Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 6Agua-solo CONF31 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.7591,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212897/Gau-24947.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212897/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.9778 0.9775 1.7165 1.8382 1.8462 0.9873 1.7155 1.7882 0.9783 0.9621 0.9773 0.9618 1.8111 0.962 0.9913 1.6796 0.9618 0.9621 0.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 103.197 98.4524 102.3747 92.3517 102.2839 104.3447 98.838 122.5699 109.4337 120.3796 96.0596 106.307 92.2325 102.441 104.2952 102.9078 104.3696 101.9794 104.118 101.3016 104.3677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 9 7 9 1 1 1 15 9 7 9 1 2 3 4 5 8 12 18 2 3 4 5 8 12 18 13 7 17 13 9 15 17 13 7 17 13 9 15 17 4 4 5 1 1 1 9 4 4 5 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.3546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6575 177.1251 168.7017 167.6978 172.6208 175.6047 187.1104 170.3526 181.3905 179.2992 183.8866 183.822 181.4481 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 5 10 12 5 10 12 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 18 -30.3943 73.9928 69.5625 173.9497 31.7103 -72.6095 -71.5874 -175.9072 69.5536 -37.3937 -35.5732 -142.5205 32.0414 169.06 -77.9736 -69.0498 67.9689 -179.0648 -32.5964 68.9305 -167.0517 -65.5248 65.5686 167.0955 -29.6618 -136.6557 70.09 -36.9039 -166.5354 86.4706 82.1795 -25.6151 -172.2735 79.9319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 298.0179003516 18 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= 204 RedAO= T EigKep= 2.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00198 0.00223 0.00296 0.00439 0.00608 0.00816 0.00870 0.01161 0.01332 0.01552 0.01944 0.02078 0.02988 0.03583 0.03966 0.04254 0.04507 0.04944 0.05082 0.05132 0.05280 0.05942 0.06063 0.06332 0.06450 0.06556 0.06924 0.07119 0.07445 0.08141 0.08335 0.08482 0.09456 0.09513 0.12824 0.46351 0.47765 0.48717 0.49118 0.49591 0.50844 0.51978 0.54959 0.55061 0.55108 0.55295 0.55550 -5.84067432e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85154 1.85215 3.32549 3.50170 3.49609 1.86467 3.32021 3.41724 1.85475 1.82356 1.85462 1.82351 3.41382 1.82374 1.86918 3.27903 1.82356 1.82374 1.86636 1.80049 1.77647 1.75975 1.63234 1.90997 1.83589 1.67957 2.11377 1.81487 2.12893 1.83500 1.85486 1.63068 1.90941 1.83533 1.82043 1.83754 1.92701 1.93030 1.82701 1.83857 2.99451 2.99135 3.07098 2.94973 2.94703 3.01518 3.05843 3.30066 2.99094 3.15515 3.21718 3.21558 3.11630 3.08919 -0.51989 1.33061 1.27676 3.12726 0.52152 -1.32693 -1.25991 -3.10837 0.85713 -1.17889 -0.98460 -3.02061 0.56356 2.89437 -1.27311 -1.34542 0.98539 3.10109 -0.56585 1.34250 -2.90738 -0.99903 1.28934 -3.08549 -0.94321 -2.89791 0.78292 -1.17179 3.08571 1.13101 2.09322 0.13124 -2.16809 2.15312 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00022 0.00027 -0.00006 0.00001 -0.00016 0.00005 -0.00000 -0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00018 0.00000 0.00000 0.00001 0.00006 0.00008 0.00011 -0.00030 0.00013 0.00003 0.00046 -0.00021 -0.00011 -0.00015 0.00005 -0.00001 -0.00022 0.00021 0.00001 -0.00013 -0.00000 -0.00012 -0.00003 0.00014 0.00002 -0.00027 0.00025 -0.00007 -0.00002 -0.00016 0.00005 -0.00014 0.00002 0.00039 0.00000 -0.00014 -0.00000 0.00017 0.00006 -0.00006 -0.00008 0.00010 0.00008 -0.00012 -0.00004 -0.00022 -0.00015 0.00052 0.00053 0.00043 0.00044 -0.00018 -0.00013 -0.00017 -0.00017 -0.00012 -0.00016 0.00015 0.00028 0.00010 0.00023 0.00029 0.00043 -0.00002 0.00012 0.00046 0.00060 0.00024 0.00038 -0.00035 -0.00041 -0.00055 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00022 0.00027 -0.00006 0.00001 -0.00016 0.00005 -0.00000 -0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00018 0.00000 0.00000 0.00001 0.00006 0.00008 0.00011 -0.00030 0.00013 0.00003 0.00046 -0.00021 -0.00011 -0.00015 0.00005 -0.00001 -0.00022 0.00021 0.00001 -0.00013 -0.00000 -0.00012 -0.00003 0.00014 0.00002 -0.00027 0.00025 -0.00007 -0.00002 -0.00016 0.00005 -0.00014 0.00002 0.00039 0.00000 -0.00014 -0.00000 0.00017 0.00006 -0.00006 -0.00008 0.00010 0.00008 -0.00012 -0.00004 -0.00022 -0.00015 0.00052 0.00053 0.00043 0.00044 -0.00018 -0.00013 -0.00017 -0.00017 -0.00012 -0.00016 0.00015 0.00028 0.00010 0.00023 0.00029 0.00043 -0.00002 0.00012 0.00046 0.00060 0.00024 0.00038 -0.00035 -0.00041 -0.00055 -0.00062 1.85153 1.85216 3.32527 3.50197 3.49604 1.86468 3.32004 3.41729 1.85475 1.82356 1.85463 1.82352 3.41377 1.82374 1.86916 3.27921 1.82356 1.82374 1.86637 1.80055 1.77654 1.75985 1.63204 1.91010 1.83592 1.68002 2.11356 1.81476 2.12878 1.83505 1.85485 1.63046 1.90962 1.83534 1.82029 1.83754 1.92689 1.93027 1.82714 1.83859 2.99423 2.99160 3.07091 2.94971 2.94686 3.01523 3.05829 3.30068 2.99133 3.15515 3.21704 3.21557 3.11646 3.08925 -0.51996 1.33053 1.27685 3.12734 0.52140 -1.32698 -1.26014 -3.10852 0.85765 -1.17836 -0.98417 -3.02018 0.56339 2.89425 -1.27328 -1.34559 0.98526 3.10092 -0.56570 1.34278 -2.90728 -0.99881 1.28964 -3.08507 -0.94323 -2.89779 0.78337 -1.17119 3.08595 1.13139 2.09287 0.13083 -2.16865 2.15250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.000990 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.867423e-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 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.9798 0.9801 1.7598 1.853 1.8501 0.9867 1.757 1.8083 0.9815 0.965 0.9814 0.965 1.8065 0.9651 0.9891 1.7352 0.965 0.9651 0.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 103.1605 101.7841 100.826 93.5263 109.433 105.1889 96.2322 121.11 103.9842 121.9788 105.1375 106.2755 93.4309 109.4014 105.1569 104.3027 105.2835 110.4095 110.598 104.6798 105.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 15 9 7 9 1 1 1 15 9 7 9 2 3 4 5 8 12 18 2 3 4 5 8 12 13 7 17 13 9 15 17 13 7 17 13 9 15 4 4 5 1 1 1 9 4 4 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3919 175.9543 169.0069 168.8523 172.7571 175.235 189.1141 171.3683 180.7768 184.3308 184.239 178.5506 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 5 10 12 5 10 12 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 -29.7876 76.2384 73.1529 179.1789 29.881 -76.0277 -72.1877 -178.0964 49.1098 -67.5452 -56.4134 -173.0685 32.2898 165.8353 -72.9438 -77.0871 56.4584 177.6793 -32.4209 76.9193 -166.5807 -57.2405 73.874 -176.7858 -54.0417 -166.0381 44.8579 -67.1385 176.7982 64.8019 119.9325 7.5197 -124.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0148175734 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5894,-1.7158,.722;-.7659,-1.6032,-.2331;-.9488,-.8954,1.1136;1.9732,.5015,.2829;-.8778,-.1103,-1.7281;2.3421,-1.5758,-.1887;-1.5869,.787,1.527;-1.3165,1.1467,.6595;-.5847,1.4794,-.9635;-.759,2.311,-1.4145;-2.5384,.6695,1.4501;.3538,1.5255,-.6476;-1.0237,-1.0479,-1.9664;-1.9772,-1.1215,-2.0679;1.8711,1.4601,.0697;1.7078,1.8779,.9208;2.0567,-1.1748,.638;1.0988,-1.4064,.7049; 0.000000 0.977784 0.000000 0.977518 1.532326 0.000000 3.417009 3.492602 3.343491 0.000000 2.943453 2.115719 2.949045 3.542093 0.000000 3.072920 3.108424 3.603990 2.161838 3.858087 0.000000 2.811916 3.079732 1.846213 3.781932 3.450154 4.895212 0.000000 2.954051 2.943059 2.124053 3.373413 2.733698 4.638589 0.977258 0.000000 3.612514 3.173106 3.175929 3.008753 1.788232 4.301228 2.772368 1.811114 0.000000 4.561647 4.088589 4.087584 3.690617 2.444427 5.121199 3.414682 2.442884 0.961961 0.000000 3.165182 3.337684 2.255903 4.663100 3.669746 5.616598 0.961787 1.531603 3.209073 3.750529 0.000000 3.643019 3.348752 3.264870 2.129974 2.315197 3.712363 3.006743 2.154513 0.991330 1.563210 3.673962 0.000000 2.803968 1.838243 3.084682 4.054725 0.978276 3.842800 3.985892 3.434652 2.754182 3.414156 4.112944 3.202913 0.000000 3.172198 2.250746 3.351247 4.875011 1.531869 4.732237 4.088714 3.608261 3.150123 3.700350 3.987366 3.802261 0.961753 0.000000 4.070146 4.053296 3.819663 0.987317 3.640729 3.083026 3.812404 3.256838 2.664411 3.137659 4.687665 1.679618 4.337669 5.103291 0.000000 4.269845 4.423653 3.845230 1.540088 4.201806 3.682569 3.523138 3.122410 2.994173 3.424435 4.446394 2.101791 4.935280 5.613202 0.962082 0.000000 2.702166 2.984825 3.055667 1.715462 3.916923 0.962079 4.232559 4.094881 4.072611 4.928640 5.017544 3.441482 4.035729 4.857639 2.701806 3.085548 0.000000 1.716458 2.096586 2.149631 2.140693 3.392087 1.540403 3.563716 3.514872 3.734395 4.665053 4.253745 3.313666 3.430613 4.151075 3.035908 3.347293 0.987739 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.4619,-1.6928,.8509;-.8706,-1.5528,-.0263;-.665,-.8635,1.3267;2.017,.4027,-.2168;-1.2819,-.027,-1.4331;2.1422,-1.6806,-.7805;-1.086,.84,1.9006;-1.0279,1.2029,.995;-.7191,1.5308,-.7592;-.9586,2.3788,-1.1451;-2.0303,.7715,2.0696;.2701,1.524,-.6944;-1.5334,-.9513,-1.6319;-2.4837,-.9754,-1.4859;1.9148,1.3692,-.3907;1.997,1.7778,.4765;2.0995,-1.2823,.0942;1.1798,-1.4674,.4032; 