Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF92 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5125,-1.1513,-1.451;-1.1187,-.3896,-1.3695;.3664,-.7569,-1.3097;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5246,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2868;-.4779,-2.2215,-.0628;-.9841,.6994,1.0538;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.16,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2594,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8599; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071417/Gau-10023.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071417/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF92 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 13 7 11 6 9 12 8 10 12 14 14 15 21 17 18 19 20 21 0.9769 0.9736 1.7532 1.84 1.8737 1.8708 0.9754 0.961 0.9832 1.8155 0.962 0.9626 0.98 1.712 0.9889 0.9614 1.7809 0.9816 0.9617 1.779 0.9621 0.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 7 6 6 9 4 4 8 4 4 12 3 3 3 14 14 15 2 2 17 17 17 20 1 1 1 3 4 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 9 13 11 9 12 12 8 10 10 12 14 14 14 15 21 15 21 21 17 18 18 20 21 21 103.4287 114.967 96.5771 164.8024 162.0026 104.3286 104.9312 94.7493 98.5736 94.7487 103.7975 102.0659 96.217 97.9821 95.7251 122.1699 91.2996 106.3836 115.6596 122.5913 95.2718 112.0617 104.7181 102.745 100.4574 104.3619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 11 16 13 1 1 5 11 16 13 2 9 12 14 17 21 2 9 12 14 17 21 16 5 11 13 19 19 16 5 11 13 19 19 4 4 3 1 1 2 4 4 3 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.4292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.775 170.3968 171.3602 173.5168 172.4015 166.6146 187.182 170.1974 176.307 178.838 180.4469 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 2 2 3 3 3 3 9 9 2 9 1 1 1 11 11 7 7 6 6 9 9 4 4 4 4 12 12 12 3 3 14 14 15 15 2 2 18 18 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 5 5 5 5 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 5 5 5 5 16 16 16 16 3 3 13 13 13 7 7 11 11 11 11 11 11 8 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 6 12 6 12 17 18 17 18 13 13 14 15 21 8 10 12 14 4 14 4 14 10 3 15 21 3 15 21 17 20 17 20 17 20 20 21 20 21 171.7133 -82.8463 -81.2642 24.1761 0.4463 -106.5725 101.8773 -5.1415 55.0195 -62.6496 47.0017 160.4523 -68.9479 69.9181 -34.8283 -34.6404 64.9224 177.1693 80.5959 71.7355 -24.838 -97.0787 -80.4198 154.4326 11.1798 22.1748 -102.9727 113.7744 15.622 -89.1819 -80.0667 175.1294 144.6681 39.8642 98.2901 -8.5275 -148.1683 105.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 387.9169319053 21 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= 238 RedAO= T EigKep= 3.04D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 49 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00108 0.00168 0.00313 0.00453 0.00622 0.00662 0.00848 0.01190 0.01224 0.01386 0.02175 0.02429 0.02516 0.02740 0.03352 0.03981 0.04214 0.04480 0.04675 0.05018 0.05455 0.05575 0.05653 0.06057 0.06159 0.06298 0.06396 0.07021 0.07132 0.07499 0.07616 0.08121 0.08670 0.09963 0.10349 0.11733 0.13108 0.13712 0.14762 0.16235 0.19509 0.46662 0.48185 0.48327 0.49743 0.50048 0.51301 0.51795 0.52942 0.54563 0.54843 0.55264 0.55551 0.55869 0.57996 1.04872 -1.81423878e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85296 1.84547 3.36706 3.47796 3.55135 3.48714 1.85272 1.82355 1.86267 3.45614 1.82481 1.85191 1.85373 3.32693 1.86865 1.82324 3.37769 1.85151 1.82483 3.42468 1.82290 1.85794 1.81159 1.80371 1.71648 2.88253 2.99951 1.83595 1.94583 1.66542 1.84047 1.69200 1.82397 1.82550 1.72132 1.72568 1.70052 2.27960 1.60692 1.86224 1.76666 2.15019 1.64633 1.86350 1.82420 2.23136 1.87690 1.86887 3.02911 2.99438 2.98589 2.96311 2.97041 2.91370 3.05247 3.14103 3.10736 2.99544 3.23644 2.91845 2.89214 -1.42139 -1.54887 0.42078 0.04405 -1.80043 1.80183 -0.04264 0.95233 -0.89835 0.65016 2.73713 -1.12313 1.67629 -0.19444 -1.57470 0.19819 -3.01294 1.53017 1.39366 -0.34642 -1.77326 -1.54810 2.34771 0.06133 0.29144 -2.09593 1.90087 0.17402 -2.31928 -1.52385 2.26604 2.70044 0.20715 2.25445 0.00505 -2.16531 1.86847 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00006 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00068 0.00112 0.00036 -0.00064 0.00007 0.00002 -0.00004 -0.00062 -0.00003 0.00005 0.00000 0.00231 -0.00017 -0.00002 0.00149 -0.00009 0.00006 0.00068 0.00008 -0.00007 0.00024 -0.00601 -0.00001 0.00217 -0.00031 -0.00005 0.00157 0.00200 0.00152 0.00406 -0.00013 -0.00016 -0.00373 -0.00053 0.00137 -0.00030 -0.00411 0.00013 0.00469 0.00006 -0.00235 -0.00078 0.00005 0.00878 0.00300 -0.00047 0.00012 -0.00124 0.00114 -0.00034 -0.00112 0.00045 0.00115 -0.00212 0.00154 -0.00200 0.00146 0.00071 -0.00811 -0.00559 -0.00900 -0.00647 0.00714 0.00785 0.00610 0.00680 0.00281 0.00908 -0.00332 -0.00186 -0.00756 -0.05637 -0.05789 0.06438 0.06268 0.00350 0.00732 0.00222 0.00603 -0.00485 -0.00464 -0.00568 -0.00857 -0.00549 -0.00653 -0.00942 0.00506 -0.01025 0.00421 -0.01110 -0.00082 -0.01613 0.00592 -0.00675 0.00439 -0.00827 0.00006 -0.00003 -0.00143 -0.00123 0.00025 0.00007 -0.00005 -0.00002 0.00011 0.00052 0.00003 -0.00017 0.00003 -0.00196 0.00015 0.00004 -0.00061 0.00003 -0.00007 -0.00049 -0.00009 -0.00005 -0.00009 0.00617 -0.00011 -0.00237 0.00078 0.00022 -0.00100 -0.00232 -0.00117 -0.00361 0.00022 0.00007 0.00352 0.00046 -0.00148 0.00035 0.00412 -0.00033 -0.00507 0.00034 0.00219 0.00139 -0.00006 -0.00939 -0.00270 0.00044 0.00018 0.00126 -0.00079 0.00002 0.00115 -0.00081 -0.00097 0.00141 -0.00206 0.00254 -0.00147 -0.00070 0.00761 0.00572 0.00866 0.00677 -0.00693 -0.00769 -0.00587 -0.00663 -0.00411 -0.01056 0.00401 0.00218 0.00865 0.06318 0.06438 -0.07042 -0.06888 -0.00317 -0.00677 -0.00212 -0.00572 0.00423 0.00515 0.00650 0.00905 0.00587 0.00722 0.00977 -0.00485 0.01105 -0.00387 0.01203 0.00153 0.01743 -0.00613 0.00656 -0.00401 0.00868 0.00003 0.00001 -0.00075 -0.00011 0.00062 -0.00057 0.00003 -0.00000 0.00007 -0.00010 0.00000 -0.00011 0.00003 0.00034 -0.00002 0.00002 0.00088 -0.00006 -0.00001 0.00019 -0.00001 -0.00012 0.00016 0.00016 -0.00010 -0.00020 0.00047 0.00018 0.00057 -0.00031 0.00036 0.00044 0.00009 -0.00009 -0.00022 -0.00007 -0.00012 0.00006 0.00001 -0.00020 -0.00038 0.00042 -0.00016 0.00062 0.00000 -0.00061 0.00034 0.00006 0.00031 0.00003 0.00034 -0.00029 0.00004 -0.00038 0.00018 -0.00072 -0.00052 0.00054 -0.00001 0.00000 -0.00051 0.00013 -0.00034 0.00030 0.00021 0.00015 0.00023 0.00018 -0.00131 -0.00148 0.00069 0.00031 0.00108 0.00681 0.00649 -0.00604 -0.00620 0.00033 0.00054 0.00010 0.00031 -0.00063 0.00052 0.00081 0.00049 0.00039 0.00068 0.00036 0.00021 0.00078 0.00033 0.00090 0.00071 0.00128 -0.00027 -0.00018 0.00034 0.00043 1.85299 1.84548 3.36632 3.47785 3.55196 3.48658 1.85274 1.82354 1.86274 3.45604 1.82481 1.85180 1.85376 3.32728 1.86862 1.82326 3.37856 1.85145 1.82481 3.42487 1.82289 1.85782 1.81175 1.80387 1.71637 2.88233 2.99998 1.83613 1.94640 1.66511 1.84083 1.69244 1.82406 1.82541 1.72110 1.72561 1.70040 2.27966 1.60693 1.86204 1.76628 2.15060 1.64617 1.86412 1.82421 2.23075 1.87724 1.86893 3.02942 2.99441 2.98624 2.96282 2.97045 2.91332 3.05265 3.14031 3.10685 2.99599 3.23643 2.91845 2.89164 -1.42126 -1.54921 0.42108 0.04425 -1.80028 1.80207 -0.04246 0.95102 -0.89983 0.65084 2.73745 -1.12204 1.68309 -0.18796 -1.58074 0.19199 -3.01261 1.53071 1.39376 -0.34610 -1.77389 -1.54758 2.34852 0.06182 0.29183 -2.09525 1.90123 0.17423 -2.31850 -1.52352 2.26694 2.70116 0.20843 2.25419 0.00488 -2.16497 1.86890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.001762 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.037207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 13 7 11 6 9 12 8 10 12 14 14 15 21 17 18 19 20 21 0.9805 0.9766 1.7818 1.8405 1.8793 1.8453 0.9804 0.965 0.9857 1.8289 0.9656 0.98 0.981 1.7605 0.9888 0.9648 1.7874 0.9798 0.9657 1.8123 0.9646 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 7 6 6 9 4 4 8 4 4 12 3 3 3 14 14 15 2 2 17 17 17 20 1 1 1 3 4 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 9 13 11 9 12 12 8 10 10 12 14 14 14 15 21 15 21 21 17 18 18 20 21 21 103.7966 103.345 98.3469 165.1569 171.8591 105.1924 111.4879 95.4217 105.4513 96.9445 104.5059 104.5934 98.6245 98.8743 97.4326 130.6113 92.0696 106.6983 101.2221 123.1968 94.328 106.7706 104.5192 127.8478 107.5384 107.