Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF55 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:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0318,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.906,-1.0192;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071363/Gau-6002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071363/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF55/ #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/ CONF55 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 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9678 0.9716 1.6783 1.9152 0.9892 0.979 0.9592 1.7305 1.7894 1.001 0.9583 1.6115 0.9581 1.6727 0.9871 0.9653 1.6943 0.9581 0.988 0.9579 0.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 5 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 19 9 21 21 7 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.3872 110.2656 108.7787 160.4677 104.9229 97.6506 109.941 159.2036 98.6031 125.8281 107.3951 105.7365 105.78 115.6195 108.0225 103.1703 105.8761 113.6732 106.966 105.6693 120.611 101.7001 106.9479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 7 13 11 5 1 7 13 11 5 4 8 14 18 21 4 8 14 18 21 11 13 16 16 19 11 13 16 16 19 13 1 1 5 2 13 1 1 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5989 173.4859 173.7208 168.985 182.9448 187.9623 178.8738 176.8985 171.4424 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 4 2 2 3 3 1 1 9 21 6 6 9 9 5 5 6 6 10 10 4 4 12 12 8 8 15 15 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 11 11 11 11 13 13 13 13 3 3 11 11 11 11 19 19 6 6 19 19 19 19 7 7 13 13 13 13 16 16 16 16 16 16 16 16 19 19 12 18 12 18 20 21 7 7 3 20 3 20 8 10 14 15 14 15 14 17 14 17 17 18 17 18 -19.1762 98.0167 -78.3601 43.421 169.9407 -68.2781 172.7806 54.8489 86.392 -26.6824 -35.7473 -164.3547 -142.7516 88.6411 -26.2639 -145.0903 156.536 46.0021 -71.1719 178.2942 11.0348 130.8193 127.3084 -112.9071 -171.8609 -56.2375 -63.7299 51.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.1704681456 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00135 0.00211 0.00387 0.00551 0.00692 0.01059 0.01142 0.01365 0.01447 0.01763 0.02077 0.02388 0.02571 0.02729 0.03292 0.03776 0.04034 0.04138 0.04471 0.04909 0.05450 0.06062 0.06169 0.06665 0.07067 0.07585 0.07876 0.08128 0.08636 0.09318 0.10209 0.10663 0.11430 0.12066 0.13156 0.14696 0.15563 0.17054 0.18125 0.20746 0.28513 0.32253 0.46545 0.49284 0.50038 0.50387 0.51350 0.51947 0.53505 0.54497 0.54760 0.55704 0.55907 0.55936 0.55985 0.64855 -5.64788717e-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 A33 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 1.83765 1.83906 3.24115 3.66317 1.86899 1.85379 1.81705 3.31980 3.40801 1.89288 1.81664 3.11044 1.81561 3.27658 1.85707 1.83517 3.33323 1.81598 1.86140 1.81671 1.86239 1.80599 1.95345 1.92252 2.77946 1.85188 1.75281 2.11439 2.78322 1.76900 2.22203 1.88005 1.86019 1.87305 2.19055 1.95117 1.80361 1.85429 2.12624 1.88613 1.85689 2.15222 1.76482 1.87311 3.02109 2.96174 3.00582 2.95627 2.83610 3.13633 3.32202 3.08393 3.10195 3.00823 -0.32937 1.76149 -1.53735 0.83730 2.77419 -1.13435 3.12429 1.03886 2.10367 -0.11129 -0.77657 -3.05488 -2.73681 1.26806 -0.69173 -2.83698 2.69576 0.74646 -1.20578 3.12811 0.16409 2.43756 2.33905 -1.67067 -3.10954 -0.96330 -1.19640 0.94984 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00006 0.00001 -0.00000 -0.00000 -0.00011 0.00002 0.00001 0.00000 -0.00009 0.00000 0.00006 0.00001 0.00000 -0.00013 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00038 -0.00035 0.00001 0.00002 0.00007 0.00033 -0.00001 0.00003 -0.00009 0.00001 0.00002 -0.00001 -0.00050 0.00025 -0.00013 -0.00001 -0.00011 -0.00004 0.00002 -0.00011 0.00007 0.00004 0.00006 0.00001 -0.00006 -0.00009 -0.00017 -0.00030 -0.00004 0.00010 0.00016 -0.00007 -0.00064 -0.00036 -0.00013 -0.00066 -0.00016 -0.00069 0.00077 0.00072 -0.00006 -0.00047 0.00010 0.00017 -0.00005 0.00001 0.00044 0.00047 -0.00013 -0.00014 -0.00022 -0.00022 0.00079 0.00067 0.00035 0.00023 -0.00034 -0.00045 -0.00041 -0.00052 -0.00001 0.00000 -0.00002 -0.00005 -0.00000 0.00003 -0.00000 0.00007 -0.00025 0.00001 -0.00000 -0.00012 0.00000 -0.00007 0.00001 -0.00002 -0.00013 -0.00000 0.00000 -0.00000 -0.00001 -0.00005 0.00023 -0.00003 -0.00001 -0.00001 -0.00004 0.00027 -0.00007 0.00007 0.00000 -0.00001 -0.00003 0.00026 -0.00006 0.00005 0.00018 -0.00005 0.00012 0.00015 -0.00002 0.00006 0.00006 -0.00007 -0.00022 0.00003 -0.00010 -0.00021 0.00007 0.00027 0.00009 0.00009 -0.00000 0.00008 -0.00029 -0.00007 -0.00002 -0.00003 -0.00003 -0.00003 0.00006 0.00007 0.00055 0.00026 -0.00001 -0.00007 -0.00010 -0.00016 -0.00029 -0.00035 0.00024 0.00017 0.00028 0.00022 -0.00015 0.00006 0.00000 0.00021 -0.00022 -0.00004 -0.00004 0.00014 -0.00001 0.00001 -0.00013 -0.00011 0.00001 0.00003 -0.00000 -0.00005 -0.00022 0.00003 -0.00000 -0.00021 0.00000 -0.00001 0.00002 -0.00001 -0.00026 0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00061 -0.00039 0.00000 0.00001 0.00004 0.00060 -0.00008 0.00010 -0.00009 -0.00000 -0.00001 0.00025 -0.00056 0.00029 0.00005 -0.00006 0.00001 0.00010 0.00000 -0.00005 0.00013 -0.00003 -0.00016 0.00004 -0.00016 -0.00030 -0.00011 -0.00003 0.00005 0.00019 0.00016 0.00001 -0.00094 -0.00043 -0.00016 -0.00069 -0.00019 -0.00072 0.00083 0.00078 0.00049 -0.00022 0.00010 0.00010 -0.00015 -0.00015 0.00016 0.00012 0.00010 0.00004 0.00006 -0.00001 0.00064 0.00072 0.00035 0.00044 -0.00056 -0.00049 -0.00045 -0.00039 1.83764 1.83907 3.24102 3.66307 1.86900 1.85382 1.81705 3.31975 3.40778 1.89291 1.81664 3.11023 1.81562 3.27657 1.85709 1.83515 3.33297 1.81598 1.86141 1.81671 1.86238 1.80596 1.95407 1.92213 2.77946 1.85189 1.75285 2.11500 2.78314 1.76910 2.22194 1.88004 1.86018 1.87330 2.18999 1.95146 1.80367 1.85423 2.12625 1.88623 1.85690 2.15217 1.76495 1.87308 3.02093 2.96178 3.00566 2.95597 2.83599 3.13630 3.32207 3.08412 3.10210 3.00824 -0.33031 1.76106 -1.53750 0.83661 2.77400 -1.13507 3.12512 1.03964 2.10416 -0.11151 -0.77647 -3.05479 -2.73696 1.26791 -0.69157 -2.83685 2.69586 0.74650 -1.20572 3.12810 0.16473 2.43828 2.33940 -1.67023 -3.11010 -0.96380 -1.19685 0.94946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001445 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.796601e-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 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9724 0.9732 1.7151 1.9385 0.989 0.981 0.9615 1.7568 1.8034 1.0017 0.9613 1.646 0.9608 1.7339 0.9827 0.9711 1.7639 0.961 0.985 0.9614 0.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 5 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 19 9 21 21 7 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.4758 111.9247 110.1523 159.2512 106.1051 100.4288 121.1458 159.4667 101.3562 127.313 107.7188 106.5812 107.3176 125.5094 111.7938 103.3395 106.2428 121.8248 108.0672 106.3922 123.3129 101.1169 107.