Gaussian 16 GINC-CIBELES2-027 LAMSABHI Optimization 6Agua-solo CONF29 gas 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 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6303,-2.2012;-1.2038,-.1143,-1.553; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212852/Gau-26287.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212852/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF29 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF29 gas 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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 1.0032 0.9588 1.8371 1.8572 1.592 0.9578 0.974 1.861 0.9578 0.997 0.9593 1.626 0.9585 0.9945 1.655 0.9723 1.9132 0.9739 0.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 16 13 2 2 8 8 8 10 5 5 12 13 4 4 5 6 6 14 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 18 3 16 18 16 18 18 15 8 11 11 10 12 12 12 14 14 17 5 16 16 14 18 18 17 106.3911 104.7393 99.9102 120.8347 126.9637 94.6358 163.8843 108.3327 112.5734 104.8859 114.3721 106.1609 105.7441 104.4448 104.0573 106.5771 161.7159 113.5104 105.8756 98.0009 112.8005 105.9246 98.746 164.1988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 1 7 9 1 1 7 9 1 2 8 12 16 2 8 12 16 7 9 13 15 7 9 13 15 5 4 1 9 5 4 1 9 -1 -1 -1 -1 -2 -2 -2 -2 176.5442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4118 171.7401 170.4414 181.9764 186.8265 177.2179 169.699 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 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 15 15 13 13 2 2 11 11 8 8 10 10 5 12 13 13 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 9 9 9 9 13 13 14 14 17 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 13 13 15 15 9 9 9 9 13 13 13 13 14 14 17 17 18 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 12 14 4 16 10 12 10 12 5 14 5 14 17 17 6 18 1 1 -162.6727 82.6859 -32.9116 -147.553 63.8431 -50.7983 176.2128 61.7238 -62.1532 -176.6423 75.9349 -38.5542 -60.1914 -179.5324 45.6687 -67.1728 44.4327 -113.4545 -2.2074 99.5521 -16.5012 -142.155 101.7918 61.417 -47.0143 -58.3222 -166.7535 -30.5413 79.5085 101.4657 -9.9913 -124.456 -7.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 297.2168475890 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= 3.56D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00136 0.00211 0.00488 0.00605 0.00769 0.00941 0.01132 0.01565 0.01625 0.02106 0.02348 0.02599 0.02977 0.03520 0.04121 0.04920 0.04986 0.05341 0.05555 0.05760 0.05971 0.06506 0.06999 0.07918 0.07958 0.08561 0.09291 0.09515 0.10091 0.10398 0.11211 0.13561 0.16029 0.18476 0.19358 0.44821 0.45654 0.47834 0.49732 0.50282 0.51428 0.51933 0.55730 0.55773 0.55899 0.55945 0.56921 -7.43997849e-08 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 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 1.88772 1.81764 3.50943 3.53448 3.11918 1.81579 1.84285 3.53595 1.81590 1.87570 1.81776 3.17513 1.81593 1.87751 3.19741 1.84144 3.59231 1.84532 1.84321 1.85656 1.85894 1.75539 2.10419 2.22498 1.61375 2.80204 1.91582 2.04394 1.83800 2.14549 1.87800 1.86170 1.85860 1.80969 1.89365 2.78313 2.21298 1.86223 1.77615 2.19178 1.86212 1.80336 2.80669 3.05254 3.08533 2.98353 2.90738 3.17261 3.28097 3.14060 3.00074 -2.83021 1.38185 -0.55140 -2.62253 1.10103 -0.97010 -2.87595 1.09872 -0.74478 -3.05330 1.65206 -0.65646 -0.84754 -2.94719 1.02520 -1.03483 0.96133 -2.36876 -0.24843 1.91653 -0.24927 -2.19918 1.91821 1.07224 -0.83754 -1.23020 -3.13997 -0.72748 1.24345 2.17415 0.04197 -2.72578 -0.38621 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00006 -0.00001 -0.00045 0.00007 0.00020 -0.00000 0.00003 -0.00033 -0.00000 0.00009 -0.00001 -0.00078 0.00001 0.00004 -0.00013 0.00003 -0.00075 0.00002 -0.00001 0.00016 -0.00007 -0.00022 -0.00001 0.00005 0.00004 0.00012 0.00037 0.00060 0.00008 -0.00005 -0.00015 -0.00004 -0.00010 0.00003 -0.00009 0.00003 -0.00048 -0.00001 -0.00002 0.00008 0.00005 0.00015 -0.00023 -0.00026 -0.00019 0.00003 -0.00001 0.00007 -0.00017 -0.00007 0.00008 0.00009 -0.00065 0.00015 -0.00058 0.00007 -0.00067 -0.00050 0.00007 -0.00039 0.00019 -0.00028 0.00030 0.00086 0.00083 0.00077 0.00042 0.00029 -0.00029 -0.00066 -0.00074 -0.00040 0.00027 0.00061 0.00020 0.00024 0.00042 0.00046 0.00009 -0.00005 0.00081 0.00053 -0.00135 -0.00113 0.00003 0.00001 -0.00001 -0.00002 -0.00014 0.00001 -0.00001 0.00013 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00000 0.00008 0.00001 -0.00010 0.00000 0.00001 -0.00003 0.00009 0.00007 -0.00009 -0.00003 0.00003 0.00002 -0.00010 -0.00021 -0.00004 -0.00001 -0.00019 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00010 0.00004 0.00013 0.00005 -0.00000 0.00007 -0.00004 -0.00007 0.00020 0.00019 -0.00016 -0.00012 -0.00013 0.00001 -0.00015 -0.00018 0.00008 -0.00028 -0.00002 -0.00021 0.00005 -0.00005 0.00002 -0.00003 0.00004 -0.00012 -0.00004 0.00006 0.00005 0.00017 0.00007 -0.00002 -0.00005 0.00007 0.00004 0.00024 -0.00024 -0.00004 -0.00016 -0.00013 -0.00003 -0.00000 0.00004 -0.00004 0.00008 -0.00001 -0.00019 -0.00009 -0.00003 -0.00001 -0.00046 0.00005 0.00006 0.00000 0.00001 -0.00020 0.00000 0.00010 -0.00001 -0.00080 0.00001 0.00004 -0.00006 0.00004 -0.00085 0.00003 -0.00000 0.00013 0.00002 -0.00015 -0.00010 0.00001 0.00007 0.00014 0.00027 0.00038 0.00004 -0.00006 -0.00034 -0.00007 -0.00014 0.00001 -0.00015 -0.00001 -0.00058 0.00003 0.00012 0.00012 0.00005 0.00021 -0.00027 -0.00033 0.00002 0.00022 -0.00016 -0.00005 -0.00030 -0.00007 -0.00007 -0.00009 -0.00057 -0.00013 -0.00061 -0.00014 -0.00062 -0.00055 0.00010 -0.00042 0.00023 -0.00040 0.00025 0.00092 0.00088 0.00094 0.00049 0.00027 -0.00034 -0.00059 -0.00070 -0.00016 0.00002 0.00057 0.00004 0.00011 0.00039 0.00046 0.00012 -0.00009 0.00089 0.00052 -0.00154 -0.00122 1.88769 1.81764 3.50897 3.53454 3.11925 1.81579 1.84286 3.53575 1.81591 1.87581 1.81776 3.17432 1.81593 1.87755 3.19735 1.84148 3.59147 1.84535 1.84321 1.85668 1.85895 1.75523 2.10409 2.22500 1.61382 2.80219 1.91610 2.04432 1.83804 2.14543 1.87766 1.86163 1.85846 1.80970 1.89350 2.78312 2.21239 1.86226 1.77627 2.19191 1.86217 1.80357 2.80641 3.05221 3.08535 2.98375 2.90722 3.17255 3.28067 3.14053 3.00067 -2.83031 1.38127 -0.55153 -2.62313 1.10089 -0.97072 -2.87650 1.09882 -0.74520 -3.05307 1.65166 -0.65621 -0.84662 -2.94630 1.02613 -1.03435 0.96159 -2.36910 -0.24902 1.91583 -0.24942 -2.19915 1.91878 1.07228 -0.83742 -1.22981 -3.13952 -0.72735 1.24337 2.17504 0.04249 -2.72732 -0.38743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001423 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.607372e-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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 0.9989 0.9619 1.8571 1.8704 1.6506 0.9609 0.9752 1.8711 0.9609 0.9926 0.9619 1.6802 0.9609 0.9935 1.692 0.9744 1.901 0.9765 0.