Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-BF3 CONF86 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0294,.8973,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8012,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4884,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5457,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6839,2.1501;2.422,2.0736,-1.8797;1.9187,2.46,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212261/Gau-16966.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212261/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF86/ #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 6Agua-BF3 CONF86 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3896 1.3871 1.3882 1.5177 1.0342 1.0161 1.475 1.5453 0.961 0.9587 0.9681 0.9863 0.9597 1.7268 0.9984 0.9599 1.6083 0.9861 1.6935 0.9656 0.9598 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.0631 110.9277 107.2248 110.8218 107.225 109.4298 116.1091 114.0529 108.9875 103.6841 112.7407 106.2376 115.5428 111.8542 105.8177 114.5131 106.1781 108.5917 107.5932 103.7218 98.8343 105.5624 104.3909 110.8007 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 16 1 1 5 10 16 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.9371 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 179.4294 165.8586 178.217 172.6489 181.9454 185.952 182.7863 184.7223 178.8985 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -65.3702 166.6389 175.2854 47.2946 55.0212 -72.9696 6.2704 -107.8388 -123.3127 122.578 30.7055 -90.4309 160.2046 39.0681 69.2215 -36.4503 -174.8601 79.468 103.8188 -15.2291 -133.726 107.2261 -94.8382 153.9135 27.0675 -84.1808 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 302 A 292 A 456 302 666.8791478803 22 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= 292 RedAO= T EigKep= 2.51D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 37 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00110 0.00113 0.00399 0.00684 0.00921 0.01119 0.01278 0.01641 0.02056 0.02170 0.02268 0.02564 0.03050 0.03141 0.03436 0.03647 0.04475 0.04678 0.04863 0.05998 0.06094 0.06910 0.07408 0.07868 0.08109 0.09025 0.09612 0.10499 0.10627 0.11638 0.12253 0.12774 0.14650 0.15490 0.15980 0.16544 0.18599 0.22179 0.24283 0.25472 0.27323 0.31746 0.39916 0.41740 0.42986 0.46256 0.48064 0.49351 0.50268 0.51505 0.54649 0.55202 0.55495 0.55664 0.55833 0.56234 0.63409 1.30597 4.04438 -6.51803839e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63151 2.64239 2.64859 2.87470 1.92812 1.90837 2.90509 2.98919 1.81861 1.81640 1.83446 1.86657 1.81828 3.26810 1.87706 1.81827 3.15047 1.86621 3.26269 1.83752 1.82354 1.96378 1.93134 1.87212 1.92680 1.86044 1.90649 2.01569 1.98992 1.92013 1.83525 2.06925 1.86444 2.01768 2.02742 1.85270 2.15221 1.86887 1.90808 2.08532 1.84594 1.74288 1.83715 1.79227 1.91517 3.17280 3.14432 2.85863 3.07059 2.95155 3.14149 3.24659 3.21080 3.24098 3.16670 -1.12579 2.90822 3.05017 0.80100 0.96825 -1.28092 -0.01937 -2.09606 -2.28113 1.92536 0.36322 -1.83101 2.64751 0.45328 1.60563 -0.33194 -2.52947 1.81614 1.97341 -0.25153 -2.08275 1.97549 -1.55145 2.84782 0.78911 -1.09481 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00002 -0.00000 0.00003 0.00003 -0.00012 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00015 0.00001 0.00000 -0.00001 0.00001 -0.00012 -0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00005 -0.00001 0.00000 0.00013 0.00001 -0.00003 -0.00005 -0.00001 -0.00007 0.00002 0.00004 -0.00001 0.00001 0.00010 0.00005 -0.00002 -0.00012 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 0.00005 0.00002 0.00009 -0.00002 0.00004 0.00001 0.00008 0.00011 0.00001 0.00019 0.00008 -0.00019 -0.00010 -0.00029 -0.00020 -0.00004 -0.00011 0.00014 0.00007 0.00022 0.00019 0.00013 0.00011 0.00024 0.00030 0.00021 0.00027 0.00000 -0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00008 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00006 0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00011 0.00004 -0.00003 0.00005 -0.00004 -0.00006 -0.00005 -0.00006 -0.00002 -0.00000 -0.00000 0.00002 0.00012 0.00006 0.00001 0.00006 0.00000 0.00011 -0.00006 0.00013 -0.00014 -0.00006 0.00018 0.00011 0.00020 0.00013 0.00019 0.00012 -0.00008 -0.00008 -0.00021 -0.00021 -0.00008 0.00004 -0.00005 0.00006 -0.00012 -0.00002 -0.00007 0.00003 -0.00027 -0.00015 -0.00025 -0.00014 0.00020 0.00020 0.00017 0.00016 -0.00001 -0.00004 0.00001 0.00008 0.00000 0.00003 0.00000 -0.00013 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00004 -0.00000 -0.00001 0.00021 -0.00000 -0.00014 -0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 0.00008 0.00005 -0.00003 -0.00010 0.00012 0.00003 0.00002 0.00007 -0.00002 0.00014 -0.00002 0.00008 -0.00014 -0.00002 0.00021 0.00020 0.00018 0.00017 0.00021 0.00020 0.00004 -0.00007 -0.00002 -0.00013 -0.00027 -0.00006 -0.00034 -0.00013 -0.00016 -0.00013 0.00007 0.00010 -0.00004 0.00004 -0.00012 -0.00003 0.00045 0.00050 0.00038 0.00043 2.63150 2.64235 2.64860 2.87478 1.92812 1.90840 2.90510 2.98906 1.81861 1.81640 1.83446 1.86658 1.81828 3.26796 1.87707 1.81828 3.15046 1.86621 3.26266 1.83752 1.82354 1.96382 1.93135 1.87211 1.92679 1.86042 1.90648 2.01574 1.98988 1.92013 1.83524 2.06946 1.86444 2.01753 2.02742 1.85266 2.15218 1.86885 1.90807 2.08526 1.84588 1.74295 1.83720 1.79224 1.91507 3.17292 3.14434 2.85864 3.07066 2.95153 3.14163 3.24656 3.21088 3.24085 3.16669 -1.12559 2.90842 3.05035 0.80117 0.96846 -1.28072 -0.01933 -2.09613 -2.28115 1.92524 0.36295 -1.83108 2.64717 0.45315 1.60547 -0.33207 -2.52941 1.81623 1.97337 -0.25150 -2.08287 1.97545 -1.55100 2.84832 0.78949 -1.09438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001090 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.228629e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5212 1.0203 1.0099 1.5373 1.5818 0.9624 0.9612 0.9708 0.9877 0.9622 1.7294 0.9933 0.9622 1.6672 0.9876 1.7265 0.9724 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.5162 110.6574 107.2645 110.3975 106.5952 109.2339 115.4905 114.0142 110.0154 105.1522 118.5595 106.8244 115.6043 116.1627 106.1518 123.3124 107.0784 109.3251 119.4798 105.7644 99.8595 105.261 102.6895 109.731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 16 1 1 5 10 16 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.7878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1561 163.7874 175.9319 169.1111 179.9941 186.0158 183.9655 185.6947 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -64.5033 166.6288 174.762 45.894 55.4767 -73.3913 -1.1098 -120.0952 -130.6994 110.3152 20.8111 -104.9092 151.6913 25.971 91.996 -19.0189 -144.9282 104.0569 113.0683 -14.4119 -119.3328 113.187 -88.8916 163.1679 45.