Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF4 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:-.8738,1.7568,-.6556;-.0856,1.7274,-.033;-1.0106,2.6764,-.8893;3.2999,.5726,-1.323;-2.5819,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.8909,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1512,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071372/Gau-18249.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071372/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF4/o #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/ CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 20 21 1.0048 0.9587 1.7347 1.5971 0.958 0.9599 0.9833 1.6701 0.9749 0.9586 1.8379 1.8187 0.9879 1.7389 1.7032 0.9764 0.9672 0.9914 0.9586 0.9842 0.968 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 2 2 3 6 6 9 8 8 10 1 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 14 14 5 12 20 20 14 15 15 17 18 18 20 21 21 106.9177 102.3527 119.5126 105.2288 108.4128 100.3003 105.4755 107.9786 104.808 164.8007 105.9956 115.7597 98.6654 99.5203 103.9808 104.8342 95.5002 122.1247 106.8834 104.9852 103.1939 105.0381 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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 11 7 5 11 1 7 11 7 5 11 2 8 12 14 17 20 2 8 12 14 17 20 19 16 13 13 16 19 19 16 13 13 16 19 7 1 2 2 2 7 7 1 2 2 2 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.6763 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 169.9536 169.3569 171.5738 171.2781 169.1917 180.9955 174.1 184.5433 168.8464 189.0706 188.9687 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 3 9 9 2 3 6 17 6 6 9 9 8 8 10 10 10 10 14 14 4 4 20 20 4 4 12 12 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 19 19 19 19 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 19 20 21 20 21 5 5 1 1 8 18 8 18 12 15 12 15 17 18 17 18 14 15 14 15 2 21 2 21 -109.99 141.4311 122.7923 14.2135 -40.5663 -158.3592 -91.7253 20.7443 24.6895 -100.8265 -83.4896 150.9944 60.6885 -44.0582 -49.402 -154.1486 -178.8802 -66.815 68.7885 -179.1463 161.4903 -91.6826 -80.1318 26.6953 89.4429 -165.1317 -20.9022 84.5232 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 364 245 394.8376772438 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= 2.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 46 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00169 0.00247 0.00384 0.00482 0.00735 0.00863 0.01059 0.01128 0.01578 0.01679 0.01931 0.02058 0.02505 0.02643 0.03147 0.03525 0.03759 0.04300 0.04943 0.05175 0.05379 0.05793 0.06010 0.06293 0.06888 0.07265 0.07584 0.07982 0.08123 0.08742 0.08995 0.09517 0.10029 0.10549 0.10988 0.13004 0.13471 0.14476 0.16312 0.23161 0.40676 0.46089 0.48562 0.49596 0.50270 0.50602 0.53275 0.53662 0.54683 0.55619 0.55822 0.55867 0.56020 0.58274 0.62756 1.46897 -9.59208468e-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 A34 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 1.89090 1.81712 3.44966 3.12909 1.81539 1.82635 1.85062 3.25068 1.84584 1.81741 3.57712 3.58910 1.86405 3.40582 3.30780 1.84017 1.83783 1.87454 1.81746 1.85233 1.83760 1.87559 1.78365 2.16313 1.83174 1.75468 1.81913 1.86388 1.91705 2.06540 2.81108 1.86827 2.25185 1.72817 1.84040 1.83725 1.82563 1.52100 2.23441 1.87665 1.86577 1.84855 1.84206 2.93380 2.73381 2.90528 2.94716 2.97197 2.87648 3.13057 2.85142 3.27191 3.06568 3.47273 3.31120 -1.86827 2.49108 2.09308 0.16925 -0.61353 -2.72594 -1.35175 0.48513 0.17579 -2.02052 -1.67922 2.40765 0.66805 -1.21418 -1.45803 2.94293 -2.38728 -0.59252 1.47730 -3.01113 2.59319 -1.80364 -1.35102 0.53533 1.61844 -2.77675 -0.41565 1.47234 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00000 0.00038 0.00045 -0.00001 0.00001 -0.00002 -0.00005 -0.00013 -0.00003 0.00012 0.00033 0.00002 0.00007 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00004 -0.00010 -0.00005 -0.00020 -0.00020 -0.00067 0.00011 -0.00007 0.00001 0.00044 -0.00044 -0.00008 0.00034 0.00029 0.00019 -0.00012 0.00006 -0.00002 -0.00037 -0.00016 -0.00002 0.00041 -0.00007 -0.00003 -0.00015 -0.00024 -0.00002 0.00080 -0.00015 -0.00017 0.00004 -0.00025 -0.00005 -0.00009 -0.00008 0.00012 0.00006 0.00038 0.00031 -0.00021 0.00010 0.00038 -0.00038 -0.00018 0.00029 0.00014 0.00061 -0.00047 -0.00040 -0.00072 -0.00064 0.00041 0.00015 -0.00023 -0.00049 -0.00039 -0.00032 0.00008 0.00015 0.00021 0.00062 -0.00015 0.00026 -0.00001 0.00000 -0.00010 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00006 0.00001 -0.00001 -0.00020 0.00001 -0.00016 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00007 0.00011 0.00007 0.00013 0.00016 0.00019 0.00008 -0.00004 0.00003 -0.00026 0.00008 0.00031 0.00001 0.00001 -0.00007 -0.00002 0.00002 -0.00007 0.00004 0.00000 0.00009 0.00000 -0.00006 0.00010 0.00008 -0.00012 -0.00014 0.00003 0.00008 -0.00004 0.00012 0.00002 0.00002 0.00011 0.00020 0.00016 0.00001 -0.00003 0.00011 -0.00014 -0.00022 0.00006 0.00003 0.00009 -0.00016 -0.00010 0.00007 0.00016 -0.00004 0.00006 0.00007 0.00014 -0.00002 0.00005 -0.00043 -0.00047 0.00003 -0.00001 0.00016 0.00026 -0.00011 -0.00001 -0.00005 -0.00000 0.00028 0.00043 -0.00001 0.00002 -0.00002 0.00003 -0.00007 -0.00002 0.00012 0.00013 0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00004 -0.00003 0.00006 -0.00012 -0.00007 -0.00051 0.00030 0.00001 -0.00002 0.00047 -0.00070 -0.00001 0.00064 0.00030 0.00020 -0.00019 0.00004 0.00000 -0.00044 -0.00013 -0.00002 0.00050 -0.00007 -0.00009 -0.00005 -0.00015 -0.00014 0.00066 -0.00012 -0.00009 0.00000 -0.00013 -0.00003 -0.00007 0.00004 0.00032 0.00022 0.00039 0.00029 -0.00010 -0.00004 0.00016 -0.00032 -0.00015 0.00038 -0.00003 0.00051 -0.00040 -0.00023 -0.00076 -0.00059 0.00048 0.00029 -0.00025 -0.00044 -0.00082 -0.00079 0.00011 0.00014 0.00037 0.00088 -0.00026 0.00025 1.89085 1.81712 3.44994 3.12953 1.81538 1.82636 1.85060 3.25070 1.84577 1.81739 3.57723 3.58922 1.86408 3.40573 3.30781 1.84018 1.83782 1.87459 1.81747 1.85232 1.83764 1.87557 1.78371 2.16301 1.83167 1.75416 1.81943 1.86390 1.91703 2.06587 2.81038 1.86827 2.25250 1.72846 1.84060 1.83707 1.82567 1.52101 2.23396 1.87652 1.86575 1.84905 1.84200 2.93371 2.73376 2.90512 2.94702 2.97264 2.87636 3.13048 2.85142 3.27178 3.06565 3.47266 3.31124 -1.86795 2.49130 2.09347 0.16953 -0.61363 -2.72598 -1.35159 0.48481 0.17564 -2.02014 -1.67925 2.40816 0.66764 -1.21441 -1.45879 2.94234 -2.38680 -0.59223 1.47705 -3.01157 2.59237 -1.80443 -1.35091 0.53547 1.61881 -2.77587 -0.41591 1.47259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000013 0.001635 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.745093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 20 21 1.0006 0.9616 1.8255 1.6558 0.9607 0.9665 0.9793 1.7202 0.9768 0.9617 1.8929 1.8993 0.9864 1.8023 1.7504 0.9738 0.9725 0.992 0.9618 0.9802 0.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 1 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 14 14 5 12 20 20 14 15 15 17 18 18 20 21 21 107.4636 102.1956 123.9385 104.9511 100.5355 104.2287 106.7927 109.839 118.3385 161.063 107.0442 129.0217 99.0166 105.4469 105.2669 104.6008 87.147 128.022 107.5239 106.9007 105.9139 105.