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 16 13 2 2 8 8 8 10 5 5 12 13 4 4 5 6 6 14 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 18 3 16 18 16 18 18 15 8 11 11 10 12 12 12 14 14 17 5 16 16 14 18 18 17 106.3728 106.5092 100.5762 120.5611 127.482 92.4611 160.5453 109.7686 117.1091 105.3096 122.9276 107.6016 106.6678 106.49 103.6875 108.4983 159.4616 126.7942 106.6977 101.7661 125.5798 106.6914 103.3249 160.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 7 9 1 1 7 9 2 8 12 16 2 8 12 7 9 13 15 7 9 13 5 4 1 9 5 4 1 -1 -1 -1 -1 -2 -2 -2 174.8975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7765 170.9439 166.5805 181.7769 187.9856 179.9429 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 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 15 15 13 13 2 2 11 11 8 8 10 10 5 12 13 13 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 9 9 9 9 13 13 14 14 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 13 13 15 15 9 9 9 9 13 13 13 13 14 14 17 17 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 12 14 4 16 10 12 10 12 5 14 5 14 17 17 6 18 1 -162.1593 79.1739 -31.5931 -150.2598 63.0844 -55.5824 -164.7797 62.952 -42.6727 -174.941 94.6559 -37.6125 -48.5605 -168.8614 58.7394 -59.2916 55.0799 -135.72 -14.2341 109.8093 -14.2819 -126.0035 109.9053 61.4348 -47.9873 -70.4852 -179.9073 -41.6815 71.2445 124.5697 2.4048 -156.1755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143622836 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:-1.7302,.8625,-.0636;-1.5642,.1833,.6558;-2.5989,1.2304,.107;.6026,2.9454,-.8539;1.5482,.7426,-.617;-.7693,-.1565,-3.0303;-1.2154,-.9308,1.7382;-.2311,-1.0883,1.7201;1.3515,-1.3812,1.4886;1.93,-.9497,2.1193;-1.605,-1.7821,1.5291;1.5786,-.9903,.6028;1.7654,-.1827,-.8297;1.0374,-.4696,-1.4068;.658,2.3065,-.1425;-.236,1.9312,-.0512;-.6956,-.6304,-2.2012;-1.2038,-.1143,-1.553; 0.000000 1.003205 0.000000 0.958752 1.571136 0.000000 3.225684 3.821450 3.756896 0.000000 3.326945 3.408801 4.238044 2.408872 0.000000 3.280648 3.786068 3.887583 4.029946 3.464521 0.000000 2.593726 1.591992 3.040741 5.004914 3.998108 4.851452 0.000000 3.038855 2.127652 3.685870 4.857111 3.461269 4.870734 0.996997 0.000000 4.115820 3.412056 4.933072 4.976705 2.997124 5.139755 2.618002 1.625997 0.000000 4.631031 3.954119 5.414263 5.076851 3.239963 5.867998 3.168469 2.202011 0.958495 0.000000 3.089704 2.151066 3.476450 5.736008 4.574172 4.912124 0.959271 1.550996 2.983832 3.679356 0.000000 3.850327 3.355174 4.757034 4.308656 2.119409 4.405313 3.016458 2.129075 0.994463 1.557225 3.408886 0.000000 3.728072 3.664248 4.682077 3.337394 0.974014 3.356765 4.004819 3.362647 2.642303 3.051529 4.413796 1.654987 0.000000 3.352307 3.383585 4.290020 3.486682 1.534320 2.449000 3.895977 3.430669 3.051688 3.668899 4.162291 2.145357 0.972305 0.000000 2.791932 3.175435 3.439183 0.957820 1.860953 4.054919 4.186486 3.972948 4.091461 4.163734 4.963070 3.503079 2.809730 3.073865 0.000000 1.837087 2.306316 2.469749 1.541489 2.217227 3.676586 3.514569 3.500703 3.982803 4.207432 4.261469 3.500777 3.013324 3.036863 0.973877 0.000000 2.805042 3.094982 3.523181 4.035689 3.070747 0.957753 3.984877 3.975220 4.285863 5.065841 4.008603 3.628222 2.852727 1.913156 3.833461 3.375653 0.000000 1.857221 2.257656 2.551446 3.621256 3.030501 1.540458 3.390946 3.550786 4.169583 4.899438 3.527301 3.627197 3.056814 2.273886 3.363886 2.715818 0.972036 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:-.868,1.6477,-.4407;.1301,1.6622,-.3409;-1.123,2.5232,-.737;-2.2843,-.8536,-1.9044;-.597,-1.6678,-.3902;-2.3759,.0797,2.0149;1.7062,1.5898,-.1282;1.9755,.6301,-.1032;2.2749,-.9565,.0881;2.6168,-1.3917,-.6945;1.98,1.9447,.7199;1.3961,-1.3839,.2723;-.1651,-1.9034,.4504;-.5808,-1.3142,1.1027;-1.3378,-.7341,-1.8194;-1.2132,.167,-1.4718;-1.4336,.2034,1.8964;-1.3374,.8294,1.159; 1.5762804 1.3736739 1.1882693 -19.14541 -19.13194 -19.13193 -19.13036 -19.12062 -19.10881 -1.04274 -1.02559 -1.02341 -1.02207 -1.00732 -0.99363 -0.56664 -0.54695 -0.54570 -0.54325 -0.53369 -0.52065 -0.45045 -0.42933 -0.40380 -0.39926 -0.39443 -0.36921 -0.34592 -0.33002 -0.32610 -0.32417 -0.32139 -0.30620 -0.00697 0.03125 0.03800 0.04207 0.06154 0.09717 0.11257 0.11709 0.12163 0.13324 0.14350 0.14562 0.15465 0.16487 0.16628 0.18734 0.19609 0.19894 0.20674 0.21980 0.23241 0.24051 0.24378 0.24892 0.26585 0.26724 0.27410 0.28611 0.29502 0.30605 0.31635 0.36322 0.36966 0.41235 0.41643 0.43590 0.48049 0.48636 0.50939 0.51103 0.54004 0.55020 0.57861 0.59215 0.60202 0.62557 0.62898 0.64098 0.89994 0.91665 0.93826 0.96080 0.97745 0.98928 1.01563 1.01911 1.03212 1.03461 1.03703 1.06296 1.07109 1.07687 1.08028 1.09355 1.09804 1.11706 1.19318 1.22366 1.23117 1.24366 1.27543 1.28633 1.30050 1.32499 1.34683 1.35435 1.36608 1.37729 1.39566 1.43995 1.45738 1.47938 1.49402 1.54157 1.56377 1.58494 1.61965 1.62721 1.66126 1.66758 1.69217 1.70875 1.74719 1.76681 1.82262 1.83893 2.00390 2.01547 2.02189 2.02542 2.04383 2.21000 2.26740 2.28320 2.30245 2.31370 2.35485 2.41455 2.50779 2.51645 2.53630 2.55334 2.58214 2.64573 2.66981 2.69823 2.74954 2.75833 2.77200 2.80920 3.05094 3.07928 3.09819 3.10858 3.12381 3.12960 3.13889 3.14965 3.16794 3.17572 3.18047 3.21546 3.30063 3.30838 3.31127 3.32433 3.32643 3.37514 3.63503 3.67590 3.69727 3.71721 3.74237 3.78136 3.88568 3.89317 3.89797 3.91664 3.92579 3.94594 4.97225 4.98056 4.99454 5.01024 5.02194 5.03722 5.34965 5.35594 5.37441 5.39780 5.45232 5.49302 5.65354 5.66417 5.67758 5.68328 5.69971 5.71484 49.85854 49.87684 49.88683 49.91081 49.93276 49.95864 1-A. -2.8594 2.7950 -0.8479 4.0874 -30.1218 -39.2948 -44.5411 -2.0107 -0.1334 3.0152 7.8641 -1.3089 -6.5552 -2.0107 -0.1334 3.0152 -35.0733 33.0567 0.1748 -3.2450 -4.3771 -4.9213 -3.3914 1.8542 -6.0921 13.7206 -491.1444 -446.9629 -386.2108 2.6250 -21.8876 -29.6149 13.1153 -1.1842 -12.6693 -152.3579 -106.0890 -128.6256 35.7060 16.6492 3.7914 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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6492,-.6304,-2.1782;-1.1976,-.0715,-1.5968; 0.000000 0.998936 0.000000 0.961855 1.569946 0.000000 3.328385 3.899532 3.824896 0.000000 3.419029 3.516606 4.329892 2.564797 0.000000 3.371605 3.825275 3.965400 4.580137 3.673712 0.000000 2.646783 1.650601 3.106348 5.080509 4.104193 4.863959 0.000000 3.098818 