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206819837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0294,.8974,.3669;-.7361,.7617,1.5187;.3014,2.2317,.1035;1.2041,.1639,.463;-.8011,.3712,-.7893;-1.0194,-.6395,-.77;-.4352,.613,-1.7059;2.9124,1.3594,-1.4639;-2.221,-3.5085,1.8283;-.4885,-.646,2.7212;.2588,.9659,-3.0407;1.1153,1.3664,-2.7597;-1.2929,-2.0878,-.8247;-1.3669,-2.5456,.0595;-.2068,1.6459,-3.5325;-.6129,-2.5619,-1.3087;-1.353,-3.2869,1.4867;-.9424,-2.6838,2.1501;2.422,2.0736,-1.8797;1.9187,2.4601,-1.1519;-.2643,-1.4892,3.1406;.6943,-1.5239,3.109; 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0.000000 1.392537 0.000000 1.398292 2.320711 0.000000 1.401574 2.297964 2.299073 0.000000 1.521223 2.347481 2.341877 2.383960 0.000000 2.165901 2.682577 3.266524 2.661630 1.020319 0.000000 2.141105 3.241516 2.522337 2.763175 1.009866 1.663198 0.000000 3.825765 5.123778 3.273093 3.379529 4.295277 4.947316 3.776856 0.000000 5.186082 4.552765 6.560857 5.086282 5.068937 4.259671 5.892702 8.333968 0.000000 2.750319 1.899143 3.856706 2.659555 3.681037 3.575887 4.563058 5.949637 3.519619 0.000000 3.443097 4.702969 3.380472 3.748467 2.588759 3.097505 1.581811 3.292208 7.264863 5.969770 0.000000 3.395910 4.750701 3.067978 3.542909 2.975958 3.620758 2.072330 2.356917 7.681620 5.981563 0.987744 0.000000 3.511263 3.725644 4.745003 3.645977 2.557330 1.537309 3.041677 6.123417 3.311681 3.988943 4.206859 4.827548 0.000000 3.728330 3.656658 5.076746 3.726666 3.127090 2.160964 3.778593 6.581078 2.337407 3.473583 5.038870 5.560142 0.993299 0.000000 4.125875 5.307564 3.882149 4.613272 3.186587 3.734504 2.209795 3.895611 7.963679 6.727773 0.962191 1.565764 4.830268 5.717280 0.000000 4.070970 4.488545 5.252097 3.957193 3.099669 2.143253 3.333289 6.116949 3.763164 4.631795 4.194164 4.825661 0.962188 1.563391 4.848911 0.000000 4.487199 4.052351 5.882282 4.254695 4.379115 3.561006 5.148945 7.442701 0.961199 3.063553 6.464546 6.842675 2.656113 1.667155 7.211878 3.043978 0.000000 4.029497 3.495453 5.392210 3.708840 4.255659 3.610525 5.077213 7.013148 1.567391 2.192174 6.431795 6.679962 3.100645 2.200991 7.221916 3.558025 0.987556 0.000000 3.515235 4.833775 2.769526 3.432308 3.829059 4.600477 3.231816 0.962365 8.299437 5.942474 2.690544 1.729404 5.904011 6.446899 3.165685 5.980780 7.444471 7.061021 0.000000 2.777381 4.010730 1.864798 2.881087 3.357295 4.212164 2.977864 1.542767 7.785505 5.203128 2.921768 2.124205 5.608202 6.069970 3.433327 5.830980 6.976762 6.523023 0.972375 0.000000 3.428517 2.803409 4.590465 2.975102 4.261449 3.997066 5.082821 6.260513 3.191574 0.970755 6.411604 6.418737 4.122517 3.465344 7.234106 4.625855 2.702566 1.726539 6.379431 5.726519 0.000000 3.212450 2.975089 4.306993 2.397996 4.132715 3.940833 4.817035 5.521160 3.807339 1.511651 5.990063 5.897842 4.180796 3.657633 6.865830 4.538379 3.135884 2.244339 5.746437 5.167784 0.964974 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6881,-.5062;.6501,-1.213,-1.2584;-1.6367,-1.2284,-.8637;-.1623,-.8697,.8635;-.4692,.8009,-.8093;.3424,1.3475,-.5199;-1.3174,1.2453,-.4885;-3.3864,-.8501,1.8765;4.5446,.8201,-.0638;2.1255,-1.7337,-.1818;-2.6456,1.841,.1306;-3.1094,1.0696,.5373;1.5392,2.2109,-.0894;2.3913,1.7216,.0559;-3.2767,2.2669,-.4577;1.4085,2.7583,.691;3.7274,.8021,.4419;3.4593,-.1446,.5263;-3.5759,-.5337,.9876;-2.9997,-1.0471,.396;2.687,-1.6866,.6086;2.0427,-1.6903,1.3269; 1.2285644 0.5303588 0.4368782 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 2.27755434e-02 9.23011370e-01 5.63059744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.004464389 0.001441413 -0.001511846 -0.004197505 -0.004153116 0.006651837 0.003393398 0.006843940 -0.004988405 0.006850706 -0.005146227 0.000026731 -0.001270218 -0.001090339 -0.002590285 0.001169485 0.003903149 0.000678860 -0.000926152 -0.000460815 0.003599629 0.002877163 -0.002039165 0.001603955 -0.002790065 -0.001971795 0.001812832 -0.000642553 0.005110051 -0.002058921 -0.000424496 -0.001530064 -0.000050195 0.001918603 0.001362923 -0.000711399 -0.001519120 -0.000382627 -0.000307560 0.000301051 -0.000634710 -0.000495429 -0.001223065 0.001712288 -0.002939416 0.001456901 -0.001982654 -0.002012696 0.000328649 -0.000621567 -0.001801869 0.000339288 0.000823803 0.002375309 -0.000850235 -0.000541541 -0.003052262 -0.002689508 0.001915605 0.004422369 -0.001465832 -0.002806358 0.000403252 0.003827894 0.000247805 0.000945509 0.006850706 0.002677607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549127644475 -783.549128266915 -0.000000622441 -783.549128265402 0.000000001514 -783.549128276398 -0.000000010997 -783.549128276576 -0.000000000178 -783.549128276585 -0.000000000009 -783.549128277 6 7.811814844354e+02 -3.194883153387e+03 9.624523695027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT14826S Fri Sep 30 01:44:10 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.873055 -0.380773 -0.381467 -0.360589 -0.865522 0.570875 0.515320 0.260104 0.277467 0.319858 -0.691270 0.416219 -0.710745 0.459307 0.283701 0.266605 -0.709972 0.439839 -0.533410 0.283702 -0.595378 0.263076 -0.00000 -24.65671 -24.65409 -24.64965 -19.18004 -19.15703 -19.15175 -19.14972 -19.13799 -19.13746 -6.87606 -1.21330 -1.17221 -1.16486 -1.08076 -1.05040 -1.04182 -1.03505 -1.03101 -1.01778 -0.60538 -0.60281 -0.57375 -0.56437 -0.56098 -0.55125 -0.54519 -0.53828 -0.51116 -0.50787 -0.46017 -0.44497 -0.44041 -0.43441 -0.41743 -0.41181 -0.40463 -0.40461 -0.39514 -0.38291 -0.38027 -0.37266 -0.35657 -0.34690 -0.34520 -0.33852 -0.32988 -0.01829 0.00150 0.01664 0.03360 0.04729 0.04832 0.07783 0.08951 0.09993 0.11043 0.11593 0.12662 0.13009 0.14129 0.14819 0.14990 0.15889 0.16285 0.16814 0.17676 0.17882 0.18249 0.19137 0.19405 0.20176 0.20665 0.21692 0.22077 0.23633 0.24817 0.25326 0.25800 0.26072 0.26373 0.27372 0.28151 0.28414 0.29235 0.29895 0.30801 0.31147 0.31512 0.33138 0.34037 0.35240 0.36211 0.36673 0.37388 0.39357 0.40048 0.40941 0.43600 0.46505 0.46752 0.48267 0.48645 0.49171 0.49443 0.50899 0.52394 0.53608 0.53722 0.56205 0.56930 0.57612 0.58441 0.60323 0.60736 0.63638 0.64984 0.66561 0.75987 0.90813 0.91765 0.93608 0.93832 0.94533 0.95356 0.96709 0.98221 0.98846 0.99204 1.01420 1.02305 1.03511 1.05144 1.05788 1.06484 1.06935 1.08039 1.09364 1.15623 1.21773 1.23632 1.25270 1.26208 1.26704 1.27693 1.29370 1.30222 1.31286 1.32078 1.33572 1.34848 1.36438 1.37134 1.37637 1.38786 1.39116 1.41184 1.41490 1.42708 1.44394 1.45660 1.46169 1.49003 1.49949 1.51165 1.52410 1.55283 1.57139 1.57514 1.60973 1.61270 1.62808 1.65318 1.69788 1.72055 1.72978 1.74737 1.78365 1.82319 1.86492 1.93610 1.95328 1.99220 1.99749 2.00893 2.01582 2.02774 2.04228 2.10928 2.18949 2.20554 2.24930 2.26918 2.29398 2.30401 2.30981 2.34921 2.36188 2.40072 2.47346 2.50374 2.51838 2.53441 2.59287 2.64555 2.67910 2.68339 2.71888 2.73593 2.78597 2.83726 3.07232 3.09094 3.09829 3.10104 3.10596 3.12402 3.14768 3.16785 3.18264 3.20049 3.22951 3.25340 3.27427 3.28576 3.29384 3.29688 3.33923 3.43484 3.63125 3.65296 3.67123 3.68930 3.73188 3.74370 3.77241 3.79516 3.80528 3.81182 3.82214 3.83626 3.85454 3.86818 3.87289 3.88730 3.89098 3.90120 3.90809 3.95978 3.97082 4.08038 4.24448 4.26563 4.37751 4.63570 4.65161 4.95430 4.96175 4.96328 4.97646 5.00619 5.05402 5.31714 5.34956 5.35645 5.37970 5.41197 5.51703 5.59314 5.60266 5.62823 5.64450 5.65602 5.75977 6.30316 6.32974 6.35746 6.40504 6.43079 6.46565 6.49028 6.57403 6.65724 14.53666 49.84338 49.85926 49.87274 49.89073 49.90887 49.93545 66.82045 66.82973 66.84965 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 B F F F O H H H H H O H O H H H O H O H O H 0.845189 -0.372158 -0.363415 -0.365195 -0.834219 0.562449 0.518930 0.268304 0.283083 0.297670 -0.686631 0.413398 -0.695293 0.439360 0.285842 0.266931 -0.713385 0.431205 -0.578816 0.297477 -0.568404 0.267677 -0.00000 -2.25882222e-01 1.08820007e+00 6.81816573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5741 2.7659 1.7330 3.3141 -52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467 4.8065 -1.8330 -2.9735 -0.5592 -3.4405 -3.3467 31.1405 12.6057 16.0661 -17.7810 31.2099 -19.1167 -12.8582 -4.2799 7.6488 16.5927 -1731.7975 -681.3641 -231.1486 -7.9206 -79.7076 12.2626 15.7424 -28.4655 -15.1298 -423.9276 -335.8836 -151.8473 -45.4182 21.0790 3.