Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF36 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7924,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3114,.9872,2.1416;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1138;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071377/Gau-20545.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071377/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF36/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF36 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 14 11 12 14 15 18 17 18 20 20 21 0.9814 0.9577 1.8098 1.7796 0.9589 0.9791 0.9697 1.6326 0.958 0.9832 1.6787 1.7122 1.0004 0.9884 0.9585 1.6477 0.9582 0.9923 1.9293 0.9715 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 14 14 10 12 12 15 18 18 18 20 20 20 21 21 19 105.9063 94.6746 118.311 163.6308 103.9711 101.824 101.9009 160.4697 105.7365 112.0451 105.5447 118.6101 106.0832 113.9636 105.2596 108.0444 113.4751 106.4299 117.4243 112.1737 102.4129 98.322 103.5349 163.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 7 13 7 5 7 13 10 12 14 18 10 12 14 18 11 11 13 16 11 11 13 16 16 2 1 4 16 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 172.5705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5506 173.6454 176.5635 183.6434 183.9575 183.2821 181.1489 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 3 6 2 3 1 1 9 12 6 6 9 9 8 8 14 14 8 8 10 10 14 14 15 15 17 18 2 21 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 15 18 15 18 17 20 17 20 19 19 16 16 -121.1667 0.0374 5.2549 116.1335 47.213 -58.7123 -61.143 44.4735 72.1676 -151.8236 178.4163 -45.575 -82.9133 149.4047 160.3535 32.6716 145.2396 -95.1801 -100.8209 18.7593 163.424 32.6754 -81.0888 148.1626 144.4486 -91.8009 -52.9598 48.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 385.8245111995 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00192 0.00287 0.00325 0.00430 0.00540 0.00552 0.00775 0.00975 0.01332 0.01450 0.01807 0.02029 0.02822 0.03138 0.03313 0.03648 0.04365 0.04983 0.05308 0.05921 0.06293 0.06635 0.06721 0.07653 0.07845 0.08070 0.08549 0.09219 0.09547 0.10106 0.11452 0.12462 0.12552 0.13636 0.15484 0.16034 0.17654 0.19084 0.19523 0.22341 0.29774 0.30820 0.47041 0.48719 0.49919 0.50278 0.51838 0.52615 0.53262 0.54277 0.55393 0.55836 0.55901 0.55961 0.56147 0.78389 -1.10755048e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 1.85867 1.81482 3.50623 3.39012 1.81788 1.84665 1.83987 3.15023 1.81696 1.85796 3.25202 3.31933 1.89046 1.86428 1.81692 3.20877 1.81744 1.87129 3.66486 1.84032 1.83466 1.87423 1.68267 2.38812 2.78948 1.81600 1.81071 1.81303 2.70061 1.85624 2.06680 1.91725 2.10272 1.85889 2.00149 1.85266 1.87687 2.11078 1.86041 2.06465 1.96419 1.80931 1.73866 1.81218 2.85336 2.99831 2.99484 2.99974 3.00000 3.16816 3.25775 3.16696 3.11264 -2.73984 -0.23469 0.26908 2.43333 1.04600 -0.81978 -1.21342 0.67864 1.25872 -2.57307 3.12828 -0.70351 -1.35029 2.65856 2.71651 0.44217 2.31379 -1.72097 -1.86072 0.38771 2.81630 0.51219 -1.36953 2.60954 2.28111 -1.81918 -0.81313 0.99688 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00004 -0.00001 -0.00006 0.00031 -0.00002 -0.00002 0.00000 -0.00042 -0.00001 0.00000 -0.00014 -0.00023 0.00003 -0.00001 -0.00001 -0.00014 -0.00001 -0.00001 0.00040 -0.00002 -0.00003 -0.00004 0.00023 0.00086 0.00018 -0.00002 0.00043 -0.00027 -0.00033 -0.00003 0.00012 0.00042 -0.00004 0.00001 0.00034 0.00003 0.00027 0.00014 0.00004 0.00012 0.00035 -0.00036 -0.00008 0.00002 -0.00012 -0.00020 0.00006 -0.00058 -0.00032 -0.00029 0.00010 -0.00016 -0.00007 0.00051 0.00169 -0.00125 -0.00027 -0.00118 -0.00108 0.00080 0.00064 0.00017 0.00043 0.00019 0.00045 -0.00006 -0.00035 -0.00047 -0.00076 0.00002 0.00030 0.00027 0.00055 0.00021 -0.00031 0.00051 -0.00001 0.00001 0.00050 -0.00066 -0.00085 0.00002 -0.00000 0.00006 -0.00012 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00012 0.00000 0.00050 0.00003 0.00005 0.00012 0.00019 -0.00013 0.00001 -0.00010 -0.00013 -0.00003 0.00005 0.00000 -0.00002 -0.00017 -0.00012 -0.00001 -0.00003 0.00001 0.00006 -0.00006 -0.00006 -0.00005 -0.00012 0.00005 0.00046 0.00013 -0.00013 -0.00038 0.00009 -0.00028 -0.00065 0.00003 -0.00053 0.00010 -0.00003 0.00004 0.00029 0.00055 -0.00020 -0.00026 -0.00003 -0.00008 -0.00009 -0.00008 0.00010 0.00010 -0.00037 -0.00056 -0.00040 -0.00059 0.00030 0.00046 0.00011 0.00027 0.00025 0.00022 -0.00023 -0.00029 -0.00002 -0.00001 0.00001 0.00019 -0.00000 -0.00003 0.00001 -0.00041 0.00001 0.00001 -0.00013 -0.00016 0.00003 0.00002 0.00001 -0.00015 0.00000 0.00002 0.00038 -0.00002 -0.00001 0.00008 0.00024 0.00136 0.00020 0.00004 0.00055 -0.00008 -0.00046 -0.00001 0.00003 0.00029 -0.00007 0.00006 0.00034 0.00000 0.00010 0.00002 0.00003 0.00009 0.00036 -0.00030 -0.00014 -0.00004 -0.00017 -0.00032 0.00012 -0.00012 -0.00019 -0.00041 -0.00028 -0.00007 -0.00035 -0.00014 0.00172 -0.00179 -0.00017 -0.00121 -0.00104 0.00108 0.00119 -0.00003 0.00018 0.00016 0.00037 -0.00014 -0.00042 -0.00037 -0.00065 -0.00035 -0.00026 -0.00014 -0.00004 0.00052 0.00015 0.00062 0.00026 0.00026 0.00072 -0.00089 -0.00114 1.85865 1.81481 3.50623 3.39030 1.81788 1.84662 1.83988 3.14982 1.81696 1.85797 3.25189 3.31916 1.89049 1.86430 1.81692 3.20862 1.81744 1.87131 3.66524 1.84030 1.83465 1.87431 1.68290 2.38948 2.78968 1.81604 1.81125 1.81294 2.70015 1.85622 2.06682 1.91754 2.10265 1.85894 2.00184 1.85266 1.87697 2.11080 1.86043 2.06474 1.96455 1.80901 1.73853 1.81214 2.85319 2.99799 2.99496 2.99962 2.99981 3.16774 3.25747 3.16690 3.11230 -2.73998 -0.23298 0.26729 2.43317 1.04479 -0.82082 -1.21234 0.67984 1.25869 -2.57289 3.12844 -0.70314 -1.35043 2.65813 2.71613 0.44151 2.31344 -1.72122 -1.86085 0.38766 2.81682 0.51234 -1.36891 2.60981 2.28137 -1.81846 -0.81402 0.99573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000015 0.001184 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.405025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 14 11 12 14 15 18 17 18 20 20 21 0.9836 0.9604 1.8554 1.794 0.962 0.9772 0.9736 1.667 0.9615 0.9832 1.7209 1.7565 1.0004 0.9865 0.9615 1.698 0.9617 0.9902 1.9394 0.9739 0.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 14 14 10 12 12 15 18 18 18 20 20 20 21 21 19 107.3857 96.4097 136.8291 159.8255 104.0492 103.7459 103.8789 154.7334 106.3546 118.4187 109.8501 120.4771 106.5064 114.677 106.1493 107.5369 120.9386 106.5934 118.2956 112.5398 103.6661 99.6179 103.8303 163.4856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 7 13 7 5 7 10 12 14 18 10 12 14 11 11 13 16 11 11 13 16 2 1 4 16 2 1 -1 -1 -1 -1 -2 -2 -2 171.