01 -3.8058 -3.2673 -0.0008 -0.0004 -0.0002 5.3171 21.6490 28.7477 43.8588 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 21.6366 28.7393 43.8558 57.6131 65.2770 71.1418 87.5984 105.0704 114.1396 154.9822 171.9803 179.7338 187.8796 207.2176 216.8952 242.6206 255.4510 271.6810 277.1149 311.0171 334.2518 336.6807 378.8684 388.6337 392.1736 400.3006 415.8980 470.4534 494.3180 500.9429 526.0389 548.9087 605.2797 631.8816 686.6736 709.3811 745.8701 785.3307 826.3548 883.1881 918.5877 950.6868 992.6367 1020.3097 1077.3843 1107.7339 1226.5014 1413.0351 1619.5073 1635.0862 1643.2611 1696.5749 1713.3075 1739.8425 1801.8176 2244.6266 2655.7845 2972.6154 3302.2587 3445.4271 3571.8426 3624.3873 3631.5301 3723.0952 3776.5740 3878.1168 3888.2236 3892.8839 3898.9657 9.3970 9.1102 5.5660 6.0118 7.6215 5.1119 6.8333 5.4975 5.7665 4.9729 2.1648 2.0318 4.3150 2.0645 1.8290 1.6966 2.2699 4.1924 5.0786 1.2821 11.1488 4.6770 1.4657 1.1645 2.4628 2.8492 1.2262 1.0984 7.7439 8.4475 7.6658 1.0617 1.0739 1.0728 1.1031 1.1112 6.7535 1.0330 1.0365 1.3740 1.8711 1.1194 3.0354 2.4982 1.5155 1.1576 2.1075 1.0872 1.0796 1.0792 1.0736 1.0754 1.0681 1.0365 1.0410 1.1297 1.0934 1.0538 1.0657 1.0647 1.0633 1.0623 1.0584 1.0462 1.0803 1.0702 1.0659 1.0671 1.0704 0.0026 0.0044 0.0063 0.0118 0.0191 0.0152 0.0309 0.0358 0.0443 0.0704 0.0377 0.0387 0.0897 0.0522 0.0507 0.0588 0.0873 0.1823 0.2298 0.0731 0.7339 0.3124 0.1240 0.1036 0.2232 0.2690 0.1250 0.1432 1.1149 1.2490 1.2498 0.1885 0.2318 0.2524 0.3064 0.3295 2.2136 0.3754 0.4170 0.6315 0.9302 0.5961 1.7621 1.5323 1.0364 0.8369 1.8679 1.2789 1.6683 1.6999 1.7080 1.8237 1.8472 1.8486 1.9913 3.3535 4.5436 5.4863 6.8469 7.4466 7.9926 8.2216 8.2235 8.5441 9.0783 9.4833 9.4943 9.5281 9.5874 1.8531 0.7631 1.5492 1.4374 1.0949 4.8376 2.7322 0.8335 7.3388 4.3327 60.8108 59.0023 8.4745 26.8528 56.1307 64.3970 54.5382 76.2437 37.3156 61.1520 2.7540 85.3231 53.9639 72.4427 12.1888 54.0232 81.4654 53.3398 13.8696 0.3227 2.5242 85.0839 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0.000009066 0.000000165 0.000003931 -0.000000883 -0.000018210 0.000001894 0.000005794 0.000010378 0.000009628 0.000001024 -0.000001815 0.000000482 0.000002663 0.000005939 0.000000658 0.000002794 -0.000007820 0.000011035 0.000001969 0.000003173 -0.000009266 -0.000003943 0.000010490 -0.000003749 -0.000003060 -0.000002183 0.000004722 0.000001325 -0.000003177 -0.000001451 -0.000000435 0.000013264 0.000003364 0.000001723 -0.000013592 -0.000011514 0.000005499 -0.000003477 0.000004043 -0.000000985 0.000014200 0.000016331 -0.000003611 -0.000014862 -0.000001963 -0.000003716 0.000004566 -0.000005090 -0.000000787 0.000002385 0.000008425 -0.000038802 0.000007204 0.000002698 0.000004221 -0.000011065 -0.000014273 0.000003808 0.000008001 -0.000005721 0.000013253 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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.898,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; Gaussian 16 24-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 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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.8981,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF113 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 810.1171533095 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) -0.0253471167 0.000000 1.011801 0.000000 1.053919 1.683003 0.000000 3.267739 2.270800 3.866023 0.000000 3.868598 3.283580 3.905406 3.202265 0.000000 3.974543 3.522884 3.748650 3.802065 0.969947 0.000000 2.519924 3.008606 2.980391 4.636723 4.132013 4.397948 0.000000 1.030084 1.664744 1.682769 3.678559 3.807734 3.998013 1.491441 0.000000 3.729129 3.324854 3.835681 3.606743 0.969730 1.517623 3.421851 3.414762 0.000000 3.143924 3.644329 3.736717 5.140474 4.941234 5.291783 0.960618 2.149953 4.202798 0.000000 2.569416 1.565649 3.014489 0.960891 2.660089 3.098683 4.110600 3.049428 3.067626 4.745514 0.000000 2.971899 2.088503 3.263278 1.584365 1.687054 2.222980 4.036506 3.230641 2.200232 4.756046 0.991907 0.000000 4.058141 4.907906 3.349298 7.083232 6.028062 5.580304 4.014741 3.873151 5.630684 4.578783 6.207259 6.157841 0.000000 4.627640 5.551329 4.001879 7.784579 6.927999 6.516548 4.523611 4.435214 6.503471 4.932322 6.940492 6.969003 0.960771 