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 7 11 7 5 11 1 7 11 7 5 2 8 12 14 17 20 2 8 12 14 17 19 16 13 13 16 19 19 16 13 13 16 7 1 2 2 2 7 7 1 2 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 156.6358 166.4602 168.8599 170.2815 164.8103 179.3685 163.3744 187.4666 175.6504 198.9728 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 9 9 2 3 6 17 6 6 9 9 8 8 10 10 10 10 14 14 4 4 20 20 4 4 12 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 19 19 19 19 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 20 21 20 21 5 5 1 1 8 18 8 18 12 15 12 15 17 18 17 18 14 15 14 15 2 21 2 -107.0442 142.7281 119.9249 9.6972 -35.1526 -156.1847 -77.4494 27.7961 10.0718 -115.7675 -96.2123 137.9484 38.2763 -69.5673 -83.5388 168.6175 -136.7808 -33.9489 84.6432 -172.5249 148.5791 -103.3411 -77.4076 30.6722 92.7297 -159.0962 -23.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185374430 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:-.8738,1.7568,-.6556;-.0856,1.7275,-.033;-1.0106,2.6764,-.8894;3.2999,.5726,-1.323;-2.5818,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.891,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1513,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; 0.000000 1.004827 0.000000 0.958688 1.577785 0.000000 4.389469 3.802551 4.816077 0.000000 2.695952 3.007844 3.334938 6.266562 0.000000 3.091125 3.544752 3.778349 6.477410 0.959926 0.000000 4.199028 4.107691 5.149488 4.732602 3.692557 3.360553 0.000000 3.914354 3.679422 4.870091 4.729638 3.200140 3.091773 0.974854 0.000000 1.734703 2.182810 2.359396 5.626207 0.983291 1.544082 3.802798 3.380639 0.000000 4.917618 4.704724 5.858589 4.600550 4.595240 4.309362 0.958620 1.538831 4.681603 0.000000 3.934593 3.307918 4.516699 0.958005 5.506509 5.707745 3.854425 3.792685 4.955245 3.742113 0.000000 3.462738 3.060759 4.104853 1.554136 5.030811 5.103280 3.305456 3.416990 4.460858 3.320018 0.987910 0.000000 2.944618 3.056065 3.644637 3.149137 4.275873 4.090039 2.796410 3.182162 3.718706 3.157238 2.678450 1.703202 0.000000 3.208544 3.277930 4.051834 3.650802 3.869951 3.590291 1.837892 2.331144 3.522469 2.279778 2.975114 2.098634 0.976358 0.000000 2.030840 2.318190 2.701202 3.462173 3.665670 3.584917 3.173565 3.349435 2.970139 3.728099 3.011869 2.152291 0.967201 1.540225 0.000000 3.699820 3.252111 4.539215 5.214021 2.646806 3.061448 2.780665 1.818674 2.932439 3.270615 4.302297 4.200070 4.264533 3.661767 4.075326 0.000000 3.201048 2.984145 4.006901 5.596618 1.670094 2.173344 2.980436 2.153156 2.084069 3.691086 4.726652 4.469645 4.207246 3.646956 3.843843 0.991396 0.000000 4.565517 4.107248 5.358914 6.013238 3.166688 3.593519 3.420926 2.465871 3.633876 3.810966 5.098949 5.077444 5.195832 4.543952 5.029029 0.958574 1.566438 0.000000 2.595295 1.597066 3.086090 3.267767 3.897051 4.509288 4.233189 3.629123 3.346205 4.574339 2.704652 2.938471 3.689446 3.782393 3.299347 2.931110 3.140320 3.653498 0.000000 2.988395 2.081400 3.531213 2.321537 4.474352 4.935735 4.003492 3.556145 3.911018 4.183285 1.738903 2.125417 3.231951 3.399863 3.067157 3.307521 3.654444 4.076451 0.984237 0.000000 2.933186 2.047753 3.583672 3.815317 3.481296 4.099067 3.743989 2.990660 3.163585 4.093000 3.074791 3.259562 3.881951 3.725022 3.570173 2.031341 2.395585 2.699873 0.967974 1.549220 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:.3453,-1.7739,-1.0189;-.0204,-1.7283,-.0841;.3014,-2.692,-1.2912;-3.535,-.4032,.5081;2.6324,-.4087,-.6023;2.6531,.2653,-1.2855;.2111,2.3656,-.3272;.6151,1.8628,.4037;1.8914,-1.0054,-.8505;-.4202,2.9563,.0869;-2.7063,.0508,.6661;-2.3389,.2649,-.2256;-1.4149,.5047,-1.6361;-.8122,1.2037,-1.3174;-.8652,-.2891,-1.6931;1.4649,.6901,1.5038;2.0135,.2721,.7915;2.0708,.9801,2.1877;-.5593,-1.4267,1.3887;-1.4033,-.9382,1.2559;.0643,-.765,1.7209; 1.3474441 1.0041432 0.9052497 -19.14542 -19.13931 -19.13898 -19.13273 -19.12164 -19.11856 -19.11437 -1.04579 -1.03329 -1.02762 -1.02090 -1.01697 -1.00534 -0.99626 -0.56828 -0.55884 -0.54860 -0.54237 -0.54005 -0.53029 -0.52546 -0.45099 -0.43378 -0.41818 -0.40716 -0.39463 -0.39009 -0.36903 -0.34531 -0.33998 -0.33569 -0.32896 -0.32442 -0.31592 -0.30964 -0.00787 0.02690 0.03325 0.04157 0.05519 0.08723 0.09600 0.10629 0.11081 0.12870 0.13652 0.14088 0.14349 0.15367 0.15579 0.16530 0.17202 0.19135 0.19503 0.20346 0.20957 0.21701 0.22500 0.23231 0.23541 0.24050 0.25215 0.26109 0.26214 0.27294 0.27383 0.27776 0.29020 0.29172 0.31189 0.33083 0.36756 0.37346 0.40214 0.42669 0.44585 0.47373 0.49208 0.50805 0.52423 0.52999 0.53927 0.55008 0.55745 0.56519 0.57621 0.59486 0.61858 0.62474 0.64362 0.65329 0.89090 0.92617 0.94182 0.94677 0.95858 0.98577 0.99821 1.00766 1.01459 1.02094 1.04030 1.04837 1.05206 1.05588 1.06642 1.08254 1.08593 1.10088 1.10881 1.11993 1.14214 1.19199 1.24122 1.26325 1.26889 1.27568 1.28356 1.30285 1.30751 1.32594 1.33430 1.35976 1.36644 1.39488 1.40203 1.42699 1.44274 1.46037 1.47860 1.48818 1.52295 1.54201 1.56189 1.58069 1.61144 1.63164 1.65333 1.67263 1.69159 1.71275 1.74851 1.76498 1.77920 1.78532 1.80327 1.82506 1.99631 2.01835 2.02353 2.03144 2.03905 2.16062 2.17797 2.26611 2.28735 2.30262 2.32326 2.36777 2.42478 2.45392 2.50286 2.53061 2.55641 2.56683 2.59255 2.65430 2.67399 2.69446 2.71046 2.74236 2.76854 2.80248 2.80730 2.83813 3.05121 3.06049 3.08371 3.08877 3.10273 3.10949 3.12439 3.13221 3.13891 3.15304 3.16496 3.17010 3.20961 3.22652 3.29878 3.30184 3.30922 3.31689 3.32635 3.34467 3.36504 3.63747 3.65853 3.69149 3.71390 3.73808 3.75609 3.77754 3.88311 3.89736 3.90314 3.91650 3.93252 3.94165 3.95177 4.98801 4.99192 4.99689 5.01199 5.02571 5.03902 5.05276 5.36627 5.37953 5.39659 5.40127 5.41489 5.43393 5.49623 5.63412 5.65724 5.67050 5.67701 5.69392 5.69777 5.70730 49.86982 49.87651 49.89543 49.89705 49.92662 49.94608 49.96928 1-A. 0.8327 -0.0658 0.5395 0.9944 -44.8622 -42.2731 -48.5978 4.4039 1.3891 8.8692 0.3822 2.9712 -3.3534 4.4039 1.3891 8.8692 -29.1711 -5.3600 11.3553 -6.3365 0.9862 9.2276 28.0068 2.7497 -6.1694 1.5660 -746.4427 -437.9226 -405.2379 95.1386 10.7406 -42.6525 72.7162 5.5168 37.6502 -224.1895 -189.6659 -155.6556 -0.6489 9.6756 19.1676 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; 0.000000 1.000621 0.000000 0.961579 1.582206 0.000000 4.601522 4.047717 5.074810 0.000000 2.770076 3.054443 3.466476 6.293217 0.000000 3.117112 3.469102 3.902243 6.194875 0.966460 0.000000 4.067321 4.061222 5.016896 5.057986 2.984430 2.294768 0.000000 4.018607 3.806624 4.975211 4.942720 2.865250 2.450590 0.976777 0.000000 1.825482 2.259507 2.493400 5.764803 0.979306 1.543195 3.290539 3.223393 0.000000 5.006862 4.979278 5.954478 5.460559 3.846329 3.099407 0.961731 1.556220 4.228372 0.000000 3.986494 3.386706 4.586371 0.960663 5.424320 5.333565 4.200791 4.016966 4.962770 4.654665 0.000000 3.503429 3.125276 4.159298 1.565692 4.917005 4.715305 3.622251 3.641206 4.434058 4.114068 0.986413 0.000000 2.870745 3.004891 3.596913 3.247587 3.981898 3.582624 2.852880 3.260103 3.500483 3.453129 2.714217 1.750412 0.000000 3.134835 3.239640 3.994471 3.775512 3.487533 2.947553 1.892928 2.406714 3.235386 2.497278 3.080788 2.218144 0.973779 0.000000 1.949052 2.258296 2.642095 3.617787 3.461569 3.239650 3.168079 3.462326 2.805351 3.940938 3.060439 2.215012 0.972536 1.539979 