Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF3 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6283,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214700/Gau-23799.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214700/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/gas/CONF3/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 3Agua-BF3/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 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 -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 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.3836 1.3618 1.3775 1.5859 0.9984 0.998 1.6288 1.6376 0.9608 0.9611 0.9637 0.9633 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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 10 11 11 8 13 13 112.3595 112.1524 106.3925 114.147 105.8546 105.1336 113.8338 111.7733 112.1794 164.8769 109.0399 99.0161 105.2831 109.8183 99.7674 105.33 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 A17 A18 5 5 6 6 12 12 4 4 -1 -2 168.7063 estimate D2E/DX2|estimate D2E/DX2 184.6142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 1 1 7 7 1 6 5 5 7 1 1 1 1 1 1 5 5 5 5 5 5 7 7 9 5 5 5 5 5 5 12 12 12 12 7 7 9 9 10 6 7 6 7 6 7 8 13 8 13 9 9 10 11 11 -97.613 30.766 142.667 -88.954 21.5128 149.8918 -105.5653 2.8349 125.8065 -125.7933 6.6161 135.8683 75.2636 -34.4362 -105.4359 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 197 A 190 A 300 197 354.2773352821 13 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= 190 RedAO= T EigKep= 2.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 19 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00124 0.00372 0.01243 0.01724 0.02196 0.02485 0.02852 0.04501 0.04651 0.06937 0.08473 0.11972 0.12320 0.12770 0.13246 0.13383 0.14457 0.20326 0.22498 0.24737 0.26369 0.35923 0.39109 0.43941 0.48154 0.49372 0.50655 0.52641 0.54792 0.55082 0.55376 0.57457 -1.70641994e-07 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.64229 2.57431 2.63110 3.01124 1.88114 1.88069 3.14604 3.15241 1.81857 1.81891 1.83237 1.83171 1.96932 1.95660 1.83827 1.99362 1.86675 1.82335 1.94652 1.93290 1.94218 2.80451 2.15105 1.66821 1.86493 2.16797 1.66943 1.86656 2.82355 3.13490 -1.77929 0.39388 2.40464 -1.70538 0.28497 2.45814 -2.10258 -0.17386 2.07577 -2.27869 -0.15563 2.02000 1.95232 -0.04351 -1.89661 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00011 -0.00003 0.00002 0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00008 0.00009 -0.00003 -0.00001 0.00035 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00000 0.00011 -0.00009 -0.00007 -0.00008 -0.00021 0.00009 -0.00006 0.00028 -0.00004 -0.00001 -0.00062 -0.00032 -0.00007 -0.00016 0.00008 0.00159 0.00149 0.00167 0.00157 0.00161 0.00151 -0.00013 -0.00071 0.00009 -0.00049 -0.00183 -0.00202 0.00115 0.00108 -0.00009 -0.00004 0.00006 -0.00002 -0.00000 -0.00009 -0.00002 0.00068 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00004 -0.00006 -0.00000 -0.00001 0.00012 0.00031 0.00013 -0.00063 -0.00029 0.00010 0.00003 -0.00038 -0.00026 -0.00002 -0.00009 0.00009 -0.00066 -0.00017 -0.00067 -0.00018 -0.00059 -0.00011 0.00079 0.00042 0.00023 -0.00014 -0.00063 -0.00015 0.00072 0.00072 -0.00000 -0.00007 0.00009 -0.00010 0.00008 -0.00012 -0.00003 0.00104 0.00027 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00010 0.00003 0.00006 -0.00009 -0.00009 0.00004 0.00011 0.00022 -0.00068 -0.00001 0.00007 0.00002 -0.00100 -0.00059 -0.00010 -0.00026 0.00017 0.00093 0.00132 0.00100 0.00139 0.00102 0.00141 0.00066 -0.00029 0.00032 -0.00063 -0.00246 -0.00217 0.00187 0.00180 -0.00009 2.64222 2.57440 2.63100 3.01132 1.88102 1.88067 3.14707 3.15269 1.81858 1.81891 1.83237 1.83172 1.96928 1.95670 1.83830 1.99368 1.86666 1.82326 1.94656 1.93301 1.94240 2.80383 2.15104 1.66827 1.86494 2.16698 1.66884 1.86646 2.82330 3.13508 -1.77836 0.39520 2.40563 -1.70399 0.28599 2.45954 -2.10192 -0.17414 2.07609 -2.27932 -0.15809 2.01783 1.95419 -0.04171 -1.89670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.001464 0.000633 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.437535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.3982 1.3623 1.3923 1.5935 0.9955 0.9952 1.6648 1.6682 0.9623 0.9625 0.9696 0.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 10 11 11 8 13 13 112.8335 112.1048 105.3251 114.2261 106.9567 104.4702 111.5275 110.747 111.2789 160.6868 123.2461 95.5813 106.8524 124.2156 95.6512 106.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 5 6 12 4 -1 161.7777 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 1 6 5 5 1 1 1 1 1 1 5 5 5 5 5 5 7 7 5 5 5 5 5 5 12 12 12 12 7 7 9 9 6 7 6 7 6 7 8 13 8 13 9 9 10 11 -101.9459 22.5676 137.7754 -97.711 16.3273 140.8408 -120.4689 -9.9612 118.9331 -130.5592 -8.9172 115.7376 111.8599 -2.