Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 5H2O-BF3/ CONF1 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2517,-.4988;-2.1463,1.8833,-.033;-2.6011,1.1569,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070901/Gau-6329.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070901/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1/op #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 5H2O-BF3/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0203 1.5267 0.9597 0.9863 1.5304 0.9619 0.9647 1.7277 1.7281 1.0195 1.5307 0.9868 0.9597 0.9642 0.9617 1.3791 1.3948 1.3818 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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.3647 113.8095 103.9486 103.4751 105.7118 99.9842 110.713 114.0043 114.7689 104.2085 113.183 106.2013 101.0859 105.0153 103.4643 107.2607 108.6935 106.8935 110.9479 112.0272 110.8148 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 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 174.1558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.7572 174.8689 169.5141 179.3723 171.1168 178.9903 170.7004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -118.1453 111.9685 127.484 -2.4021 -76.2362 178.1136 41.1187 -64.5314 65.1014 -178.2307 -40.4087 76.2593 -125.864 120.2724 4.4407 -109.4229 174.3308 -65.6454 54.0121 -56.4809 63.5429 -176.7996 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 267 A 258 A 404 267 565.1851652386 19 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 29 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00204 0.00304 0.00438 0.00896 0.00915 0.01604 0.01656 0.02446 0.02524 0.02667 0.03171 0.03473 0.03521 0.04525 0.05238 0.06060 0.07395 0.07535 0.07853 0.07984 0.08503 0.09051 0.10505 0.11073 0.12304 0.12517 0.13026 0.14143 0.15764 0.16919 0.19133 0.20531 0.25584 0.26446 0.33803 0.40397 0.43308 0.44951 0.47913 0.48948 0.50007 0.50494 0.54713 0.54760 0.55060 0.55187 0.55594 0.57785 0.85696 1.09404 -4.16127563e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91327 2.97106 1.81790 1.86780 2.97154 1.81975 1.83665 3.26858 3.26880 1.91320 2.89675 1.86770 1.81791 1.83661 1.81987 2.63605 2.63504 2.63610 1.86646 2.08526 1.83617 1.83345 2.00900 1.74689 1.94453 1.98199 1.98162 1.83671 2.08498 1.86635 1.74656 2.00236 1.83244 1.85984 1.90124 1.85982 1.93449 1.96967 1.93459 3.02228 2.90685 3.02149 2.90759 3.11985 2.98515 3.11957 2.98349 -1.89224 2.14818 2.31970 0.07694 -1.77881 2.60401 0.39472 -1.50565 1.51447 -2.59559 -0.38903 1.78410 -2.32080 1.89086 -0.07800 -2.14953 3.07153 -1.12378 0.96422 -0.96650 1.12138 -3.07381 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00026 -0.00001 -0.00004 0.00014 0.00001 0.00001 0.00015 0.00020 -0.00003 0.00011 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00005 -0.00002 -0.00012 0.00028 -0.00006 0.00004 0.00004 0.00012 -0.00002 -0.00007 0.00004 -0.00018 -0.00003 0.00013 0.00064 -0.00006 -0.00001 0.00007 -0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00007 -0.00001 -0.00003 0.00013 -0.00034 0.00005 -0.00005 -0.00002 -0.00004 -0.00015 -0.00017 -0.00017 -0.00031 -0.00027 -0.00041 0.00011 -0.00012 0.00016 -0.00007 -0.00023 -0.00009 -0.00019 -0.00005 0.00005 0.00011 0.00010 0.00014 0.00020 0.00019 0.00002 -0.00014 0.00000 -0.00001 -0.00022 -0.00000 -0.00001 -0.00011 0.00000 0.00002 -0.00014 0.00001 -0.00000 -0.00002 -0.00001 -0.00004 0.00007 -0.00000 0.00003 0.00010 -0.00001 0.00000 -0.00049 -0.00010 -0.00001 -0.00006 0.00000 0.00002 0.00006 0.00004 0.00001 -0.00020 0.00008 0.00006 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00013 -0.00014 0.00006 0.00000 0.00011 0.00008 -0.00006 0.00019 -0.00011 0.00001 -0.00023 -0.00011 0.00007 0.00004 0.00020 0.00018 -0.00043 -0.00029 -0.00026 -0.00011 0.00003 -0.00002 0.00000 -0.00005 0.00021 0.00021 0.00017 0.00015 0.00014 0.00011 -0.00004 0.00012 -0.00001 -0.00005 -0.00007 0.00000 -0.00000 0.00004 0.00020 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00008 0.00002 0.00005 0.00002 -0.00002 0.00027 -0.00006 -0.00044 -0.00006 0.00011 -0.00009 -0.00007 0.00005 -0.00012 0.00000 0.00014 0.00044 0.00002 0.00005 0.00001 -0.00000 0.00002 -0.00003 -0.00004 -0.00012 -0.00020 0.00006 -0.00003 0.00024 -0.00026 -0.00002 0.00015 -0.00013 -0.00003 -0.00037 -0.00028 -0.00010 -0.00027 -0.00006 -0.00023 -0.00032 -0.00041 -0.00010 -0.00019 -0.00020 -0.00011 -0.00019 -0.00009 0.00026 0.00032 0.00027 0.00029 0.00034 0.00030 1.91324 2.97118 1.81789 1.86775 2.97147 1.81976 1.83665 3.26862 3.26900 1.91320 2.89671 1.86769 1.81790 1.83660 1.81986 2.63598 2.63505 2.63614 1.86648 2.08524 1.83644 1.83339 2.00856 1.74683 1.94465 1.98190 1.98156 1.83676 2.08486 1.86636 1.74670 2.00280 1.83247 1.85989 1.90124 1.85982 1.93451 1.96964 1.93455 3.02216 2.90665 3.02155 2.90756 3.12009 2.98489 3.11955 2.98363 -1.89237 2.14815 2.31933 0.07666 -1.77891 2.60374 0.39466 -1.50588 1.51415 -2.59599 -0.38913 1.78391 -2.32100 1.89074 -0.07818 -2.14962 3.07179 -1.12346 0.96449 -0.96622 1.12172 -3.07352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001098 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.903186e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0125 1.5722 0.962 0.9884 1.5725 0.963 0.9719 1.7297 1.7298 1.0124 1.5329 0.9883 0.962 0.9719 0.963 1.3949 1.3944 1.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9404 119.4767 105.2048 105.0492 115.1072 100.0894 111.4136 113.5596 113.5386 105.2357 119.4608 106.9342 100.0706 114.7266 104.9913 106.5607 108.9328 106.56 110.8381 112.8536 110.8437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 4 14 13 7 4 14 -1 -1 -1 -1 -2 -2 -2 173.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5502 173.1188 166.5924 178.7541 171.0365 178.7382 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -108.4173 123.0817 132.9091 4.4081 -101.9184 149.1986 22.6159 -86.2671 86.773 -148.7162 -22.2896 102.2212 -132.9719 108.3381 -4.4689 -123.1588 175.9855 -64.3876 55.2455 -55.3766 64.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185537268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8348,1.2568,-.5001;2.1513,1.89,-.0255;2.7299,2.1637,-.7407;-3.113,-.3548,1.1177;-2.514,-.5357,1.8483;2.6168,1.158,.4439;-2.8086,-.9524,.4242;.0035,.7464,-.7792;.8434,1.2518,-.4988;-2.1463,1.8833,-.033;-2.6011,1.157,.4563;-2.7288,2.1242,-.7567;3.1244,-.3639,1.0863;2.8406,-.9642,.3871;2.5105,-.5489,1.8032;-.0122,-.735,-.3943;1.1126,-1.3128,-.9446;.0053,-.8356,.9968;-1.1761,-1.2718,-.9107; 0.000000 3.089186 0.000000 3.686101 0.959713 0.000000 3.225576 5.835977 6.628346 0.000000 3.398125 5.582116 6.441053 0.961885 0.000000 3.579742 0.986334 1.557983 5.964306 5.582648 0.000000 3.103330 5.734306 6.460777 0.964747 1.512759 5.821463 0.000000 1.020336 2.547356 3.072998 3.810950 3.858151 2.914631 3.498883 0.000000 1.678198 1.530377 2.109251 4.565838 4.469426 2.010628 4.364326 1.019518 0.000000 1.526712 4.297654 4.935262 2.695874 3.086423 4.841601 2.947739 2.543833 3.091004 0.000000 2.011026 4.832638 5.555622 1.727699 2.193222 5.217876 2.119821 2.911814 3.575665 0.986810 0.000000 2.098953 4.940149 5.458852 3.131566 3.729261 5.563343 3.296483 3.060091 3.686226 0.959743 1.556727 0.000000 4.562697 2.694997 3.143566 6.237407 5.692187 1.728144 5.998732 3.801734 3.213395 5.838072 5.957365 6.621720 0.000000 4.385042 2.965095 3.326806 6.029122 5.566904 2.134728 5.649358 3.512286 3.111963 5.758009 5.840882 6.470344 0.964245 0.000000 4.444816 3.069456 3.725247 5.668376 5.024671 2.184635 