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 5 11 16 13 1 1 5 11 16 2 9 12 14 17 21 2 9 12 14 17 16 5 11 13 19 19 16 5 11 13 19 4 4 3 1 1 2 4 4 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5656 171.0792 169.7737 170.192 166.9429 174.8935 179.9676 178.0389 171.6262 185.4346 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 2 2 3 3 3 3 9 9 2 9 1 1 1 11 11 7 7 6 6 9 9 4 4 4 4 12 12 12 3 3 14 14 15 15 2 2 18 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 5 5 5 5 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 5 5 5 5 16 16 16 16 3 3 13 13 13 7 7 11 11 11 11 11 11 8 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 6 12 6 12 17 18 17 18 13 13 14 15 21 8 10 12 14 4 14 4 14 10 3 15 21 3 15 21 17 20 17 20 17 20 20 21 20 165.7076 -81.4397 -88.744 24.1087 2.5236 -103.1569 103.2375 -2.443 54.5645 -51.4717 37.2512 156.8262 -64.3504 96.0443 -11.1408 -90.2238 11.3555 -172.6288 87.6721 79.8509 -19.8482 -101.6005 -88.6997 134.5139 3.514 16.6983 -120.0881 108.9119 9.9706 -132.8847 -87.3101 129.8346 154.7241 11.8688 129.1707 0.2895 -124.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185299730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5125,-1.1513,-1.451;-1.1187,-.3897,-1.3695;.3664,-.7569,-1.3098;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5245,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2869;-.4779,-2.2215,-.0628;-.9841,.6993,1.0539;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.1601,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2595,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8598; 0.000000 0.976855 0.000000 0.973598 1.530973 0.000000 3.797479 3.863191 3.401320 0.000000 2.729940 3.284982 2.957398 3.024961 0.000000 3.080666 3.825091 3.245436 3.687199 0.961004 0.000000 3.946042 3.558934 3.844734 1.870775 3.769573 4.661038 0.000000 4.032917 3.696496 4.123225 2.227537 3.410403 4.351241 0.962035 0.000000 1.753249 2.339647 2.100668 3.098785 0.983154 1.535503 3.606273 3.387373 0.000000 3.149897 2.660211 3.087256 2.173622 3.573344 4.439832 0.962632 1.514561 3.167743 0.000000 3.789494 4.089307 3.291857 0.975365 2.777859 3.215676 2.814596 3.074620 2.960514 2.969849 0.000000 3.296132 3.718397 2.990451 1.520334 1.815493 2.262436 3.016538 3.018635 2.134988 3.050565 0.980026 0.000000 2.824812 3.108189 1.873710 2.930405 3.901578 4.155006 3.848575 4.439436 3.374109 3.331757 2.692578 2.955933 0.000000 3.028196 3.346857 2.204169 2.060086 3.351981 3.662785 3.322710 3.850620 3.039454 3.011835 1.712001 2.087433 0.988887 0.000000 3.489362 3.905938 2.520610 3.610849 4.451505 4.523047 4.738364 5.323453 3.998379 4.277376 3.175142 3.468393 0.961443 1.561610 0.000000 2.800052 1.839998 3.060308 4.573440 4.841841 5.526253 3.585916 3.899871 3.995556 2.668705 5.094772 4.975121 4.010419 4.333694 4.869142 0.000000 2.988865 2.163558 2.926308 4.259816 5.029245 5.688602 3.429340 3.967227 4.207914 2.531636 4.768013 4.822310 3.421216 3.826825 4.255399 0.981579 0.000000 3.328702 2.374824 3.629083 4.424001 4.890548 5.685101 3.100095 3.334767 4.165268 2.307676 5.088595 4.990409 4.476685 4.618760 5.396837 0.961713 1.538850 0.000000 3.831076 3.344136 3.293137 4.151951 5.654978 6.213490 3.812549 4.622007 4.935882 3.133820 4.541709 4.907684 2.753642 3.304258 3.392463 2.756450 1.779038 3.176898 0.000000 4.153681 3.711988 3.613972 5.004845 6.263264 6.737271 4.745462 5.521230 5.475269 4.014636 5.295635 5.618415 3.141760 3.881955 3.596704 3.111325 2.201295 3.709448 0.962056 0.000000 3.324425 3.066549 2.614113 3.539607 4.981335 5.461173 3.622619 4.404308 4.305972 2.969100 3.769958 4.138122 1.780854 2.382121 2.437279 3.054690 2.180363 3.516637 0.978357 1.532865 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.089,1.3693,-1.3214;.6174,1.5654,-.6758;.0067,.4131,-1.4778;-1.3751,-1.1593,1.2031;-2.6204,1.134,-.3268;-3.1499,1.0805,-1.127;-.2595,-.151,2.316;-.88,.547,2.5467;-1.7072,1.302,-.6501;.253,.2268,1.594;-1.9186,-1.4409,.4437;-2.3001,-.5914,.1385;.1453,-1.4456,-1.2856;-.6304,-1.5402,-.6795;-.0081,-2.0488,-2.0184;2.1502,1.6236,.3404;2.3537,.6674,.2515;1.9596,1.747,1.2749;2.5803,-1.0701,-.056;3.2227,-1.0769,-.7721;1.7306,-1.2859,-.4902; 1.3749572 0.8969757 0.8493220 -19.13598 -19.12663 -19.12429 -19.12239 -19.12057 -19.11512 -19.11407 -1.03021 -1.02450 -1.01752 -1.01392 -1.00608 -1.00141 -0.99251 -0.54263 -0.53719 -0.53358 -0.53122 -0.52882 -0.52041 -0.51950 -0.43854 -0.41852 -0.41297 -0.40671 -0.39854 -0.39193 -0.37591 -0.33000 -0.32956 -0.32304 -0.32234 -0.32115 -0.31756 -0.31513 0.00256 0.04510 0.04612 0.06268 0.08067 0.09585 0.10662 0.11336 0.11884 0.13774 0.13882 0.14210 0.15472 0.15555 0.15887 0.16456 0.18486 0.18980 0.19595 0.20212 0.21048 0.21448 0.22678 0.23359 0.23715 0.25064 0.25455 0.26099 0.26459 0.27544 0.28538 0.28791 0.29075 0.29628 0.31377 0.35419 0.37399 0.38928 0.42671 0.44847 0.45178 0.47990 0.50525 0.51632 0.53163 0.53342 0.53669 0.55805 0.57470 0.58051 0.60078 0.61014 0.63604 0.63993 0.65884 0.67397 0.91494 0.92220 0.95828 0.96433 0.97257 0.98794 0.99150 0.99918 1.01246 1.01887 1.03867 1.04464 1.05726 1.06179 1.07263 1.09054 1.09764 1.10379 1.10819 1.12127 1.14139 1.19591 1.22897 1.25866 1.26703 1.28183 1.29516 1.29995 1.31288 1.32271 1.33526 1.35554 1.37413 1.38551 1.38852 1.42283 1.44112 1.44683 1.47188 1.50148 1.51685 1.54519 1.56217 1.57578 1.60163 1.61521 1.62486 1.64777 1.67664 1.70464 1.73093 1.75365 1.77185 1.79731 1.80970 1.85095 2.01329 2.03077 2.03628 2.05353 2.06330 2.14603 2.23409 2.26868 2.30118 2.31483 2.32880 2.37281 2.40562 2.46017 2.54511 2.58296 2.58698 2.62450 2.63275 2.68589 2.69787 2.70733 2.72245 2.74943 2.76362 2.79319 2.79725 2.82052 3.07475 3.08335 3.09134 3.10613 3.10828 3.11710 3.12762 3.13117 3.13918 3.14190 3.15356 3.16027 3.17769 3.22065 3.29288 3.30737 3.32236 3.33247 3.35244 3.36357 3.38886 3.67078 3.69900 3.70915 3.71996 3.73156 3.74374 3.77990 3.88339 3.90805 3.91200 3.93555 3.94825 3.94989 3.95553 4.98845 5.00769 5.01239 5.02674 5.03569 5.04117 5.06228 5.36125 5.37306 5.38613 5.41697 5.43455 5.45850 5.49221 5.61790 5.66051 5.66361 5.68139 5.69215 5.71613 5.74346 49.87691 49.88246 49.88932 49.91152 49.91360 49.93791 49.97189 1-A. 0.4851 -0.7017 -2.0942 2.2613 -51.4407 -56.9587 -42.9491 -5.3468 1.3609 16.3479 -0.9912 -6.5092 7.5004 -5.3468 1.3609 16.3479 8.5609 -13.0739 -12.2028 3.6955 -2.6951 -33.0938 -8.1308 -1.7278 -4.2037 11.5219 -905.8045 -532.6571 -434.4796 -68.6195 16.3058 -22.6558 61.5426 -10.7018 81.8764 -318.6700 -175.3812 -127.7707 22.2870 12.0098 -8.5245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; 0.000000 0.980545 0.000000 0.976582 1.540098 0.000000 3.967565 3.877216 3.552916 