Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF35 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:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0322;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071385/Gau-1272.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071385/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF35/ #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/ CONF35 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 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9696 0.9792 1.63 1.8129 0.9887 1.6748 0.9654 1.7768 0.9714 0.9813 0.9577 1.9316 0.9587 1.6498 0.9589 1.0006 1.7106 0.9836 0.9584 0.9921 0.9583 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 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 103.876 101.6979 102.0802 160.3365 98.9482 103.5371 101.8214 94.9915 118.244 105.9576 163.7718 163.7103 105.2511 106.934 113.5695 106.0618 117.9346 111.96 107.0367 111.6059 105.7085 112.3058 116.8244 106.3143 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 11 1 13 11 11 1 13 11 4 15 17 20 4 15 17 20 16 13 16 19 16 13 16 19 1 4 19 13 1 4 19 13 -1 -1 -1 -1 -2 -2 -2 -2 173.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3464 173.4071 176.3577 179.6304 171.8446 176.3839 180.503 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 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 18 -60.9398 44.513 -179.3192 -46.1477 74.4941 -152.3344 4.6605 115.7722 -106.7783 138.5333 12.598 -102.0904 -58.2573 47.7076 51.012 -51.3358 0.0929 -121.1751 -95.7916 140.9998 38.3617 168.1002 153.293 -76.9685 162.3749 -80.5653 37.4413 154.5012 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 364 245 385.3964703645 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= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00166 0.00232 0.00336 0.00485 0.00495 0.00562 0.00738 0.00929 0.01218 0.01444 0.01943 0.02221 0.02711 0.03143 0.03444 0.03623 0.04045 0.05150 0.05370 0.05853 0.06238 0.06700 0.07005 0.07459 0.07848 0.08192 0.08551 0.09260 0.09453 0.10350 0.11310 0.12243 0.12508 0.13463 0.15407 0.15937 0.16419 0.19003 0.19560 0.21221 0.31243 0.36016 0.47091 0.48745 0.49979 0.50333 0.52305 0.52884 0.53601 0.54508 0.55317 0.55807 0.55858 0.55882 0.56159 0.71661 -4.03767765e-08 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 1.83994 1.84664 3.14962 3.50619 1.86434 3.25190 1.83472 3.39059 1.84031 1.85864 1.81481 3.66571 1.81696 3.20847 1.81791 1.89056 3.31927 1.85800 1.81699 1.87137 1.81747 1.81615 1.81301 1.81142 2.70000 1.73830 1.81216 1.80891 1.68300 2.39031 1.87452 2.78973 2.85309 1.85273 1.87692 2.11077 1.85889 2.10293 2.00183 1.91718 2.06673 1.85626 1.96470 2.06476 1.86044 3.00097 3.08411 2.99833 2.99874 3.17343 2.96337 3.11530 3.11906 -1.21182 0.68052 3.12814 -0.70308 1.25821 -2.57302 0.26666 2.43372 -1.86047 2.31413 0.38799 -1.72060 -0.82105 1.04449 0.99421 -0.81527 -0.23249 -2.74069 -1.81706 2.28259 0.51217 2.81686 2.60967 -1.36882 2.71619 -1.35066 0.44132 2.65766 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00014 0.00000 -0.00001 -0.00001 -0.00002 0.00018 -0.00002 -0.00003 -0.00001 0.00013 -0.00001 -0.00001 -0.00001 -0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00020 -0.00020 -0.00002 -0.00001 -0.00017 0.00010 0.00057 0.00001 0.00013 -0.00007 -0.00000 0.00002 0.00003 0.00001 -0.00000 0.00018 0.00013 0.00002 -0.00001 0.00024 0.00004 -0.00000 -0.00005 -0.00001 -0.00014 -0.00008 0.00024 0.00002 0.00020 -0.00012 0.00054 0.00056 -0.00000 0.00017 -0.00005 0.00013 -0.00086 -0.00022 0.00022 0.00017 0.00029 0.00024 -0.00066 -0.00072 -0.00045 -0.00038 0.00096 0.00019 0.00044 0.00017 -0.00011 0.00012 -0.00007 0.00015 -0.00035 -0.00024 -0.00051 -0.00040 -0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 -0.00017 0.00001 0.00001 0.00000 -0.00018 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00018 -0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00011 0.00001 0.00003 0.00001 -0.00003 -0.00013 0.00013 0.00002 -0.00009 0.00007 -0.00002 0.00010 0.00003 -0.00003 0.00003 -0.00005 0.00014 -0.00029 0.00004 0.00007 -0.00009 -0.00018 -0.00011 0.00002 0.00004 0.00023 -0.00010 -0.00005 -0.00012 -0.00007 -0.00008 -0.00021 -0.00025 -0.00039 -0.00017 -0.00030 -0.00019 -0.00015 -0.00020 -0.00024 0.00019 0.00035 0.00018 0.00026 0.00023 0.00021 0.00018 0.00016 0.00042 0.00053 0.00034 0.00045 -0.00003 -0.00002 -0.00016 -0.00002 -0.00000 -0.00006 -0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00014 0.00020 -0.00021 0.00000 0.00000 -0.00012 0.00006 0.00046 0.00002 0.00016 -0.00007 -0.00003 -0.00011 0.00016 0.00003 -0.00009 0.00025 0.00012 0.00012 0.00001 0.00021 0.00008 -0.00006 0.00009 -0.00030 -0.00010 -0.00001 0.00015 -0.00016 0.00008 -0.00011 0.00058 0.00079 -0.00011 0.00012 -0.00017 0.00006 -0.00094 -0.00042 -0.00004 -0.00022 0.00012 -0.00006 -0.00085 -0.00087 -0.00065 -0.00062 0.00115 0.00054 0.00062 0.00043 0.00013 0.00033 0.00011 0.00031 0.00007 0.00029 -0.00017 0.00005 1.83991 1.84662 3.14945 3.50617 1.86434 3.25184 1.83469 3.39060 1.84030 1.85862 1.81480 3.66565 1.81695 3.20847 1.81790 1.89054 3.31920 1.85799 1.81698 1.87136 1.81746 1.81615 1.81314 1.81162 2.69979 1.73830 1.81216 1.80879 1.68306 2.39077 1.87454 2.78989 2.85302 1.85270 1.87681 2.11093 1.85892 2.10285 2.00208 1.91730 2.06685 1.85627 1.96492 2.06484 1.86039 3.00106 3.08382 2.99823 2.99873 3.17359 2.96321 3.11538 3.11895 -1.21124 0.68132 3.12803 -0.70296 1.25803 -2.57296 0.26572 2.43330 -1.86051 2.31391 0.38810 -1.72066 -0.82190 1.04362 0.99357 -0.81589 -0.23134 -2.74016 -1.81643 2.28303 0.51230 2.81720 2.60978 -1.36851 2.71626 -1.35037 0.44115 2.65771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000680 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.018690e-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 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9737 0.9772 1.6667 1.8554 0.9866 1.7208 0.9709 1.7942 0.9738 0.9836 0.9604 1.9398 0.9615 1.6978 0.962 1.0004 1.7565 0.9832 0.9615 0.9903 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 104.0578 103.8776 103.7867 154.6986 99.5971 103.829 103.6429 96.4285 136.9545 107.4019 159.8397 163.4699 106.1537 107.5397 120.9385 106.5066 120.4893 114.6963 109.8464 118.4146 106.3557 112.5693 118.3022 106.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 1 13 11 11 1 13 4 15 17 20 4 15 17 16 13 16 19 16 13 16 1 4 19 13 1 4 19 -1 -1 -1 -1 -2 -2 -2 171.9431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7067 171.7917 171.8154 181.8244 169.7885 178.4936 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 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 -69.4319 38.9911 179.2292 -40.2838 72.09 -147.423 15.2783 139.442 -106.5971 132.5896 22.2299 -98.5833 -47.0428 59.8449 56.9643 -46.7115 -13.3208 -157.0302 -104.1096 130.783 29.3453 161.3944 149.5232 -78.4277 155.6262 -77.3872 25.