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491283 5.623E-9 5.885E-6 1.8526047,-2.5431991,0.6905944,3.1010539,-0.8430402,-2.673629 C01 [X(B1F3H12O6)] 0.2763085 -0.7152243 -1.0546013 0.000013031 0.000004539 0.000005491 0.000000403 -0.000004595 0.000002387 -0.000004839 -0.000005626 0.000001997 -0.000004930 0.000005354 0.000002540 -0.000003333 0.000000228 -0.000002361 -0.000006362 -0.000006152 0.000003605 0.000009064 -0.000001167 -0.000004780 -0.000002413 -0.000001812 0.000008150 0.000002178 0.000002086 0.000003099 -0.000000357 -0.000002584 0.000001319 -0.000016256 0.000001094 0.000002375 0.000006475 0.000003067 0.000004213 -0.000009835 0.000008001 -0.000009939 0.000014701 -0.000003442 -0.000001113 0.000006859 -0.000000011 -0.000003651 0.000003632 -0.000004264 0.000003736 -0.000000185 -0.000003829 -0.000004012 -0.000003086 -0.000004703 -0.000002854 -0.000009425 0.000009911 -0.000012803 0.000005451 -0.000003460 0.000004091 0.000007121 0.000008060 -0.000002833 -0.000007894 -0.000000693 0.000001344 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0738,.8489,.3962;-.9306,.7523,1.4896;.297,2.1688,.1214;1.0632,.0518,.5869;-.8373,.3497,-.8212;-1.1023,-.6353,-.7997;-.3953,.5696,-1.7022;3.1666,1.7902,-1.4067;-2.1556,-3.5928,2.0793;-.4019,-.6064,2.7067;.4319,.9006,-3.0092;1.2337,1.3824,-2.6922;-1.5105,-2.1174,-.8145;-1.5422,-2.5628,.0728;.0243,1.452,-3.6842;-.9935,-2.6942,-1.3853;-1.4028,-3.2716,1.5753;-.8877,-2.6758,2.1711;2.3719,2.2391,-1.7117;1.8302,2.386,-.9176;.0347,-1.4395,2.9469;.8958,-1.3586,2.519; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-BF3 CONF86 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0738,.8489,.3962;-.9306,.7523,1.4896;.297,2.1688,.1214;1.0632,.0517,.5869;-.8373,.3497,-.8212;-1.1023,-.6353,-.7997;-.3953,.5696,-1.7022;3.1666,1.7902,-1.4067;-2.1556,-3.5928,2.0793;-.4019,-.6064,2.7067;.4319,.9006,-3.0092;1.2337,1.3824,-2.6922;-1.5105,-2.1174,-.8145;-1.5422,-2.5628,.0728;.0243,1.452,-3.6842;-.9935,-2.6942,-1.3853;-1.4028,-3.2716,1.5753;-.8877,-2.6758,2.1711;2.3719,2.2391,-1.7117;1.8302,2.386,-.9176;.0347,-1.4395,2.9469;.8958,-1.3586,2.519; Optimization 6Agua-BF3 CONF86 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF86/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5212 1.0203 1.0099 1.5373 1.5818 0.9624 0.9612 0.9708 0.9877 0.9622 1.7294 0.9933 0.9622 1.6672 0.9876 1.7265 0.9724 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.5162 110.6574 107.2645 110.3975 106.5952 109.2339 115.4905 114.0142 110.0154 105.1522 118.5595 106.8244 115.6043 116.1627 106.1518 123.3124 107.0784 109.3251 119.4798 105.7644 99.8595 105.261 102.6895 109.731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 16 1 1 5 10 16 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1561 163.7874 175.9319 169.1111 179.9941 186.0158 183.9655 185.6947 181.4388 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -64.5033 166.6288 174.762 45.894 55.4767 -73.3913 -1.1098 -120.0952 -130.6994 110.3152 20.8111 -104.9092 151.6913 25.971 91.996 -19.0189 -144.9282 104.0569 113.0683 -14.4119 -119.3328 113.187 -88.8916 163.1679 45.2127 -62.7279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00072 0.00087 0.00151 0.00297 0.00490 0.00549 0.00577 0.00805 0.01076 0.01379 0.01420 0.01557 0.01713 0.01929 0.02059 0.02141 0.02349 0.02585 0.02689 0.02779 0.02865 0.03082 0.03214 0.03513 0.03567 0.04291 0.05115 0.05848 0.06304 0.07033 0.07632 0.08259 0.08607 0.09812 0.10519 0.11427 0.12988 0.14073 0.17362 0.20195 0.24809 0.28999 0.29956 0.34669 0.37123 0.38404 0.40444 0.43577 0.45326 0.45644 0.49288 0.50228 0.53068 0.53950 0.53966 0.53982 0.54310 0.94024 2.12890 Angle between quadratic step and forces= 79.92 degrees. 1 2 0.00078723 0.00000045 0.00000039 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.63151 2.64239 2.64859 2.87470 1.92812 1.90837 2.90509 2.98919 1.81861 1.81640 1.83446 1.86657 1.81828 3.26810 1.87706 1.81827 3.15047 1.86621 3.26269 1.83752 1.82354 1.96378 1.93134 1.87212 1.92680 1.86044 1.90649 2.01569 1.98992 1.92013 1.83525 2.06925 1.86444 2.01768 2.02742 1.85270 2.15221 1.86887 1.90808 2.08532 1.84594 1.74288 1.83715 1.79227 1.91517 3.17280 3.14432 2.85863 3.07059 2.95155 3.14149 3.24659 3.21080 3.24098 3.16670 -1.12579 2.90822 3.05017 0.80100 0.96825 -1.28092 -0.01937 -2.09606 -2.28113 1.92536 0.36322 -1.83101 2.64751 0.45328 1.60563 -0.33194 -2.52947 1.81614 1.97341 -0.25153 -2.08275 1.97549 -1.55145 2.84782 0.78911 -1.09481 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00011 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00022 0.00001 0.00001 0.00001 -0.00001 0.00023 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 0.00012 0.00003 -0.00003 -0.00008 0.00067 0.00003 -0.00020 -0.00004 -0.00006 -0.00022 -0.00009 -0.00009 -0.00061 -0.00016 0.00004 -0.00001 -0.00011 -0.00028 0.00019 0.00000 0.00005 0.00012 -0.00001 0.00016 0.00008 -0.00008 -0.00045 -0.00015 0.00051 0.00041 0.00046 0.00037 0.00051 0.00041 -0.00027 -0.00066 -0.00041 -0.00080 -0.00106 -0.00073 -0.00101 -0.00068 -0.00052 -0.00015 0.00028 0.00065 -0.00031 0.00023 -0.00038 0.00017 0.00163 0.00186 0.00113 0.00136 -0.00003 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00011 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00022 0.00001 0.00001 0.00001 -0.00001 0.00023 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 0.00012 0.00003 -0.00003 -0.00008 0.00067 0.00003 -0.00020 -0.00004 -0.00006 -0.00022 -0.00009 -0.00009 -0.00061 -0.00016 0.00004 -0.00001 -0.00011 -0.00028 0.00019 0.00000 0.00005 0.00012 -0.00001 0.00016 0.00008 -0.00008 -0.00045 -0.00015 0.00051 0.00041 0.00046 0.00037 0.00051 0.00041 -0.00027 -0.00066 -0.00041 -0.00080 -0.00106 -0.00073 -0.00101 -0.00068 -0.00052 -0.00015 0.00028 0.00065 -0.00031 0.00023 -0.00038 0.00017 0.00163 0.00186 0.00113 0.00136 2.63149 2.64235 2.64863 2.87473 1.92814 1.90838 2.90511 2.98908 1.81863 1.81641 1.83444 1.86660 1.81827 3.26788 1.87708 1.81828 3.15047 1.86620 3.26292 1.83752 1.82354 1.96382 1.93134 1.87211 1.92676 1.86043 1.90649 2.01581 1.98995 1.92010 1.83518 2.06992 1.86447 2.01748 2.02739 1.85263 2.15198 1.86878 1.90799 2.08470 1.84577 1.74292 1.83714 1.79216 1.91489 3.17299 3.14432 2.85868 3.07071 2.95154 3.14165 3.24666 3.21072 3.24053 3.16655 -1.12529 2.90863 3.05064 0.80137 0.96876 -1.28051 -0.01964 -2.09672 -2.28154 1.92457 0.36216 -1.83174 2.64651 0.45260 1.60512 -0.33209 -2.52919 1.81679 1.97310 -0.25130 -2.08313 1.97566 -1.54982 2.84967 0.79024 -1.09345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003223 0.000787 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.981095e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7208183425 22 22 22 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) -0.0206471704 0.000000 1.392537 0.000000 1.398292 2.320711 0.000000 1.401574 2.297964 2.299073 0.000000 1.521223 2.347481 2.341877 2.383960 0.000000 2.165901 2.682577 3.266524 2.661630 1.020319 0.000000 2.141105 3.241516 