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5915 171.8722 171.8873 181.522 186.6553 181.4536 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 3 6 2 3 1 1 9 12 6 6 9 9 8 8 14 14 8 8 10 10 14 14 15 15 17 18 2 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 15 18 15 18 17 20 17 20 19 19 16 -156.9812 -13.447 15.417 139.4198 59.9314 -46.9698 -69.5241 38.8833 72.1196 -147.4261 179.2374 -40.3082 -77.366 152.3241 155.6443 25.3344 132.5705 -98.6042 -106.6113 22.214 161.3621 29.3462 -78.4683 149.5158 130.6982 -104.2314 -46.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178537377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7925,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3113,.9872,2.1415;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1137;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; 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0.000000 0.983565 0.000000 0.960364 1.566584 0.000000 4.038947 3.824135 4.976203 0.000000 2.770710 2.908563 3.585032 3.136950 0.000000 1.855416 2.194864 2.638933 3.390053 0.977207 0.000000 6.090630 5.510727 6.971853 3.360759 4.467491 5.137003 0.000000 6.457268 5.782325 7.307129 3.713796 5.172838 5.738247 0.961491 0.000000 3.058843 2.990385 3.778428 3.690662 0.973616 1.537786 4.296852 4.996605 0.000000 5.262049 4.738720 6.170980 2.392653 3.736383 4.344069 0.983189 1.556759 3.718765 0.000000 3.783009 3.423781 4.727739 0.961983 2.656847 3.015754 2.733021 3.159227 2.999384 1.756512 0.000000 3.250047 3.060671 4.202612 1.572590 1.667032 2.123229 3.253720 3.849722 2.122631 2.356560 1.000388 0.000000 6.253969 5.709634 6.973739 5.110789 4.368256 5.101999 2.700924 3.286160 3.690822 3.130738 4.222859 4.121174 0.000000 6.145440 5.571285 6.938746 4.426447 4.296465 5.036714 1.720895 2.336848 3.789112 2.253263 3.586808 3.681808 0.986534 0.000000 6.842431 6.394868 7.578115 5.543192 4.671368 5.500457 3.136077 3.828344 4.044040 3.606054 4.721969 4.544328 0.961472 1.557345 0.000000 4.032993 3.553906 4.575345 4.730204 2.850436 3.191605 4.108220 4.635131 1.923180 3.875519 3.820789 3.325016 2.681727 3.080663 3.296151 0.000000 4.481530 4.039307 4.858743 5.668458 3.561782 3.794147 4.957759 5.446970 2.603842 4.801377 4.768395 4.242858 3.166180 3.757211 3.711015 0.961746 0.000000 4.847330 4.333865 5.468645 4.787147 3.292542 3.839339 3.488437 4.054496 2.426206 3.463822 3.846069 3.482806 1.698007 2.205898 2.342295 0.990245 1.565085 0.000000 2.738284 1.793972 3.315899 3.588245 3.363456 3.134774 4.247259 4.348171 3.129007 3.653932 2.912303 2.921314 4.542540 4.317006 5.372254 2.886350 3.490167 3.408404 0.000000 3.061914 2.234339 3.633192 3.905568 3.074661 3.023679 4.005098 4.232849 2.581059 3.537530 3.076964 2.907912 3.771364 3.709189 4.593738 1.939361 2.540538 2.492792 0.973857 0.000000 2.979787 2.177819 3.736904 2.677255 3.133939 3.062343 3.561852 3.674815 3.082022 2.857947 2.018831 2.243978 4.363170 3.950984 5.143790 3.166124 3.946664 3.495091 0.970858 1.530683 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3204,.0077,.0332;-2.6929,-.0031,.7905;-4.1094,.4736,.3208;-.4021,-2.6948,-.6692;-1.1317,.1922,-1.6557;-2.0394,.2071,-1.2942;2.5937,-1.4394,.1931;2.7819,-1.8463,1.0437;-.6913,.9431,-1.2196;1.6649,-1.6752,-.0271;-.0514,-1.8564,-.3539;-.4422,-1.1463,-.9401;2.8101,1.2379,-.0904;2.8199,.2587,.0295;3.3118,1.4142,-.8914;.2285,1.9195,.1586;.1245,2.857,.346;1.2005,1.7562,.0635;-1.1467,-.1003,1.695;-.6273,.6447,1.3433;-.7563,-.8786,1.2656; 1.6472194 0.8180538 0.7045949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 3.37882744e-01 4.32686324e-01 2.33144539e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.003572491 -0.000528004 0.000440825 -0.002190839 0.000105120 -0.002055816 -0.002842448 0.001501899 0.002733746 0.002653297 0.002397546 -0.000069005 0.002057420 -0.000133237 -0.000336377 -0.000540655 0.000871636 0.001597765 0.000123214 -0.002886285 0.000970651 -0.000305954 0.001612601 -0.004141289 -0.002740565 -0.002189640 -0.000041385 0.000397080 0.002304865 0.000776757 -0.002872892 -0.000139604 -0.001708467 0.000745132 0.000007857 0.001489975 -0.002060132 0.000748981 -0.000185375 0.001422660 -0.000119409 -0.000923065 0.001937678 -0.003614110 0.000824682 0.001961301 0.004803851 0.001048605 -0.002883183 -0.001866425 0.001245044 -0.000661251 -0.001557172 -0.000632198 -0.001438856 0.002447513 0.001198482 -0.000249582 -0.003486943 0.000179002 0.003916086 -0.000281041 -0.002412558 0.004803851 0.001932044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322290307220 -535.322290921739 -0.000000614518 -535.322290908609 0.000000013130 -535.322290937688 -0.000000029079 -535.322290937823 -0.000000000135 -535.322290937857 -0.000000000034 -535.322290938 6 5.336114135990e+02 -2.035114512912e+03 5.818379924584e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4114S Mon Apr 24 11:35:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.655098 0.361798 0.268331 0.290346 -0.639497 0.374533 -0.665501 0.263170 0.321208 0.412665 -0.750349 0.404944 -0.679823 0.416048 0.264148 -0.780972 0.295099 0.453190 -0.602858 0.350768 0.297853 -0.00000 -19.14032 -19.13907 -19.13461 -19.13295 -19.11935 -19.11426 -19.11407 -1.03741 -1.03008 -1.02523 -1.01244 -1.01197 -1.00279 -0.99502 -0.55883 -0.55327 -0.54783 -0.54411 -0.53984 -0.52391 -0.51995 -0.44459 -0.44253 -0.40630 -0.40190 -0.39199 -0.38502 -0.36517 -0.33949 -0.33778 -0.33249 -0.32831 -0.31911 -0.31238 -0.30801 -0.00463 0.02590 0.02982 0.04936 0.05540 0.08247 0.09547 0.11387 0.11574 0.11893 0.12727 0.14198 0.14269 0.14730 0.16899 0.17539 0.17997 0.18897 0.19072 0.19297 0.20688 0.21892 0.22589 0.22714 0.23219 0.24274 0.24455 0.24985 0.25308 0.26830 0.28036 0.28178 0.28405 0.29371 0.30875 0.32353 0.33721 0.35192 0.38766 0.41712 0.43413 0.48106 0.49189 0.50032 0.50179 0.53203 0.54896 0.55257 0.56214 0.56665 0.58222 0.59127 0.61187 0.61892 0.63317 0.63766 0.91001 0.93111 0.93815 0.95699 0.97417 0.98325 0.99182 1.00888 1.01141 1.01762 1.02445 1.03094 1.04616 1.05428 1.05925 1.06525 1.08325 1.08990 1.09435 1.11968 1.13620 1.19822 1.23002 1.23921 1.25893 1.27315 1.28138 1.29638 1.31458 1.32686 1.32967 1.36539 