Gaussian 16 GINC-BOHRIO LAMSABHI Optimization4H2O-solo/ CONF2 gas EM64L-G16RevC.01 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 12 12 20 20 136 (5D, 7F) 6-311+G(d,p) 30 30 C1[X(H8O4)] C1[X(H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 63.9976 0 1 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4396,.7609;.0269,-1.907,.0291;-.7544,-1.308,.0406; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067498/Gau-113678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067498/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/gas/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-solo/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9839 0.9584 1.7181 1.7375 0.9583 0.9839 0.9584 1.7181 1.7375 0.9846 0.9583 0.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 105.9276 101.7257 113.1378 105.9274 101.7257 113.1292 101.1146 117.0469 105.3519 117.0479 101.1138 105.3526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 A19 A20 1 5 1 5 1 5 1 5 2 6 8 12 2 6 8 12 11 7 7 11 11 7 7 11 6 2 12 8 6 2 12 8 -1 -1 -1 -1 -2 -2 -2 -2 167.4056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.4053 169.6644 169.6647 178.0293 181.9717 177.5481 182.445 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 4 -2.1214 118.0497 109.7811 -130.0477 -7.2228 -118.514 108.6743 -2.6168 118.4768 7.1864 2.5898 -108.7006 2.151 -118.0219 -109.7473 130.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 140 A 136 A 208 140 143.4397141077 12 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= 136 RedAO= T EigKep= 4.85D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Berny optimization. local minimum Step number 14 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00230 0.00375 0.00874 0.01264 0.01291 0.01457 0.02092 0.02531 0.03058 0.03478 0.03704 0.05097 0.05579 0.07028 0.07159 0.07539 0.08865 0.09648 0.09927 0.10675 0.16017 0.48479 0.48585 0.50416 0.50734 0.55835 0.55900 0.55918 0.59416 -2.05627198e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.85836 1.81620 3.31862 3.35313 1.81594 1.85836 1.81620 3.31862 3.35311 1.85971 1.81594 1.85971 1.85761 1.81984 2.11726 1.85758 1.81986 2.11694 1.80865 2.19370 1.85636 2.19334 1.80860 1.85635 2.87805 2.87802 2.91781 2.91784 3.16749 3.11567 3.12945 3.15368 0.02892 2.33158 2.07736 -1.90316 -0.15608 -2.23029 2.06082 -0.01339 2.22938 0.15487 0.01289 -2.06162 -0.02840 -2.33059 -2.07664 1.90435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00026 -0.00029 -0.00001 0.00001 -0.00001 -0.00027 -0.00028 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00015 -0.00004 -0.00013 0.00005 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00006 -0.00013 0.00015 -0.00008 -0.00030 -0.00007 -0.00029 -0.00029 -0.00016 -0.00028 -0.00015 0.00018 0.00031 0.00015 0.00029 0.00006 0.00027 0.00004 0.00025 0.00001 0.00001 0.00016 0.00017 0.00001 0.00001 0.00001 0.00016 0.00018 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00015 0.00001 0.00000 0.00016 0.00000 -0.00014 -0.00000 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00005 -0.00002 0.00006 -0.00006 0.00002 -0.00014 0.00012 -0.00004 -0.00020 -0.00011 -0.00000 0.00008 0.00016 0.00025 -0.00005 0.00004 -0.00005 0.00009 -0.00016 -0.00002 0.00001 0.00000 -0.00010 -0.00012 0.00000 0.00001 -0.00000 -0.00011 -0.00010 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00017 -0.00000 0.00002 0.00018 0.00004 -0.00029 -0.00004 -0.00026 0.00004 -0.00005 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 0.00004 -0.00007 0.00009 -0.00006 -0.00044 0.00005 -0.00033 -0.00049 -0.00027 -0.00028 -0.00006 0.00034 0.00056 0.00011 0.00033 0.00001 0.00036 -0.00012 0.00023 1.85838 1.81620 3.31852 3.35302 1.81594 1.85837 1.81620 3.31851 3.35300 1.85972 1.81594 1.85972 1.85760 1.81987 2.11743 1.85758 1.81988 2.11713 1.80869 2.19341 1.85632 2.19308 1.80864 1.85630 2.87803 2.87800 2.91776 2.91781 3.16747 3.11571 3.12939 3.15377 0.02886 2.33114 2.07741 -1.90349 -0.15656 -2.23056 2.06054 -0.01345 2.22972 0.15543 0.01300 -2.06129 -0.02840 -2.33024 -2.07676 1.90458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000482 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.000206e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9834 0.9611 1.7561 1.7744 0.961 0.9834 0.9611 1.7561 1.7744 0.9841 0.961 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 106.433 104.2691 121.31 106.4315 104.2702 121.2919 103.6278 125.6896 106.3618 125.6692 103.6253 106.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 5 1 5 1 5 1 2 6 8 12 2 6 8 11 7 7 11 11 7 7 6 2 12 8 6 2 12 -1 -1 -1 -1 -2 -2 -2 164.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.8987 167.1779 167.18 181.484 178.5148 179.3046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 1.6568 133.5898 119.0241 -109.043 -8.9426 -127.786 118.0763 -0.7672 127.7341 8.8732 0.7388 -118.1221 -1.6275 -133.5331 -118.