0.000000 3.836423 3.351017 4.666216 5.336902 2.670381 2.913876 2.796668 1.899268 3.018283 3.429425 4.384750 4.312004 4.306689 3.721766 4.159024 0.000000 3.342593 3.077242 4.143349 5.735523 1.720184 2.121565 2.765547 2.098491 2.178576 3.534276 4.793796 4.557425 4.204772 3.628199 3.894796 0.991966 0.000000 4.672886 4.162255 5.445373 6.113370 3.256746 3.569503 3.526706 2.604321 3.736137 4.020466 5.174257 5.193339 5.261107 4.647611 5.117300 0.961760 1.575914 0.000000 2.642976 1.655844 3.169962 3.478174 3.888372 4.285645 4.245078 3.689887 3.404013 5.031172 2.751237 2.967716 3.632525 3.738199 3.260484 2.866907 3.093136 3.538396 0.000000 3.052249 2.155535 3.615620 2.520180 4.455149 4.671776 4.186087 3.717714 3.968563 4.874229 1.802282 2.185971 3.246792 3.451670 3.095367 3.308860 3.665105 4.034244 0.980210 0.000000 3.008129 2.137851 3.687957 3.966578 3.463765 3.844495 3.711452 3.005128 3.219683 4.459232 3.111562 3.279706 3.800479 3.651429 3.526602 1.940799 2.328591 2.581196 0.972415 1.554739 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:-.0985,-1.5354,-1.4571;-.4452,-1.6604,-.5269;-.3171,-2.3281,-1.9556;-3.6969,.478,.5853;2.3739,-.5058,-.7495;2.288,.4201,-1.0128;1.0732,2.0651,.0283;1.1268,1.5254,.8407;1.607,-.9571,-1.1586;1.1459,2.9847,.3005;-2.7489,.4742,.7405;-2.3195,.8011,-.0852;-1.2058,1.1126,-1.3992;-.436,1.546,-.9895;-.8789,.2378,-1.6707;1.4809,-.1117,1.7361;1.9615,-.3985,.9171;2.0667,-.2634,2.4836;-.9077,-1.5452,1.0589;-1.6621,-.9202,1.091;-.1774,-1.096,1.5177; 1.3685454 0.9832238 0.9333107 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= 3.12D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 3.27601190e-01 -2.58968819e-02 2.12254969e-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 -0.000563793 -0.002674024 -0.001430423 0.000746717 0.001464543 0.000184715 -0.000648828 0.003170858 -0.001255665 0.003439804 0.000727444 -0.002198910 0.000563591 0.000175941 0.001921373 -0.002661895 -0.001822712 -0.001981389 -0.001848604 0.001428268 -0.003597735 0.000491920 0.000773604 0.003577569 -0.000099959 0.001177925 -0.001735178 0.002538402 -0.003235111 0.000467424 -0.000154431 -0.000170933 0.003009142 -0.000497829 -0.000053353 -0.002480542 0.002082516 -0.000891970 -0.000861922 -0.002173581 -0.001378839 0.000598784 -0.002898938 0.002931056 0.000639092 0.002983305 0.001497861 -0.002514347 -0.001770174 0.000299358 0.001038517 -0.000143452 -0.001057846 0.003305377 -0.000128007 0.000925923 -0.000022937 0.001310492 -0.000552710 0.000650561 -0.000567256 -0.002735284 0.002686495 0.003597735 0.001831812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323947156371 -535.323947882731 -0.000000726360 -535.323947877120 0.000000005610 -535.323947895667 -0.000000018546 -535.323947895894 -0.000000000227 -535.323947895908 -0.000000000014 -535.323947895912 -0.000000000004 -535.323947896 7 5.336074546521e+02 -2.057474299881e+03 5.929967472546e+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) PT8856.500S Mon Apr 24 11:09:56 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 -0.757251 0.398541 0.293217 0.272909 -0.618081 0.261865 -0.633999 0.368764 0.381676 0.257632 -0.690182 0.397197 -0.667759 0.373208 0.330730 -0.738923 0.405704 0.300269 -0.632139 0.380864 0.315758 -0.00000 -19.14889 -19.14627 -19.13628 -19.12886 -19.11654 -19.11163 -19.11139 -1.04426 -1.03223 -1.02725 -1.01518 -1.00959 -0.99979 -0.99122 -0.57354 -0.55492 -0.54967 -0.53688 -0.53577 -0.52374 -0.52039 -0.44477 -0.43382 -0.41180 -0.41009 -0.38812 -0.38589 -0.36259 -0.34801 -0.33947 -0.33531 -0.32577 -0.31831 -0.30924 -0.30789 -0.00630 0.02633 0.03395 0.04266 0.06922 0.09111 0.09507 0.10918 0.11415 0.11925 0.13032 0.14789 0.14958 0.15796 0.16040 0.17367 0.17593 0.18674 0.19574 0.20426 0.20611 0.21292 0.22566 0.23853 0.24096 0.24807 0.25245 0.25519 0.25929 0.26248 0.27371 0.28262 0.28536 0.29163 0.30443 0.31937 0.36138 0.37632 0.39445 0.43211 0.45468 0.48232 0.49529 0.50747 0.51998 0.52656 0.53419 0.54733 0.56041 0.56444 0.58316 0.60933 0.61533 0.62542 0.63727 0.65098 0.89213 0.93835 0.94435 0.95708 0.96155 0.97857 0.99476 1.00152 1.00772 1.01354 1.03361 1.04246 1.04638 1.05107 1.05721 1.06029 1.07645 1.08368 1.10012 1.11525 1.14134 1.21699 1.23245 1.25421 1.26102 1.27820 1.29486 1.29543 1.32580 1.33677 1.35290 1.36758 1.38359 1.41021 1.41304 1.42673 1.43766 1.46175 1.46851 1.48511 1.51689 1.55557 1.56296 1.58210 1.60374 1.62697 1.64818 1.69528 1.70778 1.72230 1.74011 1.78019 1.78448 1.80022 1.82335 1.83646 2.00204 2.01181 2.02966 2.03206 2.05117 2.18243 2.19690 2.24369 2.27221 2.29552 2.30755 2.35316 2.38798 2.42683 2.46410 2.47928 2.49044 2.50635 2.59606 2.62717 2.65041 2.67839 2.69575 2.72794 2.74805 2.78791 2.79435 2.84680 3.05388 3.06129 3.06967 3.09828 3.10059 3.11278 3.12305 3.12599 3.13638 3.15449 3.16837 3.17053 3.21124 3.22894 3.28918 3.29819 3.31179 3.32208 3.33107 3.34691 3.37496 3.65966 3.67006 3.68730 3.70025 3.73719 3.75304 3.76424 3.87386 3.89349 3.90459 3.91876 3.93185 3.93990 3.95074 4.96621 4.98486 5.00559 5.01133 5.01956 5.03028 5.06163 5.34118 5.37706 5.38764 5.40355 5.42087 5.43701 5.50162 5.61844 5.63234 5.64202 5.66387 5.67430 5.69658 5.71125 49.86992 49.87462 49.88989 49.90823 49.92430 49.94206 49.96211 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 -0.763624 0.397268 0.302293 0.275452 -0.591867 0.279304 -0.680599 0.348215 0.369530 0.296904 -0.681700 0.383014 -0.642456 0.362072 0.325834 -0.705404 0.368441 0.299349 -0.646242 0.365850 0.338367 -0.00000 3.90842353e-01 3.36523424e-01 3.26980902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9934 0.8554 0.8311 1.5522 -44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587 -0.4495 1.9071 -1.4575 4.9435 6.9470 7.1587 -44.6837 20.5761 11.5916 13.2669 7.7620 17.2750 21.8133 -12.4862 -8.4556 -9.1803 -685.9385 -378.1233 -390.2405 11.0695 37.8144 35.9350 69.5161 39.8219 27.0186 -227.6416 -195.6838 -144.9750 -6.4352 17.7518 12.2525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3239479 1.258E-9 1.42E-5 -5.1228816,6.0823348,-0.9594533,-0.0185567,-1.7854465,-5.9069725 C01 [X(H14O7)] -0.1093597 -0.5023467 0.3295611 -0.000007376 -0.000010051 0.000025879 0.000004768 0.000012688 -0.000012875 -0.000002698 -0.000001745 -0.000002103 0.000003994 -0.000007283 -0.000000976 0.000012482 0.000017668 -0.000004727 0.000004697 -0.000006638 0.000004901 0.000006439 -0.000015635 0.000033583 -0.000007346 -0.000007304 -0.000020862 -0.000033346 0.000016514 -0.000019873 -0.000002804 0.000004195 -0.000003445 0.000018801 0.000022411 0.000018031 -0.000024566 -0.000005269 -0.000011131 0.000007809 -0.000008151 -0.000003781 0.000001453 0.000001050 -0.000008198 0.000003434 0.000008129 0.000001949 0.000029589 0.000012809 0.000003789 -0.000013615 0.000002421 -0.000005393 -0.000005393 -0.000013623 0.000000685 -0.000003487 0.000024299 -0.000025772 0.000002538 -0.000015186 0.000000840 0.000004626 -0.000031301 0.000029477 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF4 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; Optimization 7H2O-solo/ CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 20 21 1.0006 0.9616 1.8255 1.6558 0.9607 0.9665 0.9793 1.7202 0.9768 0.9617 1.8929 1.8993 0.9864 1.8023 1.7504 0.9738 0.9725 