1.36756 1.38814 1.39443 1.40793 1.43753 1.43827 1.45788 1.47901 1.48989 1.54955 1.56878 1.58451 1.59782 1.60304 1.63280 1.67643 1.68366 1.69793 1.73597 1.75762 1.78081 1.79607 1.82092 1.83909 2.00997 2.01530 2.01998 2.03213 2.03830 2.15489 2.19460 2.24691 2.28446 2.29314 2.30794 2.32836 2.36378 2.42741 2.46527 2.48231 2.48823 2.49797 2.51657 2.63862 2.66357 2.66683 2.68958 2.70158 2.73815 2.76118 2.78083 2.81595 3.07344 3.08249 3.09216 3.10195 3.11175 3.11505 3.12154 3.13592 3.14303 3.15739 3.16746 3.16964 3.19214 3.22201 3.28807 3.29314 3.30900 3.31517 3.32583 3.33889 3.37051 3.65731 3.68078 3.69669 3.70853 3.72559 3.73347 3.78388 3.87482 3.88973 3.89817 3.91332 3.92431 3.92790 3.93506 4.96257 4.97575 4.97948 4.99488 5.01940 5.04195 5.05601 5.35146 5.37049 5.38264 5.40934 5.42357 5.44922 5.47450 5.63223 5.64803 5.65126 5.65719 5.66445 5.67830 5.69458 49.85930 49.86217 49.88261 49.90752 49.91198 49.91911 49.97470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.661955 0.353666 0.283278 0.290632 -0.616578 0.345529 -0.671050 0.267510 0.325822 0.406520 -0.737249 0.390306 -0.680973 0.414968 0.270509 -0.760895 0.294055 0.437256 -0.604014 0.343309 0.309352 0.00000 2.89300422e-01 2.50850933e-01 9.79907322e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7353 0.6376 0.2491 1.0046 -43.1411 -33.7082 -53.8764 -2.7513 -2.1283 -1.4603 0.4341 9.8671 -10.3012 -2.7513 -2.1283 -1.4603 -21.8734 2.3623 -0.6593 -2.3631 18.7271 3.5827 17.7763 -3.3826 1.2564 -19.5564 -1016.7027 -347.7137 -343.8849 -60.2489 -65.1320 7.9230 13.4838 4.4228 -1.2622 -282.0701 -227.0426 -114.7778 -45.9594 8.1506 -2.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3222909 8.542E-9 1.841E-5 -0.2531469,1.4104319,-1.1572849,2.8407955,-7.2646771,-1.2698083 C01 [X(H14O7)] -0.1674364 -0.3291257 -0.1409413 -0.000037972 -0.000013822 0.000016673 0.000036397 -0.000006324 -0.000034841 0.000006799 0.000010183 0.000012785 0.000012025 0.000010568 -0.000007841 -0.000011165 0.000010875 -0.000041293 0.000021467 0.000024940 0.000016910 -0.000000589 -0.000024582 0.000003801 -0.000001117 0.000006640 -0.000019127 -0.000010523 -0.000017766 0.000012085 0.000000041 0.000017125 0.000007939 0.000013386 -0.000016133 -0.000001827 0.000000644 -0.000007081 0.000029030 -0.000030043 -0.000011744 0.000015998 0.000016171 0.000031979 -0.000009182 0.000012562 -0.000021259 0.000000302 0.000008800 0.000028824 -0.000007780 -0.000012064 -0.000011074 0.000009099 0.000014237 -0.000017902 -0.000019715 -0.000045545 -0.000001343 -0.000009149 -0.000022123 0.000000564 0.000024380 0.000028612 0.000007334 0.000001753 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9502,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF36 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9503,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; Optimization 7H2O-solo/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 14 11 12 14 15 18 17 18 20 20 21 0.9836 0.9604 1.8554 1.794 0.962 0.9772 0.9736 1.667 0.9615 0.9832 1.7209 1.7565 1.0004 0.9865 0.9615 1.698 0.9617 0.9902 1.9394 0.9739 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 14 14 10 12 12 15 18 18 18 20 20 20 21 21 19 107.3857 96.4097 136.8291 159.8255 104.0492 103.7459 103.8789 154.7334 106.3546 118.4187 109.8501 120.4771 106.5064 114.677 106.1493 107.5369 120.9386 106.5934 118.2956 112.5398 103.6661 99.6179 103.8303 163.4856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 7 13 7 5 7 13 10 12 14 18 10 12 14 18 11 11 13 16 11 11 13 16 16 2 1 4 16 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 171.7905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5915 171.8722 171.8873 181.522 186.6553 181.4536 178.3414 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 3 6 2 3 1 1 9 12 6 6 9 9 8 8 14 14 8 8 10 10 14 14 15 15 17 18 2 21 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 15 18 15 18 17 20 17 20 19 19 16 16 -156.9812 -13.447 15.417 139.4198 59.9314 -46.9698 -69.5241 38.8833 72.1196 -147.4261 179.2374 -40.3082 -77.366 152.3241 155.6443 25.3344 132.5705 -98.6042 -106.6113 22.214 161.3621 29.3462 -78.4683 149.5158 130.6982 -104.2314 -46.589 57.1169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00051 0.00065 0.00110 0.00151 0.00215 0.00250 0.00331 0.00416 0.00493 0.00761 0.00844 0.00977 0.01019 0.01095 0.01254 0.01512 0.01541 0.01785 0.01797 0.01895 0.01981 0.02034 0.02072 0.02216 0.02344 0.02465 0.02643 0.02713 0.02878 0.03576 0.04417 0.05812 0.06681 0.06923 0.07238 0.07718 0.08423 0.10235 0.11939 0.12541 0.20323 0.27815 0.41333 0.43927 0.45253 0.46077 0.47025 0.48226 0.49231 0.49713 0.50091 0.54065 0.54156 0.54181 0.54197 0.54553 Angle between quadratic step and forces= 78.97 degrees. 1 2 3 0.00099303 0.00000426 0.00000000 0.00000424 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 1.85867 1.81482 3.50623 3.39012 1.81788 1.84665 1.83987 3.15023 1.81696 1.85796 3.25202 3.31933 1.89046 1.86428 1.81692 3.20877 1.81744 1.87129 3.66486 1.84032 1.83466 1.87423 1.68267 2.38812 2.78948 1.81600 1.81071 1.81303 2.70061 1.85624 2.06680 1.91725 2.10272 1.85889 2.00149 1.85266 1.87687 2.11078 1.86041 2.06465 1.96419 1.80931 1.73866 1.81218 2.85336 2.99831 2.99484 2.99974 3.00000 3.16816 3.25775 3.16696 3.11264 -2.73984 -0.23469 0.26908 2.43333 1.04600 -0.81978 -1.21342 0.67864 1.25872 -2.57307 3.12828 -0.70351 -1.35029 2.65856 2.71651 0.44217 2.31379 -1.72097 -1.86072 0.38771 2.81630 0.51219 -1.36953 2.60954 2.28111 -1.81918 -0.81313 0.99688 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00019 -0.00052 0.00002 -0.00003 0.00004 -0.00100 0.00003 0.00007 -0.00043 -0.00037 0.00011 0.00010 0.00004 -0.00026 0.00004 0.00009 -0.00007 0.00002 0.00006 0.00033 0.00031 0.00342 0.00084 0.00020 0.00107 0.00048 -0.00127 0.00009 0.00046 -0.00014 -0.00033 0.00016 0.00083 0.00002 -0.00033 0.00076 -0.00011 0.00029 0.00057 -0.00072 -0.00017 0.00003 -0.00033 0.00006 -0.00001 0.00037 0.00046 -0.00041 0.00031 0.00022 -0.00034 0.00060 0.00516 -0.00460 -0.00070 -0.00357 -0.00337 0.00266 0.00362 -0.00086 -0.00029 -0.00024 0.00033 0.00140 0.00064 0.00073 -0.00002 -0.00189 -0.00111 -0.00144 -0.00066 0.00146 0.00085 0.00187 0.00126 0.00533 0.00597 -0.00601 -0.00641 0.00004 -0.00002 0.00019 -0.00052 0.00002 -0.00003 0.00004 -0.00100 0.00003 0.00007 -0.00043 -0.00037 0.00011 0.00010 0.00004 -0.00026 0.00004 0.00009 -0.00007 0.00002 0.00006 