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 7 13 11 5 1 7 13 11 4 8 14 18 21 4 8 14 18 11 13 16 16 19 11 13 16 16 13 1 1 5 2 13 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6954 172.2206 169.3818 162.4965 179.6983 190.3379 176.6959 177.7284 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 4 2 2 3 3 1 1 9 21 6 6 9 9 5 5 6 6 10 10 4 4 12 12 8 8 15 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 11 11 11 11 13 13 13 3 3 11 11 11 11 19 19 6 6 19 19 19 19 7 7 13 13 13 13 16 16 16 16 16 16 16 19 19 12 18 12 18 20 21 7 7 3 20 3 20 8 10 14 15 14 15 14 17 14 17 17 18 17 -18.8718 100.9259 -88.0835 47.974 158.9492 -64.9933 179.0088 59.522 120.5312 -6.3767 -44.4942 -175.032 -156.8078 72.6545 -39.6332 -162.5469 154.4555 42.7689 -69.0861 179.2274 9.4017 139.6619 134.0177 -95.7221 -178.1637 -55.1932 -68.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178679712 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:.4275,1.0428,1.5347;-.2576,.3603,1.5723;.2253,1.5195,.7125;1.9436,.3374,1.3913;-3.0162,1.1144,-.4816;-2.7155,.3836,.0962;-1.648,-.8834,.7724;-1.0998,-1.069,-.0444;-3.3949,.6823,-1.2496;-1.9329,-1.728,1.1241;2.7911,-.1578,1.2688;3.0319,-.48,2.1383;-.2024,-1.0675,-1.3829;.6866,-1.4309,-1.155;-.0671,-.1276,-1.556;2.1993,-1.9523,-.5978;2.8922,-1.8969,-1.2572;2.4688,-1.335,.125;-.4955,1.9059,-1.0193;-.405,2.7797,-1.4014;-1.457,1.7547,-.8735; 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0.000000 0.972442 0.000000 0.973191 1.527684 0.000000 1.715144 2.265588 2.244756 0.000000 3.861924 3.388718 3.382137 5.350556 0.000000 3.440938 2.774182 3.168178 4.855914 0.980984 0.000000 2.882246 1.966739 3.025281 3.859170 2.743760 1.803440 0.000000 2.996460 2.256467 2.976565 3.672601 3.014114 2.228709 1.001668 0.000000 4.758515 4.229252 4.265965 6.171961 0.961542 1.552485 3.235857 3.423046 0.000000 3.600240 2.644993 3.892489 4.385541 3.482352 2.505666 0.961325 1.585437 3.831802 0.000000 2.699608 3.174608 3.150198 0.989026 6.213400 5.696226 4.565206 4.253765 6.990858 4.996368 0.000000 3.162627 3.600588 3.794286 1.563208 6.848663 6.276533 5.048472 4.870164 7.654236 5.366310 0.960781 0.000000 3.563876 3.211068 3.252446 3.782274 3.763765 3.313440 2.627870 1.645975 4.065523 3.178179 4.128421 4.944901 0.000000 3.620275 3.394364 3.448408 3.377234 4.633384 4.131082 3.154855 2.208178 5.009721 3.597100 3.506647 4.322267 0.982722 0.000000 3.248935 3.096295 2.703094 3.634583 3.418165 3.182162 2.923842 2.095213 3.812240 3.675741 4.078839 4.960492 0.971128 1.562917 0.000000 4.118166 4.105766 4.206999 3.092641 6.190467 5.624842 4.363611 3.584973 6.671615 4.644219 2.707636 3.391267 2.739747 1.763870 3.143020 0.000000 4.858240 4.954449 4.862008 3.710534 6.920832 6.428559 5.270195 4.446574 7.375785 5.578116 3.171641 3.842289 3.377867 2.412959 3.677504 0.960974 0.000000 3.521172 3.660005 3.736573 2.237293 6.176775 5.610554 4.339824 3.714982 6.778650 4.676191 1.733894 2.421716 3.148015 2.271376 3.374191 0.985011 1.558198 0.000000 2.869329 3.035178 1.938468 3.858281 2.707379 2.937077 3.517578 3.183050 3.345339 4.467682 4.570160 5.392922 2.882499 3.422126 1.987616 4.694081 5.189866 4.579556 0.000000 3.566392 3.879723 2.594003 4.471227 3.288352 3.714995 4.465904 4.133078 3.845907 5.418412 5.133916 5.965896 3.678991 4.166425 2.727372 5.344391 5.718703 5.216671 0.961359 0.000000 3.154153 3.078719 2.337870 4.422992 1.756763 2.161585 3.184365 3.035809 2.399614 4.120708 5.218008 5.980474 3.107972 3.837774 2.375089 5.282197 5.869694 5.213885 0.985532 1.568328 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:.1751,1.7842,.3514;-.219,1.1978,1.0195;-.2756,1.5256,-.4715;1.866,1.5389,.2013;-3.2806,.0796,.0923;-2.6589,-.1084,.8274;-1.1049,-.4271,1.6853;-.6351,-1.02,1.0287;-3.9019,-.654,.0741;-.9897,-.8097,2.5596;2.815,1.284,.089;3.3163,1.8098,.7177;.0038,-1.7114,-.3215;.986,-1.6801,-.3176;-.284,-1.1182,-1.0345;2.7224,-1.41,-.1659;3.3416,-1.7024,-.8401;2.8723,-.4432,-.0513;-1.2997,.4485,-1.716;-1.5201,.7366,-2.6063;-2.1468,.3431,-1.2236; 1.6903477 0.7799431 0.7094584 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= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.97567432e-01 -3.60392230e-01 -1.68069173e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001883072 0.000826159 0.001140274 -0.003536939 -0.002548695 0.000292058 -0.001099101 0.001786021 -0.002639302 -0.001042647 0.001118681 0.001335285 0.001574156 0.002850881 0.000570789 -0.000279892 -0.002175340 0.001610718 0.000500724 0.003798045 0.001745468 0.000248633 -0.001667960 -0.000733098 -0.002819352 -0.001330884 -0.002343010 -0.001117883 -0.002672194 0.001598048 0.000819083 -0.000535875 -0.002109726 0.001891979 -0.000332167 0.003556807 -0.001713958 -0.001149818 -0.000125112 0.000777032 -0.000426293 -0.000579411 0.000748520 0.004252853 -0.001169052 -0.002335929 -0.001507197 -0.000246670 0.003176473 -0.000929901 -0.002250670 0.001407070 0.000781471 0.000616959 0.003087534 -0.004299467 0.001689383 0.000602574 0.003103043 -0.001745877 -0.002771148 0.001058636 -0.000213860 0.004299467 0.001920638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323175439524 -535.323175877322 -0.000000437797 -535.323175868568 0.000000008754 -535.323175888229 -0.000000019661 -535.323175888322 -0.000000000093 -535.323175888345 -0.000000000023 -535.323175888 6 5.336092078256e+02 -2.034389582524e+03 5.815583197489e+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) PT4957.800S Mon Apr 24 10:01:15 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 -0.619467 0.322041 0.332725 0.426483 -0.612477 0.370008 -0.760927 0.390837 0.257126 0.305415 -0.702801 0.268208 -0.672692 0.441809 0.301738 -0.708297 0.268675 0.423946 -0.731754 0.308787 0.390614 0.00000 -19.14175 -19.13723 -19.13685 -19.11862 -19.11828 -19.11365 -19.11148 -1.03827 -1.02636 -1.02071 -1.01491 -1.00782 -0.99576 -0.99308 -0.56684 -0.55328 -0.54301 -0.53989 -0.52926 -0.52410 -0.52078 -0.44296 -0.42286 -0.41461 -0.41062 -0.38343 -0.38244 -0.36161 -0.33955 -0.33770 -0.32927 -0.31846 -0.31556 -0.31159 -0.30809 -0.00238 0.02690 0.03128 0.04960 0.05475 0.09246 0.09349 0.10795 0.12178 0.12745 0.13138 0.13502 0.13892 0.15601 0.16680 0.17174 0.18870 0.19176 0.19522 0.19936 0.20956 0.21499 0.22055 0.22241 0.22911 0.24166 0.25052 0.25717 0.26059 0.27046 0.27498 0.28734 0.29428 0.29999 0.32729 0.32877 0.34004 0.34168 0.37158 0.41750 0.44436 0.49010 0.49621 0.50340 0.51257 0.52453 0.54393 0.55147 0.56925 0.57169 0.58301 0.59652 0.61026 0.61592 0.62322 0.67030 0.91872 0.92221 0.94733 0.96488 0.96907 0.96926 0.99259 0.99868 1.00323 1.01908 1.03353 1.03745 1.04866 1.05439 1.07088 1.07448 1.08600 1.09101 1.09686 1.11931 1.13153 1.21016 1.22556 1.24913 1.26211 1.28334 1.29218 1.30095 1.31359 1.33040 1.34522 1.35483 