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0111283012 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0338,-.7869,.1507;-1.3035,-.8295,-.3972;.0133,-1.3423,1.3931;.9227,-1.2656,-.7172;.3171,.7471,.3483;.8719,1.132,-.3871;-.4984,1.2929,.5302;2.8082,1.5324,-1.2403;-2.024,1.8007,.8406;-2.2302,1.6284,1.7634;-2.5095,1.1334,.3429;1.9193,1.4453,-1.5945;1.9073,.5945,-2.0461; 0.000000 1.383566 0.000000 1.361792 2.280842 0.000000 1.377450 2.291040 2.299250 0.000000 1.585908 2.380722 2.355763 2.356501 0.000000 2.188930 2.929226 3.166787 2.420777 0.998362 0.000000 2.164590 2.452165 2.819769 3.181505 0.998049 1.656846 0.000000 3.923074 4.816212 4.796913 3.414327 3.057094 2.153457 3.758397 0.000000 3.336552 2.994895 3.786108 4.529087 2.614063 3.215737 1.637579 5.268046 0.000000 3.641196 3.401170 3.741017 4.946663 3.044307 3.807101 2.152281 5.866553 0.961119 0.000000 3.139027 2.419758 3.687350 4.319656 2.852854 3.459327 2.026054 5.562682 0.963653 1.529916 0.000000 3.441313 4.122516 4.508837 3.018603 2.613222 1.628809 3.222242 0.960819 4.648203 5.341078 4.844075 0.000000 3.240663 3.880284 4.378015 2.489079 2.878399 2.028134 3.593429 1.529871 5.024302 5.718408 5.050378 0.963297 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0948,-.8686,.0097;.8812,-.7226,1.1387;.7115,-1.599,-.9602;-1.1779,-1.298,.3151;-.0929,.585,-.596;-.9518,1.0225,-.3361;.6969,1.1671,-.4132;-3.0447,1.3735,-.7027;2.1569,1.7543,.04;2.8201,1.4693,-.5945;2.3026,1.2098,.8217;-2.4788,1.415,.0728;-2.7109,.6423,.5991; 2.0639478 1.6454036 1.1279516 -24.64224 -24.64072 -24.63120 -19.18593 -19.18582 -19.18253 -6.86114 -1.20252 -1.15953 -1.15384 -1.09118 -1.07715 -1.06520 -0.61548 -0.59365 -0.59038 -0.58557 -0.52839 -0.50280 -0.49826 -0.46140 -0.45180 -0.42886 -0.40910 -0.40698 -0.39210 -0.38561 -0.37673 -0.37165 -0.36623 -0.36164 -0.02793 -0.01090 0.03826 0.04815 0.07013 0.07326 0.08875 0.10284 0.11457 0.13046 0.13981 0.14606 0.14928 0.16363 0.17885 0.19769 0.20482 0.21884 0.23396 0.24028 0.24785 0.25761 0.26035 0.27351 0.28242 0.29747 0.31305 0.32117 0.33156 0.33486 0.35216 0.37231 0.37609 0.38601 0.40484 0.43307 0.45219 0.45439 0.48923 0.50170 0.50867 0.52529 0.53866 0.54932 0.58128 0.61306 0.62411 0.74664 0.88311 0.88454 0.90581 0.93388 0.96042 0.97297 0.98535 1.01195 1.03132 1.06366 1.12731 1.21561 1.21769 1.26751 1.27004 1.29069 1.30757 1.34105 1.35109 1.36064 1.37676 1.38280 1.39399 1.41258 1.41708 1.44381 1.44988 1.46807 1.47874 1.50470 1.52072 1.54106 1.58463 1.64150 1.65161 1.69419 1.87474 1.92669 1.93536 1.94274 1.97964 2.00050 2.04222 2.05834 2.11169 2.21340 2.24204 2.26827 2.33600 2.36299 2.53472 2.54557 2.58242 2.62943 2.74930 2.76910 3.05261 3.06512 3.08288 3.11307 3.20039 3.22892 3.27195 3.28246 3.38756 3.57280 3.64523 3.75288 3.78017 3.79333 3.80656 3.81121 3.82596 3.82648 3.83510 3.84733 3.88805 3.89091 3.99153 4.00307 4.09850 4.28407 4.29666 4.38432 4.63909 4.64927 4.93493 4.95412 5.02833 5.33552 5.33815 5.41319 5.56098 5.56579 5.68347 6.29684 6.31223 6.33504 6.36909 6.38609 6.41509 6.43364 6.59357 6.60570 14.56410 49.82205 49.83684 49.91130 66.82606 66.84028 66.84468 1-A. -0.7635 3.8978 -0.8668 4.0653 -22.8611 -49.0574 -41.2838 0.8949 1.5873 -3.1021 14.8730 -11.3233 -3.5497 0.8949 1.5873 -3.1021 -6.4921 -11.6547 1.2967 -1.3075 14.1308 -11.5700 -2.2803 6.6397 -3.0676 2.4756 -360.9320 -463.3187 -127.1962 4.0994 12.6726 -10.4946 -17.3117 1.6818 -0.0701 -185.8269 -90.6816 -89.1994 -25.8398 9.3472 5.0974 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; 0.000000 1.398240 0.000000 1.362267 2.299818 0.000000 1.392320 2.314906 2.313203 0.000000 1.593477 2.381591 2.379313 2.363575 0.000000 2.166617 2.934955 3.145395 2.366346 0.995455 0.000000 2.157126 2.393465 2.894949 3.145092 0.995221 1.643307 0.000000 4.057272 4.898047 4.994860 3.414885 3.299686 2.345097 3.948979 0.000000 3.274524 2.756350 3.910415 4.396627 2.628093 3.193557 1.668186 5.376816 0.000000 3.904619 3.413815 4.268879 5.143402 3.283665 3.958163 2.338778 6.182368 0.962528 0.000000 2.917006 2.052463 3.584697 4.046566 2.775641 3.393821 2.009403 5.589863 0.969648 1.551716 0.000000 3.306871 4.006589 4.391833 2.749351 2.628825 1.664811 3.227087 0.962345 4.583995 5.437550 4.717053 0.000000 2.961139 3.704529 4.043677 2.056609 2.783588 2.007223 3.511889 1.552229 4.874918 5.743461 4.823152 0.969299 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0365,-.8443,.0123;.9361,-.6301,1.061;.4715,-1.783,-.8739;-1.2625,-1.0491,.4697;-.0317,.5403,-.7735;-.8562,1.0494,-.5455;.7858,1.0822,-.6045;-3.1169,1.6658,-.4531;2.2354,1.5817,.0526;3.0648,1.5794,-.4358;2.2928,.8689,.7074;-2.3465,1.4474,.0806;-2.5164,.581,.4806; 2.1580776 1.6677308 1.1641847 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 2.