Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF64 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:-.936,.8785,-1.8001;-1.2933,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0688;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7386,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071392/Gau-31367.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071392/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF64/ #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/ CONF64 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 R22 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9582 1.0015 1.667 1.5979 0.9666 2.0241 0.9715 1.6056 0.9811 1.8988 1.0031 0.9588 1.797 0.9615 1.8713 0.9578 0.9892 1.8236 0.9741 0.9577 0.9747 0.9628 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 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 2 2 3 11 6 6 8 5 3 3 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 9 9 20 11 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 20 3 15 15 13 8 9 9 16 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 20 21 21 19 107.301 121.3954 107.6924 153.7293 107.4031 104.2592 103.1233 163.4724 101.2832 116.2118 105.4246 164.5695 103.4636 99.8424 102.3569 126.3796 103.8831 79.3325 107.2221 125.3566 111.3144 103.3898 116.6355 106.6578 163.614 104.9651 102.4411 104.4135 164.3414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 1 5 1 1 5 1 3 8 15 3 8 15 7 7 13 7 7 13 9 13 5 9 13 5 -1 -1 -1 -2 -2 -2 172.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9349 172.9952 184.6485 187.785 182.592 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 15 15 2 2 2 3 3 3 13 13 11 11 11 8 9 6 6 9 9 6 8 5 5 5 5 4 12 4 14 15 6 18 9 21 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 11 11 13 13 13 16 16 19 19 7 7 7 7 13 13 13 13 13 13 11 11 13 13 13 6 6 7 7 7 7 9 9 16 16 19 19 20 20 17 17 17 17 17 20 20 8 10 8 10 4 14 17 4 14 17 12 20 14 15 17 16 16 3 10 3 10 19 19 17 18 20 21 19 19 16 16 16 13 13 11 11 -168.4567 -55.9952 58.5341 170.9956 124.2105 -12.517 -153.6802 -110.7831 112.4894 -28.6737 51.5772 -53.7821 -162.9802 72.9016 -36.6376 57.4791 -51.4962 -74.6428 165.8552 33.7147 -85.7873 62.7367 -49.3572 -17.0276 -133.7095 -72.884 35.9496 36.8506 -69.4048 20.3615 147.6915 -80.5092 71.0388 -165.4395 48.3096 -59.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.5775678710 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= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00202 0.00231 0.00498 0.00630 0.00709 0.00796 0.01076 0.01209 0.01399 0.01746 0.02120 0.02298 0.02394 0.03470 0.03757 0.04232 0.04540 0.04898 0.05259 0.05581 0.05720 0.05995 0.06837 0.07433 0.07692 0.08091 0.08748 0.09208 0.09362 0.09949 0.10216 0.10943 0.11156 0.12075 0.12621 0.12965 0.13484 0.14376 0.16064 0.18712 0.19878 0.22096 0.44835 0.46318 0.48439 0.49213 0.50853 0.51232 0.52531 0.53285 0.54618 0.55350 0.55829 0.55920 0.56088 0.56536 -2.30084826e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.81710 1.88327 3.28901 3.14343 1.83210 3.84869 1.83710 3.13551 1.85796 3.64809 1.88707 1.81620 3.42996 1.82807 3.58781 1.81719 1.86442 3.50480 1.84714 1.81708 1.84553 1.83120 1.87430 2.16261 1.90497 2.60581 1.92148 1.81897 1.80540 2.82749 1.77524 2.18149 1.86206 2.84207 1.79174 1.75463 1.80081 2.23974 1.82610 1.34396 1.86253 2.17434 1.96180 1.83053 2.12161 1.86739 2.76536 1.82063 1.76932 1.82442 2.79367 2.93603 2.97455 2.99398 3.27660 3.26855 3.22100 -2.75554 -0.69337 1.11464 -3.10638 2.01931 -0.41144 -2.87733 -1.99498 1.85746 -0.60843 0.84059 -1.01341 -2.83395 1.25326 -0.66871 1.09298 -0.83330 -1.35796 2.64953 0.54132 -1.73437 1.14723 -0.86247 -0.44839 -2.56384 -1.36555 0.52620 0.85735 -0.98941 0.42201 2.65383 -1.33506 1.23989 -2.76822 0.77261 -1.07824 0.00000 0.00002 0.00004 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00094 -0.00021 -0.00001 0.00048 -0.00005 0.00023 0.00005 0.00041 -0.00006 -0.00001 -0.00059 0.00000 0.00035 0.00000 0.00008 0.00013 -0.00000 -0.00001 0.00000 0.00000 0.00008 0.00009 0.00024 -0.00005 0.00030 0.00017 0.00006 0.00008 0.00015 -0.00019 0.00005 -0.00004 -0.00002 0.00016 -0.00008 0.00015 0.00006 -0.00046 -0.00016 0.00028 0.00012 -0.00035 -0.00018 0.00004 0.00023 -0.00033 -0.00019 -0.00007 0.00016 -0.00001 -0.00045 0.00013 -0.00015 0.00002 -0.00046 0.00026 0.00035 -0.00021 -0.00012 0.00003 -0.00016 -0.00034 0.00039 0.00020 0.00002 0.00093 0.00097 -0.00125 -0.00119 -0.00121 -0.00001 -0.00028 0.00024 0.00038 0.00048 0.00062 0.00002 -0.00039 0.00036 0.00073 0.00012 -0.00012 0.00031 0.00030 0.00006 -0.00001 0.00019 -0.00010 -0.00052 -0.00034 0.00000 -0.00001 -0.00000 0.00101 -0.00013 -0.00001 -0.00041 0.00004 -0.00043 0.00000 -0.00097 0.00005 -0.00000 -0.00011 -0.00002 -0.00091 0.00000 -0.00008 -0.00070 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00014 -0.00001 0.00018 0.00004 0.00016 -0.00005 0.00017 0.00036 0.00005 -0.00002 0.00005 0.00033 0.00037 -0.00008 0.00006 0.00032 0.00010 -0.00031 -0.00004 0.00004 -0.00007 0.00001 0.00008 0.00021 -0.00021 0.00008 0.00005 -0.00023 0.00002 -0.00000 0.00027 0.00026 0.00050 -0.00026 0.00017 -0.00014 0.00029 -0.00041 -0.00031 -0.00013 -0.00042 -0.00032 -0.00014 0.00085 0.00034 0.00003 -0.00012 -0.00013 0.00001 -0.00027 -0.00021 -0.00071 -0.00006 -0.00056 0.00012 -0.00016 0.00013 0.00012 0.00023 0.00031 -0.00035 -0.00059 -0.00000 0.00005 -0.00019 -0.00001 -0.00005 -0.00017 -0.00004 -0.00001 0.00001 0.00006 -0.00034 -0.00002 0.00007 -0.00001 -0.00020 0.00005 -0.00056 -0.00001 -0.00001 -0.00070 -0.00002 -0.00056 0.00000 -0.00000 -0.00056 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00014 0.00010 -0.00007 0.00048 0.00021 0.00021 0.00003 0.00032 0.00017 0.00010 -0.00006 0.00003 0.00050 0.00029 0.00007 0.00011 -0.00014 -0.00007 -0.00002 0.00008 -0.00030 -0.00025 0.00005 0.00030 -0.00013 -0.00040 0.00001 0.00021 -0.00023 -0.00043 0.00013 0.00011 0.00028 0.00004 0.00000 0.00053 -0.00035 0.00017 -0.00038 -0.00047 -0.00047 -0.00003 -0.00012 -0.00012 0.00178 0.00132 -0.00122 -0.00131 -0.00134 -0.00000 -0.00054 0.00003 -0.00034 0.00042 0.00006 0.00014 -0.00055 0.00049 0.00086 0.00035 0.00019 -0.00004 -0.00030 0.00006 0.00004 0.00000 -0.00011 -0.00057 -0.00051 -0.00004 1.81709 1.88328 3.28907 3.14309 1.83208 3.84876 1.83709 3.13530 1.85801 3.64753 1.88706 1.81619 3.42926 1.82805 3.58725 1.81719 1.86442 3.50424 1.84716 1.81707 1.84554 1.83119 1.87435 2.16275 1.90507 2.60574 1.92196 1.81918 1.80562 2.82752 1.77557 2.18166 1.86217 2.84202 1.79177 1.75513 1.80110 2.23981 1.82622 1.34382 1.86246 2.17432 1.96188 1.83023 2.12136 1.86744 2.76566 1.82050 1.76892 1.82443 2.79388 2.93579 2.97413 2.99411 3.27671 3.26883 3.22104 -2.75554 -0.69285 1.11429 -3.10621 2.01893 -0.41192 -2.87781 -1.99501 1.85733 -0.60856 0.84237 -1.01210 -2.83517 1.25195 -0.67005 1.09298 -0.83384 -1.35793 2.64920 0.54175 -1.73431 1.14737 -0.86302 -0.44790 -2.56298 -1.36519 0.52639 0.85731 -0.98971 0.42207 2.65387 -1.33506 1.23978 -2.76879 0.77210 -1.07827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.000977 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.319076e-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 R22 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9616 0.9966 1.7405 1.6634 0.9695 2.0366 0.9722 1.6592 0.9832 1.9305 0.9986 0.9611 1.8151 0.9674 1.8986 0.9616 0.9866 1.8547 0.9775 0.9616 0.9766 0.