0.000000 2.760586 3.116181 3.024712 3.169757 0.000000 3.204158 3.765827 3.438079 3.863130 0.964979 0.000000 4.622601 4.133077 4.341526 1.845317 4.381412 5.250904 0.000000 4.432407 3.836114 4.359093 2.299380 4.116773 5.048967 0.965649 0.000000 1.781773 2.223219 2.152585 3.304858 0.985685 1.549608 4.356310 4.098274 0.000000 4.238436 3.705011 3.871920 2.191546 4.586877 5.443723 0.979990 1.538483 4.352986 0.000000 3.831671 3.986405 3.351041 0.980416 2.801778 3.297848 2.819274 3.218205 3.006515 3.051385 0.000000 3.318057 3.546879 3.049132 1.551811 1.828911 2.359884 3.209380 3.329215 2.158044 3.466690 0.980953 0.000000 2.834350 3.125653 1.879293 2.989884 3.947000 4.332640 3.932510 4.362747 3.405271 3.390288 2.733163 3.006137 0.000000 3.056653 3.330969 2.233907 2.139714 3.399724 3.812895 3.411468 3.876812 3.082204 3.095213 1.760536 2.143501 0.988845 0.000000 3.584339 3.992059 2.612104 3.656859 4.625771 4.863198 4.704606 5.226285 4.134514 4.170352 3.260528 3.625246 0.964816 1.567465 0.000000 2.814423 1.840458 3.113835 4.158167 4.318433 5.159776 3.557869 3.091226 3.656386 3.065642 4.663344 4.427562 4.086536 4.239004 5.008660 0.000000 3.005657 2.149283 2.987854 3.760769 4.557194 5.395253 3.074969 2.858002 3.909286 2.379705 4.313440 4.279889 3.516304 3.723882 4.405869 0.979778 0.000000 3.228039 2.312011 3.561310 3.825972 4.058666 4.972253 3.081188 2.415019 3.589826 2.838896 4.430060 4.159162 4.445102 4.383711 5.402490 0.965657 1.538459 0.000000 3.789391 3.281531 3.273773 3.366586 5.166636 5.923783 2.785032 3.152543 4.609857 1.815256 3.899012 4.261045 2.738856 3.017199 3.432346 2.780092 1.812263 3.141831 0.000000 4.598049 4.105054 4.037046 4.169039 6.112283 6.845141 3.471364 3.915073 5.537015 2.501831 4.693702 5.143798 3.312473 3.707391 3.818846 3.494698 2.521918 3.923611 0.964639 0.000000 3.347525 3.088119 2.639911 3.117255 4.760398 5.410690 3.111014 3.555036 4.178712 2.251394 3.417210 3.795814 1.787394 2.204662 2.452354 3.167625 2.307551 3.578667 0.983177 1.566596 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0322,1.8711,-.5215;-.257,1.9625,.0719;-.747,1.2049,-1.1762;-.3027,-1.8893,.5125;-2.6674,.181,.9245;-3.552,.2001,.5394;1.2933,-1.6306,1.4018;1.0972,-.9965,2.1032;-2.1502,.8493,.417;1.732,-1.0985,.7055;-1.1049,-1.9308,-.0497;-1.7109,-1.262,.3347;-.1108,-.3396,-2.0372;-.5126,-1.0028,-1.4236;-.259,-.6654,-2.9332;1.2861,1.9121,1.0738;1.7357,1.271,.4849;1.0838,1.4074,1.8718;2.2424,-.0301,-.6704;3.0732,-.1001,-1.1555;1.5163,-.146,-1.3231; 1.2510925 1.0269525 0.8967295 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.90833542e-01 -2.76057387e-01 -8.23923163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001052501 -0.003095882 -0.000708261 -0.002047825 0.002185954 -0.000710818 0.003370282 0.001846755 0.000514111 -0.001387056 0.002002973 0.001346076 -0.001275264 0.000877983 0.003439196 0.001815913 -0.004071215 -0.001004405 0.002436075 0.002202629 0.002305179 -0.002947278 -0.002750779 0.001980775 -0.000866224 0.001487179 -0.002349718 0.000071345 0.001234725 -0.004980432 0.002264137 -0.000312813 0.001141698 -0.000698758 -0.001990499 -0.000205898 -0.002498863 0.000669764 -0.001100777 0.000565541 -0.000361582 0.000891757 0.003191030 -0.000213504 -0.001167682 -0.000626192 -0.002105392 -0.001825311 0.002066165 0.001556111 0.000494393 -0.002940365 0.000468923 0.002544903 -0.002457291 0.001482436 0.001837929 0.000999694 0.002033604 -0.003052637 0.002017436 -0.003147368 0.000609921 0.004980432 0.002001050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361221020340 -535.361287029696 -0.000066009357 -535.361287121457 -0.000000091761 -535.361287732642 -0.000000611185 -535.361287755091 -0.000000022449 -535.361287755591 -0.000000000500 -535.361287755882 -0.000000000291 -535.361287756 7 5.335050600352e+02 -2.049187722070e+03 5.883860363740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT11376.500S Mon Apr 24 15:23:13 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 O H H H O H O H H H O H O H H O H H O H H -0.778391 0.403439 0.377234 0.364421 -0.749729 0.312702 -0.604192 0.305345 0.426530 0.324796 -0.773459 0.405860 -0.796813 0.439592 0.338388 -0.701720 0.398541 0.297118 -0.720779 0.312132 0.418985 0.00000 -19.13253 -19.12945 -19.12465 -19.12441 -19.12128 -19.11465 -19.11295 -1.02970 -1.01735 -1.01437 -1.01263 -1.00662 -0.99836 -0.99077 -0.55162 -0.53801 -0.53022 -0.52954 -0.52857 -0.52124 -0.51931 -0.44026 -0.42236 -0.40759 -0.40167 -0.39133 -0.38870 -0.37465 -0.33387 -0.32737 -0.32425 -0.32243 -0.32144 -0.31584 -0.31495 0.00417 0.04375 0.04826 0.06517 0.07509 0.10469 0.10648 0.11105 0.11421 0.13220 0.13677 0.15446 0.15955 0.16242 0.16775 0.17439 0.18503 0.18745 0.19891 0.20391 0.21328 0.21920 0.22599 0.23451 0.24016 0.24565 0.26100 0.26310 0.26986 0.27115 0.27571 0.27768 0.28917 0.29115 0.30917 0.33166 0.36036 0.39374 0.42279 0.44510 0.46714 0.49892 0.51614 0.52446 0.53172 0.54371 0.54909 0.56241 0.57016 0.59071 0.60011 0.61792 0.62417 0.63934 0.65916 0.66229 0.92209 0.94064 0.94162 0.96508 0.98352 0.99107 0.99475 1.00063 1.02575 1.03309 1.03746 1.03990 1.04780 1.05340 1.07556 1.08132 1.08630 1.09709 1.10467 1.10756 1.14068 1.19941 1.24015 1.26951 1.27131 1.28381 1.28664 1.30470 1.31086 1.33424 1.35211 1.37596 1.38207 1.39262 1.41734 1.43737 1.45489 1.46467 1.48190 1.49003 1.53153 1.55361 1.57154 1.59518 1.60408 1.62558 1.64428 1.64952 1.69917 1.72426 1.74506 1.76349 1.76750 1.77641 1.79824 1.84668 2.02170 2.03116 2.04380 2.05553 2.06961 2.19284 2.22960 2.27229 2.31639 2.32483 2.36500 2.40057 2.40570 2.45558 2.53055 2.54255 2.58059 2.58844 2.62976 2.68258 2.69117 2.72279 2.73046 2.75940 2.77350 2.77973 2.81770 2.84674 3.06598 3.07909 3.08786 3.09133 3.10206 3.11021 3.12019 3.12584 3.13539 3.14472 3.15072 3.18548 3.19593 3.21816 3.28303 3.30749 3.32574 3.33084 3.34001 3.34783 3.38565 3.68206 3.69810 3.70587 3.71777 3.72282 3.74939 3.76155 3.89123 3.90238 3.91166 3.91704 3.93032 3.93780 3.96659 4.99634 5.00154 5.00381 5.02099 5.02573 5.04135 5.06731 5.34468 5.37578 5.38549 5.41870 5.45928 5.46727 5.49798 5.62758 5.64935 5.65775 5.67879 5.70397 5.72623 5.74007 49.87699 49.89084 49.90366 49.92028 49.92842 49.93933 49.97017 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 O H H H O H O H H H O H O H H O H H O H H -0.769888 0.403792 0.367115 0.409011 -0.752926 0.320326 -0.685026 0.298773 0.414451 0.384632 -0.806343 0.405541 -0.762961 0.404866 0.363048 -0.683138 0.379707 0.300714 -0.758002 0.366592 0.399716 0.00000 1.08637876e+00 -2.87727446e-01 -1.19215183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7613 -0.7313 -3.0301 4.1643 -38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288 10.4238 -24.1171 13.6933 -0.8749 -1.5255 5.7288 -3.2054 -3.4510 -23.5264 0.6197 -0.4810 -28.0212 15.6163 -7.2098 -11.0733 0.7453 -518.0778 -769.4686 -276.8690 -13.2240 -47.4724 -15.8938 17.2157 25.1509 40.6135 -293.4061 -207.4968 -185.3700 6.0934 -36.5435 12.6102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612878 5.886E-9 1.71E-5 6.4210264,7.5723986,-13.993425,0.0841798,-10.0493293,-3.7768242 C01 [X(H14O7)] 1.0001804 1.2073427 -0.4755993 0.000001122 0.000017852 -0.000018691 0.000007704 0.000002357 -0.000007300 0.000002123 -0.000022167 0.000006168 -0.000048707 -0.000022643 -0.000031601 0.000004780 -0.000008939 -0.000003160 -0.000019015 -0.000010702 -0.000017395 0.000024012 -0.000011805 -0.000019359 -0.000012822 0.000005108 -0.000000426 0.000008629 0.000015085 -0.000033491 -0.000025274 -0.000010975 0.000038350 0.000035277 -0.000015469 