2.194984 3.751370 4.944355 3.578320 4.913557 0.992580 0.000000 4.195570 3.506687 5.022063 5.068967 3.071364 5.201233 2.665769 1.680204 0.000000 4.864241 4.193143 5.663303 5.298408 3.421531 6.030747 3.321850 2.345595 0.960947 0.000000 3.205521 2.257609 3.593953 5.897233 4.740062 4.967438 0.961920 1.553928 3.044816 3.783568 0.000000 3.938774 3.456078 4.850541 4.425762 2.179578 4.521969 3.076287 2.195407 0.993538 1.567870 3.515336 0.000000 3.800897 3.747525 4.756711 3.519446 0.975192 3.522103 4.073967 3.443083 2.677718 3.138848 4.551789 1.691995 0.000000 3.435835 3.477090 4.375876 3.712132 1.533059 2.581234 3.984032 3.526296 3.100205 3.763375 4.335530 2.204228 0.974448 0.000000 2.809803 3.193747 3.462964 0.960873 1.871146 4.285959 4.218213 4.011420 4.118792 4.371728 5.044116 3.514949 2.809498 3.070939 0.000000 1.857112 2.345439 2.488075 1.554356 2.280336 3.861019 3.592960 3.590948 4.072831 4.481791 4.388235 3.577690 3.058804 3.074739 0.976504 0.000000 2.809910 3.082274 3.545242 4.270081 3.051380 0.960935 3.977931 3.968210 4.260995 5.108172 4.108126 3.628321 2.834173 1.900969 3.794550 3.342506 0.000000 1.870368 2.276401 2.571555 3.816873 3.066571 1.553440 3.449713 3.615897 4.230360 5.055692 3.690098 3.704701 3.098461 2.328032 3.339852 2.691738 0.975385 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:-.9678,1.6623,-.3979;.0265,1.7206,-.321;-1.2696,2.5318,-.6771;-2.259,-.8579,-2.147;-.6073,-1.7377,-.3931;-2.2284,.1264,2.326;1.6668,1.6698,-.1444;1.9756,.7265,-.1457;2.3203,-.909,.026;2.7901,-1.4167,-.6411;2.0336,2.056,.6566;1.462,-1.3812,.1914;-.1149,-1.9499,.4215;-.5457,-1.4004,1.1011;-1.3767,-.7483,-1.7824;-1.3302,.1608,-1.4289;-1.3608,.1129,1.9131;-1.3833,.7698,1.1925; 1.5406715 1.3605987 1.1577595 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= 4.31D-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 -1.12495714e+00 1.09965058e+00 -3.33601279e-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 0.002783621 0.000123440 -0.002052680 -0.001062318 0.000066983 0.001003943 -0.002926692 0.001499931 0.000386700 -0.000158064 0.003524517 -0.002058963 -0.000124263 0.002703529 -0.000109946 -0.001087207 0.001099262 -0.003829270 -0.000220839 0.001337278 0.000422354 0.000248036 -0.001058637 0.000549515 -0.001360710 -0.001026138 0.000421590 0.003013569 0.000381120 0.002486699 -0.001706754 -0.003219877 0.000480004 0.001548703 0.000141515 -0.000660390 0.001909617 -0.001710617 0.000576146 -0.001805856 -0.000751335 -0.002516299 0.003693890 -0.002367303 0.001537327 -0.003805610 -0.000416833 -0.000109605 0.003873445 -0.002945437 0.001623165 -0.002812570 0.002618603 0.001849711 0.003873445 0.001935840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842524128330 -458.842524656662 -0.000000528332 -458.842524651251 0.000000005411 -458.842524667061 -0.000000015810 -458.842524667169 -0.000000000108 -458.842524667172 -0.000000000003 -458.842524667 6 4.573805497462e+02 -1.674136636723e+03 4.636953369502e+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) PT3979.500S Fri Sep 30 02:17:12 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 -0.755046 0.433613 0.300703 0.259172 0.352947 0.260355 -0.668652 0.418998 -0.698967 0.264228 0.257771 0.429679 -0.671501 0.347751 -0.621482 0.358476 -0.622982 0.354938 -0.00000 -19.14590 -19.12907 -19.12824 -19.12763 -19.11563 -19.10167 -1.03868 -1.01923 -1.01747 -1.01602 -1.00192 -0.98615 -0.56390 -0.54354 -0.54285 -0.53995 -0.52720 -0.51195 -0.44453 -0.42539 -0.39900 -0.39693 -0.38543 -0.36006 -0.34476 -0.32588 -0.32164 -0.32109 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11453 0.11815 0.12671 0.12937 0.14233 0.14556 0.16196 0.16490 0.16882 0.18937 0.19945 0.20315 0.21340 0.22002 0.22987 0.23937 0.24497 0.25533 0.26846 0.27483 0.27788 0.28015 0.29279 0.30568 0.31157 0.35362 0.35846 0.38140 0.41150 0.43366 0.49147 0.49455 0.50187 0.51698 0.54189 0.55795 0.56973 0.59106 0.60582 0.60888 0.62517 0.64276 0.90822 0.92700 0.94139 0.96047 0.99685 0.99946 1.01203 1.01999 1.02943 1.03385 1.03750 1.06092 1.07255 1.07493 1.08038 1.08863 1.08947 1.11740 1.19965 1.22818 1.23516 1.26254 1.29040 1.30473 1.31902 1.32624 1.34796 1.34989 1.36699 1.37231 1.40505 1.42911 1.44341 1.47103 1.49271 1.52345 1.54241 1.57314 1.61118 1.61988 1.65567 1.67237 1.69033 1.71201 1.76090 1.76424 1.82976 1.83814 2.00656 2.01481 2.02660 2.03029 2.03958 2.21640 2.25418 2.28488 2.30240 2.31256 2.33081 2.40422 2.44354 2.46671 2.49780 2.50880 2.52397 2.63823 2.65311 2.69455 2.73888 2.74201 2.75542 2.79218 3.05875 3.08784 3.09516 3.10949 3.12641 3.13190 3.13821 3.14623 3.16036 3.16963 3.19611 3.21681 3.29543 3.30574 3.31186 3.31644 3.33501 3.36694 3.66480 3.68371 3.70020 3.71759 3.72762 3.76350 3.88114 3.89294 3.89452 3.91115 3.92628 3.93800 4.96805 4.97900 4.98944 4.99245 5.00991 5.03312 5.36006 5.36451 5.37464 5.39630 5.45888 5.47582 5.64132 5.64931 5.65505 5.67642 5.68544 5.69283 49.85829 49.87102 49.88391 49.90615 49.92772 49.95246 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 -0.730169 0.425153 0.297830 0.271279 0.346029 0.273805 -0.664393 0.414002 -0.700066 0.269584 0.257698 0.416907 -0.654387 0.341447 -0.636206 0.356134 -0.633511 0.348862 -0.00000 -1.10850490e+00 1.19441635e+00 -2.61246626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8175 3.0359 -0.6640 4.1948 -28.7302 -38.5339 -40.5956 -3.2280 -0.1127 3.9733 7.2230 -2.5806 -4.6424 -3.2280 -0.1127 3.9733 -23.5940 33.9008 1.9118 -2.2088 -2.6892 -5.2913 -15.4205 0.9144 -5.2270 11.5330 -490.1374 -463.8201 -343.1552 -10.7812 -19.0612 -31.8680 16.6466 -5.7199 -2.0512 -143.3104 -88.1035 -130.7274 40.3263 18.2381 3.8915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8425247 4.784E-9 1.247E-5 0.1217716,-0.1110392,-0.0107325,-0.2687536,4.3482306,-4.2090733 C01 [X(H12O6)] -1.3600954 0.8515831 -0.3854996 0.000018622 -0.000009763 0.000004338 -0.000007164 -0.000010423 0.000008376 0.000000190 0.000004146 -0.000000531 0.000010126 -0.000003542 -0.000011195 -0.000002089 -0.000003337 -0.000000145 -0.000006536 -0.000002393 -0.000000360 -0.000012848 0.000010777 0.000002246 0.000030676 -0.000002705 -0.000018779 -0.000005887 -0.000007063 0.000025189 0.000006268 -0.000000477 -0.000005212 0.000000145 -0.000000234 -0.000002238 -0.000019711 0.000004905 -0.000003543 0.000018242 0.000020236 -0.000007558 -0.000017125 -0.000019136 -0.000006972 -0.000008969 -0.000006843 0.000012905 -0.000017038 0.000010116 0.000002582 0.000028519 0.000000610 0.000023833 -0.000015422 0.000015126 -0.000022935 