0.992 0.9618 0.9802 0.9724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 1 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 14 14 5 12 20 20 14 15 15 17 18 18 20 21 21 107.4636 102.1956 123.9385 104.9511 100.5355 104.2287 106.7927 109.839 118.3385 161.063 107.0442 129.0217 99.0166 105.4469 105.2669 104.6008 87.147 128.022 107.5239 106.9007 105.9139 105.5425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 11 7 5 11 1 7 11 7 5 11 2 8 12 14 17 20 2 8 12 14 17 20 19 16 13 13 16 19 19 16 13 13 16 19 7 1 2 2 2 7 7 1 2 2 2 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 156.6358 166.4602 168.8599 170.2815 164.8103 179.3685 163.3744 187.4666 175.6504 198.9728 189.7179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 3 9 9 2 3 6 17 6 6 9 9 8 8 10 10 10 10 14 14 4 4 20 20 4 4 12 12 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 19 19 19 19 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 19 20 21 20 21 5 5 1 1 8 18 8 18 12 15 12 15 17 18 17 18 14 15 14 15 2 21 2 21 -107.0442 142.7281 119.9249 9.6972 -35.1526 -156.1847 -77.4494 27.7961 10.0718 -115.7675 -96.2123 137.9484 38.2763 -69.5673 -83.5388 168.6175 -136.7808 -33.9489 84.6432 -172.5249 148.5791 -103.3411 -77.4076 30.6722 92.7297 -159.0962 -23.8151 84.359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00126 0.00131 0.00241 0.00327 0.00406 0.00497 0.00570 0.00649 0.00865 0.00913 0.00983 0.01078 0.01221 0.01254 0.01308 0.01446 0.01478 0.01688 0.01845 0.01881 0.02124 0.02228 0.02392 0.02419 0.02584 0.02675 0.02828 0.03080 0.03476 0.03891 0.04894 0.05295 0.06258 0.06482 0.07039 0.07549 0.08417 0.08965 0.10062 0.13542 0.33639 0.38608 0.42166 0.44327 0.45055 0.47067 0.47921 0.48437 0.48828 0.50808 0.51860 0.52331 0.54139 0.54160 0.54299 0.54477 Angle between quadratic step and forces= 68.42 degrees. 1 2 3 0.00074794 0.00000119 0.00000000 0.00000114 0.00000020 0.00000020 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 A34 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 1.89090 1.81712 3.44966 3.12909 1.81539 1.82635 1.85062 3.25068 1.84584 1.81741 3.57712 3.58910 1.86405 3.40582 3.30780 1.84017 1.83783 1.87454 1.81746 1.85233 1.83760 1.87559 1.78365 2.16313 1.83174 1.75468 1.81913 1.86388 1.91705 2.06540 2.81108 1.86827 2.25185 1.72817 1.84040 1.83725 1.82563 1.52100 2.23441 1.87665 1.86577 1.84855 1.84206 2.93380 2.73381 2.90528 2.94716 2.97197 2.87648 3.13057 2.85142 3.27191 3.06568 3.47273 3.31120 -1.86827 2.49108 2.09308 0.16925 -0.61353 -2.72594 -1.35175 0.48513 0.17579 -2.02052 -1.67922 2.40765 0.66805 -1.21418 -1.45803 2.94293 -2.38728 -0.59252 1.47730 -3.01113 2.59319 -1.80364 -1.35102 0.53533 1.61844 -2.77675 -0.41565 1.47234 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00006 0.00023 -0.00001 0.00002 -0.00002 0.00029 -0.00004 -0.00002 0.00114 0.00016 0.00005 -0.00042 -0.00015 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00006 0.00002 0.00069 0.00042 0.00010 -0.00055 0.00077 0.00010 -0.00065 0.00036 -0.00174 0.00010 0.00168 -0.00000 0.00056 -0.00024 0.00004 -0.00007 -0.00191 -0.00014 0.00031 0.00065 -0.00006 -0.00013 -0.00006 -0.00000 -0.00049 0.00082 -0.00016 -0.00005 -0.00003 -0.00029 -0.00006 -0.00005 0.00006 0.00143 0.00116 0.00033 0.00005 0.00075 -0.00019 -0.00065 -0.00096 -0.00062 0.00164 -0.00075 0.00152 -0.00050 -0.00029 -0.00032 -0.00012 -0.00015 -0.00044 -0.00013 -0.00042 -0.00238 -0.00223 -0.00030 -0.00015 0.00056 0.00132 -0.00044 0.00032 -0.00003 -0.00000 -0.00006 0.00023 -0.00001 0.00002 -0.00002 0.00029 -0.00004 -0.00002 0.00114 0.00016 0.00005 -0.00042 -0.00015 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00006 0.00002 0.00069 0.00042 0.00011 -0.00055 0.00077 0.00010 -0.00065 0.00036 -0.00174 0.00010 0.00168 -0.00000 0.00056 -0.00024 0.00004 -0.00007 -0.00191 -0.00014 0.00031 0.00065 -0.00006 -0.00013 -0.00006 -0.00000 -0.00049 0.00082 -0.00016 -0.00005 -0.00003 -0.00029 -0.00006 -0.00005 0.00006 0.00143 0.00116 0.00033 0.00005 0.00075 -0.00019 -0.00065 -0.00096 -0.00062 0.00164 -0.00075 0.00152 -0.00050 -0.00029 -0.00032 -0.00012 -0.00015 -0.00044 -0.00013 -0.00042 -0.00238 -0.00223 -0.00030 -0.00015 0.00056 0.00132 -0.00044 0.00032 1.89087 1.81712 3.44960 3.12933 1.81538 1.82636 1.85060 3.25096 1.84580 1.81739 3.57825 3.58925 1.86410 3.40540 3.30765 1.84015 1.83785 1.87459 1.81748 1.85232 1.83766 1.87562 1.78434 2.16356 1.83185 1.75412 1.81990 1.86399 1.91640 2.06575 2.80934 1.86837 2.25354 1.72816 1.84095 1.83702 1.82567 1.52093 2.23250 1.87650 1.86607 1.84920 1.84201 2.93366 2.73375 2.90528 2.94667 2.97279 2.87632 3.13052 2.85139 3.27162 3.06562 3.47268 3.31126 -1.86685 2.49223 2.09341 0.16930 -0.61278 -2.72613 -1.35240 0.48418 0.17516 -2.01888 -1.67997 2.40917 0.66755 -1.21447 -1.45835 2.94282 -2.38743 -0.59296 1.47717 -3.01155 2.59082 -1.80587 -1.35132 0.53518 1.61900 -2.77544 -0.41609 1.47266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000013 0.002514 0.000748 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.339728e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.5648453529 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) -0.0186952747 0.000000 1.000621 0.000000 0.961579 1.582206 0.000000 4.601522 4.047717 5.074810 0.000000 2.770076 3.054443 3.466476 6.293217 0.000000 3.117112 3.469102 3.902243 6.194875 0.966460 0.000000 4.067321 4.061222 5.016896 5.057986 2.984430 2.294768 0.000000 4.018607 3.806624 4.975211 4.942720 2.865250 2.450590 0.976777 0.000000 1.825482 2.259507 2.493400 5.764803 0.979306 1.543195 3.290539 3.223393 0.000000 5.006862 4.979278 5.954478 5.460559 3.846329 3.099407 0.961731 1.556220 4.228372 0.000000 3.986494 3.386706 4.586371 0.960663 5.424320 5.333565 4.200791 4.016966 4.962770 4.654665 0.000000 3.503429 3.125276 4.159298 1.565692 4.917005 4.715305 3.622251 3.641206 4.434058 4.114068 0.986413 0.000000 2.870745 3.004891 3.596913 3.247587 3.981898 3.582624 2.852880 3.260103 3.500483 3.453129 2.714217 1.750412 0.000000 3.134835 3.239640 3.994471 3.775512 3.487533 2.947553 1.892928 2.406714 3.235386 2.497278 3.080788 2.218144 0.973779 0.000000 1.949052 2.258296 2.642095 3.617787 3.461569 3.239650 3.168079 3.462326 2.805351 3.940938 3.060439 2.215012 0.972536 1.539979 0.000000 3.836423 3.351017 4.666216 5.336902 2.670381 2.913876 2.796668 1.899268 3.018283 3.429425 4.384750 4.312004 4.306689 3.721766 4.159024 0.000000 3.342593 3.077242 4.143349 5.735523 1.720184 2.121565 2.765547 2.098491 2.178576 3.534276 4.793796 4.557425 4.204772 3.628199 3.894796 0.991966 0.000000 4.672886 4.162255 5.445373 6.113370 3.256746 3.569503 3.526706 2.604321 3.736137 4.020466 5.174257 5.193339 5.261107 4.647611 5.117300 0.961760 1.575914 0.000000 2.642976 1.655844 3.169962 3.478174 3.888372 4.285645 4.245078 3.689887 3.404013 5.031172 2.751237 2.967716 3.632525 3.738199 3.260484 2.866907 3.093136 3.538396 0.000000 3.052249 2.155535 3.615620 2.520180 4.455149 4.671776 4.186087 3.717714 3.968563 4.874229 1.802282 2.185971 3.246792 3.451670 3.095367 3.308860 3.665105 4.034244 0.980210 0.000000 3.008129 2.137851 3.687957 3.966578 3.463765 3.844495 3.711452 3.005128 3.219683 4.459232 3.111562 3.279706 3.800479 3.651429 3.526602 1.940799 2.328591 2.581196 0.972415 1.554739 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:-.0985,-1.5354,-1.4571;-.4452,-1.6604,-.5269;-.3171,-2.3281,-1.9556;-3.6969,.478,.5853;2.3739,-.5058,-.7495;2.288,.4201,-1.0128;1.0732,2.0651,.0283;1.1268,1.5254,.8407;1.607,-.9571,-1.1586;1.1459,2.9847,.3005;-2.7489,.4742,.7405;-2.3195,.8011,-.0852;-1.2058,1.1126,-1.3992;-.436,1.546,-.9895;-.8789,.2378,-1.6707;1.4809,-.1117,1.7361;1.9615,-.3985,.9171;2.0667,-.2634,2.4836;-.9077,-1.5452,1.0589;-1.6621,-.9202,1.091;-.1774,-1.096,1.5177; 1.3685454 0.9832238 0.9333107 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= 3.12D-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 -535.323947895902 -535.323947896 1 5.336074521663e+02 -2.057474300097e+03 5.929967499566e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. 