0.00033 0.00031 0.00341 0.00084 0.00020 0.00107 0.00048 -0.00127 0.00009 0.00046 -0.00014 -0.00033 0.00016 0.00083 0.00002 -0.00033 0.00076 -0.00011 0.00029 0.00057 -0.00072 -0.00017 0.00003 -0.00033 0.00006 -0.00001 0.00037 0.00046 -0.00040 0.00031 0.00022 -0.00034 0.00060 0.00516 -0.00460 -0.00069 -0.00357 -0.00337 0.00266 0.00362 -0.00086 -0.00029 -0.00024 0.00034 0.00140 0.00064 0.00073 -0.00002 -0.00189 -0.00111 -0.00144 -0.00066 0.00146 0.00085 0.00187 0.00126 0.00533 0.00597 -0.00601 -0.00641 1.85871 1.81480 3.50642 3.38959 1.81790 1.84663 1.83991 3.14923 1.81699 1.85803 3.25159 3.31896 1.89057 1.86438 1.81696 3.20851 1.81748 1.87138 3.66479 1.84035 1.83471 1.87456 1.68297 2.39153 2.79032 1.81620 1.81178 1.81351 2.69934 1.85633 2.06725 1.91711 2.10239 1.85905 2.00232 1.85267 1.87654 2.11153 1.86029 2.06494 1.96476 1.80859 1.73849 1.81221 2.85303 2.99837 2.99482 3.00010 3.00046 3.16775 3.25806 3.16718 3.11230 -2.73924 -0.22953 0.26447 2.43264 1.04243 -0.82315 -1.21076 0.68226 1.25786 -2.57336 3.12804 -0.70318 -1.34889 2.65920 2.71724 0.44214 2.31190 -1.72208 -1.86216 0.38705 2.81776 0.51304 -1.36766 2.61080 2.28645 -1.81321 -0.81914 0.99047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000015 0.003325 0.000994 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.133879e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3604184582 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0176025414 0.000000 0.983565 0.000000 0.960364 1.566584 0.000000 4.038947 3.824135 4.976203 0.000000 2.770710 2.908563 3.585032 3.136950 0.000000 1.855416 2.194864 2.638933 3.390053 0.977207 0.000000 6.090630 5.510727 6.971853 3.360759 4.467491 5.137003 0.000000 6.457268 5.782325 7.307129 3.713796 5.172838 5.738247 0.961491 0.000000 3.058843 2.990385 3.778428 3.690662 0.973616 1.537786 4.296852 4.996605 0.000000 5.262049 4.738720 6.170980 2.392653 3.736383 4.344069 0.983189 1.556759 3.718765 0.000000 3.783009 3.423781 4.727739 0.961983 2.656847 3.015754 2.733021 3.159227 2.999384 1.756512 0.000000 3.250047 3.060671 4.202612 1.572590 1.667032 2.123229 3.253720 3.849722 2.122631 2.356560 1.000388 0.000000 6.253969 5.709634 6.973739 5.110789 4.368256 5.101999 2.700924 3.286160 3.690822 3.130738 4.222859 4.121174 0.000000 6.145440 5.571285 6.938746 4.426447 4.296465 5.036714 1.720895 2.336848 3.789112 2.253263 3.586808 3.681808 0.986534 0.000000 6.842431 6.394868 7.578115 5.543192 4.671368 5.500457 3.136077 3.828344 4.044040 3.606054 4.721969 4.544328 0.961472 1.557345 0.000000 4.032993 3.553906 4.575345 4.730204 2.850436 3.191605 4.108220 4.635131 1.923180 3.875519 3.820789 3.325016 2.681727 3.080663 3.296151 0.000000 4.481530 4.039307 4.858743 5.668458 3.561782 3.794147 4.957759 5.446970 2.603842 4.801377 4.768395 4.242858 3.166180 3.757211 3.711015 0.961746 0.000000 4.847330 4.333865 5.468645 4.787147 3.292542 3.839339 3.488437 4.054496 2.426206 3.463822 3.846069 3.482806 1.698007 2.205898 2.342295 0.990245 1.565085 0.000000 2.738284 1.793972 3.315899 3.588245 3.363456 3.134774 4.247259 4.348171 3.129007 3.653932 2.912303 2.921314 4.542540 4.317006 5.372254 2.886350 3.490167 3.408404 0.000000 3.061914 2.234339 3.633192 3.905568 3.074661 3.023679 4.005098 4.232849 2.581059 3.537530 3.076964 2.907912 3.771364 3.709189 4.593738 1.939361 2.540538 2.492792 0.973857 0.000000 2.979787 2.177819 3.736904 2.677255 3.133939 3.062343 3.561852 3.674815 3.082022 2.857947 2.018831 2.243978 4.363170 3.950984 5.143790 3.166124 3.946664 3.495091 0.970858 1.530683 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3204,.0077,.0332;-2.6929,-.0031,.7905;-4.1094,.4736,.3208;-.4021,-2.6948,-.6692;-1.1317,.1922,-1.6557;-2.0394,.2071,-1.2942;2.5937,-1.4394,.1931;2.7819,-1.8463,1.0437;-.6913,.9431,-1.2196;1.6649,-1.6752,-.0271;-.0514,-1.8564,-.3539;-.4422,-1.1463,-.9401;2.8101,1.2379,-.0904;2.8199,.2587,.0295;3.3118,1.4142,-.8914;.2285,1.9195,.1586;.1245,2.857,.346;1.2005,1.7562,.0635;-1.1467,-.1003,1.695;-.6273,.6447,1.3433;-.7563,-.8786,1.2656; 1.6472194 0.8180538 0.7045949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322290937857 -535.322290938 1 5.336114181977e+02 -2.035114539572e+03 5.818380145198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D+01 1.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.81D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.31D-02 1.50D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.33D-05 8.89D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.60D-08 2.07D-05. 38 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.74D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.514 -0.643 62.037 0.350 -1.017 55.038 74.062 -0.628 73.371 0.254 -0.972 66.677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1568.400S Mon Apr 24 11:38:39 2023 -19.14033 -19.13907 -19.13461 -19.13295 -19.11935 -19.11426 -19.11407 -1.03741 -1.03008 -1.02523 -1.01244 -1.01197 -1.00279 -0.99502 -0.55883 -0.55327 -0.54783 -0.54411 -0.53984 -0.52391 -0.51995 -0.44459 -0.44253 -0.40630 -0.40190 -0.39199 -0.38502 -0.36517 -0.33949 -0.33778 -0.33249 -0.32831 -0.31911 -0.31238 -0.30801 -0.00463 0.02590 0.02982 0.04936 0.05540 0.08247 0.09547 0.11387 0.11574 0.11893 0.12727 0.14198 0.14269 0.14730 0.16899 0.17539 0.17997 0.18897 0.19072 0.19297 0.20688 0.21892 0.22589 0.22714 0.23219 0.24274 0.24455 0.24985 0.25308 0.26830 0.28036 0.28178 0.28405 0.29371 0.30875 0.32353 0.33721 0.35192 0.38766 0.41712 0.43413 0.48106 0.49189 0.50032 0.50179 0.53203 0.54896 0.55257 0.56214 0.56665 0.58222 0.59127 0.61187 0.61892 0.63317 0.63766 0.91001 0.93111 0.93815 0.95699 0.97417 0.98325 0.99182 1.00888 1.01141 1.01762 1.02445 1.03094 1.04616 1.05428 1.05925 1.06525 1.08325 1.08990 1.09435 1.11968 1.13620 1.19822 1.23002 1.23921 1.25893 1.27315 1.28138 1.29638 1.31458 1.32686 1.32967 1.36539 1.36756 1.38814 1.39443 1.40793 1.43753 1.43827 1.45788 1.47901 1.48989 1.54955 1.56878 1.58451 1.59782 1.60304 1.63280 1.67643 1.68366 1.69793 1.73597 1.75762 1.78081 1.79607 1.82092 1.83909 2.00997 2.01530 2.01998 2.03213 2.03830 2.15489 2.19460 2.24691 2.28446 2.29314 2.30794 2.32836 2.36378 2.42741 2.46527 2.48231 2.48823 2.49797 2.51657 2.63862 2.66357 2.66683 2.68958 2.70158 2.73815 2.76118 2.78083 2.81595 3.07344 3.08249 3.09216 3.10195 3.11175 3.11505 3.12154 3.13592 3.14303 3.15739 3.16746 3.16964 3.19214 3.22201 3.28807 3.29314 3.30900 3.31517 