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 8 5 3 3 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 9 9 20 11 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 20 3 15 15 13 8 9 9 16 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 20 21 21 19 107.3894 123.9084 109.1469 149.3019 110.0928 104.2194 103.4421 162.0032 101.7138 124.9901 106.6884 162.8389 102.6592 100.533 103.1789 128.3277 104.628 77.0032 106.7149 124.5806 112.4029 104.8817 121.5594 106.9938 158.4435 104.3142 101.3745 104.5315 160.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 1 5 1 1 5 3 8 15 3 8 7 7 13 7 7 9 13 5 9 13 -1 -1 -1 -2 -2 168.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4294 171.5424 187.7353 187.2742 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 15 15 2 2 2 3 3 3 13 13 11 11 11 8 9 6 6 9 9 6 8 5 5 5 5 4 12 4 14 15 6 18 9 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 11 11 13 13 13 16 16 19 7 7 7 7 13 13 13 13 13 13 11 11 13 13 13 6 6 7 7 7 7 9 9 16 16 19 19 20 20 17 17 17 17 17 20 8 10 8 10 4 14 17 4 14 17 12 20 14 15 17 16 16 3 10 3 10 19 19 17 18 20 21 19 19 16 16 16 13 13 11 -157.8808 -39.7273 63.864 -177.9825 115.6977 -23.5739 -164.8591 -114.3038 106.4246 -34.8606 48.1625 -58.0643 -162.3735 71.8066 -38.314 62.6232 -47.7446 -77.8055 151.807 31.0156 -99.3719 65.7312 -49.4161 -25.6906 -146.8972 -78.2401 30.1491 49.1226 -56.689 24.1793 152.0533 -76.4932 71.0405 -158.6073 44.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185874187 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:-.936,.8785,-1.8001;-1.2932,1.207,-2.6262;-1.6952,.4746,-1.2869;2.3598,.1964,-.4488;-1.1667,-.2344,1.7669;-.4919,-.9194,1.628;-2.7337,-.2432,-.3073;-2.1927,-.3141,.5344;-.6914,.6089,1.6069;-3.5112,.2646,-.0687;2.6427,.5903,.3874;2.5595,-.1332,1.0151;1.0782,-.8364,-1.6269;1.2809,-1.2353,-2.4738;.329,-.2069,-1.7715;.8961,-1.9842,.8895;.8916,-1.7385,-.0531;.7749,-2.9334,.9265;.2273,1.967,.8716;1.1376,1.6323,.7755;-.1166,1.9874,-.0275; 0.000000 0.958201 0.000000 1.001475 1.578563 0.000000 3.626684 4.371151 4.150000 0.000000 3.743661 4.625298 3.179261 4.186950 0.000000 3.896294 4.823087 3.447839 3.700036 0.971457 0.000000 2.591983 3.091180 1.597889 5.114356 2.599636 3.037798 0.000000 2.907156 3.621136 2.046156 4.685324 1.605638 2.110653 1.003130 0.000000 3.426390 4.317377 3.065937 3.702134 0.981147 1.541400 2.926003 2.063029 0.000000 3.163282 3.514024 2.196793 5.883659 3.019194 3.660156 0.958789 1.561141 3.298159 0.000000 4.204116 4.995375 4.651222 0.966646 4.134520 3.693790 5.484784 4.921427 3.550175 6.179369 0.000000 4.600740 5.468009 4.875556 1.513795 3.802578 3.210130 5.456999 4.779862 3.386628 6.179518 0.961455 0.000000 2.650927 3.285981 3.086394 2.024086 4.113335 3.614767 4.077210 3.955104 3.959536 4.970163 2.922379 3.109486 0.000000 3.136259 3.551622 3.631698 2.704450 4.997523 4.479620 4.668458 4.686526 4.893144 5.567563 3.656944 3.875762 0.957793 0.000000 1.666983 2.315423 2.190089 2.456875 3.841607 3.569058 3.394870 3.418727 3.622222 4.227138 3.263354 3.570129 0.989187 1.567446 0.000000 4.334182 5.228528 4.182951 2.947601 2.843607 1.898827 4.199859 3.529274 3.123868 5.039780 3.151261 2.491711 2.771865 3.467114 3.249872 0.000000 3.638781 4.480060 3.621014 2.460905 3.132264 2.326190 3.929826 3.447773 3.282069 4.837097 2.946807 2.549496 1.823645 2.502902 2.369719 0.974130 0.000000 4.989155 5.834568 4.755508 3.768136 3.429334 2.480551 4.590189 3.977579 3.893691 5.439518 4.024367 3.321689 3.318054 3.834253 3.861620 0.957668 1.549482 0.000000 3.110586 3.889008 3.253078 3.070160 2.755220 3.069373 3.878479 3.342712 1.797044 4.214167 2.822039 3.141768 3.850375 4.749308 3.423743 4.007422 3.876539 4.931241 0.000000 3.391427 4.202644 3.690393 2.248214 3.126844 3.145362 4.435918 3.864931 2.254749 4.918871 1.871271 2.279492 3.445229 4.336063 3.244063 3.626289 3.479896 4.582563 0.974652 0.000000 2.245662 2.957531 2.523215 3.085057 3.042805 3.366109 3.450050 3.150006 2.214006 3.806962 3.120534 3.570070 3.458205 4.280499 2.838108 4.199930 3.859990 5.091048 0.962793 1.531040 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2183,1.8218,.1647;-1.7013,2.6493,.1739;-1.861,1.1048,-.1106;2.2638,.8105,.2386;-.92,-1.9086,.2654;-.1842,-1.8967,-.3688;-2.6895,-.1883,-.5518;-2.0557,-.9234,-.2981;-.5738,-1.4259,1.0463;-3.4937,-.3641,-.0603;2.5844,.1896,.9065;2.6607,-.6386,.424;1.0008,1.4091,-1.2255;1.1586,2.1078,-1.8613;.1677,1.6352,-.7425;1.2374,-1.3393,-1.4974;1.1001,-.378,-1.5751;1.2403,-1.6891,-2.3889;.0831,-.1782,2.1603;1.0122,-.063,1.8894;-.3562,.6229,1.8566; 1.3476391 0.9785359 0.9332609 -19.15080 -19.14460 -19.14108 -19.12730 -19.12618 -19.11135 -19.10770 -1.04852 -1.03529 -1.02975 -1.02041 -1.01580 -1.00446 -0.99058 -0.57472 -0.56246 -0.55752 -0.53780 -0.53467 -0.52382 -0.51968 -0.45116 -0.43609 -0.41797 -0.40366 -0.39819 -0.38946 -0.36966 -0.35148 -0.34244 -0.33623 -0.32786 -0.32141 -0.31102 -0.30120 -0.01206 0.02075 0.03182 0.05042 0.05537 0.08462 0.09819 0.10456 0.11247 0.11931 0.13858 0.14069 0.14592 0.15280 0.15588 0.16812 0.18053 0.18216 0.19668 0.20269 0.20715 0.21427 0.22601 0.23498 0.23692 0.24031 0.24791 0.25380 0.25926 0.26838 0.27650 0.28435 0.28912 0.30585 0.31215 0.32779 0.35515 0.38172 0.40815 0.42297 0.44277 0.47718 0.49821 0.50012 0.51335 0.51829 0.53795 0.54980 0.55583 0.55980 0.57724 0.59896 0.61391 0.62964 0.64924 0.65858 0.88791 0.91153 0.93829 0.96081 0.97230 0.97338 0.98682 0.99332 1.01269 1.01695 1.03038 1.03573 1.04631 1.05234 1.06479 1.06996 1.07326 1.08474 1.09287 1.10638 1.12057 1.19610 1.23007 1.23678 1.26049 1.28578 1.28998 1.29940 1.30906 1.33079 1.35611 1.37659 1.38903 1.39937 1.41348 1.42680 1.44004 1.45239 1.50339 1.50999 1.53261 1.55695 1.58369 1.59246 1.60528 1.63226 1.66382 1.67226 1.69561 1.70123 1.72024 1.74110 1.74657 1.77682 1.81883 1.84707 2.01208 2.01588 2.02597 2.03977 2.04747 2.10969 2.17577 2.23836 2.29596 2.30117 2.31715 2.32777 2.37940 2.43880 2.45926 2.49237 2.50383 2.56425 2.57969 2.63442 2.65025 2.67402 2.71662 2.71956 2.75777 2.77385 2.79934 2.82438 3.05804 3.08142 3.08985 3.10152 3.11316 3.12089 3.13118 3.13677 3.14496 3.15355 3.17455 3.18052 3.19851 3.21220 3.28550 3.29879 3.31158 3.32484 3.35170 3.35502 3.36863 3.63964 3.68567 3.70461 3.70954 3.71737 3.73962 3.77639 3.88207 3.89076 3.90376 3.91184 3.92075 3.92673 3.94673 4.96316 4.98563 4.98795 4.99234 5.01676 5.02969 5.05753 5.34962 5.37002 5.37701 5.42090 5.44735 5.46203 5.47929 5.63985 5.66339 5.66997 5.67049 5.69259 5.70236 5.71352 49.86869 49.87689 49.90054 49.91054 49.92248 49.93985 49.96723 1-A. -1.2428 3.4416 -4.0364 5.4481 -45.3634 -41.2728 -48.5119 -5.6738 -9.2961 0.5917 -0.3140 3.7765 -3.4625 -5.6738 -9.2961 0.5917 -48.5636 41.5658 -44.2561 1.2628 2.4212 -0.0994 10.6011 0.4553 -16.5990 -5.1808 -755.4466 -444.4602 -444.8199 -22.4440 -75.7058 -49.9811 -2.1222 -44.6707 21.2025 -189.7190 -228.6565 -116.8269 -12.1810 -14.6204 -5.4150 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; 0.000000 0.961571 0.000000 0.996584 1.578161 0.000000 3.670211 4.392482 4.235476 0.000000 3.718824 4.603311 3.225650 4.188769 0.000000 3.905227 4.848548 3.531908 3.689533 0.972151 0.000000 2.641543 3.184236 1.663432 5.193143 2.644161 3.102662 0.000000 2.934437 3.668808 2.106819 4.775731 1.659238 2.192359 0.998597 0.000000 3.371120 4.235198 3.085712 3.716004 0.983190 1.543146 2.970679 2.116172 0.000000 3.332683 3.713805 2.350365 6.069417 3.129160 3.754849 0.961091 1.572292 3.467463 0.000000 4.194200 4.956795 4.680881 0.969506 4.051671 3.587625 5.497608 4.937621 3.490978 6.312803 0.000000 4.516824 5.373552 4.826372 1.512224 3.644062 3.019957 5.368159 4.702446 3.271345 6.186994 0.967372 0.000000 2.718353 3.386222 3.173980 2.036640 