Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF8 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2685,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8256,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067541/Gau-129109.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067541/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF8/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 4H2O-BF3/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3805 1.3872 1.3731 1.5528 0.9956 1.0241 1.6622 1.5183 0.9668 0.9876 0.9606 1.7204 0.963 0.9619 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.5257 112.2179 107.842 112.7154 105.7803 106.2825 110.3169 113.0617 111.8352 162.7747 104.356 108.9472 105.581 100.0521 105.8892 104.5491 98.8592 105.2112 117.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 5 9 5 9 7 10 7 10 9 15 9 15 8 1 8 1 -1 -1 -2 -2 172.4727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.0637 184.2932 180.2894 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 -72.7787 53.2856 167.781 -66.1546 47.742 173.8063 -14.0319 -140.7834 52.8587 -57.9406 177.2563 66.4571 -43.9682 64.4361 -9.8562 -119.1266 101.616 -7.6543 109.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 453.3998389758 16 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= 224 RedAO= T EigKep= 2.84D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 31 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00097 0.00273 0.00462 0.00556 0.00949 0.01206 0.01823 0.02565 0.03199 0.03719 0.04189 0.06157 0.06487 0.06969 0.07658 0.09858 0.10282 0.11072 0.11626 0.12630 0.12817 0.15154 0.15390 0.17522 0.21197 0.23868 0.26523 0.26641 0.35244 0.42917 0.45820 0.47640 0.50246 0.50374 0.51446 0.53821 0.54985 0.55500 0.55758 0.58435 1.71396 -1.72551296e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.61501 2.63701 2.62585 2.94534 1.87449 1.92134 3.20786 2.94734 1.83792 1.86248 1.82043 3.30612 1.83164 1.81844 1.81601 1.94813 1.96994 1.87619 1.96839 1.85169 1.83951 1.93851 1.96053 1.97008 2.74117 1.78974 1.94126 1.84397 1.66484 2.18855 1.86159 1.83150 1.86787 2.29048 2.95543 2.80048 3.18667 3.06370 -1.49322 0.73188 2.70359 -1.35449 0.61214 2.83725 -0.46174 -2.68163 0.99606 -0.93294 -3.07332 1.28086 0.10020 2.10476 -0.38004 -2.56631 1.58255 -0.60372 2.25945 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00026 -0.00016 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00014 -0.00007 -0.00007 0.00023 -0.00004 0.00005 -0.00003 -0.00009 -0.00026 -0.00003 0.00022 0.00004 0.00035 -0.00000 -0.00018 -0.00005 -0.00002 0.00008 -0.00018 0.00008 -0.00019 0.00005 -0.00022 -0.00024 0.00002 0.00035 0.00039 0.00007 0.00010 0.00009 -0.00014 -0.00032 -0.00105 -0.00033 -0.00106 -0.00034 -0.00003 -0.00001 0.00000 0.00004 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00006 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00004 -0.00009 0.00001 0.00000 0.00012 -0.00002 0.00002 0.00002 0.00018 0.00008 0.00012 0.00002 0.00003 0.00010 0.00011 0.00009 0.00010 0.00010 0.00011 -0.00012 -0.00014 -0.00022 -0.00019 -0.00023 -0.00020 0.00017 0.00021 0.00015 -0.00011 0.00006 -0.00020 0.00013 0.00002 -0.00002 0.00001 0.00004 0.00004 0.00003 -0.00027 -0.00015 0.00000 -0.00002 0.00000 0.00008 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00013 -0.00005 -0.00008 0.00017 -0.00008 -0.00005 -0.00001 -0.00008 -0.00014 -0.00004 0.00024 0.00005 0.00054 0.00008 -0.00005 -0.00003 0.00001 0.00019 -0.00007 0.00017 -0.00009 0.00015 -0.00011 -0.00036 -0.00012 0.00014 0.00019 -0.00016 -0.00010 0.00026 0.00007 -0.00017 -0.00116 -0.00027 -0.00126 -0.00021 2.61502 2.63699 2.62585 2.94538 1.87453 1.92138 3.20758 2.94719 1.83793 1.86246 1.82043 3.30620 1.83165 1.81845 1.81601 1.94815 1.96992 1.87619 1.96841 1.85170 1.83949 1.93838 1.96048 1.97000 2.74134 1.78966 1.94121 1.84396 1.66476 2.18841 1.86154 1.83173 1.86792 2.29102 2.95551 2.80043 3.18664 3.06371 -1.49304 0.73181 2.70375 -1.35458 0.61229 2.83714 -0.46210 -2.68176 0.99620 -0.93274 -3.07348 1.28076 0.10045 2.10483 -0.38021 -2.56747 1.58228 -0.60498 2.25924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001308 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.631173e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3838 1.3954 1.3895 1.5586 0.9919 1.0167 1.6975 1.5597 0.9726 0.9856 0.9633 1.7495 0.9693 0.9623 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.6198 112.8695 107.498 112.7802 106.0939 105.3962 111.0686 112.33 112.8771 157.0575 102.5445 111.2261 105.6518 95.3884 125.3948 106.661 104.9371 107.021 131.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 5 9 5 7 10 7 9 15 9 8 1 8 -1 -1 -2 169.3337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 160.456 182.5828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 -85.5554 41.9339 154.9041 -77.6066 35.0731 162.5624 -26.4556 -153.6463 57.0703 -53.4534 -176.0882 73.3881 5.7408 120.5938 -21.7748 -147.0389 90.6736 -34.5904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146999233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4926,-.7223,-.1689;.1974,-.4946,-1.4981;-.4825,-1.4956,.4439;1.7571,-1.2295,.0027;.4692,.6461,.5648;1.2684,1.1853,.3163;-.4013,1.1653,.4177;-2.3303,-1.0272,.8656;-1.7789,1.7357,.1313;-2.4019,1.0193,.4031;2.7532,1.6443,-.2735;3.2934,.9128,.0433;-1.8878,1.8257,-.8189;2.7089,1.5172,-1.2259;-3.1299,-.4874,.8029;-3.6646,-.9074,.1262; 0.000000 1.380487 0.000000 1.387212 2.288105 0.000000 1.373123 2.285773 2.298027 0.000000 1.552792 2.372864 2.346723 2.343553 0.000000 2.115657 2.694672 3.204544 2.483571 0.995622 0.000000 2.169316 2.604629 2.662237 3.250445 1.024143 1.672912 0.000000 3.021904 3.501421 1.952344 4.182311 3.275244 4.259969 2.954381 0.000000 3.360270 3.396334 3.495671 4.616445 2.535534 3.102148 1.518295 2.911480 0.000000 3.426172 3.558546 3.163951 4.744935 2.899793 3.675167 2.006047 2.099260 0.987627 0.000000 3.274394 3.550558 4.565425 3.054055 2.629776 1.662230 3.264620 5.854543 4.550986 5.236757 0.000000 3.250030 3.733864 4.496443 2.636554 2.884276 2.061327 3.722131 6.005417 5.139302 5.707659 0.962959 0.000000 