0.000000 3.936583 4.763651 3.400991 6.878295 5.655040 5.301110 3.329215 3.514458 5.125519 3.864023 6.039994 5.909567 0.975329 1.558308 0.000000 2.494633 2.989980 1.442523 4.949557 4.336525 3.853170 3.926363 2.938718 4.339100 4.750421 4.018816 4.076433 2.695999 3.447920 3.042568 0.000000 2.955198 3.245704 1.997607 4.951835 3.741682 3.114389 4.051881 3.254961 3.782223 4.961256 3.991772 3.818213 2.997405 3.881035 3.197740 0.977586 0.000000 2.951864 3.653682 1.992334 5.753563 4.988649 4.501807 3.891312 3.162913 4.833365 4.643628 4.839163 4.871381 1.738456 2.473835 2.232138 0.984712 1.555434 0.000000 4.064683 4.106674 3.397036 5.293413 2.916477 2.090633 4.350718 4.039939 2.897048 5.299915 4.400130 3.806416 3.967566 4.927664 3.823690 2.801934 1.856526 3.133617 0.000000 3.898261 4.030015 3.384365 5.315696 2.858013 2.269395 3.640238 3.630237 2.514692 4.558863 4.464317 3.846248 3.726614 4.669034 3.352852 3.052085 2.263644 3.210516 0.976077 0.000000 4.972476 5.056682 4.237956 6.211896 3.675926 2.796554 5.134821 4.928857 3.659438 6.062442 5.326332 4.703352 4.223175 5.156716 4.134008 3.426246 2.478683 3.610967 0.962490 1.556728 0.000000 3.564902 3.991939 3.681575 5.501146 4.058121 4.168756 1.465048 2.639874 3.198916 2.026040 4.888412 4.536503 3.817146 4.422373 2.950430 4.185457 4.031778 4.017983 3.805391 2.906102 4.409145 0.000000 3.593491 3.736299 3.549847 4.938308 2.816222 2.833062 2.336183 2.919786 1.976482 3.138337 4.263150 3.677863 4.184896 4.992202 3.481335 3.874995 3.420880 3.957703 2.685681 1.787635 3.322060 1.445708 0.000000 4.754313 5.095930 5.005056 6.312550 4.817699 5.068837 2.350423 3.765298 3.864973 2.413949 5.840728 5.430515 4.967343 5.461918 4.026947 5.562919 5.374564 5.368364 4.914144 3.958586 5.422951 1.377814 2.326849 0.000000 4.018680 4.668574 3.825908 6.492268 4.967666 4.823671 2.381314 3.240302 4.212710 2.863577 5.760907 5.464991 2.710526 3.241517 1.752778 3.920668 3.829292 3.440242 3.801116 2.975864 4.204821 1.426842 2.294747 2.304867 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:-1.0715,.7118,-1.8066;-1.98,.317,-1.6004;-.8682,1.4859,-1.1208;-3.9298,-.8431,-1.506;-2.4214,-1.1546,1.3015;-2.1937,-.3843,1.8453;.7019,-1.0319,-1.4009;-.3504,-.0133,-1.683;-1.5571,-1.553,1.116;1.1306,-1.5107,-2.1148;-3.3204,-.2655,-1.0389;-3.1204,-.6691,-.1552;2.1714,2.4797,-.1252;2.8566,2.8776,-.6686;2.3658,1.5256,-.0689;-.5246,2.4739,-.1274;-.6656,2.1061,.7673;.4424,2.653,-.1776;-.6387,.9598,2.2274;-.0215,.2683,1.9214;-.3072,1.2742,3.0745;1.3781,-1.2541,-.1204;.3672,-1.1522,.908;1.9972,-2.4844,-.0831;2.3173,-.2133,.1454; 0.7171862 0.5642155 0.4648601 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 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 -860.030120560648 -860.030120561 1 8.574143288466e+02 -3.660646341259e+03 1.133110085659e+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. PT50S Mon Apr 24 23:19:07 2023 -24.65380 -24.64096 -24.62871 -19.18496 -19.16467 -19.15290 -19.14424 -19.14368 -19.14351 -19.13623 -6.85724 -1.19804 -1.15775 -1.14899 -1.09194 -1.05504 -1.04605 -1.03866 -1.02827 -1.02587 -1.01986 -0.59981 -0.59345 -0.58963 -0.57565 -0.56947 -0.56352 -0.55484 -0.54904 -0.52353 -0.50049 -0.49692 -0.46465 -0.45288 -0.43454 -0.42850 -0.41734 -0.41489 -0.41372 -0.40548 -0.39773 -0.38828 -0.38562 -0.36658 -0.36115 -0.35813 -0.35334 -0.34690 -0.33883 -0.33666 -0.33147 -0.02004 0.00441 0.01004 0.02653 0.04731 0.05829 0.07340 0.07614 0.08260 0.10614 0.10997 0.11219 0.12057 0.13081 0.13218 0.13576 0.14252 0.15537 0.15615 0.16152 0.16442 0.17688 0.18358 0.19291 0.19823 0.20002 0.21492 0.21839 0.22531 0.23203 0.23520 0.23720 0.24845 0.25221 0.25610 0.26321 0.27216 0.27526 0.28272 0.29089 0.29593 0.29791 0.30933 0.31286 0.31823 0.32462 0.32944 0.33476 0.33840 0.34414 0.36830 0.38316 0.39260 0.39809 0.41905 0.43409 0.43636 0.44753 0.46998 0.48111 0.49905 0.49990 0.50050 0.51604 0.52737 0.53330 0.53544 0.54065 0.55170 0.56467 0.57658 0.58981 0.59918 0.60532 0.62262 0.62868 0.63835 0.66235 0.66625 0.78973 0.91300 0.94027 0.95148 0.95670 0.96670 0.97321 0.97971 0.98722 0.99421 1.00868 1.01471 1.02367 1.02829 1.03940 1.05234 1.05493 1.07510 1.08217 1.08943 1.09510 1.10386 1.10937 1.18657 1.21833 1.23438 1.25936 1.26593 1.28560 1.29004 1.30369 1.30929 1.31897 1.33109 1.33286 1.34999 