1.37530 1.38589 1.39252 1.40079 1.43176 1.44259 1.47897 1.48421 1.52263 1.55238 1.56204 1.56918 1.61089 1.62746 1.63778 1.66159 1.68022 1.72129 1.73267 1.73716 1.78387 1.79862 1.84941 1.85327 2.00629 2.02198 2.02654 2.03349 2.04332 2.14604 2.20364 2.25427 2.29010 2.30500 2.31558 2.32613 2.36695 2.39601 2.46727 2.47558 2.49377 2.49848 2.50691 2.60590 2.64479 2.66661 2.69198 2.69787 2.75015 2.76797 2.79548 2.82831 3.06169 3.07016 3.10192 3.10513 3.11249 3.12691 3.12982 3.13241 3.15576 3.16145 3.17130 3.17727 3.19603 3.21745 3.29071 3.30616 3.31361 3.31685 3.31915 3.33424 3.40149 3.66697 3.67678 3.68898 3.70921 3.71595 3.74700 3.77393 3.88838 3.89702 3.90327 3.91090 3.92427 3.93964 3.94674 4.96797 4.96968 4.97970 4.99304 5.00338 5.01920 5.05433 5.35518 5.38610 5.39232 5.39732 5.41327 5.44019 5.47749 5.62884 5.64419 5.65733 5.67028 5.67534 5.69143 5.71827 49.85726 49.87936 49.88254 49.89757 49.92102 49.93949 49.96403 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 -0.619180 0.325662 0.327018 0.415055 -0.628030 0.364302 -0.741251 0.376613 0.267581 0.310276 -0.702985 0.273554 -0.663180 0.422564 0.313038 -0.698932 0.271566 0.413294 -0.714781 0.311523 0.376294 -0.00000 -3.51400743e-01 -3.20714479e-01 -1.12250332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8932 -0.8152 -0.2853 1.2424 -37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109 4.6281 -11.7495 7.1214 5.4395 1.7480 -1.2109 5.1235 2.4046 -1.5005 6.7310 -19.2139 -7.5093 -11.0837 -0.8653 0.2317 23.3561 -1022.4876 -509.5432 -194.8111 96.2660 9.5250 12.7361 -0.3585 16.8049 -35.8771 -241.5371 -221.4498 -111.1746 47.4886 0.9180 -5.8633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3231759 6.98E-9 9.813E-6 3.8487979,-2.7845172,-1.0642807,1.0717243,1.6266388,-7.8294692 C01 [X(H14O7)] -0.3368877 -0.0304188 -0.3528764 0.000009651 -0.000021754 0.000006883 -0.000008849 0.000015621 -0.000002159 -0.000007056 -0.000002107 -0.000003690 0.000015935 0.000015623 0.000012651 -0.000005583 0.000014348 -0.000020971 0.000002196 -0.000016986 0.000011308 -0.000003031 0.000009274 -0.000010601 0.000002799 -0.000011056 0.000003025 -0.000003414 -0.000004001 0.000010048 0.000002216 0.000002019 -0.000001721 -0.000012943 0.000000414 -0.000022293 -0.000006150 -0.000003903 0.000000653 -0.000014500 0.000021758 0.000010380 0.000001844 -0.000002930 0.000003447 0.000010367 -0.000011341 -0.000008892 -0.000011253 0.000005944 -0.000008268 0.000004362 0.000000981 0.000006842 0.000014049 -0.000005140 0.000006389 0.000008106 -0.000008647 0.000009331 -0.000008300 -0.000001367 -0.000000214 0.000009555 0.000003249 -0.000002147 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:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF55 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:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; Optimization 7H2O-solo/ CONF55 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/CONF55/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 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9724 0.9732 1.7151 1.9385 0.989 0.981 0.9615 1.7568 1.8034 1.0017 0.9613 1.646 0.9608 1.7339 0.9827 0.9711 1.7639 0.961 0.985 0.9614 0.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 5 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 19 9 21 21 7 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.4758 111.9247 110.1523 159.2512 106.1051 100.4288 121.1458 159.4667 101.3562 127.313 107.7188 106.5812 107.3176 125.5094 111.7938 103.3395 106.2428 121.8248 108.0672 106.3922 123.3129 101.1169 107.3212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 7 13 11 5 1 7 13 11 5 4 8 14 18 21 4 8 14 18 21 11 13 16 16 19 11 13 16 16 19 13 1 1 5 2 13 1 1 5 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6954 172.2206 169.3818 162.4965 179.6983 190.3379 176.6959 177.7284 172.3586 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 4 2 2 3 3 1 1 9 21 6 6 9 9 5 5 6 6 10 10 4 4 12 12 8 8 15 15 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 11 11 11 11 13 13 13 13 3 3 11 11 11 11 19 19 6 6 19 19 19 19 7 7 13 13 13 13 16 16 16 16 16 16 16 16 19 19 12 18 12 18 20 21 7 7 3 20 3 20 8 10 14 15 14 15 14 17 14 17 17 18 17 18 -18.8718 100.9259 -88.0835 47.974 158.9492 -64.9933 179.0088 59.522 120.5312 -6.3767 -44.4942 -175.032 -156.8078 72.6545 -39.6332 -162.5469 154.4555 42.7689 -69.0861 179.2274 9.4017 139.6619 134.0177 -95.7221 -178.1637 -55.1932 -68.5485 54.422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00056 0.00077 0.00147 0.00255 0.00277 0.00351 0.00465 0.00573 0.00655 0.00774 0.00888 0.01093 0.01210 0.01303 0.01393 0.01449 0.01516 0.01717 0.01837 0.01938 0.02012 0.02049 0.02163 0.02262 0.02368 0.02414 0.02546 0.02659 0.02984 0.03644 0.04460 0.04950 0.06240 0.06578 0.06907 0.07251 0.08080 0.08635 0.09431 0.11554 0.19825 0.24130 0.41104 0.44038 0.45191 0.46427 0.46472 0.47925 0.48871 0.49414 0.50007 0.54162 0.54284 0.54290 0.54348 0.54415 Angle between quadratic step and forces= 60.73 degrees. 1 2 0.00054363 0.00000026 0.00000022 0.00000007 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 A33 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 1.83765 1.83906 3.24115 3.66317 1.86899 1.85379 1.81705 3.31980 3.40801 1.89288 1.81664 3.11044 1.81561 3.27658 1.85707 1.83517 3.33323 1.81598 1.86140 1.81671 1.86239 1.80599 1.95345 1.92252 2.77946 1.85188 1.75281 2.11439 2.78322 1.76900 2.22203 1.88005 1.86019 1.87305 2.19055 1.95117 1.80361 1.85429 2.12624 1.88613 1.85689 2.15222 1.76482 1.87311 3.02109 2.96174 3.00582 2.95627 2.83610 3.13633 3.32202 3.08393 3.10195 3.00823 -0.32937 1.76149 -1.53735 0.83730 2.77419 -1.13435 3.12429 1.03886 2.10367 -0.11129 -0.77657 -3.05488 -2.73681 1.26806 -0.69173 -2.83698 2.69576 0.74646 -1.20578 3.12811 0.16409 2.43756 2.33905 -1.67067 -3.10954 -0.96330 -1.19640 0.94984 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00036 -0.00001 0.00005 -0.00001 0.00022 -0.00047 0.00002 -0.00000 -0.00025 0.00001 -0.00032 0.00001 -0.00003 -0.00013 -0.00000 0.00003 0.00000 -0.00003 -0.00011 0.00080 -0.00034 0.00009 0.00002 -0.00013 0.00123 -0.00010 0.00017 -0.00012 -0.00002 -0.00014 0.00042 -0.00120 0.00034 0.00039 -0.00008 0.00058 -0.00012 -0.00001 0.00010 0.00026 -0.00015 -0.00027 0.00015 -0.00022 -0.00010 -0.00002 0.00016 0.00021 0.00045 0.00013 0.00036 -0.00146 -0.00075 0.00114 -0.00029 0.00109 -0.00034 0.00078 0.00070 0.00161 0.00027 0.00006 -0.00005 -0.00039 -0.00050 -0.00019 -0.00025 0.00045 0.00019 0.00035 0.00010 0.00012 0.00078 -0.00070 -0.00003 -0.00042 -0.00025 0.00006 0.00023 -0.00002 0.00002 0.00001 -0.00036 -0.00001 0.00005 -0.00001 0.00022 -0.00047 0.00002 -0.00000 -0.00025 0.00001 -0.00032 0.00001 -0.00003 -0.00013 -0.00000 0.00003 0.00000 -0.00003 -0.00011 0.00080 -0.00034 0.00009 0.00002 -0.00013 0.00123 -0.00010 0.00017 -0.00012 -0.00002 -0.00014 