1.5506742 1.3855502 1.2186726 -19.12714 -19.12359 -19.12321 -19.12276 -19.12140 -19.11370 -1.02956 -1.01739 -1.01523 -1.01278 -0.99951 -0.99401 -0.54490 -0.53228 -0.53036 -0.52900 -0.52645 -0.52068 -0.43295 -0.42255 -0.40386 -0.40236 -0.39572 -0.37731 -0.33001 -0.32447 -0.32302 -0.32095 -0.31989 -0.31506 0.00902 0.05071 0.05531 0.06301 0.08807 0.10277 0.11892 0.12093 0.12407 0.14866 0.15163 0.15470 0.16279 0.17498 0.17825 0.18433 0.19445 0.20209 0.21152 0.22066 0.23199 0.24403 0.24655 0.25124 0.26100 0.27028 0.28220 0.28389 0.29377 0.30175 0.35003 0.38794 0.39765 0.43645 0.44473 0.46987 0.50424 0.51527 0.52861 0.53516 0.54145 0.55359 0.59457 0.60187 0.62522 0.64162 0.65542 0.66424 0.91254 0.92516 0.94521 0.96444 0.98535 0.99184 1.01682 1.02370 1.03506 1.04210 1.05923 1.07292 1.08311 1.08598 1.09370 1.09979 1.11851 1.12752 1.20714 1.21280 1.24554 1.25721 1.28211 1.29942 1.30869 1.33842 1.34726 1.35926 1.38988 1.39827 1.42707 1.44092 1.44670 1.47961 1.49573 1.53916 1.57797 1.60475 1.62325 1.63382 1.65198 1.66623 1.70730 1.72753 1.73072 1.76028 1.81830 1.84833 2.01762 2.02951 2.03319 2.03511 2.06886 2.25842 2.29272 2.32642 2.33118 2.34214 2.41112 2.45580 2.56966 2.61328 2.62064 2.63584 2.64268 2.68461 2.72255 2.74331 2.75385 2.78066 2.81719 2.84088 3.06606 3.07335 3.09673 3.10374 3.11187 3.11903 3.12417 3.14364 3.15118 3.17705 3.18192 3.18928 3.29968 3.31582 3.32662 3.32751 3.34618 3.37715 3.65950 3.68601 3.70764 3.72476 3.75367 3.79165 3.89897 3.90347 3.91323 3.93035 3.94298 3.95469 4.99608 5.00470 5.01271 5.03798 5.04772 5.05124 5.37070 5.38226 5.40700 5.41221 5.45327 5.49909 5.65395 5.66401 5.67256 5.67979 5.68718 5.75641 49.86979 49.88767 49.89699 49.92117 49.93820 49.97589 1-A. -4.5981 4.4344 -1.5612 6.5760 -34.6292 -41.0366 -47.6010 -3.5923 -1.0058 2.6262 6.4597 0.0523 -6.5121 -3.5923 -1.0058 2.6262 -58.0454 36.1929 -0.5132 -3.8565 3.4022 1.5564 -2.1635 6.9071 -16.5364 15.3475 -519.3974 -441.9224 -405.4659 8.2215 -3.2274 -27.3853 6.6068 -21.5667 -25.5770 -166.3401 -119.5335 -147.7921 45.3714 13.9680 -19.0113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; 0.000000 0.979794 0.000000 0.980113 1.535547 0.000000 3.547619 3.550440 3.556846 0.000000 2.970185 2.148183 2.954568 3.549622 0.000000 3.184850 3.410746 3.714077 2.282789 4.454591 0.000000 2.815733 3.085682 1.850052 4.005077 3.409276 4.985882 0.000000 2.971013 2.959641 2.146912 3.557283 2.691246 4.856382 0.981422 0.000000 3.672321 3.237934 3.234731 3.075267 1.808325 4.772309 2.774271 1.806516 0.000000 4.621027 4.148496 4.148287 3.759824 2.450475 5.625246 3.432935 2.457954 0.965079 0.000000 3.286574 3.472010 2.354093 4.908019 3.709569 5.818122 0.964962 1.546154 3.238057 3.764940 0.000000 3.728802 3.392961 3.397100 2.197839 2.261170 4.131248 3.141635 2.274886 0.989126 1.563587 3.814249 0.000000 2.817844 1.853021 3.083619 3.995444 0.981491 4.400109 3.964005 3.411682 2.776402 3.424794 4.206264 3.127101 0.000000 3.286606 2.356451 3.466948 4.899199 1.545896 5.289434 4.204470 3.710619 3.239710 3.757120 4.226519 3.801293 0.964984 0.000000 4.212239 4.070720 4.101068 0.986740 3.524874 3.216775 4.210034 3.583547 2.719082 3.192933 5.067013 1.735186 4.136274 5.001672 0.000000 4.804442 4.797384 4.564790 1.551475 4.318610 3.735703 4.396738 3.848546 3.208698 3.558039 5.283198 2.260577 4.998225 5.825553 0.965082 0.000000 2.744420 3.093905 3.054575 1.756977 4.105971 0.964987 4.135406 4.049449 4.157569 5.026351 5.009323 3.530855 4.218037 5.081328 2.742085 3.161732 0.000000 1.759776 2.181986 2.169183 2.223033 3.526151 1.552726 3.522981 3.509008 3.816802 4.754749 4.312172 3.405959 3.550121 4.334613 3.119627 3.648695 0.987636 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5364,-1.9254,.0374;-.8435,-1.4154,-.7408;-.8433,-1.3838,.7945;2.0776,.4722,-.0269;-1.2115,.61,-1.3546;2.5574,-1.6643,-.672;-1.344,-.0598,1.9856;-1.2027,.6623,1.3361;-.7235,1.7415,-.0311;-.9698,2.6743,-.0564;-2.2988,-.0944,2.1214;.2651,1.7152,-.0466;-1.3561,-.1344,-1.9777;-2.3119,-.1754,-2.1043;1.9787,1.4502,-.113;2.4068,1.819,.6694;2.13,-1.2792,.1027;1.1855,-1.5626,.0481; 1.5200707 1.3247322 1.1682769 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.80904132e+00 1.74460932e+00 -6.14239267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000295054 -0.002399976 0.001824489 -0.000402121 -0.000202892 -0.002533487 -0.000950997 0.001769626 0.001342935 0.000478571 -0.001452871 0.000459665 0.000724347 0.003472702 0.001074975 0.001981725 -0.001936369 -0.002548943 0.001555196 -0.000873638 0.002661587 0.001154128 0.001181808 -0.003297834 -0.001121341 -0.001702586 0.000488292 -0.000747970 0.002485643 -0.001618082 -0.003791979 -0.000157612 0.000827530 0.000485645 0.000152535 -0.000288768 0.002129337 -0.002526944 -0.000284382 -0.003514201 -0.001151193 -0.001292944 0.001380208 0.000897932 -0.002245560 0.000327087 0.002402874 0.003163259 0.001481208 0.000806699 0.002019139 -0.001463898 -0.000765738 0.000248130 0.003791979 0.001747242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877826378302 -458.877827472912 -0.000001094610 -458.877827469284 0.000000003627 -458.877827488980 -0.000000019696 -458.877827489146 -0.000000000166 -458.877827489168 -0.000000000021 -458.877827489 6 4.572913799354e+02 -1.672306546410e+03 4.626659524428e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6019.300S Fri Sep 30 02:42:34 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.749382 0.371837 0.372548 0.433210 0.399002 0.310051 -0.714361 0.401078 -0.777348 0.346753 0.315797 0.434815 -0.706602 0.311331 -0.731087 0.306013 -0.752496 0.428840 0.00000 -19.12982 -19.12376 -19.12317 -19.12315 -19.12211 -19.11340 -1.02680 -1.01509 -1.01305 -1.01019 -0.99986 -0.99285 -0.54514 -0.53209 -0.53170 -0.52830 -0.52734 -0.51800 -0.43137 -0.42278 -0.40085 -0.40032 -0.39220 -0.37414 -0.33142 -0.32378 -0.32366 -0.32040 -0.31986 -0.31564 0.00944 0.04881 0.05667 0.06081 0.08787 0.10284 0.11686 0.12186 0.12270 0.14508 0.14854 0.15739 0.16136 0.16702 0.17283 0.18175 0.19053 0.19935 0.21158 0.22028 0.23729 0.24090 0.24908 0.25833 0.27217 0.27450 0.27829 0.28370 0.28773 0.29170 0.33592 0.35402 0.36350 0.41792 0.44115 0.45932 0.49743 0.51235 0.51842 0.52375 0.54253 0.55644 0.58299 0.60134 0.62112 0.62754 0.63352 0.65105 0.90854 0.93969 0.95559 0.97860 0.99521 1.00065 1.00971 1.02458 1.03616 1.03841 1.04944 1.06779 1.07820 1.08559 1.08844 1.09510 1.09901 1.12208 1.21356 1.22711 1.24201 1.25508 1.29187 1.29645 1.30891 1.32258 1.33469 1.35107 1.37076 1.38660 1.39139 1.40704 1.42250 1.45967 1.48181 1.54832 1.57601 1.59804 1.60323 1.61831 1.65320 1.65979 1.69331 1.70980 1.73770 1.76196 1.81291 1.85113 2.01690 2.02546 2.02937 2.03436 2.05758 2.23176 2.28363 2.29737 2.30823 2.31267 2.37133 2.42587 2.56309 2.57284 2.57828 2.59293 2.60183 2.67456 2.69507 2.71473 2.75441 2.77002 2.77177 2.81964 3.06349 3.07570 3.08681 3.09309 3.09975 3.11698 3.12909 3.13636 3.15345 3.16223 3.17066 3.17698 3.29215 3.30801 3.31671 3.32730 3.33198 3.36805 3.67116 3.69164 3.70357 3.71298 3.73225 3.76600 3.89354 3.90274 3.90610 3.91275 3.93225 3.93669 4.98952 4.99333 5.00445 5.02773 5.03349 5.03444 5.35347 5.37353 5.39721 5.40559 5.44548 5.48944 5.64263 5.65243 5.65856 5.67513 5.67984 5.72532 49.86311 49.87736 49.88671 49.90920 49.92971 49.95509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.741675 0.373066 0.371768 0.422802 0.400286 0.319099 -0.725156 0.401979 -0.753762 0.344206 0.319452 0.428279 -0.724509 0.319206 -0.739236 0.317217 -0.754313 0.421290 0.00000 -1.26355778e+00 1.97390504e+00 -3.68112643e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2116 5.0172 -0.0936 5.9578 -26.3642 -39.0865 -47.7261 -4.2535 -0.2621 6.4622 11.3614 -1.3609 -10.0005 -4.2535 -0.2621 6.4622 -32.6840 51.0007 0.2447 1.4417 3.7708 -1.4714 -6.7717 -0.5240 0.0005 16.7763 -459.9750 -440.3196 -434.2930 -3.2104 -5.4026 -44.3186 23.5644 -1.2760 5.0913 -156.2504 -98.8811 -135.6472 44.2615 2.9464 3.0301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778275 9.069E-9 1.26E-5 7.7463548,1.1695244,-8.9158792,-2.9592426,4.1144879,0.9113271 C01 [X(H12O6)] -1.1753598 1.7792073 -0.9732344 0.000000125 -0.000001238 0.000007590 -0.000005898 -0.000003416 -0.000010631 -0.000020916 0.000006233 0.000004828 0.000025395 0.000001938 0.000002502 -0.000010791 -0.000008009 -0.000001022 -0.000001482 -0.000000748 0.000006744 0.000008782 -0.000006081 0.000012872 0.000005535 -0.000009767 -0.000030724 0.000011441 0.000033090 -0.000033764 0.000009209 -0.000004870 -0.000003005 -0.000006016 0.000002245 -0.000013993 -0.000004700 0.000002514 0.000005915 0.000017214 0.000009680 0.000020186 0.000000648 -0.000004751 0.000010864 -0.000030550 -0.000012832 0.000020434 0.000010793 -0.000005287 -0.000004233 -0.000011607 0.000005383 0.000005846 0.000002817 -0.000004085 -0.000000407 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 