0.000033112 -0.000023122 0.000002707 0.000001682 0.000005531 0.000035310 0.000014169 0.000005935 0.000014651 -0.000001507 0.000011444 -0.000013651 0.000014923 0.000010334 -0.000002249 0.000009566 0.000007947 0.000007857 -0.000002880 -0.000003040 0.000022104 -0.000013811 -0.000013902 -0.000007787 0.000009544 0.000018504 -0.000001026 0.000012512 0.000002539 0.000004383 0.000009594 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF92 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; Optimization 7H2O-solo/ CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF92/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 1 1 1 2 3 4 4 5 5 5 7 7 11 11 13 13 13 16 16 17 19 19 2 3 9 16 13 7 11 6 9 12 8 10 12 14 14 15 21 17 18 19 20 21 0.9805 0.9766 1.7818 1.8405 1.8793 1.8453 0.9804 0.965 0.9857 1.8289 0.9656 0.98 0.981 1.7605 0.9888 0.9648 1.7874 0.9798 0.9657 1.8123 0.9646 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 7 6 6 9 4 4 8 4 4 12 3 3 3 14 14 15 2 2 17 17 17 20 1 1 1 3 4 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 9 9 13 11 9 12 12 8 10 10 12 14 14 14 15 21 15 21 21 17 18 18 20 21 21 103.7966 103.345 98.3469 165.1569 171.8591 105.1924 111.4879 95.4217 105.4513 96.9445 104.5059 104.5934 98.6245 98.8743 97.4326 130.6113 92.0696 106.6983 101.2221 123.1968 94.328 106.7706 104.5192 127.8478 107.5384 107.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 11 16 13 1 1 5 11 16 13 2 9 12 14 17 21 2 9 12 14 17 21 16 5 11 13 19 19 16 5 11 13 19 19 4 4 3 1 1 2 4 4 3 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5656 171.0792 169.7737 170.192 166.9429 174.8935 179.9676 178.0389 171.6262 185.4346 167.2149 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 2 2 3 3 3 3 9 9 2 9 1 1 1 11 11 7 7 6 6 9 9 4 4 4 4 12 12 12 3 3 14 14 15 15 2 2 18 18 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 5 5 5 5 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 5 5 5 5 16 16 16 16 3 3 13 13 13 7 7 11 11 11 11 11 11 8 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 6 12 6 12 17 18 17 18 13 13 14 15 21 8 10 12 14 4 14 4 14 10 3 15 21 3 15 21 17 20 17 20 17 20 20 21 20 21 165.7076 -81.4397 -88.744 24.1087 2.5236 -103.1569 103.2375 -2.443 54.5645 -51.4717 37.2512 156.8262 -64.3504 96.0443 -11.1408 -90.2238 11.3555 -172.6288 87.6721 79.8509 -19.8482 -101.6005 -88.6997 134.5139 3.514 16.6983 -120.0881 108.9119 9.9706 -132.8847 -87.3101 129.8346 154.7241 11.8688 129.1707 0.2895 -124.0634 107.0554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00027 0.00073 0.00108 0.00156 0.00176 0.00286 0.00381 0.00469 0.00538 0.00602 0.00667 0.00788 0.00805 0.00886 0.00927 0.01034 0.01084 0.01149 0.01177 0.01228 0.01252 0.01349 0.01414 0.01498 0.01588 0.01644 0.01762 0.01846 0.01881 0.02030 0.02128 0.03105 0.04098 0.04743 0.04894 0.06150 0.06362 0.06661 0.07522 0.09616 0.12465 0.41008 0.42783 0.43177 0.44106 0.44844 0.45305 0.46859 0.47561 0.47678 0.52614 0.52633 0.52732 0.52818 0.52921 0.93938 Angle between quadratic step and forces= 81.60 degrees. 1 2 3 0.00170749 0.00002872 0.00000000 0.00001670 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85296 1.84547 3.36706 3.47796 3.55135 3.48714 1.85272 1.82355 1.86267 3.45614 1.82481 1.85191 1.85373 3.32693 1.86865 1.82324 3.37769 1.85151 1.82483 3.42468 1.82290 1.85794 1.81159 1.80371 1.71648 2.88253 2.99951 1.83595 1.94583 1.66542 1.84047 1.69200 1.82397 1.82550 1.72132 1.72568 1.70052 2.27960 1.60692 1.86224 1.76666 2.15019 1.64633 1.86350 1.82420 2.23136 1.87690 1.86887 3.02911 2.99438 2.98589 2.96311 2.97041 2.91370 3.05247 3.14103 3.10736 2.99544 3.23644 2.91845 2.89214 -1.42139 -1.54887 0.42078 0.04405 -1.80043 1.80183 -0.04264 0.95233 -0.89835 0.65016 2.73713 -1.12313 1.67629 -0.19444 -1.57470 0.19819 -3.01294 1.53017 1.39366 -0.34642 -1.77326 -1.54810 2.34771 0.06133 0.29144 -2.09593 1.90087 0.17402 -2.31928 -1.52385 2.26604 2.70044 0.20715 2.25445 0.00505 -2.16531 1.86847 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00006 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00048 0.00001 0.00173 -0.00181 0.00011 -0.00001 0.00005 0.00054 -0.00000 -0.00012 -0.00004 0.00113 -0.00009 0.00002 -0.00045 0.00002 -0.00002 -0.00084 0.00001 -0.00001 0.00005 -0.00009 -0.00037 0.00030 0.00136 0.00019 0.00368 -0.00007 0.00301 0.00174 0.00005 -0.00020 -0.00150 0.00050 -0.00102 -0.00235 0.00019 -0.00012 0.00098 0.00237 0.00018 0.00359 -0.00000 0.00041 0.00006 -0.00017 0.00116 -0.00037 -0.00022 -0.00028 0.00015 0.00006 -0.00083 -0.00051 -0.00145 0.00011 0.00062 0.00009 -0.00372 0.00028 -0.00381 0.00019 0.00160 0.00108 0.00139 0.00087 -0.00610 -0.00591 0.00541 0.00266 0.00446 0.02625 0.02499 -0.02395 -0.02391 -0.00050 0.00104 -0.00136 0.00017 -0.00287 0.00109 0.00480 0.00118 0.00072 0.00443 0.00081 0.00009 -0.00040 0.00111 0.00062 -0.00098 -0.00146 0.00012 -0.00025 0.00388 0.00350 -0.00000 -0.00004 -0.00048 0.00001 0.00173 -0.00181 0.00011 -0.00001 0.00005 0.00054 -0.00000 -0.00012 -0.00004 0.00113 -0.00009 0.00002 -0.00045 0.00002 -0.00002 -0.00084 0.00001 -0.00001 0.00005 -0.00009 -0.00037 0.00030 0.00136 0.00019 0.00368 -0.00007 0.00301 0.00174 0.00004 -0.00020 -0.00150 0.00050 -0.00102 -0.00235 0.00019 -0.00012 0.00098 0.00237 0.00018 0.00359 -0.00000 0.00041 0.00006 -0.00017 0.00116 -0.00037 -0.00022 -0.00028 0.00015 0.00006 -0.00083 -0.00051 -0.00145 0.00011 0.00062 0.00009 -0.00372 0.00028 -0.00381 0.00019 0.00160 0.00108 0.00140 0.00087 -0.00610 -0.00591 0.00541 0.00267 0.00446 0.02625 0.02499 -0.02395 -0.02391 -0.00050 0.00104 -0.00136 0.00017 -0.00287 0.00109 0.00480 0.00118 0.00072 0.00443 0.00081 0.00009 -0.00040 0.00111 0.00062 -0.00098 -0.00146 0.00012 -0.00025 0.00388 0.00350 1.85296 1.84544 3.36659 3.47797 3.55308 3.48533 1.85282 1.82353 1.86272 3.45668 1.82481 1.85180 1.85369 3.32806 1.86856 1.82325 3.37723 1.85153 1.82481 3.42384 1.82291 1.85792 1.81164 1.80362 1.71611 2.88283 3.00086 1.83614 1.94951 1.66535 1.84348 1.69374 1.82401 1.82530 1.71982 1.72618 1.69950 2.27725 1.60710 1.86211 1.76764 2.15256 1.64652 1.86709 1.82420 2.23177 1.87696 1.86870 3.03027 2.99402 2.98568 2.96284 2.97056 2.91376 3.05164 3.14051 3.10592 2.99556 3.23706 2.91854 2.88842 -1.42111 -1.55269 0.42096 0.04564 -1.79935 1.80323 -0.04176 0.94623 -0.90426 0.65557 2.73980 -1.11866 1.70254 -0.16945 -1.59865 0.17428 -3.01344 1.53120 1.39230 -0.34624 -1.77613 -1.54701 2.35251 0.06251 0.29216 -2.09150 1.90168 0.17411 -2.31967 -1.52274 2.26666 2.69946 0.20568 2.25458 0.00480 -2.16144 1.87197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.006428 0.001716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.056016e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.9460577364 21 21 21 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) -0.0187454338 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980545 0.000000 0.976582 1.540098 0.000000 3.967565 3.877216 3.552916 0.000000 2.760586 3.116181 3.024712 3.169757 0.000000 3.204158 3.765827 3.438079 3.863130 0.964979 0.000000 4.622601 4.133077 4.341526 1.845317 4.381412 5.250904 0.000000 4.432407 3.836114 4.359093 2.299380 4.116773 5.048967 0.965649 0.000000 1.781773 2.223219 2.152585 3.304858 0.985685 1.549608 4.356310 4.098274 0.000000 4.238436 3.705011 3.871920 2.191546 4.586877 5.443723 0.979990 1.538483 4.352986 0.000000 3.831671 3.986405 3.351041 0.980416 2.801778 3.297848 2.819274 3.218205 3.006515 3.051385 0.000000 3.318057 3.546879 3.049132 1.551811 1.828911 2.359884 3.209380 3.329215 2.158044 3.466690 0.980953 0.000000 