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0079044894 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.909,.0371,.0188;1.33,-.7579,.0482;2.4237,-.0421,-.7858;-.073,-2.4394,-.7613;-1.909,-.0371,-.0184;-1.33,.7578,-.0481;-.0269,1.9069,-.0294;.7545,1.308,-.0407;-2.4233,.042,.7864;.0731,2.4395,.7609;.0269,-1.907,.0292;-.7545,-1.308,.0406; 0.000000 0.983916 0.000000 0.958374 1.550519 0.000000 3.266495 2.334797 3.461438 0.000000 3.818951 3.318914 4.400175 3.113460 0.000000 3.318922 3.063043 3.908257 3.508687 0.983917 0.000000 2.691942 2.991390 3.221230 4.407744 2.705862 1.737455 0.000000 1.718071 2.146378 2.272500 3.904728 2.983950 2.155854 0.984589 0.000000 4.399790 3.907917 5.096299 3.751825 0.958370 1.550515 3.144222 3.519223 0.000000 3.113427 3.508766 3.751836 5.112980 3.266482 2.334781 0.958270 1.545081 3.461330 0.000000 2.705865 1.737458 3.144291 0.958272 2.691937 2.991386 3.814719 3.296988 3.221075 4.407934 0.000000 2.983943 2.155845 3.519420 1.545090 1.718062 2.146372 3.296987 3.021092 2.272390 3.904879 0.984589 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.4784,1.2045,.0979;-.5222,1.4336,.1328;-1.8255,1.6425,-.6807;1.6295,1.8519,-.6713;1.4784,-1.2045,-.0976;.5222,-1.4336,-.1327;-1.2147,-1.467,-.1024;-1.4222,-.5056,-.0581;1.8253,-1.6422,.6813;-1.6297,-1.852,.6708;1.2147,1.467,.1021;1.4223,.5056,.0579; 3.7494028 3.7105194 1.8983429 -19.12946 -19.12946 -19.12738 -19.12737 -1.03494 -1.02053 -1.01835 -1.00436 -0.55529 -0.54469 -0.53949 -0.53350 -0.43669 -0.41004 -0.40176 -0.37594 -0.33230 -0.33044 -0.32129 -0.31795 0.00410 0.03914 0.04486 0.06864 0.11061 0.11781 0.13986 0.14554 0.14786 0.14849 0.16032 0.18802 0.19386 0.21163 0.24017 0.24351 0.24620 0.25521 0.27528 0.28360 0.28809 0.30924 0.37978 0.41521 0.47650 0.48702 0.49618 0.51313 0.55248 0.59447 0.59678 0.60499 0.89089 0.94441 0.94882 0.95724 0.96526 0.97840 1.02558 1.04028 1.05558 1.07657 1.08649 1.10799 1.19090 1.20485 1.25428 1.27348 1.27444 1.32394 1.32862 1.35426 1.39279 1.41171 1.43309 1.43951 1.57680 1.60521 1.60928 1.63134 1.68256 1.69688 1.78381 1.80130 2.00923 2.01390 2.01930 2.03630 2.27177 2.29533 2.31110 2.35419 2.51754 2.51770 2.57758 2.58046 2.70120 2.70283 2.70825 2.72407 3.07496 3.08570 3.08787 3.11471 3.12795 3.16169 3.17088 3.22445 3.28830 3.31137 3.32641 3.33179 3.66272 3.66333 3.71970 3.72667 3.87953 3.89411 3.90268 3.92236 4.96349 4.96354 4.99059 5.01813 5.37607 5.37798 5.39086 5.39326 5.63642 5.63983 5.65829 5.68816 49.85986 49.88200 49.88707 49.93245 1-A. -0.0008 0.0003 0.0001 0.0008 -25.7910 -24.6983 -25.7121 -0.1103 0.8417 -10.9177 -0.3905 0.7021 -0.3116 -0.1103 0.8417 -10.9177 -0.0093 0.0020 0.0005 -0.0091 0.0032 -0.0001 0.0063 -0.0003 0.0000 -0.0003 -316.1826 -305.5508 -30.6043 2.5165 8.3014 -2.0103 -41.6308 0.6943 -10.0556 -93.5015 -53.7918 -52.9448 -38.2388 -2.7032 -0.2738 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; 0.000000 0.983403 0.000000 0.961092 1.557410 0.000000 3.421401 2.461799 3.723598 0.000000 3.862067 3.388379 4.564699 3.206364 0.000000 3.388392 3.159259 4.106955 3.668617 0.983402 0.000000 2.724438 3.048037 3.355750 4.588384 2.735650 1.774387 0.000000 1.756139 2.214143 2.400401 4.117707 3.037357 2.222564 0.984116 0.000000 4.564288 4.106564 5.347994 3.868378 0.961094 1.557396 3.238610 3.659236 0.000000 3.206431 3.668820 3.868451 5.390723 3.421622 2.461984 0.960952 1.557150 3.723775 0.000000 2.735671 1.774402 3.238697 0.960953 2.724442 3.048066 3.859698 3.366302 3.355518 4.588795 0.000000 3.037347 2.222545 3.659452 1.557141 1.756137 2.214155 3.366275 3.115043 2.400211 4.118067 0.984117 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.2815,1.4418,.0875;-.3039,1.548,.0816;-1.6244,2.0439,-.5785;2.076,1.6309,-.5426;1.2815,-1.4419,-.0872;.3039,-1.548,-.0815;-1.4488,-1.2716,-.0909;-1.5294,-.2924,-.0355;1.6242,-2.0435,.5794;-2.0765,-1.6311,.5418;1.4489,1.2716,.0906;1.5294,.2923,.0354; 3.6410107 3.6025696 1.8329464 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 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= 136 RedAO= T EigKep= 8.21D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 -3.07999393e-04 1.13514177e-04 4.42487061e-05 1 2 3 4 5 6 7 8 9 10 11 12 8 1 1 1 8 1 8 1 1 1 8 1 -0.000662951 0.002525193 0.001497330 0.000088645 -0.002425222 -0.000119686 0.003003096 -0.000744012 -0.002224190 -0.000550804 -0.003217748 -0.002241774 0.000665698 -0.002525096 -0.001503005 -0.000089695 0.002423859 0.000120221 -0.002191078 -0.000592020 -0.001876445 0.002242432 -0.000221211 0.000662586 -0.003004916 0.000744983 0.002229751 0.000550292 0.003219915 0.002242129 0.002192979 0.000590372 0.001875604 -0.002243697 0.000220989 -0.000662522 0.003219915 0.001816440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -305.888711452585 -305.888712390029 -0.000000937443 -305.888712398618 -0.000000008590 -305.888712399377 -0.000000000759 -305.888712399646 -0.000000000269 -305.888712399671 -0.000000000026 -305.888712400 6 3.049184157867e+02 -1.006732382740e+03 2.544394418639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1778.900S Thu Apr 20 22:55:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.669610 0.415055 0.259866 0.263332 -0.669618 0.415072 -0.672601 0.403957 0.259853 0.263332 -0.672626 0.403989 -0.00000 -19.12669 -19.12668 -19.12477 -19.12477 -1.02761 -1.01526 -1.01319 -1.00120 -0.55398 -0.54103 -0.53750 -0.52799 -0.43223 -0.40397 -0.39758 -0.36814 -0.32859 -0.32809 -0.31677 -0.31594 0.00829 0.04165 0.04454 0.06682 0.11691 0.11736 0.14352 0.14388 0.14515 0.14912 0.16262 0.19404 0.20153 0.20420 0.24280 0.24498 0.24622 0.24733 0.26503 0.28451 0.29698 0.30482 0.36507 0.36728 0.48736 0.48906 0.49569 0.50547 0.56215 0.57844 0.59802 0.60761 0.90154 0.94421 0.94973 0.96115 0.97706 0.98974 1.03221 1.03484 1.05279 1.07796 1.07991 1.08939 1.22626 1.23165 1.24765 1.28686 1.29237 1.32699 1.33050 1.35218 1.37937 1.37997 1.40163 1.44259 1.57254 1.57979 1.59900 1.63210 1.67305 1.71842 1.78724 1.81281 2.00893 2.01876 2.01945 2.02648 2.28496 2.29434 2.30811 2.32614 2.46184 2.46196 2.49211 2.49993 2.67936 2.68594 2.69640 2.70028 3.07787 3.09651 3.09745 3.12097 3.13709 3.15968 3.17865 3.21148 3.29994 3.30739 3.31793 3.32451 3.67138 3.67758 3.71759 3.71816 3.87770 3.89215 3.90457 3.90865 4.94725 4.96056 4.98885 4.99620 5.35493 5.37221 5.37860 5.40755 5.62917 5.63262 5.64741 5.68056 49.85352 49.87645 49.88039 49.91993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.670551 0.403568 0.267621 0.271928 -0.670547 0.403584 -0.678661 0.406066 0.267604 0.271953 -0.678641 0.406077 -0.00000 -4.89399448e-04 1.44055583e-04 -4.52246231e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 0.0004 -0.0001 0.0013 -22.1137 -21.9966 -27.5109 0.1879 -0.8911 -9.9439 1.7600 1.8771 -3.6371 0.1879 -0.8911 -9.9439 -0.0174 0.0082 0.0002 -0.0138 -0.0031 -0.0014 0.0087 -0.0007 0.0000 -0.0051 -295.6411 -293.4363 -31.3004 16.1253 -11.9165 -11.5762 -41.4206 -0.6855 -7.8947 -81.4096 -59.2478 -58.4137 -37.8289 4.2613 -0.6340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.8887124 5.483E-9 8.607E-6 0.5779336,0.7974934,-1.3754271,0.5975992,-5.3870374,5.4583142 C01 [X(H8O4)] 0.0004226 0.0002845 -0.0000529 0.000000574 0.000015066 -0.000008491 0.000001968 -0.000002539 -0.000004223 0.000007302 -0.000013331 0.000005273 0.000005179 0.000003282 -0.000008969 -0.000000735 -0.000015271 0.000010316 -0.000002725 0.000001712 0.000004995 0.000011837 0.000002812 -0.000019901 -0.000004603 0.000000799 0.000007407 -0.000007704 0.000013866 -0.000006492 -0.000007364 -0.000004367 0.000009493 -0.000007817 -0.000002920 0.000018822 0.000004087 0.000000892 -0.000008230 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF2 gas EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; Optimization 4H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 8 11 11 6 9 12 7 8 10 12 0.9834 0.9611 1.7561 1.7744 0.961 0.9834 0.9611 1.7561 1.7744 0.9841 0.961 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 2 2 4 1 1 1 5 5 5 7 7 7 11 11 11 3 8 8 9 12 12 8 10 10 4 12 12 106.433 104.2691 121.31 106.4315 104.2702 121.2919 103.6278 125.6896 106.3618 125.6692 103.6253 106.3608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 A15 A16 A17 A18 A19 A20 1 5 1 5 1 5 1 5 2 6 8 12 2 6 8 12 11 7 7 11 11 7 7 11 6 2 12 8 6 2 12 8 -1 -1 -1 -1 -2 -2 -2 -2 164.9003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.8987 167.1779 167.18 181.484 178.5148 179.3046 180.6925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2 2 3 3 3 3 8 8 9 9 12 12 6 6 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 6 10 6 10 4 12 4 12 8 10 8 10 2 4 2 4 1.6568 133.5898 119.0241 -109.043 -8.9426 -127.786 118.0763 -0.7672 127.7341 8.8732 0.7388 -118.1221 -1.6275 -133.5331 -118.9829 109.1115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00072 0.00197 0.00333 0.00399 0.00727 0.00927 0.01031 0.01150 0.01454 0.01505 0.01568 0.01868 0.01973 0.02214 0.02549 0.02590 0.02660 0.05986 0.06380 0.06749 0.07386 0.43966 0.44277 0.45909 0.46814 0.54285 0.54302 0.54346 0.54357 Angle between quadratic step and forces= 60.13 degrees. 