6Agua-solo CONF31 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; Optimization 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.9798 0.9801 1.7598 1.853 1.8501 0.9867 1.757 1.8083 0.9815 0.965 0.9814 0.965 1.8065 0.9651 0.9891 1.7352 0.965 0.9651 0.9876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 103.1605 101.7841 100.826 93.5263 109.433 105.1889 96.2322 121.11 103.9842 121.9788 105.1375 106.2755 93.4309 109.4014 105.1569 104.3027 105.2835 110.4095 110.598 104.6798 105.3425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 15 9 7 9 1 1 1 15 9 7 9 1 2 3 4 5 8 12 18 2 3 4 5 8 12 18 13 7 17 13 9 15 17 13 7 17 13 9 15 17 4 4 5 1 1 1 9 4 4 5 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3919 175.9543 169.0069 168.8523 172.7571 175.235 189.1141 171.3683 180.7768 184.3308 184.239 178.5506 176.9973 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 2 2 18 18 3 3 18 18 2 2 3 3 3 3 3 11 11 11 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 11 8 11 5 14 5 14 4 6 4 6 5 10 12 5 10 12 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 18 -29.7876 76.2384 73.1529 179.1789 29.881 -76.0277 -72.1877 -178.0964 49.1098 -67.5452 -56.4134 -173.0685 32.2898 165.8353 -72.9438 -77.0871 56.4584 177.6793 -32.4209 76.9193 -166.5807 -57.2405 73.874 -176.7858 -54.0417 -166.0381 44.8579 -67.1385 176.7982 64.8019 119.9325 7.5197 -124.2227 123.3646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00081 0.00108 0.00144 0.00179 0.00234 0.00360 0.00364 0.00407 0.00589 0.00643 0.00674 0.00716 0.00923 0.01019 0.01065 0.01119 0.01156 0.01245 0.01278 0.01402 0.01569 0.01598 0.01760 0.01811 0.01873 0.01955 0.01970 0.02042 0.02157 0.04350 0.05547 0.05775 0.05926 0.06452 0.06530 0.42014 0.43092 0.43689 0.43850 0.44882 0.45378 0.46707 0.52623 0.52675 0.52699 0.52705 0.52709 Angle between quadratic step and forces= 51.12 degrees. 1 2 3 0.00258470 0.00000375 0.00000000 0.00000312 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.85154 1.85215 3.32549 3.50170 3.49609 1.86467 3.32021 3.41724 1.85475 1.82356 1.85462 1.82351 3.41382 1.82374 1.86918 3.27903 1.82356 1.82374 1.86636 1.80049 1.77647 1.75975 1.63234 1.90997 1.83589 1.67957 2.11377 1.81487 2.12893 1.83500 1.85486 1.63068 1.90941 1.83533 1.82043 1.83754 1.92701 1.93030 1.82701 1.83857 2.99451 2.99135 3.07098 2.94973 2.94703 3.01518 3.05843 3.30066 2.99094 3.15515 3.21718 3.21558 3.11630 3.08919 -0.51989 1.33061 1.27676 3.12726 0.52152 -1.32693 -1.25991 -3.10837 0.85713 -1.17889 -0.98460 -3.02061 0.56356 2.89437 -1.27311 -1.34542 0.98539 3.10109 -0.56585 1.34250 -2.90738 -0.99903 1.28934 -3.08549 -0.94321 -2.89791 0.78292 -1.17179 3.08571 1.13101 2.09322 0.13124 -2.16809 2.15312 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00003 -0.00104 -0.00085 -0.00001 -0.00029 0.00020 -0.00005 0.00000 0.00002 0.00002 0.00027 -0.00003 -0.00001 -0.00053 0.00001 -0.00002 0.00000 -0.00050 -0.00013 0.00031 0.00139 -0.00137 -0.00015 -0.00427 0.00223 0.00080 0.00183 -0.00125 0.00017 0.00213 -0.00298 -0.00010 0.00225 0.00012 0.00201 -0.00016 0.00015 0.00003 0.00051 -0.00024 -0.00063 0.00069 0.00185 -0.00007 -0.00005 0.00186 -0.00156 0.00009 0.00025 0.00024 -0.00064 -0.00033 -0.00070 -0.00066 -0.00102 -0.00097 0.00134 0.00108 0.00123 0.00097 0.00027 0.00031 0.00075 0.00079 0.00163 0.00197 0.00186 0.00218 0.00252 0.00241 -0.00175 -0.00401 -0.00179 -0.00406 -0.00386 -0.00613 0.00279 0.00060 -0.00184 -0.00404 -0.00022 -0.00242 -0.00028 -0.00024 0.00295 0.00299 0.00007 0.00006 0.00003 -0.00104 -0.00085 -0.00001 -0.00029 0.00020 -0.00005 0.00000 0.00002 0.00002 0.00027 -0.00003 -0.00001 -0.00053 0.00001 -0.00002 0.00000 -0.00050 -0.00013 0.00031 0.00139 -0.00137 -0.00015 -0.00427 0.00223 0.00080 0.00183 -0.00125 0.00017 0.00213 -0.00298 -0.00009 0.00225 0.00012 0.00201 -0.00016 0.00015 0.00003 0.00051 -0.00024 -0.00063 0.00069 0.00185 -0.00007 -0.00005 0.00186 -0.00156 0.00009 0.00025 0.00024 -0.00064 -0.00033 -0.00070 -0.00066 -0.00102 -0.00097 0.00134 0.00108 0.00123 0.00097 0.00027 0.00031 0.00075 0.00079 0.00163 0.00197 0.00186 0.00218 0.00252 0.00241 -0.00175 -0.00401 -0.00179 -0.00406 -0.00387 -0.00613 0.00280 0.00059 -0.00184 -0.00404 -0.00022 -0.00242 -0.00028 -0.00024 0.00295 0.00299 1.85161 1.85220 3.32553 3.50066 3.49524 1.86466 3.31992 3.41744 1.85470 1.82356 1.85464 1.82353 3.41409 1.82371 1.86916 3.27850 1.82357 1.82372 1.86636 1.79999 1.77633 1.76005 1.63373 1.90859 1.83574 1.67530 2.11600 1.81567 2.13076 1.83375 1.85503 1.63281 1.90643 1.83524 1.82268 1.83766 1.92901 1.93014 1.82716 1.83860 2.99502 2.99112 3.07035 2.95042 2.94887 3.01511 3.05838 3.30253 2.98938 3.15524 3.21743 3.21582 3.11566 3.08885 -0.52060 1.32995 1.27574 3.12629 0.52286 -1.32585 -1.25869 -3.10740 0.85740 -1.17858 -0.98385 -3.01983 0.56520 2.89634 -1.27125 -1.34324 0.98791 3.10350 -0.56760 1.33848 -2.90917 -1.00309 1.28548 -3.09163 -0.94041 -2.89732 0.78108 -1.17583 3.08549 1.12858 2.09293 0.13100 -2.16514 2.15611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.012128 0.002585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.910672e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4774913191 18 18 18 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) -0.0140524310 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979794 0.000000 0.980113 1.535547 0.000000 3.547619 3.550440 3.556846 0.000000 2.970185 2.148183 2.954568 3.549622 0.000000 3.184850 3.410746 3.714077 2.282789 4.454591 0.000000 2.815733 3.085682 1.850052 4.005077 3.409276 4.985882 0.000000 2.971013 2.959641 2.146912 3.557283 2.691246 4.856382 0.981422 0.000000 3.672321 3.237934 3.234731 3.075267 1.808325 4.772309 2.774271 1.806516 0.000000 4.621027 4.148496 4.148287 3.759824 2.450475 5.625246 3.432935 2.457954 0.965079 0.000000 3.286574 3.472010 2.354093 4.908019 3.709569 5.818122 0.964962 1.546154 3.238057 3.764940 0.000000 3.728802 3.392961 3.397100 2.197839 2.261170 4.131248 3.141635 2.274886 0.989126 1.563587 3.814249 0.000000 2.817844 1.853021 3.083619 3.995444 0.981491 4.400109 3.964005 3.411682 2.776402 3.424794 4.206264 3.127101 0.000000 3.286606 2.356451 3.466948 4.899199 1.545896 5.289434 4.204470 3.710619 3.239710 3.757120 4.226519 3.801293 0.964984 0.000000 4.212239 4.070720 4.101068 0.986740 3.524874 3.216775 4.210034 3.583547 2.719082 3.192933 5.067013 1.735186 4.136274 5.001672 0.000000 4.804442 4.797384 4.564790 1.551475 4.318610 3.735703 4.396738 3.848546 3.208698 3.558039 5.283198 2.260577 4.998225 5.825553 0.965082 0.000000 2.744420 3.093905 3.054575 1.756977 4.105971 0.964987 4.135406 4.049449 4.157569 5.026351 5.009323 3.530855 4.218037 5.081328 2.742085 3.161732 0.000000 1.759776 2.181986 2.169183 2.223033 3.526151 1.552726 3.522981 3.509008 3.816802 4.754749 4.312172 3.405959 3.550121 4.334613 3.119627 3.648695 0.987636 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5364,-1.9254,.0374;-.8435,-1.4154,-.7408;-.8433,-1.3838,.7945;2.0776,.4722,-.0269;-1.2115,.61,-1.3546;2.5574,-1.6643,-.672;-1.344,-.0598,1.9856;-1.2027,.6623,1.3361;-.7235,1.7415,-.0311;-.9698,2.6743,-.0564;-2.2988,-.0944,2.1214;.2651,1.7152,-.0466;-1.3561,-.1344,-1.9777;-2.3119,-.1754,-2.1043;1.9787,1.4502,-.113;2.4068,1.819,.6694;2.13,-1.2792,.1027;1.1855,-1.5626,.0481; 1.5200707 1.3247322 1.1682769 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827489177 -458.877827489 1 4.572913817006e+02 -1.672306554517e+03 4.626659587850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.60D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.36D-01 1.73D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.01D-02 1.71D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.73D-05 9.07D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.79D-08 2.59D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.67D-11 9.18D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.93D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.393 0.062 65.138 -0.205 0.379 62.587 61.050 -0.072 60.368 -0.126 0.820 58.113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1447.500S Fri Sep 30 02:45:52 2022 -19.12982 -19.12376 -19.12317 -19.12315 -19.12211 -19.11340 -1.02680 -1.01509 -1.01305 -1.01019 -0.99986 -0.99285 -0.54514 -0.53209 -0.53170 -0.52830 -0.52734 -0.51800 -0.43137 -0.42278 -0.40085 -0.40032 -0.39220 -0.37414 -0.33142 -0.32378 -0.32366 -0.32040 -0.31986 -0.31564 0.00944 0.04881 0.05667 0.06081 0.08787 0.10284 0.11686 0.12186 0.12270 0.14508 0.14854 0.15739 0.16136 0.16702 0.17283 0.18175 0.19053 0.19935 0.21158 0.22028 0.23729 0.24090 0.24908 0.25833 0.27217 0.27450 0.27829 0.28370 0.28773 0.29170 0.33592 0.35402 0.36350 0.41792 0.44115 0.45932 0.49743 0.51235 0.51842 0.52375 0.54253 0.55644 0.58299 0.60134 0.62112 0.62754 0.63352 0.65105 0.90854 0.93969 0.95559 0.97860 0.99521 1.00065 1.00971 1.02458 1.03616 1.03841 1.04944 1.06779 1.07820 