4.139786 3.653445 4.144982 4.043165 3.983322 5.092061 2.912649 3.043642 0.000000 3.215696 3.688307 3.705665 2.738928 5.019442 4.517146 4.715608 4.756713 4.914827 5.651843 3.680126 3.843228 0.961616 0.000000 1.740467 2.412699 2.271612 2.477137 3.862780 3.602490 3.465560 3.500146 3.636812 4.373780 3.254567 3.491616 0.986611 1.563279 0.000000 4.376925 5.307865 4.304415 2.843080 2.870831 1.930487 4.305014 3.652589 3.130529 5.151910 2.953892 2.203975 2.786995 3.494455 3.265906 0.000000 3.727133 4.608536 3.765790 2.426659 3.181065 2.377282 4.035188 3.575814 3.332656 4.957440 2.850482 2.367211 1.854661 2.527637 2.409964 0.977465 0.000000 5.144008 6.051035 5.004595 3.623542 3.528775 2.567965 4.834137 4.220627 3.951345 5.656175 3.768303 2.964167 3.373095 3.902816 3.949684 0.961555 1.558662 0.000000 2.954819 3.647783 3.182549 3.093132 2.769706 3.082093 3.892879 3.375813 1.815055 4.416816 2.836292 3.142983 3.824908 4.723719 3.374914 3.984469 3.904292 4.935388 0.000000 3.302345 4.035559 3.682409 2.284192 3.137405 3.156680 4.483920 3.928938 2.263781 5.128384 1.898585 2.319033 3.453044 4.351702 3.231839 3.595314 3.517979 4.550898 0.976610 0.000000 2.043071 2.685029 2.406184 3.080169 3.030922 3.339768 3.436015 3.151058 2.219729 4.005800 3.122840 3.521937 3.366505 4.186560 2.728064 4.124078 3.824089 5.060857 0.969027 1.538729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,1.7756,.0581;-1.7683,2.6032,.1431;-1.9421,1.0749,-.2098;2.2677,.8709,.2089;-.8649,-1.9031,.4036;-.0946,-1.9352,-.1886;-2.7098,-.3322,-.6547;-2.0862,-1.0252,-.2969;-.5725,-1.3331,1.1494;-3.5943,-.5882,-.3793;2.5282,.2529,.9089;2.5371,-.5977,.4483;1.0167,1.3548,-1.3237;1.1537,1.9986,-2.0248;.1647,1.5898,-.8852;1.4144,-1.4031,-1.2688;1.2286,-.4771,-1.5208;1.6465,-1.8726,-2.0752;-.0254,.0911,2.1327;.924,.1797,1.9219;-.4488,.8236,1.6601; 1.3718916 0.9738264 0.9204891 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= 4.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -4.88965845e-01 1.35402051e+00 -1.58804395e+00 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 0.002772266 0.001375339 0.002857714 -0.001067781 0.001567060 -0.002726045 -0.001328450 -0.000069715 -0.001034205 -0.000961595 -0.002553114 -0.003645420 -0.001400623 -0.000553574 0.000861855 0.002310884 -0.001674548 0.000590877 0.000302020 -0.001060358 -0.000892683 -0.000954782 -0.000125666 0.001102239 0.001260792 0.001572016 0.000807165 -0.003643334 0.000626152 0.000729722 -0.000440648 0.003998225 0.001038181 0.000321367 -0.003756048 0.002574484 0.002464952 0.000619919 0.004956676 0.000733146 -0.001569142 -0.003127385 -0.001096613 0.000699984 -0.001661279 -0.000016713 0.004110345 0.003337790 0.000692968 -0.000030896 -0.003933321 0.000081730 -0.003998573 0.000302201 -0.001932683 0.000095488 0.003092403 0.003287303 0.000359511 -0.000529393 -0.001384205 0.000367597 -0.004701576 0.004956676 0.002115793 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321591925605 -535.321594033662 -0.000002108056 -535.321594010919 0.000000022742 -535.321594073922 -0.000000063003 -535.321594074303 -0.000000000381 -535.321594074401 -0.000000000098 -535.321594074412 -0.000000000010 -535.321594074 7 5.336081630424e+02 -2.054478198644e+03 5.914789016775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT3816.200S Mon Apr 24 12:55:33 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 -0.748637 0.304698 0.424386 0.321911 -0.720678 0.381457 -0.704155 0.430392 0.374620 0.269886 -0.581607 0.276172 -0.737956 0.306761 0.409217 -0.684165 0.373690 0.285951 -0.665612 0.389991 0.293677 -0.00000 -19.15480 -19.14997 -19.14612 -19.12657 -19.11874 -19.10468 -19.10363 -1.04916 -1.03738 -1.03153 -1.01451 -1.01085 -0.99727 -0.98478 -0.57461 -0.56513 -0.56015 -0.53669 -0.52541 -0.51720 -0.51334 -0.45045 -0.43499 -0.41999 -0.40305 -0.39368 -0.38553 -0.36547 -0.35244 -0.34554 -0.33922 -0.32590 -0.31482 -0.30690 -0.29477 -0.01270 0.01871 0.03045 0.04902 0.06048 0.08956 0.10053 0.10452 0.11003 0.11706 0.13515 0.14358 0.14618 0.15359 0.15764 0.17223 0.18350 0.18838 0.19731 0.20192 0.21079 0.21353 0.22903 0.23351 0.24008 0.24297 0.24813 0.25516 0.25892 0.26452 0.27338 0.28088 0.29162 0.29434 0.29861 0.30538 0.35424 0.38351 0.41432 0.42225 0.43874 0.48718 0.49570 0.50285 0.51258 0.52232 0.53815 0.54837 0.55711 0.56176 0.58457 0.59869 0.61461 0.62717 0.64725 0.65554 0.89213 0.91463 0.92641 0.96325 0.96865 0.97090 0.98402 0.99872 1.00660 1.02036 1.02618 1.03541 1.04134 1.04956 1.05422 1.06645 1.06895 1.07936 1.08994 1.10195 1.13508 1.18608 1.24150 1.24594 1.26178 1.27692 1.29138 1.29289 1.31268 1.33384 1.35304 1.37674 1.39010 1.39547 1.40378 1.41677 1.44000 1.46040 1.49141 1.50210 1.53103 1.54528 1.58015 1.58164 1.60015 1.63600 1.64626 1.67233 1.69440 1.69576 1.73787 1.75372 1.75994 1.79117 1.83026 1.84183 2.00715 2.01385 2.02110 2.03121 2.07035 2.15367 2.18003 2.23384 2.27026 2.28796 2.30228 2.31654 2.36188 2.41758 2.45500 2.46453 2.48829 2.49734 2.56698 2.63003 2.64674 2.65679 2.70290 2.72508 2.75290 2.76953 2.80329 2.81951 3.04923 3.07389 3.08011 3.10129 3.11510 3.11540 3.13043 3.13228 3.13633 3.15649 3.16566 3.18161 3.19173 3.21849 3.27776 3.29604 3.30597 3.32513 3.35384 3.35952 3.37361 3.66315 3.67990 3.69030 3.70340 3.70636 3.73902 3.77172 3.88002 3.89184 3.89803 3.90828 3.91322 3.92952 3.94170 4.95942 4.97834 4.98676 4.99731 5.02179 5.03190 5.06592 5.35991 5.37317 5.37861 5.40466 5.44273 5.44969 5.48567 5.62549 5.63226 5.63949 5.64869 5.67316 5.70227 5.70881 49.86147 49.87339 49.89317 49.91019 49.91875 49.93592 49.96406 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 -0.730313 0.307488 0.405319 0.309538 -0.696033 0.369425 -0.695031 0.414060 0.361160 0.275080 -0.581111 0.291621 -0.721942 0.305638 0.395388 -0.686530 0.364988 0.293943 -0.676080 0.377369 0.316024 -0.00000 -4.82195201e-01 1.18361933e+00 -1.88818063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2256 3.0085 -4.7993 5.7953 -43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873 1.1148 4.2107 -5.3255 -6.2770 -8.9174 0.4873 -57.7318 37.0580 -42.1206 1.2844 -2.3641 -10.5700 15.9232 0.1025 -18.2162 -3.0512 -740.5171 -443.0759 -446.7328 -11.1365 -59.0830 -57.6617 9.4841 -44.5110 -1.0642 -180.4517 -221.3354 -113.4694 -0.7181 -21.2126 -11.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3215941 2.173E-9 2.623E-5 -2.2860359,0.2634605,2.0225754,-7.5823951,0.6692249,-4.039017 C01 [X(H14O7)] -0.4674232 -1.1701217 -1.9002694 -0.000011486 0.000039113 -0.000003155 -0.000006094 0.000004404 0.000000791 -0.000002459 -0.000018585 0.000014648 0.000049873 -0.000016534 -0.000018594 -0.000065563 0.000020351 -0.000027180 0.000052063 -0.000019279 0.000002706 -0.000019455 0.000024136 -0.000043824 0.000037059 0.000004477 0.000044767 0.000001100 -0.000028020 -0.000004626 -0.000007303 -0.000015061 0.000014436 -0.000089363 0.000040411 0.000013610 0.000024162 -0.000008407 -0.000005313 -0.000032462 0.000033520 0.000006037 0.000007816 -0.000023750 0.000011396 0.000042464 -0.000045076 0.000017963 -0.000018805 0.000005420 0.000013548 0.000003515 0.000020768 -0.000030587 -0.000003516 -0.000008717 -0.000000393 0.000014541 0.000012050 0.000005003 0.000035548 -0.000017627 -0.000009119 -0.000011634 -0.000003594 -0.000002114 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF64 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; Optimization 7H2O-solo/ CONF64 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/CONF64/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 R22 1 1 1 3 4 4 5 5 5 6 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 