Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 8h2O-BF3/ CONF13 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7404,-1.5186,-.36;1.176,-.4704,-1.2008;-.5093,-1.9828,-.8198;1.6737,-2.5124,-.3516;.5471,-.9777,1.0223;.958,-.039,1.2723;-.3638,-1.0956,1.4814;-1.2541,1.2629,-2.0677;-2.9845,-.5388,-2.3033;-1.6932,-1.0754,2.157;-2.2252,-1.8536,1.9801;1.471,1.2474,1.5592;.8229,1.9014,1.2262;-2.1915,-.2918,1.7997;2.2818,1.3231,1.0151;-.4995,1.8749,-2.0263;.2656,1.2912,-2.0544;-2.4049,-.1606,-1.6393;-1.7756,-.8595,-1.3897;-.5657,2.7315,.4621;-.5221,2.4976,-.5033;-.6191,3.6878,.5171;3.5807,.9115,-.1666;4.1981,.2984,.2391;3.0587,.3738,-.7725;-2.815,1.0044,.9897;-2.1328,1.6948,.9525;-2.9135,.7042,.0753; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084035/Gau-12000.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084035/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF13/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 8h2O-BF3/ CONF13 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 21 22 27 24 25 27 28 1.4126 1.4101 1.3633 1.4969 1.7862 1.0547 1.0268 1.4143 1.4914 0.9725 1.88 0.9591 0.9592 0.995 0.9791 0.9794 1.7892 1.6507 1.8036 0.9627 1.6455 0.9729 0.9942 0.9593 1.9419 0.96 0.9637 0.9714 0.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 12 8 8 17 8 8 9 13 13 13 21 21 22 15 15 24 14 14 27 20 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 23 17 21 21 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 26 108.8738 109.4765 108.7419 111.6371 107.7956 110.2508 121.6893 119.3503 119.0739 109.9869 160.355 113.5736 107.1213 107.1477 107.3667 104.9482 107.9018 160.481 103.5216 105.4818 105.5094 120.7099 101.9141 106.5728 105.7508 118.7689 105.7086 107.0133 98.916 118.2109 109.393 98.5831 104.9347 108.1588 104.9843 104.8214 162.9291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 12 10 3 16 5 5 12 10 3 16 6 7 13 14 19 21 6 7 13 14 19 21 12 10 20 26 18 20 12 10 20 26 18 20 2 3 2 2 10 1 2 3 2 2 10 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3076 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 183.1393 168.7723 169.68 176.4327 172.3184 177.725 187.1181 170.9049 179.4274 173.3381 184.4316 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 17 17 17 13 21 22 15 14 28 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 20 20 20 23 26 26 3 3 3 5 5 5 5 5 5 18 18 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 20 20 20 20 20 20 27 27 27 24 27 27 19 19 19 6 7 6 7 6 7 8 9 11 14 11 14 13 15 13 15 17 21 9 19 27 28 27 28 21 22 27 21 22 27 23 23 24 25 13 22 27 13 22 27 26 26 26 25 20 20 -40.9755 -161.952 76.8227 -15.0847 124.4969 -132.9679 6.6137 104.9461 -115.4723 23.7563 151.4494 35.9038 -82.0935 176.1768 58.1795 81.7235 -32.4686 -59.8818 -174.0739 55.2506 -55.3581 -156.7728 -39.1021 -43.2612 66.4619 -162.9962 -53.2731 -63.6846 175.0719 38.6015 45.6761 -75.5673 147.9623 2.756 -111.5055 -78.1645 31.0706 106.9306 -123.7585 -0.5246 -0.8883 128.4226 -108.3434 -77.7616 31.4803 146.331 104.9304 77.6548 -33.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 955.9617916610 28 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00167 0.00346 0.00418 0.00449 0.00649 0.00693 0.00928 0.01059 0.01300 0.01362 0.01811 0.01995 0.02148 0.02506 0.02642 0.03058 0.03387 0.03514 0.03876 0.04290 0.04410 0.04489 0.04599 0.05192 0.05215 0.05477 0.05548 0.05747 0.06022 0.06358 0.06736 0.07225 0.07567 0.07859 0.08383 0.08766 0.09029 0.09419 0.09966 0.10329 0.10673 0.11316 0.11330 0.11848 0.12349 0.13128 0.13643 0.14175 0.14424 0.14626 0.16388 0.17911 0.19610 0.21182 0.22824 0.28523 0.35339 0.38982 0.41072 0.42297 0.44617 0.46132 0.48530 0.50581 0.51486 0.51839 0.52183 0.52858 0.53767 0.54206 0.54851 0.55302 0.55532 0.55629 0.55689 0.58506 0.62274 -1.23301934e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.70788 2.67651 2.58128 2.83787 3.31306 1.96832 1.92037 2.77301 2.91327 1.83969 3.59712 1.81827 1.81629 1.87795 1.84953 1.84949 3.45262 3.17639 3.43393 1.83151 3.16477 1.84579 1.88090 1.81852 3.61828 1.81725 1.83204 1.84182 1.83723 1.90294 1.92671 1.86695 1.95018 1.87900 1.93544 2.31297 2.06244 2.05236 1.91375 2.73795 2.11894 1.86740 1.88550 1.91730 1.85839 1.87245 2.74952 1.81206 1.89714 1.88422 2.19316 1.73748 1.86819 1.77386 2.10541 1.81987 1.87305 1.70647 2.11402 2.22614 1.74347 1.86245 1.94152 1.89680 1.83702 2.84037 3.13330 3.21915 2.89928 2.93544 3.00117 2.93469 3.11786 3.31467 3.01242 3.19197 2.89113 3.23410 -0.61039 -2.74490 1.40910 -0.10630 2.25435 -2.14937 0.21129 1.99552 -1.92701 0.36296 2.67206 0.88956 -1.29104 -3.03100 1.07158 1.41786 -0.60098 -0.98791 -3.00675 0.93729 -1.06528 -2.84256 -0.76376 -0.89028 1.08047 3.11640 -1.19604 -1.12638 3.09310 0.61152 0.81592 -1.24779 2.55382 0.30417 -1.74794 -2.02091 0.07605 2.01329 -2.01549 0.18588 0.10020 2.35460 -1.72721 -1.25163 0.56643 2.58547 2.04546 1.35834 -0.69287 -0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00010 -0.00007 -0.00001 -0.00012 0.00029 -0.00009 -0.00012 0.00022 0.00039 -0.00002 0.00007 -0.00003 -0.00005 -0.00008 -0.00004 -0.00006 0.00018 0.00008 0.00000 -0.00006 -0.00001 -0.00005 -0.00008 -0.00004 0.00020 -0.00003 -0.00006 -0.00004 -0.00005 -0.00003 -0.00004 0.00006 0.00007 -0.00002 -0.00005 0.00013 -0.00025 0.00016 0.00004 -0.00022 -0.00000 0.00015 0.00019 0.00003 0.00009 0.00012 0.00012 0.00004 0.00011 0.00008 -0.00004 0.00027 0.00002 -0.00006 -0.00004 0.00009 0.00010 -0.00009 -0.00002 0.00049 0.00003 0.00007 0.00008 0.00031 -0.00001 -0.00005 -0.00018 -0.00014 0.00035 -0.00016 -0.00000 0.00015 -0.00012 0.00018 -0.00024 0.00022 -0.00018 -0.00004 0.00025 0.00028 0.00030 -0.00011 -0.00015 -0.00010 -0.00014 -0.00014 -0.00019 -0.00001 0.00012 0.00100 0.00060 0.00072 0.00031 -0.00028 -0.00043 -0.00022 -0.00037 0.00039 0.00024 -0.00020 0.00006 -0.00021 -0.00005 -0.00046 -0.00031 -0.00020 -0.00037 -0.00027 0.00006 -0.00012 -0.00002 0.00077 0.00063 -0.00073 -0.00029 0.00002 -0.00003 -0.00007 -0.00013 -0.00018 -0.00022 0.00017 0.00010 0.00015 0.00047 0.00025 -0.00015 0.00002 -0.00002 0.00006 0.00007 0.00023 0.00006 0.00004 -0.00006 -0.00011 -0.00000 0.00018 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00020 -0.00011 -0.00001 0.00002 -0.00011 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00005 -0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00022 0.00021 -0.00007 -0.00013 -0.00003 -0.00012 0.00008 -0.00007 0.00005 -0.00010 -0.00000 -0.00002 -0.00003 0.00013 -0.00008 -0.00010 0.00002 -0.00002 0.00008 -0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00001 -0.00015 0.00005 0.00007 -0.00012 -0.00018 0.00011 -0.00001 0.00001 0.00011 -0.00016 -0.00006 0.00007 0.00010 -0.00016 0.00007 0.00003 0.00006 0.00006 0.00003 -0.00013 -0.00017 -0.00016 -0.00020 -0.00019 -0.00023 -0.00015 -0.00030 -0.00013 -0.00003 -0.00003 0.00007 -0.00002 0.00006 0.00007 0.00015 -0.00004 0.00000 0.00005 -0.00002 -0.00024 -0.00020 -0.00007 -0.00003 -0.00003 -0.00004 -0.00002 -0.00013 -0.00014 -0.00012 0.00008 0.00008 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 -0.00002 -0.00003 -0.00003 0.00007 0.00015 0.00013 0.00002 0.00000 -0.00003 -0.00008 -0.00009 0.00005 -0.00006 0.00051 -0.00003 -0.00008 0.00016 0.00028 -0.00002 0.00025 -0.00001 -0.00002 -0.00004 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00012 -0.00004 -0.00004 -0.00002 0.00019 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 -0.00008 0.00003 0.00009 -0.00004 -0.00002 -0.00009 -0.00004 0.00009 -0.00009 -0.00024 -0.00012 0.00024 0.00011 0.00008 -0.00001 0.00011 0.00010 0.00002 0.00024 -0.00000 -0.00014 0.00029 0.00000 0.00002 -0.00010 0.00010 0.00010 -0.00010 -0.00002 0.00052 0.00004 0.00005 -0.00007 0.00036 0.00006 -0.00017 -0.00037 -0.00002 0.00034 -0.00015 0.00011 -0.00000 -0.00018 0.00024 -0.00013 0.00007 -0.00012 -0.00001 0.00031 0.00034 0.00034 -0.00024 -0.00032 -0.00026 -0.00034 -0.00033 -0.00041 -0.00016 -0.00018 0.00088 0.00057 0.00068 0.00038 -0.00029 -0.00037 -0.00015 -0.00023 0.00035 0.00024 -0.00015 0.00004 -0.00045 -0.00025 -0.00053 -0.00034 -0.00023 -0.00042 -0.00029 -0.00008 -0.00026 -0.00014 0.00086 0.00071 -0.00077 -0.00032 -0.00004 -0.00010 -0.00013 -0.00016 -0.00021 -0.00025 0.00024 0.00025 0.00029 0.00050 0.00025 -0.00018 2.70780 2.67642 2.58133 2.83782 3.31357 1.96829 1.92029 2.77317 2.91355 1.83967 3.59737 1.81826 1.81626 1.87791 1.84953 1.84947 3.45259 3.17635 3.43392 1.83147 3.16464 1.84575 1.88086 1.81850 3.61847 1.81724 1.83201 1.84180 1.83719 1.90295 1.92663 1.86699 1.95027 1.87896 1.93542 2.31288 2.06240 2.05245 1.91366 2.73771 2.11882 1.86763 1.88561 1.91738 1.85838 1.87256 2.74962 1.81208 1.89739 1.88422 2.19302 1.73777 1.86819 1.77388 2.10532 1.81997 1.87315 1.70637 2.11400 2.22666 1.74351 1.86251 1.94145 1.89717 1.83709 2.84021 3.13293 3.21913 2.89961 2.93529 3.00128 2.93469 3.11768 3.31491 3.01229 3.19204 2.89102 3.23409 -0.61008 -2.74456 1.40944 -0.10654 2.25402 -2.14962 0.21095 1.99519 -1.92742 0.36279 2.67187 0.89044 -1.29048 -3.03032 1.07196 1.41757 -0.60135 -0.98806 -3.00698 0.93764 -1.06504 -2.84271 -0.76373 -0.89072 1.08022 3.11587 -1.19638 -1.12661 3.09269 0.61123 0.81584 -1.24805 2.55368 0.30503 -1.74722 -2.02168 0.07573 2.01325 -2.01559 0.18575 0.10005 2.35439 -1.72745 -1.25139 0.56668 2.58576 2.04596 1.35860 -0.69305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.000972 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.973841e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 21 22 27 24 25 27 28 1.4329 1.4163 1.366 1.5017 1.7532 1.0416 1.0162 1.4674 1.5416 0.9735 1.9035 0.9622 0.9611 0.9938 0.9787 0.9787 1.827 1.6809 1.8172 0.9692 1.6747 0.9767 0.9953 0.9623 1.9147 0.9616 0.9695 0.9746 0.