1.08559 1.08844 1.09510 1.09901 1.12208 1.21356 1.22711 1.24201 1.25508 1.29187 1.29645 1.30891 1.32258 1.33469 1.35107 1.37076 1.38660 1.39139 1.40704 1.42250 1.45967 1.48181 1.54832 1.57601 1.59804 1.60323 1.61831 1.65320 1.65979 1.69331 1.70980 1.73770 1.76196 1.81291 1.85113 2.01690 2.02546 2.02937 2.03436 2.05758 2.23176 2.28363 2.29737 2.30823 2.31267 2.37133 2.42587 2.56309 2.57284 2.57828 2.59293 2.60183 2.67456 2.69507 2.71473 2.75441 2.77002 2.77177 2.81964 3.06349 3.07570 3.08681 3.09309 3.09975 3.11698 3.12909 3.13636 3.15345 3.16223 3.17066 3.17698 3.29215 3.30801 3.31671 3.32730 3.33198 3.36805 3.67116 3.69164 3.70357 3.71298 3.73225 3.76600 3.89354 3.90274 3.90610 3.91275 3.93225 3.93669 4.98952 4.99333 5.00445 5.02773 5.03349 5.03444 5.35347 5.37353 5.39721 5.40559 5.44548 5.48944 5.64263 5.65243 5.65856 5.67513 5.67984 5.72532 49.86311 49.87736 49.88671 49.90920 49.92971 49.95509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.741675 0.373066 0.371768 0.422802 0.400286 0.319099 -0.725156 0.401979 -0.753762 0.344206 0.319452 0.428279 -0.724509 0.319206 -0.739236 0.317217 -0.754313 0.421290 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.003160 -0.003725 0.018722 -0.005017 0.000783 -0.013923 -0.00000 -1.26355782e+00 1.97390502e+00 -3.68112349e-02 6.53933611e+01 6.22304661e-02 6.51382810e+01 -2.04726436e-01 3.78579114e-01 6.25872531e+01 -12.0377 -4.4623 -0.0006 0.0001 0.0003 12.7033 37.1698 47.4458 48.2548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0706 47.4162 48.1685 61.8947 87.5506 181.0299 190.0844 193.9782 195.8451 220.3368 241.0879 245.0296 250.2376 260.2939 267.2492 268.5364 285.1219 385.0020 401.0308 431.9794 449.2040 494.2629 505.9289 638.6581 683.7973 730.5757 752.2374 775.1069 799.1065 850.2449 1605.2815 1614.3983 1620.4295 1624.5190 1631.2889 1666.1601 3280.3713 3320.2357 3380.4047 3445.0126 3474.6958 3510.3734 3521.7181 3826.9521 3829.1641 3829.9833 3830.7397 3831.6988 4.9879 5.9676 4.9893 7.3162 7.1054 5.1536 5.3777 2.9490 5.3516 6.0564 1.1521 2.4864 1.7282 1.1496 1.7320 1.7116 1.2113 1.0550 1.0434 1.0954 1.0615 1.0420 1.1102 1.0464 1.0531 1.0448 1.0302 1.0467 1.0413 1.0390 1.0769 1.0749 1.0732 1.0714 1.0684 1.0713 1.0665 1.0659 1.0651 1.0666 1.0572 1.0545 1.0818 1.0664 1.0666 1.0669 1.0675 1.0680 0.0040 0.0079 0.0068 0.0165 0.0321 0.0995 0.1145 0.0654 0.1209 0.1732 0.0395 0.0880 0.0638 0.0459 0.0729 0.0727 0.0580 0.0921 0.0989 0.1204 0.1262 0.1500 0.1674 0.2515 0.2901 0.3285 0.3435 0.3705 0.3918 0.4426 1.6350 1.6505 1.6603 1.6660 1.6751 1.7523 6.7615 6.9232 7.1707 7.4581 7.5204 7.6559 7.9049 9.2021 9.2143 9.2204 9.2293 9.2389 6.0440 12.8066 1.5624 1.8752 1.0109 8.9734 4.0025 13.3970 63.2682 85.6142 154.7693 110.3648 54.2090 248.2259 88.1564 116.0247 175.5410 73.2299 85.6144 254.2204 29.9625 5.0906 273.6590 126.9927 301.5380 536.0298 64.7866 380.9935 233.2349 77.3552 83.9457 243.2412 25.2454 261.3596 14.6959 125.0608 542.6895 2472.0207 1042.3786 266.9813 1317.2053 91.5587 1452.3750 107.2857 167.1091 107.7953 27.3945 225.2084 -0.02 0.00 0.09 -0.05 -0.06 0.06 0.03 0.07 0.06 -0.01 0.01 0.12 0.01 -0.09 -0.07 -0.15 0.12 -0.43 0.07 0.12 0.01 0.01 0.09 -0.05 -0.01 -0.01 -0.14 -0.02 -0.01 -0.21 0.08 0.11 0.07 -0.01 0.00 0.01 -0.02 -0.13 -0.02 -0.02 -0.10 -0.01 0.01 0.04 0.35 -0.17 -0.17 0.55 -0.01 -0.02 -0.28 -0.02 -0.01 -0.15 -0.02 -0.00 0.16 0.05 -0.00 0.14 -0.06 0.01 0.14 -0.02 -0.00 -0.20 0.17 -0.01 0.07 -0.18 -0.01 -0.36 -0.26 0.02 0.08 -0.14 0.01 0.09 -0.01 0.01 0.14 -0.02 0.00 0.12 -0.29 0.01 -0.12 -0.02 0.01 0.08 0.34 -0.02 0.05 0.38 -0.01 -0.23 -0.03 0.00 -0.14 0.09 -0.04 -0.19 -0.01 -0.01 -0.26 -0.02 -0.01 -0.06 -0.11 0.00 -0.03 -0.03 0.05 -0.03 -0.02 0.04 -0.01 -0.16 -0.04 0.01 0.06 0.04 -0.10 -0.07 -0.03 0.07 0.30 0.01 0.12 0.10 0.03 0.09 -0.16 0.03 -0.01 -0.15 0.03 0.00 0.35 0.03 0.45 -0.15 0.02 -0.01 0.24 0.03 -0.13 0.28 0.02 -0.41 -0.17 -0.04 -0.01 -0.16 -0.01 -0.03 -0.10 -0.04 0.05 -0.10 -0.05 0.02 0.23 0.20 0.00 0.19 0.18 0.00 0.19 0.18 0.00 -0.04 -0.23 0.01 -0.15 0.11 -0.03 0.22 -0.17 -0.09 -0.07 0.11 0.01 -0.16 0.12 0.02 -0.18 0.11 -0.01 -0.00 0.15 -0.02 -0.07 -0.05 -0.04 -0.18 -0.08 0.01 -0.06 0.09 -0.02 -0.06 -0.07 0.03 -0.22 -0.25 0.03 -0.19 -0.18 -0.03 0.30 -0.24 -0.01 0.26 -0.12 -0.01 0.01 -0.27 0.01 0.07 -0.22 0.02 0.07 -0.19 -0.01 -0.14 -0.03 0.00 0.02 0.06 0.21 -0.01 0.01 -0.01 0.09 -0.02 -0.30 0.02 0.06 -0.22 -0.04 0.36 -0.01 0.03 0.38 -0.03 0.10 -0.05 -0.23 -0.04 0.27 -0.00 0.08 -0.02 0.29 0.08 -0.05 0.24 -0.10 -0.02 0.02 -0.03 -0.05 -0.01 -0.04 -0.04 -0.01 -0.01 -0.14 0.00 -0.02 -0.05 0.34 0.01 -0.26 0.21 -0.02 0.18 0.20 0.01 0.02 -0.00 -0.08 0.00 -0.15 -0.09 0.01 -0.09 0.08 -0.06 -0.22 0.09 0.00 -0.16 -0.00 -0.01 0.12 -0.02 -0.01 0.50 0.08 -0.08 -0.22 -0.00 0.01 0.09 -0.09 0.11 -0.26 -0.09 0.17 -0.27 -0.01 0.02 0.00 0.05 0.03 -0.04 0.04 -0.01 -0.01 0.04 -0.01 0.15 0.14 0.25 -0.01 0.06 0.19 -0.03 0.07 0.23 -0.02 -0.15 -0.19 -0.00 0.02 -0.05 0.04 -0.21 0.12 0.02 0.07 0.01 -0.18 0.13 0.03 -0.16 0.10 -0.12 0.09 0.13 -0.11 0.33 0.06 -0.02 -0.29 0.12 -0.16 0.07 0.04 -0.10 0.09 0.03 -0.17 0.13 -0.13 -0.17 0.01 -0.09 -0.19 0.00 -0.22 0.15 -0.01 -0.25 0.16 -0.01 0.03 0.01 0.13 0.04 0.02 0.13 -0.00 -0.00 0.13 -0.05 -0.05 -0.01 0.17 0.13 0.13 -0.08 0.05 -0.04 -0.00 -0.14 0.01 -0.09 -0.10 0.06 0.04 -0.06 -0.19 0.04 -0.08 -0.72 0.01 -0.18 0.10 0.05 -0.08 -0.13 0.03 0.19 0.06 0.01 0.25 0.22 -0.05 -0.04 -0.00 -0.15 -0.05 0.05 -0.03 0.05 -0.01 -0.03 0.03 0.07 -0.05 -0.24 -0.07 0.01 -0.19 -0.06 0.03 -0.18 -0.09 -0.09 -0.01 0.03 0.13 0.03 0.16 0.19 0.16 0.00 0.00 0.27 -0.02 0.17 0.11 -0.17 0.11 -0.23 0.05 0.02 -0.26 0.13 -0.02 0.36 -0.20 0.13 -0.17 0.03 0.01 0.15 0.04 -0.00 0.23 0.14 -0.22 -0.02 0.01 -0.20 0.06 -0.04 0.10 0.07 -0.00 0.16 -0.06 -0.05 0.14 -0.18 -0.00 0.09 -0.23 -0.00 0.10 -0.20 -0.01 -0.10 -0.28 -0.01 -0.03 -0.04 -0.20 0.05 0.24 0.06 -0.07 0.01 0.21 -0.02 -0.01 0.21 0.08 0.21 0.01 0.32 0.27 -0.04 -0.09 -0.06 0.04 0.08 -0.02 0.01 -0.07 -0.02 -0.21 -0.08 -0.04 -0.10 -0.02 -0.25 0.01 0.02 -0.30 0.02 -0.09 0.26 -0.02 -0.03 0.06 -0.03 -0.03 0.01 -0.00 0.09 0.01 -0.04 -0.15 -0.00 -0.04 0.00 -0.01 0.04 0.10 -0.05 -0.02 -0.07 0.13 -0.12 -0.02 -0.02 -0.05 -0.11 0.03 -0.00 0.02 0.01 0.04 0.03 0.01 -0.14 0.06 0.38 0.60 0.02 0.00 0.06 0.01 -0.01 -0.04 -0.05 -0.29 0.49 -0.02 -0.01 0.00 0.13 0.05 -0.11 0.03 0.01 -0.00 0.02 0.03 0.06 0.16 -0.06 0.00 0.24 -0.05 -0.01 0.13 -0.05 -0.02 -0.04 0.06 -0.07 0.08 0.02 0.01 -0.11 -0.28 0.11 0.00 0.08 0.03 0.01 0.03 -0.02 -0.08 -0.03 0.01 -0.20 -0.07 0.01 -0.02 -0.07 -0.18 -0.08 0.08 0.01 0.02 0.09 -0.06 -0.06 -0.36 0.65 0.06 0.07 -0.01 0.03 -0.04 0.06 -0.16 -0.09 -0.01 -0.16 -0.12 0.01 0.07 -0.03 0.00 -0.01 -0.08 0.00 -0.03 -0.08 -0.01 0.05 -0.07 -0.09 -0.13 0.03 0.09 0.06 -0.20 0.16 -0.02 0.03 -0.06 -0.14 0.03 -0.09 -0.11 -0.05 0.01 -0.10 -0.05 0.03 0.06 0.38 0.56 -0.11 -0.05 -0.01 -0.01 0.04 0.05 0.05 0.26 -0.44 0.11 -0.05 -0.01 -0.05 -0.17 0.14 -0.02 0.05 -0.02 -0.02 0.03 -0.01 0.05 -0.01 -0.01 -0.00 -0.04 -0.01 0.04 -0.03 -0.01 -0.01 -0.00 0.23 -0.01 0.00 0.03 -0.24 0.57 -0.38 0.00 0.02 0.00 -0.02 0.01 -0.02 -0.03 -0.02 -0.01 -0.11 -0.04 -0.05 -0.00 -0.02 -0.02 -0.03 0.06 0.06 -0.01 0.01 0.01 0.01 0.16 -0.18 0.02 -0.02 0.02 0.43 0.19 -0.31 -0.03 -0.04 0.03 -0.05 0.02 0.03 -0.08 -0.00 0.01 0.05 0.14 0.05 -0.04 -0.05 0.05 0.03 -0.08 0.04 -0.10 0.13 -0.03 -0.02 0.27 -0.13 0.01 -0.01 0.01 0.09 -0.09 -0.07 -0.09 -0.02 -0.09 -0.07 0.01 0.68 -0.02 -0.03 -0.17 -0.09 -0.02 -0.08 0.04 0.05 0.03 0.02 -0.37 0.32 0.08 -0.08 -0.01 -0.07 -0.08 0.08 0.05 0.07 0.01 0.06 0.04 0.04 0.08 -0.01 0.00 0.04 0.03 0.04 -0.04 -0.14 0.04 -0.06 0.08 0.02 -0.09 0.08 -0.07 -0.15 0.07 -0.12 -0.04 -0.05 0.04 0.11 -0.12 -0.02 0.09 0.02 -0.09 0.13 0.05 0.63 -0.02 0.38 0.29 0.10 0.00 -0.09 -0.01 0.00 0.01 0.02 0.04 -0.20 -0.07 0.07 -0.02 -0.31 0.09 0.11 -0.04 -0.08 0.01 -0.06 -0.03 0.05 -0.00 0.00 0.01 -0.02 0.03 0.03 -0.00 -0.04 0.04 0.04 0.00 -0.03 0.03 0.04 -0.04 0.15 -0.42 0.27 -0.01 -0.02 0.01 0.02 -0.06 -0.03 0.01 -0.00 -0.07 -0.08 -0.02 0.28 -0.00 0.05 0.04 0.01 0.09 0.12 -0.00 0.00 0.01 -0.00 0.04 0.01 -0.05 -0.00 0.06 0.67 0.03 -0.36 -0.00 0.03 -0.03 0.01 -0.00 -0.04 -0.00 -0.02 0.00 0.05 0.02 0.01 0.07 0.03 0.00 0.17 0.04 0.17 -0.31 0.07 0.02 0.03 -0.06 0.04 0.00 0.03 -0.01 -0.38 0.07 -0.05 0.01 -0.01 -0.00 0.40 0.09 0.04 0.05 -0.38 0.20 0.01 -0.34 0.02 0.00 0.03 0.01 0.04 -0.32 -0.14 -0.00 0.01 0.01 -0.01 0.27 -0.11 -0.02 -0.00 -0.01 -0.02 -0.00 -0.04 -0.00 0.00 -0.00 -0.08 -0.07 -0.02 0.09 0.08 -0.02 -0.06 -0.01 -0.06 0.42 -0.04 -0.09 0.08 0.10 -0.00 -0.00 0.03 -0.00 -0.41 0.03 -0.09 0.00 0.00 -0.02 -0.02 0.00 0.29 0.05 -0.40 0.25 0.01 0.03 0.10 0.00 -0.03 -0.00 -0.05 0.42 0.23 0.00 0.00 -0.02 -0.06 -0.09 0.06 -0.00 -0.01 0.01 0.01 -0.04 -0.09 0.01 0.01 0.01 -0.09 -0.03 0.03 0.03 -0.01 0.03 0.24 0.03 0.45 0.25 -0.02 -0.06 0.21 -0.05 0.13 -0.00 -0.02 -0.00 0.19 -0.01 0.05 -0.04 0.01 0.01 0.09 0.05 0.02 -0.02 0.22 -0.09 -0.05 -0.12 -0.07 0.01 -0.01 -0.01 -0.03 0.23 0.17 0.02 -0.04 0.00 -0.24 0.52 -0.12 -0.02 0.00 -0.03 -0.01 -0.02 -0.21 -0.01 0.01 0.02 -0.08 0.08 0.09 0.18 0.01 0.10 -0.19 -0.01 0.01 -0.16 0.02 0.03 0.54 0.35 0.14 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.03 -0.00 0.00 -0.16 -0.05 -0.05 0.00 0.05 0.08 0.03 0.15 -0.02 0.00 0.01 -0.00 0.02 -0.20 -0.06 0.00 0.01 -0.01 0.03 -0.09 0.02 -0.03 -0.02 0.00 0.08 -0.29 -0.48 0.00 -0.01 -0.02 -0.11 0.50 0.35 0.11 -0.49 0.36 0.01 0.00 -0.07 0.09 0.16 -0.25 -0.05 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.16 -0.21 -0.01 -0.00 0.03 0.12 0.03 -0.13 0.01 0.01 -0.02 -0.02 -0.10 0.05 -0.01 -0.02 -0.01 -0.02 0.07 0.03 -0.00 0.01 0.00 0.03 -0.05 0.01 0.00 -0.00 0.01 -0.01 0.03 0.03 0.00 0.00 0.01 -0.02 -0.11 -0.05 0.01 0.11 -0.06 -0.03 0.01 -0.28 0.10 0.02 -0.05 0.11 0.19 -0.01 0.00 -0.02 -0.00 0.19 0.09 0.16 -0.06 -0.01 -0.01 0.54 0.15 0.01 -0.02 0.20 -0.10 -0.06 -0.47 0.10 0.01 -0.00 0.01 -0.01 0.11 0.08 -0.00 0.04 0.00 0.22 -0.26 0.03 -0.01 -0.01 0.02 0.02 -0.07 -0.12 -0.02 -0.01 0.01 0.63 0.27 -0.07 -0.05 0.10 -0.08 -0.19 -0.01 0.14 0.06 0.20 -0.27 0.06 0.00 0.03 -0.00 -0.00 -0.00 0.01 0.11 0.12 -0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.13 -0.08 0.01 0.00 -0.00 -0.01 0.04 -0.01 -0.01 0.02 -0.02 0.12 -0.46 0.25 -0.01 -0.03 -0.02 -0.16 0.11 0.13 0.55 0.14 0.10 0.06 0.00 -0.03 -0.00 0.12 -0.14 -0.13 -0.07 -0.04 -0.02 -0.02 -0.03 0.04 0.47 0.53 0.01 -0.01 -0.01 -0.09 -0.04 0.06 -0.00 0.03 0.07 0.01 0.08 -0.04 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.12 0.03 -0.01 0.01 -0.02 -0.05 0.18 0.11 0.13 -0.13 0.14 -0.22 -0.01 0.12 0.00 -0.52 0.60 -0.03 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.08 0.09 -0.01 0.01 -0.01 0.10 0.04 0.09 0.00 0.00 0.01 -0.01 -0.07 -0.03 0.00 0.00 -0.03 -0.01 0.08 0.03 0.01 0.01 -0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 0.08 -0.30 0.24 -0.02 -0.00 -0.01 -0.14 -0.12 -0.04 0.59 0.38 -0.04 -0.11 -0.00 0.07 -0.01 0.07 -0.08 -0.12 -0.08 -0.03 -0.01 -0.01 0.02 0.02 -0.39 -0.40 -0.00 0.01 0.01 0.05 0.02 -0.06 -0.02 0.15 0.03 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.00 -0.03 0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 0.05 -0.17 0.20 -0.03 -0.02 0.01 0.46 0.25 -0.01 0.24 0.14 0.00 0.60 0.03 -0.32 0.01 -0.20 0.23 0.02 0.11 -0.02 -0.00 -0.00 0.01 0.01 -0.11 -0.11 0.00 0.01 -0.01 -0.08 -0.01 0.01 -0.01 0.05 0.01 0.00 0.03 0.08 -0.01 -0.01 -0.01 -0.01 0.09 -0.03 -0.02 -0.01 0.01 -0.04 0.02 0.01 -0.02 -0.01 0.01 -0.04 0.12 -0.14 0.00 0.00 -0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.04 -0.00 0.08 -0.04 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.03 0.01 0.03 0.00 0.00 -0.04 -0.03 -0.01 -0.05 -0.01 0.06 -0.05 0.02 0.05 0.97 -0.00 0.00 0.00 0.01 -0.07 -0.04 0.01 -0.01 -0.03 -0.15 0.04 0.04 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.02 0.01 0.34 0.16 -0.01 0.12 0.09 -0.01 -0.51 -0.02 0.26 0.01 -0.08 0.08 -0.03 -0.11 0.02 -0.00 -0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.00 -0.00 0.09 0.02 0.00 -0.00 0.03 0.00 -0.01 -0.04 -0.00 -0.01 -0.00 -0.00 -0.01 0.06 -0.02 0.01 0.01 -0.01 0.04 -0.06 0.01 0.02 -0.02 0.00 -0.14 0.57 -0.32 -0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 -0.03 0.03 -0.20 -0.06 -0.40 0.20 -0.04 -0.00 -0.15 -0.06 -0.05 -0.01 0.01 -0.01 0.17 -0.04 0.00 -0.03 -0.04 0.00 0.40 0.10 -0.01 0.02 -0.12 0.10 0.00 0.51 -0.00 -0.01 0.01 0.01 0.02 -0.13 -0.11 0.02 -0.02 0.03 -0.10 0.36 -0.11 0.01 0.01 0.02 0.04 -0.10 -0.19 -0.00 0.00 -0.00 0.01 -0.02 -0.02 0.04 -0.02 0.03 0.23 0.06 0.35 0.29 -0.05 -0.00 0.27 0.12 0.08 -0.02 0.01 -0.01 0.26 -0.05 0.00 -0.02 -0.02 0.00 0.26 0.07 -0.01 0.03 -0.17 0.15 -0.00 0.33 -0.02 -0.02 0.02 0.01 0.03 -0.19 -0.15 -0.02 0.01 -0.03 0.07 -0.32 0.10 -0.01 -0.02 -0.03 -0.08 0.19 0.34 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.53 0.09 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 0.53 -0.09 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.02 0.05 -0.35 0.29 0.00 0.03 0.04 0.03 -0.03 -0.02 -0.05 0.35 0.28 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.05 0.06 0.06 -0.01 0.07 -0.06 -0.09 -0.03 -0.18 -0.32 0.05 0.01 0.34 0.17 0.10 0.02 -0.02 0.01 -0.33 0.05 -0.01 -0.01 -0.02 0.00 0.21 0.05 -0.00 -0.03 0.21 -0.18 0.00 0.29 -0.00 0.02 -0.02 -0.01 -0.03 0.21 0.17 0.01 -0.01 0.01 -0.05 0.16 -0.05 -0.01 -0.03 -0.03 -0.11 0.25 0.42 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.00 -0.01 0.23 0.06 0.33 -0.24 0.03 0.01 -0.27 -0.14 -0.08 0.02 -0.01 0.01 -0.26 0.04 -0.01 -0.01 -0.03 0.00 0.29 0.07 -0.01 -0.02 0.16 -0.14 0.00 0.41 -0.02 0.02 -0.01 -0.01 -0.02 0.15 0.12 -0.02 0.01 -0.02 0.07 -0.30 0.10 0.01 0.02 0.02 0.09 -0.21 -0.33 0.03 -0.05 0.00 -0.28 0.48 0.42 -0.29 0.46 -0.44 0.01 0.00 0.01 0.08 -0.04 0.03 -0.04 -0.02 -0.01 -0.00 0.00 0.00 0.08 -0.04 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.05 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.04 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 0.00 -0.00 0.00 -0.02 0.03 -0.05 -0.02 0.03 0.05 0.05 -0.47 0.04 0.02 0.08 0.07 0.02 -0.01 -0.03 -0.00 -0.01 0.00 0.02 0.08 -0.07 -0.05 -0.00 0.00 -0.03 0.06 -0.00 -0.01 -0.00 0.00 0.78 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.03 0.04 0.02 0.01 0.00 -0.34 -0.10 -0.02 -0.00 0.01 0.00 0.03 -0.05 0.09 0.03 -0.06 -0.10 -0.02 0.23 -0.02 0.01 0.04 0.03 -0.04 0.02 0.05 -0.00 -0.00 0.00 0.01 0.04 -0.03 -0.03 -0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.00 0.00 0.51 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.05 -0.02 -0.00 0.77 0.23 0.03 0.00 -0.01 -0.00 -0.03 0.05 -0.08 -0.03 0.05 0.09 -0.08 0.83 -0.06 0.01 0.06 0.05 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.06 -0.05 -0.02 -0.00 0.00 -0.01 0.03 -0.00 -0.01 -0.00 0.00 0.29 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.05 0.01 -0.02 -0.04 -0.05 0.02 0.01 0.00 -0.39 -0.11 -0.01 -0.00 0.00 0.02 -0.07 0.11 -0.18 0.08 -0.13 -0.19 -0.00 0.00 -0.00 0.11 0.50 0.42 0.00 -0.00 -0.00 0.00 0.03 -0.03 -0.11 -0.49 0.43 0.00 0.00 0.00 -0.00 0.00 0.01 0.07 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.07 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.03 -0.00 -0.12 0.19 -0.34 -0.13 0.22 0.36 0.01 -0.06 0.00 0.09 0.41 0.35 -0.01 0.00 0.01 -0.00 -0.02 0.02 0.09 0.38 -0.34 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.07 -0.01 0.02 -0.18 0.01 0.00 -0.00 -0.03 -0.02 -0.07 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.17 0.05 0.01 0.02 -0.03 -0.01 -0.12 0.20 -0.36 -0.19 0.33 0.51 0.00 -0.01 0.00 -0.06 -0.29 -0.24 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.08 -0.35 0.31 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.04 0.01 -0.01 0.10 -0.01 -0.00 0.00 0.02 0.01 0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.14 0.04 0.00 -0.00 0.01 -0.07 0.23 -0.38 0.61 -0.18 0.30 0.43 -0.00 0.00 -0.00 0.05 0.22 0.18 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.13 0.12 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 -0.11 0.09 0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.08 -0.26 0.01 -0.05 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.05 -0.00 -0.01 -0.02 -0.03 -0.05 0.41 0.37 0.74 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.11 0.09 0.19 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 0.00 -0.23 0.79 -0.02 0.28 0.02 -0.04 -0.06 -0.02 0.00 -0.02 -0.00 -0.00 0.35 0.02 0.05 -0.01 -0.01 -0.01 0.10 0.09 0.18 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.43 0.37 0.75 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.12 0.00 -0.07 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 -0.10 -0.01 -0.02 0.01 0.01 0.01 -0.12 -0.11 -0.22 0.03 -0.02 -0.05 -0.05 -0.03 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.05 0.04 -0.01 0.01 0.01 0.04 0.00 -0.01 0.01 -0.04 0.03 -0.00 0.01 0.00 0.03 -0.10 0.00 -0.63 -0.03 0.10 0.01 0.00 0.00 -0.05 -0.01 -0.01 0.75 0.05 0.11 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.05 0.04 -0.01 0.01 0.02 -0.04 -0.01 0.01 -0.01 0.06 -0.05 -0.01 0.03 -0.00 0.13 -0.44 0.01 0.69 0.04 -0.11 0.02 0.01 -0.00 -0.03 -0.01 -0.01 0.52 0.03 0.08 0.00 0.00 0.00 -0.03 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 1187.27452 1362.34417 1544.78897 0.99957 -0.02941 -0.00147 0.02945 0.99866 0.04262 2.2E-4 -0.04264 0.99909 asymmetric 1 0.07295 0.06358 0.05607 1.52007 1.32473 1.16828 381737.3 53.34 68.22 69.30 89.05 125.97 260.46 273.49 279.09 281.78 317.02 346.87 352.54 360.04 374.50 384.51 386.36 410.23 553.93 576.99 621.52 646.30 711.13 727.92 918.89 983.83 1051.14 1082.30 1115.21 1149.74 1223.31 2309.64 2322.76 2331.44 2337.32 2347.06 2397.23 4719.72 4777.08 4863.65 4956.60 4999.31 5050.64 5066.97 5506.13 5509.31 5510.49 5511.58 5512.96 0.145396 0.160812 0.161757 0.103815 -458.732431 -458.717015 -458.716071 -458.774012 100.911 51.028 121.948 