Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF2 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:.3241,1.9014,1.467;1.1226,1.2572,1.5991;.4411,2.2929,.5292;2.6776,.4429,.6915;1.4299,-1.4433,-1.7988;1.423,-1.9172,-.9515;-1.6423,.417,1.2599;-.5383,1.313,1.4284;.5113,-1.1792,-1.9239;-2.4444,.5835,1.7588;2.2529,.2793,1.5516;1.8831,-.6225,1.4815;1.0599,-2.1616,.9416;1.1789,-2.9854,1.419;.0933,-2.0353,.8337;.6552,2.5855,-.9712;1.4424,2.0488,-1.1988;-.0845,2.1409,-1.3993;2.7084,.7691,-1.2095;2.2707,-.0722,-1.5147;3.5105,.8742,-1.725;-1.8892,-.4094,.0683;-1.4674,-1.7464,.3308;-3.2162,-.4017,-.273;-1.0811,.0759,-.9817; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071779/Gau-15339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071779/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2/op #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/ CONF2 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 4 5 5 5 6 7 7 7 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 13 8 10 22 12 14 15 23 17 18 19 20 21 23 24 25 1.0344 1.0229 1.0448 1.4954 1.5436 0.9731 1.929 0.9708 0.9639 1.6333 1.9431 1.4317 0.9591 1.471 0.9772 0.9596 0.9807 1.665 0.9795 0.9633 1.8002 0.9962 0.9592 1.4263 1.3702 1.411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 11 6 6 9 5 8 8 10 2 2 4 6 6 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 19 9 20 20 13 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 105.4969 106.934 106.027 155.0251 103.904 105.1677 106.4528 155.9247 118.3576 125.1895 112.2407 104.3557 108.6478 104.8878 124.7132 93.481 106.7126 103.5015 103.7658 105.1314 162.9471 95.9186 98.7478 124.1632 107.0458 120.8827 107.1758 109.1429 111.1696 108.2671 109.7237 106.8582 111.5539 119.697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 13 5 1 1 1 13 5 2 3 8 15 20 2 3 8 15 20 11 16 7 23 19 11 16 7 23 19 9 4 5 1 7 9 4 5 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9774 173.3647 179.0538 171.9818 176.6762 171.505 180.0983 168.3719 176.4587 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 20 6 6 6 9 9 9 5 5 8 8 8 10 10 10 6 14 3 18 16 16 16 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 13 13 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 6 6 19 19 19 19 19 19 13 13 22 22 22 22 22 22 23 23 17 17 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 13 13 4 17 21 4 17 21 14 15 23 24 25 23 24 25 22 22 19 19 4 20 21 15 15 15 132.2931 -72.0141 -117.2326 38.4601 2.7651 -106.9936 113.0245 3.2659 1.7404 109.6945 -108.6306 -0.6764 -44.4653 69.712 47.0706 -61.2376 -178.9814 -53.3244 58.3551 -10.0592 -107.2994 119.5582 98.3869 1.1467 -131.9957 172.4998 59.3817 101.054 -137.7801 -14.9126 -102.5625 18.6034 141.4709 -76.1422 157.8592 26.7375 -81.8306 -31.8431 69.2096 -167.8836 -55.3169 -177.3589 61.5474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 823.9782563964 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00216 0.00582 0.00664 0.00816 0.00913 0.01111 0.01370 0.01535 0.01917 0.02022 0.02551 0.02908 0.03121 0.03221 0.03906 0.04216 0.04490 0.04880 0.04970 0.05282 0.05648 0.05865 0.06264 0.06380 0.06666 0.06954 0.07165 0.07919 0.08431 0.08978 0.09063 0.09419 0.10029 0.10750 0.11260 0.11366 0.11462 0.12043 0.12954 0.13512 0.14643 0.15269 0.15759 0.16959 0.18671 0.19840 0.21743 0.23448 0.28090 0.34887 0.38834 0.39404 0.40861 0.41659 0.43247 0.46251 0.50465 0.50579 0.50928 0.51872 0.52444 0.53400 0.54588 0.54906 0.55483 0.55652 0.55744 0.61336 -2.55258668e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.94501 1.93661 1.96216 2.89019 2.93428 1.84515 3.58322 1.83649 1.83554 3.14008 3.72248 2.77153 1.81520 2.77217 1.84887 1.81832 1.85381 3.21174 1.84954 1.83357 3.51149 1.88535 1.81831 2.70749 2.59948 2.72668 1.82400 1.88030 1.82749 2.73831 1.81364 1.89671 1.87318 2.65756 2.13249 2.15029 1.95419 1.85112 1.94120 1.84224 2.22397 1.59797 1.86773 1.83834 1.76375 1.82920 2.77650 1.66652 1.68310 2.21819 1.77965 2.14838 1.87740 1.91431 1.94750 1.87735 1.92917 1.84884 1.94340 2.23634 2.99731 3.00969 3.00393 3.03668 2.91187 3.04058 2.95188 3.19789 2.86793 3.08049 2.39776 -1.11555 -1.98819 0.78169 0.09444 -1.86532 1.99073 0.03097 -0.13345 1.73583 -2.05791 -0.18863 -0.76797 1.29341 0.75783 -1.03523 -3.09086 -0.83018 1.16041 -0.35238 -2.01942 1.95244 1.55540 -0.11163 -2.42296 3.01964 1.04890 1.61227 -2.52717 -0.39085 -1.84579 0.29795 2.43427 -1.25218 2.80250 0.65314 -1.19948 -0.61733 1.08932 -3.09207 -1.01089 3.11775 1.01040 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00017 -0.00000 0.00002 -0.00054 0.00020 0.00004 -0.00017 -0.00003 0.00001 -0.00024 0.00101 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00031 0.00000 0.00003 -0.00007 0.00006 0.00001 -0.00010 0.00002 0.00010 0.00012 0.00005 0.00013 -0.00013 0.00003 0.00017 -0.00074 -0.00035 -0.00004 -0.00043 -0.00005 -0.00033 -0.00006 0.00008 0.00027 -0.00033 0.00000 -0.00028 -0.00064 -0.00005 -0.00015 0.00016 0.00015 -0.00073 0.00039 0.00033 -0.00013 -0.00004 0.00001 0.00003 0.00009 -0.00005 -0.00004 -0.00005 0.00005 0.00020 0.00015 0.00004 0.00057 -0.00001 0.00012 -0.00017 -0.00003 0.00038 0.00122 -0.00063 0.00147 -0.00039 -0.00003 0.00007 0.00019 0.00030 0.00033 0.00006 0.00016 -0.00010 -0.00119 -0.00138 0.00167 0.00124 0.00166 -0.00114 -0.00190 0.00025 0.00002 -0.00049 0.00015 -0.00008 -0.00060 0.00120 0.00138 0.00043 0.00052 0.00049 -0.00130 -0.00121 -0.00123 -0.00094 -0.00108 -0.00009 0.00073 -0.00059 -0.00035 0.00003 0.00041 0.00037 0.00040 0.00002 0.00000 -0.00002 -0.00006 -0.00011 -0.00002 0.00012 -0.00003 -0.00002 0.00012 0.00072 0.00009 0.00000 -0.00005 -0.00003 -0.00001 -0.00004 0.00046 -0.00004 -0.00001 0.00046 -0.00005 -0.00001 0.00001 -0.00003 0.00009 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00015 0.00043 -0.00010 -0.00010 0.00000 -0.00002 0.00010 0.00018 -0.00003 0.00005 0.00012 -0.00003 -0.00013 0.00019 0.00007 -0.00004 -0.00005 -0.00004 -0.00006 -0.00017 0.00017 0.00007 -0.00001 -0.00000 0.00003 0.00002 0.00003 -0.00007 0.00018 -0.00013 0.00018 -0.00005 -0.00027 -0.00026 -0.00008 0.00006 -0.00016 -0.00019 -0.00012 0.00009 -0.00026 0.00012 -0.00023 0.00024 0.00018 0.00020 0.00015 -0.00030 -0.00019 -0.00032 -0.00020 0.00012 0.00036 -0.00036 -0.00018 -0.00021 -0.00010 0.00047 -0.00032 -0.00024 -0.00042 -0.00009 -0.00002 -0.00020 -0.00000 -0.00008 0.00015 0.00017 0.00010 -0.00026 -0.00024 -0.00031 0.00009 0.00001 0.00034 0.00015 -0.00010 -0.00018 -0.00012 0.00023 0.00022 0.00027 0.00019 -0.00000 -0.00001 -0.00060 0.00010 0.00002 -0.00005 -0.00006 -0.00001 -0.00012 0.00173 0.00011 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00077 -0.00004 0.00002 0.00039 0.00001 -0.00000 -0.00008 -0.00001 0.00020 0.00016 0.00003 0.00012 -0.00011 0.00006 0.00032 -0.00031 -0.00045 -0.00014 -0.00042 -0.00007 -0.00023 0.00012 0.00004 0.00032 -0.00021 -0.00003 -0.00041 -0.00045 0.00002 -0.00019 0.00011 0.00011 -0.00079 0.00022 0.00050 -0.00005 -0.00006 0.00000 0.00006 0.00012 -0.00002 -0.00011 0.00013 -0.00008 0.00038 0.00009 -0.00023 0.00032 -0.00009 0.00018 -0.00033 -0.00022 0.00026 0.00131 -0.00089 0.00158 -0.00062 0.00020 0.00025 0.00040 0.00045 0.00002 -0.00013 -0.00015 -0.00031 -0.00107 -0.00102 0.00131 0.00106 0.00145 -0.00123 -0.00143 -0.00006 -0.00022 -0.00092 0.00006 -0.00010 -0.00080 0.00119 0.00130 0.00058 0.00069 0.00059 -0.00156 -0.00145 -0.00154 -0.00085 -0.00107 0.00025 0.00088 -0.00070 -0.00053 -0.00009 0.00063 0.00059 0.00067 1.94520 1.93661 1.96215 2.88959 2.93438 1.84518 3.58316 1.83643 1.83553 3.13996 3.72421 2.77164 1.81521 2.77214 1.84886 1.81832 1.85376 3.21251 1.84950 1.83358 3.51188 1.88536 1.81831 2.70740 2.59948 2.72687 1.82416 1.88033 1.82761 2.73820 1.81369 1.89703 1.87287 2.65711 2.13234 2.14986 1.95412 1.85089 1.94132 1.84228 2.22429 1.59776 1.86770 1.83793 1.76330 1.82922 2.77632 1.66663 1.68321 2.21739 1.77987 2.14888 1.87735 1.91426 1.94750 1.87741 1.92929 1.84882 1.94329 2.23647 2.99723 3.01007 3.00403 3.03645 2.91219 3.04049 2.95206 3.19756 2.86771 3.08074 2.39907 -1.11644 -1.98660 0.78108 0.09464 -1.86506 1.99113 0.03142 -0.13343 1.73570 -2.05806 -0.18894 -0.76904 1.29239 0.75915 -1.03417 -3.08941 -0.83141 1.15898 -0.35245 -2.01964 1.95152 1.55546 -0.11173 -2.42376 3.02083 1.05019 1.61285 -2.52648 -0.39026 -1.84735 0.29650 