2.522337 2.763175 1.009866 1.663198 0.000000 3.825765 5.123778 3.273093 3.379529 4.295277 4.947316 3.776856 0.000000 5.186082 4.552765 6.560857 5.086282 5.068937 4.259671 5.892702 8.333968 0.000000 2.750319 1.899143 3.856706 2.659555 3.681037 3.575887 4.563058 5.949637 3.519619 0.000000 3.443097 4.702969 3.380472 3.748467 2.588759 3.097505 1.581811 3.292208 7.264863 5.969770 0.000000 3.395910 4.750701 3.067978 3.542909 2.975958 3.620758 2.072330 2.356917 7.681620 5.981563 0.987744 0.000000 3.511263 3.725644 4.745003 3.645977 2.557330 1.537309 3.041677 6.123417 3.311681 3.988943 4.206859 4.827548 0.000000 3.728330 3.656658 5.076746 3.726666 3.127090 2.160964 3.778593 6.581078 2.337407 3.473583 5.038870 5.560142 0.993299 0.000000 4.125875 5.307564 3.882149 4.613272 3.186587 3.734504 2.209795 3.895611 7.963679 6.727773 0.962191 1.565764 4.830268 5.717280 0.000000 4.070970 4.488545 5.252097 3.957193 3.099669 2.143253 3.333289 6.116949 3.763164 4.631795 4.194164 4.825661 0.962188 1.563391 4.848911 0.000000 4.487199 4.052351 5.882282 4.254695 4.379115 3.561006 5.148945 7.442701 0.961199 3.063553 6.464546 6.842675 2.656113 1.667155 7.211878 3.043978 0.000000 4.029497 3.495453 5.392210 3.708840 4.255659 3.610525 5.077213 7.013148 1.567391 2.192174 6.431795 6.679962 3.100645 2.200991 7.221916 3.558025 0.987556 0.000000 3.515235 4.833775 2.769526 3.432308 3.829059 4.600477 3.231816 0.962365 8.299437 5.942474 2.690544 1.729404 5.904011 6.446899 3.165685 5.980780 7.444471 7.061021 0.000000 2.777381 4.010730 1.864798 2.881087 3.357295 4.212164 2.977864 1.542767 7.785505 5.203128 2.921768 2.124205 5.608202 6.069970 3.433327 5.830980 6.976762 6.523023 0.972375 0.000000 3.428517 2.803409 4.590465 2.975102 4.261449 3.997066 5.082821 6.260513 3.191574 0.970755 6.411604 6.418737 4.122517 3.465344 7.234106 4.625855 2.702566 1.726539 6.379431 5.726519 0.000000 3.212450 2.975089 4.306993 2.397996 4.132715 3.940833 4.817035 5.521160 3.807339 1.511651 5.990063 5.897842 4.180796 3.657633 6.865830 4.538379 3.135884 2.244339 5.746437 5.167784 0.964974 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6881,-.5062;.6501,-1.213,-1.2584;-1.6367,-1.2284,-.8637;-.1623,-.8697,.8635;-.4692,.8009,-.8093;.3424,1.3475,-.5199;-1.3174,1.2453,-.4885;-3.3864,-.8501,1.8765;4.5446,.8201,-.0638;2.1255,-1.7337,-.1818;-2.6456,1.841,.1306;-3.1094,1.0696,.5373;1.5392,2.2109,-.0894;2.3913,1.7216,.0559;-3.2767,2.2669,-.4577;1.4085,2.7583,.691;3.7274,.8021,.4419;3.4593,-.1446,.5263;-3.5759,-.5337,.9876;-2.9997,-1.0471,.396;2.687,-1.6866,.6086;2.0427,-1.6903,1.3269; 1.2285644 0.5303588 0.4368782 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128276633 -783.549128277 1 7.811814807644e+02 -3.194883133357e+03 9.624523531437e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.16D+01 8.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.50D+00 1.80D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.79D-07 4.73D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D-10 1.50D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.12D-13 4.38D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.85D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.868 -0.015 66.206 -0.806 -1.089 57.247 81.472 -0.390 75.524 -1.289 -0.379 74.156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3257.400S Fri Sep 30 01:51:35 2022 -24.65671 -24.65409 -24.64965 -19.18004 -19.15703 -19.15175 -19.14972 -19.13799 -19.13746 -6.87606 -1.21330 -1.17221 -1.16486 -1.08076 -1.05040 -1.04182 -1.03505 -1.03101 -1.01778 -0.60538 -0.60281 -0.57375 -0.56437 -0.56098 -0.55125 -0.54519 -0.53828 -0.51116 -0.50787 -0.46017 -0.44497 -0.44041 -0.43441 -0.41743 -0.41181 -0.40463 -0.40461 -0.39514 -0.38291 -0.38027 -0.37266 -0.35657 -0.34690 -0.34520 -0.33852 -0.32988 -0.01829 0.00150 0.01664 0.03360 0.04729 0.04832 0.07783 0.08951 0.09993 0.11043 0.11593 0.12662 0.13009 0.14129 0.14819 0.14990 0.15889 0.16285 0.16814 0.17676 0.17882 0.18249 0.19137 0.19405 0.20176 0.20665 0.21692 0.22077 0.23633 0.24817 0.25326 0.25800 0.26072 0.26373 0.27372 0.28151 0.28414 0.29235 0.29895 0.30801 0.31147 0.31512 0.33138 0.34037 0.35240 0.36211 0.36673 0.37388 0.39357 0.40048 0.40941 0.43600 0.46505 0.46752 0.48267 0.48645 0.49171 0.49443 0.50899 0.52394 0.53608 0.53722 0.56205 0.56930 0.57612 0.58441 0.60323 0.60736 0.63638 0.64984 0.66561 0.75987 0.90813 0.91765 0.93608 0.93832 0.94533 0.95356 0.96709 0.98221 0.98846 0.99204 1.01420 1.02305 1.03511 1.05144 1.05788 1.06484 1.06935 1.08039 1.09364 1.15623 1.21773 1.23632 1.25270 1.26208 1.26704 1.27693 1.29370 1.30222 1.31286 1.32078 1.33572 1.34848 1.36438 1.37134 1.37637 1.38786 1.39116 1.41184 1.41490 1.42708 1.44394 1.45660 1.46169 1.49003 1.49949 1.51165 1.52410 1.55283 1.57139 1.57514 1.60973 1.61270 1.62808 1.65318 1.69788 1.72055 1.72978 1.74737 1.78365 1.82319 1.86492 1.93610 1.95328 1.99220 1.99749 2.00893 2.01582 2.02774 2.04228 2.10928 2.18949 2.20554 2.24930 2.26918 2.29398 2.30401 2.30981 2.34921 2.36188 2.40072 2.47346 2.50374 2.51838 2.53441 2.59287 2.64555 2.67910 2.68339 2.71888 2.73593 2.78597 2.83726 3.07232 3.09094 3.09829 3.10104 3.10596 3.12402 3.14768 3.16785 3.18264 3.20049 3.22951 3.25340 3.27427 3.28576 3.29384 3.29688 3.33923 3.43484 3.63125 3.65296 3.67123 3.68930 3.73188 3.74370 3.77241 3.79516 3.80528 3.81182 3.82214 3.83626 3.85454 3.86818 3.87289 3.88730 3.89098 3.90120 3.90809 3.95978 3.97082 4.08038 4.24448 4.26563 4.37751 4.63570 4.65161 4.95430 4.96175 4.96328 4.97646 5.00619 5.05402 5.31714 5.34956 5.35645 5.37970 5.41197 5.51703 5.59314 5.60266 5.62823 5.64450 5.65602 5.75977 6.30316 6.32974 6.35746 6.40504 6.43079 6.46565 6.49028 6.57403 6.65724 14.53666 49.84338 49.85926 49.87274 49.89073 49.90887 49.93545 66.82045 66.82973 66.84965 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 B F F F O H H H H H O H O H H H O H O H O H 0.845190 -0.372158 -0.363415 -0.365195 -0.834219 0.562449 0.518930 0.268304 0.283083 0.297670 -0.686631 0.413398 -0.695293 0.439360 0.285842 0.266931 -0.713385 0.431205 -0.578816 0.297477 -0.568404 0.267677 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.845190 -0.372158 -0.363415 -0.365195 0.247160 0.012609 0.010998 0.000902 -0.013035 -0.003056 0.00000 -2.25882135e-01 1.08819990e+00 6.81816566e-01 7.48683667e+01 -1.52453526e-02 6.62056492e+01 -8.06098747e-01 -1.08895185e+00 5.72473712e+01 -5.0294 -4.1272 -0.0009 -0.0008 -0.0007 3.3583 21.0985 30.6519 40.2708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0841 30.6342 40.2683 46.4765 64.0390 69.6760 85.5661 106.7351 154.4127 180.6095 204.5400 217.8349 230.0822 234.4414 238.9345 270.6835 279.1060 309.2680 315.0242 324.8224 352.6838 373.4780 383.1167 400.2725 485.7445 496.1903 508.8062 524.3714 531.1600 564.6048 612.7870 640.2817 737.9935 881.2644 912.2917 929.4926 943.8006 1006.5540 1037.9360 1082.4587 1139.8619 1331.0150 1636.1334 1649.7514 1656.6113 1676.4966 1691.3399 1772.7933 2777.1210 2974.3342 3266.1762 3385.6028 3389.6240 3689.3730 3726.3430 3845.6959 3874.1177 3875.7089 3881.3399 3887.8745 5.2824 5.2458 4.8629 8.1834 3.9911 5.0411 7.8287 7.9962 5.0463 6.6735 1.7254 2.5745 1.3540 1.2198 2.9724 4.6013 5.1484 1.3368 3.7815 1.1885 1.8179 2.0631 1.0825 5.5464 2.4241 5.5411 3.6203 1.2251 1.5263 1.3157 1.1294 1.1172 11.4210 1.0726 1.1598 1.1659 3.8427 1.0542 2.4316 