1.35344 1.37030 1.38869 1.39220 1.39472 1.40343 1.40926 1.42947 1.43130 1.44330 1.45037 1.45842 1.46980 1.48533 1.49406 1.50026 1.52162 1.53887 1.55636 1.57152 1.60723 1.62645 1.63554 1.65013 1.66141 1.67423 1.71417 1.74336 1.75494 1.76726 1.79287 1.80094 1.86870 1.87896 1.97940 1.99638 2.00678 2.02253 2.03793 2.06609 2.09866 2.10584 2.14307 2.15600 2.20846 2.22638 2.23359 2.26572 2.28033 2.30453 2.33417 2.34832 2.37084 2.40150 2.44084 2.46788 2.48483 2.50108 2.57811 2.59904 2.63587 2.67279 2.68713 2.70225 2.73543 2.74758 2.78973 2.82069 2.84167 3.03055 3.05788 3.08381 3.09367 3.11222 3.11545 3.12608 3.14147 3.15074 3.15897 3.18437 3.21895 3.24906 3.26414 3.27866 3.28734 3.29381 3.31132 3.32484 3.35265 3.49348 3.58937 3.64581 3.68786 3.70354 3.72324 3.73722 3.79184 3.80522 3.81030 3.81474 3.82499 3.83526 3.84649 3.87212 3.87679 3.87945 3.89480 3.90597 3.91687 3.92199 3.92619 3.95948 3.98687 4.09399 4.22709 4.24974 4.37878 4.66374 4.67739 4.93622 4.95289 4.97016 4.99448 5.00935 5.01761 5.08420 5.25740 5.32352 5.36925 5.38904 5.39499 5.42747 5.54982 5.59122 5.62681 5.64653 5.64980 5.67095 5.77215 5.81127 6.33569 6.34408 6.35921 6.40594 6.42884 6.46626 6.51074 6.66689 6.68611 14.56659 49.83828 49.86132 49.88551 49.89585 49.90608 49.92824 49.94524 66.83695 66.84830 66.85774 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 -0.644631 0.454485 0.468244 0.294836 -0.525470 0.288487 -0.870834 0.500527 0.275671 0.310212 -0.694225 0.401396 -0.645472 0.294116 0.315542 -0.700510 0.369916 0.402123 -0.619639 0.282432 0.296519 1.038159 -0.497213 -0.357318 -0.437353 -0.00000 -1.4082 1.8383 -1.1639 2.5917 -66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174 -1.0643 -9.4519 10.5162 13.1553 -0.6291 7.5174 -10.3119 7.2890 23.8605 7.2917 11.3728 -37.5161 6.2617 1.9922 -11.3481 -19.0631 -1264.1634 -1066.7210 -495.1511 146.7284 60.9682 91.8512 -6.4239 1.8493 81.1982 -382.3783 -299.8358 -240.2611 25.1665 -24.7765 -5.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0301206 RMSD=2.051e-09 Dipole=0.5844664,0.8109779,0.2010444 Quadrupole=-4.3102007,-6.3474412,10.657642,-9.7661034,0.5776495,0.8647567 PG=C01 [X(B1F3H14O7)] 0 0.7210251197 1.4834055152 1.4136539759 0 1.5227088479 0.9720573091 1.7594386706 0 0.8980498675 1.767727447 0.4143696153 0 3.0772024313 -0.1951094222 2.9332377586 0 2.2952360732 -1.8780657831 0.3235079655 0 2.4127993025 -1.517192432 -0.5690986135 0 -1.272783836 -0.0555573265 1.3340679457 0 -0.104130334 0.8668688462 1.4222388502 0 1.3405033214 -2.0420647719 0.3678479426 0 -1.9734402874 -0.0302260142 1.990745795 0 2.7703045797 0.0765603916 2.064146256 0 2.7041792717 -0.7287502452 1.4888367348 0 -1.4426271098 2.2822928035 -1.9253421731 0 -2.1196564351 2.9639903365 -1.9260239103 0 -1.8500561415 1.4716909781 -1.5673006013 0 1.0751247542 2.0723791806 -0.9844525505 0 1.3394346332 1.2648179479 -1.4678354782 0 0.203769422 2.3230205821 -1.3686102168 0 1.3933896856 -0.4882106318 -2.076661293 0 0.5657542318 -0.8491436422 -1.7058879681 0 1.3756959524 -0.6653146673 -3.0225518106 0 -1.6386094822 -0.890811243 0.1873822998 0 -0.4094644746 -1.4470080684 -0.3321542303 0 -2.5171600507 -1.8886009666 0.5492324875 0 -2.1878854984 -0.0978486876 -0.86398988 Gaussian 16 24-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 geom=checkguess=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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.8981,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF113 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 810.1171533095 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) -0.0253471167 0.000000 1.011801 0.000000 1.053919 1.683003 0.000000 3.267739 2.270800 3.866023 0.000000 3.868598 3.283580 3.905406 3.202265 0.000000 3.974543 3.522884 3.748650 3.802065 0.969947 0.000000 2.519924 3.008606 2.980391 4.636723 4.132013 4.397948 0.000000 1.030084 1.664744 1.682769 3.678559 3.807734 3.998013 1.491441 0.000000 3.729129 3.324854 3.835681 3.606743 0.969730 1.517623 3.421851 3.414762 0.000000 3.143924 3.644329 3.736717 5.140474 4.941234 5.291783 0.960618 2.149953 4.202798 0.000000 2.569416 1.565649 3.014489 0.960891 2.660089 3.098683 4.110600 3.049428 3.067626 4.745514 0.000000 2.971899 2.088503 3.263278 1.584365 1.687054 2.222980 4.036506 3.230641 2.200232 4.756046 