2.43273 -1.25303 2.80143 0.65339 -1.19861 -0.61803 1.08878 -3.09216 -1.01025 3.11834 1.01107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.001350 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.275143e-07 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 4 5 5 5 6 7 7 7 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 13 8 10 22 12 14 15 23 17 18 19 20 21 23 24 25 1.0293 1.0248 1.0383 1.5294 1.5528 0.9764 1.8962 0.9718 0.9713 1.6617 1.9699 1.4666 0.9606 1.467 0.9784 0.9622 0.981 1.6996 0.9787 0.9703 1.8582 0.9977 0.9622 1.4327 1.3756 1.4429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 11 6 6 9 5 8 8 10 2 2 4 6 6 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 19 9 20 20 13 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.5075 107.7333 104.7072 156.8937 103.9136 108.6735 107.3253 152.2671 122.1825 123.2024 111.9669 106.0611 111.2225 105.5526 127.4239 91.557 107.0131 105.3292 101.0555 104.8057 159.082 95.4847 96.4348 127.0927 101.9663 123.093 107.5674 109.6819 111.5835 107.5644 110.5334 105.9308 111.3487 128.1329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 13 5 1 1 1 13 2 3 8 15 20 2 3 8 15 11 16 7 23 19 11 16 7 23 9 4 5 1 7 9 4 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4426 172.1127 173.989 166.8378 174.2124 169.1302 183.2259 164.3201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 20 6 6 6 9 9 9 5 5 8 8 8 10 10 10 6 14 3 18 16 16 16 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 13 13 16 16 17 17 17 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 6 6 19 19 19 19 19 19 13 13 22 22 22 22 22 22 23 23 17 17 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 13 13 4 17 21 4 17 21 14 15 23 24 25 23 24 25 22 22 19 19 4 20 21 15 15 137.3815 -63.9162 -113.9146 44.7877 5.4109 -106.8748 114.0604 1.7747 -7.646 99.4556 -117.9095 -10.8078 -44.0012 74.107 43.4206 -59.3143 -177.0933 -47.5659 66.4864 -20.1901 -115.7041 111.8666 89.1179 -6.3961 -138.8254 173.0124 60.0975 92.3765 -144.7962 -22.3941 -105.7561 17.0713 139.4734 -71.7449 160.5715 37.4224 -68.7253 -35.3707 62.4133 -177.1626 -57.9195 178.6339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271049663 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:.3241,1.9014,1.467;1.1226,1.2572,1.5991;.4411,2.2929,.5292;2.6776,.4429,.6915;1.4299,-1.4433,-1.7988;1.423,-1.9172,-.9515;-1.6423,.417,1.2599;-.5384,1.313,1.4283;.5113,-1.1792,-1.9239;-2.4444,.5835,1.7588;2.2529,.2793,1.5516;1.8831,-.6225,1.4815;1.0599,-2.1616,.9416;1.1789,-2.9854,1.419;.0933,-2.0353,.8337;.6552,2.5855,-.9712;1.4424,2.0488,-1.1988;-.0845,2.1409,-1.3993;2.7084,.7691,-1.2095;2.2707,-.0722,-1.5147;3.5105,.8742,-1.725;-1.8892,-.4094,.0683;-1.4674,-1.7464,.3308;-3.2162,-.4017,-.273;-1.0811,.0759,-.9817; 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0.8372363 0.5596038 0.4959731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 1.69D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.46474619e+00 5.53482514e-01 5.89522024e-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 0.001088993 0.001902425 0.000946672 -0.001923714 0.001631661 0.000008338 -0.000287828 -0.000660094 0.001883368 0.001309290 0.000193564 -0.002325425 0.002038986 0.000563283 -0.000930181 -0.000331083 -0.002013199 0.002740350 0.000645205 0.001763112 0.002363687 0.000138261 -0.000557396 -0.000624255 -0.005172329 0.001131266 -0.000177107 -0.001896597 -0.000631405 0.000362947 0.001133854 0.000032052 0.001362142 -0.000058003 -0.002388211 -0.000199955 0.003075787 0.002529699 -0.001414576 0.000329279 -0.002569058 0.001375897 -0.003048356 -0.000784359 0.000099425 0.000874478 0.002435865 0.000661237 0.001057529 -0.000890015 -0.000908003 -0.003130828 -0.002445645 -0.002020515 -0.000403849 0.002422753 0.003299178 0.000110877 -0.001671638 -0.001398194 0.002773771 0.000408705 -0.001780418 -0.002471099 0.000545637 0.001712891 0.003172428 -0.006130252 0.002036175 -0.008051196 0.000728362 -0.000934661 0.009026142 0.004452888 -0.006139020 0.009026142 0.002466794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.035825196658 -860.035826610290 -0.000001413631 -860.035826584803 0.000000025486 -860.035826643695 -0.000000058892 -860.035826644025 -0.000000000330 -860.035826644130 -0.000000000104 -860.035826644151 -0.000000000021 -860.035826644 7 8.574066436091e+02 -3.694120058281e+03 1.149608664274e+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) PT11035.800S Mon Apr 24 20:39:50 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 -0.673846 0.452464 0.419374 0.322902 -0.552296 0.321264 -0.880328 0.542413 0.284834 0.313775 -0.597211 0.363679 -0.701419 0.318415 0.302399 -0.563907 0.369051 0.277673 -0.792149 0.418572 0.318939 0.978021 -0.412519 -0.342129 -0.487970 -0.00000 -24.65411 -24.64773 -24.63313 -19.19232 -19.16721 -19.16010 -19.15307 -19.15069 -19.14253 -19.14115 -6.86159 -1.20138 -1.16034 -1.15461 -1.10094 -1.05848 -1.05219 -1.04248 -1.03682 -1.02762 -1.02425 -0.60082 -0.59312 -0.58846 -0.58197 -0.57784 -0.56186 -0.56109 -0.55038 -0.52850 -0.50892 -0.50107 -0.46517 -0.45920 -0.44439 -0.43405 -0.42712 -0.42390 -0.41609 -0.41358 -0.39803 -0.39378 -0.39225 -0.37133 -0.36539 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33670 -0.02253 0.00540 0.00789 0.03383 0.04307 0.06522 0.06995 0.07066 0.09272 0.09629 0.10550 0.11520 0.12062 0.12751 0.13719 0.14429 0.15040 0.15152 0.15727 0.16183 0.18211 0.18431 0.18941 0.19946 0.20554 0.21014 0.21107 0.21426 0.21996 0.22355 0.23171 0.23320 0.23878 0.24444 0.24733 0.25504 0.26468 0.26740 0.27449 0.28417 0.29186 0.30581 0.31186 0.31769 0.31984 0.32735 0.33125 0.34607 0.35254 0.36273 0.37519 0.38789 0.39413 0.41510 0.42066 0.42613 0.44742 0.45649 0.47536 0.47989 0.49242 0.49781 0.50832 0.51771 0.52958 0.54066 0.54768 0.55077 0.55342 0.56862 0.57311 0.58703 0.60975 0.61909 0.62419 0.64123 0.64288 0.66353 0.69179 0.76291 0.91720 0.92124 0.92691 0.93213 0.93704 0.95171 0.96624 0.97360 0.97666 0.99587 0.99977 1.00484 1.01749 1.02656 1.03233 1.03579 1.05758 1.06855 1.07741 1.08352 1.10415 1.14785 1.18596 1.20327 1.23632 1.26018 1.26789 1.28271 1.28625 1.30106 1.31341 1.32591 1.33975 1.35688 1.36430 1.36740 1.37839 1.38445 1.39374 1.40305 1.42544 1.43259 1.43651 1.44642 1.46292 1.47117 1.48588 1.49118 1.50129 1.51168 1.51712 1.52454 1.55260 1.57176 1.59162 1.60531 1.62536 1.63461 1.64062 1.67582 1.69564 1.70472 1.71201 1.75230 1.76133 1.78797 1.80407 1.81565 1.86888 1.98473 2.00993 2.01463 2.04386 2.05689 2.06603 2.08311 2.13848 2.15282 2.17508 2.18662 2.21904 2.24507 2.28025 2.29092 2.29907 2.34795 2.37574 2.38706 2.43506 2.45459 2.49172 2.49799 2.58147 2.60208 2.61781 2.64624 2.68180 2.70365 2.72238 2.76788 2.78941 2.82722 2.84028 2.90885 3.03937 3.04544 3.06956 3.09192 3.10609 3.11674 3.12283 3.13111 3.13524 3.14622 3.16166 3.16546 3.22186 3.26760 3.28303 3.29767 3.30217 3.31579 3.33186 3.34291 3.47642 3.53330 3.63287 3.64817 3.69462 3.70542 3.73729 3.79103 3.80293 3.80929 3.81582 3.83547 3.84194 3.85529 3.85947 3.87320 3.87919 3.88820 3.89482 3.90609 3.91944 3.92175 3.96186 3.98932 4.09017 4.22445 4.24096 4.36341 4.64370 4.66979 4.95790 4.96712 4.97466 4.98611 5.00584 5.01633 5.16517 5.28319 5.35131 5.39030 5.39465 5.43455 5.45427 5.54321 5.61632 5.62172 5.64065 5.64375 5.66122 5.69670 5.77660 6.32350 6.34016 6.36547 6.41430 6.42173 6.46943 6.52217 6.61615 6.66316 14.55117 49.87393 49.87973 49.89178 49.91242 49.91957 49.93374 49.94526 66.83535 66.84035 66.84759 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 -0.642894 0.459177 0.403694 0.330672 -0.570648 0.313195 -0.865665 0.529649 0.296534 0.317755 -0.622649 0.369392 -0.690986 0.324636 0.300102 -0.558740 0.356447 0.286238 -0.774064 0.400410 0.324584 1.008888 -0.432506 -0.345161 -0.518058 -0.00000 -1.36609873e+00 6.04090701e-01 7.17238416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4723 1.5354 1.8230 4.2116 -67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284 -0.4293 3.4248 -2.9954 -4.5114 11.8659 4.3284 -61.9608 53.6659 -5.7156 11.9696 -8.9787 -5.3137 9.6291 2.4252 26.3342 -7.7885 -1279.1785 -766.9040 -617.2125 -20.7249 169.8861 -38.1285 68.3883 31.0693 36.6506 -376.8936 -320.8944 -234.4825 -22.5955 -11.2836 0.