0.00042 -0.00120 0.00034 0.00039 -0.00008 0.00058 -0.00012 -0.00001 0.00010 0.00026 -0.00015 -0.00027 0.00015 -0.00022 -0.00010 -0.00002 0.00016 0.00021 0.00045 0.00013 0.00036 -0.00146 -0.00075 0.00114 -0.00029 0.00109 -0.00034 0.00078 0.00070 0.00161 0.00027 0.00006 -0.00005 -0.00039 -0.00050 -0.00019 -0.00025 0.00045 0.00019 0.00035 0.00010 0.00012 0.00078 -0.00070 -0.00003 -0.00042 -0.00025 0.00006 0.00023 1.83763 1.83908 3.24116 3.66281 1.86898 1.85384 1.81704 3.32002 3.40753 1.89290 1.81664 3.11019 1.81563 3.27626 1.85708 1.83514 3.33310 1.81597 1.86143 1.81671 1.86236 1.80588 1.95425 1.92218 2.77955 1.85190 1.75268 2.11562 2.78312 1.76917 2.22191 1.88003 1.86005 1.87347 2.18935 1.95151 1.80400 1.85421 2.12682 1.88601 1.85688 2.15232 1.76509 1.87295 3.02082 2.96189 3.00560 2.95617 2.83607 3.13648 3.32224 3.08438 3.10207 3.00858 -0.33083 1.76074 -1.53621 0.83701 2.77528 -1.13469 3.12507 1.03955 2.10527 -0.11102 -0.77651 -3.05493 -2.73720 1.26756 -0.69192 -2.83723 2.69620 0.74665 -1.20543 3.12821 0.16421 2.43834 2.33835 -1.67070 -3.10996 -0.96355 -1.19634 0.95008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001513 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.838090e-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 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9724 0.9732 1.7151 1.9385 0.989 0.981 0.9615 1.7568 1.8034 1.0017 0.9613 1.646 0.9608 1.7339 0.9827 0.9711 1.7639 0.961 0.985 0.9614 0.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 5 6 6 8 4 4 12 8 8 14 14 14 17 3 3 20 1 1 1 3 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 4 19 9 21 21 7 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 103.4758 111.9247 110.1523 159.2512 106.1051 100.4288 121.1458 159.4667 101.3562 127.313 107.7188 106.5812 107.3176 125.5094 111.7938 103.3395 106.2428 121.8248 108.0672 106.3922 123.3129 101.1169 107.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 7 13 11 5 1 7 13 11 4 8 14 18 21 4 8 14 18 11 13 16 16 19 11 13 16 16 13 1 1 5 2 13 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6954 172.2206 169.3818 162.4965 179.6983 190.3379 176.6959 177.7284 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 4 2 2 3 3 1 1 9 21 6 6 9 9 5 5 6 6 10 10 4 4 12 12 8 8 15 1 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 11 11 11 11 13 13 13 3 3 11 11 11 11 19 19 6 6 19 19 19 19 7 7 13 13 13 13 16 16 16 16 16 16 16 19 19 12 18 12 18 20 21 7 7 3 20 3 20 8 10 14 15 14 15 14 17 14 17 17 18 17 -18.8718 100.9259 -88.0835 47.974 158.9492 -64.9933 179.0088 59.522 120.5312 -6.3767 -44.4942 -175.032 -156.8078 72.6545 -39.6332 -162.5469 154.4555 42.7689 -69.0861 179.2274 9.4017 139.6619 134.0177 -95.7221 -178.1637 -55.1932 -68.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.9164118138 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) -0.0175327524 0.000000 0.972442 0.000000 0.973191 1.527684 0.000000 1.715144 2.265588 2.244756 0.000000 3.861924 3.388718 3.382137 5.350556 0.000000 3.440938 2.774182 3.168178 4.855914 0.980984 0.000000 2.882246 1.966739 3.025281 3.859170 2.743760 1.803440 0.000000 2.996460 2.256467 2.976565 3.672601 3.014114 2.228709 1.001668 0.000000 4.758515 4.229252 4.265965 6.171961 0.961542 1.552485 3.235857 3.423046 0.000000 3.600240 2.644993 3.892489 4.385541 3.482352 2.505666 0.961325 1.585437 3.831802 0.000000 2.699608 3.174608 3.150198 0.989026 6.213400 5.696226 4.565206 4.253765 6.990858 4.996368 0.000000 3.162627 3.600588 3.794286 1.563208 6.848663 6.276533 5.048472 4.870164 7.654236 5.366310 0.960781 0.000000 3.563876 3.211068 3.252446 3.782274 3.763765 3.313440 2.627870 1.645975 4.065523 3.178179 4.128421 4.944901 0.000000 3.620275 3.394364 3.448408 3.377234 4.633384 4.131082 3.154855 2.208178 5.009721 3.597100 3.506647 4.322267 0.982722 0.000000 3.248935 3.096295 2.703094 3.634583 3.418165 3.182162 2.923842 2.095213 3.812240 3.675741 4.078839 4.960492 0.971128 1.562917 0.000000 4.118166 4.105766 4.206999 3.092641 6.190467 5.624842 4.363611 3.584973 6.671615 4.644219 2.707636 3.391267 2.739747 1.763870 3.143020 0.000000 4.858240 4.954449 4.862008 3.710534 6.920832 6.428559 5.270195 4.446574 7.375785 5.578116 3.171641 3.842289 3.377867 2.412959 3.677504 0.960974 0.000000 3.521172 3.660005 3.736573 2.237293 6.176775 5.610554 4.339824 3.714982 6.778650 4.676191 1.733894 2.421716 3.148015 2.271376 3.374191 0.985011 1.558198 0.000000 2.869329 3.035178 1.938468 3.858281 2.707379 2.937077 3.517578 3.183050 3.345339 4.467682 4.570160 5.392922 2.882499 3.422126 1.987616 4.694081 5.189866 4.579556 0.000000 3.566392 3.879723 2.594003 4.471227 3.288352 3.714995 4.465904 4.133078 3.845907 5.418412 5.133916 5.965896 3.678991 4.166425 2.727372 5.344391 5.718703 5.216671 0.961359 0.000000 3.154153 3.078719 2.337870 4.422992 1.756763 2.161585 3.184365 3.035809 2.399614 4.120708 5.218008 5.980474 3.107972 3.837774 2.375089 5.282197 5.869694 5.213885 0.985532 1.568328 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:.1751,1.7842,.3514;-.219,1.1978,1.0195;-.2756,1.5256,-.4715;1.866,1.5389,.2013;-3.2806,.0796,.0923;-2.6589,-.1084,.8274;-1.1049,-.4271,1.6853;-.6351,-1.02,1.0287;-3.9019,-.654,.0741;-.9897,-.8097,2.5596;2.815,1.284,.089;3.3163,1.8098,.7177;.0038,-1.7114,-.3215;.986,-1.6801,-.3176;-.284,-1.1182,-1.0345;2.7224,-1.41,-.1659;3.3416,-1.7024,-.8401;2.8723,-.4432,-.0513;-1.2997,.4485,-1.716;-1.5201,.7366,-2.6063;-2.1468,.3431,-1.2236; 1.6903477 0.7799431 0.7094584 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= 2.92D-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 -535.323175888346 -535.323175888 1 5.336092074534e+02 -2.034389580533e+03 5.815583181295e+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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 3.11D+01 1.30D+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= 1.74D+00 1.78D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.52D-02 1.44D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.15D-05 7.34D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.66D-08 1.99D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.05D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.67D-14 3.20D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 3.59D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.990 0.382 58.174 -0.184 0.160 59.137 74.066 0.762 67.995 0.152 -0.065 72.486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1720.900S Mon Apr 24 10:04:52 2023 -19.14175 -19.13723 -19.13685 -19.11862 -19.11828 -19.11365 -19.11148 -1.03827 -1.02636 -1.02071 -1.01491 -1.00782 -0.99576 -0.99308 -0.56684 -0.55328 -0.54301 -0.53989 -0.52926 -0.52410 -0.52078 -0.44296 -0.42286 -0.41461 -0.41062 -0.38343 -0.38244 -0.36161 -0.33955 -0.33770 -0.32927 -0.31846 -0.31556 -0.31159 -0.30809 -0.00238 0.02690 0.03128 0.04960 0.05475 0.09246 0.09349 