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177898570 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:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0323;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; 0.000000 0.969645 0.000000 0.979176 1.534404 0.000000 4.259658 3.753613 4.971664 0.000000 3.441395 3.211988 3.131889 4.403846 0.000000 3.222045 3.161018 3.063812 4.013017 0.965380 0.000000 2.754790 3.036544 1.812939 6.110604 2.732724 2.990168 0.000000 2.894254 2.982843 2.135224 5.544525 1.776772 2.149992 0.981256 0.000000 3.141804 2.660814 3.011932 3.797308 0.971434 1.521405 3.023697 2.192668 0.000000 3.350634 3.469944 2.418085 6.676695 3.205202 3.677737 0.957677 1.548133 3.388981 0.000000 4.373645 3.687712 5.066627 0.988662 4.556319 4.363552 6.197618 5.650754 3.789576 6.640098 0.000000 4.579427 3.921931 5.376631 1.547644 5.337879 5.120506 6.695702 6.256102 4.547808 7.126629 0.958695 0.000000 2.624425 2.947761 2.961552 3.476010 3.020264 2.155640 3.829950 3.443970 3.131886 4.710350 4.122656 4.598679 0.000000 3.078064 3.620709 3.317170 4.308274 3.674486 2.784115 4.083055 3.833370 3.941745 5.021546 5.011486 5.426594 0.958878 0.000000 1.629997 2.058642 2.069716 3.589189 3.007949 2.362481 3.269834 3.055716 2.950959 4.103846 4.047636 4.420211 1.000611 1.565754 0.000000 4.393607 4.237812 5.068636 1.674766 4.522827 3.820473 6.154753 5.605950 4.242945 6.898334 2.659318 3.054189 2.688861 3.281806 3.189322 0.000000 3.642382 3.632325 4.251573 2.176603 3.888491 3.100995 5.302638 4.800246 3.722373 6.095571 3.060745 3.501143 1.710564 2.319966 2.281972 0.983610 0.000000 5.091946 4.930914 5.661044 2.214798 4.610388 3.896549 6.532364 5.884588 4.447248 7.282019 3.163018 3.697543 3.081375 3.609533 3.765089 0.958370 1.548030 0.000000 2.882486 1.970471 3.186257 3.058687 2.876951 3.137816 3.984061 3.509037 1.931582 4.209457 2.640614 3.151631 3.741849 4.647868 3.254986 4.120094 3.839866 4.615787 0.000000 3.306464 2.453305 3.814443 2.156250 3.386517 3.443910 4.786642 4.269748 2.483941 5.113572 1.649785 2.214896 3.712268 4.653174 3.375197 3.438612 3.366097 3.954469 0.992104 0.000000 3.608967 2.660380 3.822473 3.707196 3.469046 3.907747 4.456108 4.021151 2.513930 4.486196 3.083100 3.513167 4.693494 5.592809 4.179805 4.950072 4.753440 5.415121 0.958275 1.560987 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0934,-.1036,-1.677;-.6842,.7114,-1.3475;-1.9924,-.0883,-1.2893;2.7791,.3202,.0461;-1.2754,.1146,1.7526;-.8289,-.6964,1.479;-3.3184,-.0672,-.0532;-2.7152,-.0001,.7179;-.7674,.8144,1.31;-3.8864,.7027,-.011;2.7265,1.3001,-.0747;3.1397,1.4722,-.9225;.0697,-1.8523,-.1032;-.2377,-2.733,-.3249;-.3502,-1.2363,-.7706;2.6976,-1.3485,.1621;1.7569,-1.6013,.026;2.9232,-1.6525,1.0425;.1529,1.8874,-.0063;1.128,1.7051,-.0257;.0582,2.8381,.068; 1.6635567 0.8127896 0.7070959 -19.13908 -19.13865 -19.13521 -19.13411 -19.12289 -19.12019 -19.11766 -1.04158 -1.03263 -1.02886 -1.01854 -1.01346 -1.00904 -0.99990 -0.55918 -0.55399 -0.54864 -0.54683 -0.54130 -0.52963 -0.52522 -0.44763 -0.44533 -0.41018 -0.40522 -0.39718 -0.39023 -0.37056 -0.34088 -0.33892 -0.33387 -0.32961 -0.32431 -0.31511 -0.31246 -0.00688 0.02503 0.02757 0.05009 0.05642 0.07776 0.09360 0.11322 0.11555 0.11990 0.12202 0.14006 0.14478 0.15129 0.16454 0.16993 0.17783 0.18370 0.18638 0.19510 0.20403 0.21462 0.22434 0.22955 0.23353 0.23999 0.24322 0.24839 0.25036 0.27201 0.27860 0.28518 0.29385 0.30431 0.32032 0.33488 0.33960 0.34714 0.38323 0.41829 0.43612 0.47563 0.49023 0.49378 0.50363 0.52245 0.54545 0.55346 0.55904 0.56443 0.58138 0.59369 0.61358 0.62235 0.63759 0.65002 0.89601 0.92454 0.93374 0.95740 0.97110 0.97852 0.98423 1.00148 1.00477 1.01959 1.02920 1.03584 1.04960 1.05142 1.06501 1.07097 1.09373 1.09558 1.10505 1.11090 1.12716 1.19495 1.22084 1.22504 1.24876 1.26371 1.27453 1.29355 1.31067 1.32347 1.33432 1.34749 1.36104 1.39997 1.41279 1.41946 1.42231 1.44163 1.45600 1.47598 1.51049 1.56170 1.56672 1.58365 1.60217 1.60740 1.64847 1.66217 1.67612 1.69510 1.74067 1.74382 1.76615 1.78451 1.82569 1.83236 2.00766 2.01218 2.02640 2.03135 2.04311 2.11791 2.17438 2.24905 2.27367 2.28906 2.31950 2.34601 2.38743 2.46799 2.49765 2.50227 2.52253 2.54935 2.58385 2.64495 2.66643 2.67670 2.69307 2.70999 2.75616 2.77090 2.80057 2.82556 3.07290 3.08523 3.09157 3.09748 3.10319 3.11491 3.12010 3.13164 3.14794 3.15619 3.16148 3.17265 3.19862 3.21519 3.29182 3.29558 3.31374 3.31898 3.32597 3.34804 3.36610 3.63510 3.66850 3.70284 3.70683 3.72739 3.74854 3.77914 3.88159 3.89187 3.90458 3.91284 3.92212 3.93004 3.93852 4.96366 4.98325 4.99332 4.99985 5.01523 5.04284 5.05633 5.36022 5.36711 5.39528 5.41417 5.42151 5.46019 5.47441 5.64565 5.66037 5.66360 5.66693 5.67914 5.68911 5.69552 49.86337 49.86839 49.88491 49.91319 49.91523 49.92324 49.97327 1-A. 1.0423 1.1005 -0.0378 1.5162 -47.8079 -33.9564 -54.3067 -4.7953 0.1945 -4.7104 -2.4509 11.4006 -8.9497 -4.7953 0.1945 -4.7104 -5.1217 2.5606 -0.2701 -7.2754 24.6832 -2.3144 21.2320 -2.3148 -0.8501 -15.7683 -1162.9452 -338.0565 -349.2882 -90.9760 -9.2478 2.1708 -1.0249 8.1031 -15.5462 -278.9268 -234.0884 -119.4902 -54.0418 2.3803 -1.5644 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; 0.000000 0.973653 0.000000 0.977202 1.537901 0.000000 4.296667 3.789416 5.037307 0.000000 3.363715 3.129134 3.135572 4.317589 0.000000 3.133651 3.081664 3.062564 3.951416 0.970892 0.000000 2.770518 3.058295 1.855398 6.145750 2.738572 2.979912 0.000000 2.908409 2.990042 2.195111 5.571686 1.794222 2.177776 0.983550 0.000000 3.074968 2.581245 3.024432 3.709980 0.973850 1.530691 3.061746 2.234253 0.000000 3.585878 3.779240 2.639919 6.939870 3.316331 3.736968 0.960356 1.566729 3.633691 0.000000 4.368291 3.690972 5.102428 0.986567 4.543125 4.363526 6.254022 5.709923 3.772129 6.974886 0.000000 4.671436 4.044285 5.500823 1.557434 5.372868 5.144129 6.842453 6.395138 4.594546 7.579311 0.961494 0.000000 2.656601 2.999226 3.016128 3.586656 2.913294 2.019656 3.784063 3.424620 3.077857 4.728715 4.222622 4.721582 0.000000 3.136586 3.690425 3.390185 4.426348 3.589141 2.677981 4.040084 3.824925 3.906349 4.976945 5.110571 5.542792 0.961995 0.000000 1.666705 2.122346 2.123463 3.681754 2.922006 2.244325 3.250719 3.061152 2.908531 4.203506 4.120924 4.543993 1.000442 1.572646 0.000000 4.467767 4.297167 5.137661 1.720833 4.247730 3.562327 6.091250 5.511197 4.005756 6.972767 2.700886 3.136088 2.733017 3.360889 3.253949 0.000000 3.736572 3.718985 4.344669 2.253176 3.654463 2.858433 5.262754 4.739226 3.538212 6.171856 3.130633 3.605945 1.756480 2.392762 2.356798 0.983212 0.000000 5.172939 4.996689 5.738760 2.336759 4.348307 3.675113 6.457739 5.782591 4.233145 7.307705 3.286108 3.828395 3.159346 3.714127 3.849940 0.961510 1.556804 0.000000 2.850331 1.923011 3.192027 3.080558 2.886738 3.166023 4.032745 3.554027 1.939809 4.576613 2.681597 3.296083 3.820635 4.730022 3.324672 4.108037 3.875319 4.634747 0.000000 3.292545 2.426257 3.839838 2.205811 3.409055 3.495331 4.847312 4.334189 2.493603 5.469976 1.697847 2.342161 3.845946 4.787008 3.482544 3.488320 3.463693 4.054248 0.990285 0.000000 3.561287 2.603227 3.794161 3.757232 3.490741 3.946752 4.480965 4.039363 2.541048 4.859917 3.166137 3.710896 4.768285 5.668281 4.242395 4.957729 4.801296 5.446832 0.961763 1.565153 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,.1918,-1.6556;-.6917,.9428,-1.2193;-2.0398,.2065,-1.2947;2.82,.2591,.0297;-1.147,-.1005,1.6954;-.7565,-.8786,1.2656;-3.3206,.008,.033;-2.6932,-.0034,.7904;-.6279,.6447,1.3439;-4.1104,.4721,.3212;2.81,1.2383,-.0905;3.3116,1.4146,-.8916;-.0506,-1.8565,-.3544;-.4013,-2.6949,-.6699;-.4418,-1.1462,-.9404;2.5941,-1.4389,.1936;1.6655,-1.675,-.0268;2.7822,-1.8455,1.0444;.2283,1.9193,.1584;1.2004,1.7562,.0633;.124,2.8569,.3451; 1.6471779 0.8179197 0.7045427 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 4.10057823e-01 4.32972726e-01 -1.48881037e-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 