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0358266 2.727E-9 2.183E-5 -0.3900277,0.6086059,-0.2185781,-4.4200944,-7.9172971,-4.7644727 C01 [X(B1F3H14O7)] 1.5363731 -0.2584659 0.5642123 -0.000013086 0.000023479 -0.000020815 0.000026944 -0.000021102 0.000021162 0.000019137 -0.000006971 0.000009379 0.000026319 0.000003612 0.000005485 0.000004578 0.000025061 0.000043236 -0.000000327 -0.000004254 -0.000059832 0.000003138 -0.000052847 -0.000012509 0.000002459 0.000012148 -0.000001432 0.000003010 -0.000024042 -0.000010989 -0.000002783 0.000013735 -0.000000601 -0.000041489 -0.000008396 -0.000006261 0.000014896 0.000012839 0.000003267 -0.000016974 -0.000006710 0.000029636 -0.000002657 0.000004712 0.000000729 0.000043060 -0.000012380 0.000021283 -0.000006933 -0.000012236 -0.000022965 -0.000031001 0.000011581 0.000034858 0.000004762 0.000011259 -0.000011750 -0.000010064 -0.000015797 -0.000046814 0.000011710 0.000016082 -0.000003448 0.000014288 -0.000010037 0.000028353 -0.000045405 0.000003707 0.000052833 -0.000027431 0.000003856 -0.000010310 0.000010490 0.000007729 -0.000002813 0.000013359 0.000024972 -0.000039681 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:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF2 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:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; Optimization 7H2O-BF3/ CONF2 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/CONF2/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 4 5 5 5 6 7 7 7 11 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 19 6 9 20 13 8 10 22 12 14 15 23 17 18 19 20 21 23 24 25 1.0293 1.0248 1.0383 1.5294 1.5528 0.9764 1.8962 0.9718 0.9713 1.6617 1.9699 1.4666 0.9606 1.467 0.9784 0.9622 0.981 1.6996 0.9787 0.9703 1.8582 0.9977 0.9622 1.4327 1.3756 1.4429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 11 6 6 9 5 8 8 10 2 2 4 6 6 14 3 3 17 16 4 4 4 17 17 20 7 7 7 23 23 24 15 1 1 1 4 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 19 9 20 20 13 10 22 22 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 22 104.5075 107.7333 104.7072 156.8937 103.9136 108.6735 107.3253 152.2671 122.1825 123.2024 111.9669 106.0611 111.2225 105.5526 127.4239 91.557 107.0131 105.3292 101.0555 104.8057 159.082 95.4847 96.4348 127.0927 101.9663 123.093 107.5674 109.6819 111.5835 107.5644 110.5334 105.9308 111.3487 128.1329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 13 5 1 1 1 13 5 2 3 8 15 20 2 3 8 15 20 11 16 7 23 19 11 16 7 23 19 9 4 5 1 7 9 4 5 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4426 172.1127 173.989 166.8378 174.2124 169.1302 183.2259 164.3201 176.4988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 20 6 6 6 9 9 9 5 5 8 8 8 10 10 10 6 14 3 18 16 16 16 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 13 13 16 16 17 17 17 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 19 19 19 6 6 19 19 19 19 19 19 13 13 22 22 22 22 22 22 23 23 17 17 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 12 17 20 21 13 13 4 17 21 4 17 21 14 15 23 24 25 23 24 25 22 22 19 19 4 20 21 15 15 15 137.3815 -63.9162 -113.9146 44.7877 5.4109 -106.8748 114.0604 1.7747 -7.646 99.4556 -117.9095 -10.8078 -44.0012 74.107 43.4206 -59.3143 -177.0933 -47.5659 66.4864 -20.1901 -115.7041 111.8666 89.1179 -6.3961 -138.8254 173.0124 60.0975 92.3765 -144.7962 -22.3941 -105.7561 17.0713 139.4734 -71.7449 160.5715 37.4224 -68.7253 -35.3707 62.4133 -177.1626 -57.9195 178.6339 57.8915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00065 0.00085 0.00091 0.00131 0.00236 0.00256 0.00415 0.00467 0.00563 0.00633 0.00835 0.00945 0.01018 0.01151 0.01300 0.01404 0.01476 0.01505 0.01750 0.01827 0.01958 0.02171 0.02198 0.02415 0.02564 0.02742 0.03071 0.03209 0.03409 0.03480 0.03701 0.04173 0.04402 0.05357 0.05673 0.06024 0.06297 0.07071 0.07253 0.07701 0.07995 0.08604 0.09052 0.09796 0.10934 0.14378 0.15115 0.18324 0.20120 0.26130 0.27757 0.31554 0.33277 0.33976 0.37055 0.39583 0.40932 0.44700 0.46350 0.47515 0.48099 0.49826 0.50172 0.50623 0.52858 0.53960 0.54405 0.54471 Angle between quadratic step and forces= 72.84 degrees. 1 2 3 0.00198370 0.00000997 0.00000000 0.00000807 0.00000426 0.00000426 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.94501 1.93661 1.96216 2.89019 2.93428 1.84515 3.58322 1.83649 1.83554 3.14008 3.72248 2.77153 1.81520 2.77217 1.84887 1.81832 1.85381 3.21174 1.84954 1.83357 3.51149 1.88535 1.81831 2.70749 2.59948 2.72668 1.82400 1.88030 1.82749 2.73831 1.81364 1.89671 1.87318 2.65756 2.13249 2.15029 1.95419 1.85112 1.94120 1.84224 2.22397 1.59797 1.86773 1.83834 1.76375 1.82920 2.77650 1.66652 1.68310 2.21819 1.77965 2.14838 1.87740 1.91431 1.94750 1.87735 1.92917 1.84884 1.94340 2.23634 2.99731 3.00969 3.00393 3.03668 2.91187 3.04058 2.95188 3.19789 2.86793 3.08049 2.39776 -1.11555 -1.98819 0.78169 0.09444 -1.86532 1.99073 0.03097 -0.13345 1.73583 -2.05791 -0.18863 -0.76797 1.29341 0.75783 -1.03523 -3.09086 -0.83018 1.16041 -0.35238 -2.01942 1.95244 1.55540 -0.11163 -2.42296 3.01964 1.04890 1.61227 -2.52717 -0.39085 -1.84579 0.29795 2.43427 -1.25218 2.80250 0.65314 -1.19948 -0.61733 1.08932 -3.09207 -1.01089 3.11775 1.01040 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00015 0.00005 -0.00105 0.00039 0.00002 0.00025 -0.00024 0.00001 0.00048 0.00687 0.00018 0.00004 0.00004 0.00000 -0.00001 -0.00021 0.00316 -0.00016 -0.00001 0.00194 -0.00018 -0.00002 -0.00033 0.00001 0.00046 0.00029 -0.00041 0.00035 -0.00044 0.00032 0.00162 0.00136 -0.00319 -0.00227 -0.00064 -0.00052 0.00009 -0.00007 0.00018 0.00150 -0.00171 -0.00009 -0.00071 0.00031 0.00015 -0.00046 0.00057 -0.00010 -0.00241 -0.00055 0.00210 0.00015 -0.00025 -0.00016 0.00048 0.00049 -0.00023 -0.00033 -0.00094 -0.00028 0.00048 0.00053 0.00035 -0.00040 0.00056 0.00038 -0.00172 -0.00226 0.00023 0.00641 -0.00532 0.00696 -0.00477 -0.00009 -0.00027 0.00027 0.00009 0.00041 0.00058 0.00058 0.00075 0.00115 0.00119 -0.00103 -0.00054 0.00061 -0.00394 -0.00155 -0.00211 -0.00264 -0.00498 -0.00062 -0.00115 -0.00349 0.00280 0.00383 0.00392 0.00425 0.00406 -0.00786 -0.00753 -0.00772 -0.00659 -0.00684 -0.00001 -0.00015 -0.00048 -0.00053 0.00051 0.00760 0.00765 0.00792 0.00028 -0.00015 0.00005 -0.00105 0.00039 0.00002 0.00025 -0.00024 0.00001 0.00048 0.00687 0.00018 0.00004 0.00004 0.00000 -0.00001 -0.00022 0.00316 -0.00016 -0.00001 0.00195 -0.00018 -0.00002 -0.00033 0.00001 0.00046 0.00029 -0.00041 0.00035 -0.00044 0.00032 0.00163 0.00136 -0.00318 -0.00229 -0.00066 -0.00054 0.00008 -0.00007 0.00018 0.00150 -0.00171 -0.00009 -0.00071 0.00031 0.00015 -0.00046 0.00057 -0.00010 -0.00241 -0.00055 0.00210 0.00015 -0.00025 -0.00017 0.00049 0.00049 -0.00024 -0.00033 -0.00095 -0.00028 0.00047 0.00053 0.00035 -0.00041 0.00056 0.00038 -0.00172 -0.00227 0.00023 0.00640 -0.00532 0.00695 -0.00477 -0.00009 -0.00027 0.00027 0.00009 0.00041 0.00058 0.00058 0.00075 0.00115 0.00119 -0.00103 -0.00054 0.00061 -0.00395 -0.00155 -0.00210 -0.00264 -0.00498 -0.00061 -0.00115 -0.00349 0.00280 0.00383 0.00391 0.00425 0.00406 -0.00786 -0.00753 -0.00772 -0.00659 -0.00684 -0.00001 -0.00015 -0.00048 -0.00053 0.00051 0.00760 0.00765 0.00792 1.94529 1.93647 1.96221 2.88914 2.93467 1.84518 3.58347 1.83625 1.83555 3.14057 3.72935 2.77171 1.81524 2.77221 1.84887 1.81831 1.85360 3.21490 1.84938 1.83355 3.51344 1.88518 1.81829 2.70716 2.59949 2.72714 1.82429 1.87989 1.82784 2.73787 1.81395 1.89834 1.87454 2.65438 2.13020 2.14963 1.95365 1.85120 1.94113 1.84242 2.22547 1.59626 1.86764 1.83763 1.76406 1.82935 2.77605 1.66709 1.68300 2.21578 1.77910 2.15047 1.87756 1.91407 1.94733 1.87784 1.92966 1.84860 1.94307 2.23539 2.99703 3.01017 3.00446 3.03703 2.91146 3.04114 2.95226 3.19617 2.86566 3.08072 2.40416 -1.12086 -1.98123 0.77693 0.09435 -1.86559 1.99100 0.03106 -0.13303 1.73641 -2.05733 -0.18788 -0.76682 1.29460 0.75680 -1.03577 -3.09025 -0.83413 1.15885 -0.35449 -2.02206 1.94746 1.55479 -0.11279 -2.42645 3.02244 1.05273 1.61619 -2.52292 -0.38679 -1.85366 0.29042 2.42655 -1.25878 2.79566 0.65314 -1.19964 -0.61782 1.08879 -3.09156 -1.00329 3.12540 1.01832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.009860 0.001985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.766799e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.0964449173 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) -0.0275211632 