0.10795 0.12178 0.12745 0.13138 0.13502 0.13892 0.15601 0.16680 0.17174 0.18870 0.19176 0.19522 0.19936 0.20956 0.21499 0.22055 0.22241 0.22911 0.24166 0.25052 0.25717 0.26059 0.27046 0.27498 0.28734 0.29428 0.29999 0.32729 0.32877 0.34004 0.34168 0.37158 0.41750 0.44436 0.49010 0.49621 0.50340 0.51257 0.52453 0.54393 0.55147 0.56925 0.57169 0.58301 0.59652 0.61026 0.61592 0.62322 0.67030 0.91872 0.92221 0.94733 0.96488 0.96907 0.96926 0.99259 0.99868 1.00323 1.01908 1.03353 1.03745 1.04866 1.05439 1.07088 1.07448 1.08600 1.09101 1.09686 1.11931 1.13153 1.21016 1.22556 1.24913 1.26211 1.28334 1.29218 1.30095 1.31359 1.33040 1.34522 1.35483 1.37530 1.38589 1.39252 1.40079 1.43176 1.44259 1.47897 1.48421 1.52263 1.55238 1.56204 1.56918 1.61089 1.62746 1.63778 1.66159 1.68022 1.72129 1.73267 1.73716 1.78387 1.79862 1.84941 1.85327 2.00629 2.02198 2.02654 2.03349 2.04332 2.14604 2.20364 2.25427 2.29010 2.30500 2.31558 2.32613 2.36695 2.39601 2.46727 2.47558 2.49377 2.49848 2.50691 2.60590 2.64479 2.66661 2.69198 2.69787 2.75015 2.76797 2.79548 2.82831 3.06169 3.07016 3.10192 3.10513 3.11249 3.12691 3.12982 3.13241 3.15576 3.16145 3.17130 3.17727 3.19603 3.21745 3.29071 3.30616 3.31361 3.31685 3.31915 3.33424 3.40149 3.66697 3.67678 3.68898 3.70921 3.71595 3.74700 3.77393 3.88838 3.89702 3.90327 3.91090 3.92427 3.93964 3.94674 4.96797 4.96968 4.97970 4.99304 5.00338 5.01920 5.05433 5.35518 5.38610 5.39232 5.39732 5.41327 5.44019 5.47749 5.62884 5.64419 5.65733 5.67028 5.67534 5.69143 5.71827 49.85726 49.87936 49.88254 49.89757 49.92102 49.93949 49.96403 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 -0.619180 0.325662 0.327018 0.415055 -0.628030 0.364302 -0.741251 0.376613 0.267581 0.310276 -0.702985 0.273554 -0.663180 0.422564 0.313038 -0.698932 0.271566 0.413294 -0.714781 0.311523 0.376294 -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 0.033499 0.003853 -0.054362 -0.014376 0.072422 -0.014071 -0.026964 0.00000 -3.51400647e-01 -3.20714354e-01 -1.12250115e-01 6.79899482e+01 3.81831392e-01 5.81739137e+01 -1.84389065e-01 1.60060582e-01 5.91368976e+01 -1.0871 -0.0010 -0.0008 0.0003 3.3942 5.9369 43.8740 48.0805 52.0901 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 43.8723 48.0784 52.0897 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; 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:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; 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/ CONF55 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 35 383.9164118138 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) -0.0175327524 0.000000 0.972442 0.000000 0.973191 1.527684 0.000000 1.715144 2.265588 2.244756 0.000000 3.861924 3.388718 3.382137 5.350556 0.000000 3.440938 2.774182 3.168178 4.855914 0.980984 0.000000 2.882246 1.966739 3.025281 3.859170 2.743760 1.803440 0.000000 2.996460 2.256467 2.976565 3.672601 3.014114 2.228709 1.001668 0.000000 4.758515 4.229252 4.265965 6.171961 0.961542 1.552485 3.235857 3.423046 0.000000 3.600240 2.644993 3.892489 4.385541 3.482352 2.505666 0.961325 1.585437 3.831802 0.000000 2.699608 3.174608 3.150198 0.989026 6.213400 5.696226 4.565206 4.253765 6.990858 4.996368 0.000000 3.162627 3.600588 3.794286 1.563208 6.848663 6.276533 5.048472 4.870164 7.654236 5.366310 0.960781 0.000000 3.563876 3.211068 3.252446 3.782274 3.763765 3.313440 2.627870 1.645975 4.065523 3.178179 4.128421 4.944901 0.000000 3.620275 3.394364 3.448408 3.377234 4.633384 4.131082 3.154855 2.208178 5.009721 3.597100 3.506647 4.322267 0.982722 0.000000 3.248935 3.096295 2.703094 3.634583 3.418165 3.182162 2.923842 2.095213 3.812240 3.675741 4.078839 4.960492 0.971128 1.562917 0.000000 4.118166 4.105766 4.206999 3.092641 6.190467 5.624842 4.363611 3.584973 6.671615 4.644219 2.707636 3.391267 2.739747 1.763870 3.143020 0.000000 4.858240 4.954449 4.862008 3.710534 6.920832 6.428559 5.270195 4.446574 7.375785 5.578116 3.171641 3.842289 3.377867 2.412959 3.677504 0.960974 0.000000 3.521172 3.660005 3.736573 2.237293 6.176775 5.610554 4.339824 3.714982 6.778650 4.676191 1.733894 2.421716 3.148015 2.271376 3.374191 0.985011 1.558198 0.000000 2.869329 3.035178 1.938468 3.858281 2.707379 2.937077 3.517578 3.183050 3.345339 4.467682 4.570160 5.392922 2.882499 3.422126 1.987616 4.694081 5.189866 4.579556 0.000000 3.566392 3.879723 2.594003 4.471227 3.288352 3.714995 4.465904 4.133078 3.845907 5.418412 5.133916 5.965896 3.678991 4.166425 2.727372 5.344391 5.718703 5.216671 0.961359 0.000000 3.154153 3.078719 2.337870 4.422992 1.756763 2.161585 3.184365 3.035809 2.399614 4.120708 5.218008 5.980474 3.107972 3.837774 2.375089 5.282197 5.869694 5.213885 0.985532 1.568328 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:.1751,1.7842,.3514;-.219,1.1978,1.0195;-.2756,1.5256,-.4715;1.866,1.5389,.2013;-3.2806,.0796,.0923;-2.6589,-.1084,.8274;-1.1049,-.4271,1.6853;-.6351,-1.02,1.0287;-3.9019,-.654,.0741;-.9897,-.8097,2.5596;2.815,1.284,.089;3.3163,1.8098,.7177;.0038,-1.7114,-.3215;.986,-1.6801,-.3176;-.284,-1.1182,-1.0345;2.7224,-1.41,-.1659;3.3416,-1.7024,-.8401;2.8723,-.4432,-.0513;-1.2997,.4485,-1.716;-1.5201,.7366,-2.6063;-2.1468,.3431,-1.2236; 1.6903477 0.7799431 0.7094584 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= 2.92D-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 -535.323175888352 -535.323175888 1 5.336092077090e+02 -2.034389581565e+03 5.815583189059e+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. PT27.400S Mon Apr 24 10:04:55 2023 -19.14175 -19.13723 -19.13685 -19.11862 -19.11828 -19.11365 -19.11148 -1.03827 -1.02636 -1.02071 -1.01491 -1.00782 -0.99576 -0.99308 -0.56684 -0.55328 -0.54301 -0.53989 -0.52926 -0.52410 -0.52078 -0.44296 -0.42286 -0.41461 -0.41062 -0.38343 -0.38244 -0.36161 -0.33955 -0.33770 -0.32927 -0.31846 -0.31556 -0.31159 -0.30809 -0.00238 0.02690 0.03128 0.04960 0.05475 0.09246 0.09349 0.10795 0.12178 0.12745 0.13138 0.13502 0.13892 0.15601 0.16680 0.17174 0.18870 0.19176 0.19522 0.19936 0.20956 0.21499 0.22055 0.22241 0.22911 0.24166 0.25052 0.25717 0.26059 0.27046 0.27498 0.28734 0.29428 0.29999 0.32729 0.32877 0.34004 0.34168 0.37158 0.41750 0.44436 0.49010 0.49621 0.50340 0.51257 0.52453 0.54393 0.55147 0.56925 0.57169 0.58301 0.59652 0.61026 0.61592 0.62322 0.67030 0.91872 0.92221 0.94733 0.96488 0.96907 0.96926 0.99259 0.99868 1.00323 1.01908 1.03353 1.03745 1.04866 1.05439 1.07088 1.07448 1.08600 1.09101 1.09686 1.11931 1.13153 1.21016 1.22556 1.24913 1.26211 1.28334 1.29218 1.30095 1.31359 1.33040 1.34522 1.35483 1.37530 1.38589 1.39252 1.40079 1.43176 1.44259 1.47897 1.48421 1.52263 1.55238 1.56204 1.56918 1.61089 1.62746 1.63778 1.66159 1.68022 1.72129 1.73267 1.73716 1.78387 1.79862 1.84941 1.85327 2.00629 2.02198 2.02654 2.03349 2.04332 2.14604 2.20364 2.25427 2.29010 2.30500 2.31558 2.32613 