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= 3.03D+01 1.03D+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= 1.34D+00 1.95D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.36D-02 1.35D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.76D-05 7.31D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.97D-08 1.84D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.39D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.94D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.070 0.295 60.105 -0.155 0.718 60.870 71.637 0.808 71.296 0.605 1.148 72.446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1769.100S Mon Apr 24 11:13:38 2023 -19.14889 -19.14627 -19.13628 -19.12886 -19.11654 -19.11163 -19.11139 -1.04426 -1.03223 -1.02725 -1.01518 -1.00959 -0.99979 -0.99122 -0.57354 -0.55492 -0.54967 -0.53688 -0.53577 -0.52374 -0.52039 -0.44477 -0.43382 -0.41180 -0.41009 -0.38812 -0.38589 -0.36259 -0.34801 -0.33947 -0.33531 -0.32577 -0.31831 -0.30924 -0.30789 -0.00630 0.02633 0.03395 0.04266 0.06922 0.09111 0.09507 0.10918 0.11415 0.11925 0.13032 0.14789 0.14958 0.15796 0.16040 0.17367 0.17593 0.18674 0.19574 0.20426 0.20611 0.21292 0.22566 0.23853 0.24096 0.24807 0.25245 0.25519 0.25929 0.26248 0.27371 0.28262 0.28536 0.29163 0.30443 0.31937 0.36138 0.37632 0.39445 0.43211 0.45468 0.48232 0.49529 0.50747 0.51998 0.52656 0.53419 0.54733 0.56041 0.56444 0.58316 0.60933 0.61533 0.62542 0.63727 0.65098 0.89213 0.93835 0.94435 0.95708 0.96155 0.97857 0.99476 1.00152 1.00772 1.01354 1.03361 1.04246 1.04638 1.05107 1.05721 1.06029 1.07645 1.08368 1.10012 1.11525 1.14134 1.21699 1.23245 1.25421 1.26102 1.27820 1.29486 1.29543 1.32580 1.33677 1.35290 1.36758 1.38359 1.41021 1.41304 1.42673 1.43766 1.46175 1.46851 1.48511 1.51689 1.55557 1.56296 1.58210 1.60374 1.62697 1.64818 1.69528 1.70778 1.72230 1.74011 1.78019 1.78448 1.80022 1.82335 1.83646 2.00204 2.01181 2.02966 2.03206 2.05117 2.18243 2.19690 2.24369 2.27221 2.29552 2.30755 2.35316 2.38798 2.42683 2.46410 2.47928 2.49044 2.50635 2.59606 2.62717 2.65041 2.67839 2.69575 2.72794 2.74805 2.78791 2.79435 2.84680 3.05388 3.06129 3.06967 3.09828 3.10059 3.11278 3.12305 3.12599 3.13638 3.15449 3.16837 3.17053 3.21124 3.22894 3.28918 3.29819 3.31179 3.32208 3.33107 3.34691 3.37496 3.65966 3.67006 3.68730 3.70025 3.73719 3.75304 3.76424 3.87386 3.89349 3.90459 3.91876 3.93185 3.93990 3.95074 4.96621 4.98486 5.00559 5.01133 5.01956 5.03028 5.06163 5.34118 5.37706 5.38764 5.40355 5.42087 5.43701 5.50162 5.61844 5.63234 5.64202 5.66387 5.67430 5.69658 5.71125 49.86992 49.87462 49.88989 49.90823 49.92430 49.94206 49.96211 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 -0.763624 0.397268 0.302293 0.275452 -0.591867 0.279304 -0.680599 0.348215 0.369530 0.296904 -0.681700 0.383014 -0.642456 0.362072 0.325834 -0.705404 0.368441 0.299349 -0.646242 0.365850 0.338367 -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 -0.064063 0.056967 -0.035480 -0.023234 0.045450 -0.037614 0.057974 0.00000 3.90842329e-01 3.36523302e-01 3.26980865e-01 6.30699991e+01 2.95149516e-01 6.01047950e+01 -1.55276807e-01 7.17812357e-01 6.08699523e+01 -5.9551 -4.0285 -0.0012 -0.0010 -0.0007 2.8714 52.5888 62.8615 72.0329 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 52.5874 62.8610 72.0322 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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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; 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/ CONF4 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 35 395.5648453529 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) -0.0186952747 0.000000 1.000621 0.000000 0.961579 1.582206 0.000000 4.601522 4.047717 5.074810 0.000000 2.770076 3.054443 3.466476 6.293217 0.000000 3.117112 3.469102 3.902243 6.194875 0.966460 0.000000 4.067321 4.061222 5.016896 5.057986 2.984430 2.294768 0.000000 4.018607 3.806624 4.975211 4.942720 2.865250 2.450590 0.976777 0.000000 1.825482 2.259507 2.493400 5.764803 0.979306 1.543195 3.290539 3.223393 0.000000 5.006862 4.979278 5.954478 5.460559 3.846329 3.099407 0.961731 1.556220 4.228372 0.000000 3.986494 3.386706 4.586371 0.960663 5.424320 5.333565 4.200791 4.016966 4.962770 4.654665 0.000000 3.503429 3.125276 4.159298 1.565692 4.917005 4.715305 3.622251 3.641206 4.434058 4.114068 0.986413 0.000000 2.870745 3.004891 3.596913 3.247587 3.981898 3.582624 2.852880 3.260103 3.500483 3.453129 2.714217 1.750412 0.000000 3.134835 3.239640 3.994471 3.775512 3.487533 2.947553 1.892928 2.406714 3.235386 2.497278 3.080788 2.218144 0.973779 0.000000 1.949052 2.258296 2.642095 3.617787 3.461569 3.239650 3.168079 3.462326 2.805351 3.940938 3.060439 2.215012 0.972536 1.539979 0.000000 3.836423 3.351017 4.666216 5.336902 2.670381 2.913876 2.796668 1.899268 3.018283 3.429425 4.384750 4.312004 4.306689 3.721766 4.159024 0.000000 3.342593 3.077242 4.143349 5.735523 1.720184 2.121565 2.765547 2.098491 2.178576 3.534276 4.793796 4.557425 4.204772 3.628199 3.894796 0.991966 0.000000 4.672886 4.162255 5.445373 6.113370 3.256746 3.569503 3.526706 2.604321 3.736137 4.020466 5.174257 5.193339 5.261107 4.647611 5.117300 0.961760 1.575914 0.000000 2.642976 1.655844 3.169962 3.478174 3.888372 4.285645 4.245078 3.689887 3.404013 5.031172 2.751237 2.967716 3.632525 3.738199 3.260484 2.866907 3.093136 3.538396 0.000000 3.052249 2.155535 3.615620 2.520180 4.455149 4.671776 4.186087 3.717714 3.968563 4.874229 1.802282 2.185971 3.246792 3.451670 3.095367 3.308860 3.665105 4.034244 0.980210 0.000000 3.008129 2.137851 3.687957 3.966578 3.463765 3.844495 3.711452 3.005128 3.219683 4.459232 3.111562 3.279706 3.800479 3.651429 3.526602 1.940799 2.328591 2.581196 0.972415 1.554739 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:-.0985,-1.5354,-1.4571;-.4452,-1.6604,-.5269;-.3171,-2.3281,-1.9556;-3.6969,.478,.5853;2.3739,-.5058,-.7495;2.288,.4201,-1.0128;1.0732,2.0651,.0283;1.1268,1.5254,.8407;1.607,-.9571,-1.1586;1.1459,2.9847,.3005;-2.7489,.4742,.7405;-2.3195,.8011,-.0852;-1.2058,1.1126,-1.3992;-.436,1.546,-.9895;-.8789,.2378,-1.6707;1.4809,-.1117,1.7361;1.9615,-.3985,.9171;2.0667,-.2634,2.4836;-.9077,-1.5452,1.0589;-1.6621,-.9202,1.091;-.1774,-1.096,1.5177; 1.3685454 0.9832238 0.9333107 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= 3.12D-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 -535.323947895911 -535.323947896 