13 6 8 9 16 8 10 19 12 20 14 15 17 17 18 20 21 0.9616 0.9966 1.7405 1.6634 0.9695 2.0366 0.9722 1.6592 0.9832 1.9305 0.9986 0.9611 1.8151 0.9674 1.8986 0.9616 0.9866 1.8547 0.9775 0.9616 0.9766 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 8 5 3 3 8 5 4 4 12 4 4 4 14 14 15 6 6 17 13 9 9 20 11 1 1 1 4 5 5 5 6 7 7 7 9 11 11 11 13 13 13 13 13 13 16 16 16 17 19 19 19 20 3 15 15 13 8 9 9 16 8 10 10 19 12 20 20 14 15 17 15 17 17 17 18 18 16 20 21 21 19 107.3894 123.9084 109.1469 149.3019 110.0928 104.2194 103.4421 162.0032 101.7138 124.9901 106.6884 162.8389 102.6592 100.533 103.1789 128.3277 104.628 77.0032 106.7149 124.5806 112.4029 104.8817 121.5594 106.9938 158.4435 104.3142 101.3745 104.5315 160.0654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 1 5 1 1 5 1 3 8 15 3 8 15 7 7 13 7 7 13 9 13 5 9 13 5 -1 -1 -1 -2 -2 -2 168.2219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4294 171.5424 187.7353 187.2742 184.5498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 15 15 2 2 2 3 3 3 13 13 11 11 11 8 9 6 6 9 9 6 8 5 5 5 5 4 12 4 14 15 6 18 9 21 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 11 11 13 13 13 16 16 19 19 7 7 7 7 13 13 13 13 13 13 11 11 13 13 13 6 6 7 7 7 7 9 9 16 16 19 19 20 20 17 17 17 17 17 20 20 8 10 8 10 4 14 17 4 14 17 12 20 14 15 17 16 16 3 10 3 10 19 19 17 18 20 21 19 19 16 16 16 13 13 11 11 -157.8808 -39.7273 63.864 -177.9825 115.6977 -23.5739 -164.8591 -114.3038 106.4246 -34.8606 48.1625 -58.0643 -162.3735 71.8066 -38.314 62.6232 -47.7446 -77.8055 151.807 31.0156 -99.3719 65.7312 -49.4161 -25.6906 -146.8972 -78.2401 30.1491 49.1226 -56.689 24.1793 152.0533 -76.4932 71.0405 -158.6073 44.2674 -61.7784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00060 0.00068 0.00076 0.00099 0.00108 0.00164 0.00259 0.00371 0.00419 0.00473 0.00597 0.00683 0.00817 0.00925 0.00993 0.01093 0.01117 0.01224 0.01383 0.01413 0.01479 0.01775 0.01903 0.01931 0.02025 0.02125 0.02225 0.02464 0.02594 0.02799 0.03049 0.03167 0.03959 0.04901 0.05921 0.06114 0.06798 0.07401 0.08263 0.09514 0.10681 0.13272 0.40880 0.41156 0.44483 0.45198 0.46433 0.47178 0.49151 0.50358 0.50792 0.51823 0.54155 0.54192 0.54201 0.54286 Angle between quadratic step and forces= 62.44 degrees. 1 2 3 0.00205707 0.00000966 0.00000000 0.00001104 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.81710 1.88327 3.28901 3.14343 1.83210 3.84869 1.83710 3.13551 1.85796 3.64809 1.88707 1.81620 3.42996 1.82807 3.58781 1.81719 1.86442 3.50480 1.84714 1.81708 1.84553 1.83120 1.87430 2.16261 1.90497 2.60581 1.92148 1.81897 1.80540 2.82749 1.77524 2.18149 1.86206 2.84207 1.79174 1.75463 1.80081 2.23974 1.82610 1.34396 1.86253 2.17434 1.96180 1.83053 2.12161 1.86739 2.76536 1.82063 1.76932 1.82442 2.79367 2.93603 2.97455 2.99398 3.27660 3.26855 3.22100 -2.75554 -0.69337 1.11464 -3.10638 2.01931 -0.41144 -2.87733 -1.99498 1.85746 -0.60843 0.84059 -1.01341 -2.83395 1.25326 -0.66871 1.09298 -0.83330 -1.35796 2.64953 0.54132 -1.73437 1.14723 -0.86247 -0.44839 -2.56384 -1.36555 0.52620 0.85735 -0.98941 0.42201 2.65383 -1.33506 1.23989 -2.76822 0.77261 -1.07824 0.00000 0.00002 0.00004 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00214 -0.00009 -0.00009 0.00513 0.00013 -0.00167 0.00000 -0.00170 0.00023 -0.00001 0.00040 0.00003 -0.00374 0.00001 -0.00019 -0.00320 0.00019 0.00001 0.00011 0.00002 -0.00004 0.00065 -0.00099 -0.00613 0.00061 -0.00028 0.00048 -0.00062 -0.00039 0.00237 0.00012 -0.00012 0.00018 0.00327 0.00095 0.00314 -0.00035 0.00050 0.00003 -0.00259 -0.00040 -0.00088 -0.00046 0.00006 0.00231 0.00001 -0.00087 -0.00005 0.00191 -0.00026 0.00042 0.00026 0.00062 -0.00016 -0.00041 0.00071 0.00194 0.00086 0.00209 -0.00216 -0.00624 -0.00165 -0.00293 -0.00701 -0.00242 0.00483 0.00284 -0.00002 -0.00245 -0.00219 -0.00187 -0.00253 -0.00114 -0.00396 -0.00100 -0.00382 -0.00037 -0.00113 0.00255 0.00355 0.00303 0.00268 0.00466 0.00325 -0.00102 0.00258 -0.00089 0.00267 0.00160 -0.00292 -0.00196 0.00000 -0.00001 0.00214 -0.00009 -0.00009 0.00513 0.00013 -0.00167 -0.00000 -0.00169 0.00023 -0.00001 0.00040 0.00003 -0.00374 0.00001 -0.00019 -0.00320 0.00019 0.00001 0.00011 0.00002 -0.00004 0.00066 -0.00099 -0.00613 0.00061 -0.00028 0.00048 -0.00061 -0.00039 0.00237 0.00012 -0.00013 0.00018 0.00327 0.00095 0.00314 -0.00035 0.00050 0.00002 -0.00260 -0.00040 -0.00087 -0.00046 0.00006 0.00231 0.00001 -0.00087 -0.00005 0.00191 -0.00026 0.00042 0.00026 0.00062 -0.00016 -0.00042 0.00071 0.00194 0.00086 0.00209 -0.00216 -0.00624 -0.00165 -0.00293 -0.00701 -0.00242 0.00483 0.00284 -0.00001 -0.00246 -0.00219 -0.00187 -0.00253 -0.00114 -0.00396 -0.00100 -0.00382 -0.00037 -0.00113 0.00255 0.00355 0.00302 0.00268 0.00466 0.00325 -0.00102 0.00258 -0.00089 0.00267 0.00161 -0.00292 -0.00196 1.81711 1.88326 3.29114 3.14334 1.83201 3.85382 1.83723 3.13384 1.85796 3.64640 1.88731 1.81619 3.43036 1.82810 3.58407 1.81720 1.86424 3.50160 1.84733 1.81709 1.84564 1.83121 1.87426 2.16327 1.90398 2.59968 1.92209 1.81869 1.80588 2.82687 1.77485 2.18386 1.86219 2.84195 1.79192 1.75790 1.80176 2.24288 1.82576 1.34446 1.86255 2.17175 1.96140 1.82966 2.12115 1.86746 2.76767 1.82063 1.76845 1.82437 2.79558 2.93576 2.97497 2.99424 3.27722 3.26839 3.22059 -2.75483 -0.69143 1.11550 -3.10429 2.01715 -0.41768 -2.87899 -1.99791 1.85045 -0.61086 0.84542 -1.01058 -2.83397 1.25081 -0.67089 1.09111 -0.83583 -1.35910 2.64558 0.54032 -1.73818 1.14685 -0.86360 -0.44583 -2.56029 -1.36252 0.52888 0.86201 -0.98616 0.42099 2.65641 -1.33595 1.24256 -2.76661 0.76969 -1.08020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.008556 0.002058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.055554e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 394.0881014621 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) -0.0185616125 0.000000 0.961571 0.000000 0.996584 1.578161 0.000000 3.670211 4.392482 4.235476 0.000000 3.718824 4.603311 3.225650 4.188769 0.000000 3.905227 4.848548 3.531908 3.689533 0.972151 0.000000 2.641543 3.184236 1.663432 5.193143 2.644161 3.102662 0.000000 2.934437 3.668808 2.106819 4.775731 1.659238 2.192359 0.998597 0.000000 3.371120 4.235198 3.085712 3.716004 0.983190 1.543146 2.970679 2.116172 0.000000 3.332683 3.713805 2.350365 6.069417 3.129160 3.754849 0.961091 1.572292 3.467463 0.000000 4.194200 4.956795 4.680881 0.969506 4.051671 3.587625 5.497608 4.937621 3.490978 6.312803 0.000000 4.516824 5.373552 4.826372 1.512224 3.644062 3.019957 5.368159 4.702446 3.271345 6.186994 0.967372 0.000000 2.718353 3.386222 3.173980 2.036640 4.139786 3.653445 4.144982 4.043165 3.983322 5.092061 2.912649 3.043642 0.000000 3.215696 3.688307 3.705665 2.738928 5.019442 4.517146 4.715608 4.756713 4.914827 5.651843 3.680126 3.843228 0.961616 0.000000 1.740467 2.412699 2.271612 2.477137 3.862780 3.602490 3.465560 3.500146 3.636812 4.373780 3.254567 3.491616 0.986611 1.563279 0.000000 4.376925 5.307865 4.304415 2.843080 2.870831 1.930487 4.305014 3.652589 3.130529 5.151910 2.953892 2.203975 2.786995 3.494455 3.265906 0.000000 3.727133 4.608536 3.765790 2.426659 3.181065 2.377282 4.035188 3.575814 3.332656 4.957440 2.850482 2.367211 1.854661 2.527637 2.409964 0.977465 0.000000 5.144008 6.051035 5.004595 3.623542 3.528775 2.567965 4.834137 4.220627 3.951345 5.656175 3.768303 2.964167 3.373095 3.902816 3.949684 0.961555 1.558662 0.000000 2.954819 3.647783 3.182549 3.093132 2.769706 3.082093 3.892879 3.375813 1.815055 4.416816 2.836292 3.142983 3.824908 4.723719 3.374914 3.984469 3.904292 4.935388 0.000000 3.302345 