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 -3.00367144e-01 1.53349540e+00 -3.41036771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 0.001132851 -0.000711470 0.001429091 -0.008097017 0.003518529 -0.002541830 0.000018850 -0.002435742 0.006864508 0.006730967 0.000965966 -0.005347125 0.000218029 0.003316724 -0.000496439 -0.001270603 -0.001201809 0.001418864 0.001651519 -0.001068974 -0.000506059 0.003531696 0.001085135 0.000229214 0.001945265 0.001688076 -0.000650950 -0.001620965 0.000408418 0.003295865 -0.002054502 -0.003207556 -0.002260003 -0.001951076 0.001591745 0.000506110 -0.000235014 -0.003949042 -0.001941246 0.008097017 0.002849482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.106469317517 -554.106472236003 -0.000002918486 -554.106472223479 0.000000012525 -554.106472274233 -0.000000050755 -554.106472274514 -0.000000000281 -554.106472274546 -0.000000000032 -554.106472274550 -0.000000000003 -554.106472275 7 5.524752219366e+02 -2.030588985178e+03 5.671235791840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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) PT5032.200S Fri Sep 30 08:04:14 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.888145 -0.364169 -0.315127 -0.395806 -0.874920 0.508463 0.495824 0.286442 -0.550935 0.285168 0.293326 -0.555936 0.299526 -0.00000 -24.65304 -24.65087 -24.63894 -19.19254 -19.17472 -19.17380 -6.87371 -1.20874 -1.16825 -1.16130 -1.09101 -1.06431 -1.05889 -0.62108 -0.59466 -0.58317 -0.58062 -0.53438 -0.50863 -0.50468 -0.45659 -0.44324 -0.43030 -0.41630 -0.41380 -0.39733 -0.39314 -0.37427 -0.37219 -0.36930 -0.36430 -0.02179 -0.00360 0.04261 0.04599 0.06766 0.07068 0.10258 0.10481 0.12233 0.13521 0.13831 0.15469 0.15567 0.16268 0.18307 0.20018 0.20520 0.21280 0.22993 0.23560 0.24539 0.25842 0.26681 0.27154 0.28807 0.29602 0.30787 0.32621 0.33547 0.34017 0.35443 0.36527 0.38215 0.39589 0.41497 0.41723 0.44492 0.46041 0.47796 0.48269 0.51321 0.52211 0.54737 0.56581 0.57572 0.60190 0.64574 0.74846 0.87976 0.88357 0.92539 0.95688 0.95810 0.96916 0.98812 1.00600 1.02555 1.06457 1.11100 1.22829 1.24594 1.25187 1.27612 1.28015 1.28782 1.31130 1.33057 1.36741 1.37559 1.38172 1.39137 1.39970 1.41046 1.43936 1.44098 1.44849 1.46455 1.49978 1.53397 1.54318 1.56351 1.66196 1.69650 1.71447 1.83585 1.92085 1.95416 1.96506 1.99106 2.03168 2.06788 2.08075 2.09128 2.19124 2.23630 2.25123 2.30954 2.37340 2.46258 2.49164 2.58218 2.59422 2.69085 2.73534 3.05428 3.06963 3.09275 3.16952 3.22276 3.23041 3.27482 3.29572 3.36474 3.61170 3.65239 3.70803 3.77250 3.78832 3.80164 3.80499 3.81978 3.82787 3.83632 3.85163 3.87896 3.88164 3.98072 3.99107 4.08342 4.25827 4.27299 4.35565 4.62683 4.63493 4.92759 4.94070 5.02930 5.32465 5.32826 5.38850 5.56586 5.58479 5.65811 6.28973 6.30827 6.32811 6.36996 6.39342 6.41170 6.42522 6.59297 6.60228 14.53869 49.82113 49.83338 49.89831 66.81545 66.83229 66.83539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.908470 -0.387340 -0.270179 -0.428314 -0.825430 0.487867 0.476202 0.293028 -0.566326 0.289808 0.296493 -0.577491 0.303212 -0.00000 -1.21151383e-01 1.52099247e+00 -4.78976853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3079 3.8660 -1.2174 4.0648 -20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679 15.9123 -9.7637 -6.1486 -0.1925 0.9770 -4.3679 -1.7186 -2.9645 2.0717 -3.9376 24.4694 -12.0034 -0.2888 3.3363 -4.7235 0.8571 -298.1296 -423.4377 -130.5825 -6.8825 5.6314 -10.2440 -24.4364 0.2586 -0.5522 -142.9007 -105.1920 -88.9928 -28.7869 5.7201 3.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1064723 2.742E-9 3.008E-5 7.980811,-6.0113278,-1.9694831,1.1630957,-7.3125834,3.3448644 C01 [X(B1F3H6O3)] 0.2810258 1.5729519 0.0660404 0.000003663 0.000038445 0.000014755 -0.000007004 -0.000003477 -0.000000721 0.000003184 -0.000012834 -0.000001064 0.000009823 -0.000014247 -0.000009984 -0.000047306 -0.000048685 -0.000050506 -0.000021443 -0.000009584 0.000044641 0.000072082 0.000077277 0.000065645 -0.000002723 0.000000230 0.000016999 -0.000034012 -0.000040202 -0.000037433 0.000015958 0.000002121 0.000004682 -0.000008534 0.000008828 -0.000002120 0.000017847 -0.000002423 -0.000049899 -0.000001534 0.000004551 0.000005006 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-BF3/ CONF3 gas EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; Optimization 3Agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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/3H2O/3Agua-BF3/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 12 9 12 10 11 13 1.3982 1.3623 1.3923 1.5935 0.9955 0.9952 1.6648 1.6682 0.9623 0.9625 0.9696 0.9693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 8 1 1 1 1 1 1 5 5 5 7 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 9 10 11 11 8 13 13 112.8335 112.1048 105.3251 114.2261 106.9567 104.4702 111.5275 110.747 111.2789 160.6868 123.2461 95.5813 106.8524 124.2156 95.6512 106.946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A17 A18 5 5 6 6 12 12 4 4 -1 -2 161.7777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2 2 3 3 4 4 1 1 7 7 1 6 5 5 7 1 1 1 1 1 1 5 5 5 5 5 5 7 7 9 5 5 5 5 5 5 12 12 12 12 7 7 9 9 10 6 7 6 7 6 7 8 13 8 13 9 9 10 11 11 -101.9459 22.5676 137.7754 -97.711 16.3273 140.8408 -120.4689 -9.9612 118.9331 -130.5592 -8.9172 115.7376 111.8599 -2.4929 -108.6678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00056 0.00302 0.00572 0.00984 0.01313 0.01562 0.01908 0.02175 0.02419 0.02679 0.02936 0.03967 0.05874 0.08449 0.09349 0.09785 0.10493 0.11156 0.12152 0.17790 0.20509 0.26327 0.32110 0.37191 0.41764 0.42481 0.46691 0.47383 0.50855 0.51089 0.53971 0.54032 Angle between quadratic step and forces= 69.39 degrees. 