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 12 8 8 17 8 8 9 13 13 13 21 21 22 15 15 24 14 14 27 20 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 23 17 21 21 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 26 109.0303 110.3925 106.9686 111.7369 107.6587 110.8925 132.5234 118.1692 117.5916 109.6498 156.8732 121.4065 106.994 108.0311 109.8534 106.4779 107.2833 157.5359 103.8235 108.6983 107.958 125.6588 99.5501 107.0395 101.6347 120.6314 104.2709 107.3181 97.7736 121.1244 127.5483 99.8937 106.7108 111.2411 108.6788 105.2538 162.7413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 12 10 3 16 5 5 12 10 3 6 7 13 14 19 21 6 7 13 14 19 12 10 20 26 18 20 12 10 20 26 18 2 3 2 2 10 1 2 3 2 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.4438 166.1162 168.1883 171.9542 168.1455 178.6401 189.9166 172.5992 182.8865 165.6498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 17 17 17 13 21 22 15 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 20 20 20 23 26 3 3 3 5 5 5 5 5 5 18 18 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 20 20 20 20 20 20 27 27 27 24 27 19 19 19 6 7 6 7 6 7 8 9 11 14 11 14 13 15 13 15 17 21 9 19 27 28 27 28 21 22 27 21 22 27 23 23 24 25 13 22 27 13 22 27 26 26 26 25 20 -34.9727 -157.271 80.7357 -6.0908 129.1647 -123.1496 12.1059 114.335 -110.4095 20.796 153.0977 50.9681 -73.9713 -173.6635 61.397 81.2375 -34.4335 -56.603 -172.274 53.7027 -61.0363 -162.8667 -43.7605 -51.009 61.9064 178.5567 -68.5279 -64.5367 177.2216 35.0377 46.7488 -71.4929 146.3232 17.4279 -100.1493 -115.7894 4.3572 115.3531 -115.4792 10.6501 5.7413 134.9089 -98.9618 -71.7128 32.454 148.1368 117.1963 77.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0301094761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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0.000000 1.416349 2.320113 0.000000 1.365955 2.298530 2.303230 0.000000 1.501738 2.358943 2.356202 2.363072 0.000000 2.194761 2.456599 3.145039 3.096874 1.041593 0.000000 2.168312 3.156550 2.454693 3.048055 1.016215 1.682106 0.000000 3.755616 3.092898 3.365744 4.992082 4.225014 4.166916 4.380574 0.000000 4.443729 4.524110 3.258041 5.486257 5.046900 5.455321 4.813220 2.585456 0.000000 3.561239 4.512527 3.352579 4.446352 2.547904 2.970946 1.541636 4.911280 4.852932 0.000000 4.004993 5.108731 3.562350 4.736742 3.202764 3.800144 2.201068 5.457112 4.943013 0.961138 0.000000 3.475614 3.212800 4.425015 4.354733 2.508828 1.467413 3.002104 4.481996 6.256898 3.964486 4.891774 0.000000 3.839430 3.437898 4.548433 4.913444 2.978941 2.021564 3.291553 3.952943 5.850779 4.006304 4.956393 0.978730 0.000000 3.821829 4.538184 3.446935 4.909530 2.953600 3.200711 2.063917 4.310951 4.272292 0.993768 1.581980 3.990540 3.789330 0.000000 3.575985 3.005804 4.680143 4.309629 2.942684 1.981388 3.653560 4.602690 6.590665 4.795847 5.692695 0.978709 1.576375 4.834015 0.000000 3.798631 2.850592 3.769833 5.006770 4.176671 3.909884 4.497081 0.973521 3.551955 5.198720 5.865196 3.961501 3.415687 4.655179 3.942422 0.000000 3.039234 1.932093 3.240293 4.156752 3.591120 3.381048 4.085701 1.529035 3.811794 5.038722 5.704836 3.588004 3.271633 4.669110 3.444536 0.969191 0.000000 3.740074 3.779244 2.707020 4.906768 4.214433 4.543789 4.013425 1.903515 0.962186 4.151589 4.391239 5.301160 4.891136 3.554671 5.656284 2.824799 3.057351 0.000000 2.904546 3.170499 1.753193 3.994795 3.530766 4.025040 3.387311 2.279109 1.559047 3.739913 3.943638 4.991649 4.757955 3.359467 5.321053 3.051004 2.970625 0.976748 0.000000 4.614372 4.098724 4.836365 5.901986 4.043436 3.365684 4.088985 3.069779 5.005256 4.373170 5.239712 2.782156 1.827046 3.747587 3.227617 2.654394 3.054683 4.115991 4.355671 0.000000 4.253324 3.542498 4.404784 5.549593 4.015874 3.455157 4.183732 2.190386 4.407136 4.652299 5.462763 3.082758 2.249946 4.030551 3.318432 1.674724 2.178282 3.544092 3.811156 0.995327 0.000000 5.545911 4.931019 5.772493 6.817957 4.973752 4.234976 5.021124 3.667981 5.665431 5.219522 6.079872 3.436207 2.460856 4.551174 3.791307 3.186620 3.714498 4.834720 5.185152 0.962320 1.577015 0.000000 3.760118 2.772591 4.980262 4.144440 3.803774 3.169939 4.735124 4.901044 6.997499 6.105327 6.910201 2.747173 3.206137 6.176870 1.817155 4.151448 3.423243 6.161386 5.750637 4.463808 4.184996 4.971050 0.000000 4.305597 3.438215 5.609727 4.409809 4.383558 3.822423 5.355159 5.802878 7.826433 6.779244 7.553056 3.451065 4.033201 6.946785 2.521257 5.068753 4.301565 7.013196 6.538637 5.393568 5.144465 5.876284 0.961649 0.000000 2.971339 1.914512 4.168602 3.329707 3.325772 2.921533 4.291258 4.381909 6.298016 5.726098 6.458288 2.946402 3.386571 5.814794 2.201663 3.749796 2.889922 5.508401 5.019076 4.501781 4.086050 5.135231 0.969473 1.549449 0.000000 4.465724 4.727127 3.960836 5.754595 3.889125 3.875887 3.285211 3.392499 3.580626 2.660595 3.170216 4.279593 3.709477 1.680871 5.033290 3.796708 4.149014 2.863090 3.141502 2.860131 3.075048 3.513095 6.310269 7.199466 5.992630 0.000000 4.482519 4.496509 4.237042 5.813309 3.837550 3.571403 3.425670 3.160067 4.031756 3.105151 3.804987 3.664352 2.954474 2.227626 4.385741 3.329930 3.737287 3.212820 3.510907 1.914713 2.274280 2.548925 5.715560 6.627601 5.513124 0.974647 0.000000 4.207070 4.397266 3.490432 5.505911 3.969005 4.080038 3.472623 2.705826 2.617918 3.087819 3.482108 4.616734 4.063380 2.194827 5.243900 3.305494 3.690110 1.923100 2.342737 3.120839 3.019249 3.805341 6.283218 7.183979 5.850884 0.972220 1.547175 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,-1.4347,.1927;-1.4132,-.3141,.9852;.1837,-1.9799,.7443;-2.0014,-2.3628,.1247;-.6673,-.9066,-1.1729;-.8625,.0967,-1.3734;.2309,-1.1662,-1.5711;1.1695,.9032,2.174;2.7711,-1.0973,2.5166;1.6344,-1.2864,-2.1975;2.081,-2.1347,-2.2668;-1.1098,1.5191,-1.6357;-.3738,2.056,-1.2778;2.229,-.6655,-1.6991;-1.9151,1.7582,-1.1335;.4787,1.5648,1.9931;-.3145,1.0325,1.829;2.2508,-.6306,1.8553;1.5643,-1.2505,1.5416;1.0899,2.6419,-.3547;.8633,2.3689,.5752;1.3131,3.5778,-.3321;-3.2242,1.5971,.1164;-4.1663,1.4757,-.0339;-2.9124,.8068,.5834;2.9337,.4818,-.6929;2.4262,1.3138,-.6963;2.8915,.1601,.2236; 0.5908368 0.5019255 0.4229461 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 9.90077228e-01 4.79997053e-01 6.10393214e-01 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000416926 -0.001755617 0.003351936 0.002705434 0.011536171 -0.003348457 -0.007619757 0.000059964 -0.000641796 0.005242163 -0.006582903 0.000746080 -0.001030331 0.001712027 0.002149235 -0.001474636 -0.003609492 -0.001654804 0.003175553 -0.000217402 -0.002482837 -0.002249196 -0.002054213 -0.000732743 -0.002181729 -0.001483710 -0.002223057 0.000467240 0.000292245 0.001801576 -0.002258069 -0.002509646 0.000554481 0.000999001 0.001403363 0.001601750 -0.000358306 0.001364020 -0.000135583 -0.001239239 -0.000475157 0.000188951 0.000996911 0.001470597 -0.000407013 -0.000589918 0.002523049 0.000579285 0.003945308 -0.003794969 -0.000551827 -0.000109625 0.004912408 0.002247716 0.002698432 -0.004391277 0.000595729 -0.000783077 -0.002591418 0.003073132 -0.000098486 0.001055649 -0.001927992 -0.000310904 0.003379286 0.000277676 -0.001227657 0.003003346 0.002342558 0.003524812 -0.001711102 0.000597236 -0.003407030 -0.003417092 -0.003792757 -0.000865327 -0.000219225 0.002295387 0.001953836 0.003022393 -0.000394956 -0.000322328 -0.000921296 -0.004108906 0.011536171 0.002720038 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.513793873894 -936.513794365154 -0.000000491260 -936.513794359623 0.000000005532 -936.513794377329 -0.000000017706 -936.513794377624 -0.000000000295 -936.513794377672 -0.000000000048 -936.513794378 6 9.336472213610e+02 -4.134491387717e+03 1.307587954567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT17311S Fri May 5 10:26:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.038138 -0.495110 -0.425633 -0.294624 -0.978210 0.529695 0.559661 0.340773 0.310057 -0.680928 0.273468 -0.711549 0.394127 0.410172 0.388008 -0.571218 0.277351 -0.667602 0.289539 -0.767081 0.419919 0.303170 -0.534765 0.260914 0.277422 -0.598198 0.329829 0.322674 -0.00000 -24.66616 -24.66200 -24.63871 -19.16806 -19.16759 -19.15293 -19.14977 -19.14478 -19.13898 -19.13866 -19.13043 -6.87697 -1.21495 -1.17629 -1.16271 -1.07077 -1.05751 -1.04609 -1.04123 -1.03550 -1.02659 -1.02075 -1.01486 -0.60728 -0.59591 -0.58170 -0.57229 -0.56872 -0.56084 -0.55368 -0.54988 -0.54324 -0.53459 -0.51341 -0.51032 -0.45655 -0.45560 -0.43680 -0.43427 -0.42993 -0.42214 -0.42038 -0.41078 -0.40355 -0.39891 -0.39375 -0.38454 -0.37797 -0.36769 -0.36048 -0.34938 -0.34566 -0.34439 -0.33737 -0.33584 -0.32733 -0.02081 0.00048 0.01567 0.01728 0.04641 0.05662 0.07033 0.07282 0.08214 0.08968 0.10384 0.10864 0.11260 0.12152 0.12724 0.13931 0.14065 0.14548 0.15246 0.15676 0.16286 0.17526 0.17659 