0.000840967 -0.000924465 -0.001309556 0.000774887 0.002492886 0.002352568 -0.001626905 0.000673714 -0.000455839 0.000983159 -0.001122256 -0.000696949 -0.002956436 0.000240719 0.000370783 0.002696737 -0.003356563 -0.001800017 0.001441895 -0.000851312 -0.003503141 0.000121688 -0.000688371 0.003078897 0.002781873 0.002259040 0.000246013 -0.003467692 0.002301273 0.000678414 -0.001301467 0.000532691 0.001379076 0.003242636 0.001733814 -0.001475217 -0.000048451 0.000477718 0.003247093 -0.000960320 -0.002694951 -0.002119550 -0.000477613 0.000576379 -0.001418098 0.001884306 0.001985784 -0.000135127 -0.002031098 -0.001089964 -0.000832458 0.000653428 -0.003491354 0.002143391 -0.003536290 -0.002833017 -0.002568468 0.001264874 0.000537497 0.001219304 -0.000280180 0.003240736 0.001598879 0.003536290 0.001902626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322290609237 -535.322291059782 -0.000000450545 -535.322291051443 0.000000008339 -535.322291071259 -0.000000019816 -535.322291071407 -0.000000000148 -535.322291071430 -0.000000000023 -535.322291071 6 5.336108399404e+02 -2.035084078596e+03 5.818234101250e+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) PT4688.300S Mon Apr 24 12:16:52 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 -0.635713 0.320508 0.372791 0.416256 -0.601723 0.297285 -0.654763 0.362685 0.349432 0.267087 -0.680953 0.264761 -0.746212 0.290008 0.403208 -0.667613 0.413361 0.263227 -0.779347 0.453688 0.292025 -0.00000 -19.14030 -19.13903 -19.13460 -19.13295 -19.11936 -19.11427 -19.11410 -1.03738 -1.03004 -1.02521 -1.01244 -1.01194 -1.00280 -0.99503 -0.55881 -0.55323 -0.54781 -0.54409 -0.53988 -0.52391 -0.51996 -0.44458 -0.44252 -0.40629 -0.40190 -0.39197 -0.38499 -0.36515 -0.33947 -0.33776 -0.33248 -0.32830 -0.31910 -0.31240 -0.30803 -0.00463 0.02592 0.02982 0.04936 0.05541 0.08246 0.09547 0.11387 0.11574 0.11894 0.12726 0.14198 0.14270 0.14729 0.16900 0.17540 0.17995 0.18896 0.19074 0.19296 0.20691 0.21888 0.22587 0.22710 0.23220 0.24275 0.24455 0.24986 0.25306 0.26824 0.28040 0.28178 0.28398 0.29363 0.30875 0.32356 0.33722 0.35195 0.38784 0.41711 0.43411 0.48106 0.49192 0.50033 0.50180 0.53208 0.54897 0.55256 0.56215 0.56667 0.58218 0.59127 0.61191 0.61889 0.63311 0.63764 0.91000 0.93111 0.93815 0.95701 0.97418 0.98318 0.99184 1.00890 1.01146 1.01765 1.02441 1.03094 1.04613 1.05423 1.05921 1.06521 1.08324 1.08988 1.09439 1.11964 1.13614 1.19824 1.23009 1.23926 1.25890 1.27323 1.28138 1.29636 1.31466 1.32685 1.32975 1.36558 1.36772 1.38815 1.39444 1.40794 1.43743 1.43832 1.45783 1.47900 1.48997 1.54952 1.56880 1.58457 1.59780 1.60300 1.63277 1.67647 1.68364 1.69796 1.73596 1.75758 1.78078 1.79607 1.82080 1.83910 2.00997 2.01528 2.01997 2.03216 2.03830 2.15468 2.19452 2.24667 2.28434 2.29311 2.30792 2.32839 2.36391 2.42730 2.46530 2.48228 2.48824 2.49795 2.51657 2.63862 2.66365 2.66682 2.68953 2.70160 2.73823 2.76111 2.78077 2.81592 3.07343 3.08247 3.09212 3.10196 3.11182 3.11504 3.12156 3.13590 3.14301 3.15736 3.16740 3.16962 3.19215 3.22199 3.28806 3.29311 3.30896 3.31514 3.32574 3.33882 3.37045 3.65729 3.68079 3.69672 3.70867 3.72562 3.73349 3.78386 3.87479 3.88971 3.89814 3.91323 3.92436 3.92780 3.93508 4.96256 4.97561 4.97946 4.99489 5.01928 5.04196 5.05597 5.35141 5.37045 5.38256 5.40933 5.42342 5.44913 5.47450 5.63224 5.64800 5.65133 5.65718 5.66443 5.67835 5.69448 49.85930 49.86216 49.88265 49.90752 49.91198 49.91908 49.97465 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 -0.616640 0.325863 0.345546 0.414984 -0.603942 0.309341 -0.662134 0.353677 0.343282 0.283443 -0.680972 0.270503 -0.737324 0.290630 0.390377 -0.671057 0.406534 0.267507 -0.760930 0.437291 0.294023 -0.00000 2.87764082e-01 2.50249499e-01 9.75965406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7314 0.6361 0.2481 1.0006 -43.1251 -33.7170 -53.8721 -2.7390 -2.1305 -1.4636 0.4463 9.8545 -10.3007 -2.7390 -2.1305 -1.4636 -21.9931 2.3710 -0.6717 -2.3582 18.6787 3.6090 17.7779 -3.3833 1.2317 -19.5550 -1016.3194 -347.7071 -343.9444 -60.0011 -65.2260 7.9109 13.4612 4.4599 -1.2623 -282.1874 -227.0342 -114.7775 -45.9728 8.1294 -2.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222911 7.354E-9 9.59E-6 0.4823852,6.7900719,-7.272457,-1.4971421,-0.0754288,3.4926866 C01 [X(H14O7)] 0.2653477 0.1734855 0.2333483 0.000013073 -0.000006939 0.000033868 -0.000009825 0.000006726 -0.000012604 -0.000001831 -0.000004458 -0.000012900 -0.000012286 -0.000008583 -0.000012351 -0.000001888 -0.000005116 -0.000007787 -0.000000774 0.000002852 0.000001440 -0.000002779 0.000015363 0.000001766 0.000016009 -0.000019238 0.000007159 -0.000006360 0.000022273 0.000002006 -0.000002698 -0.000000830 0.000000206 0.000007735 0.000023129 0.000004848 0.000005611 -0.000008221 0.000002670 -0.000001653 0.000018644 -0.000005925 0.000007027 -0.000006177 0.000004131 -0.000005468 -0.000007280 -0.000011207 0.000004033 0.000004557 0.000008175 -0.000004638 -0.000002897 -0.000002324 0.000001814 -0.000004319 -0.000002683 -0.000011120 -0.000012984 -0.000001504 0.000000564 -0.000007926 0.000002178 0.000005457 0.000001425 0.000000840 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF35 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; Optimization 7H2O-solo/ CONF35 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/CONF35/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 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9737 0.9772 1.6667 1.8554 0.9866 1.7208 0.9709 1.7942 0.9738 0.9836 0.9604 1.9398 0.9615 1.6978 0.962 1.0004 1.7565 0.9832 0.9615 0.9903 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 104.0578 103.8776 103.7867 154.6986 99.5971 103.829 103.6429 96.4285 136.9545 107.4019 159.8397 163.4699 106.1537 107.5397 120.9385 106.5066 120.4893 114.6963 109.8464 118.4146 106.3557 112.5693 118.3022 106.5956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 1 13 11 11 1 13 11 4 15 17 20 4 15 17 20 16 13 16 19 16 13 16 19 1 4 19 13 1 4 19 13 -1 -1 -1 -1 -2 -2 -2 -2 171.9431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7067 171.7917 171.8154 181.8244 169.7885 178.4936 178.709 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 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 18 -69.4319 38.9911 179.2292 -40.2838 72.09 -147.423 15.2783 139.442 -106.5971 132.5896 22.2299 -98.5833 -47.0428 59.8449 56.9643 -46.7115 -13.3208 -157.0302 -104.1096 130.783 29.3453 161.3944 149.5232 -78.4277 155.6262 -77.3872 25.2858 152.2724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00211 0.00250 0.00329 0.00415 0.00492 0.00759 0.00843 0.00976 0.01018 0.01095 0.01253 0.01523 0.01542 0.01783 0.01817 0.01895 0.01984 0.02035 0.02081 0.02252 0.02349 0.02472 0.02647 0.02711 0.02916 0.03540 0.04346 0.05793 0.06679 0.06930 0.07215 0.07737 0.08443 0.10212 0.12026 0.12559 0.19985 0.28311 0.41319 0.43907 0.45241 0.46099 0.47076 0.48218 0.49330 0.49710 0.50161 0.54059 0.54151 0.54174 0.54190 0.54556 Angle between quadratic step and forces= 71.64 degrees. 