4.035559 3.682409 2.284192 3.137405 3.156680 4.483920 3.928938 2.263781 5.128384 1.898585 2.319033 3.453044 4.351702 3.231839 3.595314 3.517979 4.550898 0.976610 0.000000 2.043071 2.685029 2.406184 3.080169 3.030922 3.339768 3.436015 3.151058 2.219729 4.005800 3.122840 3.521937 3.366505 4.186560 2.728064 4.124078 3.824089 5.060857 0.969027 1.538729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,1.7756,.0581;-1.7683,2.6032,.1431;-1.9421,1.0749,-.2098;2.2677,.8709,.2089;-.8649,-1.9031,.4036;-.0946,-1.9352,-.1886;-2.7098,-.3322,-.6547;-2.0862,-1.0252,-.2969;-.5725,-1.3331,1.1494;-3.5943,-.5882,-.3793;2.5282,.2529,.9089;2.5371,-.5977,.4483;1.0167,1.3548,-1.3237;1.1537,1.9986,-2.0248;.1647,1.5898,-.8852;1.4144,-1.4031,-1.2688;1.2286,-.4771,-1.5208;1.6465,-1.8726,-2.0752;-.0254,.0911,2.1327;.924,.1797,1.9219;-.4488,.8236,1.6601; 1.3718916 0.9738264 0.9204891 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= 4.64D-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 -535.321594074416 -535.321594074 1 5.336081590071e+02 -2.054478199981e+03 5.914789070499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.04D+01 1.19D+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= 1.71D+00 2.00D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.37D-02 1.21D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.30D-05 8.96D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.36D-08 2.81D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.96D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.52D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.462 -0.803 61.557 -0.430 0.815 58.202 72.907 -1.726 73.567 -1.151 0.447 69.078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1650.100S Mon Apr 24 12:59:00 2023 -19.15480 -19.14997 -19.14612 -19.12657 -19.11874 -19.10468 -19.10363 -1.04916 -1.03738 -1.03153 -1.01451 -1.01085 -0.99727 -0.98478 -0.57461 -0.56513 -0.56015 -0.53669 -0.52541 -0.51720 -0.51334 -0.45045 -0.43499 -0.41999 -0.40305 -0.39368 -0.38553 -0.36547 -0.35244 -0.34554 -0.33922 -0.32590 -0.31482 -0.30690 -0.29477 -0.01270 0.01871 0.03045 0.04902 0.06048 0.08956 0.10053 0.10452 0.11003 0.11706 0.13515 0.14358 0.14618 0.15359 0.15764 0.17223 0.18350 0.18838 0.19731 0.20192 0.21079 0.21353 0.22903 0.23351 0.24008 0.24297 0.24813 0.25516 0.25892 0.26452 0.27338 0.28088 0.29162 0.29434 0.29861 0.30538 0.35424 0.38351 0.41432 0.42225 0.43874 0.48718 0.49570 0.50285 0.51258 0.52232 0.53815 0.54837 0.55711 0.56176 0.58457 0.59869 0.61461 0.62717 0.64725 0.65554 0.89213 0.91463 0.92641 0.96325 0.96865 0.97090 0.98402 0.99872 1.00660 1.02036 1.02618 1.03541 1.04134 1.04956 1.05422 1.06645 1.06895 1.07936 1.08994 1.10195 1.13508 1.18608 1.24150 1.24594 1.26178 1.27692 1.29138 1.29289 1.31268 1.33384 1.35304 1.37674 1.39010 1.39547 1.40378 1.41677 1.44000 1.46040 1.49141 1.50210 1.53103 1.54528 1.58015 1.58164 1.60015 1.63600 1.64626 1.67233 1.69440 1.69576 1.73787 1.75372 1.75994 1.79117 1.83026 1.84183 2.00715 2.01385 2.02110 2.03121 2.07035 2.15367 2.18003 2.23384 2.27026 2.28796 2.30228 2.31654 2.36188 2.41758 2.45500 2.46453 2.48829 2.49734 2.56698 2.63003 2.64674 2.65679 2.70290 2.72508 2.75290 2.76953 2.80329 2.81951 3.04923 3.07389 3.08011 3.10129 3.11510 3.11540 3.13043 3.13228 3.13633 3.15649 3.16566 3.18161 3.19173 3.21849 3.27776 3.29604 3.30597 3.32513 3.35384 3.35952 3.37361 3.66315 3.67990 3.69030 3.70340 3.70636 3.73902 3.77172 3.88002 3.89184 3.89803 3.90828 3.91322 3.92952 3.94170 4.95942 4.97834 4.98676 4.99731 5.02179 5.03190 5.06592 5.35991 5.37317 5.37861 5.40466 5.44273 5.44969 5.48567 5.62549 5.63226 5.63949 5.64869 5.67316 5.70227 5.70881 49.86147 49.87339 49.89317 49.91019 49.91875 49.93592 49.96406 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 -0.730313 0.307488 0.405319 0.309538 -0.696033 0.369425 -0.695031 0.414061 0.361160 0.275080 -0.581111 0.291621 -0.721942 0.305638 0.395388 -0.686530 0.364988 0.293943 -0.676080 0.377369 0.316024 -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 -0.017506 0.034552 -0.005891 0.020048 -0.020916 -0.027600 0.017313 0.00000 -4.82195239e-01 1.18361913e+00 -1.88818022e+00 6.44617874e+01 -8.03240649e-01 6.15573634e+01 -4.29612227e-01 8.15279390e-01 5.82015216e+01 -4.0605 -2.6155 -0.0011 -0.0004 0.0002 4.0100 53.5082 58.9729 73.8657 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 53.5078 58.9713 73.8657 78.8348 96.4881 103.8551 150.9216 155.9985 190.9247 205.5238 216.3192 232.5282 250.1535 256.0737 272.3920 281.8106 296.8701 307.5477 324.9123 353.7395 418.1319 466.1161 470.9374 516.0829 537.8679 562.5582 593.1994 629.3244 674.4616 695.0836 743.9745 809.9186 822.9135 867.6426 941.9360 1093.8156 1636.6923 1656.3621 1666.6557 1689.2038 1691.4245 1710.1475 1725.7715 3117.5189 3244.3064 3401.8443 3468.5331 3570.9922 3593.4833 3688.3621 3727.2372 3750.4404 3804.5677 3881.6142 3883.6841 3886.4655 3887.2283 4.8084 5.2032 6.7641 5.8313 6.5736 4.3177 5.1166 4.6129 5.4316 6.1767 5.0717 3.1221 1.5802 3.1547 1.2566 1.3444 2.7449 2.3585 1.8543 1.0561 1.0733 1.0490 1.0389 1.0561 1.0759 1.0607 1.0430 1.0594 1.0626 1.0770 1.0490 1.0531 1.0644 1.0596 1.0495 1.0493 1.0752 1.0733 1.0737 1.0750 1.0707 1.0682 1.0661 1.0697 1.0659 1.0638 1.0631 1.0599 1.0578 1.0673 1.0508 1.0696 1.0766 1.0664 1.0670 1.0663 1.0693 0.0081 0.0107 0.0217 0.0214 0.0361 0.0274 0.0687 0.0661 0.1167 0.1537 0.1398 0.0995 0.0583 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3215941 1.715E-9 2.623E-5 0.1765301 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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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; 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/ CONF64 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 35 394.0881014621 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) -0.0185616125 0.000000 0.961571 0.000000 0.996584 1.578161 0.000000 3.670211 4.392482 4.235476 0.000000 3.718824 4.603311 3.225650 4.188769 0.000000 3.905227 4.848548 3.531908 3.689533 0.972151 0.000000 2.641543 3.184236 1.663432 5.193143 2.644161 3.102662 0.000000 2.934437 3.668808 2.106819 4.775731 1.659238 2.192359 0.998597 0.000000 3.371120 4.235198 3.085712 3.716004 0.983190 1.543146 2.970679 2.116172 0.000000 3.332683 3.713805 2.350365 6.069417 3.129160 3.754849 0.961091 1.572292 3.467463 0.000000 4.194200 4.956795 4.680881 0.969506 4.051671 3.587625 5.497608 4.937621 3.490978 6.312803 0.000000 4.516824 5.373552 4.826372 1.512224 3.644062 3.019957 5.368159 4.702446 3.271345 6.186994 0.967372 0.000000 2.718353 3.386222 3.173980 2.036640 4.139786 3.653445 4.144982 4.043165 3.983322 5.092061 2.912649 3.043642 0.000000 3.215696 3.688307 3.705665 2.738928 5.019442 4.517146 4.715608 4.756713 4.914827 5.651843 3.680126 3.843228 0.961616 0.000000 1.740467 2.412699 2.271612 2.477137 3.862780 3.602490 3.465560 3.500146 3.636812 4.373780 3.254567 3.491616 0.986611 1.563279 0.000000 4.376925 5.307865 4.304415 2.843080 2.870831 1.930487 4.305014 3.652589 3.130529 5.151910 2.953892 2.203975 2.786995 3.494455 3.265906 0.000000 3.727133 4.608536 3.765790 2.426659 3.181065 2.377282 4.035188 3.575814 3.332656 4.957440 2.850482 2.367211 1.854661 2.527637 2.409964 0.977465 0.000000 5.144008 6.051035 5.004595 3.623542 3.528775 2.567965 4.834137 4.220627 3.951345 5.656175 3.768303 2.964167 3.373095 3.902816 3.949684 0.961555 1.558662 0.000000 2.954819 3.647783 3.182549 3.093132 2.769706 3.082093 3.892879 3.375813 1.815055 4.416816 2.836292 3.142983 3.824908 4.723719 3.374914 3.984469 3.904292 