0.18133 0.18963 0.19479 0.19637 0.20265 0.21521 0.21613 0.21986 0.22694 0.22991 0.23164 0.23722 0.24479 0.24785 0.25093 0.25666 0.26715 0.26770 0.27564 0.28127 0.28657 0.29352 0.30023 0.30355 0.30860 0.31579 0.31691 0.33359 0.33780 0.34905 0.35005 0.36784 0.37452 0.38644 0.39605 0.39711 0.41336 0.42708 0.44106 0.44879 0.46436 0.48204 0.48879 0.49283 0.51052 0.51415 0.52339 0.53141 0.53486 0.54866 0.55338 0.56215 0.57123 0.57903 0.58963 0.59828 0.60566 0.61167 0.62113 0.63026 0.63843 0.65534 0.67013 0.70801 0.77131 0.90916 0.92332 0.94861 0.94992 0.95945 0.97333 0.98844 0.99304 0.99629 1.00708 1.01212 1.02280 1.02829 1.03330 1.04466 1.05250 1.05588 1.06267 1.07178 1.07452 1.08763 1.09852 1.10575 1.12495 1.13725 1.17179 1.23482 1.24309 1.25914 1.27254 1.27906 1.28912 1.29389 1.30941 1.31324 1.31925 1.33411 1.33826 1.35789 1.36333 1.36691 1.37950 1.38123 1.38774 1.40116 1.41657 1.41873 1.42413 1.43447 1.44957 1.45717 1.47160 1.47842 1.49203 1.50442 1.50779 1.52507 1.54006 1.54778 1.55525 1.57795 1.59082 1.60361 1.62723 1.64345 1.64799 1.69270 1.71292 1.72119 1.74160 1.75063 1.76510 1.77288 1.80041 1.81213 1.85280 1.87918 1.97546 1.99257 2.00508 2.00820 2.02261 2.07281 2.09528 2.11818 2.15653 2.17178 2.20326 2.23019 2.24915 2.25748 2.27801 2.28573 2.29409 2.31212 2.32197 2.37266 2.39059 2.41273 2.42386 2.45667 2.48950 2.51882 2.52811 2.61111 2.62380 2.62981 2.66820 2.68176 2.69236 2.74209 2.75565 2.77667 2.80830 2.84005 2.87400 3.04537 3.05614 3.08202 3.10478 3.10987 3.11076 3.12209 3.12857 3.13087 3.14379 3.16714 3.18245 3.19394 3.22403 3.23646 3.27952 3.28575 3.28905 3.30240 3.30930 3.31754 3.33699 3.34483 3.47333 3.63995 3.64538 3.67921 3.69297 3.69967 3.72980 3.74385 3.78033 3.79725 3.80090 3.81051 3.81616 3.82737 3.83515 3.85889 3.88283 3.88725 3.89356 3.90130 3.90777 3.91959 3.92517 3.93164 3.96584 3.97353 4.08533 4.22913 4.24982 4.36726 4.64731 4.65419 4.96189 4.97195 4.98340 4.98727 4.99924 5.02316 5.05057 5.07377 5.32969 5.35517 5.37298 5.38711 5.39526 5.43205 5.47911 5.56881 5.62223 5.63812 5.64146 5.65460 5.66080 5.67733 5.71890 5.80870 6.34238 6.35128 6.35767 6.39968 6.42250 6.46719 6.53111 6.63515 6.66204 14.54797 49.84922 49.85966 49.88315 49.89672 49.91607 49.92890 49.94281 49.95411 66.82811 66.83758 66.85655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.075303 -0.523455 -0.436333 -0.265655 -0.941905 0.528951 0.534631 0.338685 0.316981 -0.677154 0.280590 -0.684469 0.378554 0.393001 0.373313 -0.595661 0.286225 -0.680262 0.296184 -0.755725 0.412866 0.305232 -0.574459 0.280487 0.281384 -0.622489 0.333749 0.341428 -0.00000 7.84479223e-01 4.93946921e-01 6.07211544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9939 1.2555 1.5434 2.8168 -64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424 6.5920 0.1664 -6.7584 -10.2549 5.9390 -1.4424 -63.2597 34.9499 30.3588 48.4907 -0.2445 21.9342 21.0611 -30.5728 -17.2708 -0.7380 -1262.2614 -996.7278 -836.1527 -151.9764 86.2407 17.7038 -6.1557 41.3915 -34.1040 -416.7036 -334.1424 -320.4193 -11.6659 -12.7750 -38.2774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5137944 9.639E-9 1.695E-5 7.8885369,-2.4123576,-5.4761792,6.0815477,4.1720297,0.0890307 C01 [X(B1F3H16O8)] -0.7149864 0.6562713 -0.5349761 -0.000056272 0.000012710 -0.000009702 0.000010359 0.000000227 0.000009585 0.000030388 -0.000015026 0.000039547 0.000029605 -0.000012575 -0.000002936 0.000002593 -0.000014647 -0.000044414 -0.000000025 -0.000012054 0.000024058 0.000007768 -0.000000218 0.000007446 0.000013287 0.000018167 -0.000027977 0.000005842 0.000007603 -0.000007580 -0.000005816 0.000017799 -0.000013533 0.000011997 -0.000003647 -0.000001591 -0.000011567 0.000018427 -0.000004468 -0.000008853 0.000016219 -0.000002545 -0.000008675 0.000016620 0.000015628 0.000002409 -0.000020452 -0.000003799 -0.000021467 -0.000006741 0.000029683 -0.000003981 0.000005699 -0.000003222 0.000003735 -0.000018810 0.000021815 -0.000020766 0.000020088 -0.000009798 0.000014283 -0.000000342 -0.000013058 0.000007346 -0.000010774 -0.000006060 0.000001049 -0.000003760 0.000009943 -0.000004075 -0.000001911 0.000016969 0.000005238 0.000001588 -0.000010246 -0.000001523 -0.000001715 -0.000006637 0.000012415 -0.000041338 -0.000045484 -0.000007155 0.000014084 0.000026508 -0.000008138 0.000014778 0.000011867 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-1.5615,-.3391;1.2732,-.4901,-1.1066;-.5807,-1.859,-.8385;1.5307,-2.6535,-.3741;.5507,-1.0569,1.0663;.9328,-.1159,1.2974;-.3566,-1.1753,1.5084;-1.1103,1.2252,-2.0776;-3.0601,-.4406,-2.4055;-1.7231,-1.0799,2.2156;-2.3099,-1.8387,2.2759;1.4445,1.2246,1.605;.7983,1.9011,1.3174;-2.223,-.3381,1.7827;2.2513,1.3447,1.0641;-.3034,1.7441,-1.9119;.3893,1.0724,-1.821;-2.4298,-.1091,-1.7585;-1.8494,-.8561,-1.5155;-.5845,2.7844,.5139;-.4609,2.526,-.4393;-.6375,3.7447,.5458;3.4412,1.0229,-.2711;4.353,.7296,-.1854;2.9682,.3261,-.7514;-2.7642,.9678,.8732;-2.1165,1.696,.8807;-2.8297,.6934,-.0572; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 8h2O-BF3/ CONF13 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-1.5615,-.3391;1.2732,-.4901,-1.1066;-.5807,-1.859,-.8385;1.5307,-2.6535,-.3741;.5507,-1.0569,1.0663;.9328,-.1159,1.2974;-.3566,-1.1753,1.5084;-1.1103,1.2252,-2.0776;-3.0601,-.4406,-2.4055;-1.7231,-1.0799,2.2156;-2.3099,-1.8387,2.2759;1.4445,1.2246,1.605;.7983,1.9011,1.3174;-2.223,-.3381,1.7827;2.2513,1.3447,1.0641;-.3034,1.7441,-1.9119;.3893,1.0724,-1.821;-2.4298,-.1091,-1.7585;-1.8494,-.8561,-1.5155;-.5845,2.7844,.5139;-.4609,2.526,-.4393;-.6375,3.7447,.5458;3.4412,1.0229,-.2711;4.353,.7296,-.1854;2.9682,.3261,-.7514;-2.7642,.9678,.8732;-2.1165,1.696,.8807;-2.8297,.6934,-.0572; Optimization 8h2O-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 19 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 21 22 27 24 25 27 28 1.4329 1.4163 1.366 1.5017 1.7532 1.0416 1.0162 1.4674 1.5416 0.9735 1.9035 0.9622 0.9611 0.9938 0.9787 0.9787 1.827 1.6809 1.8172 0.9692 1.6747 0.9767 0.9953 0.9623 1.9147 0.9616 0.9695 0.9746 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 12 8 8 17 8 8 9 13 13 13 21 21 22 15 15 24 14 14 27 20 1 1 1 1 1 1 3 5 5 5 8 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 19 6 7 7 18 11 14 14 13 15 15 23 17 21 21 9 19 19 21 22 27 22 27 27 24 25 25 27 28 28 26 109.0303 110.3925 106.9686 111.7369 107.6587 110.8925 132.5234 118.1692 117.5916 109.6498 156.8732 121.4065 106.994 108.0311 109.8534 106.4779 107.2833 157.5359 103.8235 108.6983 107.958 125.6588 99.5501 107.0395 101.6347 120.6314 104.2709 107.3181 97.7736 121.1244 127.5483 99.8937 106.7108 111.2411 108.6788 105.2538 162.7413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 12 10 3 16 5 5 12 10 3 16 6 7 13 14 19 21 6 7 13 14 19 21 12 10 20 26 18 20 12 10 20 26 18 20 2 3 2 2 10 1 2 3 2 2 10 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.5246 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 184.4438 166.1162 168.1883 171.9542 168.1455 178.6401 189.9166 172.5992 182.8865 165.6498 185.3001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 18 18 16 16 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 17 17 17 13 21 22 15 14 28 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 20 20 20 23 26 26 3 3 3 5 5 5 5 5 5 18 18 10 10 10 10 12 12 12 12 16 16 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 20 20 20 20 20 20 27 27 27 24 27 27 19 19 19 6 7 6 7 6 7 8 9 11 14 11 14 13 15 13 15 17 21 9 19 27 28 27 28 21 22 27 21 22 27 23 23 24 25 13 22 27 13 22 27 26 26 26 25 20 20 -34.9727 -157.271 80.7357 -6.0908 129.1647 -123.1496 12.1059 114.335 -110.4095 20.796 153.0977 50.9681 -73.9713 -173.6635 61.397 81.2375 -34.4335 -56.603 -172.274 53.7027 -61.0363 -162.8667 -43.7605 -51.009 61.9064 178.5567 -68.5279 -64.5367 177.2216 35.0377 46.7488 -71.4929 146.3232 17.4279 -100.1493 -115.7894 4.3572 115.3531 -115.4792 10.6501 5.7413 134.9089 -98.9618 -71.7128 32.454 148.1368 117.1963 77.8274 -39.6986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00055 0.00083 0.00097 0.00156 0.00209 0.00250 0.00289 0.00378 0.00411 0.00442 0.00565 0.00595 0.00751 0.00834 0.00875 0.00900 0.00958 0.01070 0.01124 0.01277 0.01358 0.01417 0.01584 0.01690 0.01737 0.01781 0.01894 0.01981 0.02074 0.02210 0.02621 0.02626 0.02720 0.02902 0.03042 0.03287 0.03609 0.03702 0.03966 0.04540 0.05101 0.06114 0.06240 0.06661 0.07142 0.07944 0.08236 0.08690 0.08794 0.09777 0.10245 0.10936 0.12993 0.14918 0.18036 0.22298 0.25956 0.27576 0.29685 0.35444 0.37248 0.40727 0.41660 0.43383 0.46587 0.47265 0.48565 0.48749 0.49360 0.49844 0.50424 0.51115 0.53881 0.53924 0.54224 0.54330 0.55266 Angle between quadratic step and forces= 69.72 degrees. 