2.834350 3.125653 1.879293 2.989884 3.947000 4.332640 3.932510 4.362747 3.405271 3.390288 2.733163 3.006137 0.000000 3.056653 3.330969 2.233907 2.139714 3.399724 3.812895 3.411468 3.876812 3.082204 3.095213 1.760536 2.143501 0.988845 0.000000 3.584339 3.992059 2.612104 3.656859 4.625771 4.863198 4.704606 5.226285 4.134514 4.170352 3.260528 3.625246 0.964816 1.567465 0.000000 2.814423 1.840458 3.113835 4.158167 4.318433 5.159776 3.557869 3.091226 3.656386 3.065642 4.663344 4.427562 4.086536 4.239004 5.008660 0.000000 3.005657 2.149283 2.987854 3.760769 4.557194 5.395253 3.074969 2.858002 3.909286 2.379705 4.313440 4.279889 3.516304 3.723882 4.405869 0.979778 0.000000 3.228039 2.312011 3.561310 3.825972 4.058666 4.972253 3.081188 2.415019 3.589826 2.838896 4.430060 4.159162 4.445102 4.383711 5.402490 0.965657 1.538459 0.000000 3.789391 3.281531 3.273773 3.366586 5.166636 5.923783 2.785032 3.152543 4.609857 1.815256 3.899012 4.261045 2.738856 3.017199 3.432346 2.780092 1.812263 3.141831 0.000000 4.598049 4.105054 4.037046 4.169039 6.112283 6.845141 3.471364 3.915073 5.537015 2.501831 4.693702 5.143798 3.312473 3.707391 3.818846 3.494698 2.521918 3.923611 0.964639 0.000000 3.347525 3.088119 2.639911 3.117255 4.760398 5.410690 3.111014 3.555036 4.178712 2.251394 3.417210 3.795814 1.787394 2.204662 2.452354 3.167625 2.307551 3.578667 0.983177 1.566596 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0322,1.8711,-.5215;-.257,1.9625,.0719;-.747,1.2049,-1.1762;-.3027,-1.8893,.5125;-2.6674,.181,.9245;-3.552,.2001,.5394;1.2933,-1.6306,1.4018;1.0972,-.9965,2.1032;-2.1502,.8493,.417;1.732,-1.0985,.7055;-1.1049,-1.9308,-.0497;-1.7109,-1.262,.3347;-.1108,-.3396,-2.0372;-.5126,-1.0028,-1.4236;-.259,-.6654,-2.9332;1.2861,1.9121,1.0738;1.7357,1.271,.4849;1.0838,1.4074,1.8718;2.2424,-.0301,-.6704;3.0732,-.1001,-1.1555;1.5163,-.146,-1.3231; 1.2510925 1.0269525 0.8967295 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= 238 RedAO= T EigKep= 3.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361287755876 -535.361287756 1 5.335050483529e+02 -2.049187717985e+03 5.883860439715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.48D+00 2.29D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.34D-02 1.96D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.16D-05 6.18D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.85D-08 2.25D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.41D-11 7.03D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.06D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.513 0.517 72.953 -0.661 0.169 76.853 71.817 0.464 67.203 -0.893 0.650 72.447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1798.600S Mon Apr 24 15:27:00 2023 -19.13252 -19.12945 -19.12465 -19.12441 -19.12128 -19.11465 -19.11295 -1.02970 -1.01735 -1.01437 -1.01263 -1.00662 -0.99836 -0.99077 -0.55162 -0.53801 -0.53022 -0.52954 -0.52857 -0.52124 -0.51931 -0.44026 -0.42236 -0.40759 -0.40167 -0.39133 -0.38870 -0.37465 -0.33387 -0.32737 -0.32425 -0.32243 -0.32144 -0.31584 -0.31494 0.00417 0.04375 0.04826 0.06517 0.07509 0.10469 0.10648 0.11105 0.11421 0.13220 0.13677 0.15446 0.15955 0.16242 0.16775 0.17439 0.18503 0.18745 0.19891 0.20391 0.21328 0.21920 0.22599 0.23451 0.24016 0.24565 0.26100 0.26310 0.26986 0.27115 0.27571 0.27768 0.28917 0.29115 0.30917 0.33166 0.36036 0.39374 0.42279 0.44510 0.46714 0.49892 0.51614 0.52446 0.53172 0.54371 0.54909 0.56241 0.57016 0.59071 0.60011 0.61792 0.62417 0.63934 0.65916 0.66229 0.92209 0.94064 0.94162 0.96508 0.98352 0.99107 0.99475 1.00063 1.02575 1.03309 1.03746 1.03990 1.04780 1.05340 1.07556 1.08132 1.08630 1.09709 1.10467 1.10756 1.14068 1.19941 1.24015 1.26951 1.27131 1.28381 1.28664 1.30470 1.31086 1.33424 1.35211 1.37596 1.38207 1.39262 1.41734 1.43737 1.45489 1.46467 1.48190 1.49003 1.53153 1.55361 1.57154 1.59518 1.60408 1.62558 1.64428 1.64952 1.69917 1.72426 1.74506 1.76349 1.76750 1.77641 1.79824 1.84668 2.02170 2.03116 2.04380 2.05553 2.06961 2.19284 2.22961 2.27229 2.31639 2.32483 2.36500 2.40057 2.40570 2.45559 2.53055 2.54255 2.58059 2.58844 2.62976 2.68258 2.69117 2.72279 2.73046 2.75940 2.77350 2.77973 2.81770 2.84674 3.06598 3.07909 3.08786 3.09133 3.10206 3.11021 3.12019 3.12584 3.13539 3.14472 3.15072 3.18548 3.19593 3.21816 3.28303 3.30749 3.32574 3.33084 3.34001 3.34783 3.38565 3.68206 3.69810 3.70587 3.71777 3.72282 3.74939 3.76155 3.89123 3.90238 3.91166 3.91704 3.93032 3.93780 3.96659 4.99634 5.00154 5.00381 5.02099 5.02573 5.04135 5.06731 5.34468 5.37578 5.38549 5.41870 5.45928 5.46727 5.49798 5.62758 5.64935 5.65775 5.67879 5.70397 5.72623 5.74007 49.87699 49.89084 49.90366 49.92028 49.92842 49.93933 49.97017 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 O H H H O H O H H H O H O H H O H H O H H -0.769888 0.403792 0.367115 0.409011 -0.752926 0.320326 -0.685026 0.298773 0.414451 0.384632 -0.806343 0.405541 -0.762961 0.404866 0.363049 -0.683138 0.379707 0.300714 -0.758002 0.366592 0.399716 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.001019 -0.018149 -0.001621 0.008209 0.004953 -0.002717 0.008306 0.00000 1.08637874e+00 -2.87727841e-01 -1.19215111e+00 7.75128128e+01 5.17394041e-01 7.29531142e+01 -6.61171449e-01 1.68818477e-01 7.68532936e+01 -0.0007 0.0003 0.0008 4.8445 14.2176 18.4452 43.0034 58.1849 63.0106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.0085 58.0408 62.8359 72.0074 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.9460577364 21 21 21 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) -0.0187454338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980545 0.000000 0.976582 1.540098 0.000000 3.967565 3.877216 3.552916 0.000000 2.760586 3.116181 3.024712 3.169757 0.000000 3.204158 3.765827 3.438079 3.863130 0.964979 0.000000 4.622601 4.133077 4.341526 1.845317 4.381412 5.250904 0.000000 4.432407 3.836114 4.359093 2.299380 4.116773 5.048967 0.965649 0.000000 1.781773 2.223219 2.152585 3.304858 0.985685 1.549608 4.356310 4.098274 0.000000 4.238436 3.705011 3.871920 2.191546 4.586877 5.443723 0.979990 1.538483 4.352986 0.000000 3.831671 3.986405 3.351041 0.980416 2.801778 3.297848 2.819274 3.218205 3.006515 3.051385 0.000000 3.318057 3.546879 3.049132 1.551811 1.828911 2.359884 3.209380 3.329215 2.158044 3.466690 0.980953 0.000000 2.834350 3.125653 1.879293 2.989884 3.947000 4.332640 3.932510 4.362747 3.405271 3.390288 2.733163 3.006137 0.000000 3.056653 3.330969 2.233907 2.139714 3.399724 3.812895 3.411468 3.876812 3.082204 3.095213 1.760536 2.143501 0.988845 0.000000 3.584339 3.992059 2.612104 3.656859 4.625771 4.863198 4.704606 5.226285 4.134514 4.170352 3.260528 3.625246 0.964816 1.567465 0.000000 2.814423 1.840458 3.113835 4.158167 4.318433 5.159776 3.557869 3.091226 3.656386 3.065642 4.663344 4.427562 4.086536 4.239004 5.008660 0.000000 3.005657 2.149283 2.987854 3.760769 4.557194 5.395253 3.074969 2.858002 3.909286 2.379705 4.313440 4.279889 3.516304 3.723882 4.405869 0.979778 0.000000 3.228039 2.312011 3.561310 3.825972 4.058666 4.972253 3.081188 2.415019 3.589826 2.838896 4.430060 4.159162 4.445102 4.383711 5.402490 0.965657 1.538459 0.000000 3.789391 3.281531 3.273773 3.366586 5.166636 5.923783 2.785032 3.152543 4.609857 1.815256 3.899012 4.261045 2.738856 3.017199 3.432346 2.780092 1.812263 3.141831 0.000000 4.598049 4.105054 4.037046 4.169039 6.112283 6.845141 3.471364 3.915073 5.537015 2.501831 4.693702 5.143798 3.312473 3.707391 3.818846 3.494698 2.521918 3.923611 0.964639 0.000000 3.347525 3.088119 2.639911 3.117255 4.760398 5.410690 3.111014 3.555036 4.178712 2.251394 3.417210 3.795814 1.787394 2.204662 2.452354 3.167625 2.307551 3.578667 0.983177 1.566596 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0322,1.8711,-.5215;-.257,1.9625,.0719;-.747,1.2049,-1.1762;-.3027,-1.8893,.5125;-2.6674,.181,.9245;-3.552,.2001,.5394;1.2933,-1.6306,1.4018;1.0972,-.9965,2.1032;-2.1502,.8493,.417;1.732,-1.0985,.7055;-1.1049,-1.9308,-.0497;-1.7109,-1.262,.3347;-.1108,-.3396,-2.0372;-.5126,-1.0028,-1.4236;-.259,-.6654,-2.9332;1.2861,1.9121,1.0738;1.7357,1.271,.4849;1.0838,1.4074,1.8718;2.2424,-.0301,-.6704;3.0732,-.1001,-1.1555;1.5163,-.146,-1.3231; 1.2510925 1.0269525 0.8967295 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= 238 RedAO= T EigKep= 3.