1 2 3 0.00186593 0.00000557 0.00000000 0.00000606 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.85836 1.81620 3.31862 3.35313 1.81594 1.85836 1.81620 3.31862 3.35311 1.85971 1.81594 1.85971 1.85761 1.81984 2.11726 1.85758 1.81986 2.11694 1.80865 2.19370 1.85636 2.19334 1.80860 1.85635 2.87805 2.87802 2.91781 2.91784 3.16749 3.11567 3.12945 3.15368 0.02892 2.33158 2.07736 -1.90316 -0.15608 -2.23029 2.06082 -0.01339 2.22938 0.15487 0.01289 -2.06162 -0.02840 -2.33059 -2.07664 1.90435 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00002 -0.00002 0.00018 0.00022 0.00003 0.00003 -0.00002 0.00019 0.00025 -0.00004 0.00003 -0.00004 0.00021 0.00040 0.00315 0.00024 0.00038 0.00346 -0.00054 -0.00309 -0.00034 -0.00273 -0.00050 -0.00032 0.00025 0.00027 -0.00014 -0.00017 0.00006 -0.00004 -0.00124 0.00129 -0.00020 -0.00493 0.00242 -0.00231 -0.00816 -0.00544 -0.00384 -0.00112 0.00634 0.00936 0.00161 0.00464 -0.00031 0.00394 -0.00313 0.00112 0.00002 -0.00002 0.00018 0.00022 0.00003 0.00003 -0.00002 0.00019 0.00025 -0.00004 0.00003 -0.00004 0.00020 0.00040 0.00315 0.00023 0.00038 0.00346 -0.00054 -0.00309 -0.00034 -0.00274 -0.00050 -0.00032 0.00025 0.00028 -0.00014 -0.00017 0.00005 -0.00004 -0.00124 0.00129 -0.00020 -0.00493 0.00242 -0.00230 -0.00816 -0.00544 -0.00384 -0.00113 0.00634 0.00936 0.00162 0.00464 -0.00030 0.00394 -0.00313 0.00111 1.85838 1.81618 3.31881 3.35336 1.81597 1.85838 1.81618 3.31881 3.35336 1.85967 1.81597 1.85967 1.85781 1.82024 2.12041 1.85781 1.82024 2.12040 1.80811 2.19060 1.85602 2.19061 1.80811 1.85602 2.87830 2.87830 2.91767 2.91767 3.16755 3.11564 3.12822 3.15497 0.02871 2.32665 2.07978 -1.90546 -0.16423 -2.23573 2.05698 -0.01451 2.23572 0.16423 0.01451 -2.05698 -0.02871 -2.32665 -2.07977 1.90547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.004136 0.001866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.734329e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.4933641578 12 12 12 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) -0.0075514685 0.000000 0.983403 0.000000 0.961092 1.557410 0.000000 3.421401 2.461799 3.723598 0.000000 3.862067 3.388379 4.564699 3.206364 0.000000 3.388392 3.159259 4.106955 3.668617 0.983402 0.000000 2.724438 3.048037 3.355750 4.588384 2.735650 1.774387 0.000000 1.756139 2.214143 2.400401 4.117707 3.037357 2.222564 0.984116 0.000000 4.564288 4.106564 5.347994 3.868378 0.961094 1.557396 3.238610 3.659236 0.000000 3.206431 3.668820 3.868451 5.390723 3.421622 2.461984 0.960952 1.557150 3.723775 0.000000 2.735671 1.774402 3.238697 0.960953 2.724442 3.048066 3.859698 3.366302 3.355518 4.588795 0.000000 3.037347 2.222545 3.659452 1.557141 1.756137 2.214155 3.366275 3.115043 2.400211 4.118067 0.984117 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.2815,1.4418,.0875;-.3039,1.548,.0816;-1.6244,2.0439,-.5785;2.076,1.6309,-.5426;1.2815,-1.4419,-.0872;.3039,-1.548,-.0815;-1.4488,-1.2716,-.0909;-1.5294,-.2924,-.0355;1.6242,-2.0435,.5794;-2.0765,-1.6311,.5418;1.4489,1.2716,.0906;1.5294,.2923,.0354; 3.6410107 3.6025696 1.8329464 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= 136 RedAO= T EigKep= 8.21D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.888712399671 -305.888712400 1 3.049184055475e+02 -1.006732381870e+03 2.544394512337e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3633 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47270717. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.95D-15 2.56D-09 XBig12= 1.72D+01 1.27D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.95D-15 2.56D-09 XBig12= 8.95D-01 1.78D-01. 36 vectors produced by pass 2 Test12= 5.95D-15 2.56D-09 XBig12= 5.30D-03 1.29D-02. 36 vectors produced by pass 3 Test12= 5.95D-15 2.56D-09 XBig12= 1.07D-05 6.28D-04. 36 vectors produced by pass 4 Test12= 5.95D-15 2.56D-09 XBig12= 1.25D-08 2.28D-05. 17 vectors produced by pass 5 Test12= 5.95D-15 2.56D-09 XBig12= 8.40D-12 4.19D-07. 3 vectors produced by pass 6 Test12= 5.95D-15 2.56D-09 XBig12= 6.09D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 200 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.341 -0.023 37.456 0.162 -1.485 29.043 41.435 0.064 41.550 -0.266 -2.938 35.881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT842.900S Thu Apr 20 22:59:30 2023 -19.12668 -19.12668 -19.12477 -19.12477 -1.02761 -1.01526 -1.01318 -1.00120 -0.55398 -0.54103 -0.53750 -0.52799 -0.43223 -0.40397 -0.39758 -0.36814 -0.32859 -0.32809 -0.31677 -0.31594 0.00829 0.04165 0.04454 0.06682 0.11691 0.11736 0.14352 0.14388 0.14515 0.14912 0.16262 0.19404 0.20153 0.20420 0.24280 0.24498 0.24622 0.24733 0.26503 0.28451 0.29699 0.30482 0.36507 0.36728 0.48736 0.48906 0.49569 0.50547 0.56215 0.57844 0.59802 0.60761 0.90154 0.94421 0.94973 0.96115 0.97706 0.98974 1.03221 1.03484 1.05279 1.07796 1.07991 1.08939 1.22626 1.23165 1.24765 1.28686 1.29237 1.32699 1.33050 1.35218 1.37937 1.37997 1.40163 1.44259 1.57254 1.57979 1.59900 1.63210 1.67305 1.71842 1.78724 1.81281 2.00893 2.01876 2.01945 2.02648 2.28496 2.29434 2.30811 2.32614 2.46184 2.46196 2.49211 2.49993 2.67936 2.68594 2.69640 2.70028 3.07787 3.09651 3.09745 3.12098 3.13709 3.15968 3.17865 3.21148 3.29994 3.30739 3.31793 3.32451 3.67138 3.67758 3.71759 3.71816 3.87770 3.89215 3.90457 3.90865 4.94725 4.96056 4.98885 4.99620 5.35493 5.37221 5.37860 5.40755 5.62917 5.63262 5.64741 5.68056 49.85352 49.87645 49.88039 49.91993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.670551 