1 2 3 0.00175822 0.00000321 0.00000000 0.00000297 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.70788 2.67651 2.58128 2.83787 3.31306 1.96832 1.92037 2.77301 2.91327 1.83969 3.59712 1.81827 1.81629 1.87795 1.84953 1.84949 3.45262 3.17639 3.43393 1.83151 3.16477 1.84579 1.88090 1.81852 3.61828 1.81725 1.83204 1.84182 1.83723 1.90294 1.92671 1.86695 1.95018 1.87900 1.93544 2.31297 2.06244 2.05236 1.91375 2.73795 2.11894 1.86740 1.88550 1.91730 1.85839 1.87245 2.74952 1.81206 1.89714 1.88422 2.19316 1.73748 1.86819 1.77386 2.10541 1.81987 1.87305 1.70647 2.11402 2.22614 1.74347 1.86245 1.94152 1.89680 1.83702 2.84037 3.13330 3.21915 2.89928 2.93544 3.00117 2.93469 3.11786 3.31467 3.01242 3.19197 2.89113 3.23410 -0.61039 -2.74490 1.40910 -0.10630 2.25435 -2.14937 0.21129 1.99552 -1.92701 0.36296 2.67206 0.88956 -1.29104 -3.03100 1.07158 1.41786 -0.60098 -0.98791 -3.00675 0.93729 -1.06528 -2.84256 -0.76376 -0.89028 1.08047 3.11640 -1.19604 -1.12638 3.09310 0.61152 0.81592 -1.24779 2.55382 0.30417 -1.74794 -2.02091 0.07605 2.01329 -2.01549 0.18588 0.10020 2.35460 -1.72721 -1.25163 0.56643 2.58547 2.04546 1.35834 -0.69287 -0.00000 -0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00026 0.00013 -0.00006 0.00176 -0.00007 0.00007 0.00037 -0.00023 -0.00006 0.00114 0.00000 -0.00000 0.00004 0.00005 -0.00003 -0.00060 -0.00064 0.00005 -0.00001 -0.00052 -0.00006 0.00002 -0.00001 0.00096 -0.00001 -0.00000 -0.00002 -0.00005 0.00015 -0.00035 0.00012 0.00027 -0.00017 -0.00002 -0.00253 -0.00006 -0.00011 -0.00054 -0.00176 -0.00093 0.00063 0.00005 0.00007 -0.00046 0.00000 0.00005 -0.00023 0.00114 -0.00080 -0.00090 0.00174 -0.00005 0.00046 -0.00083 0.00092 0.00009 -0.00060 0.00002 0.00229 0.00040 0.00011 -0.00076 0.00102 0.00031 -0.00117 -0.00050 0.00020 0.00059 -0.00011 -0.00075 0.00005 -0.00067 -0.00027 0.00022 0.00026 0.00115 -0.00028 0.00347 0.00364 0.00360 -0.00192 -0.00305 -0.00208 -0.00321 -0.00229 -0.00341 -0.00264 -0.00220 0.00230 0.00220 0.00153 0.00143 -0.00049 -0.00014 0.00076 0.00111 -0.00107 -0.00053 0.00066 0.00164 -0.00223 -0.00177 -0.00159 -0.00112 -0.00060 -0.00077 -0.00091 -0.00093 -0.00110 -0.00124 0.00304 0.00319 -0.00448 -0.00244 0.00014 -0.00058 -0.00077 0.00026 -0.00046 -0.00065 0.00216 0.00265 0.00233 0.00238 -0.00047 -0.00147 0.00013 -0.00026 0.00013 -0.00006 0.00176 -0.00007 0.00007 0.00037 -0.00023 -0.00006 0.00114 0.00000 -0.00000 0.00004 0.00005 -0.00003 -0.00060 -0.00064 0.00005 -0.00001 -0.00052 -0.00006 0.00002 -0.00001 0.00096 -0.00001 -0.00000 -0.00002 -0.00005 0.00015 -0.00035 0.00012 0.00027 -0.00017 -0.00001 -0.00253 -0.00006 -0.00011 -0.00054 -0.00176 -0.00093 0.00063 0.00005 0.00007 -0.00046 0.00000 0.00005 -0.00023 0.00115 -0.00080 -0.00090 0.00174 -0.00005 0.00046 -0.00083 0.00092 0.00009 -0.00060 0.00002 0.00229 0.00040 0.00011 -0.00076 0.00102 0.00031 -0.00117 -0.00050 0.00020 0.00059 -0.00011 -0.00075 0.00005 -0.00067 -0.00027 0.00022 0.00026 0.00115 -0.00028 0.00347 0.00364 0.00360 -0.00192 -0.00305 -0.00208 -0.00321 -0.00229 -0.00341 -0.00264 -0.00220 0.00230 0.00220 0.00153 0.00143 -0.00049 -0.00014 0.00076 0.00111 -0.00107 -0.00053 0.00066 0.00164 -0.00223 -0.00177 -0.00158 -0.00112 -0.00060 -0.00077 -0.00091 -0.00093 -0.00110 -0.00124 0.00304 0.00319 -0.00448 -0.00244 0.00014 -0.00058 -0.00077 0.00026 -0.00046 -0.00065 0.00216 0.00265 0.00233 0.00238 -0.00047 -0.00147 2.70801 2.67626 2.58142 2.83782 3.31481 1.96826 1.92043 2.77338 2.91304 1.83962 3.59826 1.81827 1.81628 1.87799 1.84958 1.84946 3.45201 3.17574 3.43398 1.83149 3.16425 1.84572 1.88092 1.81851 3.61924 1.81724 1.83204 1.84180 1.83718 1.90309 1.92636 1.86707 1.95044 1.87883 1.93542 2.31043 2.06238 2.05225 1.91321 2.73619 2.11802 1.86802 1.88555 1.91737 1.85793 1.87245 2.74957 1.81183 1.89829 1.88342 2.19226 1.73921 1.86814 1.77432 2.10459 1.82079 1.87314 1.70587 2.11404 2.22843 1.74387 1.86256 1.94076 1.89782 1.83733 2.83920 3.13280 3.21935 2.89987 2.93533 3.00042 2.93474 3.11719 3.31440 3.01265 3.19224 2.89228 3.23382 -0.60692 -2.74126 1.41270 -0.10823 2.25130 -2.15144 0.20808 1.99324 -1.93042 0.36032 2.66986 0.89186 -1.28884 -3.02947 1.07301 1.41737 -0.60112 -0.98715 -3.00564 0.93622 -1.06582 -2.84190 -0.76212 -0.89251 1.07870 3.11482 -1.19716 -1.12698 3.09233 0.61061 0.81499 -1.24889 2.55258 0.30721 -1.74475 -2.02539 0.07361 2.01343 -2.01607 0.18511 0.10046 2.35415 -1.72785 -1.24947 0.56908 2.58780 2.04784 1.35787 -0.69434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.008506 0.001759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.024027e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.7724593135 28 28 28 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) -0.0300419026 0.000000 1.432947 0.000000 1.416349 2.320113 0.000000 1.365955 2.298530 2.303230 0.000000 1.501738 2.358943 2.356202 2.363072 0.000000 2.194761 2.456599 3.145039 3.096874 1.041593 0.000000 2.168312 3.156550 2.454693 3.048055 1.016215 1.682106 0.000000 3.755616 3.092898 3.365744 4.992082 4.225014 4.166916 4.380574 0.000000 4.443729 4.524110 3.258041 5.486257 5.046900 5.455321 4.813220 2.585456 0.000000 3.561239 4.512527 3.352579 4.446352 2.547904 2.970946 1.541636 4.911280 4.852932 0.000000 4.004993 5.108731 3.562350 4.736742 3.202764 3.800144 2.201068 5.457112 4.943013 0.961138 0.000000 3.475614 3.212800 4.425015 4.354733 2.508828 1.467413 3.002104 4.481996 6.256898 3.964486 4.891774 0.000000 3.839430 3.437898 4.548433 4.913444 2.978941 2.021564 3.291553 3.952943 5.850779 4.006304 4.956393 0.978730 0.000000 3.821829 4.538184 3.446935 4.909530 2.953600 3.200711 2.063917 4.310951 4.272292 0.993768 1.581980 3.990540 3.789330 0.000000 3.575985 3.005804 4.680143 4.309629 2.942684 1.981388 3.653560 4.602690 6.590665 4.795847 5.692695 0.978709 1.576375 4.834015 0.000000 3.798631 2.850592 3.769833 5.006770 4.176671 3.909884 4.497081 0.973521 3.551955 5.198720 5.865196 3.961501 3.415687 4.655179 3.942422 0.000000 3.039234 1.932093 3.240293 4.156752 3.591120 3.381048 4.085701 1.529035 3.811794 5.038722 5.704836 3.588004 3.271633 4.669110 3.444536 0.969191 0.000000 3.740074 3.779244 2.707020 4.906768 4.214433 4.543789 4.013425 1.903515 0.962186 4.151589 4.391239 5.301160 4.891136 3.554671 5.656284 2.824799 3.057351 0.000000 2.904546 3.170499 1.753193 3.994795 3.530766 4.025040 3.387311 2.279109 1.559047 3.739913 3.943638 4.991649 4.757955 3.359467 5.321053 3.051004 2.970625 0.976748 0.000000 4.614372 4.098724 4.836365 5.901986 4.043436 3.365684 4.088985 3.069779 5.005256 4.373170 5.239712 2.782156 1.827046 3.747587 3.227617 2.654394 3.054683 4.115991 4.355671 0.000000 4.253324 3.542498 4.404784 5.549593 4.015874 3.455157 4.183732 2.190386 4.407136 4.652299 5.462763 3.082758 2.249946 4.030551 3.318432 1.674724 2.178282 3.544092 3.811156 0.995327 0.000000 5.545911 4.931019 5.772493 6.817957 4.973752 4.234976 5.021124 3.667981 5.665431 5.219522 6.079872 3.436207 2.460856 4.551174 3.791307 3.186620 3.714498 4.834720 5.185152 0.962320 1.577015 0.000000 3.760118 2.772591 4.980262 4.144440 3.803774 3.169939 4.735124 4.901044 6.997499 6.105327 6.910201 2.747173 3.206137 6.176870 1.817155 4.151448 3.423243 6.161386 5.750637 4.463808 4.184996 4.971050 0.000000 4.305597 3.438215 5.609727 4.409809 4.383558 3.822423 5.355159 5.802878 7.826433 6.779244 7.553056 3.451065 4.033201 6.946785 2.521257 5.068753 4.301565 7.013196 6.538637 5.393568 5.144465 5.876284 0.961649 0.000000 2.971339 1.914512 4.168602 3.329707 3.325772 2.921533 4.291258 4.381909 6.298016 5.726098 6.458288 2.946402 3.386571 5.814794 2.201663 3.749796 2.889922 5.508401 5.019076 4.501781 4.086050 5.135231 0.969473 1.549449 0.000000 4.465724 4.727127 3.960836 5.754595 3.889125 3.875887 3.285211 3.392499 3.580626 2.660595 3.170216 4.279593 3.709477 1.680871 5.033290 3.796708 4.149014 2.863090 3.141502 2.860131 3.075048 3.513095 6.310269 7.199466 5.992630 0.000000 4.482519 4.496509 4.237042 5.813309 3.837550 3.571403 3.425670 3.160067 4.031756 3.105151 3.804987 3.664352 2.954474 2.227626 4.385741 3.329930 3.737287 3.212820 3.510907 1.914713 2.274280 2.548925 5.715560 6.627601 5.513124 0.974647 0.000000 4.207070 4.397266 3.490432 5.505911 3.969005 4.080038 3.472623 2.705826 2.617918 3.087819 3.482108 4.616734 4.063380 2.194827 5.243900 3.305494 3.690110 1.923100 2.342737 3.120839 3.019249 3.805341 6.283218 7.183979 5.850884 0.972220 1.547175 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,-1.4347,.1927;-1.4132,-.3141,.9852;.1837,-1.9799,.7443;-2.0014,-2.3628,.1247;-.6673,-.9066,-1.1729;-.8625,.0967,-1.3734;.2309,-1.1662,-1.5711;1.1695,.9032,2.174;2.7711,-1.0973,2.5166;1.6344,-1.2864,-2.1975;2.081,-2.1347,-2.2668;-1.1098,1.5191,-1.6357;-.3738,2.056,-1.2778;2.229,-.6655,-1.6991;-1.9151,1.7582,-1.1335;.4787,1.5648,1.9931;-.3145,1.0325,1.829;2.2508,-.6306,1.8553;1.5643,-1.2505,1.5416;1.0899,2.6419,-.3547;.8633,2.3689,.5752;1.3131,3.5778,-.3321;-3.2242,1.5971,.1164;-4.1663,1.4757,-.0339;-2.9124,.8068,.5834;2.9337,.4818,-.6929;2.4262,1.3138,-.6963;2.8915,.1601,.2236; 0.5908368 0.5019255 0.4229461 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513794377652 -936.513794378 1 9.336472254823e+02 -4.134491419665e+03 1.307587982394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.10% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D+01 1.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.28D+00 1.90D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.71D-02 1.90D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.32D-04 1.20D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-07 3.18D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.23D-10 9.67D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-13 3.54D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.215 -1.742 85.478 -0.400 -0.319 78.403 101.837 -1.336 101.998 0.742 -0.958 92.