3.546962 3.192702 3.821037 4.826380 2.976814 3.414798 2.043330 3.342433 0.960635 1.551740 4.676436 5.331175 0.000000 3.323326 3.229426 4.695769 3.155924 2.996963 2.136264 3.535350 6.020110 4.693607 5.387263 0.961857 1.522437 4.625024 0.000000 3.757972 4.045460 2.855574 5.007339 3.780895 4.730785 3.213297 0.966803 2.686761 1.720424 6.349302 6.617881 3.085971 6.498200 0.000000 4.171756 4.209952 3.251545 5.432569 4.437728 5.361889 3.876839 1.530154 3.246810 2.320092 6.917951 7.192549 3.394037 6.951842 0.959184 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4336,-.8006,.0867;-.3866,-.5521,1.4438;.7152,-1.4416,-.3534;-1.5816,-1.4579,-.2813;-.4611,.5677,-.6469;-1.3502,1.0017,-.5357;.3036,1.1886,-.3666;2.5348,-.7448,-.4766;1.5362,1.9214,.1324;2.2784,1.29,-.0286;-2.9556,1.2683,-.1971;-3.3435,.4791,-.5897;1.4788,2.0143,1.0868;-3.05,1.1378,.7511;3.2413,-.1113,-.2912;3.7076,-.4692,.4668; 2.0377957 0.9778028 0.7728185 -24.64972 -24.64220 -24.64155 -19.18219 -19.18144 -19.16176 -19.15825 -6.86546 -1.20810 -1.16493 -1.15967 -1.08707 -1.06986 -1.05655 -1.04245 -0.61085 -0.59221 -0.58730 -0.57853 -0.56449 -0.53127 -0.51093 -0.50225 -0.45852 -0.44762 -0.43530 -0.42013 -0.41584 -0.41440 -0.39644 -0.38907 -0.37649 -0.36952 -0.36601 -0.35901 -0.34774 -0.02725 -0.00909 0.02623 0.04106 0.05359 0.07118 0.09688 0.10194 0.11313 0.12040 0.12311 0.13718 0.14369 0.15007 0.15463 0.16079 0.17949 0.19204 0.19742 0.20266 0.22387 0.22494 0.24051 0.25272 0.25593 0.26111 0.27158 0.27858 0.28271 0.28956 0.30051 0.30637 0.32131 0.32758 0.34594 0.35273 0.36116 0.37383 0.38523 0.41255 0.44035 0.45513 0.47419 0.47849 0.48398 0.49027 0.51140 0.52301 0.54856 0.55472 0.56101 0.57842 0.61528 0.62768 0.64627 0.73818 0.88612 0.89744 0.92128 0.94206 0.95485 0.97026 0.97647 0.99234 1.00195 1.02276 1.03494 1.04825 1.08249 1.13738 1.20941 1.23014 1.24631 1.25192 1.26000 1.28800 1.30990 1.32391 1.34376 1.35406 1.36914 1.37529 1.39535 1.40389 1.41107 1.41831 1.44288 1.45236 1.46236 1.49111 1.50444 1.53709 1.56508 1.58951 1.60326 1.61021 1.66402 1.66726 1.71828 1.73368 1.86012 1.93507 1.94986 1.97282 1.98830 2.00492 2.01611 2.05767 2.09305 2.18081 2.22937 2.25553 2.28114 2.32258 2.35280 2.40605 2.50935 2.53766 2.59219 2.63831 2.65500 2.72210 2.78496 2.84591 3.05901 3.08019 3.08656 3.10071 3.13743 3.16893 3.21014 3.25021 3.28004 3.28731 3.30361 3.39688 3.59932 3.65680 3.66362 3.75832 3.77779 3.79423 3.80629 3.80803 3.83172 3.83819 3.84101 3.86261 3.87440 3.88169 3.89477 3.97887 3.98669 4.09054 4.27553 4.28764 4.38874 4.64440 4.65649 4.94797 4.97149 4.98344 5.05882 5.31868 5.34411 5.35631 5.44024 5.55770 5.58871 5.63304 5.71970 6.29278 6.32163 6.34837 6.36682 6.40696 6.44260 6.44939 6.59343 6.64776 14.55826 49.83968 49.85348 49.87910 49.93494 66.82323 66.83987 66.84206 1-A. -0.1170 2.1767 2.1541 3.0646 -34.7490 -53.5042 -47.5899 -3.9261 5.1283 4.2336 10.5320 -8.2232 -2.3088 -3.9261 5.1283 4.2336 -15.6741 -8.9331 1.6789 8.8624 -14.0855 29.2816 -1.4975 5.8049 11.9207 -1.7182 -872.5512 -464.4926 -143.0078 -19.5990 71.2173 -3.5079 16.8821 7.2383 12.1444 -275.2966 -172.5179 -83.8328 18.0593 0.5112 0.0063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1837,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; 0.000000 1.383801 0.000000 1.395445 2.298939 0.000000 1.389538 2.310905 2.319408 0.000000 1.558609 2.375111 2.362704 2.347350 0.000000 2.127148 2.800722 3.193981 2.416383 0.991936 0.000000 2.160365 2.520671 2.752797 3.230645 1.016731 1.673865 0.000000 2.841271 3.246625 1.841558 4.060481 3.138039 4.127539 2.926801 0.000000 3.366002 3.264514 3.633013 4.621434 2.565126 3.169341 1.559664 2.989557 0.000000 3.406889 3.399948 3.284715 4.750503 2.881729 3.687192 2.017836 2.209966 0.985581 0.000000 3.245945 3.781124 4.465899 2.781624 2.639472 1.697526 3.336368 5.706080 4.747340 5.348520 0.000000 2.891859 3.493778 4.098186 2.074662 2.763890 2.032261 3.610773 5.572068 5.088105 5.564853 0.969263 0.000000 3.571433 3.078277 3.974096 4.827057 3.047549 3.555682 2.109144 3.411664 0.963329 1.552955 4.991238 5.295341 0.000000 3.866211 4.107590 5.181341 3.427248 3.333476 2.387434 3.871863 6.380164 5.129530 5.830749 0.962279 1.549283 5.227531 0.000000 3.582948 3.820474 2.766298 4.877306 3.585608 4.559617 3.113200 0.972588 2.696658 1.749525 6.218058 6.208985 3.141758 6.848075 0.000000 4.281068 4.371885 3.345868 5.557787 4.480269 5.456937 4.013481 1.554547 3.459053 2.490131 7.092103 7.028330 3.742489 7.700833 0.960991 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4019,-.7526,.1613;-.1669,-.5019,1.5017;.634,-1.4904,-.4131;-1.6531,-1.3098,-.0727;-.4156,.6201,-.5768;-1.3147,1.0372,-.5373;.3224,1.2401,-.2532;2.3571,-.8479,-.5107;1.614,1.9408,.2694;2.319,1.2937,.0335;-3.0069,1.0957,-.4163;-3.1191,.1474,-.2502;1.6187,1.9909,1.2314;-3.5011,1.5563,.269;3.0757,-.1927,-.4947;3.8638,-.6471,-.185; 2.0624307 0.9777858 0.7919819 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 -4.60277214e-02 8.56376341e-01 8.47497224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.000265612 -0.000513433 0.002198584 -0.002357696 0.003392771 -0.007005226 -0.007829145 -0.002865824 0.004056654 0.007725189 0.000007971 0.001495330 0.000095165 0.002717558 0.001686458 -0.001575945 -0.000882069 0.000454572 0.002664195 -0.001576225 -0.000153637 0.004669662 -0.003658428 -0.000227410 0.000125227 0.001263053 0.001845219 -0.001601021 0.000155183 -0.000261557 -0.001255170 0.001604249 0.001272806 0.002493986 -0.002507141 0.001087255 -0.001040021 0.001074182 -0.002821815 0.000691534 0.000372097 -0.003496590 -0.000322396 0.003429788 0.001587722 -0.002749178 -0.002013732 -0.001718366 0.007829145 0.002726674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.587595801399 -630.587596075447 -0.000000274049 -630.587596074299 0.000000001149 -630.587596079752 -0.000000005453 -630.587596079830 -0.000000000079 -630.587596079859 -0.000000000029 -630.587596080 6 6.287086803170e+02 -2.406607162381e+03 6.928488324165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10275.500S Fri Apr 21 08:45:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.877166 -0.347081 -0.383550 -0.355171 -0.892918 0.494931 0.555587 0.308248 -0.674755 0.427873 -0.538519 0.288996 0.270533 0.277549 -0.582417 0.273528 -0.00000 -24.65426 -24.65238 -24.64382 -19.18766 -19.17064 -19.15752 -19.15007 -6.87456 -1.21046 -1.17018 -1.16281 -1.08688 -1.05884 -1.04890 -1.03470 -0.61787 -0.59621 -0.57920 -0.57356 -0.56100 -0.53160 -0.51257 -0.50527 -0.45262 -0.44123 -0.43263 -0.42140 -0.41900 -0.40926 -0.40015 -0.39367 -0.37533 -0.37372 -0.36105 -0.35600 -0.34203 -0.02057 -0.00297 0.02765 0.04619 0.05167 0.07613 0.08647 0.11534 0.11820 0.11959 0.12754 0.14176 0.14923 0.15832 0.16198 0.17084 0.18039 0.18552 0.18959 0.20408 0.21704 0.22527 0.24223 0.24549 0.25415 0.26238 0.26769 0.27912 0.29444 0.30168 0.30780 0.31453 0.32509 0.34323 0.34785 0.35478 0.36319 0.37737 0.38214 0.39279 0.42897 0.45033 0.47241 0.48571 0.49109 0.49315 0.51835 0.52232 0.53942 0.54484 0.55579 0.58983 0.61421 0.63634 0.65042 0.74144 0.87266 0.90774 0.92946 0.95081 0.96559 0.96773 0.98919 1.00643 1.01087 1.01973 1.03822 1.06504 1.08268 1.14432 1.21546 1.23423 1.25113 1.25774 1.28131 1.29950 1.30974 1.32789 1.33497 1.35433 1.37296 1.37617 1.38212 1.39398 1.40209 1.42694 1.43626 1.44879 1.45355 1.47424 1.49162 1.52754 1.54551 1.57938 1.58611 1.62041 1.68297 1.69438 1.72751 1.75680 1.88160 1.92854 1.95400 1.96317 1.99391 2.00880 2.04501 2.08110 2.08666 2.20610 2.20740 2.24663 2.25717 2.30567 2.37799 2.39418 2.43861 2.45699 2.59466 2.60804 2.66371 2.68443 2.76773 2.80043 3.06909 3.07738 3.09944 3.12942 3.13507 3.17956 3.20393 3.24980 3.28321 3.29499 3.30124 3.39030 3.61436 3.65687 3.69247 3.73775 3.77302 3.78567 3.80248 3.80744 3.83421 3.83655 3.84844 3.86951 3.87482 3.87836 3.90380 3.97230 3.97992 4.07578 4.25283 4.26718 4.36346 4.63597 4.64757 4.94159 4.94408 4.98108 5.04793 5.32149 5.34013 5.35925 5.41525 5.58021 5.59705 5.63593 5.69315 6.29296 6.30543 6.36043 6.37337 6.39383 6.43515 6.45388 6.58660 6.65426 14.53202 49.83255 49.85203 49.87023 49.92723 66.81709 66.82971 66.84360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.861593 -0.314887 -0.363881 -0.382477 -0.869940 0.506032 0.556503 0.301064 -0.656854 0.406474 -0.565733 0.292005 0.271972 0.281890 -0.614768 0.291007 -0.00000 7.24246436e-02 9.32858700e-01 7.83059107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1841 2.3711 1.9903 3.1012 -29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942 13.7208 -5.9702 -7.7506 -7.8656 0.4581 5.0942 4.7254 -2.8137 3.6775 -3.6244 -4.6011 27.8857 2.0894 4.3338 10.7506 -1.7049 -689.0896 -432.1248 -159.2562 -100.9511 -25.2870 -37.4591 15.4002 8.1758 14.3494 -213.7347 -211.5746 -84.0263 37.1902 -1.9511 11.6228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5875961 5.307E-9 7.05E-6 8.6570789,-3.0852359,-5.571843,6.7481271,-1.2839207,-4.7118954 C01 [X(B1F3H8O4)] -0.2799266 0.9081116 -0.7652625 -0.000004988 -0.000000902 -0.000019207 0.000005932 -0.000005799 0.000013702 0.000003011 0.000001778 0.000001758 -0.000001800 -0.000001534 0.000002140 -0.000007819 0.000010244 0.000001425 0.000003155 0.000003105 -0.000008133 0.000002080 -0.000007719 0.000002856 0.000000197 -0.000000134 0.000002629 -0.000013102 0.000000302 -0.000000207 0.000018582 0.000004438 0.000001359 0.000001973 -0.000003121 0.000009830 0.000000723 0.000004822 -0.000004188 0.000006830 -0.000000215 0.000001660 -0.000004529 -0.000004430 -0.000002416 -0.000016205 0.000001565 -0.000013409 0.000005962 -0.000002400 0.000010201 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1836,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF8 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1837,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; Optimization 4H2O-BF3/ CONF8 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 10 11 11 15 2 3 4 5 6 7 11 9 15 10 13 15 12 14 16 1.3838 1.3954 1.3895 1.5586 0.9919 1.0167 1.6975 1.5597 0.9726 0.9856 0.9633 1.7495 0.9693 0.9623 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 10 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 10 16 16 111.6198 112.8695 107.498 112.7802 106.0939 105.3962 111.0686 112.33 112.8771 157.0575 102.5445 111.2261 105.6518 95.3884 125.3948 106.661 104.9371 107.021 131.2347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 5 9 5 9 7 10 7 10 9 15 9 15 8 1 8 1 -1 -1 -2 -2 169.3337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 160.456 182.5828 175.5371 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 13 13 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 -85.5554 41.9339 154.9041 -77.6066 35.0731 162.5624 -26.4556 -153.6463 57.0703 -53.4534 -176.0882 73.3881 5.7408 120.5938 -21.7748 -147.0389 90.6736 -34.5904 129.4572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00081 0.00155 0.00305 0.00402 0.00581 0.00920 0.01282 0.01494 0.01569 0.01701 0.02143 0.02307 0.03010 0.03419 0.03682 0.03868 0.04885 0.05634 0.07682 0.07972 0.09614 0.10190 0.10516 0.11672 0.12289 0.16148 0.19312 0.23084 0.30223 0.32164 0.36718 0.39557 0.41044 0.46221 0.46641 0.49087 0.51049 0.53561 0.54065 0.54454 1.03569 Angle between quadratic step and forces= 73.80 degrees. 1 2 3 0.00106980 0.00000377 0.00000000 0.00000320 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.61501 2.63701 2.62585 2.94534 1.87449 1.92134 3.20786 2.94734 1.83792 1.86248 1.82043 3.30612 1.83164 1.81844 1.81601 1.94813 1.96994 1.87619 1.96839 1.85169 1.83951 1.93851 1.96053 1.97008 2.74117 1.78974 1.94126 1.84397 1.66484 2.18855 1.86159 1.83150 1.86787 2.29048 2.95543 2.80048 3.18667 3.06370 -1.49322 0.73188 2.70359 -1.35449 0.61214 2.83725 -0.46174 -2.68163 0.99606 -0.93294 -3.07332 1.28086 0.10020 2.10476 -0.38004 -2.56631 1.58255 -0.60372 2.25945 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00006 0.00003 -0.00004 -0.00013 0.00008 -0.00002 -0.00008 -0.00000 0.00010 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00009 0.00004 -0.00001 0.00003 -0.00002 -0.00031 -0.00003 -0.00009 -0.00094 -0.00012 0.00050 0.00024 0.00302 0.00028 -0.00030 0.00013 0.00015 0.00054 0.00049 0.00048 0.00043 0.00051 0.00045 -0.00040 -0.00037 0.00028 0.00039 0.00008 0.00019 -0.00003 -0.00067 -0.00048 -0.00460 -0.00090 -0.00501 -0.00113 -0.00006 -0.00002 0.00001 0.00006 0.00003 -0.00004 -0.00013 0.00008 -0.00002 -0.00008 -0.00000 0.00010 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00009 0.00004 -0.00001 0.00003 -0.00002 -0.00031 -0.00003 -0.00009 -0.00094 -0.00012 0.00049 0.00023 0.00301 0.00028 -0.00030 0.00013 0.00015 0.00054 0.00049 0.00048 0.00043 0.00051 0.00045 -0.00040 -0.00037 0.00028 0.00039 0.00008 0.00019 -0.00003 -0.00067 -0.00048 -0.00460 -0.00090 -0.00501 -0.00113 2.61495 2.63699 2.62586 2.94540 1.87452 1.92130 3.20773 2.94742 1.83790 1.86239 1.82043 3.30622 1.83164 1.81845 1.81597 1.94818 1.96993 1.87621 1.96839 1.85167 1.83947 1.93842 1.96057 1.97007 2.74120 1.78972 1.94095 1.84394 1.66475 2.18761 1.86146 1.83199 1.86810 2.29349 2.95571 2.80018 3.18680 3.06385 -1.49268 0.73237 2.70407 -1.35406 0.61265 2.83770 -0.46214 -2.68201 0.99635 -0.93255 -3.07324 1.28105 0.10017 2.10409 -0.38052 -2.57091 1.58166 -0.60873 2.25833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.006257 0.001070 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.383259e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 454.4767222913 16 16 16 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) -0.0146687239 0.000000 1.383801 0.000000 1.395445 2.298939 0.000000 1.389538 2.310905 2.319408 0.000000 1.558609 2.375111 2.362704 2.347350 0.000000 2.127148 2.800722 3.193981 2.416383 0.991936 0.000000 2.160365 2.520671 2.752797 3.230645 1.016731 1.673865 0.000000 2.841271 3.246625 1.841558 4.060481 3.138039 4.127539 2.926801 0.000000 3.366002 3.264514 3.633013 4.621434 2.565126 3.169341 1.559664 2.989557 0.000000 3.406889 3.399948 3.284715 4.750503 2.881729 3.687192 2.017836 2.209966 0.985581 0.000000 3.245945 3.781124 4.465899 2.781624 2.639472 1.697526 3.336368 5.706080 4.747340 5.348520 0.000000 2.891859 3.493778 4.098186 2.074662 2.763890 2.032261 3.610773 5.572068 5.088105 5.564853 0.969263 0.000000 3.571433 3.078277 3.974096 4.827057 3.047549 3.555682 2.109144 3.411664 0.963329 1.552955 4.991238 5.295341 0.000000 3.866211 4.107590 5.181341 3.427248 3.333476 2.387434 3.871863 6.380164 5.129530 5.830749 0.962279 1.549283 5.227531 0.000000 3.582948 3.820474 2.766298 4.877306 3.585608 4.559617 3.113200 0.972588 2.696658 1.749525 6.218058 6.208985 3.141758 6.848075 0.000000 4.281068 4.371885 3.345868 5.557787 4.480269 5.456937 4.013481 1.554547 3.459053 2.490131 7.092103 7.028330 3.742489 7.700833 0.960991 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4019,-.7526,.1613;-.1669,-.5019,1.5017;.634,-1.4904,-.4131;-1.6531,-1.3098,-.0727;-.4156,.6201,-.5768;-1.3147,1.0372,-.5373;.3224,1.2401,-.2532;2.3571,-.8479,-.5107;1.614,1.9408,.2694;2.319,1.2937,.0335;-3.0069,1.0957,-.4163;-3.1191,.1474,-.2502;1.6187,1.9909,1.2314;-3.5011,1.5563,.269;3.0757,-.1927,-.4947;3.8638,-.6471,-.185; 2.0624307 0.9777858 0.7919819 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= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587596079866 -630.587596080 1 6.287086773328e+02 -2.406607146837e+03 6.928488198570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.36D+01 9.02D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 2.11D+00 1.99D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 3.39D-02 2.28D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 1.08D-04 1.31D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 2.03D-07 3.87D-05. 34 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 2.46D-10 2.10D-06. 6 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 2.18D-13 4.35D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.96D-09 XBig12= 2.03D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.657 -1.309 46.413 0.286 2.040 41.556 61.655 -1.295 55.087 0.244 2.731 52.226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3165.500S Fri Apr 21 08:58:55 2023 -24.65426 -24.65238 -24.64382 -19.18766 -19.17064 -19.15752 -19.15007 -6.87456 -1.21046 -1.17018 -1.16281 -1.08688 -1.05884 -1.04890 -1.03470 -0.61787 -0.59621 -0.57920 -0.57356 -0.56100 -0.53160 -0.51257 -0.50527 -0.45262 -0.44123 -0.43263 -0.42140 -0.41900 -0.40926 -0.40015 -0.39367 -0.37533 -0.37372 -0.36105 -0.35600 -0.34203 -0.02057 -0.00297 0.02765 0.04619 0.05167 0.07613 0.08647 0.11534 0.11820 0.11959 0.12754 0.14176 0.14923 0.15832 0.16198 0.17084 0.18039 0.18552 0.18959 0.20408 0.21704 0.22527 0.24223 0.24549 0.25415 0.26238 0.26769 0.27912 0.29444 0.30168 0.30780 0.31453 0.32509 0.34323 0.34785 0.35478 0.36319 0.37737 0.38214 0.39279 0.42897 0.45033 0.47241 0.48571 0.49109 0.49315 0.51835 0.52232 0.53942 0.54484 0.55579 0.58983 0.61421 0.63634 0.65042 0.74144 0.87266 0.90774 0.92946 0.95081 0.96559 0.96773 0.98919 1.00643 1.01087 1.01973 1.03822 1.06504 1.08268 1.14432 1.21546 1.23423 1.25113 1.25774 1.28131 1.29950 1.30974 1.32789 1.33497 1.35433 1.37296 1.37617 1.38212 1.39398 1.40209 1.42694 1.43626 1.44879 1.45355 1.47424 1.49162 1.52754 1.54551 1.57938 1.58611 1.62041 1.68297 1.69438 1.72751 1.75680 1.88160 1.92854 1.95400 1.96317 1.99391 2.00880 2.04501 2.08110 2.08666 2.20610 2.20740 2.24663 2.25717 2.30567 2.37799 2.39418 2.43861 2.45699 2.59466 2.60804 2.66371 2.68443 2.76773 2.80043 3.06909 3.07738 3.09944 3.12942 3.13507 3.17956 3.20393 3.24980 3.28321 3.29499 3.30124 3.39030 3.61436 3.65687 3.69247 3.73775 3.77302 3.78567 3.80248 3.80744 3.83421 3.83655 3.84844 3.86951 3.87482 3.87836 3.90380 3.97230 3.97992 4.07578 4.25283 4.26718 4.36346 4.63597 4.64757 4.94159 4.94408 4.98108 5.04793 5.32149 5.34013 5.35925 5.41525 5.58021 5.59705 5.63593 5.69315 6.29296 6.30543 6.36043 6.37337 6.39383 6.43515 6.45388 6.58660 6.65426 14.53202 49.83255 49.85203 49.87023 49.92723 66.81709 66.82971 66.84360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.861593 -0.314887 -0.363881 -0.382477 -0.869940 0.506032 0.556503 0.301064 -0.656854 0.406474 -0.565733 0.292005 0.271972 0.281890 -0.614767 0.291007 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.861593 -0.314887 -0.363881 -0.382477 0.192595 0.021592 0.008162 -0.022696 0.00000 7.24245241e-02 9.32858785e-01 