0.403568 0.267621 0.271927 -0.670547 0.403584 -0.678661 0.406066 0.267604 0.271953 -0.678641 0.406076 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 O O O O 0.000639 0.000641 -0.000643 -0.000637 -0.00000 -4.89614287e-04 1.44118004e-04 -4.48423379e-05 3.73410040e+01 -2.30818585e-02 3.74560062e+01 1.61732157e-01 -1.48502804e+00 2.90431817e+01 -6.1251 -3.5829 -0.0009 -0.0002 0.0007 0.4835 35.1103 84.6621 193.5809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1103 84.6619 193.5808 215.0638 216.8923 250.1541 254.0208 260.4116 263.2933 277.8837 403.6737 415.9790 518.7079 569.4862 692.3683 774.1171 860.7521 980.6525 1646.0453 1647.4013 1674.5000 1689.0000 3370.4366 3457.6529 3475.1894 3504.1626 3887.9524 3888.4856 3890.3775 3890.9261 3.7297 8.4940 1.0546 1.1056 5.7744 1.3486 3.9450 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-0.293416 9 0.736499e+00 -0.132828 -0.305847 10 0.692648e+00 -0.159488 -0.367234 11 0.440345e+00 -0.356207 -0.820198 12 0.423404e+00 -0.373245 -0.859428 13 0.311552e+00 -0.506469 -1.166188 14 0.270390e+00 -0.568010 -1.307891 0.682898e+03 2.834356 6.526345 1 0.641621e+01 0.807279 1.858828 2 0.298162e+01 0.474453 1.092468 3 0.164722e+01 0.216751 0.499088 4 0.154852e+01 0.189917 0.437300 5 0.154110e+01 0.187829 0.432493 6 0.142662e+01 0.154309 0.355310 7 0.141546e+01 0.150898 0.347455 8 0.139782e+01 0.145452 0.334916 9 0.139019e+01 0.143073 0.329437 10 0.135426e+01 0.131702 0.303256 11 0.116626e+01 0.066796 0.153803 12 0.115519e+01 0.062653 0.144263 13 0.108912e+01 0.037077 0.085372 14 0.106843e+01 0.028745 0.066189 0.100000e+01 0.000000 0.000000 0.240345e+08 7.380835 16.995000 0.177001e+06 5.247976 12.083911 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 0.0004 -0.0001 0.0013 -22.1137 -21.9966 -27.5109 0.1879 -0.8911 -9.9439 1.7600 1.8771 -3.6371 0.1879 -0.8911 -9.9439 -0.0174 0.0082 0.0002 -0.0138 -0.0031 -0.0014 0.0087 -0.0007 0.0000 -0.0051 -295.6412 -293.4364 -31.3004 16.1252 -11.9165 -11.5762 -41.4206 -0.6855 -7.8947 -81.4097 -59.2478 -58.4137 -37.8289 4.2613 -0.6340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.8887124 4.799E-9 8.603E-6 0.0986195 0.108384 -305.7803284 -305.7793842 -305.8237109 0.5779321,0.7974933,-1.3754255,0.597598,-5.387036,5.4583113 C01 [X(H8O4)] 0.0004228 0.0002846 -0.0000525 -0.8890992 -0.0154213 -0.0506598 -0.0574103 -0.8437688 0.0695308 -0.0906926 0.0611408 -0.488804 0.6046283 0.2955524 0.0133115 0.2936707 0.5587095 -0.0274871 0.0269554 -0.0479894 0.2517985 0.3049756 0.0063627 0.0513479 0.0459508 0.2639194 -0.066288 0.0824866 -0.0355047 0.2367777 0.2496872 -0.0535909 -0.0643946 -0.005878 0.2957156 -0.0495839 -0.0370646 -0.0801181 0.252216 -0.8891756 -0.0153487 -0.0505143 -0.0572899 -0.8438068 0.0695505 -0.0905091 0.0611497 -0.4886545 0.6045979 0.2955052 0.0132051 0.2936152 0.5587328 -0.0275889 0.0268423 -0.0481084 0.2517571 -0.8269948 0.0749087 0.1322882 0.0357266 -0.890762 0.0448229 0.1096634 0.0772135 -0.5171126 0.5568464 -0.3077326 -0.0818775 -0.3120135 0.6162662 0.0290821 -0.0913106 0.0253431 0.264979 0.3050735 0.0063329 0.0513019 0.0458919 0.2639489 -0.0663034 0.0824333 -0.0354995 0.2366592 0.2496609 -0.0536761 -0.0643577 -0.0059333 0.29562 -0.0496185 -0.0370594 -0.0801465 0.2523564 -0.8270693 0.0747951 0.1323501 0.0356538 -0.8908811 0.0446959 0.1097036 0.0770574 -0.5169395 0.556869 -0.3076874 -0.082001 -0.311984 0.6163063 0.0291875 -0.0914484 0.0254622 0.2649668 37.2507818|0.1082373|37.2267099|-1.7315992|1.348377|29.3627003 0.000000553 0.000015012 -0.000008526 0.000002029 -0.000002486 -0.000004212 0.000007285 -0.000013336 0.000005295 0.000005175 0.000003321 -0.000008928 -0.000000732 -0.000015240 0.000010319 -0.000002741 0.000001697 0.000004989 0.000011880 0.000002793 -0.000019873 -0.000004648 0.000000856 0.000007410 -0.000007708 0.000013867 -0.000006486 -0.000007364 -0.000004389 0.000009471 -0.000007895 -0.000002894 0.000018776 0.000004165 0.000000798 -0.000008234 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] RB3LYP 6-311+G(d,p) SP #PB3LYP 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.4933641578 12 12 12 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) -0.0075514685 0.000000 0.983403 0.000000 0.961092 1.557410 0.000000 3.421401 2.461799 3.723598 0.000000 3.862067 3.388379 4.564699 3.206364 0.000000 3.388392 3.159259 4.106955 3.668617 0.983402 0.000000 2.724438 3.048037 3.355750 4.588384 2.735650 1.774387 0.000000 1.756139 2.214143 2.400401 4.117707 3.037357 2.222564 0.984116 0.000000 4.564288 4.106564 5.347994 3.868378 0.961094 1.557396 3.238610 3.659236 0.000000 3.206431 3.668820 3.868451 5.390723 3.421622 2.461984 0.960952 1.557150 3.723775 0.000000 2.735671 1.774402 3.238697 0.960953 2.724442 3.048066 3.859698 3.366302 3.355518 4.588795 0.000000 3.037347 2.222545 3.659452 1.557141 