5.509696 3.825172 3.364658 5.565365 5.554436 6.414747 0.961746 1.512143 0.000000 2.157538 3.421628 4.005183 3.470610 3.365634 3.346342 2.921781 1.530731 2.165692 3.397145 3.317377 3.960601 3.488297 2.966811 3.350732 0.000000 3.254625 3.490201 3.839654 4.798576 4.642881 3.208682 4.168852 2.344761 2.616878 4.654768 4.674767 5.157974 3.012070 2.209362 3.176159 1.379121 0.000000 2.706361 3.616534 4.408805 3.157447 2.676175 3.331688 2.873946 2.378472 2.701162 3.617002 3.324998 4.394415 3.155788 2.902958 2.647309 1.394780 2.285347 0.000000 2.584326 4.674624 5.204604 2.950770 3.153429 4.703746 2.132890 2.341350 3.258252 3.415651 3.130217 3.737328 4.827692 4.232396 4.634502 1.381828 2.289297 2.285742 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8271,1.2553,-.499;2.1592,1.8625,.0076;2.7397,2.1651,-.6941;-3.1112,-.4192,1.0447;-2.514,-.6319,1.7681;2.6225,1.1105,.4466;-2.8065,-.9875,.3271;.0109,.7557,-.7979;.8511,1.2472,-.4948;-2.1384,1.8639,-.0084;-2.5954,1.1183,.4489;-2.719,2.1362,-.7224;3.1261,-.4382,1.025;2.8428,-1.0078,.3005;2.5105,-.6523,1.7322;-.0081,-.7407,-.476;1.1168,-1.2967,-1.0482;.0065,-.9001,.9095;-1.1719,-1.253,-1.017; 1.4959843 0.7449575 0.6359978 -24.64897 -24.64836 -24.64754 -19.17449 -19.16031 -19.15973 -19.15811 -19.15629 -6.86761 -1.21130 -1.16613 -1.16407 -1.07890 -1.05928 -1.05353 -1.04317 -1.03825 -0.60379 -0.59542 -0.57436 -0.57181 -0.56390 -0.56215 -0.53684 -0.51316 -0.50468 -0.45999 -0.44987 -0.43512 -0.42748 -0.41679 -0.41250 -0.41090 -0.39715 -0.38947 -0.37584 -0.37082 -0.36175 -0.35677 -0.34864 -0.34620 -0.02129 -0.00265 0.01498 0.03898 0.04220 0.07933 0.08088 0.08477 0.10931 0.11619 0.12339 0.13419 0.14297 0.15280 0.15611 0.15868 0.16020 0.16759 0.17098 0.17517 0.18611 0.19200 0.21257 0.22990 0.23098 0.23508 0.24191 0.24942 0.25404 0.26130 0.27068 0.28098 0.29024 0.29419 0.30654 0.31066 0.31928 0.32884 0.33717 0.35234 0.35438 0.36914 0.38325 0.38373 0.40509 0.42670 0.45808 0.46453 0.47842 0.48312 0.49029 0.50239 0.50695 0.51637 0.52942 0.55691 0.56805 0.57019 0.59073 0.59781 0.60341 0.64119 0.66573 0.75948 0.90373 0.91111 0.92455 0.93033 0.94231 0.95193 0.95991 0.97898 0.98835 0.99127 1.01033 1.04466 1.05105 1.07687 1.08017 1.10004 1.16491 1.21259 1.21716 1.24304 1.26269 1.27018 1.27152 1.29159 1.30847 1.31936 1.34308 1.35868 1.37013 1.38366 1.38909 1.39450 1.39649 1.41582 1.41720 1.44672 1.45244 1.47651 1.49382 1.52860 1.53385 1.58008 1.58569 1.58969 1.61093 1.64131 1.66229 1.67006 1.70444 1.74130 1.76588 1.78814 1.86954 1.95862 1.97173 1.98044 1.98259 1.98738 2.01121 2.03841 2.07719 2.09243 2.13623 2.24617 2.25728 2.29022 2.33709 2.34519 2.37508 2.38028 2.55022 2.59631 2.60260 2.61786 2.63340 2.64098 2.71931 2.72485 2.80340 2.83459 3.07465 3.07789 3.09184 3.10616 3.10997 3.14899 3.15461 3.19946 3.22580 3.23179 3.27701 3.28560 3.31100 3.31543 3.43980 3.58268 3.64111 3.68330 3.70430 3.77323 3.78715 3.79522 3.80054 3.80779 3.82960 3.83649 3.85367 3.85818 3.87202 3.88131 3.89581 3.91983 3.96815 3.98009 4.09527 4.27256 4.28041 4.39449 4.63873 4.66061 4.96041 4.97193 4.98803 4.99834 5.06710 5.31980 5.35613 5.37998 5.38293 5.51278 5.57643 5.57977 5.62774 5.63071 5.78175 6.29655 6.33141 6.33696 6.37814 6.43175 6.44535 6.47290 6.57996 6.62738 14.56043 49.84282 49.86723 49.87741 49.89147 49.94597 66.82808 66.82969 66.85685 1-A. 0.1246 2.2749 0.0689 2.2793 -51.4386 -54.8176 -52.5976 0.0907 -0.1268 -8.9985 1.5127 -1.8664 0.3537 0.0907 -0.1268 -8.9985 1.6235 -4.8535 14.3257 0.7873 20.7516 -31.0972 -0.6345 2.9267 -10.7694 0.0693 -1426.7651 -524.1956 -237.0237 1.4097 -1.3421 2.4151 -42.1849 -0.6523 -13.1417 -244.6055 -248.9178 -125.0050 -42.4343 -0.3842 -0.1328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; 0.000000 3.135574 