0.991907 0.000000 4.058141 4.907906 3.349298 7.083232 6.028062 5.580304 4.014741 3.873151 5.630684 4.578783 6.207259 6.157841 0.000000 4.627640 5.551329 4.001879 7.784579 6.927999 6.516548 4.523611 4.435214 6.503471 4.932322 6.940492 6.969003 0.960771 0.000000 3.936583 4.763651 3.400991 6.878295 5.655040 5.301110 3.329215 3.514458 5.125519 3.864023 6.039994 5.909567 0.975329 1.558308 0.000000 2.494633 2.989980 1.442523 4.949557 4.336525 3.853170 3.926363 2.938718 4.339100 4.750421 4.018816 4.076433 2.695999 3.447920 3.042568 0.000000 2.955198 3.245704 1.997607 4.951835 3.741682 3.114389 4.051881 3.254961 3.782223 4.961256 3.991772 3.818213 2.997405 3.881035 3.197740 0.977586 0.000000 2.951864 3.653682 1.992334 5.753563 4.988649 4.501807 3.891312 3.162913 4.833365 4.643628 4.839163 4.871381 1.738456 2.473835 2.232138 0.984712 1.555434 0.000000 4.064683 4.106674 3.397036 5.293413 2.916477 2.090633 4.350718 4.039939 2.897048 5.299915 4.400130 3.806416 3.967566 4.927664 3.823690 2.801934 1.856526 3.133617 0.000000 3.898261 4.030015 3.384365 5.315696 2.858013 2.269395 3.640238 3.630237 2.514692 4.558863 4.464317 3.846248 3.726614 4.669034 3.352852 3.052085 2.263644 3.210516 0.976077 0.000000 4.972476 5.056682 4.237956 6.211896 3.675926 2.796554 5.134821 4.928857 3.659438 6.062442 5.326332 4.703352 4.223175 5.156716 4.134008 3.426246 2.478683 3.610967 0.962490 1.556728 0.000000 3.564902 3.991939 3.681575 5.501146 4.058121 4.168756 1.465048 2.639874 3.198916 2.026040 4.888412 4.536503 3.817146 4.422373 2.950430 4.185457 4.031778 4.017983 3.805391 2.906102 4.409145 0.000000 3.593491 3.736299 3.549847 4.938308 2.816222 2.833062 2.336183 2.919786 1.976482 3.138337 4.263150 3.677863 4.184896 4.992202 3.481335 3.874995 3.420880 3.957703 2.685681 1.787635 3.322060 1.445708 0.000000 4.754313 5.095930 5.005056 6.312550 4.817699 5.068837 2.350423 3.765298 3.864973 2.413949 5.840728 5.430515 4.967343 5.461918 4.026947 5.562919 5.374564 5.368364 4.914144 3.958586 5.422951 1.377814 2.326849 0.000000 4.018680 4.668574 3.825908 6.492268 4.967666 4.823671 2.381314 3.240302 4.212710 2.863577 5.760907 5.464991 2.710526 3.241517 1.752778 3.920668 3.829292 3.440242 3.801116 2.975864 4.204821 1.426842 2.294747 2.304867 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:-1.0715,.7118,-1.8066;-1.98,.317,-1.6004;-.8682,1.4859,-1.1208;-3.9298,-.8431,-1.506;-2.4214,-1.1546,1.3015;-2.1937,-.3843,1.8453;.7019,-1.0319,-1.4009;-.3504,-.0133,-1.683;-1.5571,-1.553,1.116;1.1306,-1.5107,-2.1148;-3.3204,-.2655,-1.0389;-3.1204,-.6691,-.1552;2.1714,2.4797,-.1252;2.8566,2.8776,-.6686;2.3658,1.5256,-.0689;-.5246,2.4739,-.1274;-.6656,2.1061,.7673;.4424,2.653,-.1776;-.6387,.9598,2.2274;-.0215,.2683,1.9214;-.3072,1.2742,3.0745;1.3781,-1.2541,-.1204;.3672,-1.1522,.908;1.9972,-2.4844,-.0831;2.3173,-.2133,.1454; 0.7171862 0.5642155 0.4648601 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 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 -860.030120560648 -860.030120561 1 8.574143288466e+02 -3.660646341259e+03 1.133110085659e+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 7.5967 163.21 0.0119 0.000 51 52 0.66542 51 53 -0.20836 -859.750946641 2 Singlet-A 7.7790 159.38 0.0183 0.000 50 52 0.65568 50 54 -0.19906 3 Singlet-A 7.8422 158.10 0.0361 0.000 49 52 0.67685 49 54 0.15290 4 Singlet-A 8.0535 153.95 0.0647 0.000 46 52 0.13945 48 52 0.63575 50 52 -0.10087 50 54 -0.13852 5 Singlet-A 8.1647 151.85 0.0155 0.000 46 52 0.45610 46 53 0.19585 47 52 -0.41550 47 54 -0.14094 48 52 -0.13923 6 Singlet-A 8.2440 150.39 0.0715 0.000 46 52 0.38984 46 53 0.10023 47 52 0.44127 47 54 0.16899 47 55 0.10433 48 54 0.10353 51 53 -0.21621 7 Singlet-A 8.2672 149.97 0.0086 0.000 46 52 0.13809 47 52 0.15857 51 52 0.21219 51 53 0.60393 51 55 0.13581 8 Singlet-A 8.4821 146.17 0.0233 0.000 45 52 0.63912 45 53 -0.13111 46 52 0.12168 50 54 -0.15299 9 Singlet-A 8.5268 145.41 0.0019 0.000 45 52 0.18764 48 52 0.20294 48 54 0.10862 50 52 0.17504 50 53 0.31055 50 54 0.43993 50 55 -0.19325 51 54 -0.12987 10 Singlet-A 8.6164 143.89 0.0003 0.000 44 52 0.11659 50 53 0.10761 51 54 0.66790 11 Singlet-A 8.6566 143.23 0.0036 0.000 44 52 0.65012 49 53 0.12425 50 53 -0.17052 12 Singlet-A 8.6611 143.15 0.0115 0.000 44 52 -0.14502 47 52 0.11900 49 53 0.57360 49 54 -0.28244 49 55 -0.11854 51 54 0.13287 13 Singlet-A 8.6706 142.99 0.0027 0.000 44 52 0.15368 48 53 -0.10335 49 53 0.13784 50 52 -0.11692 50 53 0.57173 50 54 -0.27624 14 Singlet-A 8.7885 141.08 0.0169 0.000 47 52 -0.11814 47 54 0.13106 47 55 0.10139 49 52 -0.17928 49 53 0.31547 49 54 0.53053 49 55 0.10936 15 Singlet-A 8.8982 139.34 0.0004 0.000 47 52 0.10915 47 54 -0.13289 48 53 0.63616 16 Singlet-A 8.9158 139.06 0.0165 0.000 47 52 -0.20917 47 53 -0.17915 47 54 0.25604 47 55 0.17977 48 53 0.12031 48 54 0.44777 49 54 -0.22322 50 54 -0.16210 17 Singlet-A 8.9913 137.89 0.0056 0.000 47 53 0.20981 47 54 -0.35301 47 55 -0.12231 48 53 -0.12399 48 54 0.39206 48 55 -0.12191 50 54 -0.17828 51 55 0.18825 18 Singlet-A 9.0053 137.68 0.0004 0.000 47 54 0.10183 48 54 -0.12156 51 53 -0.16245 51 55 0.64674 19 Singlet-A 9.0381 137.18 0.0016 0.000 42 52 -0.11412 43 52 0.24380 46 52 -0.20884 46 53 0.53063 46 55 -0.10199 47 53 -0.11510 48 53 -0.13556 20 Singlet-A 9.1513 135.48 0.0168 0.000 42 52 -0.16603 43 52 0.44045 45 53 0.43018 46 53 -0.14015 47 53 0.11860 PT3464.900S Mon Apr 24 23:26:25 2023 -24.65380 -24.64096 -24.62871 -19.18496 -19.16467 -19.15290 -19.14424 -19.14368 -19.14351 -19.13623 -6.85724 -1.19804 -1.15775 -1.14899 -1.09194 -1.05504 -1.04605 -1.03866 -1.02827 -1.02587 -1.01986 -0.59981 -0.59345 -0.58963 -0.57565 -0.56947 -0.56352 -0.55484 -0.54904 -0.52353 -0.50049 -0.49692 -0.46465 -0.45288 -0.43454 -0.42850 -0.41734 -0.41489 -0.41372 -0.40548 -0.39773 -0.38828 -0.38562 -0.36658 -0.36115 -0.35813 -0.35334 -0.34690 -0.33883 -0.33666 -0.33147 -0.02004 0.00441 0.01004 0.02653 0.04731 0.05829 0.07340 0.07614 0.08260 0.10614 0.10997 0.11219 0.12057 0.13081 0.13218 0.13576 0.14252 0.15537 0.15615 0.16152 0.16442 0.17688 0.18358 0.19291 0.19823 0.20002 0.21492 0.21839 0.22531 0.23203 0.23520 0.23720 0.24845 0.25221 0.25610 0.26321 0.27216 0.27526 0.28272 0.29089 0.29593 0.29791 0.30933 0.31286 0.31823 0.32462 0.32944 0.33476 0.33840 0.34414 0.36830 0.38316 0.39260 0.39809 0.41905 0.43409 0.43636 0.44753 0.46998 0.48111 0.49905 0.49990 0.50050 0.51604 0.52737 0.53330 0.53544 0.54065 0.55170 0.56467 0.57658 0.58981 0.59918 0.60532 0.62262 0.62868 0.63835 0.66235 0.66625 0.78973 0.91300 0.94027 0.95148 0.95670 0.96670 0.97321 0.97971 0.98722 0.99421 1.00868 1.01471 1.02367 1.02829 1.03940 1.05234 1.05493 1.07510 1.08217 1.08943 1.09510 1.10386 1.10937 1.18657 1.21833 1.23438 1.25936 1.26593 1.28560 1.29004 1.30369 1.30929 1.31897 1.33109 1.33286 1.34999 1.35344 1.37030 1.38869 1.39220 1.39472 1.40343 1.40926 1.42947 1.43130 1.44330 1.45037 1.45842 1.46980 1.48533 1.49406 1.50026 1.52162 1.53887 1.55636 1.57152 1.60723 1.62645 1.63554 1.65013 1.66141 1.67423 1.71417 1.74336 1.75494 1.76726 1.79287 1.80094 1.86870 1.87896 1.97940 1.99638 2.00678 2.02253 2.03793 2.06609 2.09866 2.10584 2.14307 2.15600 2.20846 2.22638 2.23359 2.26572 2.28033 2.30453 2.33417 2.34832 2.37084 2.40150 2.44084 2.46788 2.48483 2.50108 2.57811 2.59904 2.63587 2.67279 2.68713 2.70225 2.73543 2.74758 2.78973 2.82069 2.84167 3.03055 3.05788 3.08381 3.09367 3.11222 3.11545 3.12608 3.14147 3.15074 3.15897 3.18437 3.21895 3.24906 3.26414 3.27866 3.28734 3.29381 3.31132 3.32484 3.35265 3.49348 3.58937 3.64581 3.68786 3.70354 3.72324 3.73722 3.79184 3.80522 3.81030 3.81474 3.82499 3.83526 3.84649 3.87212 3.87679 3.87945 3.89480 3.90597 3.91687 3.92199 3.92619 3.95948 3.98687 4.09399 4.22709 4.24974 4.37878 4.66374 4.67739 4.93622 4.95289 4.97016 4.99448 5.00935 5.01761 5.08420 5.25740 5.32352 5.36925 5.38904 5.39499 5.42747 5.54982 5.59122 5.62681 5.64653 5.64980 5.67095 5.77215 5.81127 6.33569 6.34408 6.35921 6.40594 6.42884 6.46626 6.51074 6.66689 6.68611 14.56659 49.83828 49.86132 49.88551 49.89585 49.90608 49.92824 49.94524 66.83695 66.84830 66.85774 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 -0.644631 0.454485 0.468244 0.294836 -0.525470 0.288487 -0.870834 0.500527 0.275671 0.310212 -0.694225 0.401396 -0.645472 0.294116 0.315542 -0.700510 0.369916 0.402123 -0.619639 0.282432 0.296519 1.038159 -0.497213 -0.357318 -0.437353 -0.00000 -1.4082 1.8383 -1.1639 2.5917 -66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174 -1.0643 -9.4519 10.5162 13.1553 -0.6291 7.5174 -10.3119 7.2890 23.8605 7.2917 11.3728 -37.5161 6.2617 1.9922 -11.3481 -19.0631 -1264.1634 -1066.7210 -495.1511 146.7284 60.9682 91.8512 -6.4239 1.8493 81.1982 -382.3783 -299.8358 -240.2611 25.1665 -24.7765 -5.