1 5.336074557893e+02 -2.057474301280e+03 5.929967475168e+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. PT28.300S Mon Apr 24 11:13:42 2023 -19.14889 -19.14627 -19.13628 -19.12886 -19.11654 -19.11163 -19.11139 -1.04426 -1.03223 -1.02725 -1.01518 -1.00959 -0.99979 -0.99122 -0.57354 -0.55492 -0.54967 -0.53688 -0.53577 -0.52374 -0.52039 -0.44477 -0.43382 -0.41180 -0.41009 -0.38812 -0.38589 -0.36259 -0.34801 -0.33947 -0.33531 -0.32577 -0.31831 -0.30924 -0.30789 -0.00630 0.02633 0.03395 0.04266 0.06922 0.09111 0.09507 0.10918 0.11415 0.11925 0.13032 0.14789 0.14958 0.15796 0.16040 0.17367 0.17593 0.18674 0.19574 0.20426 0.20611 0.21292 0.22566 0.23853 0.24096 0.24807 0.25245 0.25519 0.25929 0.26248 0.27371 0.28262 0.28536 0.29163 0.30443 0.31937 0.36138 0.37632 0.39445 0.43211 0.45468 0.48232 0.49529 0.50747 0.51998 0.52656 0.53419 0.54733 0.56041 0.56444 0.58316 0.60933 0.61533 0.62542 0.63727 0.65098 0.89213 0.93835 0.94435 0.95708 0.96155 0.97857 0.99476 1.00152 1.00772 1.01354 1.03361 1.04246 1.04638 1.05107 1.05721 1.06029 1.07645 1.08368 1.10012 1.11525 1.14134 1.21699 1.23245 1.25421 1.26102 1.27820 1.29486 1.29543 1.32580 1.33677 1.35290 1.36758 1.38359 1.41021 1.41304 1.42673 1.43766 1.46175 1.46851 1.48511 1.51689 1.55557 1.56296 1.58210 1.60374 1.62697 1.64818 1.69528 1.70778 1.72230 1.74011 1.78019 1.78448 1.80022 1.82335 1.83646 2.00204 2.01181 2.02966 2.03206 2.05117 2.18243 2.19690 2.24369 2.27221 2.29552 2.30755 2.35316 2.38798 2.42683 2.46410 2.47928 2.49044 2.50635 2.59606 2.62717 2.65041 2.67839 2.69575 2.72794 2.74805 2.78791 2.79435 2.84680 3.05388 3.06129 3.06967 3.09828 3.10059 3.11278 3.12305 3.12599 3.13638 3.15449 3.16837 3.17053 3.21124 3.22894 3.28918 3.29819 3.31179 3.32208 3.33107 3.34691 3.37496 3.65966 3.67006 3.68730 3.70025 3.73719 3.75304 3.76424 3.87386 3.89349 3.90459 3.91876 3.93185 3.93990 3.95074 4.96621 4.98486 5.00559 5.01133 5.01956 5.03028 5.06163 5.34118 5.37706 5.38764 5.40355 5.42087 5.43701 5.50162 5.61844 5.63234 5.64202 5.66387 5.67430 5.69658 5.71125 49.86992 49.87462 49.88989 49.90823 49.92430 49.94206 49.96211 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 -0.763624 0.397268 0.302293 0.275452 -0.591867 0.279304 -0.680599 0.348215 0.369530 0.296904 -0.681700 0.383013 -0.642456 0.362072 0.325834 -0.705404 0.368441 0.299349 -0.646242 0.365850 0.338367 -0.00000 0.9934 0.8554 0.8311 1.5522 -44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587 -0.4496 1.9071 -1.4575 4.9435 6.9470 7.1587 -44.6837 20.5761 11.5916 13.2669 7.7620 17.2750 21.8133 -12.4862 -8.4556 -9.1803 -685.9385 -378.1233 -390.2405 11.0695 37.8144 35.9350 69.5161 39.8219 27.0186 -227.6416 -195.6838 -144.9750 -6.4352 17.7518 12.2525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3239479 RMSD=1.996e-09 Dipole=-0.1093597,-0.5023467,0.3295611 Quadrupole=-5.1228813,6.0823348,-0.9594536,-0.0185568,-1.7854456,-5.9069728 PG=C01 [X(H14O7)] 0 -0.8933156131 1.8015376982 -0.7084164713 0 -0.1346884077 1.8123467967 -0.0560276674 0 -1.0842443387 2.7140208855 -0.9441178332 0 3.4890528086 0.5512088581 -1.345231932 0 -2.4540155996 -0.0511739772 0.6350848319 0 -2.3851308647 -0.8251914356 0.0604565628 0 -0.5825543289 -2.2216158365 -0.1977633119 0 -0.282018153 -1.9193199154 0.6810930055 0 -2.0879562629 0.6883812592 0.1077331219 0 -0.3686709266 -3.1573341264 -0.2578608194 0 2.7723006109 0.2366056898 -0.788307676 0 2.0278672891 -0.0096849677 -1.3867815319 0 0.4511304084 -0.3365246179 -2.0730901039 0 0.0802823943 -1.0605278718 -1.5377998118 0 -0.0919060871 0.4381175709 -1.8475529745 0 -0.3496223845 -0.7077678364 2.1421848574 0 -1.2224163633 -0.4015937299 1.7837373888 0 -0.4741777243 -0.9099720049 3.0741624086 0 1.0980666923 1.4877971217 1.0007607588 0 1.8395738104 1.1263688627 0.4712808089 0 0.7883828488 0.7498634734 1.5531566289 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; 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/ CONF4 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 35 395.5648453529 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) -0.0186952747 0.000000 1.000621 0.000000 0.961579 1.582206 0.000000 4.601522 4.047717 5.074810 0.000000 2.770076 3.054443 3.466476 6.293217 0.000000 3.117112 3.469102 3.902243 6.194875 0.966460 0.000000 4.067321 4.061222 5.016896 5.057986 2.984430 2.294768 0.000000 4.018607 3.806624 4.975211 4.942720 2.865250 2.450590 0.976777 0.000000 1.825482 2.259507 2.493400 5.764803 0.979306 1.543195 3.290539 3.223393 0.000000 5.006862 4.979278 5.954478 5.460559 3.846329 3.099407 0.961731 1.556220 4.228372 0.000000 3.986494 3.386706 4.586371 0.960663 5.424320 5.333565 4.200791 4.016966 4.962770 4.654665 0.000000 3.503429 3.125276 4.159298 1.565692 4.917005 4.715305 3.622251 3.641206 4.434058 4.114068 0.986413 0.000000 2.870745 3.004891 3.596913 3.247587 3.981898 3.582624 2.852880 3.260103 3.500483 3.453129 2.714217 1.750412 0.000000 3.134835 3.239640 3.994471 3.775512 3.487533 2.947553 1.892928 2.406714 3.235386 2.497278 3.080788 2.218144 0.973779 0.000000 1.949052 2.258296 2.642095 3.617787 3.461569 3.239650 3.168079 3.462326 2.805351 3.940938 3.060439 2.215012 0.972536 1.539979 0.000000 3.836423 3.351017 4.666216 5.336902 2.670381 2.913876 2.796668 1.899268 3.018283 3.429425 4.384750 4.312004 4.306689 3.721766 4.159024 0.000000 3.342593 3.077242 4.143349 5.735523 1.720184 2.121565 2.765547 2.098491 2.178576 3.534276 4.793796 4.557425 4.204772 3.628199 3.894796 0.991966 0.000000 4.672886 4.162255 5.445373 6.113370 3.256746 3.569503 3.526706 2.604321 3.736137 4.020466 5.174257 5.193339 5.261107 4.647611 5.117300 0.961760 1.575914 0.000000 2.642976 1.655844 3.169962 3.478174 3.888372 4.285645 4.245078 3.689887 3.404013 5.031172 2.751237 2.967716 3.632525 3.738199 3.260484 2.866907 3.093136 3.538396 0.000000 3.052249 2.155535 3.615620 2.520180 4.455149 4.671776 4.186087 3.717714 3.968563 4.874229 1.802282 2.185971 3.246792 3.451670 3.095367 3.308860 3.665105 4.034244 0.980210 0.000000 3.008129 2.137851 3.687957 3.966578 3.463765 3.844495 3.711452 3.005128 3.219683 4.459232 3.111562 3.279706 3.800479 3.651429 3.526602 1.940799 2.328591 2.581196 0.972415 1.554739 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:-.0985,-1.5354,-1.4571;-.4452,-1.6604,-.5269;-.3171,-2.3281,-1.9556;-3.6969,.478,.5853;2.3739,-.5058,-.7495;2.288,.4201,-1.0128;1.0732,2.0651,.0283;1.1268,1.5254,.8407;1.607,-.9571,-1.1586;1.1459,2.9847,.3005;-2.7489,.4742,.7405;-2.3195,.8011,-.0852;-1.2058,1.1126,-1.3992;-.436,1.546,-.9895;-.8789,.2378,-1.6707;1.4809,-.1117,1.7361;1.9615,-.3985,.9171;2.0667,-.2634,2.4836;-.9077,-1.5452,1.0589;-1.6621,-.9202,1.091;-.1774,-1.096,1.5177; 1.3685454 0.9832238 0.9333107 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= 3.12D-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 -535.323947895911 -535.323947896 1 5.336074557893e+02 -2.057474301280e+03 5.929967475168e+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 7.3885 167.81 0.0378 0.000 35 36 0.69290 -535.052425840 2 Singlet-A 7.4749 165.87 0.0278 0.000 34 36 0.68485 3 Singlet-A 7.7043 160.93 0.0468 0.000 33 36 0.66741 33 39 0.10546 34 39 0.10299 4 Singlet-A 7.7988 158.98 0.0560 0.000 32 36 0.68546 5 