1 2 3 0.00161361 0.00000887 0.00000000 0.00001273 0.00000040 0.00000040 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.64229 2.57431 2.63110 3.01124 1.88114 1.88069 3.14604 3.15241 1.81857 1.81891 1.83237 1.83171 1.96932 1.95660 1.83827 1.99362 1.86675 1.82335 1.94652 1.93290 1.94218 2.80451 2.15105 1.66821 1.86493 2.16797 1.66943 1.86656 2.82355 3.13490 -1.77929 0.39388 2.40464 -1.70538 0.28497 2.45814 -2.10258 -0.17386 2.07577 -2.27869 -0.15563 2.02000 1.95232 -0.04351 -1.89661 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00011 -0.00003 0.00002 0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00003 -0.00000 -0.00014 -0.00011 -0.00010 0.00135 0.00168 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 0.00030 0.00003 -0.00005 -0.00016 0.00007 0.00098 0.00009 -0.00327 -0.00033 0.00026 0.00008 -0.00206 -0.00044 -0.00016 -0.00033 0.00027 0.00226 0.00316 0.00221 0.00311 0.00228 0.00318 0.00052 -0.00071 -0.00106 -0.00229 -0.00496 -0.00408 0.00358 0.00342 -0.00022 0.00000 0.00003 -0.00000 -0.00014 -0.00011 -0.00010 0.00135 0.00168 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 0.00030 0.00003 -0.00005 -0.00016 0.00007 0.00098 0.00009 -0.00327 -0.00033 0.00026 0.00008 -0.00206 -0.00044 -0.00017 -0.00033 0.00027 0.00226 0.00316 0.00221 0.00311 0.00228 0.00318 0.00052 -0.00071 -0.00106 -0.00229 -0.00496 -0.00408 0.00358 0.00342 -0.00022 2.64229 2.57434 2.63110 3.01109 1.88102 1.88060 3.14738 3.15409 1.81858 1.81890 1.83237 1.83170 1.96925 1.95656 1.83857 1.99365 1.86669 1.82319 1.94659 1.93388 1.94228 2.80124 2.15072 1.66847 1.86500 2.16591 1.66899 1.86639 2.82322 3.13517 -1.77703 0.39704 2.40684 -1.70227 0.28724 2.46131 -2.10206 -0.17457 2.07471 -2.28098 -0.16059 2.01592 1.95590 -0.04009 -1.89683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.004030 0.001610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.776014e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 356.8950113479 13 13 13 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) -0.0112995648 0.000000 1.398240 0.000000 1.362267 2.299818 0.000000 1.392320 2.314906 2.313203 0.000000 1.593477 2.381591 2.379313 2.363575 0.000000 2.166617 2.934955 3.145395 2.366346 0.995455 0.000000 2.157126 2.393465 2.894949 3.145092 0.995221 1.643307 0.000000 4.057272 4.898047 4.994860 3.414885 3.299686 2.345097 3.948979 0.000000 3.274524 2.756350 3.910415 4.396627 2.628093 3.193557 1.668186 5.376816 0.000000 3.904619 3.413815 4.268879 5.143402 3.283665 3.958163 2.338778 6.182368 0.962528 0.000000 2.917006 2.052463 3.584697 4.046566 2.775641 3.393821 2.009403 5.589863 0.969648 1.551716 0.000000 3.306871 4.006589 4.391833 2.749351 2.628825 1.664811 3.227087 0.962345 4.583995 5.437550 4.717053 0.000000 2.961139 3.704529 4.043677 2.056609 2.783588 2.007223 3.511889 1.552229 4.874918 5.743461 4.823152 0.969299 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0365,-.8443,.0123;.9361,-.6301,1.061;.4715,-1.783,-.8739;-1.2625,-1.0491,.4697;-.0317,.5403,-.7735;-.8562,1.0494,-.5455;.7858,1.0822,-.6045;-3.1169,1.6658,-.4531;2.2354,1.5817,.0526;3.0648,1.5794,-.4358;2.2928,.8689,.7074;-2.3465,1.4474,.0806;-2.5164,.581,.4806; 2.1580776 1.6677308 1.1641847 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= 190 RedAO= T EigKep= 2.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106472274544 -554.106472275 1 5.524752268245e+02 -2.030588988973e+03 5.671235780907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.93D+01 1.34D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.44D+00 2.06D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.79D-02 2.24D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 8.76D-05 1.33D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.66D-07 5.37D-05. 30 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 1.77D-10 1.78D-06. 4 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 1.54D-13 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 229 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.440 -0.116 38.017 -0.206 0.027 34.375 50.947 -0.153 44.186 -0.366 -0.609 42.