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0301206 RMSD=2.051e-09 PG=C01 [X(B1F3H14O7)] 0 0.7210251197 1.4834055152 1.4136539759 0 1.5227088479 0.9720573091 1.7594386706 0 0.8980498675 1.767727447 0.4143696153 0 3.0772024313 -0.1951094222 2.9332377586 0 2.2952360732 -1.8780657831 0.3235079655 0 2.4127993025 -1.517192432 -0.5690986135 0 -1.272783836 -0.0555573265 1.3340679457 0 -0.104130334 0.8668688462 1.4222388502 0 1.3405033214 -2.0420647719 0.3678479426 0 -1.9734402874 -0.0302260142 1.990745795 0 2.7703045797 0.0765603916 2.064146256 0 2.7041792717 -0.7287502452 1.4888367348 0 -1.4426271098 2.2822928035 -1.9253421731 0 -2.1196564351 2.9639903365 -1.9260239103 0 -1.8500561415 1.4716909781 -1.5673006013 0 1.0751247542 2.0723791806 -0.9844525505 0 1.3394346332 1.2648179479 -1.4678354782 0 0.203769422 2.3230205821 -1.3686102168 0 1.3933896856 -0.4882106318 -2.076661293 0 0.5657542318 -0.8491436422 -1.7058879681 0 1.3756959524 -0.6653146673 -3.0225518106 0 -1.6386094822 -0.890811243 0.1873822998 0 -0.4094644746 -1.4470080684 -0.3321542303 0 -2.5171600507 -1.8886009666 0.5492324875 0 -2.1878854984 -0.0978486876 -0.86398988 Gaussian 16 24-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 geom=checkguess=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:.721,1.4834,1.4137;1.5227,.9721,1.7594;.8981,1.7677,.4144;3.0772,-.1951,2.9332;2.2952,-1.8781,.3235;2.4128,-1.5172,-.5691;-1.2728,-.0556,1.3341;-.1041,.8669,1.4222;1.3405,-2.0421,.3678;-1.9734,-.0302,1.9907;2.7703,.0766,2.0641;2.7042,-.7288,1.4888;-1.4426,2.2823,-1.9253;-2.1197,2.964,-1.926;-1.8501,1.4717,-1.5673;1.0751,2.0724,-.9845;1.3394,1.2648,-1.4678;.2038,2.323,-1.3686;1.3934,-.4882,-2.0767;.5658,-.8491,-1.7059;1.3757,-.6653,-3.0226;-1.6386,-.8908,.1874;-.4095,-1.447,-.3322;-2.5172,-1.8886,.5492;-2.1879,-.0978,-.864; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF113 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 810.1171533095 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) -0.0253471167 0.000000 1.011801 0.000000 1.053919 1.683003 0.000000 3.267739 2.270800 3.866023 0.000000 3.868598 3.283580 3.905406 3.202265 0.000000 3.974543 3.522884 3.748650 3.802065 0.969947 0.000000 2.519924 3.008606 2.980391 4.636723 4.132013 4.397948 0.000000 1.030084 1.664744 1.682769 3.678559 3.807734 3.998013 1.491441 0.000000 3.729129 3.324854 3.835681 3.606743 0.969730 1.517623 3.421851 3.414762 0.000000 3.143924 3.644329 3.736717 5.140474 4.941234 5.291783 0.960618 2.149953 4.202798 0.000000 2.569416 1.565649 3.014489 0.960891 2.660089 3.098683 4.110600 3.049428 3.067626 4.745514 0.000000 2.971899 2.088503 3.263278 1.584365 1.687054 2.222980 4.036506 3.230641 2.200232 4.756046 0.991907 0.000000 4.058141 4.907906 3.349298 7.083232 6.028062 5.580304 4.014741 3.873151 5.630684 4.578783 6.207259 6.157841 0.000000 4.627640 5.551329 4.001879 7.784579 6.927999 6.516548 4.523611 4.435214 6.503471 4.932322 6.940492 6.969003 0.960771 0.000000 3.936583 4.763651 3.400991 6.878295 5.655040 5.301110 3.329215 3.514458 5.125519 3.864023 6.039994 5.909567 0.975329 1.558308 0.000000 2.494633 2.989980 1.442523 4.949557 4.336525 3.853170 3.926363 2.938718 4.339100 4.750421 4.018816 4.076433 2.695999 3.447920 3.042568 0.000000 2.955198 3.245704 1.997607 4.951835 3.741682 3.114389 4.051881 3.254961 3.782223 4.961256 3.991772 3.818213 2.997405 3.881035 3.197740 0.977586 0.000000 2.951864 3.653682 1.992334 5.753563 4.988649 4.501807 3.891312 3.162913 4.833365 4.643628 4.839163 4.871381 1.738456 2.473835 2.232138 0.984712 1.555434 0.000000 4.064683 4.106674 3.397036 5.293413 2.916477 2.090633 4.350718 4.039939 2.897048 5.299915 4.400130 3.806416 3.967566 4.927664 3.823690 2.801934 1.856526 3.133617 0.000000 3.898261 4.030015 3.384365 5.315696 2.858013 2.269395 3.640238 3.630237 2.514692 4.558863 4.464317 3.846248 3.726614 4.669034 3.352852 3.052085 2.263644 3.210516 0.976077 0.000000 4.972476 5.056682 4.237956 6.211896 3.675926 2.796554 5.134821 4.928857 3.659438 6.062442 5.326332 4.703352 4.223175 5.156716 4.134008 3.426246 2.478683 3.610967 0.962490 1.556728 0.000000 3.564902 3.991939 3.681575 5.501146 