1.756137 2.214155 3.366275 3.115043 2.400211 4.118067 0.984117 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.2815,1.4418,.0875;-.3039,1.548,.0816;-1.6244,2.0439,-.5785;2.076,1.6309,-.5426;1.2815,-1.4419,-.0872;.3039,-1.548,-.0815;-1.4488,-1.2716,-.0909;-1.5294,-.2924,-.0355;1.6242,-2.0435,.5794;-2.0765,-1.6311,.5418;1.4489,1.2716,.0906;1.5294,.2923,.0354; 3.6410107 3.6025696 1.8329464 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= 136 RedAO= T EigKep= 8.21D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.888712399669 -305.888712400 1 3.049184214162e+02 -1.006732386300e+03 2.544394397953e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. PT25.100S Thu Apr 20 22:59:38 2023 -19.12669 -19.12668 -19.12477 -19.12477 -1.02761 -1.01526 -1.01319 -1.00120 -0.55398 -0.54103 -0.53750 -0.52799 -0.43223 -0.40398 -0.39758 -0.36814 -0.32859 -0.32809 -0.31677 -0.31594 0.00829 0.04165 0.04454 0.06682 0.11691 0.11736 0.14352 0.14388 0.14515 0.14912 0.16262 0.19404 0.20153 0.20420 0.24280 0.24498 0.24622 0.24733 0.26503 0.28451 0.29698 0.30482 0.36507 0.36728 0.48736 0.48906 0.49569 0.50547 0.56215 0.57844 0.59802 0.60761 0.90154 0.94421 0.94973 0.96115 0.97706 0.98974 1.03221 1.03484 1.05279 1.07796 1.07991 1.08939 1.22626 1.23165 1.24765 1.28686 1.29237 1.32699 1.33050 1.35218 1.37937 1.37997 1.40163 1.44259 1.57254 1.57979 1.59900 1.63210 1.67305 1.71842 1.78724 1.81281 2.00893 2.01876 2.01945 2.02648 2.28496 2.29434 2.30811 2.32614 2.46184 2.46196 2.49211 2.49993 2.67936 2.68594 2.69640 2.70028 3.07787 3.09651 3.09745 3.12097 3.13709 3.15968 3.17865 3.21148 3.29994 3.30739 3.31793 3.32451 3.67138 3.67758 3.71759 3.71816 3.87770 3.89215 3.90457 3.90865 4.94725 4.96056 4.98885 4.99620 5.35493 5.37221 5.37860 5.40755 5.62917 5.63262 5.64741 5.68056 49.85352 49.87645 49.88039 49.91993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.670551 0.403568 0.267621 0.271928 -0.670547 0.403584 -0.678662 0.406066 0.267604 0.271953 -0.678642 0.406077 -0.00000 -0.0012 0.0004 -0.0001 0.0013 -22.1137 -21.9966 -27.5108 0.1879 -0.8911 -9.9439 1.7600 1.8771 -3.6371 0.1879 -0.8911 -9.9439 -0.0174 0.0082 0.0002 -0.0138 -0.0031 -0.0014 0.0087 -0.0007 0.0000 -0.0051 -295.6410 -293.4362 -31.3004 16.1253 -11.9165 -11.5762 -41.4206 -0.6855 -7.8947 -81.4096 -59.2478 -58.4137 -37.8289 4.2613 -0.6340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Wavefunction 4H2O-solo/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.8887124 RMSD=7.220e-09 Dipole=0.0004225,0.0002844,-0.0000532 Quadrupole=0.5779337,0.7974939,-1.3754276,0.5976002,-5.3870379,5.4583153 PG=C01 [X(H8O4)] 0 1.9302351244 0.0485320677 -0.0260887101 0 1.3803366705 -0.7663819691 -0.0507352791 0 2.5698197487 -0.0333997319 -0.7387710657 0 -0.1287587783 -2.5988540673 -0.7027555718 0 -1.9302514548 -0.0486360673 0.0264771602 0 -1.3803679487 0.7662933103 0.0509070764 0 -0.0401698663 1.9290674585 0.034362262 0 0.7612886783 1.3587322778 0.0049414563 0 -2.5693399957 0.0331510162 0.7396236822 0 0.1288542032 2.5992443987 0.7019864017 0 0.0401332318 -1.9291788102 -0.0345937159 0 -0.7613044415 -1.3588228615 -0.004974733 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 141.4933641578 12 12 12 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) -0.0075514685 0.000000 0.983403 0.000000 0.961092 1.557410 0.000000 3.421401 2.461799 3.723598 0.000000 3.862067 3.388379 4.564699 3.206364 0.000000 3.388392 3.159259 4.106955 3.668617 0.983402 0.000000 2.724438 3.048037 3.355750 4.588384 2.735650 1.774387 0.000000 1.756139 2.214143 2.400401 4.117707 3.037357 2.222564 0.984116 0.000000 4.564288 4.106564 5.347994 3.868378 0.961094 1.557396 3.238610 3.659236 0.000000 3.206431 3.668820 3.868451 5.390723 3.421622 2.461984 0.960952 1.557150 3.723775 0.000000 2.735671 1.774402 3.238697 0.960953 2.724442 3.048066 3.859698 3.366302 3.355518 4.588795 0.000000 3.037347 2.222545 3.659452 1.557141 1.756137 2.214155 3.366275 3.115043 2.400211 4.118067 0.984117 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.2815,1.4418,.0875;-.3039,1.548,.0816;-1.6244,2.0439,-.5785;2.076,1.6309,-.5426;1.2815,-1.4419,-.0872;.3039,-1.548,-.0815;-1.4488,-1.2716,-.0909;-1.5294,-.2924,-.0355;1.6242,-2.0435,.5794;-2.0765,-1.6311,.5418;1.4489,1.2716,.0906;1.5294,.2923,.0354; 3.6410107 3.6025696 1.8329464 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= 136 RedAO= T EigKep= 8.21D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.888712399669 -305.888712400 1 3.049184214162e+02 -1.006732386300e+03 2.544394397953e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 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. 