4.0973 1.5972 1.2620 1.0824 1.0795 1.0733 1.0810 1.0692 1.0637 1.0970 1.0633 1.0665 1.0639 1.0638 1.0559 1.0548 1.0712 1.0660 1.0670 1.0718 1.0671 0.0014 0.0029 0.0046 0.0104 0.0096 0.0144 0.0338 0.0537 0.0709 0.1283 0.0425 0.0720 0.0422 0.0395 0.1000 0.1986 0.2363 0.0753 0.2211 0.0739 0.1332 0.1695 0.0936 0.5236 0.3370 0.8038 0.5522 0.1985 0.2537 0.2471 0.2499 0.2698 3.6649 0.4908 0.5687 0.5935 2.0167 0.6293 1.5434 2.8286 1.2226 1.3173 1.7071 1.7310 1.7355 1.7900 1.8021 1.9696 4.9847 5.5424 6.7033 7.1852 7.2013 8.4681 8.6298 9.3336 9.4270 9.4428 9.5130 9.5035 1.5643 0.0819 2.1177 1.0303 6.8315 3.8207 1.4189 2.5841 10.2199 17.1729 11.4788 82.1254 90.9833 100.9778 21.3622 26.3337 7.6275 54.2459 29.9706 237.9752 11.7274 65.8831 34.5063 54.1562 31.7143 1.0546 5.4587 84.6417 17.3161 105.8519 192.0738 236.4646 2.7562 152.6685 167.0312 111.8760 351.1337 41.9583 184.9180 285.8411 439.5162 103.0610 91.7135 56.1616 30.9557 127.6830 15.2477 77.4939 2790.5830 1237.6217 1105.0393 602.8434 1098.1126 321.3284 228.1846 79.3033 75.3023 93.3233 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0738,.8489,.3962;-.9306,.7523,1.4896;.297,2.1688,.1214;1.0632,.0517,.5869;-.8373,.3497,-.8212;-1.1023,-.6353,-.7997;-.3953,.5696,-1.7022;3.1666,1.7902,-1.4067;-2.1556,-3.5928,2.0793;-.4019,-.6064,2.7067;.4319,.9006,-3.0092;1.2337,1.3824,-2.6922;-1.5105,-2.1174,-.8145;-1.5422,-2.5628,.0728;.0243,1.452,-3.6842;-.9935,-2.6942,-1.3853;-1.4028,-3.2716,1.5753;-.8877,-2.6758,2.1711;2.3719,2.2391,-1.7117;1.8302,2.386,-.9176;.0347,-1.4395,2.9469;.8958,-1.3586,2.519; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF86 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7208183425 22 22 22 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) -0.0206471704 0.000000 1.392537 0.000000 1.398292 2.320711 0.000000 1.401574 2.297964 2.299073 0.000000 1.521223 2.347481 2.341877 2.383960 0.000000 2.165901 2.682577 3.266524 2.661630 1.020319 0.000000 2.141105 3.241516 2.522337 2.763175 1.009866 1.663198 0.000000 3.825765 5.123778 3.273093 3.379529 4.295277 4.947316 3.776856 0.000000 5.186082 4.552765 6.560857 5.086282 5.068937 4.259671 5.892702 8.333968 0.000000 2.750319 1.899143 3.856706 2.659555 3.681037 3.575887 4.563058 5.949637 3.519619 0.000000 3.443097 4.702969 3.380472 3.748467 2.588759 3.097505 1.581811 3.292208 7.264863 5.969770 0.000000 3.395910 4.750701 3.067978 3.542909 2.975958 3.620758 2.072330 2.356917 7.681620 5.981563 0.987744 0.000000 3.511263 3.725644 4.745003 3.645977 2.557330 1.537309 3.041677 6.123417 3.311681 3.988943 4.206859 4.827548 0.000000 3.728330 3.656658 5.076746 3.726666 3.127090 2.160964 3.778593 6.581078 2.337407 3.473583 5.038870 5.560142 0.993299 0.000000 4.125875 5.307564 3.882149 4.613272 3.186587 3.734504 2.209795 3.895611 7.963679 6.727773 0.962191 1.565764 4.830268 5.717280 0.000000 4.070970 4.488545 5.252097 3.957193 3.099669 2.143253 3.333289 6.116949 3.763164 4.631795 4.194164 4.825661 0.962188 1.563391 4.848911 0.000000 4.487199 4.052351 5.882282 4.254695 4.379115 3.561006 5.148945 7.442701 0.961199 3.063553 6.464546 6.842675 2.656113 1.667155 7.211878 3.043978 0.000000 4.029497 3.495453 5.392210 3.708840 4.255659 3.610525 5.077213 7.013148 1.567391 2.192174 6.431795 6.679962 3.100645 2.200991 7.221916 3.558025 0.987556 0.000000 3.515235 4.833775 2.769526 3.432308 3.829059 4.600477 3.231816 0.962365 8.299437 5.942474 2.690544 1.729404 5.904011 6.446899 3.165685 5.980780 7.444471 7.061021 0.000000 2.777381 4.010730 1.864798 2.881087 3.357295 4.212164 2.977864 1.542767 7.785505 5.203128 2.921768 2.124205 5.608202 6.069970 3.433327 5.830980 6.976762 6.523023 0.972375 0.000000 3.428517 2.803409 4.590465 2.975102 4.261449 3.997066 5.082821 6.260513 3.191574 0.970755 6.411604 6.418737 4.122517 3.465344 7.234106 4.625855 2.702566 1.726539 6.379431 5.726519 0.000000 3.212450 2.975089 4.306993 2.397996 4.132715 3.940833 4.817035 5.521160 3.807339 1.511651 5.990063 5.897842 4.180796 3.657633 6.865830 4.538379 3.135884 2.244339 5.746437 5.167784 0.964974 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6881,-.5062;.6501,-1.213,-1.2584;-1.6367,-1.2284,-.8637;-.1623,-.8697,.8635;-.4692,.8009,-.8093;.3424,1.3475,-.5199;-1.3174,1.2453,-.4885;-3.3864,-.8501,1.8765;4.5446,.8201,-.0638;2.1255,-1.7337,-.1818;-2.6456,1.841,.1306;-3.1094,1.0696,.5373;1.5392,2.2109,-.0894;2.3913,1.7216,.0559;-3.2767,2.2669,-.4577;1.4085,2.7583,.691;3.7274,.8021,.4419;3.4593,-.1446,.5263;-3.5759,-.5337,.9876;-2.9997,-1.0471,.396;2.687,-1.6866,.6086;2.0427,-1.6903,1.3269; 1.2285644 0.5303588 0.4368782 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128276629 -783.549128277 1 7.811814857410e+02 -3.194883133803e+03 9.624523486132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT48.500S Fri Sep 30 01:51:42 2022 -24.65671 -24.65409 -24.64965 -19.18004 -19.15703 -19.15175 -19.14972 -19.13799 -19.13746 -6.87606 -1.21330 -1.17221 -1.16486 -1.08076 -1.05040 -1.04182 -1.03505 -1.03101 -1.01778 -0.60538 -0.60281 -0.57375 -0.56437 -0.56098 -0.55125 -0.54519 -0.53828 -0.51116 -0.50787 -0.46017 -0.44497 -0.44041 -0.43441 -0.41743 -0.41181 -0.40463 -0.40461 -0.39514 -0.38291 -0.38027 -0.37266 -0.35657 -0.34690 -0.34520 -0.33852 -0.32988 -0.01829 0.00150 0.01664 0.03360 0.04729 0.04832 0.07783 0.08951 0.09993 0.11043 0.11593 0.12662 0.13009 0.14129 0.14819 0.14990 0.15889 0.16285 0.16814 0.17676 0.17882 0.18249 0.19137 0.19405 0.20176 0.20665 0.21692 0.22077 0.23633 0.24817 0.25326 0.25800 0.26072 0.26373 0.27372 0.28151 0.28414 0.29235 0.29895 0.30801 0.31147 0.31512 0.33138 0.34037 0.35240 0.36211 0.36673 0.37388 0.39357 0.40048 0.40941 0.43600 0.46505 0.46752 0.48267 0.48645 0.49171 0.49443 0.50899 0.52394 0.53608 0.53722 0.56205 0.56930 0.57612 0.58441 0.60323 0.60736 0.63638 0.64984 0.66561 0.75987 0.90813 0.91765 0.93608 0.93832 0.94533 0.95356 0.96709 0.98221 0.98846 0.99204 1.01420 1.02305 1.03511 1.05144 1.05788 1.06484 1.06935 1.08039 1.09364 1.15623 1.21773 1.23632 1.25270 1.26208 1.26704 1.27693 1.29370 1.30222 1.31286 1.32078 1.33572 1.34848 1.36438 1.37134 1.37637 1.38786 1.39116 1.41184 1.41490 1.42708 1.44394 1.45660 1.46169 1.49003 1.49949 1.51165 1.52410 1.55283 1.57139 1.57514 1.60973 1.61270 1.62808 1.65318 1.69788 1.72055 1.72978 1.74737 1.78365 1.82319 1.86492 1.93610 1.95328 1.99220 1.99749 2.00893 2.01582 2.02774 2.04228 2.10928 2.18949 2.20554 2.24930 2.26918 2.29398 2.30401 2.30981 2.34921 2.36188 2.40072 2.47346 2.50374 2.51838 2.53441 2.59287 2.64555 2.67910 2.68339 2.71888 2.73593 2.78597 2.83726 3.07232 3.09094 3.09829 3.10104 3.10596 3.12402 3.14768 3.16785 3.18264 3.20049 3.22951 3.25340 3.27427 3.28576 3.29384 3.29688 3.33923 3.43484 3.63125 3.65296 3.67123 3.68930 3.73188 3.74370 3.77241 3.79516 3.80528 3.81182 3.82214 3.83626 3.85454 3.86818 3.87289 3.88730 3.89098 3.90120 3.90809 3.95978 3.97082 4.08038 4.24448 4.26563 4.37751 4.63570 4.65161 4.95430 4.96175 4.96328 4.97646 5.00619 5.05402 5.31714 5.34956 5.35645 5.37970 5.41197 5.51703 5.59314 5.60266 5.62823 5.64450 5.65602 5.75977 6.30316 6.32974 6.35746 6.40504 6.43079 6.46565 6.49028 6.57403 6.65724 14.53666 49.84338 49.85926 49.87274 49.89073 49.90887 49.93545 66.82045 66.82973 66.84965 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 B F F F O H H H H H O H O H H H O H O H O H 0.845190 -0.372158 -0.363415 -0.365195 -0.834219 0.562449 0.518930 0.268304 0.283083 0.297670 -0.686631 0.413398 -0.695293 0.439360 0.285842 0.266931 -0.713386 0.431205 -0.578816 0.297477 -0.568404 0.267677 -0.00000 -0.5741 2.7659 1.7330 3.3141 -52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467 4.8065 -1.8330 -2.9735 -0.5592 -3.4405 -3.3467 31.1405 12.6057 16.0661 -17.7810 31.2099 -19.1167 -12.8582 -4.2799 7.6488 16.5927 -1731.7975 -681.3641 -231.1486 -7.9207 -79.7076 12.2626 15.7424 -28.4655 -15.1298 -423.9276 -335.8836 -151.8473 -45.4182 21.0790 3.