1 2 3 0.00076587 0.00000135 0.00000000 0.00000121 0.00000021 0.00000021 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 1.83994 1.84664 3.14962 3.50619 1.86434 3.25190 1.83472 3.39059 1.84031 1.85864 1.81481 3.66571 1.81696 3.20847 1.81791 1.89056 3.31927 1.85800 1.81699 1.87137 1.81747 1.81615 1.81301 1.81142 2.70000 1.73830 1.81216 1.80891 1.68300 2.39031 1.87452 2.78973 2.85309 1.85273 1.87692 2.11077 1.85889 2.10293 2.00183 1.91718 2.06673 1.85626 1.96470 2.06476 1.86044 3.00097 3.08411 2.99833 2.99874 3.17343 2.96337 3.11530 3.11906 -1.21182 0.68052 3.12814 -0.70308 1.25821 -2.57302 0.26666 2.43372 -1.86047 2.31413 0.38799 -1.72060 -0.82105 1.04449 0.99421 -0.81527 -0.23249 -2.74069 -1.81706 2.28259 0.51217 2.81686 2.60967 -1.36882 2.71619 -1.35066 0.44132 2.65766 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00038 0.00022 0.00004 -0.00031 -0.00001 -0.00099 0.00004 0.00007 -0.00001 -0.00092 -0.00000 0.00005 -0.00001 0.00001 -0.00031 0.00003 -0.00000 0.00001 0.00001 0.00005 0.00050 0.00037 -0.00066 0.00019 0.00005 -0.00032 -0.00001 0.00127 0.00005 0.00058 -0.00005 -0.00006 -0.00038 0.00076 0.00016 -0.00054 0.00049 -0.00007 0.00052 0.00007 0.00006 0.00017 -0.00015 0.00037 -0.00056 0.00004 0.00052 -0.00026 -0.00027 0.00013 -0.00018 0.00105 0.00173 -0.00009 -0.00008 -0.00034 -0.00033 -0.00218 -0.00102 -0.00168 -0.00221 -0.00092 -0.00146 -0.00211 -0.00207 -0.00373 -0.00386 0.00297 0.00141 0.00383 0.00384 0.00086 0.00089 0.00112 0.00116 0.00104 0.00175 0.00081 0.00153 -0.00003 -0.00002 -0.00038 0.00022 0.00004 -0.00031 -0.00001 -0.00099 0.00004 0.00007 -0.00001 -0.00092 -0.00000 0.00005 -0.00001 0.00001 -0.00031 0.00003 -0.00000 0.00001 0.00001 0.00005 0.00050 0.00036 -0.00066 0.00019 0.00005 -0.00032 -0.00001 0.00127 0.00005 0.00058 -0.00006 -0.00006 -0.00038 0.00076 0.00016 -0.00054 0.00049 -0.00007 0.00052 0.00007 0.00006 0.00017 -0.00015 0.00037 -0.00056 0.00004 0.00052 -0.00026 -0.00027 0.00013 -0.00018 0.00105 0.00173 -0.00009 -0.00008 -0.00034 -0.00033 -0.00218 -0.00102 -0.00168 -0.00221 -0.00092 -0.00146 -0.00211 -0.00207 -0.00373 -0.00386 0.00297 0.00141 0.00383 0.00384 0.00086 0.00089 0.00112 0.00116 0.00104 0.00175 0.00081 0.00153 1.83991 1.84663 3.14924 3.50642 1.86438 3.25159 1.83471 3.38959 1.84035 1.85871 1.81480 3.66478 1.81696 3.20851 1.81790 1.89057 3.31896 1.85803 1.81699 1.87138 1.81748 1.81620 1.81351 1.81178 2.69934 1.73849 1.81221 1.80859 1.68298 2.39157 1.87457 2.79031 2.85303 1.85267 1.87654 2.11153 1.85905 2.10239 2.00232 1.91711 2.06725 1.85633 1.96476 2.06493 1.86029 3.00134 3.08355 2.99837 2.99926 3.17318 2.96310 3.11543 3.11888 -1.21077 0.68226 3.12805 -0.70317 1.25786 -2.57335 0.26448 2.43270 -1.86215 2.31192 0.38706 -1.72206 -0.82316 1.04242 0.99048 -0.81913 -0.22952 -2.73928 -1.81323 2.28643 0.51303 2.81775 2.61080 -1.36766 2.71723 -1.34891 0.44213 2.65918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003239 0.000766 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.303920e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3451379793 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) -0.0176005198 0.000000 0.973653 0.000000 0.977202 1.537901 0.000000 4.296667 3.789416 5.037307 0.000000 3.363715 3.129134 3.135572 4.317589 0.000000 3.133651 3.081664 3.062564 3.951416 0.970892 0.000000 2.770518 3.058295 1.855398 6.145750 2.738572 2.979912 0.000000 2.908409 2.990042 2.195111 5.571686 1.794222 2.177776 0.983550 0.000000 3.074968 2.581245 3.024432 3.709980 0.973850 1.530691 3.061746 2.234253 0.000000 3.585878 3.779240 2.639919 6.939870 3.316331 3.736968 0.960356 1.566729 3.633691 0.000000 4.368291 3.690972 5.102428 0.986567 4.543125 4.363526 6.254022 5.709923 3.772129 6.974886 0.000000 4.671436 4.044285 5.500823 1.557434 5.372868 5.144129 6.842453 6.395138 4.594546 7.579311 0.961494 0.000000 2.656601 2.999226 3.016128 3.586656 2.913294 2.019656 3.784063 3.424620 3.077857 4.728715 4.222622 4.721582 0.000000 3.136586 3.690425 3.390185 4.426348 3.589141 2.677981 4.040084 3.824925 3.906349 4.976945 5.110571 5.542792 0.961995 0.000000 1.666705 2.122346 2.123463 3.681754 2.922006 2.244325 3.250719 3.061152 2.908531 4.203506 4.120924 4.543993 1.000442 1.572646 0.000000 4.467767 4.297167 5.137661 1.720833 4.247730 3.562327 6.091250 5.511197 4.005756 6.972767 2.700886 3.136088 2.733017 3.360889 3.253949 0.000000 3.736572 3.718985 4.344669 2.253176 3.654463 2.858433 5.262754 4.739226 3.538212 6.171856 3.130633 3.605945 1.756480 2.392762 2.356798 0.983212 0.000000 5.172939 4.996689 5.738760 2.336759 4.348307 3.675113 6.457739 5.782591 4.233145 7.307705 3.286108 3.828395 3.159346 3.714127 3.849940 0.961510 1.556804 0.000000 2.850331 1.923011 3.192027 3.080558 2.886738 3.166023 4.032745 3.554027 1.939809 4.576613 2.681597 3.296083 3.820635 4.730022 3.324672 4.108037 3.875319 4.634747 0.000000 3.292545 2.426257 3.839838 2.205811 3.409055 3.495331 4.847312 4.334189 2.493603 5.469976 1.697847 2.342161 3.845946 4.787008 3.482544 3.488320 3.463693 4.054248 0.990285 0.000000 3.561287 2.603227 3.794161 3.757232 3.490741 3.946752 4.480965 4.039363 2.541048 4.859917 3.166137 3.710896 4.768285 5.668281 4.242395 4.957729 4.801296 5.446832 0.961763 1.565153 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,.1918,-1.6556;-.6917,.9428,-1.2193;-2.0398,.2065,-1.2947;2.82,.2591,.0297;-1.147,-.1005,1.6954;-.7565,-.8786,1.2656;-3.3206,.008,.033;-2.6932,-.0034,.7904;-.6279,.6447,1.3439;-4.1104,.4721,.3212;2.81,1.2383,-.0905;3.3116,1.4146,-.8916;-.0506,-1.8565,-.3544;-.4013,-2.6949,-.6699;-.4418,-1.1462,-.9404;2.5941,-1.4389,.1936;1.6655,-1.675,-.0268;2.7822,-1.8455,1.0444;.2283,1.9193,.1584;1.2004,1.7562,.0633;.124,2.8569,.3451; 1.6471779 0.8179197 0.7045427 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 -535.322291071430 -535.322291071 1 5.336108400124e+02 -2.035084102334e+03 5.818234337909e+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= 5.59D-08 2.06D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.24D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.76D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 353 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. 67.517 -0.643 62.035 0.352 -1.017 55.039 74.065 -0.628 73.366 0.256 -0.973 66.677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1701.300S Mon Apr 24 12:20:26 2023 -19.14031 -19.13903 -19.13460 -19.13295 -19.11936 -19.11427 -19.11410 -1.03738 -1.03004 -1.02521 -1.01244 -1.01194 -1.00280 -0.99503 -0.55881 -0.55323 -0.54781 -0.54409 -0.53988 -0.52391 -0.51996 -0.44458 -0.44252 -0.40629 -0.40190 -0.39197 -0.38499 -0.36515 -0.33947 -0.33776 -0.33248 -0.32830 -0.31910 -0.31240 -0.30803 -0.00463 0.02592 0.02982 0.04936 0.05541 0.08246 0.09547 0.11387 0.11574 0.11894 0.12726 0.14198 0.14270 0.14729 0.16900 0.17540 0.17995 0.18896 0.19074 0.19296 0.20691 0.21888 0.22587 0.22710 0.23220 0.24275 0.24455 0.24986 0.25306 0.26824 0.28040 0.28178 0.28398 0.29363 0.30875 0.32356 0.33722 0.35195 0.38784 0.41711 0.43411 0.48106 0.49192 0.50033 0.50180 0.53208 0.54897 0.55256 0.56215 0.56667 0.58218 0.59127 0.61191 0.61889 0.63311 0.63764 0.91000 0.93111 0.93815 0.95701 0.97418 0.98318 0.99184 1.00890 1.01146 1.01765 1.02441 1.03094 1.04613 1.05423 1.05921 1.06521 1.08324 1.08988 1.09439 1.11964 1.13614 1.19824 1.23009 1.23926 1.25890 1.27323 1.28138 1.29636 1.31466 1.32685 1.32975 1.36558 1.36772 1.38815 1.39444 1.40794 1.43743 1.43832 1.45783 1.47900 1.48997 1.54952 1.56880 1.58457 1.59780 1.60300 1.63277 1.67647 1.68364 1.69796 1.73596 1.75758 1.78078 1.79607 1.82080 1.83910 2.00997 2.01528 2.01997 2.03216 2.03830 2.15468 2.19452 2.24667 2.28434 2.29311 2.30792 2.32839 2.36391 2.42730 2.46530 2.48228 2.48824 2.49795 2.51657 2.63862 2.66365 2.66682 2.68953 2.70160 2.73823 2.76111 2.78077 