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.303 99.134 45.066 52.696 1 0.594 1.982 5.410 2 0.595 1.979 4.922 3 0.595 1.978 4.891 4 0.597 1.972 4.396 5 0.601 1.958 3.714 6 0.630 1.866 2.318 7 0.633 1.854 2.227 8 0.635 1.848 2.189 9 0.636 1.846 2.172 10 0.647 1.810 1.956 11 0.658 1.777 1.795 12 0.660 1.771 1.766 13 0.663 1.762 1.729 14 0.668 1.745 1.660 15 0.672 1.733 1.614 16 0.673 1.731 1.606 17 0.683 1.701 1.503 18 0.754 1.502 1.019 19 0.767 1.468 0.959 20 0.793 1.401 0.852 21 0.808 1.363 0.798 22 0.850 1.263 0.673 23 0.861 1.237 0.643 0.177191e-47 -47.751559 -109.952027 0.133637e+20 19.125927 44.039075 0.709203e-61 -61.149230 -140.801305 1 0.558255e+01 0.746833 1.719646 2 0.436081e+01 0.639567 1.472658 3 0.429241e+01 0.632701 1.456848 4 0.333561e+01 0.523175 1.204654 5 0.234940e+01 0.370957 0.854160 6 0.110909e+01 0.044968 0.103542 7 0.105287e+01 0.022374 0.051519 8 0.103026e+01 0.012946 0.029810 9 0.101973e+01 0.008485 0.019536 10 0.897606e+00 -0.046914 -0.108025 11 0.812912e+00 -0.089957 -0.207133 12 0.798382e+00 -0.097789 -0.225168 13 0.779857e+00 -0.107985 -0.248645 14 0.746093e+00 -0.127207 -0.292905 15 0.724160e+00 -0.140166 -0.322743 16 0.720219e+00 -0.142535 -0.328199 17 0.672478e+00 -0.172322 -0.396785 18 0.467973e+00 -0.329779 -0.759345 19 0.444109e+00 -0.352510 -0.811685 20 0.402725e+00 -0.394991 -0.909500 21 0.382004e+00 -0.417932 -0.962324 22 0.334210e+00 -0.475980 -1.095984 23 0.323140e+00 -0.490609 -1.129669 0.534880e+06 5.728256 13.189797 1 0.610490e+01 0.785679 1.809092 2 0.488938e+01 0.689254 1.587066 3 0.482143e+01 0.683176 1.573071 4 0.387287e+01 0.588033 1.353996 5 0.290202e+01 0.462700 1.065406 6 0.171659e+01 0.234666 0.540339 7 0.166556e+01 0.221561 0.510162 8 0.164518e+01 0.216213 0.497849 9 0.163571e+01 0.213707 0.492079 10 0.152747e+01 0.183973 0.423613 11 0.145437e+01 0.162675 0.374574 12 0.144203e+01 0.158973 0.366049 13 0.142638e+01 0.154235 0.355139 14 0.139814e+01 0.145550 0.335142 15 0.138000e+01 0.139880 0.322086 16 0.137676e+01 0.138860 0.319736 17 0.133799e+01 0.126453 0.291169 18 0.118483e+01 0.073658 0.169603 19 0.116875e+01 0.067723 0.155939 20 0.114202e+01 0.057673 0.132797 21 0.112923e+01 0.052781 0.121534 22 0.110141e+01 0.041950 0.096593 23 0.109533e+01 0.039546 0.091057 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.565847e+06 5.752699 13.246079 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2116 5.0172 -0.0936 5.9578 -26.3642 -39.0865 -47.7261 -4.2535 -0.2621 6.4622 11.3614 -1.3609 -10.0005 -4.2535 -0.2621 6.4622 -32.6840 51.0007 0.2447 1.4417 3.7708 -1.4714 -6.7717 -0.5240 0.0005 16.7763 -459.9750 -440.3196 -434.2930 -3.2104 -5.4026 -44.3186 23.5644 -1.2760 5.0913 -156.2504 -98.8811 -135.6472 44.2615 2.9464 3.0301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778275 1.085E-9 1.26E-5 0.1453961 0.1608124 -458.7170151 -458.7160709 -458.7740125 7.746355,1.1695245,-8.9158795,-2.9592426,4.114488,0.9113272 C01 [X(H12O6)] -1.1753598 1.7792073 -0.9732343 -1.1919317 -0.0410682 0.0067194 -0.0435214 -0.9695192 -0.0745397 0.0073255 -0.0721109 -1.0866305 0.4079908 0.0110178 0.0548149 0.0152735 0.4176179 -0.0968993 0.0842848 -0.1417158 0.854251 0.4895599 -0.1486854 -0.0890735 -0.1507708 0.7353169 0.1545397 -0.1164688 0.1981633 0.4601303 0.4072067 -0.0007587 -0.0365509 -0.0123878 1.012643 -0.2570231 -0.0359329 -0.2255572 0.4303773 0.3687514 0.1460433 0.0340066 0.1256544 0.833313 0.206378 0.0246036 0.2141746 0.5240983 0.3848636 -0.0259451 0.0019729 0.0303695 0.314737 -0.0728415 0.0324514 -0.0688639 0.3813363 -0.7597238 0.0141309 0.2079464 -0.0080496 -1.0752367 -0.0544638 0.2296837 -0.0368694 -0.9843053 0.4627683 0.1194875 -0.2480425 0.1106752 0.4939458 -0.1453107 -0.2242053 -0.1479088 0.7684386 -1.1666325 0.0378889 -0.0377926 0.004837 -0.8786804 -0.0902053 -0.0246028 -0.0791973 -1.0472745 0.3708319 -0.0683614 0.0223807 -0.0079021 0.3142025 0.0428875 -0.0038401 0.0316654 0.403711 0.299967 0.005448 -0.0242066 0.0388264 0.4158118 0.0321183 -0.0737023 0.0356885 0.380514 1.098952 -0.09376 0.1745587 -0.1216748 0.342121 0.0126318 0.191836 0.0109344 0.4423079 -0.6601313 -0.0967906 -0.0247569 -0.1339015 -1.0232212 -0.0115968 -0.0238715 -0.0173448 -1.1359129 0.2888859 0.0148886 -0.0326059 0.0697493 0.3773025 0.0074958 -0.0189902 -0.0130921 0.4302882 -1.1422189 0.0477406 0.0118777 0.0443657 -1.1015176 0.1370857 0.0106565 0.1693553 -0.6939763 0.4107785 -0.0148216 -0.0500791 0.0080088 0.377619 0.0093076 -0.0584514 -0.0490497 0.2977167 -1.1651599 -0.0567147 -0.0384807 -0.0943173 -0.9609959 0.2215689 -0.0573745 0.2214779 -0.8332813 1.0952422 0.15026 0.0673114 0.1247654 0.3745406 -0.0211331 0.0565983 -0.0297496 0.4082109 65.3737816|0.1018765|65.0603384|0.3028368|-0.5768973|62.6847753 0.000000126 -0.000001247 0.000007590 -0.000005898 -0.000003416 -0.000010635 -0.000020918 0.000006241 0.000004831 0.000025396 0.000001930 0.000002503 -0.000010792 -0.000008011 -0.000001020 -0.000001480 -0.000000750 0.000006740 0.000008782 -0.000006083 0.000012879 0.000005539 -0.000009765 -0.000030734 0.000011434 0.000033084 -0.000033763 0.000009207 -0.000004864 -0.000003008 -0.000006018 0.000002245 -0.000013993 -0.000004688 0.000002512 0.000005920 0.000017214 0.000009683 0.000020185 0.000000649 -0.000004751 0.000010864 -0.000030558 -0.000012834 0.000020423 0.000010795 -0.000005278 -0.000004224 -0.000011616 0.000005386 0.000005846 0.000002825 -0.000004083 -0.000000404 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4774913191 18 18 18 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) -0.0140524310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979794 0.000000 0.980113 1.535547 0.000000 3.547619 3.550440 3.556846 0.000000 2.970185 2.148183 2.954568 3.549622 0.000000 3.184850 3.410746 3.714077 2.282789 4.454591 0.000000 2.815733 3.085682 1.850052 4.005077 3.409276 4.985882 0.000000 2.971013 2.959641 2.146912 3.557283 2.691246 4.856382 0.981422 0.000000 3.672321 3.237934 3.234731 3.075267 1.808325 4.772309 2.774271 1.806516 0.000000 4.621027 4.148496 4.148287 3.759824 2.450475 5.625246 3.432935 2.457954 0.965079 0.000000 3.286574 3.472010 2.354093 4.908019 3.709569 5.818122 0.964962 1.546154 3.238057 3.764940 0.000000 3.728802 3.392961 3.397100 2.197839 2.261170 4.131248 3.141635 2.274886 0.989126 1.563587 3.814249 0.000000 2.817844 1.853021 3.083619 3.995444 0.981491 4.400109 3.964005 3.411682 2.776402 3.424794 4.206264 3.127101 0.000000 3.286606 2.356451 3.466948 4.899199 1.545896 5.289434 4.204470 3.710619 3.239710 3.757120 4.226519 3.801293 0.964984 0.000000 4.212239 4.070720 4.101068 0.986740 3.524874 3.216775 4.210034 3.583547 2.719082 3.192933 5.067013 1.735186 4.136274 5.001672 0.000000 4.804442 4.797384 4.564790 1.551475 4.318610 3.735703 4.396738 3.848546 3.208698 3.558039 5.283198 2.260577 4.998225 5.825553 0.965082 0.000000 2.744420 3.093905 3.054575 1.756977 4.105971 0.964987 4.135406 4.049449 4.157569 5.026351 5.009323 3.530855 4.218037 5.081328 2.742085 3.161732 0.000000 1.759776 2.181986 2.169183 2.223033 3.526151 1.552726 3.522981 3.509008 3.816802 4.754749 4.312172 3.405959 3.550121 4.334613 3.119627 3.648695 0.987636 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5364,-1.9254,.0374;-.8435,-1.4154,-.7408;-.8433,-1.3838,.7945;2.0776,.4722,-.0269;-1.2115,.61,-1.3546;2.5574,-1.6643,-.672;-1.344,-.0598,1.9856;-1.2027,.6623,1.3361;-.7235,1.7415,-.0311;-.9698,2.6743,-.0564;-2.2988,-.0944,2.1214;.2651,1.7152,-.0466;-1.3561,-.1344,-1.9777;-2.3119,-.1754,-2.1043;1.9787,1.4502,-.113;2.4068,1.819,.6694;2.13,-1.2792,.1027;1.1855,-1.5626,.0481; 1.5200707 1.3247322 1.1682769 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827489179 -458.877827489 1 4.572913790927e+02 -1.672306553762e+03 4.626659606374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT81.900S Fri Sep 30 02:46:04 2022 -19.12982 -19.12376 -19.12317 -19.12315 -19.12211 -19.11340 -1.02680 -1.01509 -1.01305 -1.01019 -0.99986 -0.99285 -0.54514 -0.53209 -0.53170 -0.52830 -0.52734 -0.51800 -0.43137 -0.42278 -0.40085 -0.40032 -0.39220 -0.37414 -0.33142 -0.32378 -0.32366 -0.32040 -0.31986 -0.31564 0.00944 0.04881 0.05667 0.06081 0.08787 0.10284 0.11686 0.12186 0.12270 0.14508 0.14854 0.15739 0.16136 0.16702 0.17283 0.18175 0.19053 0.19935 0.21158 0.22028 0.23729 0.24090 0.24908 0.25833 0.27217 0.27450 0.27829 0.28370 0.28773 0.29170 0.33592 0.35402 0.36350 0.41792 0.44115 0.45932 0.49743 0.51235 0.51842 0.52375 0.54253 0.55644 0.58299 0.60134 0.62112 0.62754 0.63352 0.65105 0.90854 0.93969 0.95559 0.97860 0.99521 1.00065 1.00971 1.02458 1.03616 1.03841 1.04944 1.06779 1.07820 1.08559 1.08844 1.09510 1.09901 1.12208 1.21356 1.22711 1.24201 1.25508 1.29187 1.29645 1.30891 1.32258 1.33469 1.35107 1.37076 1.38660 1.39139 1.40704 1.42250 1.45967 1.48181 1.54832 1.57601 1.59804 1.60323 1.61831 1.65320 1.65979 1.69331 1.70980 1.73770 1.76196 1.81291 1.85113 2.01690 