2.36695 2.39601 2.46727 2.47558 2.49377 2.49848 2.50691 2.60590 2.64479 2.66661 2.69198 2.69787 2.75015 2.76797 2.79548 2.82831 3.06169 3.07016 3.10192 3.10513 3.11249 3.12691 3.12982 3.13241 3.15576 3.16145 3.17130 3.17727 3.19603 3.21745 3.29071 3.30616 3.31361 3.31685 3.31915 3.33424 3.40149 3.66697 3.67678 3.68898 3.70921 3.71595 3.74700 3.77393 3.88838 3.89702 3.90327 3.91090 3.92427 3.93964 3.94674 4.96797 4.96968 4.97970 4.99304 5.00338 5.01920 5.05433 5.35518 5.38610 5.39232 5.39732 5.41327 5.44019 5.47749 5.62884 5.64419 5.65733 5.67028 5.67534 5.69143 5.71827 49.85726 49.87936 49.88254 49.89757 49.92102 49.93949 49.96403 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 -0.619180 0.325662 0.327018 0.415055 -0.628030 0.364302 -0.741251 0.376613 0.267581 0.310276 -0.702985 0.273554 -0.663180 0.422564 0.313038 -0.698932 0.271566 0.413294 -0.714781 0.311523 0.376294 -0.00000 -0.8932 -0.8152 -0.2853 1.2424 -37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109 4.6281 -11.7495 7.1214 5.4395 1.7480 -1.2109 5.1235 2.4046 -1.5005 6.7310 -19.2139 -7.5093 -11.0837 -0.8653 0.2317 23.3561 -1022.4876 -509.5432 -194.8111 96.2660 9.5250 12.7361 -0.3585 16.8049 -35.8771 -241.5371 -221.4498 -111.1746 47.4886 0.9180 -5.8633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3231759 RMSD=1.538e-09 Dipole=-0.3368876,-0.0304188,-0.3528765 Quadrupole=3.8487981,-2.7845169,-1.0642813,1.0717242,1.6266391,-7.8294695 PG=C01 [X(H14O7)] 0 0.3496555794 0.982362379 1.5000064205 0 -0.3529338469 0.310229981 1.5157990874 0 0.1882460113 1.4596387387 0.6673871948 0 1.9121376663 0.2752148795 1.4824124155 0 -3.0186194185 1.2033566859 -0.3762515699 0 -2.7454180596 0.3989559657 0.114288625 0 -1.6839178038 -0.9155042469 0.7450072776 0 -1.1185387356 -1.1146130321 -0.0575149584 0 -3.7077360965 0.9230888336 -0.985456369 0 -1.9588039131 -1.7547761209 1.12475281 0 2.7790616789 -0.1879247555 1.3723377831 0 3.1027638365 -0.3777300583 2.2568101909 0 -0.1653023717 -1.0289797775 -1.3966350409 0 0.7393603164 -1.3712968338 -1.2230088608 0 -0.0706999275 -0.0737110149 -1.5436084503 0 2.3234805669 -1.9111195846 -0.6658812013 0 3.0837869444 -1.9415116787 -1.2528064616 0 2.585660025 -1.3496747661 0.0998129438 0 -0.4877748957 1.8213484779 -1.1130114612 0 -0.3199292697 2.6419361538 -1.5848960796 0 -1.4600107555 1.7629444722 -0.962610399 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:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; 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/ CONF55 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 35 383.9164118138 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) -0.0175327524 0.000000 0.972442 0.000000 0.973191 1.527684 0.000000 1.715144 2.265588 2.244756 0.000000 3.861924 3.388718 3.382137 5.350556 0.000000 3.440938 2.774182 3.168178 4.855914 0.980984 0.000000 2.882246 1.966739 3.025281 3.859170 2.743760 1.803440 0.000000 2.996460 2.256467 2.976565 3.672601 3.014114 2.228709 1.001668 0.000000 4.758515 4.229252 4.265965 6.171961 0.961542 1.552485 3.235857 3.423046 0.000000 3.600240 2.644993 3.892489 4.385541 3.482352 2.505666 0.961325 1.585437 3.831802 0.000000 2.699608 3.174608 3.150198 0.989026 6.213400 5.696226 4.565206 4.253765 6.990858 4.996368 0.000000 3.162627 3.600588 3.794286 1.563208 6.848663 6.276533 5.048472 4.870164 7.654236 5.366310 0.960781 0.000000 3.563876 3.211068 3.252446 3.782274 3.763765 3.313440 2.627870 1.645975 4.065523 3.178179 4.128421 4.944901 0.000000 3.620275 3.394364 3.448408 3.377234 4.633384 4.131082 3.154855 2.208178 5.009721 3.597100 3.506647 4.322267 0.982722 0.000000 3.248935 3.096295 2.703094 3.634583 3.418165 3.182162 2.923842 2.095213 3.812240 3.675741 4.078839 4.960492 0.971128 1.562917 0.000000 4.118166 4.105766 4.206999 3.092641 6.190467 5.624842 4.363611 3.584973 6.671615 4.644219 2.707636 3.391267 2.739747 1.763870 3.143020 0.000000 4.858240 4.954449 4.862008 3.710534 6.920832 6.428559 5.270195 4.446574 7.375785 5.578116 3.171641 3.842289 3.377867 2.412959 3.677504 0.960974 0.000000 3.521172 3.660005 3.736573 2.237293 6.176775 5.610554 4.339824 3.714982 6.778650 4.676191 1.733894 2.421716 3.148015 2.271376 3.374191 0.985011 1.558198 0.000000 2.869329 3.035178 1.938468 3.858281 2.707379 2.937077 3.517578 3.183050 3.345339 4.467682 4.570160 5.392922 2.882499 3.422126 1.987616 4.694081 5.189866 4.579556 0.000000 3.566392 3.879723 2.594003 4.471227 3.288352 3.714995 4.465904 4.133078 3.845907 5.418412 5.133916 5.965896 3.678991 4.166425 2.727372 5.344391 5.718703 5.216671 0.961359 0.000000 3.154153 3.078719 2.337870 4.422992 1.756763 2.161585 3.184365 3.035809 2.399614 4.120708 5.218008 5.980474 3.107972 3.837774 2.375089 5.282197 5.869694 5.213885 0.985532 1.568328 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:.1751,1.7842,.3514;-.219,1.1978,1.0195;-.2756,1.5256,-.4715;1.866,1.5389,.2013;-3.2806,.0796,.0923;-2.6589,-.1084,.8274;-1.1049,-.4271,1.6853;-.6351,-1.02,1.0287;-3.9019,-.654,.0741;-.9897,-.8097,2.5596;2.815,1.284,.089;3.3163,1.8098,.7177;.0038,-1.7114,-.3215;.986,-1.6801,-.3176;-.284,-1.1182,-1.0345;2.7224,-1.41,-.1659;3.3416,-1.7024,-.8401;2.8723,-.4432,-.0513;-1.2997,.4485,-1.716;-1.5201,.7366,-2.6063;-2.1468,.3431,-1.2236; 1.6903477 0.7799431 0.7094584 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= 2.92D-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 -535.323175888352 -535.323175888 1 5.336092077090e+02 -2.034389581565e+03 5.815583189059e+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 7.4744 165.88 0.0437 0.000 35 36 0.68961 -535.048495397 2 Singlet-A 7.5767 163.64 0.0075 0.000 32 36 -0.11450 33 36 -0.25773 34 36 0.62653 3 Singlet-A 7.7123 160.76 0.0313 0.000 32 36 0.16890 33 36 0.57660 33 37 -0.17619 34 36 0.23215 34 37 -0.18224 4 Singlet-A 7.8264 158.42 0.0481 0.000 32 36 0.59706 32 37 -0.22435 33 36 -0.18957 33 37 0.10690 35 37 0.10355 5 Singlet-A 7.8832 157.28 0.0653 0.000 30 36 -0.13308 31 36 0.65022 31 37 0.13351 6 Singlet-A 8.0653 153.73 0.0409 0.000 29 36 -0.15694 29 38 0.10038 30 36 0.61351 31 36 0.12358 31 38 0.15985 7 Singlet-A 8.1338 152.43 0.0852 0.000 29 36 0.62822 29 37 0.12102 30 36 0.14642 30 38 0.13712 31 39 -0.11086 8 Singlet-A 8.2626 150.06 0.0060 0.000 32 36 0.10816 32 40 0.10676 33 36 0.17819 33 37 0.25691 33 40 -0.12795 34 36 0.19277 34 37 0.43591 34 39 -0.11006 35 37 -0.25952 9 Singlet-A 8.3265 148.90 0.0177 0.000 32 36 -0.19806 32 37 -0.21393 33 36 0.14977 33 37 0.26487 34 37 0.13038 34 40 -0.16183 35 37 0.48277 10 Singlet-A 8.4307 147.06 0.0229 0.000 32 36 0.14489 32 37 0.30187 32 40 0.10782 33 37 -0.24909 34 37 0.27554 35 37 0.35953 35 38 -0.28354 11 Singlet-A 8.4447 146.82 0.0060 0.000 33 37 -0.16644 33 38 -0.10442 34 37 0.13322 34 38 0.20905 35 37 0.11198 35 38 0.59730 12 Singlet-A 8.5357 145.25 0.0106 0.000 32 37 0.30442 33 37 