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361287755869 -535.361287756 1 5.335050657623e+02 -2.049187723298e+03 5.883860318751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT44.100S Mon Apr 24 15:27:06 2023 -19.13253 -19.12945 -19.12465 -19.12441 -19.12128 -19.11465 -19.11295 -1.02970 -1.01735 -1.01437 -1.01263 -1.00662 -0.99836 -0.99077 -0.55162 -0.53801 -0.53022 -0.52954 -0.52857 -0.52124 -0.51931 -0.44026 -0.42236 -0.40759 -0.40167 -0.39133 -0.38870 -0.37465 -0.33387 -0.32737 -0.32425 -0.32243 -0.32144 -0.31584 -0.31495 0.00417 0.04375 0.04826 0.06517 0.07509 0.10469 0.10648 0.11105 0.11421 0.13220 0.13677 0.15446 0.15955 0.16242 0.16775 0.17439 0.18503 0.18745 0.19891 0.20391 0.21328 0.21920 0.22599 0.23451 0.24016 0.24565 0.26100 0.26310 0.26986 0.27115 0.27571 0.27768 0.28917 0.29115 0.30917 0.33166 0.36036 0.39374 0.42279 0.44510 0.46714 0.49892 0.51614 0.52446 0.53172 0.54371 0.54909 0.56241 0.57016 0.59071 0.60011 0.61792 0.62417 0.63934 0.65916 0.66229 0.92209 0.94064 0.94162 0.96508 0.98352 0.99107 0.99475 1.00063 1.02575 1.03309 1.03746 1.03990 1.04780 1.05340 1.07556 1.08132 1.08630 1.09709 1.10467 1.10756 1.14068 1.19941 1.24015 1.26951 1.27131 1.28381 1.28664 1.30470 1.31086 1.33424 1.35211 1.37596 1.38207 1.39262 1.41734 1.43737 1.45489 1.46467 1.48190 1.49003 1.53153 1.55361 1.57154 1.59518 1.60408 1.62558 1.64428 1.64952 1.69917 1.72426 1.74506 1.76349 1.76750 1.77641 1.79824 1.84668 2.02170 2.03116 2.04380 2.05553 2.06961 2.19284 2.22960 2.27229 2.31639 2.32483 2.36500 2.40057 2.40570 2.45558 2.53055 2.54255 2.58059 2.58844 2.62976 2.68258 2.69117 2.72279 2.73046 2.75940 2.77350 2.77973 2.81770 2.84674 3.06598 3.07909 3.08786 3.09133 3.10206 3.11021 3.12019 3.12584 3.13539 3.14472 3.15072 3.18548 3.19593 3.21816 3.28303 3.30749 3.32574 3.33084 3.34001 3.34783 3.38565 3.68206 3.69810 3.70587 3.71777 3.72282 3.74939 3.76155 3.89123 3.90238 3.91166 3.91704 3.93032 3.93780 3.96659 4.99634 5.00154 5.00381 5.02099 5.02573 5.04135 5.06731 5.34468 5.37578 5.38549 5.41870 5.45928 5.46727 5.49798 5.62758 5.64935 5.65775 5.67879 5.70397 5.72623 5.74007 49.87698 49.89084 49.90366 49.92028 49.92842 49.93933 49.97017 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 O H H H O H O H H H O H O H H O H H O H H -0.769888 0.403792 0.367115 0.409011 -0.752927 0.320326 -0.685026 0.298774 0.414451 0.384632 -0.806343 0.405541 -0.762961 0.404866 0.363048 -0.683138 0.379707 0.300714 -0.758002 0.366592 0.399716 -0.00000 2.7613 -0.7313 -3.0301 4.1643 -38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288 10.4238 -24.1171 13.6933 -0.8749 -1.5255 5.7288 -3.2054 -3.4510 -23.5264 0.6197 -0.4810 -28.0212 15.6163 -7.2098 -11.0733 0.7453 -518.0776 -769.4686 -276.8690 -13.2240 -47.4724 -15.8938 17.2157 25.1508 40.6135 -293.4061 -207.4968 -185.3700 6.0934 -36.5435 12.6102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612878 RMSD=4.492e-09 Dipole=1.0001807,1.2073427,-0.4755996 Quadrupole=6.421026,7.5723992,-13.9934251,0.0841801,-10.0493294,-3.7768237 PG=C01 [X(H14O7)] 0 -0.3252217954 -1.3577002589 -1.774829799 0 -0.9936124054 -0.6557621353 -1.6264858127 0 0.5229307865 -0.9183883639 -1.5714702986 0 0.5501164719 -0.1085084639 1.8878020628 0 -0.4780021548 -2.8028955443 0.5722753976 0 -0.0263160766 -3.6464598566 0.44752502 0 -0.5767232838 1.3508831746 1.9626513007 0 -1.4621506238 1.000774784 1.8016518517 0 -0.4532364507 -2.3636993526 -0.3098060386 0 -0.311204326 1.7495685868 1.1077072171 0 1.1709931059 -0.8474636071 1.715543318 0 0.6005228105 -1.5819716667 1.4035663992 0 1.9315062737 0.024977179 -0.7604709734 0 1.7963100488 -0.3097541029 0.1601220146 0 2.8814727483 0.0011468237 -0.9274020117 0 -2.0552222839 0.7930657443 -1.2250299736 0 -1.3002833027 1.3849544691 -1.0257819912 0 -2.4565249031 0.6146619708 -0.3650173454 0 0.2582622595 2.1840284136 -0.5602578581 0 0.5839345357 3.0500818774 -0.8330531032 0 0.9821356944 1.5389368692 -0.7230521524 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.9460577364 21 21 21 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) -0.0187454338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980545 0.000000 0.976582 1.540098 0.000000 3.967565 3.877216 3.552916 0.000000 2.760586 3.116181 3.024712 3.169757 0.000000 3.204158 3.765827 3.438079 3.863130 0.964979 0.000000 4.622601 4.133077 4.341526 1.845317 4.381412 5.250904 0.000000 4.432407 3.836114 4.359093 2.299380 4.116773 5.048967 0.965649 0.000000 1.781773 2.223219 2.152585 3.304858 0.985685 1.549608 4.356310 4.098274 0.000000 4.238436 3.705011 3.871920 2.191546 4.586877 5.443723 0.979990 1.538483 4.352986 0.000000 3.831671 3.986405 3.351041 0.980416 2.801778 3.297848 2.819274 3.218205 3.006515 3.051385 0.000000 3.318057 3.546879 3.049132 1.551811 1.828911 2.359884 3.209380 3.329215 2.158044 3.466690 0.980953 0.000000 2.834350 3.125653 1.879293 2.989884 3.947000 4.332640 3.932510 4.362747 3.405271 3.390288 2.733163 3.006137 0.000000 3.056653 3.330969 2.233907 2.139714 3.399724 3.812895 3.411468 3.876812 3.082204 3.095213 1.760536 2.143501 0.988845 0.000000 3.584339 3.992059 2.612104 3.656859 4.625771 4.863198 4.704606 5.226285 4.134514 4.170352 3.260528 3.625246 0.964816 1.567465 0.000000 2.814423 1.840458 3.113835 4.158167 4.318433 5.159776 3.557869 3.091226 3.656386 3.065642 4.663344 4.427562 4.086536 4.239004 5.008660 0.000000 3.005657 2.149283 2.987854 3.760769 4.557194 5.395253 3.074969 2.858002 3.909286 2.379705 4.313440 4.279889 3.516304 3.723882 4.405869 0.979778 0.000000 3.228039 2.312011 3.561310 3.825972 4.058666 4.972253 3.081188 2.415019 3.589826 2.838896 4.430060 4.159162 4.445102 4.383711 5.402490 0.965657 1.538459 0.000000 3.789391 3.281531 3.273773 3.366586 5.166636 5.923783 2.785032 3.152543 4.609857 1.815256 3.899012 4.261045 2.738856 3.017199 3.432346 2.780092 1.812263 3.141831 0.000000 4.598049 4.105054 4.037046 4.169039 6.112283 6.845141 3.471364 3.915073 5.537015 2.501831 4.693702 5.143798 3.312473 3.707391 3.818846 3.494698 2.521918 3.923611 0.964639 0.000000 3.347525 3.088119 2.639911 3.117255 4.760398 5.410690 3.111014 3.555036 4.178712 2.251394 3.417210 3.795814 1.787394 2.204662 2.452354 3.167625 2.307551 3.578667 0.983177 1.566596 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0322,1.8711,-.5215;-.257,1.9625,.0719;-.747,1.2049,-1.1762;-.3027,-1.8893,.5125;-2.6674,.181,.9245;-3.552,.2001,.5394;1.2933,-1.6306,1.4018;1.0972,-.9965,2.1032;-2.1502,.8493,.417;1.732,-1.0985,.7055;-1.1049,-1.9308,-.0497;-1.7109,-1.262,.3347;-.1108,-.3396,-2.0372;-.5126,-1.0028,-1.4236;-.259,-.6654,-2.9332;1.2861,1.9121,1.0738;1.7357,1.271,.4849;1.0838,1.4074,1.8718;2.2424,-.0301,-.6704;3.0732,-.1001,-1.1555;1.5163,-.146,-1.3231; 1.2510925 1.0269525 0.8967295 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= 238 RedAO= T EigKep= 3.