Singlet-A 7.9613 155.73 0.0102 0.000 29 38 -0.11457 30 36 0.58970 30 37 -0.11423 31 36 -0.28403 35 37 -0.10887 6 Singlet-A 8.0477 154.06 0.0669 0.000 30 36 0.31110 31 36 0.56734 31 37 0.20229 7 Singlet-A 8.2279 150.69 0.0627 0.000 29 36 0.59980 30 38 -0.17464 31 36 0.10619 34 37 -0.18013 8 Singlet-A 8.2662 149.99 0.0349 0.000 29 36 0.19919 33 36 -0.11724 33 37 0.10995 33 39 0.23034 34 36 -0.10719 34 37 0.37862 34 39 0.33602 35 37 0.26262 35 39 0.10644 9 Singlet-A 8.3053 149.28 0.0318 0.000 34 37 -0.28971 35 37 0.61726 10 Singlet-A 8.4267 147.13 0.0194 0.000 29 36 0.10750 33 36 0.10473 33 37 -0.38916 33 39 -0.15881 34 37 0.40588 34 39 -0.29275 35 37 0.10416 35 38 0.10261 11 Singlet-A 8.6128 143.95 0.0076 0.000 34 38 -0.15543 35 38 0.63752 35 39 -0.18844 12 Singlet-A 8.6469 143.39 0.0092 0.000 28 36 0.15911 33 37 0.19722 33 38 -0.11617 34 37 0.14642 34 38 0.54779 35 39 -0.28815 13 Singlet-A 8.6853 142.75 0.0072 0.000 31 36 0.19623 31 37 -0.31948 32 37 0.35961 34 38 0.15146 34 39 -0.10599 35 38 0.14110 35 39 0.36813 14 Singlet-A 8.7104 142.34 0.0046 0.000 28 36 -0.18316 31 37 0.13795 32 37 -0.19335 33 37 -0.29576 33 38 -0.10026 34 37 -0.13984 34 38 0.32605 34 39 0.16505 35 38 0.16830 35 39 0.30121 15 Singlet-A 8.7445 141.78 0.0088 0.000 28 36 -0.14073 31 37 0.17922 32 37 -0.22995 33 37 0.38478 34 37 0.10426 34 39 -0.38143 35 39 0.24782 16 Singlet-A 8.8129 140.68 0.0118 0.000 28 36 0.49007 29 36 0.16851 31 37 -0.13211 32 37 -0.34194 35 39 0.19651 17 Singlet-A 8.8378 140.29 0.0072 0.000 28 36 0.26645 31 36 -0.10861 31 37 0.45266 32 37 0.34816 32 38 -0.14561 35 39 0.13959 18 Singlet-A 8.9036 139.25 0.0163 0.000 32 38 0.22334 33 37 0.11717 33 38 0.46723 33 39 -0.33983 34 38 0.11337 34 39 0.21211 19 Singlet-A 8.9261 138.90 0.0002 0.000 28 36 0.14417 32 37 0.11660 32 38 0.33560 33 37 -0.10761 33 38 0.25674 33 39 0.45238 34 39 -0.16076 20 Singlet-A 8.9987 137.78 0.0038 0.000 28 36 0.12322 32 38 0.52042 33 38 -0.38905 33 39 -0.17260 PT1564.700S Mon Apr 24 11:16:58 2023 -19.14889 -19.14627 -19.13628 -19.12886 -19.11654 -19.11163 -19.11139 -1.04426 -1.03223 -1.02725 -1.01518 -1.00959 -0.99979 -0.99122 -0.57354 -0.55492 -0.54967 -0.53688 -0.53577 -0.52374 -0.52039 -0.44477 -0.43382 -0.41180 -0.41009 -0.38812 -0.38589 -0.36259 -0.34801 -0.33947 -0.33531 -0.32577 -0.31831 -0.30924 -0.30789 -0.00630 0.02633 0.03395 0.04266 0.06922 0.09111 0.09507 0.10918 0.11415 0.11925 0.13032 0.14789 0.14958 0.15796 0.16040 0.17367 0.17593 0.18674 0.19574 0.20426 0.20611 0.21292 0.22566 0.23853 0.24096 0.24807 0.25245 0.25519 0.25929 0.26248 0.27371 0.28262 0.28536 0.29163 0.30443 0.31937 0.36138 0.37632 0.39445 0.43211 0.45468 0.48232 0.49529 0.50747 0.51998 0.52656 0.53419 0.54733 0.56041 0.56444 0.58316 0.60933 0.61533 0.62542 0.63727 0.65098 0.89213 0.93835 0.94435 0.95708 0.96155 0.97857 0.99476 1.00152 1.00772 1.01354 1.03361 1.04246 1.04638 1.05107 1.05721 1.06029 1.07645 1.08368 1.10012 1.11525 1.14134 1.21699 1.23245 1.25421 1.26102 1.27820 1.29486 1.29543 1.32580 1.33677 1.35290 1.36758 1.38359 1.41021 1.41304 1.42673 1.43766 1.46175 1.46851 1.48511 1.51689 1.55557 1.56296 1.58210 1.60374 1.62697 1.64818 1.69528 1.70778 1.72230 1.74011 1.78019 1.78448 1.80022 1.82335 1.83646 2.00204 2.01181 2.02966 2.03206 2.05117 2.18243 2.19690 2.24369 2.27221 2.29552 2.30755 2.35316 2.38798 2.42683 2.46410 2.47928 2.49044 2.50635 2.59606 2.62717 2.65041 2.67839 2.69575 2.72794 2.74805 2.78791 2.79435 2.84680 3.05388 3.06129 3.06967 3.09828 3.10059 3.11278 3.12305 3.12599 3.13638 3.15449 3.16837 3.17053 3.21124 3.22894 3.28918 3.29819 3.31179 3.32208 3.33107 3.34691 3.37496 3.65966 3.67006 3.68730 3.70025 3.73719 3.75304 3.76424 3.87386 3.89349 3.90459 3.91876 3.93185 3.93990 3.95074 4.96621 4.98486 5.00559 5.01133 5.01956 5.03028 5.06163 5.34118 5.37706 5.38764 5.40355 5.42087 5.43701 5.50162 5.61844 5.63234 5.64202 5.66387 5.67430 5.69658 5.71125 49.86992 49.87462 49.88989 49.90823 49.92430 49.94206 49.96211 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 -0.763624 0.397268 0.302293 0.275452 -0.591867 0.279304 -0.680599 0.348215 0.369530 0.296904 -0.681700 0.383013 -0.642456 0.362072 0.325834 -0.705404 0.368441 0.299349 -0.646242 0.365850 0.338367 -0.00000 0.9934 0.8554 0.8311 1.5522 -44.1957 -41.8391 -45.2037 4.9435 6.9470 7.1587 -0.4496 1.9071 -1.4575 4.9435 6.9470 7.1587 -44.6837 20.5761 11.5916 13.2669 7.7620 17.2750 21.8133 -12.4862 -8.4556 -9.1803 -685.9385 -378.1233 -390.2405 11.0695 37.8144 35.9350 69.5161 39.8219 27.0186 -227.6416 -195.6838 -144.9750 -6.4352 17.7518 12.2525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3239479 RMSD=1.996e-09 PG=C01 [X(H14O7)] 0 -0.8933156131 1.8015376982 -0.7084164713 0 -0.1346884077 1.8123467967 -0.0560276674 0 -1.0842443387 2.7140208855 -0.9441178332 0 3.4890528086 0.5512088581 -1.345231932 0 -2.4540155996 -0.0511739772 0.6350848319 0 -2.3851308647 -0.8251914356 0.0604565628 0 -0.5825543289 -2.2216158365 -0.1977633119 0 -0.282018153 -1.9193199154 0.6810930055 0 -2.0879562629 0.6883812592 0.1077331219 0 -0.3686709266 -3.1573341264 -0.2578608194 0 2.7723006109 0.2366056898 -0.788307676 0 2.0278672891 -0.0096849677 -1.3867815319 0 0.4511304084 -0.3365246179 -2.0730901039 0 0.0802823943 -1.0605278718 -1.5377998118 0 -0.0919060871 0.4381175709 -1.8475529745 0 -0.3496223845 -0.7077678364 2.1421848574 0 -1.2224163633 -0.4015937299 1.7837373888 0 -0.4741777243 -0.9099720049 3.0741624086 0 1.0980666923 1.4877971217 1.0007607588 0 1.8395738104 1.1263688627 0.4712808089 0 0.7883828488 0.7498634734 1.5531566289 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:-.8933,1.8015,-.7084;-.1347,1.8123,-.056;-1.0842,2.714,-.9441;3.4891,.5512,-1.3452;-2.454,-.0512,.6351;-2.3851,-.8252,.0605;-.5826,-2.2216,-.1978;-.282,-1.9193,.6811;-2.088,.6884,.1077;-.3687,-3.1573,-.2579;2.7723,.2366,-.7883;2.0279,-.0097,-1.3868;.4511,-.3365,-2.0731;.0803,-1.0605,-1.5378;-.0919,.4381,-1.8476;-.3496,-.7078,2.1422;-1.2224,-.4016,1.7837;-.4742,-.91,3.0742;1.0981,1.4878,1.0008;1.8396,1.1264,.4713;.7884,.7499,1.5532; 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/ CONF4 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 35 395.5648453529 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) -0.0186952747 0.000000 1.000621 0.000000 0.961579 1.582206 0.000000 4.601522 4.047717 5.074810 0.000000 2.770076 3.054443 3.466476 6.293217 0.000000 3.117112 3.469102 3.902243 6.194875 0.966460 0.000000 4.067321 4.061222 5.016896 5.057986 2.984430 2.294768 0.000000 4.018607 3.806624 4.975211 4.942720 2.865250 2.450590 0.976777 0.000000 1.825482 2.259507 2.493400 5.764803 0.979306 1.543195 3.290539 3.223393 0.000000 5.006862 4.979278 5.954478 5.460559 3.846329 3.099407 0.961731 1.556220 4.228372 0.000000 3.986494 3.386706 4.586371 0.960663 5.424320 5.333565 4.200791 4.016966 4.962770 4.654665 0.000000 3.503429 3.125276 4.159298 1.565692 4.917005 4.715305 3.622251 3.641206 4.434058 4.114068 0.986413 0.000000 2.870745 3.004891 3.596913 3.247587 3.981898 3.582624 2.852880 3.260103 3.500483 3.453129 2.714217 1.750412 0.000000 3.134835 3.239640 3.994471 3.775512 3.487533 2.947553 1.892928 2.406714 3.235386 2.497278 3.080788 2.218144 0.973779 0.000000 1.949052 2.258296 