3.32583 3.33889 3.37051 3.65731 3.68078 3.69669 3.70853 3.72559 3.73347 3.78388 3.87482 3.88973 3.89817 3.91332 3.92431 3.92790 3.93506 4.96257 4.97575 4.97948 4.99487 5.01940 5.04195 5.05601 5.35146 5.37049 5.38264 5.40934 5.42357 5.44922 5.47450 5.63223 5.64803 5.65126 5.65719 5.66445 5.67830 5.69458 49.85930 49.86217 49.88261 49.90752 49.91198 49.91911 49.97470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.661955 0.353666 0.283278 0.290633 -0.616577 0.345529 -0.671049 0.267509 0.325821 0.406519 -0.737249 0.390306 -0.680973 0.414968 0.270509 -0.760896 0.294055 0.437256 -0.604014 0.343309 0.309352 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.025010 0.054773 0.002979 -0.056310 0.004505 -0.029585 0.048647 0.00000 2.89300686e-01 2.50851171e-01 9.79904223e-02 6.75135747e+01 -6.43031840e-01 6.20374972e+01 3.49731554e-01 -1.01702851e+00 5.50378206e+01 -2.1163 -0.0013 -0.0010 -0.0009 3.7251 4.0162 32.9922 42.6134 52.6489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9820 42.6059 52.6487 78.8784 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3222909 2.763E-9 1.842E-5 0.1761595 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9502,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9503,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3604184582 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0176025414 0.000000 0.983565 0.000000 0.960364 1.566584 0.000000 4.038947 3.824135 4.976203 0.000000 2.770710 2.908563 3.585032 3.136950 0.000000 1.855416 2.194864 2.638933 3.390053 0.977207 0.000000 6.090630 5.510727 6.971853 3.360759 4.467491 5.137003 0.000000 6.457268 5.782325 7.307129 3.713796 5.172838 5.738247 0.961491 0.000000 3.058843 2.990385 3.778428 3.690662 0.973616 1.537786 4.296852 4.996605 0.000000 5.262049 4.738720 6.170980 2.392653 3.736383 4.344069 0.983189 1.556759 3.718765 0.000000 3.783009 3.423781 4.727739 0.961983 2.656847 3.015754 2.733021 3.159227 2.999384 1.756512 0.000000 3.250047 3.060671 4.202612 1.572590 1.667032 2.123229 3.253720 3.849722 2.122631 2.356560 1.000388 0.000000 6.253969 5.709634 6.973739 5.110789 4.368256 5.101999 2.700924 3.286160 3.690822 3.130738 4.222859 4.121174 0.000000 6.145440 5.571285 6.938746 4.426447 4.296465 5.036714 1.720895 2.336848 3.789112 2.253263 3.586808 3.681808 0.986534 0.000000 6.842431 6.394868 7.578115 5.543192 4.671368 5.500457 3.136077 3.828344 4.044040 3.606054 4.721969 4.544328 0.961472 1.557345 0.000000 4.032993 3.553906 4.575345 4.730204 2.850436 3.191605 4.108220 4.635131 1.923180 3.875519 3.820789 3.325016 2.681727 3.080663 3.296151 0.000000 4.481530 4.039307 4.858743 5.668458 3.561782 3.794147 4.957759 5.446970 2.603842 4.801377 4.768395 4.242858 3.166180 3.757211 3.711015 0.961746 0.000000 4.847330 4.333865 5.468645 4.787147 3.292542 3.839339 3.488437 4.054496 2.426206 3.463822 3.846069 3.482806 1.698007 2.205898 2.342295 0.990245 1.565085 0.000000 2.738284 1.793972 3.315899 3.588245 3.363456 3.134774 4.247259 4.348171 3.129007 3.653932 2.912303 2.921314 4.542540 4.317006 5.372254 2.886350 3.490167 3.408404 0.000000 3.061914 2.234339 3.633192 3.905568 3.074661 3.023679 4.005098 4.232849 2.581059 3.537530 3.076964 2.907912 3.771364 3.709189 4.593738 1.939361 2.540538 2.492792 0.973857 0.000000 2.979787 2.177819 3.736904 2.677255 3.133939 3.062343 3.561852 3.674815 3.082022 2.857947 2.018831 2.243978 4.363170 3.950984 5.143790 3.166124 3.946664 3.495091 0.970858 1.530683 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3204,.0077,.0332;-2.6929,-.0031,.7905;-4.1094,.4736,.3208;-.4021,-2.6948,-.6692;-1.1317,.1922,-1.6557;-2.0394,.2071,-1.2942;2.5937,-1.4394,.1931;2.7819,-1.8463,1.0437;-.6913,.9431,-1.2196;1.6649,-1.6752,-.0271;-.0514,-1.8564,-.3539;-.4422,-1.1463,-.9401;2.8101,1.2379,-.0904;2.8199,.2587,.0295;3.3118,1.4142,-.8914;.2285,1.9195,.1586;.1245,2.857,.346;1.2005,1.7562,.0635;-1.1467,-.1003,1.695;-.6273,.6447,1.3433;-.7563,-.8786,1.2656; 1.6472194 0.8180538 0.7045949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322290937858 -535.322290938 1 5.336114115388e+02 -2.035114537394e+03 5.818380190004e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT54.600S Mon Apr 24 11:38:47 2023 -19.14032 -19.13907 -19.13461 -19.13295 -19.11935 -19.11426 -19.11407 -1.03741 -1.03008 -1.02523 -1.01244 -1.01197 -1.00279 -0.99502 -0.55883 -0.55327 -0.54783 -0.54411 -0.53984 -0.52391 -0.51995 -0.44459 -0.44253 -0.40630 -0.40190 -0.39199 -0.38502 -0.36517 -0.33949 -0.33778 -0.33249 -0.32831 -0.31911 -0.31238 -0.30801 -0.00463 0.02590 0.02982 0.04936 0.05540 0.08247 0.09547 0.11387 0.11574 0.11893 0.12727 0.14198 0.14269 0.14730 0.16899 0.17539 0.17997 0.18897 0.19072 0.19297 0.20688 0.21892 0.22589 0.22714 0.23219 0.24274 0.24455 0.24985 0.25308 0.26830 0.28036 0.28178 0.28405 0.29371 0.30875 0.32353 0.33721 0.35192 0.38766 0.41712 0.43413 0.48106 0.49189 0.50032 0.50179 0.53203 0.54896 0.55257 0.56214 0.56665 0.58222 0.59127 0.61187 0.61892 0.63317 0.63766 0.91001 0.93111 0.93815 0.95699 0.97417 0.98325 0.99182 1.00888 1.01141 1.01762 1.02445 1.03094 1.04616 1.05428 1.05925 1.06525 1.08325 1.08990 1.09435 1.11968 1.13620 1.19822 1.23002 1.23921 1.25893 1.27315 1.28138 1.29638 1.31458 1.32686 1.32967 1.36539 1.36756 1.38814 1.39443 1.40793 1.43753 1.43827 1.45788 1.47901 1.48989 1.54955 1.56878 1.58451 1.59782 1.60304 1.63280 1.67643 1.68366 1.69793 1.73597 1.75762 1.78081 1.79607 1.82092 1.83909 2.00997 2.01530 2.01998 2.03213 2.03830 2.15489 2.19460 2.24691 2.28446 2.29314 2.30794 2.32836 2.36378 2.42741 2.46527 2.48231 2.48823 2.49797 2.51657 2.63862 2.66357 2.66683 2.68958 2.70158 2.73815 2.76118 2.78083 2.81595 3.07344 3.08249 3.09216 3.10195 3.11175 3.11505 3.12154 3.13592 3.14303 3.15739 3.16746 3.16964 3.19214 3.22201 3.28807 3.29314 3.30900 3.31517 3.32583 3.33889 3.37051 3.65731 3.68078 3.69669 3.70853 3.72559 3.73347 3.78388 3.87482 3.88973 3.89817 3.91332 3.92431 3.92790 3.93506 4.96257 4.97575 4.97948 4.99488 5.01940 5.04195 5.05601 5.35146 5.37049 5.38264 5.40934 5.42357 5.44922 5.47450 5.63223 5.64803 5.65126 5.65719 5.66445 5.67830 5.69458 49.85930 49.86217 49.88261 49.90752 49.91198 49.91911 49.97470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.661955 0.353666 0.283278 0.290632 -0.616578 0.345529 -0.671050 0.267510 0.325822 0.406520 -0.737248 0.390306 -0.680973 0.414968 0.270509 -0.760895 0.294055 0.437255 -0.604014 0.343309 0.309352 0.00000 0.7353 0.6376 0.2491 1.0046 -43.1411 -33.7082 -53.8765 -2.7513 -2.1283 -1.4603 0.4341 9.8671 -10.3012 -2.7513 -2.1283 -1.4603 -21.8734 2.3623 -0.6593 -2.3631 18.7271 3.5827 17.7763 -3.3826 1.2564 -19.5564 -1016.7027 -347.7138 -343.8849 -60.2489 -65.1320 7.9230 13.4838 4.4228 -1.2622 -282.0702 -227.0426 -114.7778 -45.9594 8.1506 -2.