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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6491,-.6304,-2.1782;-1.1976,-.0715,-1.5968; Gaussian 16 GINC-CIBELES2-027 LAMSABHI Optimization 6Agua-solo CONF29 gas 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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6492,-.6304,-2.1782;-1.1976,-.0715,-1.5968; Optimization 6Agua-solo CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/gas/CONF29/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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 16 18 7 15 13 15 17 8 11 9 10 12 13 14 17 16 18 0.9989 0.9619 1.8571 1.8704 1.6506 0.9609 0.9752 1.8711 0.9609 0.9926 0.9619 1.6802 0.9609 0.9935 1.692 0.9744 1.901 0.9765 0.9754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 16 13 2 2 8 8 8 10 5 5 12 13 4 4 5 6 6 14 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 18 3 16 18 16 18 18 15 8 11 11 10 12 12 12 14 14 17 5 16 16 14 18 18 17 106.3728 106.5092 100.5762 120.5611 127.482 92.4611 160.5453 109.7686 117.1091 105.3096 122.9276 107.6016 106.6678 106.49 103.6875 108.4983 159.4616 126.7942 106.6977 101.7661 125.5798 106.6914 103.3249 160.8112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 1 7 9 1 1 7 9 1 2 8 12 16 2 8 12 16 7 9 13 15 7 9 13 15 5 4 1 9 5 4 1 9 -1 -1 -1 -1 -2 -2 -2 -2 174.8975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7765 170.9439 166.5805 181.7769 187.9856 179.9429 171.9297 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 3 3 16 16 18 18 2 2 3 3 18 18 2 3 16 15 15 13 13 2 2 11 11 8 8 10 10 5 12 13 13 6 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 9 9 9 9 13 13 14 14 17 17 7 7 7 7 7 7 15 15 15 15 15 15 18 18 18 13 13 15 15 9 9 9 9 13 13 13 13 14 14 17 17 18 18 8 11 8 11 8 11 4 5 4 5 4 5 17 17 17 12 14 4 16 10 12 10 12 5 14 5 14 17 17 6 18 1 1 -162.1593 79.1739 -31.5931 -150.2598 63.0844 -55.5824 -164.7797 62.952 -42.6727 -174.941 94.6559 -37.6125 -48.5605 -168.8614 58.7394 -59.2916 55.0799 -135.72 -14.2341 109.8093 -14.2819 -126.0035 109.9053 61.4348 -47.9873 -70.4852 -179.9073 -41.6815 71.2445 124.5697 2.4048 -156.1755 -22.128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00033 0.00048 0.00062 0.00098 0.00139 0.00276 0.00362 0.00477 0.00527 0.00558 0.00749 0.00789 0.00990 0.01076 0.01122 0.01228 0.01283 0.01307 0.01394 0.01492 0.01731 0.01915 0.02018 0.02057 0.02293 0.02388 0.02587 0.02763 0.02968 0.04679 0.05332 0.06494 0.06950 0.07799 0.08191 0.40427 0.41664 0.43251 0.45292 0.45764 0.47779 0.48572 0.54013 0.54053 0.54354 0.54357 0.54387 Angle between quadratic step and forces= 70.34 degrees. 1 2 3 0.00176176 0.00000486 0.00000000 0.00000800 0.00000190 0.00000190 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 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 1.88772 1.81764 3.50943 3.53448 3.11918 1.81579 1.84285 3.53595 1.81590 1.87570 1.81776 3.17513 1.81593 1.87751 3.19741 1.84144 3.59231 1.84532 1.84321 1.85656 1.85894 1.75539 2.10419 2.22498 1.61375 2.80204 1.91582 2.04394 1.83800 2.14549 1.87800 1.86170 1.85860 1.80969 1.89365 2.78313 2.21298 1.86223 1.77615 2.19178 1.86212 1.80336 2.80669 3.05254 3.08533 2.98353 2.90738 3.17261 3.28097 3.14060 3.00074 -2.83021 1.38185 -0.55140 -2.62253 1.10103 -0.97010 -2.87595 1.09872 -0.74478 -3.05330 1.65206 -0.65646 -0.84754 -2.94719 1.02520 -1.03483 0.96133 -2.36876 -0.24843 1.91653 -0.24927 -2.19918 1.91821 1.07224 -0.83754 -1.23020 -3.13997 -0.72748 1.24345 2.17415 0.04197 -2.72578 -0.38621 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00063 0.00022 -0.00054 0.00003 0.00006 -0.00046 -0.00001 0.00010 0.00001 -0.00066 0.00000 0.00004 -0.00002 0.00002 -0.00086 0.00005 -0.00001 0.00003 0.00019 -0.00022 -0.00097 0.00092 0.00010 0.00159 0.00050 -0.00048 -0.00007 0.00059 -0.00095 -0.00004 -0.00031 -0.00006 -0.00059 -0.00037 -0.00518 -0.00009 -0.00016 0.00286 0.00022 0.00169 -0.00242 0.00006 0.00028 0.00019 -0.00052 -0.00002 -0.00017 -0.00014 0.00020 0.00141 0.00142 0.00034 0.00035 0.00044 0.00045 -0.00784 -0.00119 -0.00847 -0.00182 -0.00764 -0.00100 0.00319 0.00276 0.00339 -0.00189 -0.00271 0.00604 0.00211 -0.00046 -0.00003 -0.00078 -0.00034 -0.00106 -0.00066 -0.00114 -0.00073 0.00162 0.00099 0.00523 0.00115 -0.00827 -0.00357 0.00008 0.00000 -0.00063 0.00022 -0.00054 0.00003 0.00006 -0.00046 -0.00001 0.00010 0.00001 -0.00066 0.00000 0.00004 -0.00002 0.00002 -0.00086 0.00005 -0.00001 0.00003 0.00020 -0.00022 -0.00097 0.00092 0.00010 0.00159 0.00050 -0.00048 -0.00007 0.00059 -0.00095 -0.00004 -0.00031 -0.00006 -0.00059 -0.00037 -0.00518 -0.00010 -0.00016 0.00286 0.00021 0.00169 -0.00241 0.00006 0.00028 0.00019 -0.00052 -0.00002 -0.00017 -0.00014 0.00020 0.00141 0.00142 0.00034 0.00035 0.00044 0.00045 -0.00784 -0.00119 -0.00847 -0.00182 -0.00764 -0.00100 0.00319 0.00276 0.00339 -0.00189 -0.00271 0.00603 0.00212 -0.00046 -0.00003 -0.00078 -0.00034 -0.00106 -0.00066 -0.00114 -0.00073 0.00162 0.00099 0.00523 0.00115 -0.00827 -0.00357 1.88780 1.81765 3.50880 3.53470 3.11865 1.81581 1.84291 3.53550 1.81589 1.87580 1.81777 3.17446 1.81593 1.87755 3.19738 1.84146 3.59145 1.84537 1.84320 1.85659 1.85913 1.75516 2.10321 2.22590 1.61385 2.80364 1.91632 2.04346 1.83793 2.14609 1.87705 1.86167 1.85829 1.80962 1.89306 2.78276 2.20779 1.86213 1.77599 2.19464 1.86233 1.80504 2.80427 3.05259 3.08561 2.98373 2.90686 3.17258 3.28080 3.14046 3.00094 -2.82880 1.38327 -0.55106 -2.62218 1.10147 -0.96965 -2.88379 1.09753 -0.75325 -3.05512 1.64441 -0.65746 -0.84435 -2.94443 1.02858 -1.03672 0.95862 -2.36273 -0.24632 1.91607 -0.24929 -2.19995 1.91787 1.07118 -0.83820 -1.23133 -3.14071 -0.72586 1.24444 2.17939 0.04312 -2.73404 -0.38977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.007802 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984078e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2320473596 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) -0.0138220003 0.000000 0.998936 0.000000 0.961855 1.569946 0.000000 3.328385 3.899532 3.824896 0.000000 3.419029 3.516606 4.329892 2.564797 0.000000 3.371605 3.825275 3.965400 4.580137 3.673712 0.000000 2.646783 1.650601 3.106348 5.080509 4.104193 4.863959 0.000000 3.098818 2.194984 3.751370 4.944355 3.578320 4.913557 0.992580 0.000000 4.195570 3.506687 5.022063 5.068967 3.071364 5.201233 2.665769 1.680204 0.000000 4.864241 4.193143 5.663303 5.298408 3.421531 6.030747 3.321850 2.345595 0.960947 0.000000 3.205521 2.257609 3.593953 5.897233 4.740062 4.967438 0.961920 1.553928 3.044816 3.783568 0.000000 3.938774 3.456078 4.850541 4.425762 2.179578 4.521969 3.076287 2.195407 0.993538 