4.058121 4.168756 1.465048 2.639874 3.198916 2.026040 4.888412 4.536503 3.817146 4.422373 2.950430 4.185457 4.031778 4.017983 3.805391 2.906102 4.409145 0.000000 3.593491 3.736299 3.549847 4.938308 2.816222 2.833062 2.336183 2.919786 1.976482 3.138337 4.263150 3.677863 4.184896 4.992202 3.481335 3.874995 3.420880 3.957703 2.685681 1.787635 3.322060 1.445708 0.000000 4.754313 5.095930 5.005056 6.312550 4.817699 5.068837 2.350423 3.765298 3.864973 2.413949 5.840728 5.430515 4.967343 5.461918 4.026947 5.562919 5.374564 5.368364 4.914144 3.958586 5.422951 1.377814 2.326849 0.000000 4.018680 4.668574 3.825908 6.492268 4.967666 4.823671 2.381314 3.240302 4.212710 2.863577 5.760907 5.464991 2.710526 3.241517 1.752778 3.920668 3.829292 3.440242 3.801116 2.975864 4.204821 1.426842 2.294747 2.304867 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:-1.0715,.7118,-1.8066;-1.98,.317,-1.6004;-.8682,1.4859,-1.1208;-3.9298,-.8431,-1.506;-2.4214,-1.1546,1.3015;-2.1937,-.3843,1.8453;.7019,-1.0319,-1.4009;-.3504,-.0133,-1.683;-1.5571,-1.553,1.116;1.1306,-1.5107,-2.1148;-3.3204,-.2655,-1.0389;-3.1204,-.6691,-.1552;2.1714,2.4797,-.1252;2.8566,2.8776,-.6686;2.3658,1.5256,-.0689;-.5246,2.4739,-.1274;-.6656,2.1061,.7673;.4424,2.653,-.1776;-.6387,.9598,2.2274;-.0215,.2683,1.9214;-.3072,1.2742,3.0745;1.3781,-1.2541,-.1204;.3672,-1.1522,.908;1.9972,-2.4844,-.0831;2.3173,-.2133,.1454; 0.7171862 0.5642155 0.4648601 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= 4.67D-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 -860.035837133479 -860.073699008798 -0.037861875319 -860.073890209109 -0.000191200311 -860.074133771567 -0.000243562457 -860.074148572119 -0.000014800552 -860.074149705121 -0.000001133002 -860.074149769945 -0.000000064824 -860.074149781756 -0.000000011811 -860.074149781844 -0.000000000088 -860.074149781939 -0.000000000095 -860.074149782 10 8.572797810306e+02 -3.660843643963e+03 1.133397906957e+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. PT1415.200S Mon Apr 24 23:29:23 2023 -24.65061 -24.63794 -24.62612 -19.18337 -19.16252 -19.15221 -19.14315 -19.14297 -19.14248 -19.13272 -6.84553 -1.19324 -1.15364 -1.14475 -1.08949 -1.05198 -1.04419 -1.03609 -1.02633 -1.02327 -1.01566 -0.59718 -0.58926 -0.58691 -0.57202 -0.56742 -0.56007 -0.55277 -0.54687 -0.51950 -0.49627 -0.49295 -0.46313 -0.45176 -0.43285 -0.42711 -0.41589 -0.41332 -0.41162 -0.40443 -0.39682 -0.38653 -0.38375 -0.36484 -0.35909 -0.35667 -0.35318 -0.34648 -0.33889 -0.33602 -0.32950 -0.01949 0.00463 0.00975 0.02597 0.04638 0.05752 0.07193 0.07533 0.08167 0.10464 0.10919 0.11161 0.11973 0.12898 0.13118 0.13427 0.14120 0.15228 0.15450 0.15721 0.16173 0.17417 0.18115 0.18788 0.19355 0.19726 0.20828 0.21084 0.22101 0.22657 0.23079 0.23371 0.23707 0.24711 0.25241 0.25965 0.26469 0.26884 0.27102 0.27735 0.28285 0.29314 0.29832 0.30696 0.31188 0.31653 0.31986 0.32682 0.32808 0.33003 0.35657 0.37393 0.37941 0.38940 0.39545 0.40362 0.41830 0.42383 0.44002 0.45341 0.46111 0.46521 0.47240 0.47960 0.48591 0.49129 0.50138 0.50580 0.51268 0.51885 0.52593 0.53451 0.54253 0.55264 0.56316 0.57975 0.58707 0.59582 0.60244 0.61618 0.61729 0.62392 0.63220 0.64786 0.65237 0.67134 0.68578 0.69165 0.69434 0.71754 0.72944 0.75125 0.75699 0.76401 0.78809 0.79046 0.80197 0.82660 0.83435 0.84023 0.85096 0.86085 0.87072 0.87395 0.88604 0.89410 0.90662 0.91227 0.92095 0.92236 0.93431 0.93832 0.94796 0.95612 0.97010 0.97225 0.97463 0.98226 1.00273 1.00793 1.01924 1.02231 1.03175 1.04442 1.04726 1.05742 1.06160 1.07806 1.08134 1.08783 1.09393 1.10276 1.12223 1.13858 1.14698 1.15056 1.15159 1.16220 1.17561 1.18113 1.19273 1.20061 1.21741 1.22017 1.23236 1.24077 1.24453 1.24986 1.26616 1.27392 1.29170 1.30505 1.30553 1.31219 1.32609 1.34417 1.34803 1.35195 1.35555 1.36561 1.37031 1.37943 1.38619 1.39961 1.41291 1.42556 1.43064 1.44435 1.44635 1.46704 1.47094 1.48847 1.49884 1.51355 1.52654 1.53584 1.54443 1.55222 1.57270 1.58087 1.59538 1.59802 1.60251 1.61183 1.64273 1.64891 1.66200 1.67929 1.68483 1.69061 1.71064 1.72313 1.74381 1.75903 1.76323 1.78082 1.80064 1.82526 1.83485 1.85664 1.86693 1.86913 1.89357 1.92241 1.94015 1.98088 1.99762 2.02534 2.04440 2.06081 2.13312 2.14911 2.16806 2.19810 2.20777 2.23777 2.27143 2.28412 2.32117 2.34500 2.40256 2.42632 