1 Singlet-A 7.7671 159.63 0.0817 0.000 18 23 -0.11295 19 22 0.15908 20 21 0.67115 -305.603277803 2 Singlet-A 7.7976 159.00 0.0000 0.000 17 23 -0.11202 19 21 0.67151 20 22 0.15525 3 Singlet-A 8.0407 154.20 0.0000 0.000 17 22 0.16171 18 21 0.64991 20 23 -0.19905 4 Singlet-A 8.1141 152.80 0.1658 0.000 17 21 0.64053 18 22 0.15914 19 23 -0.20982 20 24 0.11228 5 Singlet-A 8.7467 141.75 0.0000 0.000 17 22 -0.11686 18 24 0.14284 19 21 -0.18806 20 22 0.63381 6 Singlet-A 8.7623 141.50 0.0026 0.000 17 24 0.15964 18 23 -0.14194 19 22 0.61282 19 23 -0.16616 20 21 -0.20314 7 Singlet-A 8.7786 141.24 0.0000 0.000 16 21 0.17299 17 22 -0.16211 17 23 0.10947 18 21 0.24542 19 24 -0.22390 20 23 0.55408 8 Singlet-A 8.8304 140.41 0.0077 0.000 17 21 0.28603 18 22 -0.18938 19 22 0.14661 19 23 0.54105 20 24 -0.23998 9 Singlet-A 9.1068 136.15 0.0000 0.000 17 22 0.58310 17 23 0.10378 19 24 0.14782 20 22 0.19479 20 23 0.25361 10 Singlet-A 9.1277 135.83 0.0222 0.000 18 22 0.59434 19 22 0.14224 19 23 0.28636 20 24 0.15800 11 Singlet-A 9.1661 135.26 0.0000 0.000 16 21 0.40470 17 23 0.50537 20 23 -0.22748 12 Singlet-A 9.2103 134.61 0.0225 0.000 17 24 -0.12596 18 23 0.63891 19 22 0.18218 19 23 -0.12941 13 Singlet-A 9.2782 133.63 0.0000 0.000 16 21 0.53162 17 22 0.12106 17 23 -0.39360 19 24 0.11405 20 22 -0.12702 14 Singlet-A 9.5925 129.25 0.0089 0.000 18 22 -0.24124 18 23 0.13027 19 23 0.16907 20 24 0.61724 15 Singlet-A 9.6249 128.82 0.0000 0.000 17 22 -0.25437 17 23 0.10741 19 24 0.62732 20 23 0.15803 16 Singlet-A 9.8685 125.64 0.0000 0.000 17 23 0.16783 18 24 0.65945 20 22 -0.10882 17 Singlet-A 9.8730 125.58 0.0309 0.000 15 21 0.22806 16 23 0.19377 17 24 0.59296 18 23 0.14379 19 22 -0.11965 18 Singlet-A 9.9711 124.34 0.1094 0.000 15 21 0.55760 16 23 0.28279 17 24 -0.28564 19 Singlet-A 10.0700 123.12 0.1990 0.000 14 21 -0.44947 16 22 0.50679 20 Singlet-A 10.3872 119.36 0.0075 0.000 14 21 -0.20046 15 21 -0.33462 16 22 -0.26884 16 23 0.50487 PT1042.099S Thu Apr 20 23:04:00 2023 -19.12669 -19.12668 -19.12477 -19.12477 -1.02761 -1.01526 -1.01319 -1.00120 -0.55398 -0.54103 -0.53750 -0.52799 -0.43223 -0.40398 -0.39758 -0.36814 -0.32859 -0.32809 -0.31677 -0.31594 0.00829 0.04165 0.04454 0.06682 0.11691 0.11736 0.14352 0.14388 0.14515 0.14912 0.16262 0.19404 0.20153 0.20420 0.24280 0.24498 0.24622 0.24733 0.26503 0.28451 0.29698 0.30482 0.36507 0.36728 0.48736 0.48906 0.49569 0.50547 0.56215 0.57844 0.59802 0.60761 0.90154 0.94421 0.94973 0.96115 0.97706 0.98974 1.03221 1.03484 1.05279 1.07796 1.07991 1.08939 1.22626 1.23165 1.24765 1.28686 1.29237 1.32699 1.33050 1.35218 1.37937 1.37997 1.40163 1.44259 1.57254 1.57979 1.59900 1.63210 1.67305 1.71842 1.78724 1.81281 2.00893 2.01876 2.01945 2.02648 2.28496 2.29434 2.30811 2.32614 2.46184 2.46196 2.49211 2.49993 2.67936 2.68594 2.69640 2.70028 3.07787 3.09651 3.09745 3.12097 3.13709 3.15968 3.17865 3.21148 3.29994 3.30739 3.31793 3.32451 3.67138 3.67758 3.71759 3.71816 3.87770 3.89215 3.90457 3.90865 4.94725 4.96056 4.98885 4.99620 5.35493 5.37221 5.37860 5.40755 5.62917 5.63262 5.64741 5.68056 49.85352 49.87645 49.88039 49.91993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.670551 0.403568 0.267621 0.271928 -0.670547 0.403584 -0.678662 0.406066 0.267604 0.271953 -0.678642 0.406077 -0.00000 -0.0012 0.0004 -0.0001 0.0013 -22.1137 -21.9966 -27.5108 0.1879 -0.8911 -9.9439 1.7600 1.8771 -3.6371 0.1879 -0.8911 -9.9439 -0.0174 0.0082 0.0002 -0.0138 -0.0031 -0.0014 0.0087 -0.0007 0.0000 -0.0051 -295.6410 -293.4362 -31.3004 16.1253 -11.9165 -11.5762 -41.4206 -0.6855 -7.8947 -81.4096 -59.2478 -58.4137 -37.8289 4.2613 -0.6340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Electronic spectrum 4H2O-solo/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.8887124 RMSD=7.220e-09 PG=C01 [X(H8O4)] 0 1.9302351244 0.0485320677 -0.0260887101 0 1.3803366705 -0.7663819691 -0.0507352791 0 2.5698197487 -0.0333997319 -0.7387710657 0 -0.1287587783 -2.5988540673 -0.7027555718 0 -1.9302514548 -0.0486360673 0.0264771602 0 -1.3803679487 0.7662933103 0.0509070764 0 -0.0401698663 1.9290674585 0.034362262 0 0.7612886783 1.3587322778 0.0049414563 0 -2.5693399957 0.0331510162 0.7396236822 0 0.1288542032 2.5992443987 0.7019864017 0 0.0401332318 -1.9291788102 -0.0345937159 0 -0.7613044415 -1.3588228615 -0.004974733 Gaussian 16 20-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9302,.0485,-.0261;1.3803,-.7664,-.0507;2.5698,-.0334,-.7388;-.1288,-2.5989,-.7028;-1.9303,-.0486,.0265;-1.3804,.7663,.0509;-.0402,1.9291,.0344;.7613,1.3587,.0049;-2.5693,.0332,.7396;.1289,2.5992,.702;.0401,-1.9292,-.0346;-.7613,-1.3588,-.005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 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 0 1 1 1 0 1 0 1 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 252 A 228 A 228 320 252 20 20 141.4933641578 12 12 12 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) -0.0075514685 0.000000 0.983403 0.000000 0.961092 1.557410 0.000000 3.421401 2.461799 3.723598 0.000000 3.862067 3.388379 4.564699 3.206364 