1.567870 3.515336 0.000000 3.800897 3.747525 4.756711 3.519446 0.975192 3.522103 4.073967 3.443083 2.677718 3.138848 4.551789 1.691995 0.000000 3.435835 3.477090 4.375876 3.712132 1.533059 2.581234 3.984032 3.526296 3.100205 3.763375 4.335530 2.204228 0.974448 0.000000 2.809803 3.193747 3.462964 0.960873 1.871146 4.285959 4.218213 4.011420 4.118792 4.371728 5.044116 3.514949 2.809498 3.070939 0.000000 1.857112 2.345439 2.488075 1.554356 2.280336 3.861019 3.592960 3.590948 4.072831 4.481791 4.388235 3.577690 3.058804 3.074739 0.976504 0.000000 2.809910 3.082274 3.545242 4.270081 3.051380 0.960935 3.977931 3.968210 4.260995 5.108172 4.108126 3.628321 2.834173 1.900969 3.794550 3.342506 0.000000 1.870368 2.276401 2.571555 3.816873 3.066571 1.553440 3.449713 3.615897 4.230360 5.055692 3.690098 3.704701 3.098461 2.328032 3.339852 2.691738 0.975385 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:-.9678,1.6623,-.3979;.0265,1.7206,-.321;-1.2696,2.5318,-.6771;-2.259,-.8579,-2.147;-.6073,-1.7377,-.3931;-2.2284,.1264,2.326;1.6668,1.6698,-.1444;1.9756,.7265,-.1457;2.3203,-.909,.026;2.7901,-1.4167,-.6411;2.0336,2.056,.6566;1.462,-1.3812,.1914;-.1149,-1.9499,.4215;-.5457,-1.4004,1.1011;-1.3767,-.7483,-1.7824;-1.3302,.1608,-1.4289;-1.3608,.1129,1.9131;-1.3833,.7698,1.1925; 1.5406715 1.3605987 1.1577595 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= 4.31D-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 -458.842524667174 -458.842524667 1 4.573805501180e+02 -1.674136634317e+03 4.636953341725e+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 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.59D+01 1.37D+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= 1.11D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.67D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.88D-05 1.15D-03. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.17D-08 2.46D-05. 31 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.63D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.76D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 304 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.868 -0.608 53.351 -0.005 0.441 49.713 62.606 -1.006 61.244 0.058 0.909 58.653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1314.800S Fri Sep 30 02:20:09 2022 -19.14590 -19.12907 -19.12824 -19.12763 -19.11563 -19.10168 -1.03868 -1.01923 -1.01747 -1.01602 -1.00192 -0.98615 -0.56390 -0.54354 -0.54285 -0.53995 -0.52720 -0.51195 -0.44453 -0.42539 -0.39900 -0.39693 -0.38543 -0.36006 -0.34476 -0.32588 -0.32164 -0.32109 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11453 0.11815 0.12671 0.12937 0.14233 0.14556 0.16196 0.16490 0.16882 0.18937 0.19945 0.20315 0.21340 0.22002 0.22987 0.23937 0.24497 0.25533 0.26846 0.27483 0.27788 0.28015 0.29279 0.30568 0.31157 0.35362 0.35846 0.38140 0.41150 0.43366 0.49147 0.49455 0.50187 0.51698 0.54189 0.55795 0.56973 0.59106 0.60582 0.60888 0.62517 0.64276 0.90822 0.92700 0.94139 0.96047 0.99685 0.99946 1.01203 1.01999 1.02943 1.03385 1.03750 1.06092 1.07255 1.07493 1.08038 1.08863 1.08947 1.11740 1.19965 1.22818 1.23516 1.26254 1.29040 1.30473 1.31902 1.32624 1.34796 1.34989 1.36699 1.37231 1.40505 1.42911 1.44341 1.47103 1.49271 1.52345 1.54241 1.57314 1.61118 1.61988 1.65567 1.67237 1.69033 1.71201 1.76090 1.76424 1.82976 1.83814 2.00656 2.01481 2.02660 2.03029 2.03958 2.21640 2.25418 2.28488 2.30240 2.31256 2.33081 2.40422 2.44354 2.46671 2.49780 2.50880 2.52397 2.63823 2.65311 2.69455 2.73888 2.74201 2.75542 2.79218 3.05875 3.08784 3.09516 3.10949 3.12641 3.13190 3.13821 3.14623 3.16036 3.16963 3.19611 3.21681 3.29543 3.30574 3.31186 3.31644 3.33501 3.36694 3.66480 3.68371 3.70020 3.71759 3.72762 3.76350 3.88114 3.89294 3.89452 3.91115 3.92628 3.93800 4.96805 4.97900 4.98944 4.99245 5.00991 5.03312 5.36006 5.36451 5.37464 5.39630 5.45888 5.47582 5.64132 5.64931 5.65505 5.67642 5.68544 5.69283 49.85829 49.87102 49.88391 49.90615 49.92772 49.95246 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 -0.730169 0.425153 0.297830 0.271279 0.346030 0.273805 -0.664393 0.414003 -0.700066 0.269584 0.257698 0.416907 -0.654388 0.341447 -0.636205 0.356134 -0.633511 0.348862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.007186 0.007307 -0.013575 0.033089 -0.008793 -0.010843 -0.00000 -1.10850510e+00 1.19441640e+00 -2.61246641e-01 5.48676761e+01 -6.08273670e-01 5.33509543e+01 -5.37322784e-03 4.41014432e-01 4.97126080e+01 -4.0446 0.0005 0.0008 0.0012 1.1751 3.6945 42.2479 50.7971 59.1847 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 42.2476 50.7938 59.1838 72.8039 93.8367 160.9854 184.6555 198.3934 204.7967 214.6921 219.1242 224.1768 257.1698 296.9458 304.0460 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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 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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6492,-.6304,-2.1782;-1.1976,-.0715,-1.5968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 294.2320473596 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) -0.0138220003 0.000000 0.998936 0.000000 0.961855 1.569946 0.000000 3.328385 3.899532 3.824896 0.000000 3.419029 3.516606 4.329892 2.564797 0.000000 3.371605 3.825275 3.965400 4.580137 3.673712 0.000000 2.646783 1.650601 3.106348 5.080509 4.104193 4.863959 0.000000 3.098818 2.194984 3.751370 4.944355 3.578320 4.913557 0.992580 0.000000 4.195570 3.506687 5.022063 5.068967 3.071364 5.201233 2.665769 1.680204 0.000000 4.864241 4.193143 5.663303 5.298408 3.421531 6.030747 3.321850 2.345595 0.960947 0.000000 3.205521 2.257609 3.593953 5.897233 4.740062 4.967438 0.961920 1.553928 3.044816 3.783568 0.000000 3.938774 3.456078 4.850541 4.425762 2.179578 4.521969 3.076287 2.195407 0.993538 1.567870 3.515336 0.000000 3.800897 3.747525 4.756711 3.519446 0.975192 3.522103 4.073967 3.443083 2.677718 3.138848 4.551789 1.691995 0.000000 3.435835 3.477090 4.375876 3.712132 1.533059 2.581234 3.984032 3.526296 3.100205 3.763375 4.335530 2.204228 0.974448 0.000000 2.809803 3.193747 3.462964 0.960873 1.871146 4.285959 4.218213 4.011420 4.118792 4.371728 5.044116 3.514949 2.809498 3.070939 0.000000 1.857112 2.345439 2.488075 1.554356 2.280336 3.861019 3.592960 3.590948 4.072831 4.481791 4.388235 3.577690 3.058804 3.074739 0.976504 0.000000 2.809910 3.082274 3.545242 4.270081 3.051380 0.960935 3.977931 3.968210 4.260995 5.108172 4.108126 3.628321 2.834173 1.900969 3.794550 3.342506 0.000000 1.870368 2.276401 2.571555 3.816873 3.066571 1.553440 3.449713 