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222909 RMSD=4.153e-09 Dipole=-0.1674365,-0.3291255,-0.1409416 Quadrupole=-0.2531463,1.4104307,-1.1572844,2.8407944,-7.264678,-1.2698099 PG=C01 [X(H14O7)] 0 -0.8348088899 2.4140849266 2.1286068712 0 -1.2068349675 2.2150122698 1.2401432558 0 -1.539404986 2.7999661693 2.6548560784 0 2.1759817285 1.6974951767 -0.466530017 0 0.7516479122 0.1577490086 1.8660456721 0 0.2697079966 0.9266068769 2.2287087768 0 1.4505539411 -0.950249978 -2.4050602478 0 1.1734771718 -0.5606446325 -3.2392675318 0 0.0478787228 -0.4715461589 1.628087996 0 1.5393943274 -0.206541557 -1.7681405411 0 1.4763900222 1.0405358615 -0.5327606515 0 1.3157580311 0.7018844299 0.3947567692 0 -0.0972945862 -2.817908651 -1.2172025384 0 0.4788677602 -2.194024327 -1.7192524769 0 0.4662253587 -3.5524876379 -0.957844375 0 -1.3517198826 -1.2743263949 0.581527425 0 -2.1379286541 -1.7034078388 0.9318431672 0 -0.9411888158 -1.9122953363 -0.0549047207 0 -1.4024319232 1.4499595288 -0.3706864356 0 -1.5314137314 0.5071784697 -0.1635026371 0 -0.4847272809 1.4952264957 -0.684269427 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9503,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3604184582 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0176025414 0.000000 0.983565 0.000000 0.960364 1.566584 0.000000 4.038947 3.824135 4.976203 0.000000 2.770710 2.908563 3.585032 3.136950 0.000000 1.855416 2.194864 2.638933 3.390053 0.977207 0.000000 6.090630 5.510727 6.971853 3.360759 4.467491 5.137003 0.000000 6.457268 5.782325 7.307129 3.713796 5.172838 5.738247 0.961491 0.000000 3.058843 2.990385 3.778428 3.690662 0.973616 1.537786 4.296852 4.996605 0.000000 5.262049 4.738720 6.170980 2.392653 3.736383 4.344069 0.983189 1.556759 3.718765 0.000000 3.783009 3.423781 4.727739 0.961983 2.656847 3.015754 2.733021 3.159227 2.999384 1.756512 0.000000 3.250047 3.060671 4.202612 1.572590 1.667032 2.123229 3.253720 3.849722 2.122631 2.356560 1.000388 0.000000 6.253969 5.709634 6.973739 5.110789 4.368256 5.101999 2.700924 3.286160 3.690822 3.130738 4.222859 4.121174 0.000000 6.145440 5.571285 6.938746 4.426447 4.296465 5.036714 1.720895 2.336848 3.789112 2.253263 3.586808 3.681808 0.986534 0.000000 6.842431 6.394868 7.578115 5.543192 4.671368 5.500457 3.136077 3.828344 4.044040 3.606054 4.721969 4.544328 0.961472 1.557345 0.000000 4.032993 3.553906 4.575345 4.730204 2.850436 3.191605 4.108220 4.635131 1.923180 3.875519 3.820789 3.325016 2.681727 3.080663 3.296151 0.000000 4.481530 4.039307 4.858743 5.668458 3.561782 3.794147 4.957759 5.446970 2.603842 4.801377 4.768395 4.242858 3.166180 3.757211 3.711015 0.961746 0.000000 4.847330 4.333865 5.468645 4.787147 3.292542 3.839339 3.488437 4.054496 2.426206 3.463822 3.846069 3.482806 1.698007 2.205898 2.342295 0.990245 1.565085 0.000000 2.738284 1.793972 3.315899 3.588245 3.363456 3.134774 4.247259 4.348171 3.129007 3.653932 2.912303 2.921314 4.542540 4.317006 5.372254 2.886350 3.490167 3.408404 0.000000 3.061914 2.234339 3.633192 3.905568 3.074661 3.023679 4.005098 4.232849 2.581059 3.537530 3.076964 2.907912 3.771364 3.709189 4.593738 1.939361 2.540538 2.492792 0.973857 0.000000 2.979787 2.177819 3.736904 2.677255 3.133939 3.062343 3.561852 3.674815 3.082022 2.857947 2.018831 2.243978 4.363170 3.950984 5.143790 3.166124 3.946664 3.495091 0.970858 1.530683 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3204,.0077,.0332;-2.6929,-.0031,.7905;-4.1094,.4736,.3208;-.4021,-2.6948,-.6692;-1.1317,.1922,-1.6557;-2.0394,.2071,-1.2942;2.5937,-1.4394,.1931;2.7819,-1.8463,1.0437;-.6913,.9431,-1.2196;1.6649,-1.6752,-.0271;-.0514,-1.8564,-.3539;-.4422,-1.1463,-.9401;2.8101,1.2379,-.0904;2.8199,.2587,.0295;3.3118,1.4142,-.8914;.2285,1.9195,.1586;.1245,2.857,.346;1.2005,1.7562,.0635;-1.1467,-.1003,1.695;-.6273,.6447,1.3433;-.7563,-.8786,1.2656; 1.6472194 0.8180538 0.7045949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322290937858 -535.322290938 1 5.336114115388e+02 -2.035114537394e+03 5.818380190004e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.4208 167.08 0.0470 0.000 35 36 0.69222 -535.049582893 2 Singlet-A 7.5749 163.68 0.0238 0.000 33 36 0.19285 34 36 0.65897 34 38 -0.12012 3 Singlet-A 7.7372 160.24 0.0298 0.000 33 36 0.63300 33 38 -0.17429 34 36 -0.15843 34 38 0.14113 4 Singlet-A 7.8330 158.29 0.0346 0.000 31 37 0.11353 32 36 0.66187 32 38 0.14133 5 Singlet-A 7.9120 156.70 0.0371 0.000 31 36 0.65341 31 38 0.12124 32 37 0.14719 6 Singlet-A 8.0824 153.40 0.0672 0.000 29 36 -0.39967 29 37 0.17357 30 36 0.51115 7 Singlet-A 8.1085 152.91 0.0921 0.000 29 36 0.50753 30 36 0.39499 30 37 0.16989 8 Singlet-A 8.2896 149.57 0.0230 0.000 33 36 -0.18920 33 38 -0.22806 33 39 -0.18690 34 36 0.16720 34 38 0.40290 34 39 0.24772 35 37 -0.10278 35 38 -0.26956 35 39 -0.11372 9 Singlet-A 8.3227 148.97 0.0042 0.000 34 37 0.12857 35 37 0.67847 10 Singlet-A 8.4531 146.67 0.0238 0.000 34 37 0.31038 34 38 0.19548 35 38 0.55758 11 Singlet-A 8.4776 146.25 0.0277 0.000 30 36 -0.13397 33 37 0.23070 34 37 0.53083 34 38 -0.23369 35 38 -0.26380 12 Singlet-A 8.6608 143.16 0.0077 0.000 33 37 0.19698 33 38 0.51412 33 39 0.11550 34 38 0.37819 13 Singlet-A 8.7147 142.27 0.0025 0.000 33 37 0.60521 33 38 -0.20182 34 37 -0.26913 14 Singlet-A 8.7598 141.54 0.0008 0.000 28 36 0.18652 31 36 -0.20648 31 37 0.11521 31 38 0.11758 32 37 0.54934 32 38 -0.13974 32 40 0.18276 15 Singlet-A 8.8177 140.61 0.0048 0.000 28 36 -0.18529 31 37 0.13231 31 40 0.17549 32 36 -0.16138 32 37 0.19826 32 38 0.49000 32 39 -0.20191 32 40 -0.11691 16 Singlet-A 8.8234 140.52 0.0034 0.000 28 36 0.24678 29 36 0.11071 29 37 0.14169 30 37 -0.12056 31 37 0.50623 31 40 0.10960 32 36 -0.13753 32 37 -0.20324 17 Singlet-A 8.9238 138.94 0.0110 0.000 29 36 -0.14889 29 37 0.17826 29 38 -0.10604 30 36 -0.12850 30 37 0.36291 30 38 -0.15490 31 38 -0.16369 34 39 0.12048 35 39 -0.36104 18 Singlet-A 8.9433 138.63 0.0033 0.000 28 36 0.51833 29 37 -0.27595 31 37 -0.14778 32 38 0.12828 32 40 -0.12742 35 39 -0.10419 19 Singlet-A 8.9881 137.94 0.0066 0.000 29 36 -0.10781 29 37 -0.10812 30 37 0.37341 31 37 0.11921 32 37 -0.10580 32 38 -0.10570 35 39 0.49288 20 Singlet-A 9.0142 137.54 0.0140 0.000 28 36 0.21288 29 37 0.41493 30 37 -0.12818 31 37 -0.18784 31 38 -0.20887 32 37 0.17853 35 39 0.26719 PT1622.600S Mon Apr 24 11:42:22 2023 -19.14032 -19.13907 -19.13461 -19.13295 -19.11935 -19.11426 -19.11407 -1.03741 -1.03008 -1.02523 -1.01244 -1.01197 -1.00279 -0.99502 -0.55883 -0.55327 -0.54783 -0.54411 -0.53984 -0.52391 -0.51995 -0.44459 -0.44253 -0.40630 -0.40190 -0.39199 -0.38502 -0.36517 -0.33949 -0.33778 -0.33249 -0.32831 -0.31911 -0.31238 -0.30801 -0.00463 0.02590 0.02982 0.04936 0.05540 0.08247 0.09547 0.11387 0.11574 0.11893 0.12727 0.14198 0.14269 0.14730 0.16899 0.17539 0.17997 0.18897 0.19072 0.19297 0.20688 0.21892 0.22589 0.22714 0.23219 0.24274 0.24455 0.24985 0.25308 0.26830 0.28036 0.28178 0.28405 0.29371 0.30875 0.32353 0.33721 0.35192 0.38766 0.41712 0.43413 0.48106 0.49189 0.50032 0.50179 0.53203 0.54896 0.55257 0.56214 0.56665 0.58222 0.59127 0.61187 0.61892 0.63317 0.63766 0.91001 0.93111 0.93815 0.95699 0.97417 0.98325 0.99182 1.00888 1.01141 1.01762 1.02445 1.03094 1.04616 1.05428 1.05925 1.06525 1.08325 1.08990 1.09435 1.11968 1.13620 1.19822 1.23002 1.23921 1.25893 1.27315 1.28138 1.29638 1.31458 1.32686 1.32967 1.36539 1.36756 1.38814 1.39443 1.40793 1.43753 1.43827 1.45788 1.47901 1.48989 1.54955 1.56878 1.58451 1.59782 1.60304 1.63280 1.67643 1.68366 1.69793 1.73597 1.75762 1.78081 1.79607 1.82092 1.83909 2.00997 2.01530 2.01998 2.03213 2.03830 2.15489 2.19460 2.24691 2.28446 2.29314 2.30794 2.32836 2.36378 2.42741 2.46527 2.48231 2.48823 2.49797 2.51657 2.63862 2.66357 2.66683 2.68958 2.70158 2.73815 2.76118 2.78083 2.81595 3.07344 3.08249 3.09216 3.10195 3.11175 3.11505 3.12154 3.13592 3.14303 3.15739 3.16746 3.16964 3.19214 3.22201 3.28807 3.29314 3.30900 3.31517 3.32583 3.33889 3.37051 3.65731 3.68078 3.69669 3.70853 3.72559 3.73347 3.78388 3.87482 3.88973 3.89817 3.91332 3.92431 3.92790 3.93506 4.96257 4.97575 4.97948 4.99488 5.01940 5.04195 5.05601 5.35146 5.37049 5.38264 5.40934 5.42357 5.44922 5.47450 5.63223 5.64803 5.65126 5.65719 5.66445 5.67830 5.69458 49.85930 49.86217 49.88261 49.90752 49.91198 49.91911 49.97470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.661955 0.353666 0.283278 0.290632 -0.616578 0.345529 -0.671050 0.267510 0.325822 0.406520 -0.737248 0.390306 -0.680973 0.414968 0.270509 -0.760895 0.294055 0.437255 -0.604014 0.343309 0.309352 0.00000 0.7353 0.6376 0.2491 1.0046 -43.1411 -33.7082 -53.8765 -2.7513 -2.1283 -1.4603 0.4341 9.8671 -10.3012 -2.7513 -2.1283 -1.4603 -21.8734 2.3623 -0.6593 -2.3631 18.7271 3.5827 17.7763 -3.3826 1.2564 -19.5564 -1016.7027 -347.7138 -343.8849 -60.2489 -65.1320 7.9230 13.4838 4.4228 -1.2622 -282.0702 -227.0426 -114.7778 -45.9594 8.1506 -2.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222909 RMSD=4.153e-09 PG=C01 [X(H14O7)] 0 -0.8348088899 2.4140849266 2.1286068712 0 -1.2068349675 2.2150122698 1.2401432558 0 -1.539404986 2.7999661693 2.6548560784 0 2.1759817285 1.6974951767 -0.466530017 0 0.7516479122 0.1577490086 1.8660456721 0 0.2697079966 0.9266068769 2.2287087768 0 1.4505539411 -0.950249978 -2.4050602478 0 1.1734771718 -0.5606446325 -3.2392675318 0 0.0478787228 -0.4715461589 1.628087996 0 1.5393943274 -0.206541557 -1.7681405411 0 1.4763900222 1.0405358615 -0.5327606515 0 1.3157580311 0.7018844299 0.3947567692 0 -0.0972945862 -2.817908651 -1.2172025384 0 0.4788677602 -2.194024327 -1.7192524769 0 0.4662253587 -3.5524876379 -0.957844375 0 -1.3517198826 -1.2743263949 0.581527425 0 -2.1379286541 -1.7034078388 0.9318431672 0 -0.9411888158 -1.9122953363 -0.0549047207 0 -1.4024319232 1.4499595288 -0.3706864356 0 -1.5314137314 0.5071784697 -0.1635026371 0 -0.4847272809 1.4952264957 -0.684269427 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8348,2.4141,2.1286;-1.2068,2.215,1.2401;-1.5394,2.8,2.6549;2.176,1.6975,-.4665;.7516,.1577,1.866;.2697,.9266,2.2287;1.4506,-.9503,-2.4051;1.1735,-.5606,-3.2393;.0479,-.4715,1.6281;1.5394,-.2065,-1.7681;1.4764,1.0405,-.5328;1.3158,.7019,.3948;-.0973,-2.8179,-1.2172;.4789,-2.194,-1.7193;.4662,-3.5525,-.9578;-1.3517,-1.2743,.5815;-2.1379,-1.7034,.9318;-.9412,-1.9123,-.0549;-1.4024,1.45,-.3707;-1.5314,.5072,-.1635;-.4847,1.4952,-.6843; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF36 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 384.3604184582 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0176025414 0.000000 0.983565 0.000000 0.960364 1.566584 0.000000 4.038947 3.824135 4.976203 0.000000 2.770710 2.908563 3.585032 3.136950 0.000000 1.855416 2.194864 2.638933 3.390053 0.977207 0.000000 6.090630 5.510727 6.971853 3.360759 4.467491 5.137003 0.000000 6.457268 5.782325 7.307129 3.713796 5.172838 5.738247 0.961491 0.000000 3.058843 2.990385 3.778428 3.690662 0.973616 1.537786 4.296852 4.996605 0.000000 5.262049 4.738720 6.170980 2.392653 3.736383 4.344069 0.983189 1.556759 3.718765 0.000000 3.783009 3.423781 4.727739 0.961983 2.656847 3.015754 2.733021 3.159227 2.999384 1.756512 0.000000 3.250047 3.060671 4.202612 1.572590 1.667032 2.123229 3.253720 3.849722 2.122631 2.356560 1.000388 0.000000 6.253969 5.709634 6.973739 5.110789 4.368256 5.101999 2.700924 3.286160 3.690822 3.130738 4.222859 4.121174 0.000000 6.145440 5.571285 6.938746 4.426447 4.296465 5.036714 1.720895 2.336848 3.789112 2.253263 3.586808 3.681808 0.986534 0.000000 6.842431 6.394868 7.578115 5.543192 4.671368 5.500457 3.136077 3.828344 4.044040 3.606054 4.721969 4.544328 0.961472 1.557345 0.000000 4.032993 3.553906 4.575345 4.730204 2.850436 3.191605 4.108220 4.635131 1.923180 3.875519 3.820789 3.325016 2.681727 3.080663 3.296151 0.000000 4.481530 4.039307 4.858743 5.668458 3.561782 3.794147 4.957759 5.446970 2.603842 4.801377 4.768395 4.242858 3.166180 3.757211 3.711015 0.961746 0.000000 4.847330 4.333865 5.468645 4.787147 3.292542 3.839339 3.488437 4.054496 2.426206 3.463822 3.846069 3.482806 1.698007 2.205898 2.342295 0.990245 1.565085 0.000000 2.738284 1.793972 3.315899 3.588245 3.363456 3.134774 4.247259 4.348171 3.129007 3.653932 2.912303 2.921314 4.542540 4.317006 5.372254 2.886350 3.490167 3.408404 0.000000 3.061914 2.234339 3.633192 3.905568 3.074661 3.023679 4.005098 4.232849 2.581059 3.537530 