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7374.300S Fri May 5 10:41:26 2023 -24.66616 -24.66200 -24.63871 -19.16806 -19.16759 -19.15293 -19.14977 -19.14478 -19.13898 -19.13866 -19.13043 -6.87697 -1.21495 -1.17629 -1.16271 -1.07077 -1.05751 -1.04609 -1.04123 -1.03550 -1.02659 -1.02075 -1.01486 -0.60728 -0.59591 -0.58170 -0.57229 -0.56872 -0.56084 -0.55368 -0.54988 -0.54324 -0.53459 -0.51341 -0.51032 -0.45655 -0.45560 -0.43680 -0.43427 -0.42993 -0.42214 -0.42038 -0.41078 -0.40355 -0.39891 -0.39375 -0.38454 -0.37797 -0.36769 -0.36048 -0.34938 -0.34566 -0.34439 -0.33737 -0.33584 -0.32733 -0.02081 0.00048 0.01567 0.01728 0.04641 0.05662 0.07033 0.07282 0.08214 0.08968 0.10384 0.10864 0.11260 0.12152 0.12724 0.13931 0.14065 0.14548 0.15246 0.15676 0.16286 0.17526 0.17659 0.18133 0.18963 0.19479 0.19637 0.20265 0.21521 0.21613 0.21986 0.22694 0.22991 0.23164 0.23722 0.24479 0.24785 0.25093 0.25666 0.26715 0.26770 0.27564 0.28127 0.28657 0.29352 0.30023 0.30355 0.30860 0.31579 0.31691 0.33359 0.33780 0.34905 0.35005 0.36784 0.37452 0.38644 0.39605 0.39711 0.41336 0.42708 0.44106 0.44879 0.46436 0.48204 0.48879 0.49283 0.51052 0.51415 0.52339 0.53141 0.53486 0.54866 0.55338 0.56215 0.57123 0.57903 0.58963 0.59828 0.60566 0.61167 0.62113 0.63026 0.63843 0.65534 0.67013 0.70801 0.77131 0.90916 0.92332 0.94861 0.94992 0.95945 0.97333 0.98844 0.99304 0.99629 1.00708 1.01212 1.02280 1.02829 1.03330 1.04466 1.05250 1.05588 1.06267 1.07178 1.07452 1.08763 1.09852 1.10575 1.12495 1.13725 1.17179 1.23482 1.24309 1.25914 1.27254 1.27906 1.28912 1.29389 1.30941 1.31324 1.31925 1.33411 1.33826 1.35789 1.36333 1.36691 1.37950 1.38123 1.38774 1.40116 1.41657 1.41873 1.42413 1.43447 1.44957 1.45717 1.47160 1.47842 1.49203 1.50442 1.50779 1.52507 1.54006 1.54778 1.55525 1.57795 1.59082 1.60361 1.62723 1.64345 1.64799 1.69270 1.71292 1.72119 1.74160 1.75063 1.76510 1.77288 1.80041 1.81213 1.85280 1.87918 1.97546 1.99257 2.00508 2.00820 2.02261 2.07281 2.09528 2.11818 2.15653 2.17178 2.20326 2.23019 2.24915 2.25748 2.27801 2.28573 2.29409 2.31212 2.32197 2.37266 2.39059 2.41273 2.42386 2.45667 2.48950 2.51882 2.52811 2.61111 2.62380 2.62981 2.66820 2.68176 2.69236 2.74209 2.75565 2.77667 2.80830 2.84005 2.87400 3.04537 3.05614 3.08202 3.10478 3.10987 3.11076 3.12209 3.12857 3.13087 3.14379 3.16714 3.18245 3.19394 3.22403 3.23646 3.27952 3.28575 3.28905 3.30240 3.30930 3.31754 3.33699 3.34483 3.47333 3.63995 3.64538 3.67921 3.69297 3.69967 3.72980 3.74385 3.78033 3.79725 3.80090 3.81051 3.81616 3.82737 3.83515 3.85889 3.88283 3.88725 3.89356 3.90130 3.90777 3.91959 3.92517 3.93164 3.96584 3.97353 4.08533 4.22913 4.24982 4.36726 4.64731 4.65419 4.96189 4.97195 4.98340 4.98727 4.99924 5.02316 5.05057 5.07377 5.32969 5.35517 5.37298 5.38711 5.39526 5.43206 5.47911 5.56881 5.62223 5.63812 5.64146 5.65460 5.66080 5.67733 5.71890 5.80870 6.34238 6.35128 6.35767 6.39968 6.42250 6.46719 6.53111 6.63515 6.66204 14.54797 49.84922 49.85966 49.88315 49.89672 49.91607 49.92890 49.94281 49.95411 66.82811 66.83758 66.85655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.075303 -0.523455 -0.436333 -0.265655 -0.941905 0.528951 0.534631 0.338685 0.316981 -0.677154 0.280590 -0.684469 0.378554 0.393001 0.373313 -0.595661 0.286225 -0.680261 0.296184 -0.755724 0.412865 0.305232 -0.574459 0.280487 0.281384 -0.622489 0.333750 0.341428 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.075303 -0.523455 -0.436333 -0.265655 0.121676 -0.003563 0.067398 0.029250 -0.067096 -0.037627 -0.012588 0.052688 -0.00000 7.84479181e-01 4.93947750e-01 6.07210902e-01 8.82147074e+01 -1.74160138e+00 8.54779200e+01 -4.00141989e-01 -3.19299096e-01 7.84026977e+01 -5.5750 -3.7694 -0.0006 0.0002 0.0006 3.6349 36.1268 46.1193 50.6020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1262 46.1189 50.5991 58.4718 61.6053 71.5512 89.7794 92.7357 115.8236 141.3645 153.0176 173.1909 180.1624 190.3192 199.5175 218.6587 229.0898 238.9706 248.0261 279.4123 283.3464 287.3978 304.8567 307.7779 331.4858 353.2564 368.5023 376.9883 399.5381 443.7471 479.4842 494.7736 498.9895 509.1907 525.9689 543.2719 558.8286 608.4352 631.3037 645.9252 722.3300 723.5619 740.3667 765.6009 803.1661 858.7643 910.2306 940.4160 971.3028 1049.2162 1096.9662 1145.6858 1202.7935 1276.9295 1618.9843 1629.0413 1640.2290 1668.9435 1679.0952 1693.6661 1715.8488 1786.8239 2419.3394 2855.3715 3222.5614 3267.9257 3535.9815 3571.6371 3597.3292 3631.1328 3654.4629 3703.1465 3732.1062 3767.0010 3873.6051 3881.6577 3888.9499 3895.4757 5.6262 8.3699 7.3151 6.6874 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16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-1.5615,-.3391;1.2732,-.4901,-1.1066;-.5807,-1.859,-.8385;1.5307,-2.6535,-.3741;.5507,-1.0569,1.0663;.9328,-.1159,1.2974;-.3566,-1.1753,1.5084;-1.1103,1.2252,-2.0776;-3.0601,-.4406,-2.4055;-1.7231,-1.0799,2.2156;-2.3099,-1.8387,2.2759;1.4445,1.2246,1.605;.7983,1.9011,1.3174;-2.223,-.3381,1.7827;2.2513,1.3447,1.0641;-.3034,1.7441,-1.9119;.3893,1.0724,-1.821;-2.4298,-.1091,-1.7585;-1.8494,-.8561,-1.5155;-.5845,2.7844,.5139;-.4609,2.526,-.4393;-.6375,3.7447,.5458;3.4412,1.0229,-.2711;4.353,.7296,-.1854;2.9682,.3261,-.7514;-2.7642,.9678,.8732;-2.1165,1.696,.8807;-2.8297,.6934,-.0572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.7724593135 28 28 28 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) -0.0300419026 0.000000 1.432947 0.000000 1.416349 2.320113 0.000000 1.365955 2.298530 2.303230 0.000000 1.501738 2.358943 2.356202 2.363072 0.000000 2.194761 2.456599 3.145039 3.096874 1.041593 0.000000 2.168312 3.156550 2.454693 3.048055 1.016215 1.682106 0.000000 3.755616 3.092898 3.365744 4.992082 4.225014 4.166916 4.380574 0.000000 4.443729 4.524110 3.258041 5.486257 5.046900 5.455321 4.813220 2.585456 0.000000 3.561239 4.512527 3.352579 4.446352 2.547904 2.970946 1.541636 4.911280 4.852932 0.000000 4.004993 5.108731 3.562350 4.736742 3.202764 3.800144 2.201068 5.457112 4.943013 0.961138 0.000000 3.475614 3.212800 4.425015 4.354733 2.508828 1.467413 3.002104 4.481996 6.256898 3.964486 4.891774 0.000000 3.839430 3.437898 4.548433 4.913444 2.978941 2.021564 3.291553 3.952943 5.850779 4.006304 4.956393 0.978730 0.000000 3.821829 4.538184 3.446935 4.909530 2.953600 3.200711 2.063917 4.310951 4.272292 0.993768 1.581980 3.990540 3.789330 0.000000 3.575985 3.005804 4.680143 4.309629 2.942684 1.981388 3.653560 4.602690 6.590665 4.795847 5.692695 0.978709 1.576375 4.834015 0.000000 3.798631 2.850592 3.769833 5.006770 4.176671 3.909884 4.497081 0.973521 3.551955 5.198720 5.865196 3.961501 3.415687 4.655179 3.942422 0.000000 3.039234 1.932093 3.240293 4.156752 3.591120 3.381048 4.085701 1.529035 3.811794 5.038722 5.704836 3.588004 3.271633 4.669110 3.444536 0.969191 0.000000 3.740074 3.779244 2.707020 4.906768 4.214433 4.543789 4.013425 1.903515 0.962186 4.151589 4.391239 5.301160 4.891136 3.554671 5.656284 2.824799 3.057351 0.000000 2.904546 3.170499 1.753193 3.994795 3.530766 4.025040 3.387311 2.279109 1.559047 3.739913 3.943638 4.991649 4.757955 3.359467 5.321053 3.051004 2.970625 0.976748 0.000000 4.614372 4.098724 4.836365 5.901986 4.043436 3.365684 4.088985 3.069779 5.005256 4.373170 5.239712 2.782156 1.827046 3.747587 3.227617 2.654394 3.054683 4.115991 4.355671 0.000000 4.253324 3.542498 4.404784 5.549593 4.015874 3.455157 4.183732 2.190386 4.407136 4.652299 5.462763 3.082758 2.249946 4.030551 3.318432 1.674724 2.178282 3.544092 3.811156 0.995327 0.000000 5.545911 4.931019 5.772493 6.817957 4.973752 4.234976 5.021124 3.667981 5.665431 5.219522 6.079872 3.436207 2.460856 4.551174 3.791307 3.186620 3.714498 4.834720 5.185152 0.962320 1.577015 0.000000 3.760118 2.772591 4.980262 4.144440 3.803774 3.169939 4.735124 4.901044 6.997499 6.105327 6.910201 2.747173 3.206137 6.176870 1.817155 4.151448 3.423243 6.161386 5.750637 4.463808 4.184996 4.971050 0.000000 4.305597 3.438215 5.609727 4.409809 4.383558 3.822423 5.355159 5.802878 7.826433 6.779244 7.553056 3.451065 4.033201 6.946785 2.521257 5.068753 4.301565 7.013196 6.538637 5.393568 5.144465 5.876284 0.961649 0.000000 2.971339 1.914512 4.168602 3.329707 3.325772 2.921533 4.291258 4.381909 6.298016 5.726098 6.458288 2.946402 3.386571 5.814794 2.201663 3.749796 2.889922 5.508401 5.019076 4.501781 4.086050 5.135231 0.969473 1.549449 0.000000 4.465724 4.727127 3.960836 5.754595 3.889125 3.875887 3.285211 3.392499 3.580626 2.660595 3.170216 4.279593 3.709477 1.680871 5.033290 3.796708 4.149014 2.863090 3.141502 2.860131 3.075048 3.513095 6.310269 7.199466 5.992630 0.000000 4.482519 4.496509 4.237042 5.813309 3.837550 3.571403 3.425670 3.160067 4.031756 3.105151 3.804987 3.664352 2.954474 2.227626 4.385741 3.329930 3.737287 3.212820 3.510907 1.914713 2.274280 2.548925 5.715560 6.627601 5.513124 0.974647 0.000000 4.207070 4.397266 3.490432 5.505911 3.969005 4.080038 3.472623 2.705826 2.617918 3.087819 3.482108 4.616734 4.063380 2.194827 5.243900 3.305494 3.690110 1.923100 2.342737 3.120839 3.019249 3.805341 6.283218 7.183979 5.850884 0.972220 1.547175 