0.28498 33 38 -0.19810 34 37 -0.27475 34 38 0.39031 13 Singlet-A 8.5746 144.60 0.0214 0.000 32 37 -0.32023 32 38 -0.15138 33 37 -0.25671 33 38 -0.23009 34 37 0.16294 34 38 0.37339 35 37 -0.11207 35 38 -0.18484 14 Singlet-A 8.7914 141.03 0.0025 0.000 28 36 0.11434 33 37 -0.11243 33 38 0.56176 34 38 0.34231 15 Singlet-A 8.8437 140.20 0.0005 0.000 28 36 0.38350 31 36 -0.13510 31 37 0.32272 31 38 0.29768 31 39 0.17840 33 38 -0.18325 16 Singlet-A 8.8716 139.75 0.0004 0.000 29 38 0.13516 30 36 -0.20181 30 39 -0.10573 31 37 -0.29898 31 38 0.49332 32 38 0.14428 17 Singlet-A 8.9145 139.08 0.0084 0.000 28 36 0.20700 29 36 -0.18156 29 37 0.14281 30 38 0.23879 31 37 -0.12606 31 38 -0.20926 31 39 -0.22029 32 38 0.40512 33 38 -0.10625 18 Singlet-A 8.9325 138.80 0.0036 0.000 28 36 -0.29370 31 37 0.20190 31 39 0.15170 32 38 0.43459 32 40 -0.18040 34 40 -0.19105 35 40 0.13496 19 Singlet-A 8.9520 138.50 0.0011 0.000 28 36 0.19531 30 38 0.18015 32 37 0.19868 32 38 -0.19158 32 40 -0.22499 33 37 -0.11855 34 40 -0.31834 35 40 0.36329 20 Singlet-A 8.9804 138.06 0.0104 0.000 28 36 -0.28211 29 38 -0.18107 29 39 -0.10850 30 37 -0.19085 30 38 0.41119 30 39 -0.10505 31 36 -0.11987 31 37 0.17008 32 38 -0.15851 35 40 -0.14536 PT1537.200S Mon Apr 24 10:08:08 2023 -19.14175 -19.13723 -19.13685 -19.11862 -19.11828 -19.11365 -19.11148 -1.03827 -1.02636 -1.02071 -1.01491 -1.00782 -0.99576 -0.99308 -0.56684 -0.55328 -0.54301 -0.53989 -0.52926 -0.52410 -0.52078 -0.44296 -0.42286 -0.41461 -0.41062 -0.38343 -0.38244 -0.36161 -0.33955 -0.33770 -0.32927 -0.31846 -0.31556 -0.31159 -0.30809 -0.00238 0.02690 0.03128 0.04960 0.05475 0.09246 0.09349 0.10795 0.12178 0.12745 0.13138 0.13502 0.13892 0.15601 0.16680 0.17174 0.18870 0.19176 0.19522 0.19936 0.20956 0.21499 0.22055 0.22241 0.22911 0.24166 0.25052 0.25717 0.26059 0.27046 0.27498 0.28734 0.29428 0.29999 0.32729 0.32877 0.34004 0.34168 0.37158 0.41750 0.44436 0.49010 0.49621 0.50340 0.51257 0.52453 0.54393 0.55147 0.56925 0.57169 0.58301 0.59652 0.61026 0.61592 0.62322 0.67030 0.91872 0.92221 0.94733 0.96488 0.96907 0.96926 0.99259 0.99868 1.00323 1.01908 1.03353 1.03745 1.04866 1.05439 1.07088 1.07448 1.08600 1.09101 1.09686 1.11931 1.13153 1.21016 1.22556 1.24913 1.26211 1.28334 1.29218 1.30095 1.31359 1.33040 1.34522 1.35483 1.37530 1.38589 1.39252 1.40079 1.43176 1.44259 1.47897 1.48421 1.52263 1.55238 1.56204 1.56918 1.61089 1.62746 1.63778 1.66159 1.68022 1.72129 1.73267 1.73716 1.78387 1.79862 1.84941 1.85327 2.00629 2.02198 2.02654 2.03349 2.04332 2.14604 2.20364 2.25427 2.29010 2.30500 2.31558 2.32613 2.36695 2.39601 2.46727 2.47558 2.49377 2.49848 2.50691 2.60590 2.64479 2.66661 2.69198 2.69787 2.75015 2.76797 2.79548 2.82831 3.06169 3.07016 3.10192 3.10513 3.11249 3.12691 3.12982 3.13241 3.15576 3.16145 3.17130 3.17727 3.19603 3.21745 3.29071 3.30616 3.31361 3.31685 3.31915 3.33424 3.40149 3.66697 3.67678 3.68898 3.70921 3.71595 3.74700 3.77393 3.88838 3.89702 3.90327 3.91090 3.92427 3.93964 3.94674 4.96797 4.96968 4.97970 4.99304 5.00338 5.01920 5.05433 5.35518 5.38610 5.39232 5.39732 5.41327 5.44019 5.47749 5.62884 5.64419 5.65733 5.67028 5.67534 5.69143 5.71827 49.85726 49.87936 49.88254 49.89757 49.92102 49.93949 49.96403 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 -0.619180 0.325662 0.327018 0.415055 -0.628030 0.364302 -0.741251 0.376613 0.267581 0.310276 -0.702985 0.273554 -0.663180 0.422564 0.313038 -0.698932 0.271566 0.413294 -0.714781 0.311523 0.376294 -0.00000 -0.8932 -0.8152 -0.2853 1.2424 -37.4045 -53.7820 -34.9112 5.4395 1.7480 -1.2109 4.6281 -11.7495 7.1214 5.4395 1.7480 -1.2109 5.1235 2.4046 -1.5005 6.7310 -19.2139 -7.5093 -11.0837 -0.8653 0.2317 23.3561 -1022.4876 -509.5432 -194.8111 96.2660 9.5250 12.7361 -0.3585 16.8049 -35.8771 -241.5371 -221.4498 -111.1746 47.4886 0.9180 -5.8633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3231759 RMSD=1.538e-09 PG=C01 [X(H14O7)] 0 0.3496555794 0.982362379 1.5000064205 0 -0.3529338469 0.310229981 1.5157990874 0 0.1882460113 1.4596387387 0.6673871948 0 1.9121376663 0.2752148795 1.4824124155 0 -3.0186194185 1.2033566859 -0.3762515699 0 -2.7454180596 0.3989559657 0.114288625 0 -1.6839178038 -0.9155042469 0.7450072776 0 -1.1185387356 -1.1146130321 -0.0575149584 0 -3.7077360965 0.9230888336 -0.985456369 0 -1.9588039131 -1.7547761209 1.12475281 0 2.7790616789 -0.1879247555 1.3723377831 0 3.1027638365 -0.3777300583 2.2568101909 0 -0.1653023717 -1.0289797775 -1.3966350409 0 0.7393603164 -1.3712968338 -1.2230088608 0 -0.0706999275 -0.0737110149 -1.5436084503 0 2.3234805669 -1.9111195846 -0.6658812013 0 3.0837869444 -1.9415116787 -1.2528064616 0 2.585660025 -1.3496747661 0.0998129438 0 -0.4877748957 1.8213484779 -1.1130114612 0 -0.3199292697 2.6419361538 -1.5848960796 0 -1.4600107555 1.7629444722 -0.962610399 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:.3497,.9824,1.5;-.3529,.3102,1.5158;.1882,1.4596,.6674;1.9121,.2752,1.4824;-3.0186,1.2034,-.3763;-2.7454,.399,.1143;-1.6839,-.9155,.745;-1.1185,-1.1146,-.0575;-3.7077,.9231,-.9855;-1.9588,-1.7548,1.1248;2.7791,-.1879,1.3723;3.1028,-.3777,2.2568;-.1653,-1.029,-1.3966;.7394,-1.3713,-1.223;-.0707,-.0737,-1.5436;2.3235,-1.9111,-.6659;3.0838,-1.9415,-1.2528;2.5857,-1.3497,.0998;-.4878,1.8213,-1.113;-.3199,2.6419,-1.5849;-1.46,1.7629,-.9626; 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/ CONF55 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 35 383.9164118138 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) -0.0175327524 0.000000 0.972442 0.000000 0.973191 1.527684 0.000000 1.715144 2.265588 2.244756 0.000000 3.861924 3.388718 3.382137 5.350556 0.000000 3.440938 2.774182 3.168178 4.855914 0.980984 0.000000 2.882246 1.966739 3.025281 3.859170 2.743760 1.803440 0.000000 2.996460 2.256467 2.976565 3.672601 3.014114 2.228709 1.001668 0.000000 4.758515 4.229252 4.265965 6.171961 0.961542 1.552485 3.235857 3.423046 0.000000 3.600240 2.644993 3.892489 4.385541 3.482352 2.505666 0.961325 1.585437 3.831802 0.000000 2.699608 3.174608 3.150198 0.989026 6.213400 5.696226 4.565206 4.253765 6.990858 4.996368 0.000000 3.162627 3.600588 3.794286 1.563208 6.848663 6.276533 5.048472 4.870164 7.654236 5.366310 0.960781 0.000000 3.563876 3.211068 3.252446 3.782274 3.763765 3.313440 2.627870 1.645975 4.065523 3.178179 4.128421 4.944901 0.000000 3.620275 3.394364 3.448408 3.377234 4.633384 4.131082 3.154855 2.208178 5.009721 3.597100 3.506647 4.322267 0.982722 0.000000 3.248935 3.096295 2.703094 3.634583 3.418165 3.182162 2.923842 2.095213 3.812240 3.675741 4.078839 4.960492 0.971128 1.562917 0.000000 4.118166 4.105766 4.206999 3.092641 6.190467 5.624842 4.363611 3.584973 6.671615 4.644219 2.707636 3.391267 2.739747 1.763870 3.143020 0.000000 4.858240 4.954449 4.862008 3.710534 6.920832 6.428559 5.270195 4.446574 7.375785 5.578116 3.171641 