2.02546 2.02937 2.03436 2.05758 2.23176 2.28363 2.29737 2.30823 2.31267 2.37133 2.42587 2.56309 2.57284 2.57828 2.59293 2.60183 2.67456 2.69507 2.71473 2.75441 2.77002 2.77177 2.81964 3.06349 3.07570 3.08681 3.09309 3.09975 3.11698 3.12909 3.13636 3.15345 3.16223 3.17066 3.17698 3.29215 3.30801 3.31671 3.32730 3.33198 3.36805 3.67116 3.69164 3.70357 3.71298 3.73225 3.76600 3.89354 3.90274 3.90610 3.91275 3.93225 3.93669 4.98952 4.99333 5.00445 5.02773 5.03349 5.03444 5.35347 5.37353 5.39721 5.40559 5.44548 5.48944 5.64263 5.65243 5.65856 5.67513 5.67984 5.72532 49.86311 49.87736 49.88671 49.90920 49.92971 49.95509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.741675 0.373066 0.371768 0.422802 0.400286 0.319099 -0.725156 0.401979 -0.753762 0.344206 0.319452 0.428279 -0.724509 0.319206 -0.739236 0.317217 -0.754313 0.421290 -0.00000 -3.2116 5.0172 -0.0936 5.9578 -26.3642 -39.0865 -47.7261 -4.2535 -0.2621 6.4622 11.3614 -1.3609 -10.0005 -4.2535 -0.2621 6.4622 -32.6840 51.0007 0.2447 1.4417 3.7708 -1.4714 -6.7717 -0.5240 0.0005 16.7763 -459.9750 -440.3197 -434.2930 -3.2104 -5.4026 -44.3186 23.5644 -1.2760 5.0913 -156.2504 -98.8811 -135.6472 44.2615 2.9464 3.0301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778275 RMSD=7.048e-10 Dipole=-1.1753598,1.7792073,-0.9732344 Quadrupole=7.7463548,1.1695245,-8.9158793,-2.9592425,4.1144876,0.911327 PG=C01 [X(H12O6)] 0 -0.6255974704 -1.8119113237 0.6119553714 0 -0.7713571576 -1.6285991636 -0.3394366841 0 -1.0476275017 -1.0457137328 1.054056726 0 2.0287919356 0.4972247902 0.156205345 0 -0.9604505371 0.0241317524 -1.6986333267 0 2.5519963017 -1.7086594442 0.423518602 0 -1.7147721246 0.5990089601 1.5760693155 0 -1.4364624713 1.0431472109 0.7463260903 0 -0.6854350114 1.5740203 -0.8085478835 0 -0.8944934844 2.4250550147 -1.212790835 0 -2.6789292716 0.5800056691 1.5415426711 0 0.2884777339 1.5809267588 -0.6358749635 0 -1.0126753938 -0.8997139749 -2.0259055886 0 -1.9306084676 -1.0193219711 -2.2984615534 0 1.9769146285 1.3740078493 -0.2934787717 0 2.2676851676 2.0157660752 0.3660526848 0 2.0035872604 -1.0864188294 0.9167360554 0 1.076310052 -1.4055815589 0.7996201523 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4774913191 18 18 18 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) -0.0140524310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979794 0.000000 0.980113 1.535547 0.000000 3.547619 3.550440 3.556846 0.000000 2.970185 2.148183 2.954568 3.549622 0.000000 3.184850 3.410746 3.714077 2.282789 4.454591 0.000000 2.815733 3.085682 1.850052 4.005077 3.409276 4.985882 0.000000 2.971013 2.959641 2.146912 3.557283 2.691246 4.856382 0.981422 0.000000 3.672321 3.237934 3.234731 3.075267 1.808325 4.772309 2.774271 1.806516 0.000000 4.621027 4.148496 4.148287 3.759824 2.450475 5.625246 3.432935 2.457954 0.965079 0.000000 3.286574 3.472010 2.354093 4.908019 3.709569 5.818122 0.964962 1.546154 3.238057 3.764940 0.000000 3.728802 3.392961 3.397100 2.197839 2.261170 4.131248 3.141635 2.274886 0.989126 1.563587 3.814249 0.000000 2.817844 1.853021 3.083619 3.995444 0.981491 4.400109 3.964005 3.411682 2.776402 3.424794 4.206264 3.127101 0.000000 3.286606 2.356451 3.466948 4.899199 1.545896 5.289434 4.204470 3.710619 3.239710 3.757120 4.226519 3.801293 0.964984 0.000000 4.212239 4.070720 4.101068 0.986740 3.524874 3.216775 4.210034 3.583547 2.719082 3.192933 5.067013 1.735186 4.136274 5.001672 0.000000 4.804442 4.797384 4.564790 1.551475 4.318610 3.735703 4.396738 3.848546 3.208698 3.558039 5.283198 2.260577 4.998225 5.825553 0.965082 0.000000 2.744420 3.093905 3.054575 1.756977 4.105971 0.964987 4.135406 4.049449 4.157569 5.026351 5.009323 3.530855 4.218037 5.081328 2.742085 3.161732 0.000000 1.759776 2.181986 2.169183 2.223033 3.526151 1.552726 3.522981 3.509008 3.816802 4.754749 4.312172 3.405959 3.550121 4.334613 3.119627 3.648695 0.987636 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5364,-1.9254,.0374;-.8435,-1.4154,-.7408;-.8433,-1.3838,.7945;2.0776,.4722,-.0269;-1.2115,.61,-1.3546;2.5574,-1.6643,-.672;-1.344,-.0598,1.9856;-1.2027,.6623,1.3361;-.7235,1.7415,-.0311;-.9698,2.6743,-.0564;-2.2988,-.0944,2.1214;.2651,1.7152,-.0466;-1.3561,-.1344,-1.9777;-2.3119,-.1754,-2.1043;1.9787,1.4502,-.113;2.4068,1.819,.6694;2.13,-1.2792,.1027;1.1855,-1.5626,.0481; 1.5200707 1.3247322 1.1682769 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= 204 RedAO= T EigKep= 3.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827489178 -458.877827489 1 4.572913790927e+02 -1.672306553762e+03 4.626659606374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.9327 156.30 0.0602 0.000 29 31 -0.12100 30 31 0.68193 30 33 0.10465 -458.586306613 2 Singlet-A 7.9719 155.53 0.0204 0.000 28 31 0.66580 28 32 0.10348 29 31 -0.10519 29 34 -0.10125 3 Singlet-A 8.0114 154.76 0.0124 0.000 26 32 0.10522 28 31 0.11364 29 31 0.66412 30 31 0.11233 4 Singlet-A 8.0841 153.37 0.0682 0.000 27 31 0.67949 5 Singlet-A 8.1345 152.42 0.1199 0.000 26 31 0.66949 26 32 -0.10843 29 32 0.10078 6 Singlet-A 8.2876 149.60 0.1870 0.000 25 31 0.67582 7 Singlet-A 9.0508 136.99 0.0247 0.000 26 31 -0.15647 26 32 -0.21235 26 33 0.13837 29 32 0.22777 30 32 0.53053 30 33 -0.17258 8 Singlet-A 9.1065 136.15 0.0153 0.000 26 34 -0.10733 28 31 -0.13050 28 32 0.44772 28 34 0.14944 29 32 -0.30881 29 34 -0.29765 9 Singlet-A 9.1155 136.02 0.0170 0.000 26 32 0.19040 27 32 -0.11980 28 31 -0.10752 28 32 0.28667 28 33 0.13732 28 34 -0.27554 29 31 -0.11444 29 32 0.38035 29 33 0.13733 29 34 -0.13445 30 32 -0.11902 10 Singlet-A 9.1762 135.12 0.0205 0.000 26 32 0.47334 27 32 0.25684 27 33 0.10753 29 32 -0.15626 30 32 0.28257 11 Singlet-A 9.2016 134.74 0.0280 0.000 26 32 -0.14381 26 33 0.13948 27 31 0.12644 27 32 0.50678 27 33 0.15873 27 35 -0.10716 28 32 0.12901 29 32 0.12161 30 32 -0.25848 12 Singlet-A 9.2838 133.55 0.0241 0.000 30 31 -0.10145 30 32 0.15988 30 33 0.65788 13 Singlet-A 9.3585 132.48 0.0239 0.000 25 32 -0.15017 25 33 0.15579 25 35 0.11717 27 33 0.31689 28 32 -0.24137 28 33 0.41861 29 34 -0.19821 14 Singlet-A 9.3889 132.05 0.0014 0.000 30 34 0.68865 15 Singlet-A 9.3925 132.00 0.0421 0.000 24 31 0.21010 26 32 -0.15689 26 33 0.16139 27 33 -0.22212 28 32 -0.18440 28 33 0.15617 28 34 -0.22656 29 32 -0.18786 29 33 0.42045 16 Singlet-A 9.4384 131.36 0.0054 0.000 24 31 0.24138 25 32 0.23746 25 33 0.18556 26 32 0.11801 26 33 0.34172 27 32 -0.20833 28 32 0.14721 29 32 -0.11897 29 33 -0.14038 29 34 0.24720 17 Singlet-A 9.4521 131.17 0.0072 0.000 24 31 0.33691 25 32 -0.14653 26 32 0.23538 26 33 0.15747 27 33 -0.23566 27 34 -0.10242 28 32 -0.13856 28 34 0.20196 29 32 0.19778 29 33 -0.17163 29 34 -0.21769 18 Singlet-A 9.4764 130.83 0.0192 0.000 24 31 -0.18649 25 32 0.36478 25 33 0.17406 27 32 0.22054 27 33 -0.34687 28 33 0.28659 29 33 -0.11776 19 Singlet-A 9.5120 130.35 0.0257 0.000 24 31 0.26200 25 32 0.12313 25 33 0.20184 26 33 -0.23996 27 33 0.11706 28 34 0.31014 29 32 0.20386 29 33 0.32097 29 34 0.10141 20 Singlet-A 9.5342 130.04 0.0135 0.000 25 32 0.42436 25 33 -0.38415 25 35 -0.11858 27 33 0.21748 28 32 -0.13675 29 34 -0.19780 PT1398.800S Fri Sep 30 02:49:13 2022 -19.12982 -19.12376 -19.12317 -19.12315 -19.12211 -19.11340 -1.02680 -1.01509 -1.01305 -1.01019 -0.99986 -0.99285 -0.54514 -0.53209 -0.53170 -0.52830 -0.52734 -0.51800 -0.43137 -0.42278 -0.40085 -0.40032 -0.39220 -0.37414 -0.33142 -0.32378 -0.32366 -0.32040 -0.31986 -0.31564 0.00944 0.04881 0.05667 0.06081 0.08787 0.10284 0.11686 0.12186 0.12270 0.14508 0.14854 0.15739 0.16136 0.16702 0.17283 0.18175 0.19053 0.19935 0.21158 0.22028 0.23729 0.24090 0.24908 0.25833 0.27217 0.27450 0.27829 0.28370 0.28773 0.29170 0.33592 0.35402 0.36350 0.41792 0.44115 0.45932 0.49743 0.51235 0.51842 0.52375 0.54253 0.55644 0.58299 0.60134 0.62112 0.62754 0.63352 0.65105 0.90854 0.93969 0.95559 0.97860 0.99521 1.00065 1.00971 1.02458 1.03616 1.03841 1.04944 1.06779 1.07820 1.08559 1.08844 1.09510 1.09901 1.12208 1.21356 1.22711 1.24201 1.25508 1.29187 1.29645 1.30891 1.32258 1.33469 1.35107 1.37076 1.38660 1.39139 1.40704 1.42250 1.45967 1.48181 1.54832 1.57601 1.59804 1.60323 1.61831 1.65320 1.65979 1.69331 1.70980 1.73770 1.76196 1.81291 1.85113 2.01690 2.02546 2.02937 2.03436 2.05758 2.23176 2.28363 2.29737 2.30823 2.31267 2.37133 2.42587 2.56309 2.57284 2.57828 2.59293 2.60183 2.67456 2.69507 2.71473 2.75441 2.77002 2.77177 2.81964 3.06349 3.07570 3.08681 3.09309 3.09975 3.11698 3.12909 3.13636 3.15345 3.16223 3.17066 3.17698 3.29215 3.30801 3.31671 3.32730 3.33198 3.36805 3.67116 3.69164 3.70357 3.71298 3.73225 3.76600 3.89354 3.90274 3.90610 3.91275 3.93225 3.93669 4.98952 4.99333 5.00445 5.02773 5.03349 5.03444 5.35347 5.37353 5.39721 5.40559 5.44548 5.48944 5.64263 5.65243 5.65856 5.67513 5.67984 5.72532 49.86311 49.87736 49.88671 49.90920 49.92971 49.95509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.741675 