7.83059306e-01 5.66565382e+01 -1.30850517e+00 4.64133475e+01 2.86328153e-01 2.03988901e+00 4.15555770e+01 -0.0011 -0.0011 -0.0001 2.6548 4.1682 4.8798 26.8761 39.9124 60.8438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8641 39.9107 60.8420 79.7971 130.2632 167.2942 177.0117 204.3809 219.7141 245.4441 267.9541 332.5326 338.2138 353.9473 391.2546 399.4104 475.1805 483.8664 490.3929 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0.124303e+01 0.094483 0.217554 14 0.122133e+01 0.086833 0.199941 15 0.117836e+01 0.071278 0.164124 16 0.117031e+01 0.068299 0.157265 17 0.111229e+01 0.046219 0.106423 18 0.110719e+01 0.044222 0.101824 19 0.110352e+01 0.042781 0.098507 20 0.109378e+01 0.038931 0.089642 21 0.107709e+01 0.032251 0.074261 22 0.106601e+01 0.027761 0.063923 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.686750e+06 5.836799 13.439726 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1841 2.3711 1.9903 3.1012 -29.5853 -49.2762 -51.0567 -7.8655 0.4581 5.0942 13.7208 -5.9702 -7.7506 -7.8655 0.4581 5.0942 4.7254 -2.8137 3.6775 -3.6244 -4.6011 27.8857 2.0894 4.3338 10.7506 -1.7049 -689.0895 -432.1248 -159.2562 -100.9511 -25.2870 -37.4591 15.4002 8.1758 14.3494 -213.7347 -211.5746 -84.0263 37.1902 -1.9511 11.6228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5875961 1.477E-9 7.051E-6 0.1133356 0.1268482 -630.4607478 -630.4598037 -630.514739 8.6570805,-3.0852369,-5.5718436,6.7481261,-1.2839216,-4.7118953 C01 [X(B1F3H8O4)] -0.2799266 0.9081117 -0.7652627 1.9944512 0.0658189 -0.0165327 0.0673493 1.8985841 -0.0417698 -0.0611259 0.0593822 1.7740275 -0.5535855 0.0020966 -0.1528713 0.0230926 -0.5046406 0.048244 -0.1407346 -0.0133833 -0.9661936 -0.9044021 -0.211505 0.2200241 -0.2285966 -0.704033 0.1768965 0.2549095 0.1697196 -0.5860702 -1.1005989 0.1231416 -0.0135641 0.1274661 -0.5980516 0.0092043 -0.0059188 -0.0116003 -0.4376276 -1.2957328 0.0761883 -0.0066778 0.0789577 -0.9891669 -0.1500428 -0.051798 -0.1822839 -0.5885869 0.9856719 0.2602168 -0.0927502 0.2572712 0.329504 -0.0133792 -0.128135 -0.0131719 0.3191678 1.1711406 -0.3803177 0.1140059 -0.4129691 0.4145836 -0.0475387 0.201104 -0.0773059 0.3134877 0.6476118 -0.0539974 -0.0809198 -0.0851017 0.2504653 -0.0043245 -0.0707385 -0.0264265 0.3289287 -1.0185424 0.0901396 0.0642618 0.1095507 -0.8225278 0.1546889 0.005695 0.1659114 -0.4718889 0.4259252 0.1729301 -0.1232829 0.1895534 0.6855954 -0.175057 -0.1524649 -0.179935 0.3333091 -0.9302084 -0.1461893 -0.0499598 -0.1540094 -0.6113937 0.01635 -0.025333 0.0139238 -0.4393175 0.4218677 0.0788711 0.0446367 0.1106662 0.3928389 -0.0158743 0.0495553 -0.024882 0.2637087 0.3025479 -0.0362201 -0.0302924 -0.0544237 0.3407632 -0.0580535 -0.0099893 -0.0220472 0.2335054 0.3167069 0.0033288 0.0517998 0.0388885 0.329236 -0.0030736 0.0543977 0.0297443 0.2397973 -0.7688481 -0.0340914 0.0973133 -0.002769 -0.6230869 0.1256597 0.1148684 0.1382527 -0.6584399 0.3059951 -0.010411 -0.0251909 -0.0649262 0.2113301 -0.02193 -0.0342919 -0.025898 0.3421924 56.1088217|2.1062618|46.767241|-1.4860632|-2.3729948|41.7493999 -0.000004951 -0.000000914 -0.000019234 0.000005926 -0.000005798 0.000013697 0.000003001 0.000001761 0.000001771 -0.000001808 -0.000001532 0.000002141 -0.000007829 0.000010257 0.000001452 0.000003167 0.000003111 -0.000008139 0.000002073 -0.000007718 0.000002851 0.000000177 -0.000000131 0.000002629 -0.000013092 0.000000323 -0.000000197 0.000018573 0.000004421 0.000001367 0.000001972 -0.000003104 0.000009838 0.000000720 0.000004801 -0.000004191 0.000006830 -0.000000214 0.000001645 -0.000004530 -0.000004424 -0.000002419 -0.000016221 0.000001544 -0.000013418 0.000005990 -0.000002383 0.000010208 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1836,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1837,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF8 #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 4H2O-BF3/ CONF8 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 454.4767222913 16 16 16 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) -0.0146687239 0.000000 1.383801 0.000000 1.395445 2.298939 0.000000 1.389538 2.310905 2.319408 0.000000 1.558609 2.375111 2.362704 2.347350 0.000000 2.127148 2.800722 3.193981 2.416383 0.991936 0.000000 2.160365 2.520671 2.752797 3.230645 1.016731 1.673865 0.000000 2.841271 3.246625 1.841558 4.060481 3.138039 4.127539 2.926801 0.000000 3.366002 3.264514 3.633013 4.621434 2.565126 3.169341 1.559664 2.989557 0.000000 3.406889 3.399948 3.284715 4.750503 2.881729 3.687192 2.017836 2.209966 0.985581 0.000000 3.245945 3.781124 4.465899 2.781624 2.639472 1.697526 3.336368 5.706080 4.747340 5.348520 0.000000 2.891859 3.493778 4.098186 2.074662 2.763890 2.032261 3.610773 5.572068 5.088105 5.564853 0.969263 0.000000 3.571433 3.078277 3.974096 4.827057 3.047549 3.555682 2.109144 3.411664 0.963329 1.552955 4.991238 5.295341 0.000000 3.866211 4.107590 5.181341 3.427248 3.333476 2.387434 3.871863 6.380164 5.129530 5.830749 0.962279 1.549283 5.227531 0.000000 3.582948 3.820474 2.766298 4.877306 3.585608 4.559617 3.113200 0.972588 2.696658 1.749525 6.218058 6.208985 3.141758 6.848075 0.000000 4.281068 4.371885 3.345868 5.557787 4.480269 5.456937 4.013481 1.554547 3.459053 2.490131 7.092103 7.028330 3.742489 7.700833 0.960991 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4019,-.7526,.1613;-.1669,-.5019,1.5017;.634,-1.4904,-.4131;-1.6531,-1.3098,-.0727;-.4156,.6201,-.5768;-1.3147,1.0372,-.5373;.3224,1.2401,-.2532;2.3571,-.8479,-.5107;1.614,1.9408,.2694;2.319,1.2937,.0335;-3.0069,1.0957,-.4163;-3.1191,.1474,-.2502;1.6187,1.9909,1.2314;-3.5011,1.5563,.269;3.0757,-.1927,-.4947;3.8638,-.6471,-.185; 2.0624307 0.9777858 0.7919819 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= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587596079865 -630.587596080 1 6.287086818727e+02 -2.406607149593e+03 6.928488180730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT57.500S Fri Apr 21 08:59:11 2023 -24.65426 -24.65238 -24.64382 -19.18766 -19.17064 -19.15752 -19.15007 -6.87456 -1.21046 -1.17018 -1.16281 -1.08688 -1.05884 -1.04890 -1.03470 -0.61787 -0.59621 -0.57920 -0.57356 -0.56100 -0.53160 -0.51257 -0.50527 -0.45262 -0.44123 -0.43263 -0.42140 -0.41900 -0.40926 -0.40015 -0.39367 -0.37533 -0.37372 -0.36105 -0.35600 -0.34203 -0.02057 -0.00297 0.02765 0.04619 0.05167 0.07613 0.08647 0.11534 0.11820 0.11959 0.12754 0.14176 0.14923 0.15832 0.16198 0.17084 0.18039 0.18552 0.18959 0.20408 0.21704 0.22527 0.24223 0.24549 0.25415 0.26238 0.26769 0.27912 0.29444 0.30168 0.30780 0.31453 0.32509 0.34323 0.34785 0.35478 0.36319 0.37737 0.38214 0.39279 0.42897 0.45033 0.47241 0.48571 0.49109 0.49315 0.51835 0.52232 0.53942 0.54484 0.55579 0.58983 0.61421 0.63634 0.65042 0.74144 0.87266 0.90774 0.92946 0.95081 0.96559 0.96773 0.98919 1.00643 1.01087 1.01973 1.03822 1.06504 1.08268 1.14432 1.21546 1.23423 1.25113 1.25774 1.28131 1.29950 1.30974 1.32789 1.33497 1.35433 1.37296 1.37617 1.38212 1.39398 1.40209 1.42694 1.43626 1.44879 1.45355 1.47424 1.49162 1.52754 1.54551 1.57938 1.58611 1.62041 1.68297 1.69438 1.72751 1.75680 1.88160 1.92854 1.95400 1.96317 1.99391 2.00880 2.04501 2.08110 2.08666 2.20610 2.20740 2.24663 2.25717 2.30567 2.37799 2.39418 2.43861 2.45699 2.59466 2.60804 2.66371 2.68443 2.76773 2.80043 3.06909 3.07738 3.09944 3.12942 3.13507 3.17956 3.20393 3.24980 3.28321 3.29499 3.30124 3.39030 3.61436 3.65687 3.69247 3.73775 3.77302 3.78567 3.80248 3.80744 3.83421 3.83655 3.84844 3.86951 3.87482 3.87836 3.90380 3.97230 3.97992 4.07578 4.25283 4.26718 4.36346 4.63597 4.64757 4.94159 4.94408 4.98108 5.04793 5.32149 5.34013 5.35925 5.41525 5.58021 5.59705 5.63593 5.69315 6.29296 6.30543 6.36043 6.37337 6.39383 6.43515 6.45388 6.58660 6.65426 14.53202 49.83255 49.85203 49.87023 49.92723 66.81709 66.82971 66.84360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.861593 -0.314887 -0.363881 -0.382477 -0.869940 0.506032 0.556503 0.301064 -0.656854 0.406474 -0.565733 0.292005 0.271972 0.281890 -0.614768 0.291007 -0.00000 0.1841 2.3711 1.9903 3.1012 -29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942 13.7208 -5.9702 -7.7506 -7.8656 0.4581 5.0942 4.7254 -2.8137 3.6775 -3.6244 -4.6011 27.8857 2.0894 4.3338 10.7506 -1.7049 -689.0895 -432.1248 -159.2561 -100.9511 -25.2870 -37.4591 15.4002 8.1758 14.3494 -213.7346 -211.5746 -84.0263 37.1902 -1.9511 11.6228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5875961 RMSD=1.916e-09 Dipole=-0.2799267,0.9081117,-0.7652625 Quadrupole=8.6570787,-3.0852351,-5.5718436,6.7481281,-1.28392,-4.7118952 PG=C01 [X(B1F3H8O4)] 0 0.4325364342 -0.6821037822 -0.2405585796 0 -0.0064176807 -0.4776490439 -1.5368701653 0 -0.4286121829 -1.5213347456 0.4675236968 0 1.7579304711 -1.0946911663 -0.1779672361 0 0.3925598881 0.6939601024 0.490270792 0 1.2262888414 1.207032157 0.330300365 0 -0.446389279 1.2242856508 0.2696803658 0 -2.1836497398 -1.0713270568 0.7971779056 0 -1.8662331825 1.7709941124 -0.0734006642 0 -2.4569334455 1.0535459766 0.2547938077 0 2.8699117708 1.4499576438 -0.0176740847 0 3.0634833062 0.5175553943 -0.1983039321 0 -2.0053792847 1.8068436475 -1.0259524867 0 3.2134993632 1.952464861 -0.7629357442 0 -2.9661823648 -0.4995649278 0.8787734596 0 -3.7333322986 -1.0423192646 0.6777700919 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1837,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF8 #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 4H2O-BF3/ CONF8 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 454.4767222913 16 16 16 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) -0.0146687239 0.000000 1.383801 0.000000 1.395445 2.298939 0.000000 1.389538 2.310905 2.319408 0.000000 1.558609 2.375111 2.362704 2.347350 0.000000 2.127148 2.800722 3.193981 2.416383 0.991936 0.000000 2.160365 2.520671 2.752797 3.230645 1.016731 1.673865 0.000000 2.841271 3.246625 1.841558 4.060481 3.138039 4.127539 2.926801 0.000000 3.366002 3.264514 3.633013 4.621434 2.565126 3.169341 1.559664 2.989557 0.000000 3.406889 3.399948 3.284715 4.750503 2.881729 3.687192 2.017836 2.209966 0.985581 0.000000 3.245945 3.781124 4.465899 2.781624 2.639472 1.697526 3.336368 5.706080 4.747340 5.348520 0.000000 2.891859 3.493778 4.098186 2.074662 2.763890 2.032261 3.610773 5.572068 5.088105 5.564853 0.969263 0.000000 3.571433 3.078277 3.974096 4.827057 3.047549 3.555682 2.109144 3.411664 0.963329 1.552955 4.991238 5.295341 0.000000 3.866211 4.107590 5.181341 3.427248 3.333476 2.387434 3.871863 6.380164 5.129530 5.830749 0.962279 1.549283 5.227531 0.000000 3.582948 3.820474 2.766298 4.877306 3.585608 4.559617 3.113200 0.972588 2.696658 1.749525 6.218058 6.208985 3.141758 6.848075 0.000000 4.281068 4.371885 3.345868 5.557787 4.480269 5.456937 4.013481 1.554547 3.459053 2.490131 7.092103 7.028330 3.742489 7.700833 0.960991 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4019,-.7526,.1613;-.1669,-.5019,1.5017;.634,-1.4904,-.4131;-1.6531,-1.3098,-.0727;-.4156,.6201,-.5768;-1.3147,1.0372,-.5373;.3224,1.2401,-.2532;2.3571,-.8479,-.5107;1.614,1.9408,.2694;2.319,1.2937,.0335;-3.0069,1.0957,-.4163;-3.1191,.1474,-.2502;1.6187,1.9909,1.2314;-3.5011,1.5563,.269;3.0757,-.1927,-.4947;3.8638,-.6471,-.185; 2.0624307 0.9777858 0.7919819 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= 224 RedAO= T EigKep= 2.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587596079865 -630.587596080 1 6.287086818727e+02 -2.406607149593e+03 6.928488180730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. 