3.842289 3.377867 2.412959 3.677504 0.960974 0.000000 3.521172 3.660005 3.736573 2.237293 6.176775 5.610554 4.339824 3.714982 6.778650 4.676191 1.733894 2.421716 3.148015 2.271376 3.374191 0.985011 1.558198 0.000000 2.869329 3.035178 1.938468 3.858281 2.707379 2.937077 3.517578 3.183050 3.345339 4.467682 4.570160 5.392922 2.882499 3.422126 1.987616 4.694081 5.189866 4.579556 0.000000 3.566392 3.879723 2.594003 4.471227 3.288352 3.714995 4.465904 4.133078 3.845907 5.418412 5.133916 5.965896 3.678991 4.166425 2.727372 5.344391 5.718703 5.216671 0.961359 0.000000 3.154153 3.078719 2.337870 4.422992 1.756763 2.161585 3.184365 3.035809 2.399614 4.120708 5.218008 5.980474 3.107972 3.837774 2.375089 5.282197 5.869694 5.213885 0.985532 1.568328 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:.1751,1.7842,.3514;-.219,1.1978,1.0195;-.2756,1.5256,-.4715;1.866,1.5389,.2013;-3.2806,.0796,.0923;-2.6589,-.1084,.8274;-1.1049,-.4271,1.6853;-.6351,-1.02,1.0287;-3.9019,-.654,.0741;-.9897,-.8097,2.5596;2.815,1.284,.089;3.3163,1.8098,.7177;.0038,-1.7114,-.3215;.986,-1.6801,-.3176;-.284,-1.1182,-1.0345;2.7224,-1.41,-.1659;3.3416,-1.7024,-.8401;2.8723,-.4432,-.0513;-1.2997,.4485,-1.716;-1.5201,.7366,-2.6063;-2.1468,.3431,-1.2236; 1.6903477 0.7799431 0.7094584 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= 1.76D-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 -535.328881025279 -535.344777865303 -0.015896840024 -535.344880925913 -0.000103060610 -535.344933645990 -0.000052720076 -535.344946392352 -0.000012746362 -535.344946563140 -0.000000170788 -535.344946602351 -0.000000039212 -535.344946606192 -0.000000003841 -535.344946606219 -0.000000000027 -535.344946606 9 5.335501133167e+02 -2.034454790653e+03 5.816608516686e+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. PT516.700S Mon Apr 24 10:09:13 2023 -19.14027 -19.13612 -19.13553 -19.11797 -19.11750 -19.11331 -19.11074 -1.03594 -1.02383 -1.01859 -1.01286 -1.00601 -0.99387 -0.99106 -0.56435 -0.55060 -0.54080 -0.53777 -0.52731 -0.52227 -0.51920 -0.44226 -0.42255 -0.41362 -0.41060 -0.38335 -0.38228 -0.36179 -0.33892 -0.33667 -0.32886 -0.31827 -0.31524 -0.31156 -0.30817 -0.00296 0.02591 0.03014 0.04890 0.05343 0.09137 0.09278 0.10790 0.12101 0.12715 0.13033 0.13449 0.13865 0.15568 0.16533 0.17028 0.18659 0.19025 0.19233 0.19640 0.20638 0.21240 0.21783 0.21937 0.22624 0.23753 0.24610 0.25334 0.25911 0.26829 0.27243 0.28359 0.28948 0.29871 0.32033 0.32255 0.32963 0.33585 0.36324 0.40255 0.43079 0.46661 0.47371 0.48221 0.48584 0.49853 0.50040 0.51404 0.52336 0.53929 0.54799 0.55546 0.56456 0.56815 0.57398 0.59296 0.59515 0.60567 0.61676 0.64250 0.66131 0.67184 0.70247 0.71915 0.73353 0.74740 0.75697 0.77463 0.77958 0.78178 0.79680 0.81301 0.81734 0.83021 0.83542 0.84162 0.84962 0.86071 0.87514 0.88770 0.89217 0.90859 0.92211 0.93029 0.93651 0.94400 0.95363 0.96898 0.97344 0.98587 1.00384 1.00818 1.01917 1.03070 1.04012 1.05178 1.05945 1.06732 1.07790 1.08114 1.10394 1.11150 1.11899 1.12785 1.14223 1.14896 1.16533 1.17101 1.18040 1.18735 1.20353 1.20921 1.23195 1.24633 1.25242 1.28832 1.29038 1.29781 1.30803 1.31271 1.31965 1.33534 1.35938 1.36498 1.38203 1.40331 1.42641 1.44583 1.45645 1.47387 1.49637 1.51141 1.52928 1.53829 1.54998 1.55034 1.56334 1.57763 1.59837 1.61015 1.64353 1.67419 1.67872 1.71707 1.76616 1.79119 1.81908 1.83420 1.88344 1.91085 1.96261 1.98153 2.03157 2.03579 2.10175 2.13724 2.19027 2.19695 2.21663 2.23916 2.32260 2.64900 2.68428 2.71146 2.71694 2.72864 2.74188 2.76337 2.79780 2.81625 2.83994 2.88627 2.90719 2.95075 3.01097 3.07707 3.08499 3.14003 3.14702 3.15992 3.18603 3.19397 3.21501 3.25002 3.26407 3.28565 3.29742 3.30723 3.32167 3.33841 3.34347 3.36419 3.38727 3.40453 3.40844 3.42471 3.43433 3.44199 3.45333 3.46611 3.47298 3.47527 3.50178 3.50641 3.51425 3.52896 3.55298 3.57699 3.59950 3.61224 3.76833 3.77980 3.82413 3.83307 3.86307 3.88890 3.97754 3.99784 4.01190 4.01989 4.03101 4.06533 4.08747 4.12601 4.13916 4.15051 4.16548 4.17198 4.19109 4.24665 4.26307 4.31392 4.32469 4.34619 4.36111 4.37784 4.40270 4.41490 4.62376 4.62648 4.64186 4.64633 4.65386 4.70685 4.75892 4.80389 4.82320 4.83347 4.84356 4.85717 4.87129 4.89173 5.05184 5.06472 5.08975 5.09888 5.11399 5.12142 5.12516 5.15134 5.16905 5.17422 5.17855 5.18469 5.21908 5.23765 5.25681 5.26685 5.27326 5.28142 5.29693 5.31339 5.33431 5.35177 5.36194 5.36620 5.39552 5.40020 5.40870 5.42065 5.44258 5.46669 5.47524 5.48278 5.49202 5.50259 5.51014 5.53073 5.54905 5.56604 5.58429 5.58724 5.59670 5.60414 5.61092 5.61336 5.63871 5.68054 5.72058 5.74019 5.75120 5.77053 5.78150 5.79684 5.79872 5.82032 5.86607 5.90022 6.90148 6.94067 6.94984 6.97486 6.98904 6.99438 7.00976 7.02502 7.04083 7.04646 7.08046 7.08405 7.10091 7.12984 14.33951 14.34362 14.35855 14.36867 14.37645 14.38530 14.39580 14.40444 14.41504 14.42062 14.42459 14.43677 14.44100 14.44683 14.45186 14.45534 14.46878 14.46917 14.48186 14.50422 14.51485 14.65364 14.66650 14.67056 14.67462 14.68378 14.68760 14.71213 15.03236 15.05396 15.06155 15.07004 15.07307 15.07742 15.10294 49.99034 50.00520 50.01059 50.02336 50.03844 50.05230 50.05944 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 -0.644212 0.311542 0.323008 0.477441 -0.635422 0.388991 -0.713006 0.457203 0.227773 0.259381 -0.720683 0.231036 -0.710540 0.449844 0.293339 -0.702379 0.231069 0.458647 -0.651026 0.261621 0.406374 -0.00000 -0.8904 -0.7534 -0.2674 1.1966 -37.3332 -52.9699 -35.0150 5.0475 1.6647 -1.2164 4.4395 -11.1972 6.7577 5.0475 1.6647 -1.2164 4.2758 1.8173 -1.3615 6.7730 -18.0659 -7.5753 -10.6088 -0.5620 0.3989 22.2853 -1019.7222 -502.7291 -195.5403 92.0173 9.9426 11.3929 -0.1619 15.8893 -35.2156 -239.9131 -222.2591 -111.2626 45.9362 1.1925 -5.9080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3449466 RMSD=8.599e-09 Dipole=-0.3342498,-0.0178345,-0.3310619 Quadrupole=3.6575607,-2.5662916,-1.0912691,0.9668669,1.4977221,-7.4429217 PG=C01 [X(H14O7)] 0 0.3496555794 0.982362379 1.5000064205 0 -0.3529338469 0.310229981 1.5157990874 0 0.1882460113 1.4596387387 0.6673871948 0 1.9121376663 0.2752148795 1.4824124155 0 -3.0186194185 1.2033566859 -0.3762515699 0 -2.7454180596 0.3989559657 0.114288625 0 -1.6839178038 -0.9155042469 0.7450072776 0 -1.1185387356 -1.1146130321 -0.0575149584 0 -3.7077360965 0.9230888336 -0.985456369 0 -1.9588039131 -1.7547761209 1.12475281 0 2.7790616789 -0.1879247555 1.3723377831 0 3.1027638365 -0.3777300583 2.2568101909 0 -0.1653023717 -1.0289797775 -1.3966350409 0 0.7393603164 -1.3712968338 -1.2230088608 0 -0.0706999275 -0.0737110149 -1.5436084503 0 2.3234805669 -1.9111195846 -0.6658812013 0 3.0837869444 -1.9415116787 -1.2528064616 0 2.585660025 -1.3496747661 0.0998129438 0 -0.4877748957 1.8213484779 -1.1130114612 0 -0.3199292697 2.6419361538 -1.5848960796 0 -1.4600107555 1.7629444722 -0.962610399