0.000000 3.767852 0.961992 0.000000 3.236869 5.962771 6.773939 0.000000 3.691766 6.062725 6.941477 0.962972 0.000000 3.646996 0.988400 1.567312 6.143580 6.135560 0.000000 3.006058 5.642206 6.422111 0.971913 1.535562 5.749304 0.000000 1.012460 2.580314 3.182828 3.806293 4.183707 2.955718 3.351389 0.000000 1.672887 1.572471 2.210613 4.608952 4.862083 2.065153 4.227840 1.012423 0.000000 1.572216 4.398611 5.039901 2.693177 3.231195 4.973435 2.932523 2.580158 3.135197 0.000000 2.065280 4.974195 5.702499 1.729656 2.309222 5.402150 2.127281 2.956263 3.647470 0.988345 0.000000 2.210213 5.039351 5.563665 3.176295 3.859878 5.701369 3.443129 3.182380 3.766949 0.961995 1.567206 0.000000 4.607067 2.693399 3.177255 6.430525 6.274536 1.729775 5.906983 3.805033 3.236525 5.960176 6.141463 6.771420 0.000000 4.227919 2.932767 3.442751 5.910314 5.827639 2.127120 5.282235 3.351524 3.006722 5.642280 5.750332 6.421941 0.971893 0.000000 4.849489 3.225528 3.856708 6.263806 5.967657 2.305026 5.813597 4.172792 3.682638 6.048703 6.121838 6.927685 0.963031 1.534999 0.000000 2.148375 3.409036 4.110722 3.439757 3.651688 3.336409 2.731792 1.532895 2.148104 3.409857 3.338321 4.111583 3.436325 2.730447 3.639265 0.000000 3.252358 3.426271 3.934642 4.772624 4.941567 3.102619 3.982882 2.348315 2.586584 4.686534 4.710542 5.330496 2.796114 1.893100 3.235852 1.394939 0.000000 2.693471 3.599998 4.478483 3.240551 3.075383 3.361434 2.762497 2.383518 2.692190 3.603177 3.366647 4.481787 3.231480 2.757574 3.056052 1.394401 2.296533 0.000000 2.585994 4.686152 5.330656 2.794908 3.239769 4.709020 1.891491 2.348323 3.252255 3.425675 3.102155 3.934885 4.769398 3.981859 4.928614 1.394963 2.324490 2.296630 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8365,1.2773,-.4539;2.1995,1.8608,.0697;2.7823,2.3232,-.5402;-3.2167,-.5244,.7972;-2.9909,-.8243,1.684;2.7009,1.0806,.4115;-2.6409,-1.0352,.2039;0,.7923,-.754;.8364,1.2777,-.4544;-2.1991,1.8607,.0703;-2.7012,1.081,.4118;-2.7814,2.3237,-.5397;3.2138,-.5251,.7999;2.6414,-1.0355,.2028;2.9767,-.8206,1.6853;.0008,-.7006,-.4061;1.1623,-1.2377,-.9614;.003,-.8419,.9811;-1.1621,-1.2381,-.958; 1.5894048 0.7304560 0.6110431 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.90318364e-02 8.95010295e-01 2.71073079e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002545985 -0.002157311 -0.000825449 -0.001054904 0.000789759 0.000618338 0.002327767 0.001911528 -0.001684441 -0.000965546 0.003016871 0.000199301 0.001499205 -0.001291911 0.002900151 0.002109967 -0.000747334 0.000800079 0.002165023 -0.003392036 -0.003564579 -0.000021111 0.003011207 0.000335221 -0.002702561 -0.002252739 -0.000771005 0.000956328 0.000948534 0.000777516 -0.002076200 -0.000676557 0.000816782 -0.002404842 0.001882119 -0.001765364 0.001021729 0.003011764 -0.000140354 -0.002045954 -0.003510282 -0.003541036 -0.001921331 -0.001484352 0.003086466 -0.000085910 0.001791528 -0.003936335 0.010294312 -0.000902244 -0.000966188 0.000260671 0.000957886 0.008473037 -0.009902629 -0.000906429 -0.000812141 0.010294312 0.002897677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.071047099260 -707.071047340686 -0.000000241426 -707.071047340108 0.000000000578 -707.071047344256 -0.000000004147 -707.071047344313 -0.000000000058 -707.071047344315 -0.000000000002 -707.071047344 6 7.049477581263e+02 -2.806199755511e+03 8.303594031638e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8978.600S Fri Apr 21 22:35:47 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.520168 -0.688144 0.283161 -0.520752 0.260154 0.411755 0.277543 -0.825603 0.520961 -0.684547 0.412764 0.281075 -0.516900 0.275967 0.260655 0.813575 -0.343869 -0.393520 -0.344443 -0.00000 -24.65586 -24.65579 -24.64695 -19.18212 -19.15478 -19.15474 -19.14928 -19.14920 -6.87567 -1.21307 -1.17269 -1.16383 -1.08183 -1.04983 -1.04628 -1.03378 -1.03165 -0.60932 -0.59989 -0.57122 -0.56838 -0.55950 -0.55632 -0.53624 -0.51192 -0.50832 -0.45638 -0.44729 -0.43521 -0.42339 -0.41658 -0.41042 -0.40829 -0.39704 -0.39261 -0.37938 -0.37017 -0.35817 -0.35112 -0.34278 -0.34162 -0.01646 0.00095 0.01695 0.04151 0.04158 0.08107 0.08292 0.08558 0.11042 0.12069 0.12380 0.13943 0.14498 0.15633 0.15698 0.15834 0.17264 0.17618 0.17851 0.17872 0.18956 0.20174 0.21192 0.22021 0.22738 0.23039 0.24278 0.24805 0.25905 0.26058 0.27302 0.28155 0.28447 0.28780 0.30803 0.31436 0.32541 0.33833 0.34391 0.34986 0.35392 0.35662 0.37184 0.38780 0.39518 0.41976 0.45669 0.46983 0.47921 0.48138 0.49046 0.50294 0.50450 0.52579 0.54125 0.54558 0.56523 0.56849 0.58123 0.59683 0.60929 0.62906 0.67323 0.74562 0.90801 0.91736 0.93286 0.93950 0.94981 0.95070 0.96748 0.99083 0.99415 1.00076 1.02682 1.05404 1.05921 1.06779 1.07608 1.08607 1.15476 1.21872 1.22109 1.22494 1.23633 1.25012 1.27018 1.29743 1.30985 1.31902 1.34445 1.35121 1.37103 1.37942 1.38108 1.39730 1.40166 1.41785 1.42975 1.43894 1.46393 1.46967 1.49068 1.51540 1.52703 1.55697 1.57053 1.58890 1.60559 1.64428 1.67549 1.70557 1.71083 1.73698 1.76948 1.78190 1.86127 1.91090 1.95536 1.98397 1.99695 1.99814 2.02361 2.02483 2.10011 2.18170 2.18981 2.23763 2.27391 2.28615 2.31056 2.31651 2.35844 2.40538 2.49102 2.53770 2.55813 2.56121 2.64772 2.66228 2.68830 2.69638 2.80685 2.81317 3.07486 3.07621 3.09898 3.10042 3.10743 3.16366 3.17303 3.20683 3.23036 3.23937 3.27292 3.28235 3.30105 3.30327 3.42717 3.61947 3.64484 3.68159 3.71223 3.75858 3.77016 3.79380 3.80717 3.81505 3.82749 3.82929 3.85837 3.86117 3.87298 3.87810 3.89303 3.91401 3.96096 3.97298 4.07990 4.24833 4.26841 4.37876 4.63337 4.65175 4.95819 4.96429 4.98651 4.99199 5.04818 5.32290 5.35242 5.36227 5.36856 5.47833 5.59548 5.60225 5.62796 5.63010 5.74471 6.29801 6.32905 6.34132 6.42294 6.42523 6.44879 6.48231 6.57505 6.65479 14.53058 49.84345 49.85863 49.86996 49.89185 49.93787 66.81835 66.82714 66.85136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.512193 -0.684464 0.284348 -0.560739 0.262398 0.412176 0.290766 -0.781526 0.511699 -0.684206 0.412200 0.284283 -0.559425 0.290389 0.261997 0.786873 -0.345819 -0.347738 -0.345404 -0.00000 -7.37731700e-03 9.64651536e-01 3.00727740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0188 2.4519 0.7644 2.5684 -50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883 0.7646 -0.0530 -0.7117 0.0386 -0.0742 -9.8883 -0.3376 4.7082 16.2181 -0.0783 27.1971 -2.4639 -0.1201 -3.1127 -10.3580 0.1014 -1505.1912 -491.0557 -195.3168 0.6442 -1.5862 0.0239 -47.3798 -0.1475 -16.5630 -233.5456 -206.3610 -119.3843 -61.3104 -0.1430 0.1947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0710473 4.252E-9 8.473E-6 0.5680716,-1.4770572,0.9089857,-0.0047886,-0.0623625,-7.2584311 C01 [X(B1F3H10O5)] -0.0058293 0.98947 0.2048396 0.000000283 0.000000388 0.000005204 -0.000008517 -0.000013054 -0.000003996 0.000002624 0.000001912 -0.000001327 -0.000009793 -0.000022413 -0.000008033 0.000006268 0.000019244 0.000003077 -0.000000267 0.000006429 -0.000010442 -0.000000066 0.000007222 0.000000540 -0.000000989 -0.000016894 0.000006951 0.000008903 0.000003538 0.000003014 -0.000000116 -0.000003046 -0.000002446 0.000007136 -0.000002815 0.000008055 -0.000000120 0.000001713 -0.000003882 -0.000025653 -0.000003777 0.000015550 0.000007346 0.000007018 -0.000005530 0.000014605 -0.000001428 -0.000001541 0.000010223 0.000008832 -0.000015772 -0.000008411 0.000003052 0.000007538 -0.000001804 0.000006806 0.000004540 -0.000001653 -0.000002729 -0.000001500 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 5H2O-BF3/ CONF1 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; Optimization 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0125 1.5722 0.962 0.9884 1.5725 0.963 0.9719 1.7297 1.7298 1.0124 1.5329 0.9883 0.962 0.9719 0.963 1.3949 1.3944 1.395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.9404 119.4767 105.2048 105.0492 115.1072 100.0894 111.4136 113.5596 113.5386 105.2357 119.4608 106.9342 100.0706 114.7266 104.9913 106.5607 108.9328 106.56 110.8381 112.8536 110.8437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 14 13 7 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 173.1641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5502 173.1188 166.5924 178.7541 171.0365 178.7382 170.9413 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -108.4173 123.0817 132.9091 4.4081 -101.9184 149.1986 22.6159 -86.2671 86.773 -148.7162 -22.2896 102.2212 -132.9719 108.3381 -4.4689 -123.1588 175.9855 -64.3876 55.2455 -55.3766 64.2503 -176.1166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00087 0.00159 0.00405 0.00495 0.00634 0.00822 0.00973 0.01458 0.01543 0.01597 0.01841 0.02031 0.02364 0.02664 0.02833 0.02877 0.02987 0.03398 0.03417 0.03840 0.04797 0.05481 0.05560 0.06667 0.07533 0.08246 0.08247 0.09675 0.09862 0.12006 0.12765 0.14253 0.18610 0.20708 0.29678 0.30189 0.34462 0.37076 0.38317 0.40759 0.45086 0.45171 0.49508 0.49613 0.53732 0.53762 0.54025 0.54032 0.94259 0.94808 Angle between quadratic step and forces= 69.55 degrees. 1 2 3 0.00252130 0.00000582 0.00000000 0.00000625 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91327 2.97106 1.81790 1.86780 2.97154 1.81975 1.83665 3.26858 3.26880 1.91320 2.89675 1.86770 1.81791 1.83661 1.81987 2.63605 2.63504 2.63610 1.86646 2.08526 1.83617 1.83345 2.00900 1.74689 1.94453 1.98199 1.98162 1.83671 2.08498 1.86635 1.74656 2.00236 1.83244 1.85984 1.90124 1.85982 1.93449 1.96967 1.93459 3.02228 2.90685 3.02149 2.90759 3.11985 2.98515 3.11957 2.98349 -1.89224 2.14818 2.31970 0.07694 -1.77881 2.60401 0.39472 -1.50565 1.51447 -2.59559 -0.38903 1.78410 -2.32080 1.89086 -0.07800 -2.14953 3.07153 -1.12378 0.96422 -0.96650 1.12138 -3.07381 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00005 -0.00053 0.00005 -0.00003 0.00004 -0.00019 0.00008 -0.00016 0.00006 -0.00000 0.00001 -0.00006 0.00002 0.00007 -0.00003 -0.00001 0.00000 0.00032 -0.00044 -0.00362 -0.00028 -0.00000 -0.00023 0.00014 -0.00022 0.00028 0.00010 0.00005 0.00303 0.00057 0.00005 -0.00005 0.00006 0.00003 -0.00001 -0.00007 -0.00043 0.00035 0.00037 -0.00038 -0.00013 -0.00073 0.00015 0.00093 0.00076 0.00085 0.00044 0.00054 -0.00284 -0.00434 -0.00280 -0.00430 -0.00454 -0.00409 -0.00290 -0.00245 0.00066 0.00064 0.00053 0.00050 0.00122 0.00125 0.00117 0.00112 0.00116 0.00108 0.00001 -0.00004 0.00000 -0.00005 -0.00053 0.00005 -0.00003 0.00004 -0.00019 0.00008 -0.00016 0.00006 -0.00000 0.00001 -0.00006 0.00002 0.00007 -0.00003 -0.00001 0.00000 0.00032 -0.00044 -0.00362 -0.00028 -0.00000 -0.00023 0.00014 -0.00022 0.00028 0.00010 0.00005 0.00303 0.00057 0.00005 -0.00005 0.00006 0.00003 -0.00001 -0.00007 -0.00043 0.00035 0.00037 -0.00038 -0.00013 -0.00073 0.00015 0.00093 0.00076 0.00085 0.00044 0.00054 -0.00284 -0.00434 -0.00280 -0.00430 -0.00453 -0.00408 -0.00290 -0.00245 0.00066 0.00064 0.00053 0.00050 0.00122 0.00125 0.00117 0.00112 0.00116 0.00108 1.91328 2.97101 1.81791 1.86776 2.97101 1.81980 1.83662 3.26861 3.26862 1.91328 2.89659 1.86776 1.81791 1.83662 1.81980 2.63607 2.63510 2.63607 1.86645 2.08527 1.83649 1.83301 2.00538 1.74661 1.94453 1.98176 1.98176 1.83649 2.08526 1.86645 1.74661 2.00538 1.83302 1.85989 1.90118 1.85989 1.93452 1.96965 1.93452 3.02186 2.90720 3.02186 2.90720 3.11972 2.98442 3.11972 2.98442 -1.89148 