4.935388 0.000000 3.302345 4.035559 3.682409 2.284192 3.137405 3.156680 4.483920 3.928938 2.263781 5.128384 1.898585 2.319033 3.453044 4.351702 3.231839 3.595314 3.517979 4.550898 0.976610 0.000000 2.043071 2.685029 2.406184 3.080169 3.030922 3.339768 3.436015 3.151058 2.219729 4.005800 3.122840 3.521937 3.366505 4.186560 2.728064 4.124078 3.824089 5.060857 0.969027 1.538729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,1.7756,.0581;-1.7683,2.6032,.1431;-1.9421,1.0749,-.2098;2.2677,.8709,.2089;-.8649,-1.9031,.4036;-.0946,-1.9352,-.1886;-2.7098,-.3322,-.6547;-2.0862,-1.0252,-.2969;-.5725,-1.3331,1.1494;-3.5943,-.5882,-.3793;2.5282,.2529,.9089;2.5371,-.5977,.4483;1.0167,1.3548,-1.3237;1.1537,1.9986,-2.0248;.1647,1.5898,-.8852;1.4144,-1.4031,-1.2688;1.2286,-.4771,-1.5208;1.6465,-1.8726,-2.0752;-.0254,.0911,2.1327;.924,.1797,1.9219;-.4488,.8236,1.6601; 1.3718916 0.9738264 0.9204891 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= 4.64D-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 -535.321594074398 -535.321594074 1 5.336081650314e+02 -2.054478201469e+03 5.914789025140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT27.300S Mon Apr 24 12:59:04 2023 -19.15480 -19.14997 -19.14612 -19.12657 -19.11874 -19.10468 -19.10363 -1.04916 -1.03738 -1.03153 -1.01451 -1.01085 -0.99727 -0.98478 -0.57461 -0.56513 -0.56015 -0.53669 -0.52541 -0.51720 -0.51334 -0.45045 -0.43499 -0.41999 -0.40305 -0.39368 -0.38553 -0.36547 -0.35244 -0.34554 -0.33922 -0.32590 -0.31482 -0.30690 -0.29477 -0.01270 0.01871 0.03045 0.04902 0.06048 0.08956 0.10053 0.10452 0.11003 0.11706 0.13515 0.14358 0.14618 0.15359 0.15764 0.17223 0.18350 0.18838 0.19731 0.20192 0.21079 0.21353 0.22903 0.23351 0.24008 0.24297 0.24813 0.25516 0.25892 0.26452 0.27338 0.28088 0.29162 0.29434 0.29861 0.30538 0.35424 0.38351 0.41432 0.42225 0.43874 0.48718 0.49570 0.50285 0.51258 0.52232 0.53815 0.54837 0.55711 0.56176 0.58457 0.59869 0.61461 0.62717 0.64725 0.65554 0.89213 0.91463 0.92641 0.96325 0.96865 0.97090 0.98402 0.99872 1.00660 1.02036 1.02618 1.03541 1.04134 1.04956 1.05422 1.06645 1.06895 1.07936 1.08994 1.10195 1.13508 1.18608 1.24150 1.24594 1.26178 1.27692 1.29138 1.29289 1.31268 1.33384 1.35304 1.37674 1.39010 1.39547 1.40378 1.41677 1.43999 1.46040 1.49141 1.50210 1.53103 1.54528 1.58015 1.58164 1.60015 1.63600 1.64626 1.67233 1.69440 1.69576 1.73787 1.75372 1.75994 1.79117 1.83026 1.84183 2.00715 2.01385 2.02110 2.03121 2.07035 2.15367 2.18003 2.23384 2.27026 2.28796 2.30228 2.31654 2.36188 2.41758 2.45500 2.46453 2.48829 2.49734 2.56698 2.63003 2.64674 2.65679 2.70290 2.72508 2.75290 2.76953 2.80329 2.81951 3.04923 3.07389 3.08011 3.10129 3.11510 3.11540 3.13043 3.13228 3.13633 3.15649 3.16566 3.18161 3.19173 3.21849 3.27776 3.29604 3.30597 3.32513 3.35384 3.35952 3.37361 3.66315 3.67990 3.69030 3.70340 3.70636 3.73902 3.77172 3.88002 3.89184 3.89803 3.90828 3.91322 3.92952 3.94170 4.95942 4.97834 4.98676 4.99731 5.02179 5.03190 5.06592 5.35991 5.37317 5.37861 5.40466 5.44273 5.44969 5.48567 5.62549 5.63226 5.63949 5.64869 5.67316 5.70227 5.70881 49.86147 49.87339 49.89317 49.91019 49.91875 49.93592 49.96406 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 -0.730313 0.307488 0.405319 0.309538 -0.696033 0.369425 -0.695031 0.414060 0.361160 0.275079 -0.581111 0.291621 -0.721942 0.305638 0.395388 -0.686530 0.364988 0.293943 -0.676080 0.377369 0.316024 -0.00000 -1.2256 3.0085 -4.7993 5.7953 -43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873 1.1148 4.2107 -5.3255 -6.2770 -8.9174 0.4873 -57.7318 37.0580 -42.1206 1.2844 -2.3641 -10.5700 15.9232 0.1025 -18.2162 -3.0512 -740.5171 -443.0759 -446.7328 -11.1365 -59.0830 -57.6617 9.4841 -44.5110 -1.0642 -180.4517 -221.3354 -113.4693 -0.7181 -21.2126 -11.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3215941 RMSD=2.577e-09 Dipole=-0.4674232,-1.1701218,-1.9002697 Quadrupole=-2.2860359,0.2634606,2.0225753,-7.5823948,0.6692259,-4.0390171 PG=C01 [X(H14O7)] 0 -0.930057278 0.9691781795 -1.7532398948 0 -1.2389387258 1.4499612891 -2.5265818429 0 -1.7298949163 0.5738784711 -1.3091939179 0 2.3903841989 0.1265737751 -0.4359940727 0 -1.1562730213 -0.2061566538 1.7677068682 0 -0.4773468566 -0.8919304563 1.6500120341 0 -2.7887897931 -0.2333500111 -0.3121331561 0 -2.2667964045 -0.2864044917 0.5375158438 0 -0.6812627466 0.6365903948 1.5921951155 0 -3.6681865735 0.074974141 -0.0769872161 0 2.6104911113 0.4770132822 0.4407536446 0 2.4104369062 -0.2687709546 1.0234998455 0 1.0840415252 -0.853663774 -1.6527540516 0 1.2566525634 -1.2657588834 -2.5042755308 0 0.3451816294 -0.2146891972 -1.7913145556 0 0.9711591866 -1.9342854692 0.9137331237 0 0.9315599188 -1.7737528002 -0.0496463166 0 1.0199186579 -2.8865039757 1.0381974919 0 0.2264524962 1.9774053591 0.7720166159 0 1.145828214 1.6516994736 0.7227143192 0 -0.105805151 1.9059438317 -0.135458459 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; 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/ CONF64 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 35 394.0881014621 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) -0.0185616125 0.000000 0.961571 0.000000 0.996584 1.578161 0.000000 3.670211 4.392482 4.235476 0.000000 3.718824 4.603311 3.225650 4.188769 0.000000 3.905227 4.848548 3.531908 3.689533 0.972151 0.000000 2.641543 3.184236 1.663432 5.193143 2.644161 3.102662 0.000000 2.934437 3.668808 2.106819 4.775731 1.659238 2.192359 0.998597 0.000000 3.371120 4.235198 3.085712 3.716004 0.983190 1.543146 2.970679 2.116172 0.000000 3.332683 3.713805 2.350365 6.069417 3.129160 3.754849 0.961091 1.572292 3.467463 0.000000 4.194200 4.956795 4.680881 0.969506 4.051671 3.587625 5.497608 4.937621 3.490978 6.312803 0.000000 4.516824 5.373552 4.826372 1.512224 3.644062 3.019957 5.368159 4.702446 3.271345 6.186994 0.967372 0.000000 2.718353 3.386222 3.173980 2.036640 4.139786 3.653445 4.144982 4.043165 3.983322 5.092061 2.912649 3.043642 0.000000 3.215696 3.688307 3.705665 2.738928 5.019442 4.517146 4.715608 4.756713 4.914827 5.651843 3.680126 3.843228 0.961616 0.000000 1.740467 2.412699 2.271612 2.477137 3.862780 3.602490 3.465560 3.500146 3.636812 4.373780 3.254567 3.491616 0.986611 1.563279 0.000000 4.376925 5.307865 4.304415 2.843080 2.870831 1.930487 4.305014 3.652589 3.130529 5.151910 2.953892 2.203975 2.786995 3.494455 3.265906 0.000000 3.727133 4.608536 3.765790 2.426659 3.181065 2.377282 4.035188 3.575814 3.332656 4.957440 2.850482 2.367211 1.854661 2.527637 2.409964 0.977465 0.000000 5.144008 6.051035 5.004595 3.623542 3.528775 2.567965 4.834137 4.220627 3.951345 5.656175 3.768303 2.964167 3.373095 3.902816 3.949684 0.961555 1.558662 0.000000 2.954819 3.647783 3.182549 3.093132 2.769706 3.082093 3.892879 3.375813 1.815055 4.416816 2.836292 3.142983 3.824908 4.723719 3.374914 3.984469 3.904292 4.935388 0.000000 3.302345 4.035559 3.682409 2.284192 3.137405 3.156680 4.483920 3.928938 2.263781 5.128384 1.898585 2.319033 3.453044 4.351702 3.231839 3.595314 3.517979 4.550898 0.976610 0.000000 2.043071 2.685029 2.406184 3.080169 3.030922 3.339768 3.436015 3.151058 2.219729 4.005800 3.122840 3.521937 3.366505 4.186560 2.728064 4.124078 3.824089 5.060857 0.969027 1.538729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,1.7756,.0581;-1.7683,2.6032,.1431;-1.9421,1.0749,-.2098;2.2677,.8709,.2089;-.8649,-1.9031,.4036;-.0946,-1.9352,-.1886;-2.7098,-.3322,-.6547;-2.0862,-1.0252,-.2969;-.5725,-1.3331,1.1494;-3.5943,-.5882,-.3793;2.5282,.2529,.9089;2.5371,-.5977,.4483;1.0167,1.3548,-1.3237;1.1537,1.9986,-2.0248;.1647,1.5898,-.8852;1.4144,-1.4031,-1.2688;1.2286,-.4771,-1.5208;1.6465,-1.8726,-2.0752;-.0254,.0911,2.1327;.924,.1797,1.9219;-.4488,.8236,1.6601; 