0.000000 1.029257 0.000000 1.024812 1.624216 0.000000 2.919234 2.029489 2.918994 0.000000 4.652795 4.194232 4.335077 3.248613 0.000000 4.619169 4.031293 4.514414 3.098640 0.971830 0.000000 2.498246 2.954864 2.872261 4.473043 4.608647 4.479724 0.000000 1.038331 1.669889 1.633608 3.481045 4.551516 4.466688 1.466631 0.000000 4.291060 4.026863 3.945697 3.561957 0.971326 1.530325 3.899741 4.031161 0.000000 3.152454 3.726449 3.577622 5.380675 5.514986 5.375362 0.960563 2.138780 4.764225 0.000000 2.549286 1.529422 2.890301 0.976413 3.702645 3.355775 4.022854 3.031959 3.889314 4.872574 0.000000 3.041827 2.092772 3.428628 1.556563 3.283123 2.723439 3.876648 3.219607 3.498542 4.734285 0.978380 0.000000 4.251000 3.534930 4.591139 3.129066 2.865948 1.969850 3.977955 3.996050 3.042904 4.767509 2.794219 1.834033 0.000000 5.063908 4.318106 5.488118 3.880039 3.624259 2.666437 4.682573 4.785909 3.868603 5.382107 3.477534 2.501750 0.962215 0.000000 4.065896 3.556764 4.416958 3.617976 2.980723 2.224338 3.254520 3.585062 2.843528 3.984702 3.233008 2.368312 0.980996 1.562236 0.000000 2.561259 2.921084 1.552755 3.366478 3.949974 4.452294 3.762014 2.930907 3.550857 4.490956 3.741793 4.210745 5.160517 6.116777 5.006282 0.000000 2.939417 2.962133 2.042669 2.778825 3.417380 3.958694 4.286198 3.415263 3.244871 5.115474 3.372014 3.848528 4.850406 5.794510 4.864677 0.978735 0.000000 2.852853 3.236714 1.982500 3.723974 3.540368 4.088588 3.326333 2.878196 2.950694 4.050421 4.039273 4.298190 4.905881 5.863582 4.610428 0.970281 1.544254 0.000000 3.832911 3.320028 3.296972 1.896156 2.641834 3.058111 5.156168 4.329979 3.028241 6.093544 2.820391 3.155153 4.121777 4.956000 4.483162 2.794365 1.858201 3.105542 0.000000 4.098379 3.583059 3.621768 2.239379 1.661660 2.177071 4.928276 4.369840 2.160066 5.879776 3.031025 3.054280 3.565480 4.396634 3.880952 3.104025 2.284087 3.104298 0.997687 0.000000 4.717132 4.192122 4.144948 2.592678 3.183096 3.651601 6.114164 5.270327 3.707960 7.049315 3.565242 3.914719 4.846040 5.610307 5.294710 3.494293 2.516191 3.858230 0.962207 1.581365 0.000000 3.467664 3.717940 3.534303 4.677418 3.761934 3.721512 1.466970 2.580568 2.921923 2.031970 4.430213 4.079056 3.662284 4.380633 2.819319 3.903532 4.285493 3.182311 4.977657 4.494479 5.890899 0.000000 4.120944 4.027821 4.350085 4.610276 3.427601 3.064722 2.370761 3.322682 2.805481 2.932036 4.288728 3.650536 2.654306 3.195692 1.699582 4.803345 4.940199 4.158108 5.119037 4.484583 5.994856 1.432741 0.000000 4.600221 5.001175 4.595558 6.023603 4.761358 4.813937 2.351355 3.662551 3.840851 2.385551 5.800688 5.447370 4.870726 5.493990 3.959720 4.789546 5.291880 3.958162 6.152115 5.628521 7.027870 1.375587 2.308151 0.000000 3.304851 3.498727 2.979005 4.040139 2.827259 3.123706 2.347655 2.756181 1.925682 3.108734 4.095215 3.893787 3.750757 4.625096 3.166198 2.827233 3.095291 1.997849 3.855338 3.366358 4.712269 1.442895 2.295548 2.327942 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:-.5039,-1.7602,1.5501;-1.0985,-.9365,1.7157;-.7966,-2.1076,.6315;-2.5692,.1964,.8957;-1.0866,1.5678,-1.6488;-.9395,2.1438,-.88;1.7712,-.8785,1.0136;.4684,-1.4249,1.4077;-.2768,1.0337,-1.6988;2.5979,-1.2345,1.349;-2.0186,.2851,1.6972;-1.5084,1.1109,1.5749;-.4031,2.4526,.9901;-.3024,3.2984,1.4375;.4997,2.1108,.8157;-1.1603,-2.303,-.8654;-1.9064,-1.6919,-1.0322;-.3978,-1.8871,-1.2979;-2.9513,-.1589,-.9272;-2.3412,.5336,-1.3064;-3.8011,-.071,-1.3699;1.9714,-.0713,-.1948;1.8355,1.3186,.1253;3.1968,-.3164,-.7698;.8939,-.3752,-1.105; 0.8372363 0.5596038 0.4959731 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= 1.69D-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 -860.035826644149 -860.035826644 1 8.574066468657e+02 -3.694120055281e+03 1.149608658017e+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= 3.60D+01 8.82D-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= 2.05D+00 1.82D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.32D-02 1.98D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.20D-07 6.06D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.68D-10 1.81D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D-13 7.07D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.321 -0.503 74.266 1.477 1.427 70.423 93.942 -0.712 88.099 1.385 2.044 85.096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4310.300S Mon Apr 24 20:48:53 2023 -24.65411 -24.64773 -24.63313 -19.19232 -19.16721 -19.16010 -19.15307 -19.15069 -19.14253 -19.14115 -6.86159 -1.20138 -1.16034 -1.15461 -1.10094 -1.05848 -1.05219 -1.04248 -1.03682 -1.02762 -1.02425 -0.60082 -0.59312 -0.58846 -0.58197 -0.57784 -0.56186 -0.56109 -0.55038 -0.52850 -0.50892 -0.50107 -0.46517 -0.45920 -0.44439 -0.43405 -0.42712 -0.42390 -0.41609 -0.41358 -0.39803 -0.39378 -0.39225 -0.37133 -0.36539 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33670 -0.02253 0.00540 0.00789 0.03383 0.04307 0.06522 0.06995 0.07066 0.09272 0.09629 0.10550 0.11520 0.12062 0.12751 0.13719 0.14429 0.15040 0.15152 0.15727 0.16183 0.18211 0.18431 0.18941 0.19946 0.20554 0.21014 0.21107 0.21426 0.21996 0.22355 0.23171 0.23320 0.23878 0.24444 0.24733 0.25504 0.26468 0.26740 0.27449 0.28417 0.29186 0.30581 0.31186 0.31769 0.31984 0.32735 0.33125 0.34607 0.35254 0.36273 0.37519 0.38789 0.39413 0.41510 0.42066 0.42613 0.44742 0.45649 0.47536 0.47989 0.49242 0.49781 0.50832 0.51771 0.52958 0.54066 0.54768 0.55077 0.55342 0.56862 0.57311 0.58703 0.60975 0.61909 0.62419 0.64123 0.64288 0.66353 0.69179 0.76291 0.91720 0.92124 0.92691 0.93213 0.93704 0.95171 0.96624 0.97360 0.97666 0.99587 0.99977 1.00484 1.01749 1.02656 1.03233 1.03579 1.05758 1.06855 1.07741 1.08352 1.10415 1.14785 1.18596 1.20327 1.23632 1.26018 1.26789 1.28271 1.28625 1.30106 1.31341 1.32591 1.33975 1.35688 1.36430 1.36740 1.37839 1.38445 1.39374 1.40305 1.42544 1.43259 1.43651 1.44642 1.46292 1.47117 1.48588 1.49118 1.50129 1.51168 1.51712 1.52454 1.55260 1.57176 1.59162 1.60531 1.62536 1.63461 1.64062 1.67582 1.69564 1.70472 1.71201 1.75230 1.76133 1.78797 1.80407 1.81565 1.86888 1.98473 2.00993 2.01463 2.04386 2.05689 2.06603 2.08311 2.13848 2.15282 2.17508 2.18662 2.21904 2.24507 2.28025 2.29092 2.29907 2.34795 2.37574 2.38706 2.43506 2.45459 2.49172 2.49799 2.58147 2.60208 2.61781 2.64624 2.68180 2.70365 2.72238 2.76788 2.78941 2.82722 2.84028 2.90885 3.03937 3.04544 3.06956 3.09192 3.10609 3.11674 3.12283 3.13111 3.13524 3.14622 3.16166 3.16546 3.22186 3.26760 3.28303 3.29767 3.30217 3.31579 3.33186 3.34291 3.47642 3.53330 3.63287 3.64817 3.69462 3.70542 3.73729 3.79103 3.80293 3.80929 3.81582 3.83547 3.84194 3.85529 3.85947 3.87320 3.87919 3.88820 3.89482 3.90609 3.91944 3.92175 3.96186 3.98932 4.09017 4.22445 4.24096 4.36341 4.64370 4.66979 4.95790 4.96712 4.97466 4.98611 5.00584 5.01633 5.16517 5.28319 5.35131 5.39030 5.39465 5.43455 5.45427 5.54321 5.61632 5.62172 5.64065 5.64375 5.66122 5.69670 5.77660 6.32350 6.34016 6.36547 6.41430 6.42173 6.46943 6.52217 6.61615 6.66316 14.55117 49.87393 49.87973 49.89178 49.91242 49.91957 49.93374 49.94526 66.83535 66.84035 66.84759 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 -0.642894 0.459177 0.403694 0.330672 -0.570648 0.313195 -0.865665 0.529649 0.296534 0.317755 -0.622650 0.369392 -0.690986 0.324636 0.300102 -0.558740 0.356447 0.286238 -0.774064 0.400410 0.324584 1.008888 -0.432506 -0.345161 -0.518058 -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 0.749625 0.039081 -0.547910 0.077414 -0.066248 0.083946 -0.049071 1.008888 -0.432506 -0.345161 -0.518058 0.00000 -1.36609868e+00 6.04090666e-01 7.17238361e-01 8.03206663e+01 -5.02741582e-01 7.42659750e+01 1.47694292e+00 1.42673861e+00 7.04228626e+01 -4.9852 0.0008 0.0010 0.0011 0.9692 1.8822 42.4205 50.4100 64.0988 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 42.4194 50.4078 64.0983 74.9970 84.6238 96.3111 116.0045 126.5372 147.2921 163.7044 171.4672 175.9759 203.2287 228.9271 236.9720 284.2754 297.7852 307.1737 327.7633 332.2671 360.4117 366.3968 394.0873 420.5462 435.5508 485.5962 492.8831 503.0512 518.3178 522.7740 563.0695 613.0414 638.9201 695.9288 699.8013 732.5051 742.1721 815.0878 837.9166 909.1254 919.3582 963.4417 970.5832 1008.0249 1055.3782 1075.8808 1234.2150 1457.1370 1631.6560 1642.8010 1695.7366 