2.642095 3.617787 3.461569 3.239650 3.168079 3.462326 2.805351 3.940938 3.060439 2.215012 0.972536 1.539979 0.000000 3.836423 3.351017 4.666216 5.336902 2.670381 2.913876 2.796668 1.899268 3.018283 3.429425 4.384750 4.312004 4.306689 3.721766 4.159024 0.000000 3.342593 3.077242 4.143349 5.735523 1.720184 2.121565 2.765547 2.098491 2.178576 3.534276 4.793796 4.557425 4.204772 3.628199 3.894796 0.991966 0.000000 4.672886 4.162255 5.445373 6.113370 3.256746 3.569503 3.526706 2.604321 3.736137 4.020466 5.174257 5.193339 5.261107 4.647611 5.117300 0.961760 1.575914 0.000000 2.642976 1.655844 3.169962 3.478174 3.888372 4.285645 4.245078 3.689887 3.404013 5.031172 2.751237 2.967716 3.632525 3.738199 3.260484 2.866907 3.093136 3.538396 0.000000 3.052249 2.155535 3.615620 2.520180 4.455149 4.671776 4.186087 3.717714 3.968563 4.874229 1.802282 2.185971 3.246792 3.451670 3.095367 3.308860 3.665105 4.034244 0.980210 0.000000 3.008129 2.137851 3.687957 3.966578 3.463765 3.844495 3.711452 3.005128 3.219683 4.459232 3.111562 3.279706 3.800479 3.651429 3.526602 1.940799 2.328591 2.581196 0.972415 1.554739 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:-.0985,-1.5354,-1.4571;-.4452,-1.6604,-.5269;-.3171,-2.3281,-1.9556;-3.6969,.478,.5853;2.3739,-.5058,-.7495;2.288,.4201,-1.0128;1.0732,2.0651,.0283;1.1268,1.5254,.8407;1.607,-.9571,-1.1586;1.1459,2.9847,.3005;-2.7489,.4742,.7405;-2.3195,.8011,-.0852;-1.2058,1.1126,-1.3992;-.436,1.546,-.9895;-.8789,.2378,-1.6707;1.4809,-.1117,1.7361;1.9615,-.3985,.9171;2.0667,-.2634,2.4836;-.9077,-1.5452,1.0589;-1.6621,-.9202,1.091;-.1774,-1.096,1.5177; 1.3685454 0.9832238 0.9333107 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= 1.98D-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 -535.329560549966 -535.345994891489 -0.016434341523 -535.346109582643 -0.000114691154 -535.346172795255 -0.000063212611 -535.346184859733 -0.000012064478 -535.346185168090 -0.000000308357 -535.346185204290 -0.000000036201 -535.346185210963 -0.000000006673 -535.346185210996 -0.000000000033 -535.346185211 9 5.335477983391e+02 -2.057560717803e+03 5.931205841750e+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. PT535.300S Mon Apr 24 11:18:05 2023 -19.14699 -19.14444 -19.13439 -19.12839 -19.11555 -19.11101 -19.11074 -1.04140 -1.02940 -1.02455 -1.01300 -1.00723 -0.99770 -0.98903 -0.57048 -0.55211 -0.54665 -0.53460 -0.53352 -0.52169 -0.51836 -0.44401 -0.43277 -0.41063 -0.41001 -0.38799 -0.38578 -0.36260 -0.34697 -0.33817 -0.33408 -0.32559 -0.31782 -0.30907 -0.30772 -0.00641 0.02549 0.03314 0.04169 0.06827 0.09009 0.09437 0.10904 0.11461 0.11909 0.13002 0.14671 0.14869 0.15648 0.15886 0.17166 0.17457 0.18393 0.19279 0.20021 0.20407 0.21118 0.22346 0.23509 0.23674 0.24552 0.24932 0.25231 0.25618 0.26043 0.26938 0.27914 0.28292 0.28757 0.29990 0.31314 0.34746 0.36059 0.37706 0.42307 0.42661 0.45512 0.45819 0.47773 0.48592 0.49712 0.50158 0.51167 0.52198 0.52919 0.54144 0.55144 0.56277 0.56920 0.58551 0.59422 0.60514 0.62414 0.64188 0.65443 0.66343 0.67790 0.68754 0.70778 0.72386 0.73569 0.76521 0.78211 0.78520 0.80584 0.80820 0.81741 0.82702 0.83982 0.84391 0.85409 0.86449 0.87745 0.88153 0.88825 0.89721 0.90489 0.92018 0.93219 0.93984 0.95349 0.96341 0.97508 0.98349 0.98570 0.99266 1.00871 1.01975 1.02891 1.03410 1.04982 1.05634 1.07251 1.08778 1.09081 1.09783 1.10730 1.11704 1.12389 1.13428 1.15793 1.16178 1.17388 1.18766 1.20092 1.21086 1.21807 1.23213 1.25141 1.26120 1.27300 1.27715 1.31277 1.32946 1.34089 1.34786 1.36725 1.38042 1.39735 1.40247 1.42767 1.43892 1.45629 1.46143 1.47503 1.49199 1.51376 1.51493 1.52526 1.54260 1.56189 1.57155 1.61273 1.63588 1.66242 1.66395 1.69540 1.70772 1.73443 1.75503 1.78007 1.79610 1.82638 1.88164 1.90430 1.95436 2.00957 2.05737 2.07584 2.08261 2.15242 2.15443 2.18215 2.24740 2.27549 2.29641 2.65739 2.68003 2.70933 2.72915 2.73057 2.73877 2.76679 2.82920 2.84560 2.85692 2.88957 2.89614 2.95362 3.02726 3.07934 3.11243 3.13830 3.14374 3.15863 3.18397 3.19909 3.22625 3.24098 3.26060 3.28697 3.30965 3.32481 3.35787 3.36576 3.38017 3.38651 3.40502 3.40974 3.42056 3.42478 3.44045 3.45125 3.46544 3.46945 3.48154 3.49640 3.49990 3.51292 3.52311 3.53378 3.54623 3.56103 3.58345 3.59974 3.76538 3.77375 3.79853 3.81169 3.82286 3.85467 3.95074 4.00505 4.02744 4.05091 4.06991 4.09392 4.13329 4.14481 4.15817 4.16699 4.19503 4.19728 4.24387 4.27904 4.29103 4.30037 4.32810 4.33353 4.37040 4.37355 4.37836 4.41517 4.60389 4.62761 4.64425 4.64986 4.65568 4.70719 4.72202 4.81869 4.82648 4.84205 4.85172 4.85902 4.87139 4.88487 5.03579 5.05578 5.07804 5.08064 5.09193 5.11056 5.12873 5.13608 5.14973 5.17509 5.18055 5.19031 5.22173 5.23035 5.25758 5.26346 5.27633 5.29140 5.30182 5.31654 5.32871 5.33330 5.34464 5.35489 5.36367 5.37026 5.38979 5.40612 5.41928 5.43299 5.45760 5.47247 5.48651 5.50510 5.51526 5.53797 5.54316 5.56432 5.56708 5.59304 5.60257 5.60645 5.62224 5.63558 5.66023 5.67121 5.73979 5.75364 5.75679 5.76320 5.77742 5.79744 5.80430 5.82348 5.84939 5.88463 6.91592 6.92623 6.95227 6.95994 6.98747 7.00226 7.01043 7.01962 7.03827 7.04740 7.07431 7.08630 7.11019 7.16228 14.33413 14.34789 14.35445 14.35863 14.37583 14.38427 14.38988 14.39908 14.40321 14.41433 14.41981 14.42712 14.43114 14.43749 14.44648 14.46492 14.46653 14.48085 14.48479 14.50881 14.52071 14.65393 14.66791 14.67376 14.68137 14.69643 14.70365 14.71389 15.02911 15.03452 15.05470 15.06932 15.07929 15.08504 15.09764 49.97667 49.99707 50.00840 50.02193 50.05556 50.06493 50.07434 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 -0.733898 0.466121 0.259787 0.229587 -0.596506 0.245701 -0.613816 0.346929 0.367877 0.258479 -0.683843 0.433913 -0.662308 0.362231 0.311073 -0.692914 0.423565 0.251749 -0.679358 0.377289 0.328340 -0.00000 0.9900 0.7980 0.8042 1.5046 -43.8584 -41.5547 -44.7616 4.6646 6.5720 6.8047 -0.4669 1.8369 -1.3700 4.6646 6.5720 6.8047 -42.3904 19.6783 11.4674 12.7650 7.1028 16.6628 20.6181 -12.0951 -8.5199 -8.7551 -682.2684 -376.9455 -388.4913 8.8587 34.3501 35.7725 66.0585 40.0818 26.7159 -226.0274 -194.3285 -143.8522 -6.6205 16.6643 11.2177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3461852 RMSD=9.089e-09 Dipole=-0.1170027,-0.4786539,0.3280172 Quadrupole=-4.8601067,5.7776012,-0.9174945,-0.0484576,-1.6804053,-5.5910842 PG=C01 [X(H14O7)] 0 -0.8933156131 1.8015376982 -0.7084164713 0 -0.1346884077 1.8123467967 -0.0560276674 0 -1.0842443387 2.7140208855 -0.9441178332 0 3.4890528086 0.5512088581 -1.345231932 0 -2.4540155996 -0.0511739772 0.6350848319 0 -2.3851308647 -0.8251914356 0.0604565628 0 -0.5825543289 -2.2216158365 -0.1977633119 0 -0.282018153 -1.9193199154 0.6810930055 0 -2.0879562629 0.6883812592 0.1077331219 0 -0.3686709266 -3.1573341264 -0.2578608194 0 2.7723006109 0.2366056898 -0.788307676 0 2.0278672891 -0.0096849677 -1.3867815319 0 0.4511304084 -0.3365246179 -2.0730901039 0 0.0802823943 -1.0605278718 -1.5377998118 0 -0.0919060871 0.4381175709 -1.8475529745 0 -0.3496223845 -0.7077678364 2.1421848574 0 -1.2224163633 -0.4015937299 1.7837373888 0 -0.4741777243 -0.9099720049 3.0741624086 0 1.0980666923 1.4877971217 1.0007607588 0 1.8395738104 1.1263688627 0.4712808089 0 0.7883828488 0.7498634734 1.5531566289