2.81592 3.07343 3.08247 3.09212 3.10196 3.11182 3.11504 3.12156 3.13590 3.14301 3.15736 3.16740 3.16962 3.19215 3.22199 3.28806 3.29311 3.30896 3.31514 3.32574 3.33882 3.37045 3.65729 3.68079 3.69672 3.70867 3.72562 3.73349 3.78386 3.87479 3.88971 3.89814 3.91323 3.92436 3.92780 3.93508 4.96256 4.97561 4.97946 4.99489 5.01928 5.04196 5.05597 5.35141 5.37045 5.38256 5.40933 5.42342 5.44913 5.47450 5.63224 5.64800 5.65133 5.65718 5.66443 5.67835 5.69448 49.85930 49.86216 49.88265 49.90752 49.91198 49.91908 49.97465 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 -0.616640 0.325863 0.345546 0.414984 -0.603942 0.309341 -0.662134 0.353677 0.343282 0.283443 -0.680972 0.270503 -0.737324 0.290630 0.390377 -0.671057 0.406534 0.267507 -0.760930 0.437291 0.294023 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 0.054768 0.048681 -0.025015 0.004514 -0.056317 0.002984 -0.029616 0.00000 2.87764386e-01 2.50249641e-01 9.75965135e-02 6.75168526e+01 -6.43353874e-01 6.20353801e+01 3.51959930e-01 -1.01709344e+00 5.50391023e+01 -0.0011 -0.0011 0.0005 0.4191 4.4169 4.8807 33.1837 42.8198 52.7241 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 33.1735 42.8131 52.7240 78.9221 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0.585669e+00 -0.232348 -0.535000 20 0.543759e+00 -0.264593 -0.609249 21 0.419758e+00 -0.377001 -0.868077 22 0.402841e+00 -0.394867 -0.909214 23 0.368036e+00 -0.434110 -0.999575 24 0.335293e+00 -0.474575 -1.092750 25 0.321414e+00 -0.492935 -1.135026 26 0.302269e+00 -0.519607 -1.196439 27 0.257620e+00 -0.589021 -1.356271 28 0.239084e+00 -0.621449 -1.430938 0.221851e+07 6.346062 14.612348 1 0.676002e+01 0.829948 1.911025 2 0.535742e+01 0.728956 1.678483 3 0.445154e+01 0.648511 1.493251 4 0.315735e+01 0.499322 1.149732 5 0.313402e+01 0.496102 1.142316 6 0.240254e+01 0.380672 0.876529 7 0.193480e+01 0.286635 0.660002 8 0.177942e+01 0.250278 0.576285 9 0.163878e+01 0.214521 0.493953 10 0.162723e+01 0.211450 0.486881 11 0.155716e+01 0.192333 0.442864 12 0.151550e+01 0.180556 0.415746 13 0.148452e+01 0.171586 0.395091 14 0.144188e+01 0.158930 0.365950 15 0.138409e+01 0.141164 0.325042 16 0.135046e+01 0.130483 0.300448 17 0.131279e+01 0.118195 0.272153 18 0.128927e+01 0.110344 0.254077 19 0.127007e+01 0.103828 0.239072 20 0.123870e+01 0.092965 0.214061 21 0.115284e+01 0.061768 0.142226 22 0.114209e+01 0.057701 0.132861 23 0.112085e+01 0.049546 0.114084 24 0.110201e+01 0.042187 0.097140 25 0.109440e+01 0.039175 0.090203 26 0.108427e+01 0.035136 0.080903 27 0.106247e+01 0.026315 0.060592 28 0.105422e+01 0.022932 0.052803 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.890817e+06 5.949789 13.699895 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7314 0.6361 0.2481 1.0006 -43.1252 -33.7170 -53.8721 -2.7390 -2.1305 -1.4636 0.4463 9.8545 -10.3007 -2.7390 -2.1305 -1.4636 -21.9931 2.3710 -0.6717 -2.3582 18.6787 3.6090 17.7779 -3.3833 1.2317 -19.5550 -1016.3196 -347.7070 -343.9445 -60.0011 -65.2260 7.9109 13.4612 4.4599 -1.2623 -282.1874 -227.0342 -114.7775 -45.9728 8.1294 -2.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222911 1.988E-9 9.591E-6 0.1761602 0.1931221 -535.129169 -535.1282248 -535.1897019 0.4823831,6.7900706,-7.2724537,-1.4971414,-0.0754292,3.4926869 C01 [X(H14O7)] 0.2653481 0.1734856 0.2333483 -0.8055346 0.0218787 -0.0599373 0.0396729 -0.904615 0.1005609 -0.0932557 0.0977151 -0.6868973 0.3399882 0.087963 0.1470344 0.0727318 0.3257161 0.058774 0.1350693 0.0652389 0.5024055 0.6547778 0.0294023 -0.0948554 0.0663971 0.2714516 -0.0629113 -0.0764418 -0.0601418 0.3322797 0.2966747 0.1339683 0.0722799 0.1316252 0.8967759 0.1132633 0.0767258 0.0921686 0.2797931 -0.7383565 0.0249953 -0.1335669 0.0153781 -0.7315422 0.0305054 -0.1188448 0.0471229 -0.7689793 0.2991421 -0.037656 -0.0532848 -0.0740198 0.3458666 0.0622441 -0.0845571 0.0457313 0.4303924 -0.8895845 -0.0250512 -0.1416084 -0.0377491 -0.6509978 0.0974396 -0.2242952 0.1150325 -0.6530504 0.5887038 -0.1042571 0.2657931 -0.1124127 0.347932 -0.129573 0.3045821 -0.1222059 0.4566807 0.3747555 0.1304946 0.0032742 0.1944193 0.4793009 -0.0154399 0.013657 -0.0089104 0.31017 0.242938 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0.2508496 0.2694022 -0.0475502 -0.0391026 -0.0059965 0.2395066 -0.0477474 -0.0173249 -0.0585699 0.2833744 66.5840302|-1.5658772|62.2053744|2.8369686|0.8840893|55.8019305 0.000013056 -0.000006938 0.000033933 -0.000009840 0.000006711 -0.000012647 -0.000001793 -0.000004447 -0.000012917 -0.000012274 -0.000008527 -0.000012335 -0.000001847 -0.000005098 -0.000007823 -0.000000788 0.000002868 0.000001467 -0.000002773 0.000015343 0.000001773 0.000016004 -0.000019232 0.000007153 -0.000006386 0.000022239 0.000002016 -0.000002710 -0.000000819 0.000000213 0.000007720 0.000023087 0.000004827 0.000005606 -0.000008229 0.000002672 -0.000001644 0.000018664 -0.000005910 0.000007019 -0.000006195 0.000004113 -0.000005466 -0.000007269 -0.000011215 0.000004016 0.000004562 0.000008162 -0.000004624 -0.000002902 -0.000002321 0.000001811 -0.000004327 -0.000002675 -0.000011138 -0.000013012 -0.000001532 0.000000603 -0.000007943 0.000002181 0.000005448 0.000001466 0.000000866 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; 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/ CONF35 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 35 384.3451379793 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) -0.0176005198 0.000000 0.973653 0.000000 0.977202 1.537901 0.000000 4.296667 3.789416 5.037307 0.000000 3.363715 3.129134 3.135572 4.317589 0.000000 3.133651 3.081664 3.062564 3.951416 0.970892 0.000000 2.770518 3.058295 1.855398 6.145750 2.738572 2.979912 0.000000 2.908409 2.990042 2.195111 5.571686 1.794222 2.177776 0.983550 0.000000 3.074968 2.581245 3.024432 3.709980 0.973850 1.530691 3.061746 2.234253 0.000000 3.585878 3.779240 2.639919 6.939870 3.316331 3.736968 0.960356 1.566729 3.633691 0.000000 4.368291 3.690972 5.102428 0.986567 4.543125 4.363526 6.254022 5.709923 3.772129 6.974886 0.000000 4.671436 4.044285 5.500823 1.557434 5.372868 5.144129 6.842453 6.395138 4.594546 7.579311 0.961494 0.000000 2.656601 2.999226 3.016128 3.586656 2.913294 2.019656 3.784063 3.424620 3.077857 4.728715 4.222622 4.721582 0.000000 3.136586 3.690425 3.390185 4.426348 3.589141 2.677981 4.040084 3.824925 3.906349 4.976945 5.110571 5.542792 0.961995 0.000000 1.666705 2.122346 2.123463 3.681754 2.922006 2.244325 3.250719 3.061152 2.908531 4.203506 4.120924 4.543993 1.000442 1.572646 0.000000 4.467767 4.297167 5.137661 1.720833 4.247730 3.562327 6.091250 5.511197 4.005756 6.972767 2.700886 3.136088 2.733017 3.360889 3.253949 0.000000 3.736572 3.718985 4.344669 2.253176 3.654463 2.858433 5.262754 4.739226 3.538212 6.171856 3.130633 3.605945 1.756480 2.392762 2.356798 0.983212 0.000000 5.172939 4.996689 5.738760 2.336759 4.348307 3.675113 6.457739 5.782591 4.233145 7.307705 3.286108 3.828395 3.159346 3.714127 3.849940 0.961510 1.556804 0.000000 2.850331 1.923011 3.192027 3.080558 2.886738 3.166023 4.032745 3.554027 1.939809 4.576613 2.681597 3.296083 3.820635 4.730022 3.324672 4.108037 3.875319 4.634747 0.000000 3.292545 2.426257 3.839838 2.205811 3.409055 3.495331 4.847312 4.334189 2.493603 5.469976 1.697847 2.342161 3.845946 4.787008 3.482544 3.488320 3.463693 4.054248 0.990285 0.000000 3.561287 2.603227 3.794161 3.757232 3.490741 3.946752 4.480965 4.039363 