1.3718916 0.9738264 0.9204891 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= 4.64D-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 -535.321594074398 -535.321594074 1 5.336081650314e+02 -2.054478201469e+03 5.914789025140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 6.9337 178.81 0.0163 0.000 35 36 0.70028 -535.066786074 2 Singlet-A 7.2485 171.05 0.0217 0.000 34 36 0.69454 3 Singlet-A 7.4146 167.22 0.0339 0.000 33 36 0.68671 4 Singlet-A 7.6746 161.55 0.0300 0.000 32 36 0.66197 32 37 0.14230 5 Singlet-A 7.8234 158.48 0.0032 0.000 31 36 -0.13929 32 36 0.10584 35 37 0.66825 6 Singlet-A 7.8916 157.11 0.0337 0.000 30 36 0.15944 31 36 0.60590 31 37 -0.20423 34 37 -0.11999 35 37 0.14927 7 Singlet-A 8.0057 154.87 0.0325 0.000 29 36 -0.20949 30 36 0.61239 30 37 0.10921 31 36 -0.15902 8 Singlet-A 8.1329 152.45 0.0150 0.000 29 36 -0.18277 31 36 0.11667 34 37 0.64788 9 Singlet-A 8.1538 152.06 0.0240 0.000 29 36 -0.37114 34 37 -0.11742 35 38 0.54333 10 Singlet-A 8.1767 151.63 0.0616 0.000 29 36 0.46569 30 36 0.17663 30 37 0.13369 34 37 0.14499 35 38 0.41008 11 Singlet-A 8.3464 148.55 0.0080 0.000 33 37 0.59016 34 38 -0.29884 35 39 -0.10608 12 Singlet-A 8.4289 147.09 0.0223 0.000 32 37 -0.18161 32 38 -0.12423 32 39 -0.11869 33 37 0.33858 34 38 0.50692 35 38 -0.14057 13 Singlet-A 8.5002 145.86 0.0225 0.000 32 36 -0.16465 32 37 0.49569 32 38 0.27620 32 39 0.18979 34 38 0.28978 35 39 0.10195 14 Singlet-A 8.6198 143.84 0.0152 0.000 28 36 0.18326 33 38 0.17181 34 38 -0.12857 35 39 0.53048 35 40 0.31739 15 Singlet-A 8.6604 143.16 0.0063 0.000 28 36 0.25326 32 37 -0.15054 33 38 0.53239 34 38 0.12727 34 39 -0.14043 35 39 -0.17592 35 40 -0.15243 16 Singlet-A 8.7450 141.78 0.0088 0.000 28 36 0.13556 31 36 -0.11802 31 37 -0.23743 31 38 0.13999 32 37 -0.21393 32 38 0.23422 32 39 0.17420 33 38 -0.13946 34 39 -0.15852 35 39 -0.18000 35 40 0.36489 17 Singlet-A 8.7565 141.59 0.0419 0.000 28 36 0.35562 31 36 0.17118 31 37 0.39690 31 38 -0.17125 33 38 -0.29580 35 39 -0.13030 18 Singlet-A 8.7994 140.90 0.0212 0.000 28 36 -0.20848 31 37 0.13983 32 37 0.15659 32 38 -0.20742 32 39 -0.12952 33 38 0.16068 35 39 -0.28706 35 40 0.43056 19 Singlet-A 8.8275 140.45 0.0256 0.000 28 36 0.41418 31 37 -0.25384 31 38 0.15864 32 37 0.26075 32 38 -0.27038 32 39 -0.21602 20 Singlet-A 8.9404 138.68 0.0103 0.000 29 36 -0.11146 29 37 0.10107 30 36 -0.15152 30 37 0.56844 30 38 0.11110 30 39 -0.12873 32 37 0.10413 32 38 -0.11678 34 39 0.18495 PT1447S Mon Apr 24 13:02:05 2023 -19.15480 -19.14997 -19.14612 -19.12657 -19.11874 -19.10468 -19.10363 -1.04916 -1.03738 -1.03153 -1.01451 -1.01085 -0.99727 -0.98478 -0.57461 -0.56513 -0.56015 -0.53669 -0.52541 -0.51720 -0.51334 -0.45045 -0.43499 -0.41999 -0.40305 -0.39368 -0.38553 -0.36547 -0.35244 -0.34554 -0.33922 -0.32590 -0.31482 -0.30690 -0.29477 -0.01270 0.01871 0.03045 0.04902 0.06048 0.08956 0.10053 0.10452 0.11003 0.11706 0.13515 0.14358 0.14618 0.15359 0.15764 0.17223 0.18350 0.18838 0.19731 0.20192 0.21079 0.21353 0.22903 0.23351 0.24008 0.24297 0.24813 0.25516 0.25892 0.26452 0.27338 0.28088 0.29162 0.29434 0.29861 0.30538 0.35424 0.38351 0.41432 0.42225 0.43874 0.48718 0.49570 0.50285 0.51258 0.52232 0.53815 0.54837 0.55711 0.56176 0.58457 0.59869 0.61461 0.62717 0.64725 0.65554 0.89213 0.91463 0.92641 0.96325 0.96865 0.97090 0.98402 0.99872 1.00660 1.02036 1.02618 1.03541 1.04134 1.04956 1.05422 1.06645 1.06895 1.07936 1.08994 1.10195 1.13508 1.18608 1.24150 1.24594 1.26178 1.27692 1.29138 1.29289 1.31268 1.33384 1.35304 1.37674 1.39010 1.39547 1.40378 1.41677 1.43999 1.46040 1.49141 1.50210 1.53103 1.54528 1.58015 1.58164 1.60015 1.63600 1.64626 1.67233 1.69440 1.69576 1.73787 1.75372 1.75994 1.79117 1.83026 1.84183 2.00715 2.01385 2.02110 2.03121 2.07035 2.15367 2.18003 2.23384 2.27026 2.28796 2.30228 2.31654 2.36188 2.41758 2.45500 2.46453 2.48829 2.49734 2.56698 2.63003 2.64674 2.65679 2.70290 2.72508 2.75290 2.76953 2.80329 2.81951 3.04923 3.07389 3.08011 3.10129 3.11510 3.11540 3.13043 3.13228 3.13633 3.15649 3.16566 3.18161 3.19173 3.21849 3.27776 3.29604 3.30597 3.32513 3.35384 3.35952 3.37361 3.66315 3.67990 3.69030 3.70340 3.70636 3.73902 3.77172 3.88002 3.89184 3.89803 3.90828 3.91322 3.92952 3.94170 4.95942 4.97834 4.98676 4.99731 5.02179 5.03190 5.06592 5.35991 5.37317 5.37861 5.40466 5.44273 5.44969 5.48567 5.62549 5.63226 5.63949 5.64869 5.67316 5.70227 5.70881 49.86147 49.87339 49.89317 49.91019 49.91875 49.93592 49.96406 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 -0.730313 0.307488 0.405319 0.309538 -0.696033 0.369425 -0.695031 0.414060 0.361160 0.275079 -0.581111 0.291621 -0.721942 0.305638 0.395388 -0.686530 0.364988 0.293943 -0.676080 0.377369 0.316024 -0.00000 -1.2256 3.0085 -4.7993 5.7953 -43.0953 -39.9994 -49.5356 -6.2770 -8.9174 0.4873 1.1148 4.2107 -5.3255 -6.2770 -8.9174 0.4873 -57.7318 37.0580 -42.1206 1.2844 -2.3641 -10.5700 15.9232 0.1025 -18.2162 -3.0512 -740.5171 -443.0759 -446.7328 -11.1365 -59.0830 -57.6617 9.4841 -44.5110 -1.0642 -180.4517 -221.3354 -113.4693 -0.7181 -21.2126 -11.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3215941 RMSD=2.577e-09 PG=C01 [X(H14O7)] 0 -0.930057278 0.9691781795 -1.7532398948 0 -1.2389387258 1.4499612891 -2.5265818429 0 -1.7298949163 0.5738784711 -1.3091939179 0 2.3903841989 0.1265737751 -0.4359940727 0 -1.1562730213 -0.2061566538 1.7677068682 0 -0.4773468566 -0.8919304563 1.6500120341 0 -2.7887897931 -0.2333500111 -0.3121331561 0 -2.2667964045 -0.2864044917 0.5375158438 0 -0.6812627466 0.6365903948 1.5921951155 0 -3.6681865735 0.074974141 -0.0769872161 0 2.6104911113 0.4770132822 0.4407536446 0 2.4104369062 -0.2687709546 1.0234998455 0 1.0840415252 -0.853663774 -1.6527540516 0 1.2566525634 -1.2657588834 -2.5042755308 0 0.3451816294 -0.2146891972 -1.7913145556 0 0.9711591866 -1.9342854692 0.9137331237 0 0.9315599188 -1.7737528002 -0.0496463166 0 1.0199186579 -2.8865039757 1.0381974919 0 0.2264524962 1.9774053591 0.7720166159 0 1.145828214 1.6516994736 0.7227143192 0 -0.105805151 1.9059438317 -0.135458459 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:-.9301,.9692,-1.7532;-1.2389,1.45,-2.5266;-1.7299,.5739,-1.3092;2.3904,.1266,-.436;-1.1563,-.2062,1.7677;-.4773,-.8919,1.65;-2.7888,-.2334,-.3121;-2.2668,-.2864,.5375;-.6813,.6366,1.5922;-3.6682,.075,-.077;2.6105,.477,.4408;2.4104,-.2688,1.0235;1.084,-.8537,-1.6528;1.2567,-1.2658,-2.5043;.3452,-.2147,-1.7913;.9712,-1.9343,.9137;.9316,-1.7738,-.0496;1.0199,-2.8865,1.0382;.2265,1.9774,.772;1.1458,1.6517,.7227;-.1058,1.9059,-.1355; 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/ CONF64 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 35 394.0881014621 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) -0.0185616125 0.000000 0.961571 0.000000 0.996584 1.578161 0.000000 3.670211 4.392482 4.235476 0.000000 3.718824 4.603311 3.225650 4.188769 0.000000 3.905227 4.848548 3.531908 3.689533 0.972151 0.000000 2.641543 3.184236 1.663432 5.193143 2.644161 3.102662 0.000000 2.934437 3.668808 2.106819 4.775731 1.659238 2.192359 0.998597 0.000000 3.371120 4.235198 3.085712 3.716004 0.983190 1.543146 2.970679 2.116172 0.000000 3.332683 3.713805 2.350365 6.069417 3.129160 3.754849 0.961091 1.572292 3.467463 0.000000 4.194200 4.956795 4.680881 0.969506 4.051671 3.587625 5.497608 4.937621 3.490978 6.312803 0.000000 4.516824 5.373552 4.826372 1.512224 