1 Singlet-A 7.8734 157.47 0.0445 0.000 36 37 0.56795 36 38 -0.39685 -630.298252920 2 Singlet-A 8.1252 152.59 0.0849 0.000 34 37 0.54506 34 38 0.24073 35 37 0.31604 3 Singlet-A 8.1903 151.38 0.0332 0.000 34 37 -0.31846 35 37 0.51583 35 38 -0.25464 36 38 0.14137 36 39 0.12634 4 Singlet-A 8.4557 146.63 0.0076 0.000 35 37 -0.19504 36 37 0.40824 36 38 0.51157 36 39 0.12275 5 Singlet-A 8.6886 142.70 0.0243 0.000 32 37 -0.16904 33 37 0.57898 34 37 0.19490 34 38 -0.13676 35 37 -0.10013 35 38 -0.23033 6 Singlet-A 8.8220 140.54 0.0018 0.000 32 37 0.56939 33 37 0.31397 35 37 0.10436 35 38 0.21390 7 Singlet-A 8.8408 140.24 0.0003 0.000 32 37 -0.31668 33 37 0.12746 34 38 -0.15050 35 37 0.24437 35 38 0.50893 36 39 -0.13888 8 Singlet-A 9.0707 136.69 0.0011 0.000 32 37 -0.18153 33 37 0.18413 34 37 -0.20511 34 38 0.60784 9 Singlet-A 9.1535 135.45 0.0025 0.000 35 38 0.23898 36 38 -0.17018 36 39 0.60715 36 41 -0.13192 10 Singlet-A 9.3163 133.08 0.0043 0.000 31 37 0.58663 32 38 -0.26657 33 38 0.20383 36 39 0.10881 11 Singlet-A 9.3358 132.80 0.0003 0.000 31 37 -0.21185 33 38 0.65684 12 Singlet-A 9.3864 132.09 0.0057 0.000 30 37 0.16563 31 37 0.27642 32 38 0.61172 13 Singlet-A 9.4932 130.60 0.0053 0.000 30 37 0.21108 32 38 -0.11201 35 39 0.62199 35 41 -0.10432 14 Singlet-A 9.5379 129.99 0.0095 0.000 30 37 0.63459 32 38 -0.16065 35 39 -0.22094 15 Singlet-A 9.6641 128.29 0.0628 0.000 29 37 0.55004 29 38 -0.16104 31 38 0.37689 16 Singlet-A 9.8949 125.30 0.0029 0.000 30 38 -0.11094 32 39 0.11475 34 39 -0.36929 36 39 0.13895 36 40 0.32200 36 41 0.38757 36 42 0.11180 36 43 0.11878 17 Singlet-A 9.9063 125.16 0.0076 0.000 30 38 0.17096 34 39 0.49682 36 39 0.10186 36 40 0.25612 36 41 0.28279 18 Singlet-A 9.9249 124.92 0.0056 0.000 28 37 -0.14990 29 37 0.21696 31 38 -0.28547 36 40 0.46095 36 41 -0.31754 19 Singlet-A 9.9487 124.62 0.0306 0.000 28 37 0.18015 29 37 -0.28409 30 38 0.10475 31 38 0.42099 34 39 -0.11324 36 40 0.30229 36 41 -0.26521 20 Singlet-A 10.0028 123.95 0.0073 0.000 26 37 0.15000 27 37 -0.27771 29 37 0.10968 30 38 0.52447 31 38 -0.13749 32 39 -0.12234 34 39 -0.22744 PT3069.300S Fri Apr 21 09:12:55 2023 -24.65426 -24.65238 -24.64382 -19.18766 -19.17064 -19.15752 -19.15007 -6.87456 -1.21046 -1.17018 -1.16281 -1.08688 -1.05884 -1.04890 -1.03470 -0.61787 -0.59621 -0.57920 -0.57356 -0.56100 -0.53160 -0.51257 -0.50527 -0.45262 -0.44123 -0.43263 -0.42140 -0.41900 -0.40926 -0.40015 -0.39367 -0.37533 -0.37372 -0.36105 -0.35600 -0.34203 -0.02057 -0.00297 0.02765 0.04619 0.05167 0.07613 0.08647 0.11534 0.11820 0.11959 0.12754 0.14176 0.14923 0.15832 0.16198 0.17084 0.18039 0.18552 0.18959 0.20408 0.21704 0.22527 0.24223 0.24549 0.25415 0.26238 0.26769 0.27912 0.29444 0.30168 0.30780 0.31453 0.32509 0.34323 0.34785 0.35478 0.36319 0.37737 0.38214 0.39279 0.42897 0.45033 0.47241 0.48571 0.49109 0.49315 0.51835 0.52232 0.53942 0.54484 0.55579 0.58983 0.61421 0.63634 0.65042 0.74144 0.87266 0.90774 0.92946 0.95081 0.96559 0.96773 0.98919 1.00643 1.01087 1.01973 1.03822 1.06504 1.08268 1.14432 1.21546 1.23423 1.25113 1.25774 1.28131 1.29950 1.30974 1.32789 1.33497 1.35433 1.37296 1.37617 1.38212 1.39398 1.40209 1.42694 1.43626 1.44879 1.45355 1.47424 1.49162 1.52754 1.54551 1.57938 1.58611 1.62041 1.68297 1.69438 1.72751 1.75680 1.88160 1.92854 1.95400 1.96317 1.99391 2.00880 2.04501 2.08110 2.08666 2.20610 2.20740 2.24663 2.25717 2.30567 2.37799 2.39418 2.43861 2.45699 2.59466 2.60804 2.66371 2.68443 2.76773 2.80043 3.06909 3.07738 3.09944 3.12942 3.13507 3.17956 3.20393 3.24980 3.28321 3.29499 3.30124 3.39030 3.61436 3.65687 3.69247 3.73775 3.77302 3.78567 3.80248 3.80744 3.83421 3.83655 3.84844 3.86951 3.87482 3.87836 3.90380 3.97230 3.97992 4.07578 4.25283 4.26718 4.36346 4.63597 4.64757 4.94159 4.94408 4.98108 5.04793 5.32149 5.34013 5.35925 5.41525 5.58021 5.59705 5.63593 5.69315 6.29296 6.30543 6.36043 6.37337 6.39383 6.43515 6.45388 6.58660 6.65426 14.53202 49.83255 49.85203 49.87023 49.92723 66.81709 66.82971 66.84360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.861593 -0.314887 -0.363881 -0.382477 -0.869940 0.506032 0.556503 0.301064 -0.656854 0.406474 -0.565733 0.292005 0.271972 0.281890 -0.614768 0.291007 -0.00000 0.1841 2.3711 1.9903 3.1012 -29.5853 -49.2762 -51.0567 -7.8656 0.4581 5.0942 13.7208 -5.9702 -7.7506 -7.8656 0.4581 5.0942 4.7254 -2.8137 3.6775 -3.6244 -4.6011 27.8857 2.0894 4.3338 10.7506 -1.7049 -689.0895 -432.1248 -159.2561 -100.9511 -25.2870 -37.4591 15.4002 8.1758 14.3494 -213.7346 -211.5746 -84.0263 37.1902 -1.9511 11.6228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF8gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5875961 RMSD=1.916e-09 PG=C01 [X(B1F3H8O4)] 0 0.4325364342 -0.6821037822 -0.2405585796 0 -0.0064176807 -0.4776490439 -1.5368701653 0 -0.4286121829 -1.5213347456 0.4675236968 0 1.7579304711 -1.0946911663 -0.1779672361 0 0.3925598881 0.6939601024 0.490270792 0 1.2262888414 1.207032157 0.330300365 0 -0.446389279 1.2242856508 0.2696803658 0 -2.1836497398 -1.0713270568 0.7971779056 0 -1.8662331825 1.7709941124 -0.0734006642 0 -2.4569334455 1.0535459766 0.2547938077 0 2.8699117708 1.4499576438 -0.0176740847 0 3.0634833062 0.5175553943 -0.1983039321 0 -2.0053792847 1.8068436475 -1.0259524867 0 3.2134993632 1.952464861 -0.7629357442 0 -2.9661823648 -0.4995649278 0.8787734596 0 -3.7333322986 -1.0423192646 0.6777700919 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4325,-.6821,-.2406;-.0064,-.4776,-1.5369;-.4286,-1.5213,.4675;1.7579,-1.0947,-.178;.3926,.694,.4903;1.2263,1.207,.3303;-.4464,1.2243,.2697;-2.1837,-1.0713,.7972;-1.8662,1.771,-.0734;-2.4569,1.0535,.2548;2.8699,1.45,-.0177;3.0635,.5176,-.1983;-2.0054,1.8068,-1.026;3.2135,1.9525,-.7629;-2.9662,-.4996,.8788;-3.7333,-1.0423,.6778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF8 #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 4H2O-BF3/ CONF8 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 454.4767222913 16 16 16 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) -0.0146687239 0.000000 1.383801 0.000000 1.395445 2.298939 0.000000 1.389538 2.310905 2.319408 0.000000 1.558609 2.375111 2.362704 2.347350 0.000000 2.127148 2.800722 3.193981 2.416383 0.991936 0.000000 2.160365 2.520671 2.752797 3.230645 1.016731 1.673865 0.000000 2.841271 3.246625 1.841558 4.060481 3.138039 4.127539 2.926801 0.000000 3.366002 3.264514 3.633013 4.621434 2.565126 3.169341 1.559664 2.989557 0.000000 3.406889 3.399948 3.284715 4.750503 2.881729 3.687192 2.017836 2.209966 0.985581 0.000000 3.245945 3.781124 4.465899 2.781624 2.639472 1.697526 3.336368 5.706080 4.747340 5.348520 0.000000 2.891859 3.493778 4.098186 2.074662 2.763890 2.032261 3.610773 5.572068 5.088105 5.564853 0.969263 0.000000 3.571433 3.078277 3.974096 4.827057 3.047549 3.555682 