2.541048 4.859917 3.166137 3.710896 4.768285 5.668281 4.242395 4.957729 4.801296 5.446832 0.961763 1.565153 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,.1918,-1.6556;-.6917,.9428,-1.2193;-2.0398,.2065,-1.2947;2.82,.2591,.0297;-1.147,-.1005,1.6954;-.7565,-.8786,1.2656;-3.3206,.008,.033;-2.6932,-.0034,.7904;-.6279,.6447,1.3439;-4.1104,.4721,.3212;2.81,1.2383,-.0905;3.3116,1.4146,-.8916;-.0506,-1.8565,-.3544;-.4013,-2.6949,-.6699;-.4418,-1.1462,-.9404;2.5941,-1.4389,.1936;1.6655,-1.675,-.0268;2.7822,-1.8455,1.0444;.2283,1.9193,.1584;1.2004,1.7562,.0633;.124,2.8569,.3451; 1.6471779 0.8179197 0.7045427 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 -535.322291071428 -535.322291071 1 5.336108401222e+02 -2.035084101702e+03 5.818234330489e+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. PT28.400S Mon Apr 24 12:20:30 2023 -19.14030 -19.13903 -19.13460 -19.13295 -19.11936 -19.11427 -19.11410 -1.03738 -1.03004 -1.02521 -1.01244 -1.01194 -1.00280 -0.99503 -0.55881 -0.55323 -0.54781 -0.54409 -0.53988 -0.52391 -0.51996 -0.44458 -0.44252 -0.40629 -0.40190 -0.39197 -0.38499 -0.36515 -0.33947 -0.33776 -0.33248 -0.32830 -0.31910 -0.31240 -0.30803 -0.00463 0.02592 0.02982 0.04936 0.05541 0.08246 0.09547 0.11387 0.11574 0.11894 0.12726 0.14198 0.14270 0.14729 0.16900 0.17540 0.17995 0.18896 0.19074 0.19296 0.20691 0.21888 0.22587 0.22710 0.23220 0.24275 0.24455 0.24986 0.25306 0.26824 0.28040 0.28178 0.28398 0.29363 0.30875 0.32356 0.33722 0.35195 0.38784 0.41711 0.43411 0.48106 0.49192 0.50033 0.50180 0.53208 0.54897 0.55256 0.56215 0.56667 0.58218 0.59127 0.61191 0.61889 0.63311 0.63764 0.91000 0.93111 0.93815 0.95701 0.97418 0.98318 0.99184 1.00890 1.01146 1.01765 1.02441 1.03094 1.04613 1.05423 1.05921 1.06521 1.08324 1.08988 1.09439 1.11964 1.13614 1.19824 1.23009 1.23926 1.25890 1.27323 1.28138 1.29636 1.31466 1.32685 1.32975 1.36558 1.36772 1.38815 1.39444 1.40794 1.43743 1.43832 1.45783 1.47900 1.48997 1.54952 1.56880 1.58457 1.59780 1.60300 1.63277 1.67647 1.68364 1.69796 1.73596 1.75758 1.78078 1.79607 1.82080 1.83910 2.00997 2.01528 2.01997 2.03216 2.03830 2.15468 2.19452 2.24667 2.28434 2.29311 2.30792 2.32839 2.36391 2.42730 2.46530 2.48228 2.48824 2.49795 2.51657 2.63862 2.66365 2.66682 2.68953 2.70160 2.73823 2.76111 2.78077 2.81592 3.07343 3.08247 3.09212 3.10196 3.11182 3.11504 3.12156 3.13590 3.14301 3.15736 3.16740 3.16962 3.19215 3.22199 3.28806 3.29311 3.30896 3.31514 3.32574 3.33882 3.37045 3.65729 3.68079 3.69672 3.70867 3.72562 3.73349 3.78386 3.87479 3.88971 3.89814 3.91323 3.92436 3.92780 3.93508 4.96256 4.97561 4.97946 4.99489 5.01928 5.04196 5.05597 5.35141 5.37045 5.38256 5.40933 5.42342 5.44913 5.47450 5.63224 5.64800 5.65133 5.65718 5.66443 5.67835 5.69448 49.85930 49.86216 49.88265 49.90752 49.91198 49.91908 49.97465 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 -0.616640 0.325863 0.345546 0.414984 -0.603942 0.309341 -0.662134 0.353677 0.343282 0.283443 -0.680972 0.270503 -0.737324 0.290630 0.390377 -0.671057 0.406534 0.267507 -0.760929 0.437291 0.294023 -0.00000 0.7314 0.6361 0.2481 1.0006 -43.1252 -33.7170 -53.8722 -2.7390 -2.1305 -1.4636 0.4463 9.8545 -10.3007 -2.7390 -2.1305 -1.4636 -21.9931 2.3710 -0.6717 -2.3582 18.6787 3.6090 17.7779 -3.3833 1.2317 -19.5550 -1016.3194 -347.7071 -343.9444 -60.0011 -65.2260 7.9109 13.4612 4.4599 -1.2623 -282.1874 -227.0342 -114.7775 -45.9728 8.1294 -2.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222911 RMSD=2.810e-09 Dipole=0.2653478,0.1734854,0.2333483 Quadrupole=0.4823848,6.7900723,-7.2724571,-1.4971435,-0.07543,3.4926862 PG=C01 [X(H14O7)] 0 -0.7096584438 0.8333609568 -1.7129385108 0 -0.3585890906 1.3588541917 -0.9722582916 0 -1.6766459514 0.841276365 -1.5722416442 0 2.717025222 -0.073791862 0.7152833226 0 -1.5461135897 -0.4671230913 1.2743110722 0 -1.0945338464 -1.1157517856 0.7104065697 0 -3.2472490541 0.3945725514 -0.6912406149 0 -2.8225617663 0.0797146581 0.1381423357 0 -0.928202005 0.2849653282 1.3048299723 0 -4.0642690526 0.8357355351 -0.4460105035 0 2.775267795 0.8894719252 0.9203305899 0 3.4622476014 1.2436491989 0.3484152626 0 -0.0574012958 -1.6250961751 -0.9460755269 0 -0.3543995264 -2.2804002793 -1.5846704994 0 -0.2667459744 -0.7294415741 -1.3395994206 0 2.3909046038 -1.7026168516 0.2660171163 0 1.5344352496 -1.7512833571 -0.2143967938 0 2.3514166467 -2.3689682799 0.9580554894 0 0.2391064151 1.7538686669 0.8123132043 0 1.1981265336 1.5170412955 0.8820162444 0 0.1301395792 2.5948007738 1.2661273196 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; 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/ CONF35 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 35 384.3451379793 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) -0.0176005198 0.000000 0.973653 0.000000 0.977202 1.537901 0.000000 4.296667 3.789416 5.037307 0.000000 3.363715 3.129134 3.135572 4.317589 0.000000 3.133651 3.081664 3.062564 3.951416 0.970892 0.000000 2.770518 3.058295 1.855398 6.145750 2.738572 2.979912 0.000000 2.908409 2.990042 2.195111 5.571686 1.794222 2.177776 0.983550 0.000000 3.074968 2.581245 3.024432 3.709980 0.973850 1.530691 3.061746 2.234253 0.000000 3.585878 3.779240 2.639919 6.939870 3.316331 3.736968 0.960356 1.566729 3.633691 0.000000 4.368291 3.690972 5.102428 0.986567 4.543125 4.363526 6.254022 5.709923 3.772129 6.974886 0.000000 4.671436 4.044285 5.500823 1.557434 5.372868 5.144129 6.842453 6.395138 4.594546 7.579311 0.961494 0.000000 2.656601 2.999226 3.016128 3.586656 2.913294 2.019656 3.784063 3.424620 3.077857 4.728715 4.222622 4.721582 0.000000 3.136586 3.690425 3.390185 4.426348 3.589141 2.677981 4.040084 3.824925 3.906349 4.976945 5.110571 5.542792 0.961995 0.000000 1.666705 2.122346 2.123463 3.681754 2.922006 2.244325 3.250719 3.061152 2.908531 4.203506 4.120924 4.543993 1.000442 1.572646 0.000000 4.467767 4.297167 5.137661 1.720833 4.247730 3.562327 6.091250 5.511197 4.005756 6.972767 2.700886 3.136088 2.733017 3.360889 3.253949 0.000000 3.736572 3.718985 4.344669 2.253176 3.654463 2.858433 5.262754 4.739226 3.538212 6.171856 3.130633 3.605945 1.756480 2.392762 2.356798 0.983212 0.000000 5.172939 4.996689 5.738760 2.336759 4.348307 3.675113 6.457739 5.782591 4.233145 7.307705 3.286108 3.828395 3.159346 3.714127 3.849940 0.961510 1.556804 0.000000 2.850331 1.923011 3.192027 3.080558 2.886738 3.166023 4.032745 3.554027 1.939809 4.576613 2.681597 3.296083 3.820635 4.730022 3.324672 4.108037 3.875319 4.634747 0.000000 3.292545 2.426257 3.839838 2.205811 3.409055 3.495331 4.847312 4.334189 2.493603 5.469976 1.697847 2.342161 3.845946 4.787008 3.482544 3.488320 3.463693 4.054248 0.990285 0.000000 3.561287 2.603227 3.794161 3.757232 3.490741 3.946752 4.480965 4.039363 2.541048 4.859917 3.166137 3.710896 4.768285 5.668281 4.242395 4.957729 4.801296 5.446832 0.961763 1.565153 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,.1918,-1.6556;-.6917,.9428,-1.2193;-2.0398,.2065,-1.2947;2.82,.2591,.0297;-1.147,-.1005,1.6954;-.7565,-.8786,1.2656;-3.3206,.008,.033;-2.6932,-.0034,.7904;-.6279,.6447,1.3439;-4.1104,.4721,.3212;2.81,1.2383,-.0905;3.3116,1.4146,-.8916;-.0506,-1.8565,-.3544;-.4013,-2.6949,-.6699;-.4418,-1.1462,-.9404;2.5941,-1.4389,.1936;1.6655,-1.675,-.0268;2.7822,-1.8455,1.0444;.2283,1.9193,.1584;1.2004,1.7562,.0633;.124,2.8569,.3451; 1.6471779 0.8179197 0.7045427 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 -535.322291071428 -535.322291071 1 5.336108401222e+02 -2.035084101702e+03 5.818234330489e+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 7.4214 167.06 0.0471 0.000 35 36 0.69221 -535.049558291 2 Singlet-A 7.5753 163.67 0.0237 0.000 33 36 0.19353 34 36 0.65872 34 38 -0.12009 3 Singlet-A 7.7371 160.25 0.0298 0.000 33 36 0.63276 33 38 -0.17443 34 36 -0.15911 34 38 0.14134 4 Singlet-A 7.8327 158.29 0.0345 0.000 31 37 0.11353 32 36 0.66184 32 38 0.14130 5 Singlet-A 7.9118 156.71 0.0371 0.000 31 36 0.65339 31 38 0.12117 32 37 0.14725 6 Singlet-A 8.0822 153.40 0.0673 0.000 29 36 -0.40104 29 37 0.17387 30 36 0.51009 7 Singlet-A 8.1080 152.92 0.0921 0.000 29 36 0.50657 30 36 0.39649 30 37 0.17018 8 Singlet-A 8.2899 149.56 0.0230 0.000 33 36 -0.18936 33 38 -0.22874 33 39 -0.18719 34 36 0.16753 34 38 0.40325 34 39 0.24788 35 37 -0.10137 35 38 -0.26867 35 39 -0.11331 9 Singlet-A 8.3235 148.96 0.0041 0.000 34 37 0.12803 35 37 0.67884 10 Singlet-A 8.4535 146.67 0.0241 0.000 34 37 0.30572 34 38 0.19655 35 38 0.56010 11 Singlet-A 8.4782 146.24 0.0273 0.000 30 36 -0.13423 33 37 0.23215 34 37 0.53315 34 38 -0.23138 35 38 -0.25965 12 Singlet-A 8.6609 143.15 0.0078 0.000 33 37 0.19600 33 38 0.51429 33 39 0.11522 34 38 0.37865 13 Singlet-A 8.7150 142.27 0.0025 0.000 33 37 0.60517 33 38 -0.20086 34 37 -0.26995 14 Singlet-A 8.7596 141.54 0.0008 0.000 28 36 0.18692 31 36 -0.20651 31 37 0.11536 31 38 0.11776 32 37 0.54898 32 38 -0.13999 32 40 0.18288 15 Singlet-A 8.8173 140.61 0.0048 0.000 28 36 -0.18687 31 37 0.12898 31 40 0.17478 32 36 -0.16043 32 37 0.20004 32 38 0.48945 32 39 -0.20220 32 40 -0.11701 16 Singlet-A 8.8231 140.52 0.0034 0.000 28 36 0.24598 29 36 0.11032 29 37 0.14163 30 37 -0.11978 31 37 0.50669 31 40 0.11056 32 36 -0.13869 32 37 -0.20224 17 Singlet-A 8.9237 138.94 0.0110 0.000 29 36 -0.14860 29 37 0.17833 29 38 -0.10574 30 36 -0.12972 30 37 0.36524 30 38 -0.15559 31 38 -0.16409 34 39 0.12137 35 39 -0.35661 18 Singlet-A 8.9431 138.64 0.0033 0.000 28 36 0.51837 29 37 -0.27481 31 37 -0.14828 32 38 0.12817 32 40 -0.12783 35 39 -0.10491 19 Singlet-A 8.9882 137.94 0.0065 0.000 29 36 -0.10680 29 37 -0.11154 30 37 0.37079 31 37 0.11897 32 37 -0.10640 32 38 -0.10512 35 39 0.49484 20 Singlet-A 9.0140 137.55 0.0141 0.000 28 36 0.21172 29 37 0.41528 30 37 -0.12686 31 37 -0.18781 31 38 -0.20839 32 37 0.17849 35 39 0.26942 PT1629S Mon Apr 24 12:23:54 2023 -19.14030 -19.13903 -19.13460 -19.13295 -19.11936 -19.11427 -19.11410 -1.03738 -1.03004 -1.02521 -1.01244 -1.01194 -1.00280 -0.99503 -0.55881 -0.55323 -0.54781 -0.54409 -0.53988 -0.52391 -0.51996 -0.44458 -0.44252 -0.40629 -0.40190 -0.39197 -0.38499 -0.36515 -0.33947 -0.33776 -0.33248 -0.32830 -0.31910 -0.31240 -0.30803 -0.00463 0.02592 0.02982 0.04936 0.05541 0.08246 0.09547 0.11387 0.11574 0.11894 0.12726 0.14198 0.14270 0.14729 0.16900 0.17540 0.17995 0.18896 0.19074 0.19296 0.20691 0.21888 0.22587 0.22710 0.23220 0.24275 0.24455 0.24986 0.25306 0.26824 0.28040 0.28178 0.28398 0.29363 0.30875 0.32356 0.33722 0.35195 0.38784 0.41711 0.43411 0.48106 0.49192 0.50033 0.50180 0.53208 0.54897 0.55256 0.56215 0.56667 0.58218 0.59127 0.61191 0.61889 0.63311 0.63764 0.91000 0.93111 0.93815 0.95701 0.97418 0.98318 0.99184 1.00890 1.01146 1.01765 1.02441 1.03094 1.04613 1.05423 1.05921 1.06521 1.08324 1.08988 1.09439 1.11964 1.13614 1.19824 1.23009 1.23926 1.25890 1.27323 1.28138 1.29636 1.31466 1.32685 1.32975 1.36558 1.36772 1.38815 1.39444 1.40794 1.43743 1.43832 1.45783 1.47900 1.48997 1.54952 1.56880 1.58457 1.59780 1.60300 1.63277 1.67647 1.68364 1.69796 1.73596 1.75758 1.78078 1.79607 1.82080 1.83910 2.00997 2.01528 2.01997 2.03216 2.03830 2.15468 2.19452 2.24667 2.28434 2.29311 2.30792 2.32839 2.36391 2.42730 2.46530 2.48228 2.48824 2.49795 2.51657 2.63862 2.66365 2.66682 2.68953 2.70160 2.73823 2.76111 2.78077 2.81592 3.07343 3.08247 3.09212 3.10196 3.11182 3.11504 3.12156 3.13590 3.14301 3.15736 3.16740 3.16962 3.19215 3.22199 3.28806 3.29311 3.30896 3.31514 3.32574 3.33882 3.37045 3.65729 3.68079 3.69672 3.70867 3.72562 3.73349 3.78386 3.87479 3.88971 3.89814 3.91323 3.92436 3.92780 3.93508 4.96256 4.97561 4.97946 4.99489 5.01928 5.04196 5.05597 5.35141 5.37045 5.38256 5.40933 5.42342 5.44913 5.47450 5.63224 5.64800 5.65133 5.65718 5.66443 5.67835 5.69448 49.85930 49.86216 49.88265 49.90752 49.91198 49.91908 49.97465 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 -0.616640 0.325863 0.345546 0.414984 -0.603942 0.309341 -0.662134 0.353677 0.343282 0.283443 -0.680972 0.270503 -0.737324 0.290630 0.390377 -0.671057 0.406534 0.267507 -0.760929 0.437291 0.294023 0.00000 0.7314 0.6361 0.2481 1.0006 -43.1252 -33.7170 -53.8722 -2.7390 -2.1305 -1.4636 0.4463 9.8545 -10.3007 -2.7390 -2.1305 -1.4636 -21.9931 2.3710 -0.6717 -2.3582 18.6787 3.6090 17.7779 -3.3833 1.2317 -19.5550 -1016.3194 -347.7071 -343.9444 -60.0011 -65.2260 7.9109 13.4612 4.4599 -1.2623 -282.1874 -227.0342 -114.7775 -45.9728 8.1294 -2.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222911 RMSD=2.810e-09 PG=C01 [X(H14O7)] 0 -0.7096584438 0.8333609568 -1.7129385108 0 -0.3585890906 1.3588541917 -0.9722582916 0 -1.6766459514 0.841276365 -1.5722416442 0 2.717025222 -0.073791862 0.7152833226 0 -1.5461135897 -0.4671230913 1.2743110722 0 -1.0945338464 -1.1157517856 0.7104065697 0 -3.2472490541 0.3945725514 -0.6912406149 0 -2.8225617663 0.0797146581 0.1381423357 0 -0.928202005 0.2849653282 1.3048299723 0 -4.0642690526 0.8357355351 -0.4460105035 0 2.775267795 0.8894719252 0.9203305899 0 3.4622476014 1.2436491989 0.3484152626 0 -0.0574012958 -1.6250961751 -0.9460755269 0 -0.3543995264 -2.2804002793 -1.5846704994 0 -0.2667459744 -0.7294415741 -1.3395994206 0 2.3909046038 -1.7026168516 0.2660171163 0 1.5344352496 -1.7512833571 -0.2143967938 0 2.3514166467 -2.3689682799 0.9580554894 0 0.2391064151 1.7538686669 0.8123132043 0 1.1981265336 1.5170412955 0.8820162444 0 0.1301395792 2.5948007738 1.2661273196 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:-.7097,.8334,-1.7129;-.3586,1.3589,-.9723;-1.6766,.8413,-1.5722;2.717,-.0738,.7153;-1.5461,-.4671,1.2743;-1.0945,-1.1158,.7104;-3.2472,.3946,-.6912;-2.8226,.0797,.1381;-.9282,.285,1.3048;-4.0643,.8357,-.446;2.7753,.8895,.9203;3.4622,1.2436,.3484;-.0574,-1.6251,-.9461;-.3544,-2.2804,-1.5847;-.2667,-.7294,-1.3396;2.3909,-1.7026,.266;1.5344,-1.7513,-.2144;2.3514,-2.369,.9581;.2391,1.7539,.8123;1.1981,1.517,.882;.1301,2.5948,1.2661; 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/ CONF35 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 35 384.3451379793 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) -0.0176005198 0.000000 0.973653 0.000000 0.977202 1.537901 0.000000 4.296667 3.789416 5.037307 0.000000 3.363715 3.129134 3.135572 4.317589 0.000000 3.133651 3.081664 3.062564 3.951416 0.970892 0.000000 2.770518 3.058295 1.855398 6.145750 2.738572 2.979912 0.000000 2.908409 2.990042 2.195111 5.571686 1.794222 2.177776 0.983550 0.000000 3.074968 2.581245 3.024432 3.709980 0.973850 1.530691 3.061746 2.234253 0.000000 3.585878 3.779240 2.639919 6.939870 3.316331 3.736968 0.960356 1.566729 3.633691 0.000000 4.368291 3.690972 5.102428 0.986567 4.543125 4.363526 6.254022 5.709923 3.772129 6.974886 0.000000 4.671436 4.044285 5.500823 1.557434 5.372868 5.144129 6.842453 6.395138 4.594546 7.579311 0.961494 0.000000 2.656601 2.999226 3.016128 