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361287755869 -535.361287756 1 5.335050657623e+02 -2.049187723298e+03 5.883860318751e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7875 159.21 0.0144 0.000 32 36 -0.16466 33 36 0.31031 34 36 0.46142 35 36 0.37065 -535.075101505 2 Singlet-A 7.8037 158.88 0.0304 0.000 32 36 0.16998 34 36 -0.36412 35 36 0.55829 3 Singlet-A 7.8867 157.21 0.0793 0.000 32 36 -0.28537 33 36 0.49082 34 36 -0.36327 35 36 -0.11652 4 Singlet-A 7.9286 156.38 0.0822 0.000 31 36 0.52727 32 36 0.37532 33 36 0.16706 35 36 -0.13436 5 Singlet-A 8.0181 154.63 0.0447 0.000 31 36 -0.42306 32 36 0.43214 33 36 0.30720 6 Singlet-A 8.0768 153.51 0.0744 0.000 30 36 0.67470 30 38 -0.10283 7 Singlet-A 8.2468 150.34 0.1265 0.000 29 36 0.67702 29 38 -0.11526 30 37 -0.10381 8 Singlet-A 8.8500 140.10 0.0258 0.000 32 36 0.10237 32 37 -0.18053 32 38 -0.16180 33 37 -0.18078 33 38 -0.16423 34 37 -0.14064 35 37 0.48217 35 38 0.23876 9 Singlet-A 8.9338 138.78 0.0471 0.000 34 37 0.60632 35 37 0.29397 10 Singlet-A 8.9684 138.25 0.0185 0.000 32 37 0.25213 33 37 0.30809 33 38 0.11591 34 37 -0.28270 35 37 0.37591 35 38 -0.20891 11 Singlet-A 9.0613 136.83 0.0230 0.000 32 37 0.35881 33 37 -0.36394 33 38 0.14673 34 38 0.39044 12 Singlet-A 9.0769 136.59 0.0166 0.000 29 37 -0.10889 30 36 -0.14218 30 37 0.40823 30 38 -0.25608 32 37 -0.25322 33 37 0.10598 33 38 -0.12022 34 38 0.29408 13 Singlet-A 9.1061 136.16 0.0041 0.000 28 36 -0.10169 31 37 0.48256 32 38 -0.16359 33 38 -0.15463 35 38 -0.38491 14 Singlet-A 9.1328 135.76 0.0070 0.000 28 36 -0.13691 31 37 0.28969 31 38 -0.15305 33 37 0.30920 34 38 0.22791 35 38 0.42577 15 Singlet-A 9.1747 135.14 0.0169 0.000 30 37 -0.36391 30 38 0.17215 31 37 -0.16393 32 37 -0.22015 34 38 0.40860 35 38 -0.16289 16 Singlet-A 9.2544 133.97 0.0129 0.000 28 36 -0.10894 29 36 0.12539 29 37 -0.20222 29 38 0.41467 29 40 -0.14138 30 37 0.10480 30 38 0.37296 30 40 -0.17409 32 38 0.14763 17 Singlet-A 9.3115 133.15 0.0042 0.000 28 36 -0.17281 31 37 0.17727 32 37 -0.30389 32 38 0.11176 33 38 0.53405 18 Singlet-A 9.3141 133.11 0.0089 0.000 28 36 -0.22793 29 37 0.11743 29 38 -0.16034 32 38 0.51490 33 37 -0.19780 33 38 -0.23565 19 Singlet-A 9.3726 132.28 0.0209 0.000 28 36 -0.24269 31 38 0.56681 32 37 0.14333 32 38 -0.16936 33 37 0.16466 35 39 0.11013 20 Singlet-A 9.4157 131.68 0.0290 0.000 28 36 0.37050 29 37 -0.27416 29 38 0.15243 30 37 -0.18908 30 38 -0.20950 31 37 0.23284 31 38 0.23373 32 38 0.20435 PT1628.400S Mon Apr 24 15:30:30 2023 -19.13253 -19.12945 -19.12465 -19.12441 -19.12128 -19.11465 -19.11295 -1.02970 -1.01735 -1.01437 -1.01263 -1.00662 -0.99836 -0.99077 -0.55162 -0.53801 -0.53022 -0.52954 -0.52857 -0.52124 -0.51931 -0.44026 -0.42236 -0.40759 -0.40167 -0.39133 -0.38870 -0.37465 -0.33387 -0.32737 -0.32425 -0.32243 -0.32144 -0.31584 -0.31495 0.00417 0.04375 0.04826 0.06517 0.07509 0.10469 0.10648 0.11105 0.11421 0.13220 0.13677 0.15446 0.15955 0.16242 0.16775 0.17439 0.18503 0.18745 0.19891 0.20391 0.21328 0.21920 0.22599 0.23451 0.24016 0.24565 0.26100 0.26310 0.26986 0.27115 0.27571 0.27768 0.28917 0.29115 0.30917 0.33166 0.36036 0.39374 0.42279 0.44510 0.46714 0.49892 0.51614 0.52446 0.53172 0.54371 0.54909 0.56241 0.57016 0.59071 0.60011 0.61792 0.62417 0.63934 0.65916 0.66229 0.92209 0.94064 0.94162 0.96508 0.98352 0.99107 0.99475 1.00063 1.02575 1.03309 1.03746 1.03990 1.04780 1.05340 1.07556 1.08132 1.08630 1.09709 1.10467 1.10756 1.14068 1.19941 1.24015 1.26951 1.27131 1.28381 1.28664 1.30470 1.31086 1.33424 1.35211 1.37596 1.38207 1.39262 1.41734 1.43737 1.45489 1.46467 1.48190 1.49003 1.53153 1.55361 1.57154 1.59518 1.60408 1.62558 1.64428 1.64952 1.69917 1.72426 1.74506 1.76349 1.76750 1.77641 1.79824 1.84668 2.02170 2.03116 2.04380 2.05553 2.06961 2.19284 2.22960 2.27229 2.31639 2.32483 2.36500 2.40057 2.40570 2.45558 2.53055 2.54255 2.58059 2.58844 2.62976 2.68258 2.69117 2.72279 2.73046 2.75940 2.77350 2.77973 2.81770 2.84674 3.06598 3.07909 3.08786 3.09133 3.10206 3.11021 3.12019 3.12584 3.13539 3.14472 3.15072 3.18548 3.19593 3.21816 3.28303 3.30749 3.32574 3.33084 3.34001 3.34783 3.38565 3.68206 3.69810 3.70587 3.71777 3.72282 3.74939 3.76155 3.89123 3.90238 3.91166 3.91704 3.93032 3.93780 3.96659 4.99634 5.00154 5.00381 5.02099 5.02573 5.04135 5.06731 5.34468 5.37578 5.38549 5.41870 5.45928 5.46727 5.49798 5.62758 5.64935 5.65775 5.67879 5.70397 5.72623 5.74007 49.87698 49.89084 49.90366 49.92028 49.92842 49.93933 49.97017 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 O H H H O H O H H H O H O H H O H H O H H -0.769888 0.403792 0.367115 0.409011 -0.752927 0.320326 -0.685026 0.298774 0.414451 0.384632 -0.806343 0.405541 -0.762961 0.404866 0.363048 -0.683138 0.379707 0.300714 -0.758002 0.366592 0.399716 -0.00000 2.7613 -0.7313 -3.0301 4.1643 -38.8728 -73.4137 -35.6033 -0.8749 -1.5255 5.7288 10.4238 -24.1171 13.6933 -0.8749 -1.5255 5.7288 -3.2054 -3.4510 -23.5264 0.6197 -0.4810 -28.0212 15.6163 -7.2098 -11.0733 0.7453 -518.0776 -769.4686 -276.8690 -13.2240 -47.4724 -15.8938 17.2157 25.1508 40.6135 -293.4061 -207.4968 -185.3700 6.0934 -36.5435 12.6102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612878 RMSD=4.492e-09 PG=C01 [X(H14O7)] 0 -0.3252217954 -1.3577002589 -1.774829799 0 -0.9936124054 -0.6557621353 -1.6264858127 0 0.5229307865 -0.9183883639 -1.5714702986 0 0.5501164719 -0.1085084639 1.8878020628 0 -0.4780021548 -2.8028955443 0.5722753976 0 -0.0263160766 -3.6464598566 0.44752502 0 -0.5767232838 1.3508831746 1.9626513007 0 -1.4621506238 1.000774784 1.8016518517 0 -0.4532364507 -2.3636993526 -0.3098060386 0 -0.311204326 1.7495685868 1.1077072171 0 1.1709931059 -0.8474636071 1.715543318 0 0.6005228105 -1.5819716667 1.4035663992 0 1.9315062737 0.024977179 -0.7604709734 0 1.7963100488 -0.3097541029 0.1601220146 0 2.8814727483 0.0011468237 -0.9274020117 0 -2.0552222839 0.7930657443 -1.2250299736 0 -1.3002833027 1.3849544691 -1.0257819912 0 -2.4565249031 0.6146619708 -0.3650173454 0 0.2582622595 2.1840284136 -0.5602578581 0 0.5839345357 3.0500818774 -0.8330531032 0 0.9821356944 1.5389368692 -0.7230521524 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3252,-1.3577,-1.7748;-.9936,-.6558,-1.6265;.5229,-.9184,-1.5715;.5501,-.1085,1.8878;-.478,-2.8029,.5723;-.0263,-3.6465,.4475;-.5767,1.3509,1.9627;-1.4622,1.0008,1.8017;-.4532,-2.3637,-.3098;-.3112,1.7496,1.1077;1.171,-.8475,1.7155;.6005,-1.582,1.4036;1.9315,.025,-.7605;1.7963,-.3098,.1601;2.8815,.0011,-.9274;-2.0552,.7931,-1.225;-1.3003,1.385,-1.0258;-2.4565,.6147,-.365;.2583,2.184,-.5603;.5839,3.0501,-.8331;.9821,1.5389,-.7231; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 391.9460577364 21 21 21 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) -0.0187454338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980545 0.000000 0.976582 1.540098 0.000000 3.967565 3.877216 3.552916 0.000000 2.760586 3.116181 3.024712 3.169757 0.000000 3.204158 3.765827 3.438079 3.863130 0.964979 0.000000 4.622601 4.133077 4.341526 1.845317 4.381412 5.250904 0.000000 4.432407 3.836114 4.359093 2.299380 4.116773 5.048967 0.965649 0.000000 1.781773 2.223219 2.152585 3.304858 0.985685 1.549608 4.356310 4.098274 0.000000 4.238436 3.705011 3.871920 2.191546 4.586877 5.443723 0.979990 1.538483 4.352986 0.000000 3.831671 3.986405 3.351041 0.980416 2.801778 3.297848 2.819274 3.218205 3.006515 3.051385 0.000000 3.318057 3.546879 3.049132 1.551811 1.828911 2.359884 3.209380 3.329215 2.158044 