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1519.600S Fri Sep 30 08:07:35 2022 -24.65304 -24.65087 -24.63894 -19.19254 -19.17472 -19.17380 -6.87371 -1.20874 -1.16825 -1.16130 -1.09101 -1.06431 -1.05889 -0.62108 -0.59466 -0.58317 -0.58062 -0.53438 -0.50863 -0.50468 -0.45659 -0.44324 -0.43030 -0.41630 -0.41380 -0.39733 -0.39314 -0.37427 -0.37219 -0.36930 -0.36430 -0.02179 -0.00360 0.04261 0.04599 0.06766 0.07068 0.10258 0.10481 0.12233 0.13521 0.13831 0.15469 0.15567 0.16268 0.18307 0.20018 0.20520 0.21280 0.22993 0.23560 0.24539 0.25842 0.26681 0.27154 0.28807 0.29602 0.30787 0.32621 0.33547 0.34017 0.35443 0.36527 0.38215 0.39589 0.41497 0.41723 0.44492 0.46041 0.47796 0.48269 0.51321 0.52211 0.54737 0.56581 0.57572 0.60190 0.64574 0.74846 0.87976 0.88357 0.92539 0.95688 0.95810 0.96916 0.98812 1.00600 1.02555 1.06457 1.11100 1.22829 1.24594 1.25187 1.27612 1.28015 1.28782 1.31130 1.33057 1.36741 1.37559 1.38172 1.39137 1.39970 1.41046 1.43936 1.44098 1.44849 1.46455 1.49978 1.53397 1.54318 1.56351 1.66196 1.69650 1.71447 1.83585 1.92085 1.95416 1.96506 1.99106 2.03168 2.06788 2.08075 2.09128 2.19124 2.23630 2.25123 2.30954 2.37340 2.46258 2.49164 2.58218 2.59422 2.69085 2.73534 3.05428 3.06963 3.09275 3.16952 3.22276 3.23041 3.27482 3.29572 3.36474 3.61170 3.65239 3.70803 3.77250 3.78832 3.80164 3.80499 3.81978 3.82787 3.83632 3.85163 3.87896 3.88164 3.98072 3.99107 4.08342 4.25827 4.27299 4.35565 4.62683 4.63493 4.92759 4.94070 5.02930 5.32465 5.32826 5.38850 5.56586 5.58479 5.65811 6.28973 6.30827 6.32811 6.36996 6.39342 6.41170 6.42522 6.59297 6.60228 14.53869 49.82113 49.83338 49.89831 66.81545 66.83229 66.83539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.908470 -0.387340 -0.270179 -0.428314 -0.825430 0.487867 0.476202 0.293028 -0.566326 0.289808 0.296493 -0.577491 0.303212 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.908470 -0.387340 -0.270179 -0.428314 0.138639 0.019975 0.018749 -0.00000 -1.21151398e-01 1.52099238e+00 -4.78976951e-01 4.54399780e+01 -1.16317459e-01 3.80171263e+01 -2.06308927e-01 2.65612592e-02 3.43754286e+01 -3.4264 -1.9886 -0.9981 -0.0015 0.0002 0.0005 17.4375 57.5331 141.6670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4233 57.5318 141.6669 148.8831 212.7475 219.9912 237.4047 240.9929 319.0174 325.3544 373.6083 386.5105 469.7028 475.9489 487.2762 536.2964 551.9582 682.4628 755.1913 850.2500 1030.6297 1051.8197 1205.0777 1295.5648 1616.1707 1620.7162 1685.7612 3232.5877 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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) 0 1-A -554.1064723 1.174E-9 3.009E-5 0.0882569 0.0991235 -554.0073487 -554.0064046 -554.0550988 7.9808116,-6.0113287,-1.9694829,1.1630959,-7.3125839,3.3448645 C01 [X(B1F3H6O3)] 0.2810259 1.5729518 0.0660405 1.9120076 -0.0019088 -0.0896264 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AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 197 A 190 A 190 300 197 31 31 356.8950113479 13 13 13 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) -0.0112995648 0.000000 1.398240 0.000000 1.362267 2.299818 0.000000 1.392320 2.314906 2.313203 0.000000 1.593477 2.381591 2.379313 2.363575 0.000000 2.166617 2.934955 3.145395 2.366346 0.995455 0.000000 2.157126 2.393465 2.894949 3.145092 0.995221 1.643307 0.000000 4.057272 4.898047 4.994860 3.414885 3.299686 2.345097 3.948979 0.000000 3.274524 2.756350 3.910415 4.396627 2.628093 3.193557 1.668186 5.376816 0.000000 3.904619 3.413815 4.268879 5.143402 3.283665 3.958163 2.338778 6.182368 0.962528 0.000000 2.917006 2.052463 3.584697 4.046566 2.775641 3.393821 2.009403 5.589863 0.969648 1.551716 0.000000 3.306871 4.006589 4.391833 2.749351 2.628825 1.664811 3.227087 0.962345 4.583995 5.437550 4.717053 0.000000 2.961139 3.704529 4.043677 2.056609 2.783588 2.007223 3.511889 1.552229 4.874918 5.743461 4.823152 0.969299 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0365,-.8443,.0123;.9361,-.6301,1.061;.4715,-1.783,-.8739;-1.2625,-1.0491,.4697;-.0317,.5403,-.7735;-.8562,1.0494,-.5455;.7858,1.0822,-.6045;-3.1169,1.6658,-.4531;2.2354,1.5817,.0526;3.0648,1.5794,-.4358;2.2928,.8689,.7074;-2.3465,1.4474,.0806;-2.5164,.581,.4806; 2.1580776 1.6677308 1.1641847 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= 190 RedAO= T EigKep= 2.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106472274546 -554.106472275 1 5.524752196103e+02 -2.030588985862e+03 5.671235821942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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. PT38.500S Fri Sep 30 08:07:40 2022 -24.65304 -24.65087 -24.63894 -19.19254 -19.17472 -19.17380 -6.87371 -1.20874 -1.16825 -1.16129 -1.09101 -1.06431 -1.05889 -0.62108 -0.59466 -0.58317 -0.58062 -0.53438 -0.50863 -0.50468 -0.45659 -0.44324 -0.43030 -0.41630 -0.41380 -0.39733 -0.39314 -0.37426 -0.37219 -0.36930 -0.36430 -0.02179 -0.00360 0.04261 0.04599 0.06766 0.07068 0.10258 0.10481 0.12233 0.13521 0.13831 0.15469 0.15567 0.16268 0.18307 0.20018 0.20520 0.21280 0.22993 0.23560 0.24539 0.25842 0.26681 0.27154 0.28807 0.29602 0.30787 0.32621 0.33547 0.34017 0.35443 0.36527 0.38215 0.39589 0.41497 0.41723 0.44492 0.46041 0.47796 0.48269 0.51321 0.52211 0.54737 0.56581 0.57572 0.60190 0.64574 0.74846 0.87976 0.88357 0.92539 0.95688 0.95810 0.96916 0.98812 1.00600 1.02555 1.06457 1.11100 1.22829 1.24594 1.25187 1.27612 1.28015 1.28782 1.31130 1.33057 1.36741 1.37559 1.38172 1.39137 1.39970 1.41046 1.43936 1.44098 1.44849 1.46455 1.49978 1.53397 1.54318 1.56351 1.66196 