0.373066 0.371768 0.422802 0.400286 0.319099 -0.725156 0.401979 -0.753762 0.344206 0.319452 0.428279 -0.724509 0.319206 -0.739236 0.317217 -0.754313 0.421290 -0.00000 -3.2116 5.0172 -0.0936 5.9578 -26.3642 -39.0865 -47.7261 -4.2535 -0.2621 6.4622 11.3614 -1.3609 -10.0005 -4.2535 -0.2621 6.4622 -32.6840 51.0007 0.2447 1.4417 3.7708 -1.4714 -6.7717 -0.5240 0.0005 16.7763 -459.9750 -440.3197 -434.2930 -3.2104 -5.4026 -44.3186 23.5644 -1.2760 5.0913 -156.2504 -98.8811 -135.6472 44.2615 2.9464 3.0301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778275 RMSD=7.048e-10 PG=C01 [X(H12O6)] 0 -0.6255974704 -1.8119113237 0.6119553714 0 -0.7713571576 -1.6285991636 -0.3394366841 0 -1.0476275017 -1.0457137328 1.054056726 0 2.0287919356 0.4972247902 0.156205345 0 -0.9604505371 0.0241317524 -1.6986333267 0 2.5519963017 -1.7086594442 0.423518602 0 -1.7147721246 0.5990089601 1.5760693155 0 -1.4364624713 1.0431472109 0.7463260903 0 -0.6854350114 1.5740203 -0.8085478835 0 -0.8944934844 2.4250550147 -1.212790835 0 -2.6789292716 0.5800056691 1.5415426711 0 0.2884777339 1.5809267588 -0.6358749635 0 -1.0126753938 -0.8997139749 -2.0259055886 0 -1.9306084676 -1.0193219711 -2.2984615534 0 1.9769146285 1.3740078493 -0.2934787717 0 2.2676851676 2.0157660752 0.3660526848 0 2.0035872604 -1.0864188294 0.9167360554 0 1.076310052 -1.4055815589 0.7996201523 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6256,-1.8119,.612;-.7714,-1.6286,-.3394;-1.0476,-1.0457,1.0541;2.0288,.4972,.1562;-.9605,.0241,-1.6986;2.552,-1.7087,.4235;-1.7148,.599,1.5761;-1.4365,1.0431,.7463;-.6854,1.574,-.8085;-.8945,2.4251,-1.2128;-2.6789,.58,1.5415;.2885,1.5809,-.6359;-1.0127,-.8997,-2.0259;-1.9306,-1.0193,-2.2985;1.9769,1.374,-.2935;2.2677,2.0158,.3661;2.0036,-1.0864,.9167;1.0763,-1.4056,.7996; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.4774913191 18 18 18 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) -0.0140524310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979794 0.000000 0.980113 1.535547 0.000000 3.547619 3.550440 3.556846 0.000000 2.970185 2.148183 2.954568 3.549622 0.000000 3.184850 3.410746 3.714077 2.282789 4.454591 0.000000 2.815733 3.085682 1.850052 4.005077 3.409276 4.985882 0.000000 2.971013 2.959641 2.146912 3.557283 2.691246 4.856382 0.981422 0.000000 3.672321 3.237934 3.234731 3.075267 1.808325 4.772309 2.774271 1.806516 0.000000 4.621027 4.148496 4.148287 3.759824 2.450475 5.625246 3.432935 2.457954 0.965079 0.000000 3.286574 3.472010 2.354093 4.908019 3.709569 5.818122 0.964962 1.546154 3.238057 3.764940 0.000000 3.728802 3.392961 3.397100 2.197839 2.261170 4.131248 3.141635 2.274886 0.989126 1.563587 3.814249 0.000000 2.817844 1.853021 3.083619 3.995444 0.981491 4.400109 3.964005 3.411682 2.776402 3.424794 4.206264 3.127101 0.000000 3.286606 2.356451 3.466948 4.899199 1.545896 5.289434 4.204470 3.710619 3.239710 3.757120 4.226519 3.801293 0.964984 0.000000 4.212239 4.070720 4.101068 0.986740 3.524874 3.216775 4.210034 3.583547 2.719082 3.192933 5.067013 1.735186 4.136274 5.001672 0.000000 4.804442 4.797384 4.564790 1.551475 4.318610 3.735703 4.396738 3.848546 3.208698 3.558039 5.283198 2.260577 4.998225 5.825553 0.965082 0.000000 2.744420 3.093905 3.054575 1.756977 4.105971 0.964987 4.135406 4.049449 4.157569 5.026351 5.009323 3.530855 4.218037 5.081328 2.742085 3.161732 0.000000 1.759776 2.181986 2.169183 2.223033 3.526151 1.552726 3.522981 3.509008 3.816802 4.754749 4.312172 3.405959 3.550121 4.334613 3.119627 3.648695 0.987636 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5364,-1.9254,.0374;-.8435,-1.4154,-.7408;-.8433,-1.3838,.7945;2.0776,.4722,-.0269;-1.2115,.61,-1.3546;2.5574,-1.6643,-.672;-1.344,-.0598,1.9856;-1.2027,.6623,1.3361;-.7235,1.7415,-.0311;-.9698,2.6743,-.0564;-2.2988,-.0944,2.1214;.2651,1.7152,-.0466;-1.3561,-.1344,-1.9777;-2.3119,-.1754,-2.1043;1.9787,1.4502,-.113;2.4068,1.819,.6694;2.13,-1.2792,.1027;1.1855,-1.5626,.0481; 1.5200707 1.3247322 1.1682769 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= 342 RedAO= T EigKep= 2.13D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882569710325 -458.894215725000 -0.011646014675 -458.894270781803 -0.000055056803 -458.894281421502 -0.000010639700 -458.894287437460 -0.000006015957 -458.894287476962 -0.000000039502 -458.894287489268 -0.000000012307 -458.894287489463 -0.000000000195 -458.894287489 8 4.572512635695e+02 -1.672403677875e+03 4.627867402739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT491.400S Fri Sep 30 02:50:20 2022 -19.12952 -19.12353 -19.12299 -19.12298 -19.12187 -19.11320 -1.02585 -1.01406 -1.01199 -1.00904 -0.99880 -0.99169 -0.54407 -0.53093 -0.53053 -0.52716 -0.52627 -0.51688 -0.43140 -0.42290 -0.40111 -0.40061 -0.39240 -0.37445 -0.33166 -0.32408 -0.32389 -0.32064 -0.32011 -0.31586 0.00827 0.04698 0.05501 0.05935 0.08590 0.10161 0.11550 0.12082 0.12193 0.14390 0.14764 0.15617 0.15980 0.16533 0.17112 0.17926 0.18822 0.19697 0.20855 0.21793 0.23241 0.23881 0.24562 0.25245 0.26474 0.27122 0.27617 0.27996 0.28500 0.28854 0.32302 0.34183 0.35146 0.39991 0.42729 0.43999 0.47643 0.48820 0.49312 0.50272 0.51711 0.52078 0.54401 0.55201 0.55945 0.56755 0.57810 0.59368 0.61180 0.62317 0.63483 0.65070 0.67175 0.68008 0.69580 0.70351 0.73290 0.74685 0.77070 0.77802 0.78201 0.81067 0.82444 0.83577 0.84584 0.85540 0.86333 0.88350 0.88919 0.90087 0.91521 0.92655 0.93149 0.94322 0.95338 0.96586 0.97963 0.98581 1.00509 1.02040 1.03391 1.04138 1.04876 1.06259 1.07045 1.07569 1.08446 1.09268 1.09828 1.12428 1.12898 1.13946 1.14381 1.18107 1.19817 1.20993 1.22291 1.22675 1.24399 1.26172 1.28514 1.30028 1.30993 1.33476 1.35485 1.35762 1.37487 1.39458 1.43730 1.45485 1.47698 1.48682 1.50813 1.53437 1.54948 1.56371 1.57056 1.58166 1.59691 1.60781 1.60986 1.64752 1.66360 1.73641 1.75782 1.80900 1.83153 1.85784 1.89041 2.00978 2.04319 2.11827 2.17278 2.21052 2.22413 2.23744 2.28431 2.31336 2.68846 2.69128 2.72010 2.73049 2.75403 2.75484 2.77198 2.78296 2.83773 2.86250 2.88522 2.96386 3.09524 3.10086 3.12515 3.14362 3.15875 3.19318 3.21217 3.21584 3.22251 3.26939 3.27600 3.28669 3.29902 3.31218 3.32736 3.36785 3.40307 3.41664 3.43573 3.45021 3.47115 3.47431 3.48554 3.50277 3.51445 3.53746 3.55070 3.56227 3.58597 3.63179 3.77244 3.77318 3.82944 3.84715 3.90375 3.95752 4.01222 4.01910 4.02127 4.02398 4.04629 4.11106 4.14813 4.15862 4.17055 4.21661 4.23011 4.27107 4.29886 4.30083 4.33813 4.34857 4.36616 4.39149 4.63019 4.63121 4.64063 4.65074 4.65467 4.76352 4.83610 4.84371 4.85381 4.86392 4.88071 4.89437 5.00978 5.02521 5.03411 5.05431 5.07458 5.13175 5.14617 5.15498 5.16077 5.19983 5.21340 5.24974 5.26563 5.27431 5.29073 5.29528 5.30059 5.30423 5.32737 5.35485 5.38007 5.39393 5.39583 5.41464 5.42232 5.44034 5.44353 5.45917 5.47098 5.56727 5.56932 5.58085 5.58421 5.59052 5.60608 5.60647 5.61857 5.67624 5.69518 5.69906 5.72630 5.74530 5.77071 5.79031 5.82530 5.87336 5.88400 5.94212 6.92315 6.93294 6.95350 6.97281 6.98717 6.98912 7.00764 7.01235 7.04848 7.06318 7.08393 7.14365 14.35203 14.35444 14.37534 14.37935 14.38336 14.38484 14.38880 14.40188 14.40605 14.40759 14.41731 14.44219 14.45063 14.45749 14.46684 14.47040 14.48295 14.48759 14.66417 14.66490 14.67487 14.67914 14.68645 14.69406 15.05655 15.06040 15.06223 15.06950 15.07515 15.08650 49.99764 50.00374 50.00652 50.01660 50.05489 50.06881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.813337 0.409392 0.410101 0.494917 0.463083 0.298247 -0.767396 0.464537 -0.757687 0.302315 0.290616 0.488844 -0.765563 0.290310 -0.793525 0.295879 -0.813611 0.502876 -0.00000 -3.0163 4.8236 -0.0912 5.6898 -26.5906 -38.6441 -46.9346 -4.0595 -0.2402 6.1991 10.7991 -1.2543 -9.5448 -4.0595 -0.2402 6.1991 -31.2574 49.5215 0.2690 1.4933 3.6255 -1.3584 -6.4462 -1.1771 -0.0903 16.2012 -460.6896 -435.8336 -426.7194 -3.5079 -5.0372 -42.3647 22.6317 -1.2773 4.9134 -155.4637 -99.0829 -135.1244 42.9665 2.8006 3.9643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942875 RMSD=8.317e-09 Dipole=-1.1023173,1.7114576,-0.9310867 Quadrupole=7.3585091,1.1608213,-8.5193305,-2.825657,3.9293151,0.8760225 PG=C01 [X(H12O6)] 0 -0.6255974704 -1.8119113237 0.6119553714 0 -0.7713571576 -1.6285991636 -0.3394366841 0 -1.0476275017 -1.0457137328 1.054056726 0 2.0287919356 0.4972247902 0.156205345 0 -0.9604505371 0.0241317524 -1.6986333267 0 2.5519963017 -1.7086594442 0.423518602 0 -1.7147721246 0.5990089601 1.5760693155 0 -1.4364624713 1.0431472109 0.7463260903 0 -0.6854350114 1.5740203 -0.8085478835 0 -0.8944934844 2.4250550147 -1.212790835 0 -2.6789292716 0.5800056691 1.5415426711 0 0.2884777339 1.5809267588 -0.6358749635 0 -1.0126753938 -0.8997139749 -2.0259055886 0 -1.9306084676 -1.0193219711 -2.2984615534 0 1.9769146285 1.3740078493 -0.2934787717 0 2.2676851676 2.0157660752 0.3660526848 0 2.0035872604 -1.0864188294 0.9167360554 0 1.076310052 -1.4055815589 0.7996201523