2.109144 3.411664 0.963329 1.552955 4.991238 5.295341 0.000000 3.866211 4.107590 5.181341 3.427248 3.333476 2.387434 3.871863 6.380164 5.129530 5.830749 0.962279 1.549283 5.227531 0.000000 3.582948 3.820474 2.766298 4.877306 3.585608 4.559617 3.113200 0.972588 2.696658 1.749525 6.218058 6.208985 3.141758 6.848075 0.000000 4.281068 4.371885 3.345868 5.557787 4.480269 5.456937 4.013481 1.554547 3.459053 2.490131 7.092103 7.028330 3.742489 7.700833 0.960991 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.4019,-.7526,.1613;-.1669,-.5019,1.5017;.634,-1.4904,-.4131;-1.6531,-1.3098,-.0727;-.4156,.6201,-.5768;-1.3147,1.0372,-.5373;.3224,1.2401,-.2532;2.3571,-.8479,-.5107;1.614,1.9408,.2694;2.319,1.2937,.0335;-3.0069,1.0957,-.4163;-3.1191,.1474,-.2502;1.6187,1.9909,1.2314;-3.5011,1.5563,.269;3.0757,-.1927,-.4947;3.8638,-.6471,-.185; 2.0624307 0.9777858 0.7919819 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= 384 RedAO= T EigKep= 6.04D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.590788377527 -630.624137437491 -0.033349059964 -630.624315978777 -0.000178541286 -630.624583551876 -0.000267573100 -630.624599744101 -0.000016192225 -630.624600700792 -0.000000956690 -630.624600787843 -0.000000087052 -630.624600797657 -0.000000009813 -630.624600797695 -0.000000000039 -630.624600797765 -0.000000000070 -630.624600798 10 6.285981028972e+02 -2.406763260538e+03 6.930785032758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1124.800S Fri Apr 21 09:19:10 2023 -24.65199 -24.64991 -24.64024 -19.18442 -19.16921 -19.15656 -19.14867 -6.86294 -1.20561 -1.16623 -1.15811 -1.08321 -1.05588 -1.04630 -1.03205 -0.61412 -0.59190 -0.57610 -0.57093 -0.55830 -0.52751 -0.50863 -0.50150 -0.45144 -0.44029 -0.43117 -0.41926 -0.41722 -0.40815 -0.39871 -0.39218 -0.37387 -0.37215 -0.36011 -0.35538 -0.34150 -0.02004 -0.00266 0.02704 0.04487 0.05051 0.07523 0.08605 0.11173 0.11550 0.11660 0.12657 0.13815 0.14754 0.15520 0.16096 0.16890 0.17650 0.18352 0.18432 0.20147 0.21040 0.22096 0.23027 0.23898 0.24532 0.25677 0.26338 0.27380 0.28191 0.29210 0.30226 0.30402 0.30841 0.33097 0.33564 0.34403 0.35254 0.36581 0.37119 0.38429 0.40546 0.41328 0.43409 0.44337 0.44586 0.45975 0.47450 0.48108 0.48501 0.50543 0.50867 0.51757 0.53834 0.55167 0.56314 0.59251 0.61071 0.61433 0.63864 0.64717 0.65312 0.68608 0.69021 0.70139 0.71305 0.75530 0.77748 0.78926 0.79730 0.81279 0.82492 0.84450 0.84831 0.86216 0.88179 0.89158 0.89740 0.93258 0.95485 0.96823 0.97969 1.00536 1.01368 1.01782 1.03099 1.04169 1.05335 1.06359 1.08941 1.10672 1.11887 1.12274 1.12974 1.15545 1.16436 1.17629 1.19651 1.21501 1.22629 1.23347 1.24447 1.25708 1.28003 1.29262 1.29798 1.30432 1.31915 1.32514 1.32711 1.34820 1.35038 1.37139 1.39845 1.40846 1.41895 1.41972 1.43652 1.44484 1.46962 1.50032 1.50272 1.50884 1.52459 1.54270 1.55494 1.56315 1.58615 1.59332 1.62669 1.64267 1.65030 1.65746 1.69317 1.70510 1.73156 1.73968 1.76851 1.80355 1.84280 1.86028 1.89259 1.93078 1.98763 2.01512 2.05764 2.10732 2.12142 2.16646 2.21611 2.25356 2.30541 2.35003 2.35615 2.49423 2.51874 2.57222 2.59676 2.66782 2.70587 2.71503 2.72710 2.74943 2.77676 2.80080 2.82923 2.88946 2.97367 3.01096 3.01883 3.08970 3.14176 3.14595 3.20654 3.25485 3.29468 3.31207 3.32453 3.34083 3.34992 3.36035 3.38093 3.40653 3.42210 3.43059 3.45566 3.48673 3.50442 3.54311 3.61126 3.66390 3.68068 3.69918 3.72438 3.75340 3.94552 3.98409 3.99332 4.04376 4.06783 4.08633 4.12734 4.16608 4.20292 4.24698 4.28103 4.32922 4.43598 4.55127 4.59961 4.62253 4.62952 4.64922 4.65514 4.68175 4.69716 4.70734 4.71968 4.73496 4.75404 4.76017 4.76660 4.78316 4.80444 4.83058 4.89232 4.90220 4.92831 4.95310 4.97134 4.99500 5.01678 5.03327 5.06954 5.07318 5.09989 5.11185 5.12702 5.14424 5.16446 5.19131 5.22230 5.23524 5.24313 5.25136 5.29409 5.33699 5.35583 5.37807 5.40431 5.42923 5.44514 5.45801 5.48534 5.52517 5.54059 5.56934 5.58881 5.63514 5.66375 5.67516 5.72990 5.73932 5.77753 5.78325 5.80893 5.87199 6.07551 6.37064 6.41942 6.47977 6.49144 6.54335 6.56838 6.64426 6.64963 6.65516 6.66250 6.66821 6.71432 6.73118 6.74911 6.77494 6.81655 6.87422 6.90572 6.90799 6.93477 6.95493 6.98232 6.99337 7.00434 7.02216 7.05183 7.07333 7.15524 7.16972 7.24400 7.32837 7.33249 7.45241 7.45529 7.49978 7.62252 7.99552 8.00466 14.32000 14.32860 14.36326 14.37229 14.39613 14.40591 14.41930 14.43054 14.43954 14.44455 14.47703 14.54946 14.63765 14.65088 14.66724 14.79347 14.93274 15.03247 15.03822 15.06432 16.02021 19.33507 19.34512 19.36107 19.36916 19.37573 19.39488 19.39751 19.40341 19.45342 19.45901 19.46571 19.57017 19.59255 19.60502 19.61868 49.96524 49.98304 50.00167 50.07188 66.98514 67.07140 67.08413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.172794 -0.402077 -0.394713 -0.452029 -0.979224 0.484371 0.605742 0.348443 -0.679203 0.427170 -0.550460 0.314017 0.238014 0.229359 -0.603800 0.241595 -0.00000 0.1947 2.4379 1.7462 3.0051 -29.8105 -48.5310 -50.6028 -7.5151 0.4707 4.7786 13.1709 -5.5496 -7.6214 -7.5151 0.4707 4.7786 5.4833 -2.1182 3.4547 -3.8528 -3.4694 25.9045 1.8984 4.3755 10.1725 -1.6438 -695.2561 -426.3810 -158.2281 -98.3470 -24.6539 -35.4595 14.4671 8.2457 13.6533 -212.2468 -209.5850 -83.5981 34.4217 -1.7709 11.1002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6246008 RMSD=2.921e-09 Dipole=-0.2740622,0.9351353,-0.6695029 Quadrupole=8.3187141,-2.8318069,-5.4869072,6.4487737,-1.2379338,-4.4372464 PG=C01 [X(B1F3H8O4)] 0 0.4325364342 -0.6821037822 -0.2405585796 0 -0.0064176807 -0.4776490439 -1.5368701653 0 -0.4286121829 -1.5213347456 0.4675236968 0 1.7579304711 -1.0946911663 -0.1779672361 0 0.3925598881 0.6939601024 0.490270792 0 1.2262888414 1.207032157 0.330300365 0 -0.446389279 1.2242856508 0.2696803658 0 -2.1836497398 -1.0713270568 0.7971779056 0 -1.8662331825 1.7709941124 -0.0734006642 0 -2.4569334455 1.0535459766 0.2547938077 0 2.8699117708 1.4499576438 -0.0176740847 0 3.0634833062 0.5175553943 -0.1983039321 0 -2.0053792847 1.8068436475 -1.0259524867 0 3.2134993632 1.952464861 -0.7629357442 0 -2.9661823648 -0.4995649278 0.8787734596 0 -3.7333322986 -1.0423192646 0.6777700919