3.615897 4.230360 5.055692 3.690098 3.704701 3.098461 2.328032 3.339852 2.691738 0.975385 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:-.9678,1.6623,-.3979;.0265,1.7206,-.321;-1.2696,2.5318,-.6771;-2.259,-.8579,-2.147;-.6073,-1.7377,-.3931;-2.2284,.1264,2.326;1.6668,1.6698,-.1444;1.9756,.7265,-.1457;2.3203,-.909,.026;2.7901,-1.4167,-.6411;2.0336,2.056,.6566;1.462,-1.3812,.1914;-.1149,-1.9499,.4215;-.5457,-1.4004,1.1011;-1.3767,-.7483,-1.7824;-1.3302,.1608,-1.4289;-1.3608,.1129,1.9131;-1.3833,.7698,1.1925; 1.5406715 1.3605987 1.1577595 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= 4.31D-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 -458.842524667173 -458.842524667 1 4.573805494740e+02 -1.674136634608e+03 4.636953351077e+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. PT29.200S Fri Sep 30 02:20:14 2022 -19.14590 -19.12907 -19.12824 -19.12763 -19.11563 -19.10167 -1.03868 -1.01923 -1.01747 -1.01602 -1.00192 -0.98615 -0.56390 -0.54354 -0.54285 -0.53995 -0.52720 -0.51195 -0.44453 -0.42539 -0.39900 -0.39693 -0.38543 -0.36006 -0.34476 -0.32588 -0.32164 -0.32109 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11453 0.11815 0.12671 0.12937 0.14233 0.14556 0.16196 0.16490 0.16882 0.18937 0.19945 0.20315 0.21340 0.22002 0.22987 0.23937 0.24497 0.25533 0.26846 0.27483 0.27788 0.28015 0.29279 0.30568 0.31157 0.35362 0.35846 0.38140 0.41150 0.43366 0.49147 0.49455 0.50187 0.51698 0.54189 0.55795 0.56973 0.59106 0.60582 0.60888 0.62517 0.64276 0.90822 0.92700 0.94139 0.96047 0.99685 0.99946 1.01203 1.01999 1.02943 1.03385 1.03750 1.06092 1.07255 1.07493 1.08038 1.08863 1.08947 1.11740 1.19965 1.22818 1.23516 1.26254 1.29040 1.30473 1.31902 1.32624 1.34796 1.34989 1.36699 1.37231 1.40505 1.42911 1.44341 1.47103 1.49271 1.52345 1.54241 1.57314 1.61118 1.61988 1.65567 1.67237 1.69033 1.71201 1.76090 1.76424 1.82976 1.83814 2.00656 2.01481 2.02660 2.03029 2.03958 2.21640 2.25418 2.28488 2.30240 2.31256 2.33081 2.40422 2.44354 2.46671 2.49780 2.50880 2.52397 2.63823 2.65311 2.69455 2.73888 2.74201 2.75542 2.79218 3.05875 3.08784 3.09516 3.10949 3.12641 3.13190 3.13821 3.14623 3.16036 3.16963 3.19611 3.21681 3.29543 3.30574 3.31186 3.31644 3.33501 3.36694 3.66480 3.68371 3.70020 3.71759 3.72762 3.76350 3.88114 3.89294 3.89452 3.91115 3.92628 3.93800 4.96805 4.97900 4.98944 4.99245 5.00991 5.03312 5.36006 5.36451 5.37464 5.39630 5.45888 5.47582 5.64132 5.64931 5.65505 5.67642 5.68544 5.69283 49.85829 49.87102 49.88391 49.90615 49.92772 49.95246 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 -0.730169 0.425153 0.297830 0.271279 0.346029 0.273805 -0.664393 0.414002 -0.700066 0.269584 0.257698 0.416907 -0.654387 0.341447 -0.636206 0.356134 -0.633511 0.348862 0.00000 -2.8175 3.0359 -0.6640 4.1948 -28.7302 -38.5339 -40.5956 -3.2280 -0.1127 3.9733 7.2230 -2.5806 -4.6424 -3.2280 -0.1127 3.9733 -23.5940 33.9008 1.9118 -2.2088 -2.6892 -5.2913 -15.4205 0.9144 -5.2270 11.5330 -490.1374 -463.8201 -343.1552 -10.7812 -19.0612 -31.8680 16.6466 -5.7199 -2.0512 -143.3104 -88.1035 -130.7274 40.3263 18.2381 3.8915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425247 RMSD=2.715e-09 Dipole=-1.3600952,0.8515832,-0.3854997 Quadrupole=0.1217725,-0.1110395,-0.0107331,-0.2687544,4.34823,-4.2090728 PG=C01 [X(H12O6)] 0 -1.7689122571 0.8927161787 -0.0993310454 0 -1.6227193229 0.2162554433 0.621017702 0 -2.6396422212 1.2705935454 0.0562433999 0 0.6202767878 3.1457807227 -0.6412033123 0 1.6001140725 0.7757029889 -0.6700601192 0 -0.9006432301 -0.4193677257 -3.0813214523 0 -1.2455800346 -0.9341331005 1.7430053699 0 -0.2658727304 -1.0934662927 1.7442049071 0 1.3695756211 -1.3887421389 1.4968058291 0 2.0472637601 -1.138460435 2.1304595274 0 -1.6439893357 -1.8025245691 1.6314010526 0 1.6221847941 -0.9732760032 0.6303796609 0 1.8063354954 -0.1616547227 -0.8427824492 0 1.0947896437 -0.4472673219 -1.4441785607 0 0.6558440473 2.3108002812 -0.1670509879 0 -0.2599767215 1.9750792991 -0.1209766958 0 -0.6491498379 -0.6304266619 -2.1782153022 0 -1.1976366839 -0.071458663 -1.5967573973 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 geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6492,-.6304,-2.1782;-1.1976,-.0715,-1.5968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 294.2320473596 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) -0.0138220003 0.000000 0.998936 0.000000 0.961855 1.569946 0.000000 3.328385 3.899532 3.824896 0.000000 3.419029 3.516606 4.329892 2.564797 0.000000 3.371605 3.825275 3.965400 4.580137 3.673712 0.000000 2.646783 1.650601 3.106348 5.080509 4.104193 4.863959 0.000000 3.098818 2.194984 3.751370 4.944355 3.578320 4.913557 0.992580 0.000000 4.195570 3.506687 5.022063 5.068967 3.071364 5.201233 2.665769 1.680204 0.000000 4.864241 4.193143 5.663303 5.298408 3.421531 6.030747 3.321850 2.345595 0.960947 0.000000 3.205521 2.257609 3.593953 5.897233 4.740062 4.967438 0.961920 1.553928 3.044816 3.783568 0.000000 3.938774 3.456078 4.850541 4.425762 2.179578 4.521969 3.076287 2.195407 0.993538 1.567870 3.515336 0.000000 3.800897 3.747525 4.756711 3.519446 0.975192 3.522103 4.073967 3.443083 2.677718 3.138848 4.551789 1.691995 0.000000 3.435835 3.477090 4.375876 3.712132 1.533059 2.581234 3.984032 3.526296 3.100205 3.763375 4.335530 2.204228 0.974448 0.000000 2.809803 3.193747 3.462964 0.960873 1.871146 4.285959 4.218213 4.011420 4.118792 4.371728 5.044116 3.514949 2.809498 3.070939 0.000000 1.857112 2.345439 2.488075 1.554356 2.280336 3.861019 3.592960 3.590948 4.072831 4.481791 4.388235 3.577690 3.058804 3.074739 0.976504 0.000000 2.809910 3.082274 3.545242 4.270081 3.051380 0.960935 3.977931 3.968210 4.260995 5.108172 4.108126 3.628321 2.834173 1.900969 3.794550 3.342506 0.000000 1.870368 2.276401 2.571555 3.816873 3.066571 1.553440 3.449713 3.615897 4.230360 5.055692 3.690098 3.704701 3.098461 2.328032 3.339852 2.691738 0.975385 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:-.9678,1.6623,-.3979;.0265,1.7206,-.321;-1.2696,2.5318,-.6771;-2.259,-.8579,-2.147;-.6073,-1.7377,-.3931;-2.2284,.1264,2.326;1.6668,1.6698,-.1444;1.9756,.7265,-.1457;2.3203,-.909,.026;2.7901,-1.4167,-.6411;2.0336,2.056,.6566;1.462,-1.3812,.1914;-.1149,-1.9499,.4215;-.5457,-1.4004,1.1011;-1.3767,-.7483,-1.7824;-1.3302,.1608,-1.4289;-1.3608,.1129,1.9131;-1.3833,.7698,1.1925; 1.5406715 1.3605987 1.1577595 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= 4.31D-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 -458.842524667173 -458.842524667 1 4.573805494740e+02 -1.674136634608e+03 