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,-1.4347,.1927;-1.4132,-.3141,.9852;.1837,-1.9799,.7443;-2.0014,-2.3628,.1247;-.6673,-.9066,-1.1729;-.8625,.0967,-1.3734;.2309,-1.1662,-1.5711;1.1695,.9032,2.174;2.7711,-1.0973,2.5166;1.6344,-1.2864,-2.1975;2.081,-2.1347,-2.2668;-1.1098,1.5191,-1.6357;-.3738,2.056,-1.2778;2.229,-.6655,-1.6991;-1.9151,1.7582,-1.1335;.4787,1.5648,1.9931;-.3145,1.0325,1.829;2.2508,-.6306,1.8553;1.5643,-1.2505,1.5416;1.0899,2.6419,-.3547;.8633,2.3689,.5752;1.3131,3.5778,-.3321;-3.2242,1.5971,.1164;-4.1663,1.4757,-.0339;-2.9124,.8068,.5834;2.9337,.4818,-.6929;2.4262,1.3138,-.6963;2.8915,.1601,.2236; 0.5908368 0.5019255 0.4229461 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513794377659 -936.513794378 1 9.336472208986e+02 -4.134491415866e+03 1.307587983179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT75.200S Fri May 5 10:41:36 2023 -24.66616 -24.66200 -24.63871 -19.16806 -19.16759 -19.15293 -19.14977 -19.14478 -19.13898 -19.13866 -19.13043 -6.87697 -1.21495 -1.17629 -1.16271 -1.07077 -1.05752 -1.04609 -1.04123 -1.03550 -1.02659 -1.02075 -1.01486 -0.60728 -0.59591 -0.58170 -0.57229 -0.56872 -0.56084 -0.55368 -0.54988 -0.54324 -0.53459 -0.51341 -0.51032 -0.45655 -0.45560 -0.43680 -0.43427 -0.42993 -0.42214 -0.42038 -0.41078 -0.40355 -0.39891 -0.39375 -0.38454 -0.37797 -0.36769 -0.36048 -0.34938 -0.34566 -0.34439 -0.33737 -0.33584 -0.32733 -0.02081 0.00048 0.01567 0.01728 0.04641 0.05662 0.07033 0.07282 0.08214 0.08968 0.10384 0.10864 0.11260 0.12152 0.12724 0.13931 0.14065 0.14548 0.15246 0.15676 0.16286 0.17526 0.17659 0.18133 0.18963 0.19479 0.19637 0.20265 0.21521 0.21613 0.21986 0.22694 0.22991 0.23164 0.23722 0.24479 0.24785 0.25093 0.25666 0.26715 0.26770 0.27564 0.28127 0.28657 0.29352 0.30023 0.30355 0.30860 0.31579 0.31691 0.33359 0.33780 0.34905 0.35005 0.36784 0.37452 0.38644 0.39605 0.39711 0.41336 0.42708 0.44106 0.44879 0.46436 0.48204 0.48879 0.49283 0.51051 0.51415 0.52339 0.53141 0.53486 0.54866 0.55338 0.56215 0.57123 0.57903 0.58963 0.59828 0.60566 0.61167 0.62113 0.63026 0.63843 0.65534 0.67013 0.70801 0.77131 0.90916 0.92332 0.94861 0.94992 0.95945 0.97333 0.98844 0.99304 0.99629 1.00708 1.01212 1.02280 1.02829 1.03330 1.04466 1.05250 1.05588 1.06267 1.07178 1.07452 1.08763 1.09852 1.10575 1.12495 1.13725 1.17179 1.23482 1.24309 1.25914 1.27254 1.27906 1.28912 1.29389 1.30941 1.31324 1.31925 1.33411 1.33826 1.35789 1.36333 1.36691 1.37950 1.38123 1.38774 1.40116 1.41657 1.41873 1.42413 1.43447 1.44957 1.45717 1.47160 1.47842 1.49203 1.50442 1.50779 1.52507 1.54006 1.54778 1.55525 1.57795 1.59082 1.60361 1.62723 1.64345 1.64799 1.69270 1.71292 1.72119 1.74160 1.75063 1.76510 1.77288 1.80041 1.81213 1.85280 1.87918 1.97546 1.99257 2.00508 2.00820 2.02261 2.07281 2.09528 2.11818 2.15653 2.17178 2.20326 2.23019 2.24915 2.25748 2.27801 2.28573 2.29409 2.31212 2.32197 2.37266 2.39059 2.41273 2.42386 2.45667 2.48950 2.51882 2.52811 2.61111 2.62380 2.62981 2.66820 2.68176 2.69236 2.74209 2.75565 2.77667 2.80830 2.84005 2.87400 3.04537 3.05614 3.08202 3.10478 3.10987 3.11076 3.12209 3.12857 3.13087 3.14379 3.16714 3.18245 3.19394 3.22403 3.23646 3.27952 3.28575 3.28905 3.30240 3.30930 3.31754 3.33699 3.34483 3.47333 3.63995 3.64538 3.67921 3.69297 3.69967 3.72980 3.74385 3.78033 3.79725 3.80090 3.81051 3.81616 3.82737 3.83515 3.85889 3.88283 3.88725 3.89356 3.90130 3.90777 3.91959 3.92517 3.93164 3.96584 3.97353 4.08533 4.22913 4.24982 4.36726 4.64731 4.65419 4.96189 4.97195 4.98340 4.98727 4.99924 5.02316 5.05057 5.07377 5.32969 5.35517 5.37298 5.38711 5.39526 5.43206 5.47911 5.56881 5.62223 5.63812 5.64146 5.65460 5.66080 5.67733 5.71890 5.80870 6.34238 6.35128 6.35767 6.39968 6.42250 6.46719 6.53111 6.63515 6.66204 14.54797 49.84922 49.85966 49.88315 49.89672 49.91607 49.92890 49.94281 49.95411 66.82811 66.83758 66.85656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.075303 -0.523455 -0.436333 -0.265654 -0.941905 0.528951 0.534631 0.338685 0.316981 -0.677155 0.280590 -0.684469 0.378554 0.393002 0.373313 -0.595661 0.286225 -0.680262 0.296184 -0.755725 0.412866 0.305232 -0.574459 0.280487 0.281384 -0.622489 0.333749 0.341428 -0.00000 1.9939 1.2555 1.5434 2.8168 -64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424 6.5920 0.1664 -6.7584 -10.2549 5.9390 -1.4424 -63.2597 34.9499 30.3588 48.4907 -0.2445 21.9342 21.0611 -30.5728 -17.2708 -0.7380 -1262.2614 -996.7278 -836.1527 -151.9764 86.2407 17.7038 -6.1557 41.3916 -34.1040 -416.7036 -334.1424 -320.4193 -11.6659 -12.7750 -38.2774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5137944 RMSD=4.342e-09 Dipole=-0.7149868,0.6562709,-0.5349763 Quadrupole=7.8885377,-2.4123576,-5.4761801,6.0815475,4.1720286,0.0890321 PG=C01 [X(B1F3H16O8)] 0 0.7108307048 -1.5614912889 -0.3390715984 0 1.2732146039 -0.4900660157 -1.1066053607 0 -0.5807128701 -1.8590090388 -0.8385147265 0 1.5306826542 -2.6534849799 -0.3740960304 0 0.550711965 -1.056878699 1.0662560033 0 0.9328349052 -0.1158725316 1.2973501211 0 -0.3566098474 -1.1752551142 1.5083506428 0 -1.1102623173 1.225212954 -2.0776207874 0 -3.0601395253 -0.4406348036 -2.4055154712 0 -1.7231158948 -1.0798544573 2.2156006659 0 -2.3099087264 -1.8386820753 2.2759369739 0 1.4444955805 1.2246017982 1.6049735055 0 0.7983084513 1.9011110952 1.3174161953 0 -2.2230494389 -0.3380670554 1.7827109118 0 2.2512911044 1.3446651711 1.064105871 0 -0.3034126027 1.744127568 -1.9118998372 0 0.3893187376 1.0724215267 -1.820988153 0 -2.4298255211 -0.1090698694 -1.7585442498 0 -1.8494263652 -0.8561256529 -1.5154766389 0 -0.5845406728 2.7844095252 0.513917053 0 -0.4609349713 2.5260119922 -0.4393026811 0 -0.6374875031 3.7447412289 0.54583978 0 3.4411824995 1.0228933483 -0.2710627522 0 4.3530017703 0.7296081111 -0.1853964479 0 2.9682004635 0.3261376704 -0.751373334 0 -2.7642339592 0.9677562957 0.8731666612 0 -2.1165078264 1.6959938566 0.8807337919 0 -2.8297427225 0.6933557037 -0.057222907 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-1.5615,-.3391;1.2732,-.4901,-1.1066;-.5807,-1.859,-.8385;1.5307,-2.6535,-.3741;.5507,-1.0569,1.0663;.9328,-.1159,1.2974;-.3566,-1.1753,1.5084;-1.1103,1.2252,-2.0776;-3.0601,-.4406,-2.4055;-1.7231,-1.0799,2.2156;-2.3099,-1.8387,2.2759;1.4445,1.2246,1.605;.7983,1.9011,1.3174;-2.223,-.3381,1.7827;2.2513,1.3447,1.0641;-.3034,1.7441,-1.9119;.3893,1.0724,-1.821;-2.4298,-.1091,-1.7585;-1.8494,-.8561,-1.5155;-.5845,2.7844,.5139;-.4609,2.526,-.4393;-.6375,3.7447,.5458;3.4412,1.0229,-.2711;4.353,.7296,-.1854;2.9682,.3261,-.7514;-2.7642,.9678,.8732;-2.1165,1.696,.8807;-2.8297,.6934,-.0572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.7724593135 28 28 28 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) -0.0300419026 0.000000 1.432947 0.000000 1.416349 2.320113 0.000000 1.365955 2.298530 2.303230 0.000000 1.501738 2.358943 2.356202 2.363072 0.000000 2.194761 2.456599 3.145039 3.096874 1.041593 0.000000 2.168312 3.156550 2.454693 3.048055 1.016215 1.682106 0.000000 3.755616 3.092898 3.365744 4.992082 4.225014 4.166916 4.380574 0.000000 4.443729 4.524110 3.258041 5.486257 5.046900 5.455321 4.813220 2.585456 0.000000 3.561239 4.512527 3.352579 4.446352 2.547904 2.970946 1.541636 4.911280 4.852932 0.000000 4.004993 5.108731 3.562350 4.736742 3.202764 3.800144 2.201068 5.457112 4.943013 0.961138 0.000000 3.475614 3.212800 4.425015 4.354733 2.508828 1.467413 3.002104 4.481996 6.256898 3.964486 4.891774 0.000000 3.839430 3.437898 4.548433 4.913444 2.978941 2.021564 3.291553 3.952943 5.850779 4.006304 4.956393 0.978730 0.000000 3.821829 4.538184 3.446935 4.909530 2.953600 3.200711 2.063917 4.310951 4.272292 0.993768 1.581980 3.990540 3.789330 0.000000 3.575985 3.005804 4.680143 4.309629 2.942684 1.981388 3.653560 4.602690 6.590665 4.795847 5.692695 0.978709 1.576375 4.834015 0.000000 3.798631 2.850592 3.769833 5.006770 4.176671 3.909884 4.497081 0.973521 3.551955 5.198720 5.865196 3.961501 3.415687 4.655179 3.942422 0.000000 3.039234 1.932093 3.240293 4.156752 3.591120 3.381048 4.085701 1.529035 3.811794 5.038722 5.704836 3.588004 3.271633 4.669110 3.444536 0.969191 0.000000 3.740074 3.779244 2.707020 4.906768 4.214433 4.543789 4.013425 1.903515 0.962186 4.151589 4.391239 5.301160 4.891136 3.554671 5.656284 2.824799 3.057351 0.000000 2.904546 3.170499 1.753193 3.994795 3.530766 4.025040 3.387311 2.279109 1.559047 3.739913 3.943638 4.991649 4.757955 3.359467 5.321053 3.051004 2.970625 0.976748 0.000000 4.614372 4.098724 4.836365 5.901986 4.043436 3.365684 4.088985 3.069779 5.005256 4.373170 5.239712 2.782156 1.827046 3.747587 3.227617 2.654394 3.054683 4.115991 4.355671 0.000000 4.253324 3.542498 4.404784 5.549593 4.015874 3.455157 4.183732 2.190386 4.407136 4.652299 5.462763 3.082758 2.249946 4.030551 3.318432 1.674724 2.178282 3.544092 3.811156 0.995327 0.000000 5.545911 4.931019 5.772493 6.817957 4.973752 4.234976 5.021124 3.667981 5.665431 5.219522 6.079872 3.436207 2.460856 4.551174 3.791307 3.186620 3.714498 4.834720 5.185152 0.962320 1.577015 0.000000 3.760118 2.772591 4.980262 4.144440 3.803774 3.169939 4.735124 4.901044 6.997499 6.105327 6.910201 2.747173 3.206137 6.176870 1.817155 4.151448 3.423243 6.161386 5.750637 4.463808 4.184996 4.971050 0.000000 4.305597 3.438215 5.609727 4.409809 4.383558 3.822423 5.355159 5.802878 7.826433 6.779244 7.553056 3.451065 4.033201 6.946785 2.521257 5.068753 4.301565 7.013196 