1698.2925 1726.1390 1771.8387 1841.6488 2471.5906 2612.1010 2866.4980 3181.4177 3511.2255 3556.5628 3569.9179 3620.0947 3684.5729 3734.6864 3752.3335 3874.8721 3879.2058 3890.4910 9.1693 10.3441 7.1927 7.3464 6.2297 6.7739 6.6250 5.2065 6.2061 4.4617 1.8844 4.6293 3.5073 5.2527 4.1186 3.3964 2.0582 2.0808 5.3907 8.6576 2.9346 1.4617 2.7869 1.2933 1.1032 1.1193 6.4059 6.7102 1.5068 2.4721 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0358266 1.368E-9 2.183E-5 0.1917696 0.2109001 -859.8249265 -859.8239824 -859.8902792 -0.3900266,0.6086061,-0.2185795,-4.4200949,-7.9172981,-4.7644734 C01 [X(B1F3H14O7)] 1.536373 -0.2584659 0.5642122 -1.1916246 -0.0084621 0.0134705 -0.013069 -0.8281679 0.1459299 0.0239298 0.1447509 -0.869823 0.8960682 -0.5087712 0.0395312 -0.5301788 0.6731495 0.0086257 0.0435621 0.0110356 0.3014605 0.2615106 0.0309757 -0.1066092 0.0451459 0.405012 -0.2380118 -0.137811 -0.2478226 1.1314686 0.3478643 0.0364069 -0.0726181 0.0447837 0.2680655 -0.1137444 -0.0632464 -0.0801824 0.5958057 -0.6978472 -0.1122912 -0.043351 -0.1052769 -0.8267175 -0.0419773 -0.0364836 -0.0373573 -0.65447 0.2572327 -0.0356495 0.0188947 -0.0073435 0.3502969 -0.0748953 -0.0214073 -0.0637336 0.509594 -0.9025349 -0.2104583 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-0.000000324 -0.000004257 -0.000059818 0.000003147 -0.000052837 -0.000012491 0.000002457 0.000012140 -0.000001436 0.000002979 -0.000024023 -0.000010981 -0.000002786 0.000013738 -0.000000599 -0.000041467 -0.000008378 -0.000006206 0.000014871 0.000012801 0.000003261 -0.000016980 -0.000006705 0.000029634 -0.000002659 0.000004717 0.000000728 0.000043075 -0.000012385 0.000021286 -0.000006927 -0.000012236 -0.000022960 -0.000031005 0.000011584 0.000034859 0.000004759 0.000011256 -0.000011752 -0.000010070 -0.000015817 -0.000046824 0.000011731 0.000016111 -0.000003441 0.000014277 -0.000010042 0.000028362 -0.000045418 0.000003714 0.000052815 -0.000027430 0.000003839 -0.000010305 0.000010488 0.000007727 -0.000002812 0.000013365 0.000024973 -0.000039689 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:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; 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:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF2 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 51 827.0964449173 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) -0.0275211632 0.000000 1.029257 0.000000 1.024812 1.624216 0.000000 2.919234 2.029489 2.918994 0.000000 4.652795 4.194232 4.335077 3.248613 0.000000 4.619169 4.031293 4.514414 3.098640 0.971830 0.000000 2.498246 2.954864 2.872261 4.473043 4.608647 4.479724 0.000000 1.038331 1.669889 1.633608 3.481045 4.551516 4.466688 1.466631 0.000000 4.291060 4.026863 3.945697 3.561957 0.971326 1.530325 3.899741 4.031161 0.000000 3.152454 3.726449 3.577622 5.380675 5.514986 5.375362 0.960563 2.138780 4.764225 0.000000 2.549286 1.529422 2.890301 0.976413 3.702645 3.355775 4.022854 3.031959 3.889314 4.872574 0.000000 3.041827 2.092772 3.428628 1.556563 3.283123 2.723439 3.876648 3.219607 3.498542 4.734285 0.978380 0.000000 4.251000 3.534930 4.591139 3.129066 2.865948 1.969850 3.977955 3.996050 3.042904 4.767509 2.794219 1.834033 0.000000 5.063908 4.318106 5.488118 3.880039 3.624259 2.666437 4.682573 4.785909 3.868603 5.382107 3.477534 2.501750 0.962215 0.000000 4.065896 3.556764 4.416958 3.617976 2.980723 2.224338 3.254520 3.585062 2.843528 3.984702 3.233008 2.368312 0.980996 1.562236 0.000000 2.561259 2.921084 1.552755 3.366478 3.949974 4.452294 3.762014 2.930907 3.550857 4.490956 3.741793 4.210745 5.160517 6.116777 5.006282 0.000000 2.939417 2.962133 2.042669 2.778825 3.417380 3.958694 4.286198 3.415263 3.244871 5.115474 3.372014 3.848528 4.850406 5.794510 4.864677 0.978735 0.000000 2.852853 3.236714 1.982500 3.723974 3.540368 4.088588 3.326333 2.878196 2.950694 4.050421 4.039273 4.298190 4.905881 5.863582 4.610428 0.970281 1.544254 0.000000 3.832911 3.320028 3.296972 1.896156 2.641834 3.058111 5.156168 4.329979 3.028241 6.093544 2.820391 3.155153 4.121777 4.956000 4.483162 2.794365 1.858201 3.105542 0.000000 4.098379 3.583059 3.621768 2.239379 1.661660 2.177071 4.928276 4.369840 2.160066 5.879776 3.031025 3.054280 3.565480 4.396634 3.880952 3.104025 2.284087 3.104298 0.997687 0.000000 4.717132 4.192122 4.144948 2.592678 3.183096 3.651601 6.114164 5.270327 3.707960 7.049315 3.565242 3.914719 4.846040 5.610307 5.294710 3.494293 2.516191 3.858230 0.962207 1.581365 0.000000 3.467664 3.717940 3.534303 4.677418 3.761934 3.721512 1.466970 2.580568 2.921923 2.031970 4.430213 4.079056 3.662284 4.380633 2.819319 3.903532 4.285493 3.182311 4.977657 4.494479 5.890899 0.000000 4.120944 4.027821 4.350085 4.610276 3.427601 3.064722 2.370761 3.322682 2.805481 2.932036 4.288728 3.650536 2.654306 3.195692 1.699582 4.803345 4.940199 4.158108 5.119037 4.484583 5.994856 1.432741 0.000000 4.600221 5.001175 4.595558 6.023603 4.761358 4.813937 2.351355 3.662551 3.840851 2.385551 5.800688 5.447370 4.870726 5.493990 3.959720 4.789546 5.291880 3.958162 6.152115 5.628521 7.027870 1.375587 2.308151 0.000000 3.304851 3.498727 2.979005 4.040139 2.827259 3.123706 2.347655 2.756181 1.925682 3.108734 4.095215 3.893787 3.750757 4.625096 3.166198 2.827233 3.095291 1.997849 3.855338 3.366358 4.712269 1.442895 2.295548 2.327942 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:-.5039,-1.7602,1.5501;-1.0985,-.9365,1.7157;-.7966,-2.1076,.6315;-2.5692,.1964,.8957;-1.0866,1.5678,-1.6488;-.9395,2.1438,-.88;1.7712,-.8785,1.0136;.4684,-1.4249,1.4077;-.2768,1.0337,-1.6988;2.5979,-1.2345,1.349;-2.0186,.2851,1.6972;-1.5084,1.1109,1.5749;-.4031,2.4526,.9901;-.3024,3.2984,1.4375;.4997,2.1108,.8157;-1.1603,-2.303,-.8654;-1.9064,-1.6919,-1.0322;-.3978,-1.8871,-1.2979;-2.9513,-.1589,-.9272;-2.3412,.5336,-1.3064;-3.8011,-.071,-1.3699;1.9714,-.0713,-.1948;1.8355,1.3186,.1253;3.1968,-.3164,-.7698;.8939,-.3752,-1.105; 0.8372363 0.5596038 0.4959731 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= 1.69D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035826644159 -860.035826644 1 8.574066425025e+02 -3.694120054354e+03 1.149608661454e+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. PT51.300S Mon Apr 24 20:49:00 2023 -24.65411 -24.64773 -24.63313 -19.19232 -19.16721 -19.16010 -19.15307 -19.15069 -19.14253 -19.14115 -6.86159 -1.20138 -1.16034 -1.15461 -1.10094 -1.05848 -1.05219 -1.04248 -1.03682 -1.02762 -1.02425 -0.60082 -0.59312 -0.58846 -0.58197 -0.57784 -0.56186 -0.56109 -0.55038 -0.52850 -0.50892 -0.50107 -0.46517 -0.45920 -0.44439 -0.43405 -0.42712 -0.42390 -0.41609 -0.41358 -0.39803 -0.39378 -0.39225 -0.37133 -0.36539 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33670 -0.02253 0.00540 0.00789 0.03383 0.04307 0.06522 0.06995 0.07066 0.09272 0.09629 0.10550 0.11520 0.12062 0.12751 0.13719 0.14429 0.15040 0.15152 0.15727 0.16183 0.18211 0.18431 0.18941 0.19946 0.20554 0.21014 0.21107 0.21426 0.21996 0.22355 0.23171 0.23320 0.23878 0.24444 0.24733 0.25504 0.26468 0.26740 0.27449 0.28417 0.29186 0.30581 0.31186 0.31769 0.31984 0.32735 0.33125 0.34607 0.35254 0.36273 0.37519 0.38789 0.39413 0.41510 0.42066 0.42613 0.44742 0.45649 0.47536 0.47989 0.49242 0.49781 0.50832 0.51771 0.52958 0.54066 0.54768 0.55077 0.55342 0.56862 0.57311 0.58703 0.60975 0.61909 0.62419 0.64123 0.64288 0.66353 0.69179 0.76291 0.91720 0.92124 0.92691 0.93213 0.93704 0.95171 0.96624 0.97360 0.97666 0.99587 0.99977 1.00484 1.01749 1.02656 1.03233 1.03579 1.05758 1.06855 1.07741 1.08352 1.10415 1.14785 1.18596 1.20327 1.23632 1.26018 1.26789 1.28271 1.28625 1.30106 1.31341 1.32591 1.33975 1.35688 1.36430 1.36740 1.37839 1.38445 1.39374 1.40305 1.42544 1.43259 1.43651 1.44642 1.46292 1.47117 1.48588 1.49118 1.50129 1.51168 1.51712 1.52454 1.55260 1.57176 1.59162 1.60531 1.62536 1.63461 1.64062 1.67582 1.69564 1.70472 1.71201 1.75230 1.76133 1.78797 1.80407 1.81565 1.86888 1.98473 2.00993 2.01463 2.04386 2.05689 2.06603 2.08311 2.13848 2.15282 2.17508 2.18662 2.21904 2.24507 2.28025 2.29092 2.29907 2.34795 2.37574 2.38706 2.43506 2.45459 2.49172 2.49799 2.58147 2.60208 2.61781 2.64624 2.68180 2.70365 2.72238 2.76788 2.78941 2.82722 2.84028 2.90885 3.03937 3.04544 3.06956 3.09192 3.10609 3.11674 3.12283 