4.636953351077e+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 7.2920 170.03 0.0222 0.000 30 31 0.69759 -458.574548418 2 Singlet-A 7.6323 162.45 0.0317 0.000 27 31 0.59850 27 32 -0.10375 28 31 0.20515 28 34 -0.13019 29 31 -0.21651 3 Singlet-A 7.6701 161.65 0.0057 0.000 27 31 -0.28473 27 34 -0.15354 28 31 0.54041 29 31 -0.28425 4 Singlet-A 7.7406 160.17 0.0603 0.000 26 31 -0.13370 28 31 0.33716 29 31 0.55694 29 32 0.13955 30 32 0.10044 5 Singlet-A 7.8318 158.31 0.0509 0.000 26 31 0.65542 26 32 0.16316 29 31 0.11425 6 Singlet-A 8.1681 151.79 0.1022 0.000 25 31 0.67155 25 33 0.12175 7 Singlet-A 8.2743 149.84 0.0235 0.000 29 31 -0.15329 29 32 0.15994 29 33 -0.13892 29 35 -0.10064 30 32 0.54954 30 33 -0.28015 30 35 -0.14097 8 Singlet-A 8.4495 146.74 0.0017 0.000 29 32 -0.17081 29 33 0.11060 29 35 0.10073 30 32 0.39111 30 33 0.51736 9 Singlet-A 8.5137 145.63 0.0038 0.000 29 32 0.13483 30 34 0.66195 10 Singlet-A 8.5632 144.79 0.0467 0.000 29 31 -0.14370 29 32 0.43880 29 33 -0.29427 29 35 -0.13163 30 33 0.33308 30 34 -0.18588 11 Singlet-A 8.5942 144.26 0.0145 0.000 24 31 -0.18070 27 33 0.17840 27 34 0.37402 28 31 0.20395 28 32 0.35338 28 33 0.25079 29 32 -0.11365 12 Singlet-A 8.6218 143.80 0.0149 0.000 27 31 0.20978 27 32 0.32234 27 33 0.12160 27 34 -0.36432 28 33 0.17431 28 34 0.36541 13 Singlet-A 8.7117 142.32 0.0041 0.000 24 31 -0.18602 26 31 -0.16983 26 32 0.54334 26 35 0.19207 29 33 -0.13186 29 35 -0.14405 14 Singlet-A 8.8406 140.24 0.0139 0.000 24 31 0.56286 26 32 0.25634 28 33 0.19414 29 32 0.10554 15 Singlet-A 8.9058 139.22 0.0104 0.000 24 31 -0.22554 26 32 0.11089 29 32 0.40427 29 33 0.40975 29 35 0.20794 30 35 0.19306 16 Singlet-A 9.0215 137.43 0.0007 0.000 24 31 0.10454 27 32 -0.29341 27 34 -0.20999 28 32 0.52011 28 33 -0.23489 28 34 0.10000 17 Singlet-A 9.0457 137.06 0.0029 0.000 27 32 0.50909 27 33 -0.22662 27 34 0.15646 28 32 0.14747 28 33 -0.32883 18 Singlet-A 9.1104 136.09 0.0011 0.000 26 33 0.38883 26 34 -0.15496 27 33 -0.15312 29 33 -0.11494 29 34 0.33512 30 35 0.33739 19 Singlet-A 9.1184 135.97 0.0051 0.000 25 33 -0.11758 26 33 -0.26773 27 32 0.10798 27 33 0.26512 27 34 -0.15905 28 32 0.10895 28 34 -0.34211 29 34 0.37374 20 Singlet-A 9.1378 135.68 0.0056 0.000 26 33 -0.21425 27 33 -0.10388 29 33 -0.19285 29 34 -0.32969 30 35 0.48941 PT1329S Fri Sep 30 02:23:18 2022 -19.14590 -19.12907 -19.12824 -19.12763 -19.11563 -19.10167 -1.03868 -1.01923 -1.01747 -1.01602 -1.00192 -0.98615 -0.56390 -0.54354 -0.54285 -0.53995 -0.52720 -0.51195 -0.44453 -0.42539 -0.39900 -0.39693 -0.38543 -0.36006 -0.34476 -0.32588 -0.32164 -0.32109 -0.31585 -0.29967 -0.00354 0.03479 0.04057 0.04105 0.06252 0.09965 0.11453 0.11815 0.12671 0.12937 0.14233 0.14556 0.16196 0.16490 0.16882 0.18937 0.19945 0.20315 0.21340 0.22002 0.22987 0.23937 0.24497 0.25533 0.26846 0.27483 0.27788 0.28015 0.29279 0.30568 0.31157 0.35362 0.35846 0.38140 0.41150 0.43366 0.49147 0.49455 0.50187 0.51698 0.54189 0.55795 0.56973 0.59106 0.60582 0.60888 0.62517 0.64276 0.90822 0.92700 0.94139 0.96047 0.99685 0.99946 1.01203 1.01999 1.02943 1.03385 1.03750 1.06092 1.07255 1.07493 1.08038 1.08863 1.08947 1.11740 1.19965 1.22818 1.23516 1.26254 1.29040 1.30473 1.31902 1.32624 1.34796 1.34989 1.36699 1.37231 1.40505 1.42911 1.44341 1.47103 1.49271 1.52345 1.54241 1.57314 1.61118 1.61988 1.65567 1.67237 1.69033 1.71201 1.76090 1.76424 1.82976 1.83814 2.00656 2.01481 2.02660 2.03029 2.03958 2.21640 2.25418 2.28488 2.30240 2.31256 2.33081 2.40422 2.44354 2.46671 2.49780 2.50880 2.52397 2.63823 2.65311 2.69455 2.73888 2.74201 2.75542 2.79218 3.05875 3.08784 3.09516 3.10949 3.12641 3.13190 3.13821 3.14623 3.16036 3.16963 3.19611 3.21681 3.29543 3.30574 3.31186 3.31644 3.33501 3.36694 3.66480 3.68371 3.70020 3.71759 3.72762 3.76350 3.88114 3.89294 3.89452 3.91115 3.92628 3.93800 4.96805 4.97900 4.98944 4.99245 5.00991 5.03312 5.36006 5.36451 5.37464 5.39630 5.45888 5.47582 5.64132 5.64931 5.65505 5.67642 5.68544 5.69283 49.85829 49.87102 49.88391 49.90615 49.92772 49.95246 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 -0.730169 0.425153 0.297830 0.271279 0.346029 0.273805 -0.664393 0.414002 -0.700066 0.269584 0.257698 0.416907 -0.654387 0.341447 -0.636206 0.356134 -0.633511 0.348862 0.00000 -2.8175 3.0359 -0.6640 4.1948 -28.7302 -38.5339 -40.5956 -3.2280 -0.1127 3.9733 7.2230 -2.5806 -4.6424 -3.2280 -0.1127 3.9733 -23.5940 33.9008 1.9118 -2.2088 -2.6892 -5.2913 -15.4205 0.9144 -5.2270 11.5330 -490.1374 -463.8201 -343.1552 -10.7812 -19.0612 -31.8680 16.6466 -5.7199 -2.0512 -143.3104 -88.1035 -130.7274 40.3263 18.2381 3.8915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425247 RMSD=2.715e-09 PG=C01 [X(H12O6)] 0 -1.7689122571 0.8927161787 -0.0993310454 0 -1.6227193229 0.2162554433 0.621017702 0 -2.6396422212 1.2705935454 0.0562433999 0 0.6202767878 3.1457807227 -0.6412033123 0 1.6001140725 0.7757029889 -0.6700601192 0 -0.9006432301 -0.4193677257 -3.0813214523 0 -1.2455800346 -0.9341331005 1.7430053699 0 -0.2658727304 -1.0934662927 1.7442049071 0 1.3695756211 -1.3887421389 1.4968058291 0 2.0472637601 -1.138460435 2.1304595274 0 -1.6439893357 -1.8025245691 1.6314010526 0 1.6221847941 -0.9732760032 0.6303796609 0 1.8063354954 -0.1616547227 -0.8427824492 0 1.0947896437 -0.4472673219 -1.4441785607 0 0.6558440473 2.3108002812 -0.1670509879 0 -0.2599767215 1.9750792991 -0.1209766958 0 -0.6491498379 -0.6304266619 -2.1782153022 0 -1.1976366839 -0.071458663 -1.5967573973 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 geom=checkguess=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:-1.7689,.8927,-.0993;-1.6227,.2163,.621;-2.6396,1.2706,.0562;.6203,3.1458,-.6412;1.6001,.7757,-.6701;-.9006,-.4194,-3.0813;-1.2456,-.9341,1.743;-.2659,-1.0935,1.7442;1.3696,-1.3887,1.4968;2.0473,-1.1385,2.1305;-1.644,-1.8025,1.6314;1.6222,-.9733,.6304;1.8063,-.1617,-.8428;1.0948,-.4473,-1.4442;.6558,2.3108,-.1671;-.26,1.9751,-.121;-.6492,-.6304,-2.1782;-1.1976,-.0715,-1.5968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 30 294.2320473596 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) -0.0138220003 0.000000 0.998936 0.000000 0.961855 1.569946 0.000000 3.328385 3.899532 3.824896 0.000000 3.419029 3.516606 4.329892 2.564797 0.000000 3.371605 3.825275 3.965400 4.580137 3.673712 0.000000 2.646783 1.650601 3.106348 5.080509 4.104193 4.863959 0.000000 3.098818 2.194984 3.751370 4.944355 3.578320 4.913557 0.992580 0.000000 4.195570 3.506687 5.022063 5.068967 3.071364 5.201233 2.665769 1.680204 0.000000 4.864241 4.193143 5.663303 5.298408 3.421531 