3.586656 2.913294 2.019656 3.784063 3.424620 3.077857 4.728715 4.222622 4.721582 0.000000 3.136586 3.690425 3.390185 4.426348 3.589141 2.677981 4.040084 3.824925 3.906349 4.976945 5.110571 5.542792 0.961995 0.000000 1.666705 2.122346 2.123463 3.681754 2.922006 2.244325 3.250719 3.061152 2.908531 4.203506 4.120924 4.543993 1.000442 1.572646 0.000000 4.467767 4.297167 5.137661 1.720833 4.247730 3.562327 6.091250 5.511197 4.005756 6.972767 2.700886 3.136088 2.733017 3.360889 3.253949 0.000000 3.736572 3.718985 4.344669 2.253176 3.654463 2.858433 5.262754 4.739226 3.538212 6.171856 3.130633 3.605945 1.756480 2.392762 2.356798 0.983212 0.000000 5.172939 4.996689 5.738760 2.336759 4.348307 3.675113 6.457739 5.782591 4.233145 7.307705 3.286108 3.828395 3.159346 3.714127 3.849940 0.961510 1.556804 0.000000 2.850331 1.923011 3.192027 3.080558 2.886738 3.166023 4.032745 3.554027 1.939809 4.576613 2.681597 3.296083 3.820635 4.730022 3.324672 4.108037 3.875319 4.634747 0.000000 3.292545 2.426257 3.839838 2.205811 3.409055 3.495331 4.847312 4.334189 2.493603 5.469976 1.697847 2.342161 3.845946 4.787008 3.482544 3.488320 3.463693 4.054248 0.990285 0.000000 3.561287 2.603227 3.794161 3.757232 3.490741 3.946752 4.480965 4.039363 2.541048 4.859917 3.166137 3.710896 4.768285 5.668281 4.242395 4.957729 4.801296 5.446832 0.961763 1.565153 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1318,.1918,-1.6556;-.6917,.9428,-1.2193;-2.0398,.2065,-1.2947;2.82,.2591,.0297;-1.147,-.1005,1.6954;-.7565,-.8786,1.2656;-3.3206,.008,.033;-2.6932,-.0034,.7904;-.6279,.6447,1.3439;-4.1104,.4721,.3212;2.81,1.2383,-.0905;3.3116,1.4146,-.8916;-.0506,-1.8565,-.3544;-.4013,-2.6949,-.6699;-.4418,-1.1462,-.9404;2.5941,-1.4389,.1936;1.6655,-1.675,-.0268;2.7822,-1.8455,1.0444;.2283,1.9193,.1584;1.2004,1.7562,.0633;.124,2.8569,.3451; 1.6471779 0.8179197 0.7045427 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 -535.328012997471 -535.344098711676 -0.016085714205 -535.344204365156 -0.000105653480 -535.344265003106 -0.000060637949 -535.344279182563 -0.000014179457 -535.344279406644 -0.000000224081 -535.344279459216 -0.000000052572 -535.344279463489 -0.000000004273 -535.344279463521 -0.000000000032 -535.344279463561 -0.000000000040 -535.344279464 10 5.335504510092e+02 -2.035167545226e+03 5.819452772933e+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. PT558S Mon Apr 24 12:25:04 2023 -19.13839 -19.13712 -19.13377 -19.13217 -19.11812 -19.11362 -19.11321 -1.03504 -1.02750 -1.02292 -1.00989 -1.00966 -1.00046 -0.99257 -0.55621 -0.55057 -0.54538 -0.54194 -0.53725 -0.52155 -0.51785 -0.44355 -0.44158 -0.40557 -0.40106 -0.39181 -0.38482 -0.36510 -0.33837 -0.33670 -0.33202 -0.32805 -0.31840 -0.31211 -0.30767 -0.00494 0.02512 0.02925 0.04878 0.05444 0.08153 0.09515 0.11330 0.11522 0.11967 0.12730 0.14107 0.14170 0.14640 0.16761 0.17403 0.17806 0.18624 0.18755 0.19003 0.20388 0.21594 0.22329 0.22388 0.22984 0.23817 0.24276 0.24550 0.25032 0.26634 0.27681 0.27953 0.28150 0.29046 0.30206 0.31679 0.32992 0.34500 0.36943 0.40572 0.42016 0.45925 0.46404 0.47342 0.48343 0.50590 0.51370 0.51821 0.53009 0.53274 0.54017 0.55150 0.56189 0.57252 0.58326 0.58870 0.59666 0.60928 0.61930 0.63148 0.63449 0.67133 0.68973 0.71809 0.72792 0.74286 0.75083 0.77112 0.78149 0.79789 0.80406 0.81283 0.82314 0.82543 0.83879 0.84337 0.85571 0.86687 0.87541 0.87733 0.88526 0.90137 0.91942 0.92342 0.93952 0.94371 0.95445 0.96371 0.97571 0.98003 0.99840 1.00246 1.00995 1.02784 1.03582 1.04726 1.05734 1.06739 1.07606 1.08912 1.10167 1.11216 1.11530 1.12204 1.13559 1.14087 1.14786 1.15749 1.19396 1.19792 1.20906 1.21298 1.21776 1.23094 1.23654 1.26096 1.27226 1.28661 1.29772 1.30944 1.32667 1.33088 1.35868 1.37875 1.38472 1.40294 1.41572 1.43021 1.47469 1.47738 1.48930 1.51646 1.52386 1.53604 1.55125 1.55908 1.56218 1.57996 1.58895 1.61410 1.62312 1.67593 1.70992 1.73708 1.75544 1.79540 1.80590 1.86373 1.87234 1.94300 1.97011 1.97947 2.01321 2.04511 2.09405 2.12767 2.18487 2.19532 2.19881 2.23474 2.30778 2.67801 2.68182 2.70364 2.71620 2.72323 2.73486 2.76669 2.78843 2.82992 2.84725 2.86402 2.88618 2.92415 2.93273 3.09264 3.09772 3.12500 3.13206 3.15618 3.16565 3.18151 3.22174 3.23575 3.25219 3.27819 3.29563 3.31018 3.32506 3.34173 3.34533 3.36576 3.38751 3.40492 3.41076 3.41996 3.43255 3.43875 3.44882 3.46451 3.47753 3.48679 3.49891 3.50881 3.52532 3.54599 3.54641 3.57312 3.58663 3.59958 3.75851 3.78758 3.80227 3.81860 3.86742 3.89258 3.93968 3.99024 3.99838 4.02153 4.02402 4.05935 4.11404 4.12338 4.14721 4.14816 4.19645 4.20337 4.22763 4.25922 4.26900 4.28935 4.31470 4.33837 4.34941 4.36719 4.38141 4.42194 4.62037 4.62938 4.63930 4.64199 4.64795 4.69631 4.73518 4.81602 4.82379 4.83176 4.84651 4.86992 4.88236 4.89318 5.02846 5.04697 5.07507 5.08535 5.09912 5.11009 5.11981 5.14806 5.15499 5.16680 5.18972 5.19621 5.23431 5.24311 5.24703 5.26362 5.27861 5.28437 5.29641 5.31417 5.32160 5.33222 5.34324 5.38741 5.38785 5.39305 5.39820 5.41197 5.44216 5.45551 5.46559 5.47752 5.48167 5.50086 5.50543 5.52137 5.56213 5.57379 5.57818 5.58391 5.58864 5.60040 5.60762 5.61489 5.65148 5.67716 5.71721 5.72450 5.75608 5.76254 5.77283 5.79167 5.80771 5.83313 5.86975 5.90274 6.91630 6.92673 6.95310 6.96012 6.97157 7.00102 7.00676 7.02604 7.02722 7.04115 7.07119 7.07566 7.09109 7.14715 14.34132 14.35871 14.36319 14.36782 14.37287 14.38720 14.39510 14.40087 14.40894 14.41072 14.41809 14.42108 14.42806 14.43015 14.44543 14.44988 14.45815 14.46365 14.47307 14.49453 14.52233 14.65218 14.65283 14.66271 14.66851 14.67502 14.69777 14.70924 15.03317 15.04887 15.05695 15.06081 15.07867 15.09157 15.10430 49.99206 50.00221 50.00884 50.01247 50.02302 50.04261 50.08280 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 -0.625160 0.310359 0.336196 0.469516 -0.605877 0.291552 -0.654739 0.400910 0.325701 0.234947 -0.701976 0.232369 -0.716399 0.243162 0.453576 -0.690208 0.447880 0.232575 -0.704297 0.476426 0.243488 -0.00000 0.7482 0.5819 0.2067 0.9701 -42.6846 -33.8244 -53.0542 -2.4584 -1.9527 -1.3059 0.5032 9.3633 -9.8665 -2.4584 -1.9527 -1.3059 -20.6705 2.5290 -0.6607 -1.9766 17.7284 2.9456 16.8004 -3.3883 1.3807 -18.9091 -1010.9578 -349.6590 -336.4988 -57.2584 -60.7204 8.8464 13.7009 3.7798 -1.2366 -279.8485 -225.5876 -114.8491 -43.7579 8.0317 -2.6039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3442795 RMSD=1.392e-09 Dipole=0.2748419,0.1575658,0.2128793 Quadrupole=0.4922916,6.390888,-6.8831796,-1.3652864,0.0305199,3.3910422 PG=C01 [X(H14O7)] 0 -0.7096584438 0.8333609568 -1.7129385108 0 -0.3585890906 1.3588541917 -0.9722582916 0 -1.6766459514 0.841276365 -1.5722416442 0 2.717025222 -0.073791862 0.7152833226 0 -1.5461135897 -0.4671230913 1.2743110722 0 -1.0945338464 -1.1157517856 0.7104065697 0 -3.2472490541 0.3945725514 -0.6912406149 0 -2.8225617663 0.0797146581 0.1381423357 0 -0.928202005 0.2849653282 1.3048299723 0 -4.0642690526 0.8357355351 -0.4460105035 0 2.775267795 0.8894719252 0.9203305899 0 3.4622476014 1.2436491989 0.3484152626 0 -0.0574012958 -1.6250961751 -0.9460755269 0 -0.3543995264 -2.2804002793 -1.5846704994 0 -0.2667459744 -0.7294415741 -1.3395994206 0 2.3909046038 -1.7026168516 0.2660171163 0 1.5344352496 -1.7512833571 -0.2143967938 0 2.3514166467 -2.3689682799 0.9580554894 0 0.2391064151 1.7538686669 0.8123132043 0 1.1981265336 1.5170412955 0.8820162444 0 0.1301395792 2.5948007738 1.2661273196