2.55718 2.59164 2.62292 2.65179 2.66472 2.68133 2.70972 2.72807 2.74590 2.76491 2.77584 2.79251 2.80970 2.82312 2.84253 2.85879 2.92355 2.95198 2.96375 2.99094 3.00505 3.05126 3.11394 3.14733 3.16657 3.17513 3.18666 3.19572 3.22415 3.23982 3.26371 3.27464 3.28471 3.31491 3.32929 3.33915 3.35035 3.36310 3.37090 3.38163 3.39759 3.40818 3.41844 3.43640 3.45077 3.45220 3.46086 3.46412 3.47847 3.48607 3.50510 3.52409 3.53456 3.55800 3.58153 3.60791 3.64640 3.71819 3.74126 3.76476 3.78895 3.89316 3.91020 3.91431 3.93764 3.97482 3.98457 4.03182 4.03452 4.06062 4.08158 4.10311 4.12026 4.12203 4.14230 4.15231 4.17454 4.20928 4.22694 4.27081 4.30708 4.31699 4.32696 4.33293 4.33993 4.37102 4.39417 4.60253 4.60746 4.62184 4.63160 4.63866 4.67139 4.68845 4.69149 4.70567 4.71640 4.71820 4.73252 4.73819 4.77216 4.77826 4.79173 4.80317 4.82456 4.83834 4.86010 4.88000 4.89539 4.90050 4.92922 4.95398 4.98511 4.99967 5.01722 5.03617 5.04895 5.05982 5.07791 5.09517 5.10591 5.11770 5.13061 5.13235 5.15135 5.16114 5.17116 5.18486 5.18980 5.19783 5.21920 5.23817 5.24226 5.25158 5.25817 5.27572 5.28693 5.30343 5.31857 5.32675 5.33248 5.37075 5.38092 5.39223 5.41552 5.41749 5.43657 5.45000 5.46128 5.46264 5.47387 5.48471 5.49339 5.52502 5.53824 5.54350 5.56257 5.57407 5.58293 5.58648 5.60327 5.61823 5.64375 5.64553 5.70381 5.74046 5.74217 5.74905 5.77168 5.78157 5.78893 5.81278 5.84011 5.88049 5.89869 5.92982 6.08489 6.43299 6.46545 6.50227 6.54313 6.56500 6.58290 6.65636 6.66411 6.66621 6.67933 6.68553 6.69336 6.71651 6.73931 6.74638 6.76107 6.81569 6.86830 6.87763 6.92265 6.93180 6.95820 6.96698 6.97413 6.99456 6.99948 7.01572 7.02209 7.02860 7.03646 7.06374 7.09247 7.12926 7.15130 7.18936 7.23565 7.35019 7.39273 7.41204 7.44846 7.46687 7.68832 8.03080 8.08275 14.33432 14.34087 14.34341 14.37208 14.38173 14.39259 14.39535 14.40379 14.41503 14.41608 14.42185 14.42425 14.42951 14.43539 14.44216 14.44869 14.45821 14.46740 14.48458 14.50482 14.57547 14.64846 14.65511 14.66245 14.66488 14.67194 14.68160 14.81472 14.86021 14.99148 15.02349 15.03767 15.04233 15.06856 15.08404 16.00980 19.35355 19.36315 19.37294 19.37620 19.39285 19.39680 19.42351 19.44925 19.47102 19.48045 19.53747 19.58805 19.61641 19.65152 19.68635 49.97738 49.98172 50.01097 50.02075 50.03008 50.06356 50.16825 66.99001 67.06810 67.09700 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 -0.818439 0.502691 0.582872 0.239025 -0.571896 0.279418 -0.943951 0.633050 0.294442 0.230969 -0.701041 0.456367 -0.658411 0.242504 0.397677 -0.707791 0.346988 0.394071 -0.596161 0.311467 0.256352 1.250356 -0.436293 -0.436805 -0.547461 -0.00000 -1.6348 1.9652 -1.1077 2.7860 -65.7348 -73.7792 -54.6771 12.6401 -0.4982 7.1548 -1.0044 -9.0489 10.0533 12.6401 -0.4982 7.1548 -12.2184 8.9530 22.8732 6.4995 11.3277 -36.0414 5.2075 2.3954 -10.7140 -18.1276 -1258.2177 -1055.7870 -495.5257 141.5016 60.5618 90.5783 -7.3706 2.0238 79.2808 -379.5231 -297.5283 -239.1161 23.2407 -23.9031 -5.7362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF113 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741498 RMSD=2.252e-09 Dipole=0.6858915,0.8336423,0.1897521 Quadrupole=-4.173967,-6.0535626,10.2275296,-9.3359068,0.6324371,0.8341024 PG=C01 [X(B1F3H14O7)] 0 0.7210251197 1.4834055152 1.4136539759 0 1.5227088479 0.9720573091 1.7594386706 0 0.8980498675 1.767727447 0.4143696153 0 3.0772024313 -0.1951094222 2.9332377586 0 2.2952360732 -1.8780657831 0.3235079655 0 2.4127993025 -1.517192432 -0.5690986135 0 -1.272783836 -0.0555573265 1.3340679457 0 -0.104130334 0.8668688462 1.4222388502 0 1.3405033214 -2.0420647719 0.3678479426 0 -1.9734402874 -0.0302260142 1.990745795 0 2.7703045797 0.0765603916 2.064146256 0 2.7041792717 -0.7287502452 1.4888367348 0 -1.4426271098 2.2822928035 -1.9253421731 0 -2.1196564351 2.9639903365 -1.9260239103 0 -1.8500561415 1.4716909781 -1.5673006013 0 1.0751247542 2.0723791806 -0.9844525505 0 1.3394346332 1.2648179479 -1.4678354782 0 0.203769422 2.3230205821 -1.3686102168 0 1.3933896856 -0.4882106318 -2.076661293 0 0.5657542318 -0.8491436422 -1.7058879681 0 1.3756959524 -0.6653146673 -3.0225518106 0 -1.6386094822 -0.890811243 0.1873822998 0 -0.4094644746 -1.4470080684 -0.3321542303 0 -2.5171600507 -1.8886009666 0.5492324875 0 -2.1878854984 -0.0978486876 -0.86398988