3.13111 3.13524 3.14622 3.16166 3.16546 3.22186 3.26760 3.28303 3.29767 3.30217 3.31579 3.33186 3.34291 3.47642 3.53330 3.63287 3.64817 3.69462 3.70542 3.73729 3.79103 3.80293 3.80929 3.81582 3.83547 3.84194 3.85529 3.85947 3.87320 3.87919 3.88820 3.89482 3.90609 3.91944 3.92175 3.96186 3.98932 4.09017 4.22445 4.24096 4.36341 4.64370 4.66979 4.95790 4.96712 4.97466 4.98611 5.00584 5.01633 5.16517 5.28319 5.35131 5.39030 5.39465 5.43455 5.45427 5.54321 5.61632 5.62172 5.64065 5.64375 5.66122 5.69670 5.77660 6.32350 6.34016 6.36547 6.41430 6.42173 6.46943 6.52217 6.61615 6.66316 14.55117 49.87393 49.87973 49.89178 49.91242 49.91957 49.93374 49.94526 66.83535 66.84035 66.84759 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 -0.642895 0.459177 0.403694 0.330672 -0.570648 0.313195 -0.865665 0.529649 0.296534 0.317755 -0.622649 0.369391 -0.690986 0.324636 0.300102 -0.558740 0.356447 0.286238 -0.774065 0.400410 0.324584 1.008888 -0.432506 -0.345161 -0.518058 0.00000 -3.4723 1.5354 1.8230 4.2116 -67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284 -0.4293 3.4247 -2.9954 -4.5114 11.8659 4.3284 -61.9608 53.6659 -5.7156 11.9696 -8.9787 -5.3137 9.6291 2.4252 26.3342 -7.7885 -1279.1785 -766.9040 -617.2125 -20.7249 169.8861 -38.1285 68.3883 31.0693 36.6506 -376.8936 -320.8944 -234.4825 -22.5955 -11.2836 0.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0358266 RMSD=1.893e-09 Dipole=1.5363731,-0.258466,0.5642124 Quadrupole=-0.3900281,0.6086052,-0.2185772,-4.4200944,-7.9172972,-4.7644725 PG=C01 [X(B1F3H14O7)] 0 0.3228450725 1.8882017061 1.4949047959 0 1.103247271 1.2250947948 1.5980138492 0 0.428788065 2.2640305376 0.5473980324 0 2.6964225456 0.4276811785 0.6260321171 0 1.3004947493 -1.3204219929 -1.7296007987 0 1.3713349695 -1.890687539 -0.9458715154 0 -1.7364010084 0.5006882973 1.2200512919 0 -0.5573596951 1.3383077781 1.4634902141 0 0.3899859373 -0.9841874378 -1.69226768 0 -2.5815801832 0.6715457204 1.643325106 0 2.2694290445 0.2421285613 1.4843035238 0 1.9501747503 -0.6807548128 1.4243871888 0 1.1225786863 -2.2542823425 0.974083914 0 1.2652105149 -3.0868859807 1.4348288083 0 0.1523446475 -2.1302062779 0.8992222866 0 0.57615481 2.4898748102 -0.9817606063 0 1.4193559188 2.0577150812 -1.2270617389 0 -0.1137221118 1.8998182318 -1.3243229782 0 2.7902867461 0.8033422024 -1.230167403 0 2.3165536662 -0.0200890802 -1.5349902551 0 3.5854278701 0.8954279799 -1.7641268131 0 -1.8762195786 -0.3678878007 0.0461567167 0 -1.3945844897 -1.680890912 0.3572772461 0 -3.1795861002 -0.4229028923 -0.3902488468 0 -0.9997669785 0.1425967741 -0.9800902327 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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF2 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 51 827.0964449173 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) -0.0275211632 0.000000 1.029257 0.000000 1.024812 1.624216 0.000000 2.919234 2.029489 2.918994 0.000000 4.652795 4.194232 4.335077 3.248613 0.000000 4.619169 4.031293 4.514414 3.098640 0.971830 0.000000 2.498246 2.954864 2.872261 4.473043 4.608647 4.479724 0.000000 1.038331 1.669889 1.633608 3.481045 4.551516 4.466688 1.466631 0.000000 4.291060 4.026863 3.945697 3.561957 0.971326 1.530325 3.899741 4.031161 0.000000 3.152454 3.726449 3.577622 5.380675 5.514986 5.375362 0.960563 2.138780 4.764225 0.000000 2.549286 1.529422 2.890301 0.976413 3.702645 3.355775 4.022854 3.031959 3.889314 4.872574 0.000000 3.041827 2.092772 3.428628 1.556563 3.283123 2.723439 3.876648 3.219607 3.498542 4.734285 0.978380 0.000000 4.251000 3.534930 4.591139 3.129066 2.865948 1.969850 3.977955 3.996050 3.042904 4.767509 2.794219 1.834033 0.000000 5.063908 4.318106 5.488118 3.880039 3.624259 2.666437 4.682573 4.785909 3.868603 5.382107 3.477534 2.501750 0.962215 0.000000 4.065896 3.556764 4.416958 3.617976 2.980723 2.224338 3.254520 3.585062 2.843528 3.984702 3.233008 2.368312 0.980996 1.562236 0.000000 2.561259 2.921084 1.552755 3.366478 3.949974 4.452294 3.762014 2.930907 3.550857 4.490956 3.741793 4.210745 5.160517 6.116777 5.006282 0.000000 2.939417 2.962133 2.042669 2.778825 3.417380 3.958694 4.286198 3.415263 3.244871 5.115474 3.372014 3.848528 4.850406 5.794510 4.864677 0.978735 0.000000 2.852853 3.236714 1.982500 3.723974 3.540368 4.088588 3.326333 2.878196 2.950694 4.050421 4.039273 4.298190 4.905881 5.863582 4.610428 0.970281 1.544254 0.000000 3.832911 3.320028 3.296972 1.896156 2.641834 3.058111 5.156168 4.329979 3.028241 6.093544 2.820391 3.155153 4.121777 4.956000 4.483162 2.794365 1.858201 3.105542 0.000000 4.098379 3.583059 3.621768 2.239379 1.661660 2.177071 4.928276 4.369840 2.160066 5.879776 3.031025 3.054280 3.565480 4.396634 3.880952 3.104025 2.284087 3.104298 0.997687 0.000000 4.717132 4.192122 4.144948 2.592678 3.183096 3.651601 6.114164 5.270327 3.707960 7.049315 3.565242 3.914719 4.846040 5.610307 5.294710 3.494293 2.516191 3.858230 0.962207 1.581365 0.000000 3.467664 3.717940 3.534303 4.677418 3.761934 3.721512 1.466970 2.580568 2.921923 2.031970 4.430213 4.079056 3.662284 4.380633 2.819319 3.903532 4.285493 3.182311 4.977657 4.494479 5.890899 0.000000 4.120944 4.027821 4.350085 4.610276 3.427601 3.064722 2.370761 3.322682 2.805481 2.932036 4.288728 3.650536 2.654306 3.195692 1.699582 4.803345 4.940199 4.158108 5.119037 4.484583 5.994856 1.432741 0.000000 4.600221 5.001175 4.595558 6.023603 4.761358 4.813937 2.351355 3.662551 3.840851 2.385551 5.800688 5.447370 4.870726 5.493990 3.959720 4.789546 5.291880 3.958162 6.152115 5.628521 7.027870 1.375587 2.308151 0.000000 3.304851 3.498727 2.979005 4.040139 2.827259 3.123706 2.347655 2.756181 1.925682 3.108734 4.095215 3.893787 3.750757 4.625096 3.166198 2.827233 3.095291 1.997849 3.855338 3.366358 4.712269 1.442895 2.295548 2.327942 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:-.5039,-1.7602,1.5501;-1.0985,-.9365,1.7157;-.7966,-2.1076,.6315;-2.5692,.1964,.8957;-1.0866,1.5678,-1.6488;-.9395,2.1438,-.88;1.7712,-.8785,1.0136;.4684,-1.4249,1.4077;-.2768,1.0337,-1.6988;2.5979,-1.2345,1.349;-2.0186,.2851,1.6972;-1.5084,1.1109,1.5749;-.4031,2.4526,.9901;-.3024,3.2984,1.4375;.4997,2.1108,.8157;-1.1603,-2.303,-.8654;-1.9064,-1.6919,-1.0322;-.3978,-1.8871,-1.2979;-2.9513,-.1589,-.9272;-2.3412,.5336,-1.3064;-3.8011,-.071,-1.3699;1.9714,-.0713,-.1948;1.8355,1.3186,.1253;3.1968,-.3164,-.7698;.8939,-.3752,-1.105; 0.8372363 0.5596038 0.4959731 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= 1.69D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035826644159 -860.035826644 1 8.574066425025e+02 -3.694120054354e+03 1.149608661454e+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 7.7118 160.77 0.0101 0.000 51 52 0.66641 51 53 -0.19155 -859.752424625 2 Singlet-A 7.7699 159.57 0.0443 0.000 50 52 0.68761 3 Singlet-A 8.0555 153.91 0.0312 0.000 48 52 0.60549 49 52 0.33317 4 Singlet-A 8.1014 153.04 0.0425 0.000 48 52 -0.31561 49 52 0.59060 49 54 -0.14256 5 Singlet-A 8.1712 151.73 0.0350 0.000 45 52 -0.11809 46 52 -0.29281 46 54 -0.14192 47 52 0.55425 47 53 0.18091 48 52 -0.10399 6 Singlet-A 8.2206 150.82 0.0454 0.000 45 52 0.17935 46 52 0.52433 46 54 0.14014 47 52 0.30123 47 53 0.14494 47 54 -0.12866 7 Singlet-A 8.3706 148.12 0.0091 0.000 46 52 -0.10401 50 53 -0.13233 51 52 0.21816 51 53 0.54695 51 54 0.28525 8 Singlet-A 8.5560 144.91 0.0131 0.000 45 52 0.60870 45 53 -0.13766 46 52 -0.25373 50 53 -0.10768 9 Singlet-A 8.6261 143.73 0.0276 0.000 45 52 -0.15585 50 53 -0.42066 50 54 0.46002 51 53 -0.15690 51 54 0.21815 10 Singlet-A 8.7219 142.15 0.0016 0.000 44 52 0.63119 50 53 -0.15982 51 54 -0.18397 11 Singlet-A 8.7509 141.68 0.0014 0.000 44 52 0.18667 50 53 0.12561 50 54 -0.23787 51 53 -0.26863 51 54 0.55033 12 Singlet-A 8.8164 140.63 0.0053 0.000 44 52 0.16993 50 53 0.46629 50 54 0.44761 51 53 0.13751 13 Singlet-A 8.9194 139.01 0.0067 0.000 47 52 0.14328 47 53 -0.14332 48 53 0.45653 48 54 -0.39600 49 53 0.18828 49 54 -0.16522 14 Singlet-A 8.9375 138.72 0.0037 0.000 48 53 -0.18100 49 52 -0.10206 49 53 0.62048 49 54 -0.18227 15 Singlet-A 9.0038 137.70 0.0072 0.000 47 52 -0.22618 47 53 0.44401 47 54 -0.32161 47 55 0.12722 47 56 0.10803 48 54 -0.22334 49 54 -0.15891 16 Singlet-A 9.0303 137.30 0.0104 0.000 48 53 0.12438 49 52 0.11428 49 53 0.21788 49 54 0.60274 17 