3.466690 0.980953 0.000000 2.834350 3.125653 1.879293 2.989884 3.947000 4.332640 3.932510 4.362747 3.405271 3.390288 2.733163 3.006137 0.000000 3.056653 3.330969 2.233907 2.139714 3.399724 3.812895 3.411468 3.876812 3.082204 3.095213 1.760536 2.143501 0.988845 0.000000 3.584339 3.992059 2.612104 3.656859 4.625771 4.863198 4.704606 5.226285 4.134514 4.170352 3.260528 3.625246 0.964816 1.567465 0.000000 2.814423 1.840458 3.113835 4.158167 4.318433 5.159776 3.557869 3.091226 3.656386 3.065642 4.663344 4.427562 4.086536 4.239004 5.008660 0.000000 3.005657 2.149283 2.987854 3.760769 4.557194 5.395253 3.074969 2.858002 3.909286 2.379705 4.313440 4.279889 3.516304 3.723882 4.405869 0.979778 0.000000 3.228039 2.312011 3.561310 3.825972 4.058666 4.972253 3.081188 2.415019 3.589826 2.838896 4.430060 4.159162 4.445102 4.383711 5.402490 0.965657 1.538459 0.000000 3.789391 3.281531 3.273773 3.366586 5.166636 5.923783 2.785032 3.152543 4.609857 1.815256 3.899012 4.261045 2.738856 3.017199 3.432346 2.780092 1.812263 3.141831 0.000000 4.598049 4.105054 4.037046 4.169039 6.112283 6.845141 3.471364 3.915073 5.537015 2.501831 4.693702 5.143798 3.312473 3.707391 3.818846 3.494698 2.521918 3.923611 0.964639 0.000000 3.347525 3.088119 2.639911 3.117255 4.760398 5.410690 3.111014 3.555036 4.178712 2.251394 3.417210 3.795814 1.787394 2.204662 2.452354 3.167625 2.307551 3.578667 0.983177 1.566596 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0322,1.8711,-.5215;-.257,1.9625,.0719;-.747,1.2049,-1.1762;-.3027,-1.8893,.5125;-2.6674,.181,.9245;-3.552,.2001,.5394;1.2933,-1.6306,1.4018;1.0972,-.9965,2.1032;-2.1502,.8493,.417;1.732,-1.0985,.7055;-1.1049,-1.9308,-.0497;-1.7109,-1.262,.3347;-.1108,-.3396,-2.0372;-.5126,-1.0028,-1.4236;-.259,-.6654,-2.9332;1.2861,1.9121,1.0738;1.7357,1.271,.4849;1.0838,1.4074,1.8718;2.2424,-.0301,-.6704;3.0732,-.1001,-1.1555;1.5163,-.146,-1.3231; 1.2510925 1.0269525 0.8967295 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= 399 RedAO= T EigKep= 2.02D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366705145224 -535.380427632799 -0.013722487574 -535.380490766490 -0.000063133692 -535.380502917708 -0.000012151218 -535.380509597275 -0.000006679567 -535.380509646123 -0.000000048848 -535.380509655153 -0.000000009030 -535.380509655457 -0.000000000304 -535.380509655 8 5.334559221844e+02 -2.049357026416e+03 5.885852566719e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT489.300S Mon Apr 24 15:31:32 2023 -19.13232 -19.12910 -19.12449 -19.12424 -19.12099 -19.11449 -19.11269 -1.02877 -1.01634 -1.01325 -1.01152 -1.00555 -0.99717 -0.98958 -0.55062 -0.53686 -0.52904 -0.52839 -0.52737 -0.52009 -0.51810 -0.44031 -0.42248 -0.40772 -0.40173 -0.39160 -0.38890 -0.37489 -0.33417 -0.32759 -0.32447 -0.32267 -0.32166 -0.31605 -0.31514 0.00346 0.04227 0.04643 0.06423 0.07321 0.10328 0.10517 0.10983 0.11371 0.13102 0.13595 0.15277 0.15806 0.16064 0.16604 0.17226 0.18268 0.18478 0.19567 0.20099 0.20963 0.21622 0.22348 0.23019 0.23690 0.24238 0.25641 0.25985 0.26776 0.26937 0.27275 0.27391 0.28583 0.28855 0.29999 0.31840 0.34513 0.36699 0.39691 0.42637 0.44310 0.47385 0.48893 0.49490 0.50496 0.51168 0.51483 0.52246 0.53411 0.53991 0.55099 0.56014 0.56219 0.57841 0.58920 0.60903 0.61135 0.63427 0.65379 0.65953 0.68060 0.69220 0.70589 0.72102 0.72732 0.73049 0.73911 0.77352 0.78123 0.79934 0.80104 0.81143 0.82839 0.84266 0.86438 0.86935 0.87319 0.88230 0.88881 0.89249 0.90309 0.90743 0.92222 0.93793 0.94572 0.95205 0.96413 0.97088 0.98097 0.99466 0.99748 1.00399 1.02699 1.02972 1.04076 1.04455 1.05315 1.07141 1.07520 1.08639 1.09190 1.10094 1.11875 1.12206 1.13267 1.14211 1.14471 1.16886 1.19796 1.21131 1.21908 1.23003 1.24500 1.25913 1.26976 1.28312 1.30006 1.31816 1.32902 1.33208 1.34922 1.37365 1.38106 1.39515 1.40651 1.42103 1.44097 1.46377 1.46515 1.49114 1.51599 1.51744 1.52638 1.54952 1.56763 1.58028 1.59228 1.61622 1.64327 1.68334 1.69657 1.70547 1.73281 1.75006 1.77346 1.81557 1.83869 1.87505 1.94844 1.99542 2.01757 2.05952 2.09634 2.11861 2.18417 2.19650 2.24651 2.26047 2.31319 2.32782 2.34081 2.66750 2.69447 2.70628 2.70780 2.74144 2.76272 2.77760 2.78004 2.81046 2.86300 2.87409 2.88865 2.97078 3.01573 3.06057 3.10684 3.13453 3.15785 3.18072 3.18508 3.19897 3.21036 3.22743 3.26971 3.27818 3.28968 3.30971 3.31823 3.33616 3.35514 3.38317 3.39003 3.41022 3.41387 3.42599 3.43941 3.45365 3.46500 3.47399 3.48474 3.48706 3.49995 3.51790 3.52685 3.54787 3.55728 3.56765 3.59391 3.62183 3.79661 3.80998 3.81756 3.86263 3.88021 3.92021 3.95231 4.01205 4.01953 4.05052 4.06002 4.07002 4.12540 4.13973 4.16098 4.17287 4.17655 4.18741 4.20461 4.22353 4.25691 4.26973 4.32665 4.34407 4.36289 4.39282 4.39561 4.44056 4.63345 4.64355 4.64716 4.65620 4.66288 4.75688 4.76611 4.81777 4.83564 4.87190 4.88665 4.89175 4.89289 4.92186 5.00849 5.01322 5.02199 5.03258 5.05251 5.14570 5.15683 5.16195 5.16357 5.19138 5.20068 5.21920 5.23552 5.25870 5.27262 5.28010 5.28741 5.29980 5.30610 5.31271 5.33116 5.34466 5.35193 5.36755 5.37208 5.38145 5.39751 5.41275 5.42469 5.43018 5.45274 5.45929 5.47137 5.50996 5.52202 5.54132 5.58637 5.59264 5.59873 5.60361 5.61322 5.62383 5.65432 5.67208 5.68863 5.70137 5.72705 5.74101 5.76470 5.79014 5.81372 5.82042 5.84140 5.88859 5.90601 5.92965 6.93913 6.95454 6.95641 6.97216 6.99261 6.99874 7.01004 7.01749 7.03548 7.05152 7.07950 7.08871 7.09980 7.15900 14.35905 14.35986 14.36441 14.36878 14.37636 14.38091 14.38437 14.38765 14.39259 14.39570 14.40674 14.40882 14.43447 14.44174 14.45480 14.46051 14.46816 14.47165 14.48414 14.50730 14.51117 14.66747 14.67165 14.68121 14.68953 14.69249 14.69607 14.71244 15.06013 15.06451 15.06671 15.07626 15.08066 15.08293 15.08823 50.00502 50.01742 50.02058 50.03343 50.06637 50.07125 50.09702 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 O H H H O H O H H H O H O H H O H H O H H -0.830735 0.439394 0.379249 0.446042 -0.796052 0.293894 -0.721441 0.283918 0.488860 0.427637 -0.874633 0.436659 -0.746290 0.450938 0.322687 -0.722374 0.421080 0.284313 -0.728843 0.322080 0.423616 -0.00000 2.7033 -0.7135 -2.9438 4.0600 -38.6863 -71.7656 -35.3978 -0.8222 -1.5825 5.5639 9.9302 -23.1490 13.2188 -0.8222 -1.5825 5.5639 -2.9614 -3.2529 -23.0644 0.7528 -0.6786 -27.4385 14.8461 -7.1068 -10.3397 0.7024 -518.0372 -752.6647 -275.6251 -12.2209 -48.4117 -15.2717 17.0089 23.9965 39.5840 -289.1721 -206.5589 -183.4363 5.4264 -33.6441 12.0765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805097 RMSD=8.938e-09 Dipole=0.9710684,1.1811453,-0.4618606 Quadrupole=6.2234958,7.2250467,-13.4485425,0.1680745,-9.6468712,-3.6785677 PG=C01 [X(H14O7)] 0 -0.3252217954 -1.3577002589 -1.774829799 0 -0.9936124054 -0.6557621353 -1.6264858127 0 0.5229307865 -0.9183883639 -1.5714702986 0 0.5501164719 -0.1085084639 1.8878020628 0 -0.4780021548 -2.8028955443 0.5722753976 0 -0.0263160766 -3.6464598566 0.44752502 0 -0.5767232838 1.3508831746 1.9626513007 0 -1.4621506238 1.000774784 1.8016518517 0 -0.4532364507 -2.3636993526 -0.3098060386 0 -0.311204326 1.7495685868 1.1077072171 0 1.1709931059 -0.8474636071 1.715543318 0 0.6005228105 -1.5819716667 1.4035663992 0 1.9315062737 0.024977179 -0.7604709734 0 1.7963100488 -0.3097541029 0.1601220146 0 2.8814727483 0.0011468237 -0.9274020117 0 -2.0552222839 0.7930657443 -1.2250299736 0 -1.3002833027 1.3849544691 -1.0257819912 0 -2.4565249031 0.6146619708 -0.3650173454 0 0.2582622595 2.1840284136 -0.5602578581 0 0.5839345357 3.0500818774 -0.8330531032 0 0.9821356944 1.5389368692 -0.7230521524