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491283 RMSD=1.221e-09 Dipole=0.2763084,-0.7152242,-1.0546011 Quadrupole=1.8526055,-2.5432002,0.6905947,3.1010543,-0.8430404,-2.6736296 PG=C01 [X(B1F3H12O6)] 0 -0.0737571681 0.8488920638 0.3961542183 0 -0.9305663926 0.7522564487 1.489634052 0 0.2970104526 2.1688414594 0.1214078712 0 1.0631667012 0.0517502396 0.5868840597 0 -0.8373058092 0.349717215 -0.8211947553 0 -1.1023405803 -0.6353452101 -0.7997490857 0 -0.395317176 0.5696400484 -1.7021658926 0 3.1666317279 1.7902354816 -1.4066859237 0 -2.1555782524 -3.5927711606 2.0793345702 0 -0.4018657104 -0.6063730546 2.7067394485 0 0.4318611461 0.9005532153 -3.0092234507 0 1.2337306316 1.3823777342 -2.6922228794 0 -1.5105487902 -2.117393715 -0.8145255804 0 -1.5421937127 -2.5627870526 0.0727547861 0 0.024308912 1.4519931959 -3.6842252579 0 -0.9934784709 -2.694191461 -1.3852695538 0 -1.40280412 -3.2715734367 1.5752850521 0 -0.8876897939 -2.6758493708 2.1711355128 0 2.3718821785 2.2391160229 -1.7116885851 0 1.8302146622 2.386004443 -0.9176277282 0 0.0346558797 -1.4395347779 2.9468563031 0 0.8958206085 -1.3586155582 2.5190450542 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0738,.8489,.3962;-.9306,.7523,1.4896;.297,2.1688,.1214;1.0632,.0517,.5869;-.8373,.3497,-.8212;-1.1023,-.6353,-.7997;-.3953,.5696,-1.7022;3.1666,1.7902,-1.4067;-2.1556,-3.5928,2.0793;-.4019,-.6064,2.7067;.4319,.9006,-3.0092;1.2337,1.3824,-2.6922;-1.5105,-2.1174,-.8145;-1.5422,-2.5628,.0728;.0243,1.452,-3.6842;-.9935,-2.6942,-1.3853;-1.4028,-3.2716,1.5753;-.8877,-2.6758,2.1711;2.3719,2.2391,-1.7117;1.8302,2.386,-.9176;.0347,-1.4395,2.9469;.8958,-1.3586,2.519; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF86 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7208183425 22 22 22 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) -0.0206471704 0.000000 1.392537 0.000000 1.398292 2.320711 0.000000 1.401574 2.297964 2.299073 0.000000 1.521223 2.347481 2.341877 2.383960 0.000000 2.165901 2.682577 3.266524 2.661630 1.020319 0.000000 2.141105 3.241516 2.522337 2.763175 1.009866 1.663198 0.000000 3.825765 5.123778 3.273093 3.379529 4.295277 4.947316 3.776856 0.000000 5.186082 4.552765 6.560857 5.086282 5.068937 4.259671 5.892702 8.333968 0.000000 2.750319 1.899143 3.856706 2.659555 3.681037 3.575887 4.563058 5.949637 3.519619 0.000000 3.443097 4.702969 3.380472 3.748467 2.588759 3.097505 1.581811 3.292208 7.264863 5.969770 0.000000 3.395910 4.750701 3.067978 3.542909 2.975958 3.620758 2.072330 2.356917 7.681620 5.981563 0.987744 0.000000 3.511263 3.725644 4.745003 3.645977 2.557330 1.537309 3.041677 6.123417 3.311681 3.988943 4.206859 4.827548 0.000000 3.728330 3.656658 5.076746 3.726666 3.127090 2.160964 3.778593 6.581078 2.337407 3.473583 5.038870 5.560142 0.993299 0.000000 4.125875 5.307564 3.882149 4.613272 3.186587 3.734504 2.209795 3.895611 7.963679 6.727773 0.962191 1.565764 4.830268 5.717280 0.000000 4.070970 4.488545 5.252097 3.957193 3.099669 2.143253 3.333289 6.116949 3.763164 4.631795 4.194164 4.825661 0.962188 1.563391 4.848911 0.000000 4.487199 4.052351 5.882282 4.254695 4.379115 3.561006 5.148945 7.442701 0.961199 3.063553 6.464546 6.842675 2.656113 1.667155 7.211878 3.043978 0.000000 4.029497 3.495453 5.392210 3.708840 4.255659 3.610525 5.077213 7.013148 1.567391 2.192174 6.431795 6.679962 3.100645 2.200991 7.221916 3.558025 0.987556 0.000000 3.515235 4.833775 2.769526 3.432308 3.829059 4.600477 3.231816 0.962365 8.299437 5.942474 2.690544 1.729404 5.904011 6.446899 3.165685 5.980780 7.444471 7.061021 0.000000 2.777381 4.010730 1.864798 2.881087 3.357295 4.212164 2.977864 1.542767 7.785505 5.203128 2.921768 2.124205 5.608202 6.069970 3.433327 5.830980 6.976762 6.523023 0.972375 0.000000 3.428517 2.803409 4.590465 2.975102 4.261449 3.997066 5.082821 6.260513 3.191574 0.970755 6.411604 6.418737 4.122517 3.465344 7.234106 4.625855 2.702566 1.726539 6.379431 5.726519 0.000000 3.212450 2.975089 4.306993 2.397996 4.132715 3.940833 4.817035 5.521160 3.807339 1.511651 5.990063 5.897842 4.180796 3.657633 6.865830 4.538379 3.135884 2.244339 5.746437 5.167784 0.964974 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6881,-.5062;.6501,-1.213,-1.2584;-1.6367,-1.2284,-.8637;-.1623,-.8697,.8635;-.4692,.8009,-.8093;.3424,1.3475,-.5199;-1.3174,1.2453,-.4885;-3.3864,-.8501,1.8765;4.5446,.8201,-.0638;2.1255,-1.7337,-.1818;-2.6456,1.841,.1306;-3.1094,1.0696,.5373;1.5392,2.2109,-.0894;2.3913,1.7216,.0559;-3.2767,2.2669,-.4577;1.4085,2.7583,.691;3.7274,.8021,.4419;3.4593,-.1446,.5263;-3.5759,-.5337,.9876;-2.9997,-1.0471,.396;2.687,-1.6866,.6086;2.0427,-1.6903,1.3269; 1.2285644 0.5303588 0.4368782 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128276629 -783.549128277 1 7.811814857410e+02 -3.194883133803e+03 9.624523486132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7211 160.58 0.0326 0.000 46 47 0.61988 46 48 0.30173 -783.265383098 2 Singlet-A 7.9162 156.62 0.0573 0.000 44 47 0.25715 44 48 -0.10336 45 47 0.54801 45 48 0.30243 3 Singlet-A 7.9339 156.27 0.0693 0.000 43 47 0.14367 44 47 0.56972 44 48 -0.21423 45 47 -0.23682 45 48 -0.14758 4 Singlet-A 8.0247 154.50 0.0453 0.000 43 47 0.62258 43 48 0.18300 43 49 0.11820 44 47 -0.15587 5 Singlet-A 8.2090 151.03 0.0417 0.000 42 47 0.63700 42 48 -0.20188 42 49 0.10643 43 48 0.10397 6 Singlet-A 8.3104 149.19 0.0181 0.000 46 47 -0.32348 46 48 0.59354 46 49 -0.10239 7 Singlet-A 8.5117 145.66 0.0157 0.000 45 47 -0.36178 45 48 0.55207 45 51 0.14085 8 Singlet-A 8.6922 142.64 0.0139 0.000 41 47 -0.39922 42 47 -0.11069 43 47 -0.20683 43 48 0.44689 44 48 -0.21034 46 49 0.10353 9 Singlet-A 8.7270 142.07 0.0013 0.000 45 48 -0.13271 46 48 0.16322 46 49 0.61685 46 50 -0.10908 46 52 0.12968 10 Singlet-A 8.7940 140.99 0.0027 0.000 43 48 0.18854 44 47 0.27169 44 48 0.56228 44 49 0.17198 11 Singlet-A 8.8397 140.26 0.0084 0.000 41 47 0.53834 42 48 0.10964 43 47 -0.12047 43 48 0.40480 12 Singlet-A 8.9656 138.29 0.0008 0.000 41 47 0.12021 42 47 -0.20234 42 48 -0.28675 44 48 -0.16444 44 49 0.47205 44 50 0.16600 44 52 -0.10017 45 49 0.16030 13 Singlet-A 8.9973 137.80 0.0027 0.000 39 47 -0.17481 44 49 -0.12975 45 49 0.56467 45 50 -0.17935 45 52 0.10437 46 49 0.11321 46 50 -0.10338 46 51 -0.11754 14 Singlet-A 9.0438 137.09 0.0012 0.000 39 47 0.13593 40 47 0.64362 42 48 0.14462 44 49 0.13382 15 Singlet-A 9.0669 136.74 0.0039 0.000 40 47 -0.19199 42 47 0.14150 42 48 0.50727 42 50 -0.10865 43 49 0.17983 44 48 -0.13190 44 49 0.28165 16 Singlet-A 9.1295 135.81 0.0037 0.000 39 47 0.36476 39 48 0.12351 43 48 -0.11764 43 49 0.45918 43 50 -0.15332 44 49 -0.12621 45 49 0.17617 17 Singlet-A 9.1310 135.78 0.0009 0.000 39 47 0.44470 39 48 0.17738 40 47 -0.15831 43 49 -0.34367 43 50 0.11473 44 49 0.11203 45 