Singlet-A 9.0578 136.88 0.0096 0.000 46 54 -0.10943 47 53 0.10790 48 53 0.45360 48 54 0.47446 18 Singlet-A 9.1312 135.78 0.0160 0.000 41 52 -0.14230 42 52 0.10736 43 52 0.10533 45 52 -0.10009 45 53 -0.10796 45 54 0.17771 46 52 -0.16354 46 53 -0.14575 46 54 0.52051 48 54 0.17976 19 Singlet-A 9.2188 134.49 0.0168 0.000 45 52 0.15917 45 53 0.45270 45 54 0.27613 46 53 -0.39662 46 54 -0.10295 20 Singlet-A 9.2510 134.02 0.0164 0.000 41 52 -0.11907 42 52 0.34174 43 52 0.41167 46 54 -0.18248 50 55 0.25886 51 55 0.22850 PT3464.300S Mon Apr 24 20:56:14 2023 -24.65411 -24.64773 -24.63313 -19.19232 -19.16721 -19.16010 -19.15307 -19.15069 -19.14253 -19.14115 -6.86159 -1.20138 -1.16034 -1.15461 -1.10094 -1.05848 -1.05219 -1.04248 -1.03682 -1.02762 -1.02425 -0.60082 -0.59312 -0.58846 -0.58197 -0.57784 -0.56186 -0.56109 -0.55038 -0.52850 -0.50892 -0.50107 -0.46517 -0.45920 -0.44439 -0.43405 -0.42712 -0.42390 -0.41609 -0.41358 -0.39803 -0.39378 -0.39225 -0.37133 -0.36539 -0.36179 -0.35832 -0.34972 -0.34881 -0.33926 -0.33670 -0.02253 0.00540 0.00789 0.03383 0.04307 0.06522 0.06995 0.07066 0.09272 0.09629 0.10550 0.11520 0.12062 0.12751 0.13719 0.14429 0.15040 0.15152 0.15727 0.16183 0.18211 0.18431 0.18941 0.19946 0.20554 0.21014 0.21107 0.21426 0.21996 0.22355 0.23171 0.23320 0.23878 0.24444 0.24733 0.25504 0.26468 0.26740 0.27449 0.28417 0.29186 0.30581 0.31186 0.31769 0.31984 0.32735 0.33125 0.34607 0.35254 0.36273 0.37519 0.38789 0.39413 0.41510 0.42066 0.42613 0.44742 0.45649 0.47536 0.47989 0.49242 0.49781 0.50832 0.51771 0.52958 0.54066 0.54768 0.55077 0.55342 0.56862 0.57311 0.58703 0.60975 0.61909 0.62419 0.64123 0.64288 0.66353 0.69179 0.76291 0.91720 0.92124 0.92691 0.93213 0.93704 0.95171 0.96624 0.97360 0.97666 0.99587 0.99977 1.00484 1.01749 1.02656 1.03233 1.03579 1.05758 1.06855 1.07741 1.08352 1.10415 1.14785 1.18596 1.20327 1.23632 1.26018 1.26789 1.28271 1.28625 1.30106 1.31341 1.32591 1.33975 1.35688 1.36430 1.36740 1.37839 1.38445 1.39374 1.40305 1.42544 1.43259 1.43651 1.44642 1.46292 1.47117 1.48588 1.49118 1.50129 1.51168 1.51712 1.52454 1.55260 1.57176 1.59162 1.60531 1.62536 1.63461 1.64062 1.67582 1.69564 1.70472 1.71201 1.75230 1.76133 1.78797 1.80407 1.81565 1.86888 1.98473 2.00993 2.01463 2.04386 2.05689 2.06603 2.08311 2.13848 2.15282 2.17508 2.18662 2.21904 2.24507 2.28025 2.29092 2.29907 2.34795 2.37574 2.38706 2.43506 2.45459 2.49172 2.49799 2.58147 2.60208 2.61781 2.64624 2.68180 2.70365 2.72238 2.76788 2.78941 2.82722 2.84028 2.90885 3.03937 3.04544 3.06956 3.09192 3.10609 3.11674 3.12283 3.13111 3.13524 3.14622 3.16166 3.16546 3.22186 3.26760 3.28303 3.29767 3.30217 3.31579 3.33186 3.34291 3.47642 3.53330 3.63287 3.64817 3.69462 3.70542 3.73729 3.79103 3.80293 3.80929 3.81582 3.83547 3.84194 3.85529 3.85947 3.87320 3.87919 3.88820 3.89482 3.90609 3.91944 3.92175 3.96186 3.98932 4.09017 4.22445 4.24096 4.36341 4.64370 4.66979 4.95790 4.96712 4.97466 4.98611 5.00584 5.01633 5.16517 5.28319 5.35131 5.39030 5.39465 5.43455 5.45427 5.54321 5.61632 5.62172 5.64065 5.64375 5.66122 5.69670 5.77660 6.32350 6.34016 6.36547 6.41430 6.42173 6.46943 6.52217 6.61615 6.66316 14.55117 49.87393 49.87973 49.89178 49.91242 49.91957 49.93374 49.94526 66.83535 66.84035 66.84759 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 -0.642895 0.459177 0.403694 0.330672 -0.570648 0.313195 -0.865665 0.529649 0.296534 0.317755 -0.622649 0.369391 -0.690986 0.324636 0.300102 -0.558740 0.356447 0.286238 -0.774065 0.400410 0.324584 1.008888 -0.432506 -0.345161 -0.518058 0.00000 -3.4723 1.5354 1.8230 4.2116 -67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284 -0.4293 3.4247 -2.9954 -4.5114 11.8659 4.3284 -61.9608 53.6659 -5.7156 11.9696 -8.9787 -5.3137 9.6291 2.4252 26.3342 -7.7885 -1279.1785 -766.9040 -617.2125 -20.7249 169.8861 -38.1285 68.3883 31.0693 36.6506 -376.8936 -320.8944 -234.4825 -22.5955 -11.2836 0.9911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0358266 RMSD=1.893e-09 PG=C01 [X(B1F3H14O7)] 0 0.3228450725 1.8882017061 1.4949047959 0 1.103247271 1.2250947948 1.5980138492 0 0.428788065 2.2640305376 0.5473980324 0 2.6964225456 0.4276811785 0.6260321171 0 1.3004947493 -1.3204219929 -1.7296007987 0 1.3713349695 -1.890687539 -0.9458715154 0 -1.7364010084 0.5006882973 1.2200512919 0 -0.5573596951 1.3383077781 1.4634902141 0 0.3899859373 -0.9841874378 -1.69226768 0 -2.5815801832 0.6715457204 1.643325106 0 2.2694290445 0.2421285613 1.4843035238 0 1.9501747503 -0.6807548128 1.4243871888 0 1.1225786863 -2.2542823425 0.974083914 0 1.2652105149 -3.0868859807 1.4348288083 0 0.1523446475 -2.1302062779 0.8992222866 0 0.57615481 2.4898748102 -0.9817606063 0 1.4193559188 2.0577150812 -1.2270617389 0 -0.1137221118 1.8998182318 -1.3243229782 0 2.7902867461 0.8033422024 -1.230167403 0 2.3165536662 -0.0200890802 -1.5349902551 0 3.5854278701 0.8954279799 -1.7641268131 0 -1.8762195786 -0.3678878007 0.0461567167 0 -1.3945844897 -1.680890912 0.3572772461 0 -3.1795861002 -0.4229028923 -0.3902488468 0 -0.9997669785 0.1425967741 -0.9800902327 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3228,1.8882,1.4949;1.1032,1.2251,1.598;.4288,2.264,.5474;2.6964,.4277,.626;1.3005,-1.3204,-1.7296;1.3713,-1.8907,-.9459;-1.7364,.5007,1.2201;-.5574,1.3383,1.4635;.39,-.9842,-1.6923;-2.5816,.6715,1.6433;2.2694,.2421,1.4843;1.9502,-.6808,1.4244;1.1226,-2.2543,.9741;1.2652,-3.0869,1.4348;.1523,-2.1302,.8992;.5762,2.4899,-.9818;1.4194,2.0577,-1.2271;-.1137,1.8998,-1.3243;2.7903,.8033,-1.2302;2.3166,-.0201,-1.535;3.5854,.8954,-1.7641;-1.8762,-.3679,.0462;-1.3946,-1.6809,.3573;-3.1796,-.4229,-.3902;-.9998,.1426,-.9801; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #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/ CONF2 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 51 827.0964449173 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) -0.0275211632 0.000000 1.029257 0.000000 1.024812 1.624216 0.000000 2.919234 2.029489 2.918994 0.000000 4.652795 4.194232 4.335077 3.248613 0.000000 4.619169 4.031293 4.514414 3.098640 0.971830 0.000000 2.498246 2.954864 2.872261 4.473043 4.608647 4.479724 0.000000 1.038331 1.669889 1.633608 3.481045 4.551516 4.466688 1.466631 0.000000 4.291060 4.026863 3.945697 3.561957 0.971326 1.530325 3.899741 4.031161 0.000000 3.152454 3.726449 3.577622 5.380675 5.514986 5.375362 0.960563 2.138780 4.764225 0.000000 2.549286 1.529422 2.890301 0.976413 3.702645 3.355775 4.022854 3.031959 3.889314 4.872574 0.000000 3.041827 2.092772 3.428628 1.556563 3.283123 2.723439 3.876648 3.219607 3.498542 4.734285 0.978380 0.000000 4.251000 3.534930 4.591139 3.129066 2.865948 1.969850 3.977955 3.996050 3.042904 4.767509 2.794219 1.834033 0.000000 5.063908 4.318106 5.488118 3.880039 3.624259 2.666437 4.682573 4.785909 3.868603 5.382107 3.477534 2.501750 0.962215 0.000000 4.065896 3.556764 4.416958 3.617976 2.980723 2.224338 3.254520 3.585062 2.843528 3.984702 3.233008 2.368312 0.980996 1.562236 0.000000 2.561259 2.921084 1.552755 3.366478 3.949974 4.452294 3.762014 2.930907 3.550857 4.490956 3.741793 4.210745 5.160517 6.116777 5.006282 0.000000 2.939417 2.962133 2.042669 2.778825 3.417380 3.958694 4.286198 3.415263 3.244871 5.115474 3.372014 3.848528 4.850406 5.794510 4.864677 0.978735 0.000000 2.852853 3.236714 1.982500 3.723974 3.540368 4.088588 3.326333 2.878196 2.950694 4.050421 4.039273 4.298190 4.905881 5.863582 4.610428 0.970281 1.544254 0.000000 3.832911 3.320028 3.296972 1.896156 2.641834 3.058111 5.156168 4.329979 3.028241 6.093544 2.820391 3.155153 4.121777 4.956000 4.483162 2.794365 1.858201 3.105542 0.000000 4.098379 3.583059 3.621768 2.239379 1.661660 2.177071 4.928276 4.369840 2.160066 5.879776 3.031025 3.054280 3.565480 4.396634 3.880952 3.104025 2.284087 3.104298 0.997687 0.000000 4.717132 4.192122 4.144948 2.592678 3.183096 3.651601 6.114164 5.270327 3.707960 7.049315 3.565242 3.914719 4.846040 5.610307 5.294710 3.494293 2.516191 3.858230 0.962207 1.581365 0.000000 3.467664 3.717940 3.534303 4.677418 3.761934 3.721512 1.466970 2.580568 2.921923 2.031970 4.430213 4.079056 3.662284 4.380633 2.819319 3.903532 4.285493 3.182311 4.977657 4.494479 5.890899 0.000000 4.120944 4.027821 4.350085 4.610276 3.427601 3.064722 2.370761 3.322682 2.805481 2.932036 