1.69650 1.71447 1.83585 1.92085 1.95416 1.96506 1.99106 2.03168 2.06788 2.08075 2.09128 2.19124 2.23630 2.25123 2.30954 2.37340 2.46258 2.49164 2.58218 2.59422 2.69085 2.73534 3.05428 3.06963 3.09275 3.16952 3.22276 3.23041 3.27482 3.29572 3.36474 3.61170 3.65239 3.70803 3.77250 3.78832 3.80164 3.80499 3.81978 3.82787 3.83632 3.85163 3.87896 3.88164 3.98072 3.99107 4.08342 4.25827 4.27299 4.35565 4.62683 4.63493 4.92759 4.94070 5.02930 5.32465 5.32826 5.38850 5.56586 5.58479 5.65811 6.28973 6.30827 6.32811 6.36996 6.39342 6.41170 6.42522 6.59297 6.60228 14.53869 49.82113 49.83338 49.89831 66.81545 66.83229 66.83539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.908470 -0.387340 -0.270179 -0.428314 -0.825430 0.487867 0.476202 0.293028 -0.566326 0.289808 0.296493 -0.577491 0.303212 0.00000 -0.3079 3.8660 -1.2174 4.0648 -20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679 15.9123 -9.7637 -6.1486 -0.1925 0.9770 -4.3679 -1.7186 -2.9645 2.0717 -3.9376 24.4694 -12.0034 -0.2888 3.3363 -4.7235 0.8571 -298.1296 -423.4377 -130.5825 -6.8825 5.6314 -10.2440 -24.4364 0.2586 -0.5522 -142.9007 -105.1921 -88.9928 -28.7869 5.7201 3.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1064723 RMSD=1.686e-09 Dipole=0.2810257,1.5729519,0.0660403 Quadrupole=7.9808106,-6.0113274,-1.9694832,1.1630958,-7.3125831,3.3448641 PG=C01 [X(B1F3H6O3)] 0 -0.019285933 -0.7551338767 0.1264692503 0 -1.3372077562 -0.6818264584 -0.3348135844 0 0.1025026182 -1.4959763542 1.2631710694 0 0.8706289677 -1.1089636581 -0.8841792175 0 0.3792951277 0.7412673524 0.5020828878 0 0.9474770448 1.1557392368 -0.2024115993 0 -0.432838734 1.2885036995 0.6793818477 0 2.8128504948 1.6208823126 -1.545357059 0 -2.0352506101 1.7420144462 0.7765799245 0 -2.4971703119 1.8721219686 1.6109431735 0 -2.3875245177 0.9283061993 0.384153239 0 1.8885088378 1.3535947215 -1.5614217303 0 1.8684273071 0.4218623738 -1.827901631 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 197 A 190 A 190 300 197 31 31 356.8950113479 13 13 13 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) -0.0112995648 0.000000 1.398240 0.000000 1.362267 2.299818 0.000000 1.392320 2.314906 2.313203 0.000000 1.593477 2.381591 2.379313 2.363575 0.000000 2.166617 2.934955 3.145395 2.366346 0.995455 0.000000 2.157126 2.393465 2.894949 3.145092 0.995221 1.643307 0.000000 4.057272 4.898047 4.994860 3.414885 3.299686 2.345097 3.948979 0.000000 3.274524 2.756350 3.910415 4.396627 2.628093 3.193557 1.668186 5.376816 0.000000 3.904619 3.413815 4.268879 5.143402 3.283665 3.958163 2.338778 6.182368 0.962528 0.000000 2.917006 2.052463 3.584697 4.046566 2.775641 3.393821 2.009403 5.589863 0.969648 1.551716 0.000000 3.306871 4.006589 4.391833 2.749351 2.628825 1.664811 3.227087 0.962345 4.583995 5.437550 4.717053 0.000000 2.961139 3.704529 4.043677 2.056609 2.783588 2.007223 3.511889 1.552229 4.874918 5.743461 4.823152 0.969299 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0365,-.8443,.0123;.9361,-.6301,1.061;.4715,-1.783,-.8739;-1.2625,-1.0491,.4697;-.0317,.5403,-.7735;-.8562,1.0494,-.5455;.7858,1.0822,-.6045;-3.1169,1.6658,-.4531;2.2354,1.5817,.0526;3.0648,1.5794,-.4358;2.2928,.8689,.7074;-2.3465,1.4474,.0806;-2.5164,.581,.4806; 2.1580776 1.6677308 1.1641847 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= 190 RedAO= T EigKep= 2.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.106472274546 -554.106472275 1 5.524752196103e+02 -2.030588985862e+03 5.671235821942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887355300 LenY= 1887316050 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 8.2133 150.96 0.0380 0.000 29 33 -0.15508 30 33 -0.24048 31 32 0.63162 -553.804640212 2 Singlet-A 8.3275 148.88 0.0887 0.000 29 32 0.27353 30 32 0.51035 31 33 -0.37907 3 Singlet-A 8.6911 142.66 0.0069 0.000 28 32 -0.33949 29 32 0.50474 30 32 -0.32822 4 Singlet-A 8.7501 141.70 0.0078 0.000 28 32 0.60862 29 32 0.30254 30 32 -0.14306 5 Singlet-A 9.0595 136.86 0.0037 0.000 27 32 -0.10296 29 32 0.25316 30 32 0.30468 31 33 0.56185 6 Singlet-A 9.1499 135.50 0.0023 0.000 29 33 0.16838 30 33 0.60393 31 32 0.27393 7 Singlet-A 9.2551 133.96 0.0015 0.000 26 32 -0.25362 27 32 0.16549 28 33 -0.41123 29 33 0.44705 30 33 -0.14317 8 Singlet-A 9.2837 133.55 0.0145 0.000 27 32 0.43130 28 33 -0.30038 29 33 -0.42533 30 33 0.10410 31 33 0.10056 9 Singlet-A 9.3367 132.79 0.0075 0.000 27 32 0.50390 28 33 0.43104 29 33 0.18471 30 33 -0.10388 10 Singlet-A 9.4064 131.81 0.0142 0.000 26 32 0.64210 28 33 -0.20256 29 33 0.11466 30 33 -0.10887 11 Singlet-A 9.8373 126.03 0.0125 0.000 24 32 -0.21807 25 32 0.50309 26 33 0.21123 27 33 -0.35246 12 Singlet-A 9.8622 125.72 0.0074 0.000 24 32 -0.16483 25 32 0.24427 26 33 0.21002 27 33 0.59299 13 Singlet-A 9.9104 125.11 0.0236 0.000 24 32 0.44472 25 32 0.38910 26 33 -0.33955 14 Singlet-A 9.9863 124.15 0.0250 0.000 23 32 -0.10424 24 32 0.44691 26 33 0.51264 15 Singlet-A 10.1957 121.60 0.0024 0.000 22 33 0.13761 23 32 0.62636 25 32 -0.10753 28 34 -0.12267 31 34 0.16483 16 Singlet-A 10.2258 121.25 0.0005 0.000 23 32 -0.15036 30 36 0.11140 30 37 -0.12376 31 34 0.61887 17 Singlet-A 10.3019 120.35 0.1091 0.000 22 32 0.34943 23 33 0.17062 25 33 0.39712 30 34 0.30501 31 35 -0.13434 31 36 0.10906 18 Singlet-A 10.3221 120.11 0.0471 0.000 22 32 -0.25721 23 33 -0.13569 25 33 -0.21178 30 34 0.50622 31 36 0.10425 31 37 -0.18294 19 Singlet-A 10.3786 119.46 0.0007 0.000 29 34 0.52045 29 35 0.25438 30 35 -0.17284 31 35 -0.24718 31 37 -0.11509 20 Singlet-A 10.4560 118.58 0.0132 0.000 22 32 -0.17875 23 33 -0.11300 24 33 0.41510 25 33 0.37723 28 34 -0.19713 29 34 0.21462 31 35 0.10858 PT1788.500S Fri Sep 30 08:11:25 2022 -24.65304 -24.65087 -24.63894 -19.19254 -19.17472 -19.17380 -6.87371 -1.20874 -1.16825 -1.16129 -1.09101 -1.06431 -1.05889 -0.62108 -0.59466 -0.58317 -0.58062 -0.53438 -0.50863 -0.50468 -0.45659 -0.44324 -0.43030 -0.41630 -0.41380 -0.39733 -0.39314 -0.37426 -0.37219 -0.36930 -0.36430 -0.02179 -0.00360 0.04261 0.04599 0.06766 0.07068 0.10258 0.10481 0.12233 0.13521 0.13831 0.15469 0.15567 0.16268 0.18307 0.20018 0.20520 0.21280 0.22993 0.23560 0.24539 0.25842 0.26681 0.27154 0.28807 0.29602 0.30787 0.32621 0.33547 0.34017 0.35443 0.36527 0.38215 0.39589 0.41497 0.41723 0.44492 0.46041 0.47796 0.48269 0.51321 0.52211 0.54737 0.56581 0.57572 0.60190 0.64574 0.74846 0.87976 0.88357 0.92539 0.95688 0.95810 0.96916 0.98812 1.00600 1.02555 1.06457 1.11100 1.22829 1.24594 1.25187 1.27612 1.28015 1.28782 1.31130 1.33057 1.36741 1.37559 1.38172 1.39137 1.39970 1.41046 1.43936 1.44098 1.44849 1.46455 1.49978 1.53397 1.54318 1.56351 1.66196 1.69650 1.71447 1.83585 1.92085 1.95416 1.96506 1.99106 2.03168 2.06788 2.08075 2.09128 2.19124 2.23630 2.25123 2.30954 2.37340 2.46258 2.49164 2.58218 2.59422 2.69085 2.73534 3.05428 3.06963 3.09275 3.16952 3.22276 3.23041 3.27482 3.29572 3.36474 3.61170 3.65239 3.70803 3.77250 3.78832 3.80164 3.80499 3.81978 3.82787 3.83632 3.85163 3.87896 3.88164 3.98072 3.99107 4.08342 4.25827 4.27299 4.35565 4.62683 4.63493 4.92759 4.94070 5.02930 5.32465 5.32826 5.38850 5.56586 5.58479 5.65811 6.28973 6.30827 6.32811 6.36996 6.39342 6.41170 6.42522 6.59297 6.60228 14.53869 49.82113 49.83338 49.89831 66.81545 66.83229 66.83539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.908470 -0.387340 -0.270179 -0.428314 -0.825430 0.487867 0.476202 0.293028 -0.566326 0.289808 0.296493 -0.577491 0.303212 -0.00000 -0.3079 3.8660 -1.2174 4.0648 -20.9151 -46.5911 -42.9761 -0.1925 0.9770 -4.3679 15.9123 -9.7637 -6.1486 -0.1925 0.9770 -4.3679 -1.7186 -2.9645 2.0717 -3.9376 24.4694 -12.0034 -0.2888 3.3363 -4.7235 0.8571 -298.1296 -423.4377 -130.5825 -6.8825 5.6314 -10.2440 -24.4364 0.2586 -0.5522 -142.9007 -105.1921 -88.9928 -28.7869 5.7201 3.6101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1064723 RMSD=1.686e-09 PG=C01 [X(B1F3H6O3)] 0 -0.019285933 -0.7551338767 0.1264692503 0 -1.3372077562 -0.6818264584 -0.3348135844 0 0.1025026182 -1.4959763542 1.2631710694 0 0.8706289677 -1.1089636581 -0.8841792175 0 0.3792951277 0.7412673524 0.5020828878 0 0.9474770448 1.1557392368 -0.2024115993 0 -0.432838734 1.2885036995 0.6793818477 0 2.8128504948 1.6208823126 -1.545357059 0 -2.0352506101 1.7420144462 0.7765799245 0 -2.4971703119 1.8721219686 1.6109431735 0 -2.3875245177 0.9283061993 0.384153239 0 1.8885088378 1.3535947215 -1.5614217303 0 1.8684273071 0.4218623738 -1.827901631 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0193,-.7551,.1265;-1.3372,-.6818,-.3348;.1025,-1.496,1.2632;.8706,-1.109,-.8842;.3793,.7413,.5021;.9475,1.1557,-.2024;-.4328,1.2885,.6794;2.8129,1.6209,-1.5454;-2.0353,1.742,.7766;-2.4972,1.8721,1.6109;-2.3875,.9283,.3842;1.8885,1.3536,-1.5614;1.8684,.4219,-1.8279; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/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 3Agua-BF3/ CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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 369 A 327 A 327 472 369 31 31 356.8950113479 13 13 13 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) -0.0112995648 0.000000 1.398240 0.000000 1.362267 2.299818 0.000000 1.392320 2.314906 2.313203 0.000000 1.593477 2.381591 2.379313 2.363575 0.000000 2.166617 2.934955 3.145395 2.366346 0.995455 0.000000 2.157126 2.393465 2.894949 3.145092 0.995221 1.643307 0.000000 4.057272 4.898047 4.994860 3.414885 3.299686 2.345097 3.948979 0.000000 3.274524 2.756350 3.910415 4.396627 2.628093 3.193557 1.668186 5.376816 0.000000 3.904619 3.413815 4.268879 5.143402 3.283665 3.958163 2.338778 6.182368 0.962528 0.000000 2.917006 2.052463 3.584697 4.046566 2.775641 3.393821 2.009403 5.589863 0.969648 1.551716 0.000000 3.306871 4.006589 4.391833 2.749351 2.628825 1.664811 3.227087 0.962345 4.583995 5.437550 4.717053 0.000000 2.961139 3.704529 4.043677 2.056609 2.783588 2.007223 3.511889 1.552229 4.874918 5.743461 4.823152 0.969299 