6.538637 5.393568 5.144465 5.876284 0.961649 0.000000 2.971339 1.914512 4.168602 3.329707 3.325772 2.921533 4.291258 4.381909 6.298016 5.726098 6.458288 2.946402 3.386571 5.814794 2.201663 3.749796 2.889922 5.508401 5.019076 4.501781 4.086050 5.135231 0.969473 1.549449 0.000000 4.465724 4.727127 3.960836 5.754595 3.889125 3.875887 3.285211 3.392499 3.580626 2.660595 3.170216 4.279593 3.709477 1.680871 5.033290 3.796708 4.149014 2.863090 3.141502 2.860131 3.075048 3.513095 6.310269 7.199466 5.992630 0.000000 4.482519 4.496509 4.237042 5.813309 3.837550 3.571403 3.425670 3.160067 4.031756 3.105151 3.804987 3.664352 2.954474 2.227626 4.385741 3.329930 3.737287 3.212820 3.510907 1.914713 2.274280 2.548925 5.715560 6.627601 5.513124 0.974647 0.000000 4.207070 4.397266 3.490432 5.505911 3.969005 4.080038 3.472623 2.705826 2.617918 3.087819 3.482108 4.616734 4.063380 2.194827 5.243900 3.305494 3.690110 1.923100 2.342737 3.120839 3.019249 3.805341 6.283218 7.183979 5.850884 0.972220 1.547175 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,-1.4347,.1927;-1.4132,-.3141,.9852;.1837,-1.9799,.7443;-2.0014,-2.3628,.1247;-.6673,-.9066,-1.1729;-.8625,.0967,-1.3734;.2309,-1.1662,-1.5711;1.1695,.9032,2.174;2.7711,-1.0973,2.5166;1.6344,-1.2864,-2.1975;2.081,-2.1347,-2.2668;-1.1098,1.5191,-1.6357;-.3738,2.056,-1.2778;2.229,-.6655,-1.6991;-1.9151,1.7582,-1.1335;.4787,1.5648,1.9931;-.3145,1.0325,1.829;2.2508,-.6306,1.8553;1.5643,-1.2505,1.5416;1.0899,2.6419,-.3547;.8633,2.3689,.5752;1.3131,3.5778,-.3321;-3.2242,1.5971,.1164;-4.1663,1.4757,-.0339;-2.9124,.8068,.5834;2.9337,.4818,-.6929;2.4262,1.3138,-.6963;2.8915,.1601,.2236; 0.5908368 0.5019255 0.4229461 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= 360 RedAO= T EigKep= 1.71D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513794377659 -936.513794378 1 9.336472208986e+02 -4.134491415866e+03 1.307587983179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5222 164.82 0.0216 0.000 56 57 0.69076 -936.237358673 2 Singlet-A 7.7456 160.07 0.0427 0.000 54 57 0.49705 55 57 0.48207 3 Singlet-A 7.8403 158.14 0.0211 0.000 52 58 0.13570 54 57 -0.43115 54 58 -0.16717 55 57 0.45373 55 58 0.18478 4 Singlet-A 7.9750 155.47 0.0647 0.000 52 58 0.18441 53 57 0.61270 53 59 0.12867 53 60 -0.11137 5 Singlet-A 8.0001 154.98 0.0343 0.000 51 57 -0.15256 51 60 -0.11367 52 57 0.55489 52 58 0.22674 53 57 -0.13015 53 58 0.12855 54 57 0.12052 55 57 -0.13137 6 Singlet-A 8.0950 153.16 0.0312 0.000 51 57 0.61975 51 58 0.10045 51 59 0.10044 51 60 0.12957 52 58 0.10814 52 60 -0.10588 53 57 -0.10441 7 Singlet-A 8.1793 151.58 0.0522 0.000 50 57 0.63835 50 58 -0.19922 50 59 -0.13480 8 Singlet-A 8.3383 148.69 0.0049 0.000 56 58 0.65016 56 60 0.20515 9 Singlet-A 8.4179 147.29 0.0092 0.000 52 57 -0.27316 53 57 -0.12674 54 57 0.15540 54 58 -0.28888 55 57 -0.15210 55 58 0.48443 10 Singlet-A 8.4975 145.91 0.0020 0.000 53 57 0.10278 54 58 0.49591 55 58 0.41115 56 59 -0.13051 56 60 0.10675 11 Singlet-A 8.5137 145.63 0.0204 0.000 49 57 0.16089 52 57 0.12729 53 57 -0.13805 53 58 -0.14904 53 59 0.10765 55 58 0.13033 56 59 0.52441 56 60 -0.22618 12 Singlet-A 8.5864 144.40 0.0052 0.000 49 57 -0.20042 51 58 0.11140 52 57 -0.23631 52 58 0.42012 53 58 0.18524 54 58 0.28843 55 58 -0.11934 56 59 0.17416 13 Singlet-A 8.6650 143.09 0.0115 0.000 49 57 -0.20388 56 58 -0.21313 56 59 0.32646 56 60 0.50947 14 Singlet-A 8.6891 142.69 0.0120 0.000 49 57 0.47840 52 58 0.25663 53 58 -0.18475 53 60 -0.11971 56 60 0.29551 15 Singlet-A 8.7754 141.29 0.0275 0.000 49 57 0.20372 51 57 -0.16054 51 58 0.22930 51 59 0.14088 51 60 0.17491 52 58 -0.12466 52 60 -0.18542 53 58 0.27864 53 59 -0.14407 53 60 0.13064 55 59 0.21354 55 60 0.24418 56 59 0.12392 16 Singlet-A 8.7831 141.16 0.0040 0.000 49 57 0.29979 51 57 0.11414 51 58 -0.21944 51 59 -0.10689 51 60 -0.21534 52 59 0.12308 53 57 0.11123 53 58 0.29738 53 59 -0.18549 53 60 0.19622 55 59 -0.12472 55 60 -0.17542 17 Singlet-A 8.8428 140.21 0.0081 0.000 51 58 -0.19849 51 60 -0.14841 52 59 0.10356 53 59 -0.10644 54 58 -0.10880 54 59 0.30539 54 60 0.31084 55 59 0.31009 55 60 0.23543 18 Singlet-A 8.8951 139.38 0.0097 0.000 52 58 -0.19706 53 58 0.35213 53 59 0.32270 53 60 -0.19622 54 59 0.31806 54 60 0.15689 55 59 -0.11053 56 60 0.10020 19 Singlet-A 8.9085 139.17 0.0042 0.000 51 58 -0.26336 53 58 0.23045 53 59 0.17247 53 60 -0.14126 54 59 -0.18335 54 60 -0.32248 55 59 0.17141 55 60 0.32490 20 Singlet-A 8.9732 138.17 0.0038 0.000 48 57 0.57892 50 58 0.12238 51 58 -0.10482 55 59 0.24358 55 60 -0.19430 PT6068.200S Fri May 5 10:54:15 2023 -24.66616 -24.66200 -24.63871 -19.16806 -19.16759 -19.15293 -19.14977 -19.14478 -19.13898 -19.13866 -19.13043 -6.87697 -1.21495 -1.17629 -1.16271 -1.07077 -1.05752 -1.04609 -1.04123 -1.03550 -1.02659 -1.02075 -1.01486 -0.60728 -0.59591 -0.58170 -0.57229 -0.56872 -0.56084 -0.55368 -0.54988 -0.54324 -0.53459 -0.51341 -0.51032 -0.45655 -0.45560 -0.43680 -0.43427 -0.42993 -0.42214 -0.42038 -0.41078 -0.40355 -0.39891 -0.39375 -0.38454 -0.37797 -0.36769 -0.36048 -0.34938 -0.34566 -0.34439 -0.33737 -0.33584 -0.32733 -0.02081 0.00048 0.01567 0.01728 0.04641 0.05662 0.07033 0.07282 0.08214 0.08968 0.10384 0.10864 0.11260 0.12152 0.12724 0.13931 0.14065 0.14548 0.15246 0.15676 0.16286 0.17526 0.17659 0.18133 0.18963 0.19479 0.19637 0.20265 0.21521 0.21613 0.21986 0.22694 0.22991 0.23164 0.23722 0.24479 0.24785 0.25093 0.25666 0.26715 0.26770 0.27564 0.28127 0.28657 0.29352 0.30023 0.30355 0.30860 0.31579 0.31691 0.33359 0.33780 0.34905 0.35005 0.36784 0.37452 0.38644 0.39605 0.39711 0.41336 0.42708 0.44106 0.44879 0.46436 0.48204 0.48879 0.49283 0.51051 0.51415 0.52339 0.53141 0.53486 0.54866 0.55338 0.56215 0.57123 0.57903 0.58963 0.59828 0.60566 0.61167 0.62113 0.63026 0.63843 0.65534 0.67013 0.70801 0.77131 0.90916 0.92332 0.94861 0.94992 0.95945 0.97333 0.98844 0.99304 0.99629 1.00708 1.01212 1.02280 1.02829 1.03330 1.04466 1.05250 1.05588 1.06267 1.07178 1.07452 1.08763 1.09852 1.10575 1.12495 1.13725 1.17179 1.23482 1.24309 1.25914 1.27254 1.27906 1.28912 1.29389 1.30941 1.31324 1.31925 1.33411 1.33826 1.35789 1.36333 1.36691 1.37950 1.38123 1.38774 1.40116 1.41657 1.41873 1.42413 1.43447 1.44957 1.45717 1.47160 1.47842 1.49203 1.50442 1.50779 1.52507 1.54006 1.54778 1.55525 1.57795 1.59082 1.60361 1.62723 1.64345 1.64799 1.69270 1.71292 1.72119 1.74160 1.75063 1.76510 1.77288 1.80041 1.81213 1.85280 1.87918 1.97546 1.99257 2.00508 2.00820 2.02261 2.07281 2.09528 2.11818 2.15653 2.17178 2.20326 2.23019 2.24915 2.25748 2.27801 2.28573 2.29409 2.31212 2.32197 2.37266 2.39059 2.41273 2.42386 2.45667 2.48950 2.51882 2.52811 2.61111 2.62380 2.62981 2.66820 2.68176 2.69236 2.74209 2.75565 2.77667 2.80830 2.84005 2.87400 3.04537 3.05614 3.08202 3.10478 3.10987 3.11076 3.12209 3.12857 3.13087 3.14379 3.16714 3.18245 3.19394 3.22403 3.23646 3.27952 3.28575 3.28905 3.30240 3.30930 3.31754 3.33699 3.34483 3.47333 3.63995 3.64538 3.67921 3.69297 3.69967 3.72980 3.74385 3.78033 3.79725 3.80090 3.81051 3.81616 3.82737 3.83515 3.85889 3.88283 3.88725 3.89356 3.90130 3.90777 3.91959 3.92517 3.93164 3.96584 3.97353 4.08533 4.22913 4.24982 4.36726 4.64731 4.65419 4.96189 4.97195 4.98340 4.98727 4.99924 5.02316 5.05057 5.07377 5.32969 5.35517 5.37298 5.38711 5.39526 5.43206 5.47911 5.56881 5.62223 5.63812 5.64146 5.65460 5.66080 5.67733 5.71890 5.80870 6.34238 6.35128 6.35767 6.39968 6.42250 6.46719 6.53111 6.63515 6.66204 14.54797 49.84922 49.85966 49.88315 49.89672 49.91607 49.92890 49.94281 49.95411 66.82811 66.83758 66.85656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.075303 -0.523455 -0.436333 -0.265654 -0.941905 0.528951 0.534631 0.338685 0.316981 -0.677155 0.280590 -0.684469 0.378554 0.393002 0.373313 -0.595661 0.286225 -0.680262 0.296184 -0.755725 0.412866 0.305232 -0.574459 0.280487 0.281384 -0.622489 0.333749 0.341428 -0.00000 1.9939 1.2555 1.5434 2.8168 -64.3272 -70.7528 -77.6775 -10.2549 5.9390 -1.4424 6.5920 0.1664 -6.7584 -10.2549 5.9390 -1.4424 -63.2597 34.9499 30.3588 48.4907 -0.2445 21.9342 21.0611 -30.5728 -17.2708 -0.7380 -1262.2614 -996.7278 -836.1527 -151.9764 86.2407 17.7038 -6.1557 41.3916 -34.1040 -416.7036 -334.1424 -320.4193 -11.6659 -12.7750 -38.2774 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5137944 RMSD=4.343e-09 PG=C01 [X(B1F3H16O8)] 0 0.7108307048 -1.5614912889 -0.3390715984 0 1.2732146039 -0.4900660157 -1.1066053607 0 -0.5807128701 -1.8590090388 -0.8385147265 0 1.5306826542 -2.6534849799 -0.3740960304 0 0.550711965 -1.056878699 1.0662560033 0 0.9328349052 -0.1158725316 1.2973501211 0 -0.3566098474 -1.1752551142 1.5083506428 0 -1.1102623173 1.225212954 -2.0776207874 0 -3.0601395253 -0.4406348036 -2.4055154712 0 -1.7231158948 -1.0798544573 2.2156006659 0 -2.3099087264 -1.8386820753 2.2759369739 0 1.4444955805 1.2246017982 1.6049735055 0 0.7983084513 1.9011110952 1.3174161953 0 -2.2230494389 -0.3380670554 1.7827109118 0 2.2512911044 1.3446651711 1.064105871 0 -0.3034126027 1.744127568 -1.9118998372 0 0.3893187376 1.0724215267 -1.820988153 0 -2.4298255211 -0.1090698694 -1.7585442498 0 -1.8494263652 -0.8561256529 -1.5154766389 0 -0.5845406728 2.7844095252 0.513917053 0 -0.4609349713 2.5260119922 -0.4393026811 0 -0.6374875031 3.7447412289 