0.000000 3.388392 3.159259 4.106955 3.668617 0.983402 0.000000 2.724438 3.048037 3.355750 4.588384 2.735650 1.774387 0.000000 1.756139 2.214143 2.400401 4.117707 3.037357 2.222564 0.984116 0.000000 4.564288 4.106564 5.347994 3.868378 0.961094 1.557396 3.238610 3.659236 0.000000 3.206431 3.668820 3.868451 5.390723 3.421622 2.461984 0.960952 1.557150 3.723775 0.000000 2.735671 1.774402 3.238697 0.960953 2.724442 3.048066 3.859698 3.366302 3.355518 4.588795 0.000000 3.037347 2.222545 3.659452 1.557141 1.756137 2.214155 3.366275 3.115043 2.400211 4.118067 0.984117 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:-1.2815,1.4418,.0875;-.3039,1.548,.0816;-1.6244,2.0439,-.5785;2.076,1.6309,-.5426;1.2815,-1.4419,-.0872;.3039,-1.548,-.0815;-1.4488,-1.2716,-.0909;-1.5294,-.2924,-.0355;1.6242,-2.0435,.5794;-2.0765,-1.6311,.5418;1.4489,1.2716,.0906;1.5294,.2923,.0354; 3.6410107 3.6025696 1.8329464 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= 228 RedAO= T EigKep= 5.74D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 252 252 252 252 252 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.891980806943 -305.901917518379 -0.009936711437 -305.901987877286 -0.000070358907 -305.902026068662 -0.000038191376 -305.902036572300 -0.000010503638 -305.902036628344 -0.000000056044 -305.902036630161 -0.000000001817 -305.902036630255 -0.000000000094 -305.902036630322 -0.000000000066 -305.902036630 9 3.048815289247e+02 -1.006763439971e+03 2.544940617266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1310601403 LenY= 1310537458 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. PT208.800S Thu Apr 20 23:05:14 2023 -19.12594 -19.12594 -19.12400 -19.12400 -1.02554 -1.01318 -1.01106 -0.99904 -0.55182 -0.53893 -0.53528 -0.52594 -0.43191 -0.40394 -0.39753 -0.36863 -0.32841 -0.32763 -0.31677 -0.31587 0.00751 0.04063 0.04359 0.06589 0.11615 0.11717 0.14266 0.14295 0.14454 0.14910 0.16090 0.19208 0.19895 0.20285 0.23914 0.24230 0.24268 0.24509 0.25891 0.28446 0.29223 0.29954 0.35658 0.35927 0.46790 0.47135 0.47413 0.48757 0.49681 0.52840 0.54113 0.54875 0.57406 0.60557 0.67097 0.69090 0.69759 0.71230 0.72536 0.77251 0.78480 0.80107 0.81672 0.83328 0.83348 0.83747 0.86539 0.88629 0.89033 0.93189 0.93362 0.96802 0.98292 0.99746 1.02008 1.04568 1.05817 1.08522 1.10372 1.11193 1.11309 1.12786 1.13004 1.15351 1.20319 1.20352 1.22166 1.23261 1.24287 1.24862 1.32627 1.33590 1.37128 1.41105 1.43162 1.46364 1.48308 1.53022 1.54872 1.54961 1.58200 1.60157 1.65770 1.70119 1.72102 1.77915 1.84277 1.89503 2.12444 2.13963 2.15282 2.24942 2.66958 2.69496 2.72085 2.72257 2.74897 2.79632 2.82063 2.90125 3.02802 3.08636 3.13105 3.15512 3.15546 3.21503 3.23951 3.28665 3.31512 3.33987 3.36642 3.38081 3.40880 3.41654 3.42988 3.47517 3.48351 3.49036 3.50045 3.54287 3.74561 3.76346 3.77865 3.80467 3.97962 4.00312 4.01452 4.04309 4.10338 4.13385 4.16436 4.17974 4.30867 4.32075 4.34149 4.34166 4.62701 4.63033 4.63215 4.64155 4.79780 4.81568 4.82331 4.85578 5.07598 5.09395 5.09522 5.09991 5.12217 5.12415 5.14018 5.15740 5.24508 5.25459 5.26154 5.28990 5.36091 5.37090 5.38262 5.38319 5.43880 5.45360 5.46457 5.46842 5.50152 5.55471 5.57643 5.58495 5.60350 5.64412 5.67330 5.73930 5.78139 5.78149 5.79282 5.84746 6.90510 6.97282 6.98172 6.98880 7.01011 7.02812 7.05462 7.09445 14.35433 14.35442 14.35965 14.36327 14.39078 14.40768 14.40913 14.41955 14.43614 14.44413 14.45252 14.47685 14.65698 14.65897 14.66636 14.66793 15.06136 15.06257 15.07048 15.07524 49.99258 49.99587 50.00157 50.01063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.672441 0.441245 0.227267 0.228837 -0.672455 0.441244 -0.679781 0.454878 0.227271 0.228838 -0.679810 0.454909 -0.00000 -0.0011 0.0003 -0.0001 0.0012 -21.9984 -21.8843 -27.2689 0.1764 -0.8826 -9.3483 1.7188 1.8329 -3.5517 0.1764 -0.8826 -9.3483 -0.0167 0.0079 0.0002 -0.0131 -0.0030 -0.0012 0.0085 -0.0008 -0.0001 -0.0049 -296.3386 -294.2870 -30.6718 14.8976 -12.0093 -10.4491 -39.5559 -0.6286 -7.3358 -80.2998 -58.5682 -57.6820 -36.4376 4.3323 -0.6380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 20-Apr-2023 0 Single Point 4H2O-solo/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9020366 RMSD=2.285e-09 Dipole=0.0003865,0.000263,-0.0000506 Quadrupole=0.5950433,0.7946919,-1.3897352,0.5611419,-5.0519573,5.1661873 PG=C01 [X(H8O4)] 0 1.9302351244 0.0485320677 -0.0260887101 0 1.3803366705 -0.7663819691 -0.0507352791 0 2.5698197487 -0.0333997319 -0.7387710657 0 -0.1287587783 -2.5988540673 -0.7027555718 0 -1.9302514548 -0.0486360673 0.0264771602 0 -1.3803679487 0.7662933103 0.0509070764 0 -0.0401698663 1.9290674585 0.034362262 0 0.7612886783 1.3587322778 0.0049414563 0 -2.5693399957 0.0331510162 0.7396236822 0 0.1288542032 2.5992443987 0.7019864017 0 0.0401332318 -1.9291788102 -0.0345937159 0 -0.7613044415 -1.3588228615 -0.004974733