49 0.17768 18 Singlet-A 9.1882 134.94 0.0033 0.000 39 47 -0.13663 45 48 -0.14729 45 49 0.16768 45 50 0.10004 45 51 0.30067 46 48 -0.11522 46 50 0.41017 46 51 0.33083 46 52 0.10569 19 Singlet-A 9.3013 133.30 0.0029 0.000 42 48 0.17197 42 49 0.61285 42 50 0.16013 42 52 -0.12264 43 50 -0.10682 20 Singlet-A 9.3127 133.13 0.0011 0.000 39 47 0.10538 45 48 0.12613 45 50 -0.22507 45 51 -0.22104 46 50 0.51813 46 51 -0.25840 PT2773.300S Fri Sep 30 01:57:42 2022 -24.65671 -24.65409 -24.64965 -19.18004 -19.15703 -19.15175 -19.14972 -19.13799 -19.13746 -6.87606 -1.21330 -1.17221 -1.16486 -1.08076 -1.05040 -1.04182 -1.03505 -1.03101 -1.01778 -0.60538 -0.60281 -0.57375 -0.56437 -0.56098 -0.55125 -0.54519 -0.53828 -0.51116 -0.50787 -0.46017 -0.44497 -0.44041 -0.43441 -0.41743 -0.41181 -0.40463 -0.40461 -0.39514 -0.38291 -0.38027 -0.37266 -0.35657 -0.34690 -0.34520 -0.33852 -0.32988 -0.01829 0.00150 0.01664 0.03360 0.04729 0.04832 0.07783 0.08951 0.09993 0.11043 0.11593 0.12662 0.13009 0.14129 0.14819 0.14990 0.15889 0.16285 0.16814 0.17676 0.17882 0.18249 0.19137 0.19405 0.20176 0.20665 0.21692 0.22077 0.23633 0.24817 0.25326 0.25800 0.26072 0.26373 0.27372 0.28151 0.28414 0.29235 0.29895 0.30801 0.31147 0.31512 0.33138 0.34037 0.35240 0.36211 0.36673 0.37388 0.39357 0.40048 0.40941 0.43600 0.46505 0.46752 0.48267 0.48645 0.49171 0.49443 0.50899 0.52394 0.53608 0.53722 0.56205 0.56930 0.57612 0.58441 0.60323 0.60736 0.63638 0.64984 0.66561 0.75987 0.90813 0.91765 0.93608 0.93832 0.94533 0.95356 0.96709 0.98221 0.98846 0.99204 1.01420 1.02305 1.03511 1.05144 1.05788 1.06484 1.06935 1.08039 1.09364 1.15623 1.21773 1.23632 1.25270 1.26208 1.26704 1.27693 1.29370 1.30222 1.31286 1.32078 1.33572 1.34848 1.36438 1.37134 1.37637 1.38786 1.39116 1.41184 1.41490 1.42708 1.44394 1.45660 1.46169 1.49003 1.49949 1.51165 1.52410 1.55283 1.57139 1.57514 1.60973 1.61270 1.62808 1.65318 1.69788 1.72055 1.72978 1.74737 1.78365 1.82319 1.86492 1.93610 1.95328 1.99220 1.99749 2.00893 2.01582 2.02774 2.04228 2.10928 2.18949 2.20554 2.24930 2.26918 2.29398 2.30401 2.30981 2.34921 2.36188 2.40072 2.47346 2.50374 2.51838 2.53441 2.59287 2.64555 2.67910 2.68339 2.71888 2.73593 2.78597 2.83726 3.07232 3.09094 3.09829 3.10104 3.10596 3.12402 3.14768 3.16785 3.18264 3.20049 3.22951 3.25340 3.27427 3.28576 3.29384 3.29688 3.33923 3.43484 3.63125 3.65296 3.67123 3.68930 3.73188 3.74370 3.77241 3.79516 3.80528 3.81182 3.82214 3.83626 3.85454 3.86818 3.87289 3.88730 3.89098 3.90120 3.90809 3.95978 3.97082 4.08038 4.24448 4.26563 4.37751 4.63570 4.65161 4.95430 4.96175 4.96328 4.97646 5.00619 5.05402 5.31714 5.34956 5.35645 5.37970 5.41197 5.51703 5.59314 5.60266 5.62823 5.64450 5.65602 5.75977 6.30316 6.32974 6.35746 6.40504 6.43079 6.46565 6.49028 6.57403 6.65724 14.53666 49.84338 49.85926 49.87274 49.89073 49.90887 49.93545 66.82045 66.82973 66.84965 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 B F F F O H H H H H O H O H H H O H O H O H 0.845190 -0.372158 -0.363415 -0.365195 -0.834219 0.562449 0.518930 0.268304 0.283083 0.297670 -0.686631 0.413398 -0.695293 0.439360 0.285842 0.266931 -0.713386 0.431205 -0.578816 0.297477 -0.568404 0.267677 -0.00000 -0.5741 2.7659 1.7330 3.3141 -52.5546 -59.1941 -60.3346 -0.5592 -3.4405 -3.3467 4.8065 -1.8330 -2.9735 -0.5592 -3.4405 -3.3467 31.1405 12.6057 16.0661 -17.7810 31.2099 -19.1167 -12.8582 -4.2799 7.6488 16.5927 -1731.7975 -681.3641 -231.1486 -7.9207 -79.7076 12.2626 15.7424 -28.4655 -15.1298 -423.9276 -335.8836 -151.8473 -45.4182 21.0790 3.3238 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491283 RMSD=1.222e-09 PG=C01 [X(B1F3H12O6)] 0 -0.0737571681 0.8488920638 0.3961542183 0 -0.9305663926 0.7522564487 1.489634052 0 0.2970104526 2.1688414594 0.1214078712 0 1.0631667012 0.0517502396 0.5868840597 0 -0.8373058092 0.349717215 -0.8211947553 0 -1.1023405803 -0.6353452101 -0.7997490857 0 -0.395317176 0.5696400484 -1.7021658926 0 3.1666317279 1.7902354816 -1.4066859237 0 -2.1555782524 -3.5927711606 2.0793345702 0 -0.4018657104 -0.6063730546 2.7067394485 0 0.4318611461 0.9005532153 -3.0092234507 0 1.2337306316 1.3823777342 -2.6922228794 0 -1.5105487902 -2.117393715 -0.8145255804 0 -1.5421937127 -2.5627870526 0.0727547861 0 0.024308912 1.4519931959 -3.6842252579 0 -0.9934784709 -2.694191461 -1.3852695538 0 -1.40280412 -3.2715734367 1.5752850521 0 -0.8876897939 -2.6758493708 2.1711355128 0 2.3718821785 2.2391160229 -1.7116885851 0 1.8302146622 2.386004443 -0.9176277282 0 0.0346558797 -1.4395347779 2.9468563031 0 0.8958206085 -1.3586155582 2.5190450542 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0738,.8489,.3962;-.9306,.7523,1.4896;.297,2.1688,.1214;1.0632,.0517,.5869;-.8373,.3497,-.8212;-1.1023,-.6353,-.7997;-.3953,.5696,-1.7022;3.1666,1.7902,-1.4067;-2.1556,-3.5928,2.0793;-.4019,-.6064,2.7067;.4319,.9006,-3.0092;1.2337,1.3824,-2.6922;-1.5105,-2.1174,-.8145;-1.5422,-2.5628,.0728;.0243,1.452,-3.6842;-.9935,-2.6942,-1.3853;-1.4028,-3.2716,1.5753;-.8877,-2.6758,2.1711;2.3719,2.2391,-1.7117;1.8302,2.386,-.9176;.0347,-1.4395,2.9469;.8958,-1.3586,2.519; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF86 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 667.7208183425 22 22 22 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) -0.0206471704 0.000000 1.392537 0.000000 1.398292 2.320711 0.000000 1.401574 2.297964 2.299073 0.000000 1.521223 2.347481 2.341877 2.383960 0.000000 2.165901 2.682577 3.266524 2.661630 1.020319 0.000000 2.141105 3.241516 2.522337 2.763175 1.009866 1.663198 0.000000 3.825765 5.123778 3.273093 3.379529 4.295277 4.947316 3.776856 0.000000 5.186082 4.552765 6.560857 5.086282 5.068937 4.259671 5.892702 8.333968 0.000000 2.750319 1.899143 3.856706 2.659555 3.681037 3.575887 4.563058 5.949637 3.519619 0.000000 3.443097 4.702969 3.380472 3.748467 2.588759 3.097505 1.581811 3.292208 7.264863 5.969770 0.000000 3.395910 4.750701 3.067978 3.542909 2.975958 3.620758 2.072330 2.356917 7.681620 5.981563 0.987744 0.000000 3.511263 3.725644 4.745003 3.645977 2.557330 1.537309 3.041677 6.123417 3.311681 3.988943 4.206859 4.827548 0.000000 3.728330 3.656658 5.076746 3.726666 3.127090 2.160964 3.778593 6.581078 2.337407 3.473583 5.038870 5.560142 0.993299 0.000000 4.125875 5.307564 3.882149 4.613272 3.186587 3.734504 2.209795 3.895611 7.963679 6.727773 0.962191 1.565764 4.830268 5.717280 0.000000 4.070970 4.488545 5.252097 3.957193 3.099669 2.143253 3.333289 6.116949 3.763164 4.631795 4.194164 4.825661 0.962188 1.563391 4.848911 0.000000 4.487199 4.052351 5.882282 4.254695 4.379115 3.561006 5.148945 7.442701 0.961199 3.063553 6.464546 6.842675 2.656113 1.667155 7.211878 3.043978 0.000000 4.029497 3.495453 5.392210 3.708840 4.255659 3.610525 5.077213 7.013148 1.567391 2.192174 6.431795 6.679962 3.100645 2.200991 7.221916 3.558025 0.987556 0.000000 3.515235 4.833775 2.769526 3.432308 3.829059 4.600477 3.231816 0.962365 8.299437 5.942474 2.690544 1.729404 5.904011 6.446899 3.165685 5.980780 7.444471 7.061021 0.000000 2.777381 4.010730 1.864798 2.881087 3.357295 4.212164 2.977864 1.542767 7.785505 5.203128 2.921768 2.124205 5.608202 6.069970 3.433327 5.830980 6.976762 6.523023 0.972375 0.000000 3.428517 2.803409 4.590465 2.975102 4.261449 3.997066 5.082821 6.260513 3.191574 0.970755 6.411604 6.418737 4.122517 3.465344 7.234106 