6.030747 3.321850 2.345595 0.960947 0.000000 3.205521 2.257609 3.593953 5.897233 4.740062 4.967438 0.961920 1.553928 3.044816 3.783568 0.000000 3.938774 3.456078 4.850541 4.425762 2.179578 4.521969 3.076287 2.195407 0.993538 1.567870 3.515336 0.000000 3.800897 3.747525 4.756711 3.519446 0.975192 3.522103 4.073967 3.443083 2.677718 3.138848 4.551789 1.691995 0.000000 3.435835 3.477090 4.375876 3.712132 1.533059 2.581234 3.984032 3.526296 3.100205 3.763375 4.335530 2.204228 0.974448 0.000000 2.809803 3.193747 3.462964 0.960873 1.871146 4.285959 4.218213 4.011420 4.118792 4.371728 5.044116 3.514949 2.809498 3.070939 0.000000 1.857112 2.345439 2.488075 1.554356 2.280336 3.861019 3.592960 3.590948 4.072831 4.481791 4.388235 3.577690 3.058804 3.074739 0.976504 0.000000 2.809910 3.082274 3.545242 4.270081 3.051380 0.960935 3.977931 3.968210 4.260995 5.108172 4.108126 3.628321 2.834173 1.900969 3.794550 3.342506 0.000000 1.870368 2.276401 2.571555 3.816873 3.066571 1.553440 3.449713 3.615897 4.230360 5.055692 3.690098 3.704701 3.098461 2.328032 3.339852 2.691738 0.975385 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:-.9678,1.6623,-.3979;.0265,1.7206,-.321;-1.2696,2.5318,-.6771;-2.259,-.8579,-2.147;-.6073,-1.7377,-.3931;-2.2284,.1264,2.326;1.6668,1.6698,-.1444;1.9756,.7265,-.1457;2.3203,-.909,.026;2.7901,-1.4167,-.6411;2.0336,2.056,.6566;1.462,-1.3812,.1914;-.1149,-1.9499,.4215;-.5457,-1.4004,1.1011;-1.3767,-.7483,-1.7824;-1.3302,.1608,-1.4289;-1.3608,.1129,1.9131;-1.3833,.7698,1.1925; 1.5406715 1.3605987 1.1577595 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= 2.68D-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 -458.847485280495 -458.861544545913 -0.014059265418 -458.861636986190 -0.000092440277 -458.861692509318 -0.000055523128 -458.861706873597 -0.000014364279 -458.861706982763 -0.000000109167 -458.861707037160 -0.000000054397 -458.861707039277 -0.000000002116 -458.861707039333 -0.000000000056 -458.861707039 9 4.573281639382e+02 -1.674189126024e+03 4.637810296874e+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. PT460.300S Fri Sep 30 02:24:20 2022 -19.14364 -19.12786 -19.12708 -19.12702 -19.11552 -19.10183 -1.03589 -1.01708 -1.01480 -1.01390 -1.00031 -0.98479 -0.56089 -0.54097 -0.54046 -0.53783 -0.52578 -0.51086 -0.44321 -0.42532 -0.39871 -0.39653 -0.38561 -0.36062 -0.34322 -0.32571 -0.32103 -0.32076 -0.31622 -0.30038 -0.00377 0.03384 0.03986 0.04068 0.06139 0.09854 0.11413 0.11800 0.12605 0.12940 0.14163 0.14480 0.16114 0.16366 0.16754 0.18723 0.19731 0.20133 0.20940 0.21721 0.22693 0.23625 0.24021 0.24990 0.26646 0.26821 0.27407 0.27576 0.28942 0.29964 0.30612 0.34673 0.34943 0.37091 0.39942 0.41623 0.46950 0.47305 0.47885 0.48862 0.50299 0.52328 0.52750 0.54695 0.54825 0.57197 0.58167 0.58664 0.60815 0.61889 0.63015 0.64350 0.65673 0.68721 0.70243 0.72015 0.72678 0.75154 0.75681 0.78361 0.79939 0.81399 0.82139 0.83770 0.84333 0.85417 0.86221 0.87218 0.88496 0.89562 0.90501 0.92067 0.93372 0.93930 0.95529 0.96102 0.97488 0.99204 1.00016 1.01760 1.03521 1.05438 1.05794 1.07230 1.08044 1.08450 1.10240 1.10883 1.11428 1.11757 1.13276 1.14193 1.15818 1.17632 1.18837 1.19752 1.22807 1.23906 1.24959 1.25599 1.27382 1.28229 1.30467 1.31797 1.32054 1.33850 1.35170 1.38051 1.40570 1.43107 1.43709 1.47394 1.49444 1.50949 1.51493 1.53113 1.54740 1.55429 1.57174 1.59873 1.60751 1.64457 1.68140 1.72256 1.74218 1.78788 1.80975 1.82756 1.84869 1.95668 2.00576 2.04443 2.09966 2.12106 2.20063 2.22968 2.23391 2.27110 2.67634 2.68343 2.69848 2.71965 2.73170 2.74030 2.76733 2.79568 2.87921 2.88907 2.89414 2.95111 3.06524 3.10382 3.11261 3.15463 3.15557 3.17947 3.21212 3.22903 3.23277 3.27079 3.30034 3.31428 3.32636 3.35716 3.37410 3.38193 3.39169 3.41614 3.42217 3.43427 3.44651 3.46565 3.47453 3.48354 3.48785 3.50064 3.52606 3.53909 3.56508 3.59749 3.75760 3.77589 3.80170 3.84896 3.86817 3.94680 4.00112 4.00723 4.01497 4.01662 4.03799 4.10052 4.12519 4.15178 4.16072 4.18923 4.22454 4.25775 4.29644 4.30257 4.33286 4.35120 4.37215 4.40027 4.62265 4.63239 4.64431 4.64522 4.65532 4.71152 4.79803 4.82729 4.84001 4.84845 4.86266 4.88110 5.06873 5.07229 5.09824 5.11392 5.11576 5.12496 5.13188 5.14038 5.17147 5.18501 5.19039 5.23252 5.25088 5.26276 5.27272 5.28810 5.30136 5.30605 5.32388 5.35698 5.36752 5.38906 5.39911 5.43375 5.43794 5.45873 5.46830 5.48373 5.50059 5.50323 5.51956 5.56266 5.57356 5.58857 5.59376 5.60563 5.61527 5.63308 5.63997 5.68892 5.72344 5.74417 5.77892 5.79012 5.79238 5.80517 5.84693 5.90899 6.90826 6.93392 6.96248 6.96892 6.97295 6.99981 7.02138 7.02286 7.05605 7.07126 7.08572 7.13875 14.34878 14.34993 14.35316 14.38117 14.38648 14.39431 14.41063 14.41389 14.42392 14.42558 14.42948 14.43657 14.44254 14.44728 14.46082 14.46968 14.47657 14.48971 14.64936 14.65066 14.66352 14.67370 14.67738 14.69866 15.03490 15.05712 15.06229 15.07367 15.07875 15.10625 49.98169 49.98536 50.01029 50.03332 50.04287 50.06239 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 -0.732817 0.501227 0.253951 0.228831 0.358889 0.231943 -0.701223 0.474674 -0.718322 0.229395 0.226347 0.474308 -0.686011 0.344669 -0.629343 0.387221 -0.615956 0.372217 -0.00000 -2.5783 2.8488 -0.6172 3.8916 -28.9969 -38.1033 -40.0874 -3.0443 -0.0737 3.7601 6.7323 -2.3741 -4.3582 -3.0443 -0.0737 3.7601 -21.9332 32.3578 2.3389 -1.9829 -2.5709 -5.0788 -14.7622 0.2729 -5.3911 11.0577 -490.3985 -459.3254 -339.1666 -10.6921 -18.1621 -30.4263 15.1382 -6.1557 -1.5430 -143.4886 -89.0979 -129.6908 39.0171 18.0865 4.7391 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-027 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.861707 RMSD=7.782e-09 Dipole=-1.27105,0.7813436,-0.3436088 Quadrupole=0.1550615,-0.0940986,-0.0609629,-0.2375651,4.0816017,-3.9421328 PG=C01 [X(H12O6)] 0 -1.7689122571 0.8927161787 -0.0993310454 0 -1.6227193229 0.2162554433 0.621017702 0 -2.6396422212 1.2705935454 0.0562433999 0 0.6202767878 3.1457807227 -0.6412033123 0 1.6001140725 0.7757029889 -0.6700601192 0 -0.9006432301 -0.4193677257 -3.0813214523 0 -1.2455800346 -0.9341331005 1.7430053699 0 -0.2658727304 -1.0934662927 1.7442049071 0 1.3695756211 -1.3887421389 1.4968058291 0 2.0472637601 -1.138460435 2.1304595274 0 -1.6439893357 -1.8025245691 1.6314010526 0 1.6221847941 -0.9732760032 0.6303796609 0 1.8063354954 -0.1616547227 -0.8427824492 0 1.0947896437 -0.4472673219 -1.4441785607 0 0.6558440473 2.3108002812 -0.1670509879 0 -0.2599767215 1.9750792991 -0.1209766958 0 -0.6491498379 -0.6304266619 -2.1782153022 0 -1.1976366839 -0.071458663 -1.5967573973