4.288728 3.650536 2.654306 3.195692 1.699582 4.803345 4.940199 4.158108 5.119037 4.484583 5.994856 1.432741 0.000000 4.600221 5.001175 4.595558 6.023603 4.761358 4.813937 2.351355 3.662551 3.840851 2.385551 5.800688 5.447370 4.870726 5.493990 3.959720 4.789546 5.291880 3.958162 6.152115 5.628521 7.027870 1.375587 2.308151 0.000000 3.304851 3.498727 2.979005 4.040139 2.827259 3.123706 2.347655 2.756181 1.925682 3.108734 4.095215 3.893787 3.750757 4.625096 3.166198 2.827233 3.095291 1.997849 3.855338 3.366358 4.712269 1.442895 2.295548 2.327942 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:-.5039,-1.7602,1.5501;-1.0985,-.9365,1.7157;-.7966,-2.1076,.6315;-2.5692,.1964,.8957;-1.0866,1.5678,-1.6488;-.9395,2.1438,-.88;1.7712,-.8785,1.0136;.4684,-1.4249,1.4077;-.2768,1.0337,-1.6988;2.5979,-1.2345,1.349;-2.0186,.2851,1.6972;-1.5084,1.1109,1.5749;-.4031,2.4526,.9901;-.3024,3.2984,1.4375;.4997,2.1108,.8157;-1.1603,-2.303,-.8654;-1.9064,-1.6919,-1.0322;-.3978,-1.8871,-1.2979;-2.9513,-.1589,-.9272;-2.3412,.5336,-1.3064;-3.8011,-.071,-1.3699;1.9714,-.0713,-.1948;1.8355,1.3186,.1253;3.1968,-.3164,-.7698;.8939,-.3752,-1.105; 0.8372363 0.5596038 0.4959731 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= 4.31D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.041334464131 -860.079515190246 -0.038180726114 -860.079712026712 -0.000196836466 -860.079988770993 -0.000276744281 -860.080004417476 -0.000015646484 -860.080005718938 -0.000001301462 -860.080005815745 -0.000000096807 -860.080005829624 -0.000000013879 -860.080005829737 -0.000000000113 -860.080005829783 -0.000000000046 -860.080005830 10 8.572723621295e+02 -3.694356039362e+03 1.149934747648e+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. PT1537.500S Mon Apr 24 20:59:27 2023 -24.65033 -24.64468 -24.63052 -19.19062 -19.16430 -19.15789 -19.15224 -19.14972 -19.14078 -19.13763 -6.84980 -1.19627 -1.15594 -1.15027 -1.09812 -1.05505 -1.04907 -1.03995 -1.03415 -1.02430 -1.02020 -0.59780 -0.58839 -0.58585 -0.57777 -0.57462 -0.55934 -0.55863 -0.54716 -0.52417 -0.50459 -0.49695 -0.46329 -0.45723 -0.44268 -0.43221 -0.42496 -0.42260 -0.41469 -0.41140 -0.39647 -0.39155 -0.39005 -0.36942 -0.36316 -0.35960 -0.35664 -0.34928 -0.34850 -0.33806 -0.33474 -0.02162 0.00538 0.00752 0.03356 0.04244 0.06464 0.06887 0.06984 0.09155 0.09541 0.10473 0.11361 0.12041 0.12720 0.13523 0.14145 0.14851 0.14998 0.15505 0.16003 0.17645 0.18194 0.18464 0.19137 0.20186 0.20517 0.20864 0.21121 0.21456 0.22187 0.22648 0.22826 0.23349 0.24128 0.24400 0.25100 0.25574 0.26066 0.27160 0.27417 0.28169 0.29477 0.30059 0.30314 0.31086 0.31661 0.32218 0.32346 0.33463 0.34227 0.36288 0.37591 0.38416 0.38824 0.39505 0.40634 0.41647 0.41980 0.43474 0.44258 0.45441 0.47061 0.47220 0.48091 0.49413 0.49571 0.50282 0.50665 0.51290 0.51707 0.52552 0.54597 0.55360 0.55796 0.56900 0.57018 0.58658 0.59046 0.60405 0.61387 0.62056 0.63354 0.64361 0.64859 0.66234 0.66334 0.66892 0.68589 0.69705 0.70668 0.73182 0.73585 0.74732 0.76261 0.77702 0.79266 0.81081 0.81299 0.83219 0.84230 0.85380 0.86084 0.87049 0.87955 0.89026 0.90272 0.91385 0.91880 0.92798 0.92996 0.94162 0.94596 0.95260 0.95485 0.96220 0.97912 0.98897 0.99085 1.00430 1.00778 1.01402 1.02836 1.03910 1.04538 1.04820 1.06252 1.07559 1.07789 1.08842 1.09795 1.10215 1.11273 1.13031 1.13534 1.14110 1.14903 1.15261 1.17244 1.18980 1.19952 1.21204 1.21325 1.23343 1.24321 1.24836 1.26420 1.27544 1.28260 1.30236 1.31115 1.31412 1.31819 1.33093 1.33766 1.34307 1.34762 1.35723 1.36127 1.36760 1.37185 1.37590 1.38566 1.40267 1.40501 1.42336 1.42584 1.44220 1.45299 1.45732 1.46866 1.48737 1.49740 1.50449 1.50792 1.51674 1.53127 1.53555 1.55951 1.57862 1.59295 1.60487 1.60947 1.61975 1.63568 1.65247 1.66771 1.67133 1.68026 1.70741 1.72141 1.72593 1.74207 1.76763 1.79509 1.80354 1.81959 1.83850 1.85775 1.86961 1.89021 1.89506 1.92596 1.95687 1.96856 1.98218 2.02126 2.04204 2.06903 2.08541 2.09047 2.13504 2.13910 2.14804 2.18224 2.20471 2.23435 2.24158 2.26670 2.29960 2.32178 2.36299 2.43611 2.49615 2.58298 2.61389 2.63521 2.66063 2.69119 2.69574 2.72519 2.73914 2.73985 2.76831 2.77656 2.82204 2.85414 2.86179 2.87787 2.95436 2.97418 2.98678 3.01573 3.04016 3.04425 3.10963 3.14052 3.15907 3.17245 3.19621 3.22399 3.25038 3.25573 3.26238 3.28074 3.29908 3.33067 3.34302 3.35019 3.36864 3.38380 3.38964 3.40563 3.41463 3.41973 3.42509 3.44546 3.44760 3.45247 3.46441 3.47967 3.48675 3.49657 3.52376 3.53033 3.54793 3.55931 3.56590 3.59333 3.63613 3.68940 3.77252 3.80373 3.84456 3.87630 3.88303 3.90399 3.91241 4.01365 4.02720 4.03374 4.04072 4.07741 4.08690 4.11264 4.14802 4.15099 4.17941 4.19328 4.20452 4.21786 4.26131 4.28165 4.28995 4.30695 4.31479 4.33354 4.34983 4.36435 4.36777 4.61243 4.62043 4.62553 4.63117 4.66659 4.67259 4.68441 4.69640 4.69874 4.70734 4.72029 4.72434 4.75197 4.75924 4.78414 4.80199 4.81131 4.82558 4.84044 4.85020 4.86277 4.87994 4.90799 4.92969 4.94038 4.97166 4.98933 4.99840 5.01938 5.03847 5.06172 5.06265 5.07167 5.08698 5.10802 5.11520 5.13603 5.14767 5.15032 5.17059 5.19708 5.20832 5.22073 5.22689 5.23498 5.25917 5.27323 5.28561 5.28808 5.30691 5.31966 5.33435 5.34502 5.35413 5.36472 5.37057 5.39610 5.40310 5.41581 5.42700 5.43670 5.44703 5.45601 5.47431 5.49603 5.50738 5.52397 5.55647 5.56336 5.57181 5.57631 5.58699 5.58989 5.59899 5.60819 5.63084 5.67203 5.70647 5.73123 5.73863 5.74593 5.75162 5.75721 5.79721 5.81709 5.82566 5.89205 5.90403 5.92195 6.07211 6.41378 6.47628 6.49709 6.52898 6.53862 6.61079 6.65770 6.66337 6.66622 6.66862 6.68430 6.69982 6.72446 6.73504 6.74244 6.76606 6.79600 6.87439 6.88461 6.90359 6.93457 6.95019 6.96386 6.96820 6.98063 6.98614 6.99734 7.02794 7.03431 7.06685 7.07916 7.11250 7.12611 7.14123 7.18205 7.22543 7.34099 7.38442 7.39770 7.44208 7.47222 7.68448 8.01825 8.07429 14.33327 14.34009 14.36579 14.37044 14.38045 14.38754 14.38926 14.39689 14.40018 14.41265 14.41870 14.43124 14.43447 14.43844 14.44437 14.45525 14.46094 14.46965 14.48205 14.49006 14.55468 14.64583 14.65056 14.66521 14.67122 14.67711 14.67849 14.82643 14.86696 14.97425 15.01422 15.03458 15.04147 15.05273 15.07898 16.00374 19.35441 19.35798 19.37091 19.37928 19.39696 19.39787 19.42377 19.44367 19.45342 19.47724 19.53092 19.57617 19.58364 19.63900 19.67302 49.99748 50.00561 50.01348 50.04136 50.05253 50.06588 50.16666 66.98221 67.06366 67.09146 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 -0.762886 0.528776 0.483717 0.317908 -0.589726 0.293574 -0.860111 0.604680 0.290890 0.228046 -0.662904 0.359770 -0.644830 0.275626 0.352958 -0.612351 0.347775 0.286148 -0.735939 0.456524 0.278163 1.063981 -0.501223 -0.406555 -0.392012 -0.00000 -3.5698 1.3638 1.8266 4.2356 -67.1189 -62.9477 -69.3116 -4.1416 11.2874 4.0202 -0.6595 3.5117 -2.8522 -4.1416 11.2874 4.0202 -61.4686 50.5844 -5.0499 10.6815 -8.8102 -4.9302 8.5887 2.2954 25.4915 -7.4415 -1275.7357 -759.1063 -610.9833 -17.2712 164.5254 -35.4872 66.8235 27.8553 33.4196 -374.5536 -318.3604 -232.0231 -22.3512 -10.7339 0.4110 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0800058 RMSD=2.944e-09 Dipole=1.5583299,-0.1840005,0.5609376 Quadrupole=-0.5887067,0.8016948,-0.2129881,-4.1807729,-7.5253407,-4.4709286 PG=C01 [X(B1F3H14O7)] 0 0.3228450725 1.8882017061 1.4949047959 0 1.103247271 1.2250947948 1.5980138492 0 0.428788065 2.2640305376 0.5473980324 0 2.6964225456 0.4276811785 0.6260321171 0 1.3004947493 -1.3204219929 -1.7296007987 0 1.3713349695 -1.890687539 -0.9458715154 0 -1.7364010084 0.5006882973 1.2200512919 0 -0.5573596951 1.3383077781 1.4634902141 0 0.3899859373 -0.9841874378 -1.69226768 0 -2.5815801832 0.6715457204 1.643325106 0 2.2694290445 0.2421285613 1.4843035238 0 1.9501747503 -0.6807548128 1.4243871888 0 1.1225786863 -2.2542823425 0.974083914 0 1.2652105149 -3.0868859807 1.4348288083 0 0.1523446475 -2.1302062779 0.8992222866 0 0.57615481 2.4898748102 -0.9817606063 0 1.4193559188 2.0577150812 -1.2270617389 0 -0.1137221118 1.8998182318 -1.3243229782 0 2.7902867461 0.8033422024 -1.230167403 0 2.3165536662 -0.0200890802 -1.5349902551 0 3.5854278701 0.8954279799 -1.7641268131 0 -1.8762195786 -0.3678878007 0.0461567167 0 -1.3945844897 -1.680890912 0.3572772461 0 -3.1795861002 -0.4229028923 -0.3902488468 0 -0.9997669785 0.1425967741 -0.9800902327