3.076964 2.907912 3.771364 3.709189 4.593738 1.939361 2.540538 2.492792 0.973857 0.000000 2.979787 2.177819 3.736904 2.677255 3.133939 3.062343 3.561852 3.674815 3.082022 2.857947 2.018831 2.243978 4.363170 3.950984 5.143790 3.166124 3.946664 3.495091 0.970858 1.530683 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3204,.0077,.0332;-2.6929,-.0031,.7905;-4.1094,.4736,.3208;-.4021,-2.6948,-.6692;-1.1317,.1922,-1.6557;-2.0394,.2071,-1.2942;2.5937,-1.4394,.1931;2.7819,-1.8463,1.0437;-.6913,.9431,-1.2196;1.6649,-1.6752,-.0271;-.0514,-1.8564,-.3539;-.4422,-1.1463,-.9401;2.8101,1.2379,-.0904;2.8199,.2587,.0295;3.3118,1.4142,-.8914;.2285,1.9195,.1586;.1245,2.857,.346;1.2005,1.7562,.0635;-1.1467,-.1003,1.695;-.6273,.6447,1.3433;-.7563,-.8786,1.2656; 1.6472194 0.8180538 0.7045949 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.90D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328012815088 -535.344100240359 -0.016087425271 -535.344205939576 -0.000105699217 -535.344266625028 -0.000060685452 -535.344280808755 -0.000014183727 -535.344281032980 -0.000000224225 -535.344281085537 -0.000000052557 -535.344281089790 -0.000000004253 -535.344281089837 -0.000000000047 -535.344281089863 -0.000000000026 -535.344281090 10 5.335510244283e+02 -2.035198055645e+03 5.819599342106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT512.299S Mon Apr 24 11:43:27 2023 -19.13841 -19.13716 -19.13378 -19.13218 -19.11811 -19.11361 -19.11317 -1.03507 -1.02754 -1.02294 -1.00990 -1.00968 -1.00045 -0.99256 -0.55623 -0.55060 -0.54540 -0.54195 -0.53721 -0.52154 -0.51784 -0.44356 -0.44160 -0.40558 -0.40106 -0.39183 -0.38484 -0.36512 -0.33840 -0.33672 -0.33203 -0.32807 -0.31841 -0.31209 -0.30765 -0.00494 0.02511 0.02926 0.04879 0.05444 0.08154 0.09515 0.11330 0.11522 0.11966 0.12732 0.14107 0.14170 0.14641 0.16761 0.17402 0.17808 0.18625 0.18751 0.19006 0.20385 0.21597 0.22331 0.22391 0.22984 0.23816 0.24274 0.24551 0.25035 0.26641 0.27681 0.27952 0.28157 0.29050 0.30209 0.31675 0.32992 0.34499 0.36929 0.40572 0.42019 0.45923 0.46402 0.47340 0.48342 0.50586 0.51366 0.51814 0.53015 0.53269 0.54019 0.55151 0.56191 0.57250 0.58327 0.58872 0.59667 0.60926 0.61938 0.63152 0.63451 0.67135 0.68972 0.71809 0.72795 0.74288 0.75081 0.77127 0.78148 0.79788 0.80405 0.81293 0.82315 0.82548 0.83877 0.84340 0.85571 0.86694 0.87537 0.87736 0.88527 0.90136 0.91942 0.92339 0.93951 0.94371 0.95441 0.96376 0.97568 0.98008 0.99840 1.00243 1.00998 1.02791 1.03579 1.04723 1.05736 1.06734 1.07616 1.08912 1.10174 1.11211 1.11524 1.12212 1.13568 1.14082 1.14784 1.15751 1.19389 1.19786 1.20909 1.21286 1.21788 1.23096 1.23663 1.26102 1.27228 1.28659 1.29777 1.30949 1.32667 1.33110 1.35875 1.37876 1.38484 1.40293 1.41568 1.43026 1.47471 1.47751 1.48945 1.51649 1.52398 1.53605 1.55119 1.55901 1.56213 1.57997 1.58894 1.61415 1.62325 1.67594 1.70983 1.73718 1.75539 1.79548 1.80602 1.86378 1.87240 1.94292 1.97030 1.97964 2.01332 2.04524 2.09386 2.12775 2.18490 2.19545 2.19884 2.23485 2.30779 2.67797 2.68189 2.70363 2.71625 2.72322 2.73482 2.76665 2.78841 2.82984 2.84715 2.86400 2.88608 2.92423 2.93259 3.09270 3.09776 3.12497 3.13206 3.15619 3.16560 3.18147 3.22157 3.23574 3.25224 3.27815 3.29557 3.31032 3.32505 3.34181 3.34538 3.36615 3.38749 3.40505 3.41066 3.42004 3.43248 3.43863 3.44886 3.46456 3.47768 3.48682 3.49895 3.50882 3.52539 3.54610 3.54651 3.57312 3.58660 3.59966 3.75850 3.78764 3.80245 3.81858 3.86741 3.89258 3.93979 3.99025 3.99839 4.02157 4.02421 4.05936 4.11413 4.12332 4.14718 4.14820 4.19653 4.20341 4.22766 4.25934 4.26925 4.28942 4.31474 4.33828 4.34951 4.36727 4.38136 4.42190 4.62041 4.62941 4.63933 4.64193 4.64798 4.69638 4.73534 4.81612 4.82384 4.83178 4.84658 4.86978 4.88221 4.89322 5.02852 5.04693 5.07510 5.08569 5.09907 5.11011 5.11981 5.14771 5.15485 5.16677 5.18985 5.19625 5.23429 5.24316 5.24731 5.26363 5.27867 5.28440 5.29640 5.31431 5.32165 5.33244 5.34330 5.38753 5.38792 5.39315 5.39827 5.41210 5.44213 5.45558 5.46555 5.47756 5.48160 5.50089 5.50553 5.52148 5.56214 5.57383 5.57818 5.58394 5.58874 5.60055 5.60766 5.61498 5.65151 5.67724 5.71723 5.72461 5.75614 5.76259 5.77288 5.79172 5.80743 5.83318 5.86976 5.90274 6.91643 6.92683 6.95311 6.96022 6.97170 7.00113 7.00686 7.02612 7.02735 7.04103 7.07126 7.07576 7.09116 7.14728 14.34142 14.35874 14.36319 14.36781 14.37287 14.38718 14.39512 14.40090 14.40894 14.41067 14.41803 14.42110 14.42808 14.43011 14.44538 14.44996 14.45816 14.46388 14.47323 14.49454 14.52237 14.65217 14.65283 14.66272 14.66848 14.67491 14.69777 14.70924 15.03322 15.04898 15.05706 15.06087 15.07860 15.09170 15.10438 49.99206 50.00214 50.00885 50.01247 50.02303 50.04265 50.08285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.654732 0.400922 0.234846 0.243189 -0.625368 0.336431 -0.690173 0.232562 0.310306 0.447858 -0.716290 0.453474 -0.701961 0.469498 0.232366 -0.704252 0.243506 0.476363 -0.605791 0.325771 0.291477 -0.00000 0.7518 0.5833 0.2076 0.9739 -42.6995 -33.8156 -53.0586 -2.4698 -1.9507 -1.3025 0.4918 9.3756 -9.8674 -2.4698 -1.9507 -1.3025 -20.5580 2.5205 -0.6505 -1.9825 17.7739 2.9209 16.7997 -3.3871 1.4051 -18.9108 -1011.3159 -349.6670 -336.4419 -57.4929 -60.6307 8.8581 13.7229 3.7458 -1.2360 -279.7306 -225.5970 -114.8491 -43.7435 8.0519 -2.5932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3442811 RMSD=1.393e-09 Dipole=-0.1400976,-0.3262982,-0.1439765 Quadrupole=-0.2592893,1.4082931,-1.1490038,2.7833164,-6.856723,-1.112054 PG=C01 [X(H14O7)] 0 -0.8348088899 2.4140849266 2.1286068712 0 -1.2068349675 2.2150122698 1.2401432558 0 -1.539404986 2.7999661693 2.6548560784 0 2.1759817285 1.6974951767 -0.466530017 0 0.7516479122 0.1577490086 1.8660456721 0 0.2697079966 0.9266068769 2.2287087768 0 1.4505539411 -0.950249978 -2.4050602478 0 1.1734771718 -0.5606446325 -3.2392675318 0 0.0478787228 -0.4715461589 1.628087996 0 1.5393943274 -0.206541557 -1.7681405411 0 1.4763900222 1.0405358615 -0.5327606515 0 1.3157580311 0.7018844299 0.3947567692 0 -0.0972945862 -2.817908651 -1.2172025384 0 0.4788677602 -2.194024327 -1.7192524769 0 0.4662253587 -3.5524876379 -0.957844375 0 -1.3517198826 -1.2743263949 0.581527425 0 -2.1379286541 -1.7034078388 0.9318431672 0 -0.9411888158 -1.9122953363 -0.0549047207 0 -1.4024319232 1.4499595288 -0.3706864356 0 -1.5314137314 0.5071784697 -0.1635026371 0 -0.4847272809 1.4952264957 -0.684269427