0.54583978 0 3.4411824995 1.0228933483 -0.2710627522 0 4.3530017703 0.7296081111 -0.1853964479 0 2.9682004635 0.3261376704 -0.751373334 0 -2.7642339592 0.9677562957 0.8731666612 0 -2.1165078264 1.6959938566 0.8807337919 0 -2.8297427225 0.6933557037 -0.057222907 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-1.5615,-.3391;1.2732,-.4901,-1.1066;-.5807,-1.859,-.8385;1.5307,-2.6535,-.3741;.5507,-1.0569,1.0663;.9328,-.1159,1.2974;-.3566,-1.1753,1.5084;-1.1103,1.2252,-2.0776;-3.0601,-.4406,-2.4055;-1.7231,-1.0799,2.2156;-2.3099,-1.8387,2.2759;1.4445,1.2246,1.605;.7983,1.9011,1.3174;-2.223,-.3381,1.7827;2.2513,1.3447,1.0641;-.3034,1.7441,-1.9119;.3893,1.0724,-1.821;-2.4298,-.1091,-1.7585;-1.8494,-.8561,-1.5155;-.5845,2.7844,.5139;-.4609,2.526,-.4393;-.6375,3.7447,.5458;3.4412,1.0229,-.2711;4.353,.7296,-.1854;2.9682,.3261,-.7514;-2.7642,.9678,.8732;-2.1165,1.696,.8807;-2.8297,.6934,-.0572; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 956.7724593135 28 28 28 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) -0.0300419026 0.000000 1.432947 0.000000 1.416349 2.320113 0.000000 1.365955 2.298530 2.303230 0.000000 1.501738 2.358943 2.356202 2.363072 0.000000 2.194761 2.456599 3.145039 3.096874 1.041593 0.000000 2.168312 3.156550 2.454693 3.048055 1.016215 1.682106 0.000000 3.755616 3.092898 3.365744 4.992082 4.225014 4.166916 4.380574 0.000000 4.443729 4.524110 3.258041 5.486257 5.046900 5.455321 4.813220 2.585456 0.000000 3.561239 4.512527 3.352579 4.446352 2.547904 2.970946 1.541636 4.911280 4.852932 0.000000 4.004993 5.108731 3.562350 4.736742 3.202764 3.800144 2.201068 5.457112 4.943013 0.961138 0.000000 3.475614 3.212800 4.425015 4.354733 2.508828 1.467413 3.002104 4.481996 6.256898 3.964486 4.891774 0.000000 3.839430 3.437898 4.548433 4.913444 2.978941 2.021564 3.291553 3.952943 5.850779 4.006304 4.956393 0.978730 0.000000 3.821829 4.538184 3.446935 4.909530 2.953600 3.200711 2.063917 4.310951 4.272292 0.993768 1.581980 3.990540 3.789330 0.000000 3.575985 3.005804 4.680143 4.309629 2.942684 1.981388 3.653560 4.602690 6.590665 4.795847 5.692695 0.978709 1.576375 4.834015 0.000000 3.798631 2.850592 3.769833 5.006770 4.176671 3.909884 4.497081 0.973521 3.551955 5.198720 5.865196 3.961501 3.415687 4.655179 3.942422 0.000000 3.039234 1.932093 3.240293 4.156752 3.591120 3.381048 4.085701 1.529035 3.811794 5.038722 5.704836 3.588004 3.271633 4.669110 3.444536 0.969191 0.000000 3.740074 3.779244 2.707020 4.906768 4.214433 4.543789 4.013425 1.903515 0.962186 4.151589 4.391239 5.301160 4.891136 3.554671 5.656284 2.824799 3.057351 0.000000 2.904546 3.170499 1.753193 3.994795 3.530766 4.025040 3.387311 2.279109 1.559047 3.739913 3.943638 4.991649 4.757955 3.359467 5.321053 3.051004 2.970625 0.976748 0.000000 4.614372 4.098724 4.836365 5.901986 4.043436 3.365684 4.088985 3.069779 5.005256 4.373170 5.239712 2.782156 1.827046 3.747587 3.227617 2.654394 3.054683 4.115991 4.355671 0.000000 4.253324 3.542498 4.404784 5.549593 4.015874 3.455157 4.183732 2.190386 4.407136 4.652299 5.462763 3.082758 2.249946 4.030551 3.318432 1.674724 2.178282 3.544092 3.811156 0.995327 0.000000 5.545911 4.931019 5.772493 6.817957 4.973752 4.234976 5.021124 3.667981 5.665431 5.219522 6.079872 3.436207 2.460856 4.551174 3.791307 3.186620 3.714498 4.834720 5.185152 0.962320 1.577015 0.000000 3.760118 2.772591 4.980262 4.144440 3.803774 3.169939 4.735124 4.901044 6.997499 6.105327 6.910201 2.747173 3.206137 6.176870 1.817155 4.151448 3.423243 6.161386 5.750637 4.463808 4.184996 4.971050 0.000000 4.305597 3.438215 5.609727 4.409809 4.383558 3.822423 5.355159 5.802878 7.826433 6.779244 7.553056 3.451065 4.033201 6.946785 2.521257 5.068753 4.301565 7.013196 6.538637 5.393568 5.144465 5.876284 0.961649 0.000000 2.971339 1.914512 4.168602 3.329707 3.325772 2.921533 4.291258 4.381909 6.298016 5.726098 6.458288 2.946402 3.386571 5.814794 2.201663 3.749796 2.889922 5.508401 5.019076 4.501781 4.086050 5.135231 0.969473 1.549449 0.000000 4.465724 4.727127 3.960836 5.754595 3.889125 3.875887 3.285211 3.392499 3.580626 2.660595 3.170216 4.279593 3.709477 1.680871 5.033290 3.796708 4.149014 2.863090 3.141502 2.860131 3.075048 3.513095 6.310269 7.199466 5.992630 0.000000 4.482519 4.496509 4.237042 5.813309 3.837550 3.571403 3.425670 3.160067 4.031756 3.105151 3.804987 3.664352 2.954474 2.227626 4.385741 3.329930 3.737287 3.212820 3.510907 1.914713 2.274280 2.548925 5.715560 6.627601 5.513124 0.974647 0.000000 4.207070 4.397266 3.490432 5.505911 3.969005 4.080038 3.472623 2.705826 2.617918 3.087819 3.482108 4.616734 4.063380 2.194827 5.243900 3.305494 3.690110 1.923100 2.342737 3.120839 3.019249 3.805341 6.283218 7.183979 5.850884 0.972220 1.547175 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0014,-1.4347,.1927;-1.4132,-.3141,.9852;.1837,-1.9799,.7443;-2.0014,-2.3628,.1247;-.6673,-.9066,-1.1729;-.8625,.0967,-1.3734;.2309,-1.1662,-1.5711;1.1695,.9032,2.174;2.7711,-1.0973,2.5166;1.6344,-1.2864,-2.1975;2.081,-2.1347,-2.2668;-1.1098,1.5191,-1.6357;-.3738,2.056,-1.2778;2.229,-.6655,-1.6991;-1.9151,1.7582,-1.1335;.4787,1.5648,1.9931;-.3145,1.0325,1.829;2.2508,-.6306,1.8553;1.5643,-1.2505,1.5416;1.0899,2.6419,-.3547;.8633,2.3689,.5752;1.3131,3.5778,-.3321;-3.2242,1.5971,.1164;-4.1663,1.4757,-.0339;-2.9124,.8068,.5834;2.9337,.4818,-.6929;2.4262,1.3138,-.6963;2.8915,.1601,.2236; 0.5908368 0.5019255 0.4229461 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= 612 RedAO= T EigKep= 3.62D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 677 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.520321755475 -936.560957065823 -0.040635310348 -936.561164526567 -0.000207460744 -936.561446762112 -0.000282235545 -936.561464479850 -0.000017717738 -936.561465797558 -0.000001317708 -936.561465886526 -0.000000088968 -936.561465900172 -0.000000013646 -936.561465900332 -0.000000000161 -936.561465900399 -0.000000000067 -936.561465900 10 9.335079087946e+02 -4.134725883240e+03 1.307914091135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.74439 5.75215 5.75740 5.77231 5.77964 5.78976 5.80584 5.84222 5.85179 5.86315 5.96678 6.10365 6.45038 6.49157 6.52437 6.53429 6.55525 6.57614 6.64276 6.64942 6.65145 6.65922 6.67174 6.71386 6.73430 6.76373 6.77185 6.82021 6.85911 6.88434 6.91443 6.92528 6.93774 6.95209 6.96896 6.97783 6.98230 6.99172 6.99722 7.00115 7.02358 7.04682 7.05282 7.06311 7.09666 7.11399 7.14525 7.16670 7.16771 7.24593 7.34979 7.36394 7.41895 7.45444 7.47595 7.68022 8.03814 8.05253 14.33106 14.33587 14.34991 14.37239 14.37832 14.38392 14.39019 14.40339 14.40459 14.40992 14.42055 14.42814 14.43349 14.43676 14.44445 14.45157 14.45713 14.46607 14.46793 14.47638 14.48213 14.48680 14.51259 14.59733 14.65006 14.65587 14.66108 14.67262 14.67678 14.68913 14.70808 14.78338 14.92078 15.01976 15.02657 15.03844 15.04180 15.06473 15.07331 15.08375 16.00332 19.33477 19.35688 19.36189 19.36998 19.38002 19.38755 19.41825 19.43551 19.44316 19.48877 19.52413 19.58881 19.60986 19.63992 19.66286 49.97370 49.99934 50.01032 50.01778 50.03743 50.05769 50.07479 50.14169 66.98786 67.05987 67.09558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.128056 -0.410508 -0.411790 -0.459033 -1.021678 0.636635 0.593684 0.318208 0.277694 -0.714599 0.226569 -0.769754 0.389359 0.460874 0.379793 -0.625962 0.302665 -0.637918 0.351083 -0.743721 0.469278 0.265255 -0.579356 0.241024 0.325709 -0.633658 0.323119 0.318973 -0.00000 2.0182 1.3791 1.3339 2.7846 -64.0624 -70.2014 -76.5892 -10.0935 5.7083 -1.3033 6.2219 0.0829 -6.3049 -10.0935 5.7083 -1.3033 -59.7995 34.7035 28.2317 46.5317 0.7965 20.8264 20.8728 -29.2076 -16.7672 -0.7254 -1259.2789 -993.2124 -827.2566 -149.8614 84.1344 16.0760 -5.2927 40.9254 -31.7457 -414.4266 -332.3491 -317.2283 -12.3261 -13.3418 -36.9351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-064 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5614659 RMSD=2.668e-09 Dipole=-0.7112239,0.7013124,-0.4500902 Quadrupole=7.559684,-2.4306623,-5.1290217,6.0113608,4.0167283,0.0019829 PG=C01 [X(B1F3H16O8)] 0 0.7108307048 -1.5614912889 -0.3390715984 0 1.2732146039 -0.4900660157 -1.1066053607 0 -0.5807128701 -1.8590090388 -0.8385147265 0 1.5306826542 -2.6534849799 -0.3740960304 0 0.550711965 -1.056878699 1.0662560033 0 0.9328349052 -0.1158725316 1.2973501211 0 -0.3566098474 -1.1752551142 1.5083506428 0 -1.1102623173 1.225212954 -2.0776207874 0 -3.0601395253 -0.4406348036 -2.4055154712 0 -1.7231158948 -1.0798544573 2.2156006659 0 -2.3099087264 -1.8386820753 2.2759369739 0 1.4444955805 1.2246017982 1.6049735055 0 0.7983084513 1.9011110952 1.3174161953 0 -2.2230494389 -0.3380670554 1.7827109118 0 2.2512911044 1.3446651711 1.064105871 0 -0.3034126027 1.744127568 -1.9118998372 0 0.3893187376 1.0724215267 -1.820988153 0 -2.4298255211 -0.1090698694 -1.7585442498 0 -1.8494263652 -0.8561256529 -1.5154766389 0 -0.5845406728 2.7844095252 0.513917053 0 -0.4609349713 2.5260119922 -0.4393026811 0 -0.6374875031 3.7447412289 0.54583978 0 3.4411824995 1.0228933483 -0.2710627522 0 4.3530017703 0.7296081111 -0.1853964479 0 2.9682004635 0.3261376704 -0.751373334 0 -2.7642339592 0.9677562957 0.8731666612 0 -2.1165078264 1.6959938566 0.8807337919 0 -2.8297427225 0.6933557037 -0.057222907