4.625855 2.702566 1.726539 6.379431 5.726519 0.000000 3.212450 2.975089 4.306993 2.397996 4.132715 3.940833 4.817035 5.521160 3.807339 1.511651 5.990063 5.897842 4.180796 3.657633 6.865830 4.538379 3.135884 2.244339 5.746437 5.167784 0.964974 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3976,-.6881,-.5062;.6501,-1.213,-1.2584;-1.6367,-1.2284,-.8637;-.1623,-.8697,.8635;-.4692,.8009,-.8093;.3424,1.3475,-.5199;-1.3174,1.2453,-.4885;-3.3864,-.8501,1.8765;4.5446,.8201,-.0638;2.1255,-1.7337,-.1818;-2.6456,1.841,.1306;-3.1094,1.0696,.5373;1.5392,2.2109,-.0894;2.3913,1.7216,.0559;-3.2767,2.2669,-.4577;1.4085,2.7583,.691;3.7274,.8021,.4419;3.4593,-.1446,.5263;-3.5759,-.5337,.9876;-2.9997,-1.0471,.396;2.687,-1.6866,.6086;2.0427,-1.6903,1.3269; 1.2285644 0.5303588 0.4368782 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= 498 RedAO= T EigKep= 4.84D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553958267851 -783.591303845830 -0.037345577980 -783.591505874310 -0.000202028479 -783.591778242286 -0.000272367977 -783.591794223047 -0.000015980761 -783.591795253674 -0.000001030627 -783.591795318724 -0.000000065050 -783.591795330193 -0.000000011469 -783.591795330271 -0.000000000078 -783.591795330336 -0.000000000064 -783.591795330 10 7.810576904480e+02 -3.195095569234e+03 9.627459122837e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1366.500S Fri Sep 30 02:00:54 2022 -24.65357 -24.65094 -24.64512 -19.17688 -19.15575 -19.15011 -19.14874 -19.13677 -19.13579 -6.86397 -1.20766 -1.16758 -1.15949 -1.07720 -1.04772 -1.03945 -1.03219 -1.02824 -1.01519 -0.60176 -0.59806 -0.57090 -0.56209 -0.55796 -0.54878 -0.54191 -0.53364 -0.50660 -0.50367 -0.45857 -0.44360 -0.43821 -0.43202 -0.41539 -0.41028 -0.40302 -0.40266 -0.39333 -0.38175 -0.37783 -0.37087 -0.35575 -0.34639 -0.34438 -0.33780 -0.32907 -0.01779 0.00147 0.01613 0.03323 0.04648 0.04752 0.07648 0.08743 0.09913 0.10845 0.11410 0.12542 0.12886 0.14040 0.14580 0.14875 0.15736 0.16091 0.16545 0.17353 0.17457 0.18013 0.18894 0.19015 0.19661 0.20299 0.21369 0.21548 0.22849 0.23998 0.24388 0.24907 0.25467 0.25898 0.26503 0.27586 0.27812 0.28386 0.28588 0.29612 0.29987 0.31252 0.31919 0.32395 0.34331 0.35147 0.35524 0.36582 0.37367 0.38245 0.39330 0.40728 0.41189 0.43571 0.44528 0.45269 0.45830 0.46497 0.47444 0.48285 0.49291 0.50242 0.50566 0.52717 0.53576 0.54478 0.54882 0.55371 0.57522 0.58313 0.59210 0.60634 0.61719 0.62315 0.62737 0.65030 0.66554 0.67051 0.67658 0.68590 0.69940 0.70846 0.74369 0.75017 0.76512 0.76876 0.77591 0.79786 0.80496 0.80876 0.83296 0.84288 0.84636 0.85358 0.86085 0.87900 0.89468 0.90372 0.91162 0.92928 0.94385 0.94614 0.95784 0.96633 0.97137 0.97750 1.00308 1.00837 1.02323 1.02902 1.03252 1.04132 1.04857 1.05817 1.06434 1.07367 1.08890 1.10332 1.11063 1.11830 1.13345 1.13692 1.14871 1.15608 1.16338 1.17119 1.18360 1.18569 1.19706 1.20678 1.22329 1.23849 1.24961 1.25987 1.26063 1.28741 1.29654 1.30049 1.30938 1.31834 1.33015 1.34111 1.34712 1.35434 1.37189 1.37927 1.38681 1.39545 1.40525 1.42672 1.43328 1.44350 1.45416 1.45614 1.47877 1.48408 1.50343 1.50725 1.51576 1.52142 1.53982 1.55480 1.56692 1.58062 1.59316 1.61248 1.62872 1.63616 1.64157 1.65290 1.67239 1.67998 1.69010 1.70740 1.72620 1.73903 1.76276 1.78419 1.80566 1.81988 1.84017 1.86943 1.89397 1.94167 1.97450 2.01310 2.03124 2.09825 2.12436 2.16038 2.17518 2.18391 2.22180 2.22814 2.24686 2.26779 2.28556 2.31016 2.37769 2.51463 2.56509 2.58837 2.62879 2.66314 2.68456 2.71088 2.72466 2.74481 2.75952 2.76436 2.78709 2.80687 2.81830 2.82662 2.84311 2.90409 2.97512 3.01714 3.07710 3.11544 3.12933 3.15415 3.16531 3.19146 3.21973 3.22455 3.24673 3.27227 3.29384 3.30797 3.31961 3.34469 3.35662 3.36672 3.38176 3.38715 3.40469 3.41482 3.42034 3.44651 3.45618 3.46432 3.47456 3.49518 3.51082 3.53955 3.56559 3.61557 3.62778 3.64700 3.70397 3.74909 3.75974 3.78291 3.80925 3.83590 3.97434 3.99161 3.99905 4.00872 4.02628 4.05508 4.12583 4.15113 4.16050 4.16395 4.17093 4.20813 4.23211 4.27642 4.28631 4.30425 4.31241 4.33566 4.40250 4.59996 4.60686 4.60910 4.62497 4.63265 4.64695 4.65363 4.67456 4.71358 4.72105 4.73427 4.74016 4.75290 4.76372 4.78388 4.80916 4.81418 4.83211 4.83743 4.84961 4.88953 4.91413 4.94717 4.95566 4.96798 4.97193 4.99731 5.03554 5.06301 5.06517 5.07219 5.09503 5.09659 5.11608 5.12361 5.14465 5.15076 5.16758 5.18308 5.18658 5.21091 5.22858 5.25123 5.25443 5.26198 5.27209 5.27550 5.29951 5.36677 5.37272 5.38344 5.40452 5.41152 5.42556 5.44025 5.44692 5.45659 5.48822 5.49017 5.51335 5.53094 5.56216 5.57586 5.58851 5.59407 5.59962 5.61200 5.65076 5.67999 5.69602 5.72146 5.72836 5.75176 5.77190 5.78788 5.79679 5.83490 5.87466 5.92651 6.09160 6.42253 6.47239 6.49619 6.52326 6.54481 6.56413 6.64616 6.64792 6.65119 6.66815 6.69014 6.72277 6.73368 6.75171 6.77758 6.78838 6.86724 6.90566 6.91922 6.93249 6.93621 6.95260 6.95373 6.97436 7.00094 7.01628 7.02798 7.03323 7.05392 7.07284 7.09056 7.14169 7.18051 7.24172 7.33801 7.36515 7.43280 7.44266 7.47489 7.64075 8.02480 8.05316 14.35257 14.36039 14.36639 14.37579 14.38110 14.38480 14.39325 14.40233 14.41213 14.42039 14.43038 14.43204 14.44322 14.44903 14.45568 14.46384 14.47738 14.57982 14.64283 14.64848 14.65366 14.65722 14.66300 14.78999 14.95270 15.02560 15.03376 15.04804 15.06143 15.09461 16.01678 19.32813 19.35302 19.35729 19.37254 19.37763 19.40365 19.40978 19.43397 19.45630 19.47154 19.48211 19.54508 19.59312 19.60418 19.61882 49.98170 49.99232 49.99822 50.01509 50.02413 50.09018 66.98782 67.06992 67.07137 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 B F F F O H H H H H O H O H H H O H O H O H 1.097781 -0.396896 -0.378643 -0.360779 -1.122052 0.647617 0.573587 0.233180 0.237264 0.306154 -0.699502 0.450509 -0.709947 0.481664 0.242026 0.228276 -0.707546 0.461957 -0.579621 0.323533 -0.589148 0.260584 -0.00000 -0.5623 2.8237 1.6541 3.3204 -51.8310 -58.6244 -59.7929 -0.6532 -3.2854 -3.1879 4.9185 -1.8750 -3.0435 -0.6532 -3.2854 -3.1879 29.0932 13.0597 15.4595 -16.6282 30.2439 -17.6957 -12.4423 -4.1512 7.2726 15.7999 -1712.9413 -677.6640 -229.8788 -7.9478 -77.5655 9.9224 15.7864 -27.6685 -14.5398 -420.4287 -333.8535 -150.6096 -44.0733 21.1632 3.4930 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917953 RMSD=2.448e-09 Dipole=0.2399719,-0.7130702,-1.0679493 Quadrupole=1.6563532,-2.425803,0.7694497,3.0398091,-0.8916046,-2.7188308 PG=C01 [X(B1F3H12O6)] 0 -0.0737571681 0.8488920638 0.3961542183 0 -0.9305663926 0.7522564487 1.489634052 0 0.2970104526 2.1688414594 0.1214078712 0 1.0631667012 0.0517502396 0.5868840597 0 -0.8373058092 0.349717215 -0.8211947553 0 -1.1023405803 -0.6353452101 -0.7997490857 0 -0.395317176 0.5696400484 -1.7021658926 0 3.1666317279 1.7902354816 -1.4066859237 0 -2.1555782524 -3.5927711606 2.0793345702 0 -0.4018657104 -0.6063730546 2.7067394485 0 0.4318611461 0.9005532153 -3.0092234507 0 1.2337306316 1.3823777342 -2.6922228794 0 -1.5105487902 -2.117393715 -0.8145255804 0 -1.5421937127 -2.5627870526 0.0727547861 0 0.024308912 1.4519931959 -3.6842252579 0 -0.9934784709 -2.694191461 -1.3852695538 0 -1.40280412 -3.2715734367 1.5752850521 0 -0.8876897939 -2.6758493708 2.1711355128 0 2.3718821785 2.2391160229 -1.7116885851 0 1.8302146622 2.386004443 -0.9176277282 0 0.0346558797 -1.4395347779 2.9468563031 0 0.8958206085 -1.3586155582 2.5190450542