3.644062 3.019957 5.368159 4.702446 3.271345 6.186994 0.967372 0.000000 2.718353 3.386222 3.173980 2.036640 4.139786 3.653445 4.144982 4.043165 3.983322 5.092061 2.912649 3.043642 0.000000 3.215696 3.688307 3.705665 2.738928 5.019442 4.517146 4.715608 4.756713 4.914827 5.651843 3.680126 3.843228 0.961616 0.000000 1.740467 2.412699 2.271612 2.477137 3.862780 3.602490 3.465560 3.500146 3.636812 4.373780 3.254567 3.491616 0.986611 1.563279 0.000000 4.376925 5.307865 4.304415 2.843080 2.870831 1.930487 4.305014 3.652589 3.130529 5.151910 2.953892 2.203975 2.786995 3.494455 3.265906 0.000000 3.727133 4.608536 3.765790 2.426659 3.181065 2.377282 4.035188 3.575814 3.332656 4.957440 2.850482 2.367211 1.854661 2.527637 2.409964 0.977465 0.000000 5.144008 6.051035 5.004595 3.623542 3.528775 2.567965 4.834137 4.220627 3.951345 5.656175 3.768303 2.964167 3.373095 3.902816 3.949684 0.961555 1.558662 0.000000 2.954819 3.647783 3.182549 3.093132 2.769706 3.082093 3.892879 3.375813 1.815055 4.416816 2.836292 3.142983 3.824908 4.723719 3.374914 3.984469 3.904292 4.935388 0.000000 3.302345 4.035559 3.682409 2.284192 3.137405 3.156680 4.483920 3.928938 2.263781 5.128384 1.898585 2.319033 3.453044 4.351702 3.231839 3.595314 3.517979 4.550898 0.976610 0.000000 2.043071 2.685029 2.406184 3.080169 3.030922 3.339768 3.436015 3.151058 2.219729 4.005800 3.122840 3.521937 3.366505 4.186560 2.728064 4.124078 3.824089 5.060857 0.969027 1.538729 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2861,1.7756,.0581;-1.7683,2.6032,.1431;-1.9421,1.0749,-.2098;2.2677,.8709,.2089;-.8649,-1.9031,.4036;-.0946,-1.9352,-.1886;-2.7098,-.3322,-.6547;-2.0862,-1.0252,-.2969;-.5725,-1.3331,1.1494;-3.5943,-.5882,-.3793;2.5282,.2529,.9089;2.5371,-.5977,.4483;1.0167,1.3548,-1.3237;1.1537,1.9986,-2.0248;.1647,1.5898,-.8852;1.4144,-1.4031,-1.2688;1.2286,-.4771,-1.5208;1.6465,-1.8726,-2.0752;-.0254,.0911,2.1327;.924,.1797,1.9219;-.4488,.8236,1.6601; 1.3718916 0.9738264 0.9204891 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= 2.80D-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 -535.327248615016 -535.343523485087 -0.016274870071 -535.343636573073 -0.000113087985 -535.343704719205 -0.000068146132 -535.343718593944 -0.000013874739 -535.343718794672 -0.000000200728 -535.343718817670 -0.000000022998 -535.343718822233 -0.000000004564 -535.343718822279 -0.000000000046 -535.343718822 9 5.335457672754e+02 -2.054564007983e+03 5.916049820357e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT499.800S Mon Apr 24 13:03:08 2023 -19.15235 -19.14763 -19.14410 -19.12533 -19.11886 -19.10420 -19.10350 -1.04597 -1.03426 -1.02836 -1.01200 -1.00909 -0.99538 -0.98291 -0.57129 -0.56192 -0.55692 -0.53402 -0.52389 -0.51552 -0.51165 -0.44844 -0.43376 -0.41911 -0.40209 -0.39399 -0.38574 -0.36568 -0.35089 -0.34405 -0.33796 -0.32507 -0.31508 -0.30697 -0.29523 -0.01265 0.01829 0.03005 0.04872 0.05956 0.08894 0.09991 0.10518 0.11068 0.11691 0.13477 0.14263 0.14544 0.15259 0.15658 0.17099 0.18112 0.18606 0.19500 0.20049 0.20758 0.21008 0.22650 0.22998 0.23709 0.23768 0.24398 0.25199 0.25451 0.26267 0.27118 0.27626 0.28580 0.28993 0.29411 0.30252 0.34294 0.36354 0.40175 0.40547 0.41709 0.45078 0.46289 0.47145 0.48719 0.48916 0.50340 0.51084 0.52127 0.52385 0.53886 0.55201 0.56470 0.57490 0.58135 0.59975 0.60682 0.62713 0.64394 0.64590 0.66272 0.67440 0.69428 0.70388 0.72174 0.73540 0.76349 0.76958 0.77062 0.80215 0.80411 0.81336 0.82029 0.83196 0.84160 0.85873 0.86752 0.88641 0.88922 0.89408 0.90242 0.91645 0.92209 0.93129 0.94278 0.95532 0.96233 0.96519 0.97381 0.97862 0.99801 1.00231 1.01819 1.02911 1.03378 1.05095 1.05557 1.06346 1.07411 1.07963 1.08545 1.10532 1.11443 1.12093 1.13056 1.15087 1.15496 1.16404 1.18047 1.19207 1.20831 1.22320 1.23979 1.24389 1.26024 1.27118 1.27305 1.28424 1.30331 1.30964 1.33128 1.34552 1.36627 1.37217 1.39326 1.40707 1.41354 1.43108 1.45828 1.47253 1.47929 1.50760 1.50998 1.53643 1.54655 1.55460 1.58091 1.61665 1.63592 1.66197 1.67582 1.70295 1.72145 1.75620 1.76634 1.80136 1.82974 1.85563 1.87584 1.88993 1.96613 2.00456 2.01812 2.06677 2.09360 2.13282 2.15863 2.18727 2.20517 2.22674 2.30205 2.65205 2.65837 2.69709 2.71250 2.73360 2.74505 2.77186 2.80698 2.83663 2.85782 2.89923 2.90530 2.94736 2.97844 3.06096 3.09187 3.14384 3.15720 3.18036 3.18691 3.19988 3.22951 3.24566 3.25599 3.27903 3.30512 3.32472 3.32815 3.33965 3.36021 3.37300 3.38449 3.40149 3.42261 3.43162 3.43610 3.44611 3.45604 3.46760 3.47709 3.48600 3.49540 3.49885 3.51949 3.52905 3.54036 3.55230 3.56917 3.62066 3.75997 3.80244 3.81768 3.84628 3.87977 3.90795 3.95334 3.97926 4.00722 4.02534 4.03652 4.08245 4.09661 4.10193 4.12780 4.16706 4.18644 4.20507 4.21636 4.25808 4.26710 4.31621 4.33034 4.34850 4.35791 4.37463 4.39936 4.41807 4.60321 4.63205 4.63724 4.64271 4.69370 4.71955 4.74364 4.80091 4.80756 4.84005 4.84972 4.87025 4.87992 4.89881 5.02181 5.03950 5.05022 5.08082 5.08981 5.10981 5.12513 5.15479 5.17440 5.18307 5.18648 5.20515 5.21473 5.23454 5.24881 5.26377 5.26861 5.26900 5.27708 5.30731 5.31441 5.33091 5.33490 5.34887 5.37679 5.37856 5.40145 5.40994 5.43828 5.44369 5.45266 5.45960 5.47785 5.49860 5.50482 5.51898 5.55793 5.57137 5.58826 5.59171 5.59520 5.60253 5.61824 5.63243 5.67265 5.68080 5.71271 5.72501 5.73377 5.75128 5.76544 5.79174 5.79539 5.81093 5.84633 5.89010 6.89361 6.94256 6.96085 6.98110 6.99034 6.99514 7.00899 7.02821 7.03441 7.05314 7.06728 7.07714 7.10066 7.14410 14.33803 14.34663 14.35364 14.36090 14.37164 14.37909 14.39796 14.40576 14.41053 14.41102 14.41974 14.42986 14.43224 14.43380 14.44253 14.44733 14.45964 14.46850 14.48129 14.48853 14.49277 14.65594 14.66042 14.66298 14.67021 14.68705 14.70092 14.70779 15.02569 15.04392 15.04813 15.05696 15.09273 15.10655 15.11340 49.98004 49.99023 50.01931 50.02404 50.04181 50.07339 50.07879 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 -0.694408 0.254254 0.454552 0.285689 -0.725982 0.352326 -0.728559 0.489490 0.371776 0.229211 -0.546415 0.261032 -0.677930 0.255547 0.427420 -0.630005 0.363546 0.258311 -0.633173 0.348855 0.284460 -0.00000 -1.1453 2.8368 -4.5094 5.4492 -42.7653 -39.7491 -48.9228 -6.0202 -8.3616 0.3886 1.0471 4.0633 -5.1104 -6.0202 -8.3616 0.3886 -55.4637 35.2065 -39.5276 1.3135 -2.3165 -9.6898 15.4330 -0.0769 -17.6669 -2.7827 -737.4366 -440.0942 -440.6699 -10.1877 -53.2449 -55.9739 9.4099 -42.4933 -2.2009 -179.9453 -218.1965 -113.9809 -0.5736 -21.6607 -10.2901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3437188 RMSD=7.903e-09 Dipole=-0.4360558,-1.0983436,-1.7887738 Quadrupole=-2.1784723,0.1667078,2.0117644,-7.1578382,0.6968062,-3.8362617 PG=C01 [X(H14O7)] 0 -0.930057278 0.9691781795 -1.7532398948 0 -1.2389387258 1.4499612891 -2.5265818429 0 -1.7298949163 0.5738784711 -1.3091939179 0 2.3903841989 0.1265737751 -0.4359940727 0 -1.1562730213 -0.2061566538 1.7677068682 0 -0.4773468566 -0.8919304563 1.6500120341 0 -2.7887897931 -0.2333500111 -0.3121331561 0 -2.2667964045 -0.2864044917 0.5375158438 0 -0.6812627466 0.6365903948 1.5921951155 0 -3.6681865735 0.074974141 -0.0769872161 0 2.6104911113 0.4770132822 0.4407536446 0 2.4104369062 -0.2687709546 1.0234998455 0 1.0840415252 -0.853663774 -1.6527540516 0 1.2566525634 -1.2657588834 -2.5042755308 0 0.3451816294 -0.2146891972 -1.7913145556 0 0.9711591866 -1.9342854692 0.9137331237 0 0.9315599188 -1.7737528002 -0.0496463166 0 1.0199186579 -2.8865039757 1.0381974919 0 0.2264524962 1.9774053591 0.7720166159 0 1.145828214 1.6516994736 0.7227143192 0 -0.105805151 1.9059438317 -0.135458459