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.0365,-.8443,.0123;.9361,-.6301,1.061;.4715,-1.783,-.8739;-1.2625,-1.0491,.4697;-.0317,.5403,-.7735;-.8562,1.0494,-.5455;.7858,1.0822,-.6045;-3.1169,1.6658,-.4531;2.2354,1.5817,.0526;3.0648,1.5794,-.4358;2.2928,.8689,.7074;-2.3465,1.4474,.0806;-2.5164,.581,.4806; 2.1580776 1.6677308 1.1641847 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= 327 RedAO= T EigKep= 7.69D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.108798775237 -554.124454825691 -0.015656050454 -554.140222492816 -0.015767667125 -554.140434676823 -0.000212184006 -554.140450096646 -0.000015419823 -554.140451022481 -0.000000925836 -554.140451102018 -0.000000079537 -554.140451111715 -0.000000009697 -554.140451111739 -0.000000000024 -554.140451111742 -0.000000000003 -554.140451112 10 5.523715208142e+02 -2.030717682919e+03 5.673219992099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887158024 LenY= 1887021422 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. PT798.200S Fri Sep 30 08:13:05 2022 -24.65074 -24.64832 -24.63696 -19.18946 -19.17334 -19.17243 -6.86248 -1.20420 -1.16426 -1.15756 -1.08740 -1.06143 -1.05582 -0.61731 -0.59096 -0.57977 -0.57755 -0.53065 -0.50518 -0.50124 -0.45526 -0.44260 -0.42895 -0.41441 -0.41222 -0.39590 -0.39191 -0.37325 -0.37144 -0.36852 -0.36348 -0.02153 -0.00314 0.04101 0.04536 0.06626 0.06954 0.10124 0.10397 0.12010 0.13153 0.13647 0.14813 0.15362 0.16258 0.17718 0.19489 0.20401 0.20672 0.21439 0.22710 0.23922 0.25327 0.26027 0.26841 0.28127 0.28695 0.29831 0.31231 0.32331 0.32651 0.34395 0.35518 0.37003 0.38923 0.39950 0.40390 0.41778 0.42235 0.43283 0.44419 0.45092 0.46661 0.48858 0.49285 0.51031 0.51628 0.54319 0.56829 0.58229 0.59922 0.61161 0.61773 0.63825 0.69527 0.69697 0.74915 0.77397 0.78948 0.79553 0.81425 0.82729 0.82962 0.86114 0.87472 0.90963 0.94767 0.95069 0.97214 0.98744 1.00611 1.00967 1.01795 1.03637 1.06333 1.08045 1.09563 1.10445 1.13413 1.15062 1.16217 1.17296 1.18482 1.22543 1.23505 1.24832 1.27166 1.27912 1.29449 1.30478 1.31179 1.32115 1.32675 1.33755 1.33974 1.36577 1.37935 1.39137 1.40355 1.40560 1.42536 1.43497 1.44917 1.47242 1.50674 1.51357 1.53747 1.55498 1.57355 1.58553 1.59859 1.61936 1.64896 1.68335 1.69717 1.71767 1.72489 1.76505 1.81547 1.87028 1.92462 1.93427 1.95688 2.01081 2.05245 2.09728 2.15924 2.21550 2.24595 2.29510 2.35325 2.46418 2.50121 2.57002 2.57609 2.66691 2.67855 2.69081 2.71163 2.71245 2.76924 2.80631 2.93225 2.97064 3.06211 3.08040 3.10703 3.22097 3.28741 3.31226 3.32360 3.33078 3.34156 3.36150 3.38958 3.40968 3.46380 3.47952 3.53395 3.55862 3.63119 3.64907 3.67298 3.68063 3.85456 3.97399 3.99143 4.06010 4.07077 4.13987 4.16696 4.25795 4.27420 4.35679 4.54503 4.54574 4.60523 4.63500 4.65958 4.66058 4.66864 4.68971 4.70566 4.72264 4.73027 4.74121 4.75400 4.77847 4.82525 4.82922 4.87491 4.88832 4.92122 4.96254 4.97201 4.99429 5.01848 5.04057 5.07991 5.09606 5.11868 5.13246 5.18674 5.21395 5.22682 5.23393 5.25355 5.34240 5.36759 5.38219 5.39207 5.42025 5.43173 5.51312 5.53236 5.58346 5.59897 5.65346 5.70509 5.73392 5.77005 5.77367 5.85065 6.07038 6.35196 6.36546 6.46339 6.47214 6.54543 6.55977 6.64464 6.64963 6.65668 6.66054 6.67500 6.68332 6.72498 6.75320 6.75718 6.83909 6.87018 6.88875 6.89901 6.93964 6.97358 6.98059 6.98254 7.01300 7.05097 7.14837 7.15601 7.24725 7.31910 7.32430 7.44569 7.46741 7.50703 7.58036 7.96207 7.97708 14.31817 14.32134 14.35805 14.35910 14.42323 14.43643 14.46711 14.48181 14.53067 14.63370 14.63639 14.76761 14.94343 15.03112 15.03227 16.01429 19.33087 19.34076 19.35293 19.36452 19.38060 19.38713 19.39298 19.40002 19.44603 19.45726 19.46842 19.51900 19.59118 19.59625 19.60466 49.94834 49.96323 50.06464 66.98462 67.07279 67.09133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.186727 -0.466404 -0.374314 -0.416604 -0.904890 0.498818 0.495176 0.241300 -0.562505 0.236045 0.316242 -0.578050 0.328460 -0.00000 -0.3104 3.8834 -1.1523 4.0627 -21.5601 -45.6628 -42.6294 -0.1468 0.8973 -4.2840 15.0574 -9.0454 -6.0120 -0.1468 0.8973 -4.2840 -1.5725 -1.8969 2.0519 -3.8940 24.0817 -11.8335 -0.2609 3.0946 -4.3049 0.7362 -309.4012 -417.1247 -129.8197 -6.6746 5.1056 -9.6388 -23.4055 0.2988 -0.6663 -140.9348 -105.1469 -88.4973 -28.6692 5.3543 3.4042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1404511 RMSD=1.623e-09 Dipole=0.2684518,1.5750851,0.042746 Quadrupole=7.4937844,-5.5114712,-1.9823132,1.1118251,-7.0008464,3.2227283 PG=C01 [X(B1F3H6O3)] 0 -0.019285933 -0.7551338767 0.1264692503 0 -1.3372077562 -0.6818264584 -0.3348135844 0 0.1025026182 -1.4959763542 1.2631710694 0 0.8706289677 -1.1089636581 -0.8841792175 0 0.3792951277 0.7412673524 0.5020828878 0 0.9474770448 1.1557392368 -0.2024115993 0 -0.432838734 1.2885036995 0.6793818477 0 2.8128504948 1.6208823126 -1.545357059 0 -2.0352506101 1.7420144462 0.7765799245 0 -2.4971703119 1.8721219686 1.6109431735 0 -2.3875245177 0.9283061993 0.384153239 0 1.8885088378 1.3535947215 -1.5614217303 0 1.8684273071 0.4218623738 -1.827901631