2.14903 2.32014 0.07747 -1.78165 2.59966 0.39192 -1.50995 1.50994 -2.59967 -0.39193 1.78165 -2.32013 1.89149 -0.07746 -2.14902 3.07274 -1.12253 0.96539 -0.96538 1.12254 -3.07273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.012561 0.002521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.187496e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8398462721 19 19 19 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) -0.0182993960 0.000000 3.135574 0.000000 3.767852 0.961992 0.000000 3.236869 5.962771 6.773939 0.000000 3.691766 6.062725 6.941477 0.962972 0.000000 3.646996 0.988400 1.567312 6.143580 6.135560 0.000000 3.006058 5.642206 6.422111 0.971913 1.535562 5.749304 0.000000 1.012460 2.580314 3.182828 3.806293 4.183707 2.955718 3.351389 0.000000 1.672887 1.572471 2.210613 4.608952 4.862083 2.065153 4.227840 1.012423 0.000000 1.572216 4.398611 5.039901 2.693177 3.231195 4.973435 2.932523 2.580158 3.135197 0.000000 2.065280 4.974195 5.702499 1.729656 2.309222 5.402150 2.127281 2.956263 3.647470 0.988345 0.000000 2.210213 5.039351 5.563665 3.176295 3.859878 5.701369 3.443129 3.182380 3.766949 0.961995 1.567206 0.000000 4.607067 2.693399 3.177255 6.430525 6.274536 1.729775 5.906983 3.805033 3.236525 5.960176 6.141463 6.771420 0.000000 4.227919 2.932767 3.442751 5.910314 5.827639 2.127120 5.282235 3.351524 3.006722 5.642280 5.750332 6.421941 0.971893 0.000000 4.849489 3.225528 3.856708 6.263806 5.967657 2.305026 5.813597 4.172792 3.682638 6.048703 6.121838 6.927685 0.963031 1.534999 0.000000 2.148375 3.409036 4.110722 3.439757 3.651688 3.336409 2.731792 1.532895 2.148104 3.409857 3.338321 4.111583 3.436325 2.730447 3.639265 0.000000 3.252358 3.426271 3.934642 4.772624 4.941567 3.102619 3.982882 2.348315 2.586584 4.686534 4.710542 5.330496 2.796114 1.893100 3.235852 1.394939 0.000000 2.693471 3.599998 4.478483 3.240551 3.075383 3.361434 2.762497 2.383518 2.692190 3.603177 3.366647 4.481787 3.231480 2.757574 3.056052 1.394401 2.296533 0.000000 2.585994 4.686152 5.330656 2.794908 3.239769 4.709020 1.891491 2.348323 3.252255 3.425675 3.102155 3.934885 4.769398 3.981859 4.928614 1.394963 2.324490 2.296630 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8365,1.2773,-.4539;2.1995,1.8608,.0697;2.7823,2.3232,-.5402;-3.2167,-.5244,.7972;-2.9909,-.8243,1.684;2.7009,1.0806,.4115;-2.6409,-1.0352,.2039;0,.7923,-.754;.8364,1.2777,-.4544;-2.1991,1.8607,.0703;-2.7012,1.081,.4118;-2.7814,2.3237,-.5397;3.2138,-.5251,.7999;2.6414,-1.0355,.2028;2.9767,-.8206,1.6853;.0008,-.7006,-.4061;1.1623,-1.2377,-.9614;.003,-.8419,.9811;-1.1621,-1.2381,-.958; 1.5894048 0.7304560 0.6110431 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= 258 RedAO= T EigKep= 2.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071047344314 -707.071047344 1 7.049477613449e+02 -2.806199763506e+03 8.303594079403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.66D+01 1.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.12D+00 2.19D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.02D-02 3.05D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.33D-04 2.06D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 3.26D-07 5.89D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 3.54D-10 2.39D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 2.72D-13 1.01D-07. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.64D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.601 0.011 57.280 -0.011 -2.324 50.690 69.319 0.010 66.239 -0.024 -2.444 65.332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2216.600S Fri Apr 21 22:40:32 2023 -24.65586 -24.65579 -24.64695 -19.18212 -19.15478 -19.15474 -19.14928 -19.14920 -6.87567 -1.21307 -1.17269 -1.16383 -1.08183 -1.04983 -1.04628 -1.03378 -1.03165 -0.60932 -0.59989 -0.57122 -0.56838 -0.55950 -0.55632 -0.53624 -0.51192 -0.50832 -0.45638 -0.44729 -0.43521 -0.42339 -0.41658 -0.41042 -0.40829 -0.39704 -0.39261 -0.37938 -0.37017 -0.35817 -0.35112 -0.34278 -0.34162 -0.01646 0.00095 0.01695 0.04151 0.04158 0.08107 0.08292 0.08558 0.11042 0.12069 0.12380 0.13943 0.14498 0.15633 0.15698 0.15834 0.17264 0.17618 0.17851 0.17872 0.18956 0.20174 0.21192 0.22021 0.22738 0.23039 0.24278 0.24805 0.25905 0.26058 0.27302 0.28155 0.28447 0.28780 0.30803 0.31436 0.32541 0.33833 0.34391 0.34986 0.35392 0.35662 0.37184 0.38780 0.39518 0.41976 0.45669 0.46983 0.47921 0.48138 0.49046 0.50294 0.50450 0.52579 0.54125 0.54558 0.56523 0.56849 0.58123 0.59683 0.60929 0.62906 0.67323 0.74562 0.90801 0.91736 0.93286 0.93950 0.94981 0.95070 0.96748 0.99083 0.99415 1.00076 1.02682 1.05404 1.05921 1.06779 1.07608 1.08607 1.15476 1.21872 1.22109 1.22494 1.23633 1.25012 1.27018 1.29743 1.30985 1.31902 1.34445 1.35121 1.37103 1.37942 1.38108 1.39730 1.40166 1.41785 1.42975 1.43894 1.46393 1.46967 1.49068 1.51540 1.52703 1.55697 1.57053 1.58890 1.60559 1.64428 1.67549 1.70557 1.71083 1.73698 1.76948 1.78190 1.86127 1.91090 1.95536 1.98397 1.99695 1.99814 2.02361 2.02483 2.10011 2.18170 2.18981 2.23763 2.27391 2.28615 2.31056 2.31651 2.35844 2.40538 2.49102 2.53770 2.55813 2.56121 2.64772 2.66228 2.68830 2.69638 2.80685 2.81317 3.07486 3.07621 3.09898 3.10042 3.10743 3.16366 3.17303 3.20683 3.23036 3.23937 3.27292 3.28235 3.30105 3.30327 3.42717 3.61947 3.64484 3.68159 3.71223 3.75858 3.77016 3.79380 3.80717 3.81505 3.82749 3.82929 3.85837 3.86117 3.87298 3.87810 3.89303 3.91401 3.96096 3.97298 4.07990 4.24833 4.26841 4.37876 4.63337 4.65175 4.95819 4.96429 4.98651 4.99199 5.04818 5.32290 5.35242 5.36227 5.36856 5.47833 5.59548 5.60225 5.62796 5.63010 5.74471 6.29801 6.32905 6.34132 6.42294 6.42523 6.44879 6.48231 6.57505 6.65479 14.53058 49.84345 49.85863 49.86996 49.89185 49.93787 66.81835 66.82714 66.85136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.512193 -0.684464 0.284348 -0.560739 0.262398 0.412176 0.290766 -0.781526 0.511700 -0.684206 0.412200 0.284283 -0.559425 0.290389 0.261997 0.786873 -0.345819 -0.347739 -0.345404 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.012060 -0.007575 0.242367 0.012276 -0.007039 0.786873 -0.345819 -0.347739 -0.345404 -0.00000 -7.37741054e-03 9.64651535e-01 3.00727749e-01 6.36006536e+01 1.05579403e-02 5.72801513e+01 -1.10599443e-02 -2.32384283e+00 5.06899581e+01 -3.5516 -0.0009 -0.0008 -0.0004 1.6997 4.2656 28.1949 29.1586 45.1363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1945 29.1572 45.1325 73.7062 84.1639 104.3862 150.1400 181.1903 222.8461 227.1430 237.3949 241.2110 271.0413 273.4311 298.3314 302.9801 344.5297 363.7174 392.6365 393.5046 487.9236 488.2559 506.4326 542.1324 547.0608 614.3004 626.0844 731.1575 864.8080 917.5939 933.7114 934.2669 1073.1118 1088.5606 1170.5986 1359.9681 1641.3036 1643.6881 1650.3782 1660.4472 1731.7879 2882.4740 2962.3006 3370.2689 3375.1369 3697.4458 3702.2050 3872.6196 3873.8755 3878.0018 3878.2766 5.0779 4.5264 6.2929 6.6161 7.1995 7.2807 4.9769 6.0869 1.4686 1.2706 5.1642 2.7697 5.1880 4.4862 1.1167 1.3138 1.7914 1.1614 1.9252 5.7499 2.8903 3.2853 9.5281 1.3714 1.3679 1.1593 1.1074 10.9082 1.0892 10.3050 1.0739 1.0800 3.2300 3.9182 1.3961 1.2272 1.0817 1.0831 1.0771 1.0721 1.0630 1.1104 1.0491 1.0645 1.0639 1.0558 1.0553 1.0716 1.0718 1.0670 1.0671 0.0024 0.0023 0.0076 0.0212 0.0300 0.0467 0.0661 0.1177 0.0430 0.0386 0.1715 0.0949 0.2246 0.1976 0.0586 0.0711 0.1253 0.0905 0.1749 0.5246 0.4054 0.4614 1.4398 0.2375 0.2412 0.2578 0.2558 3.4358 0.4800 5.1121 0.5516 0.5554 2.1915 2.7356 1.1272 1.3373 1.7168 1.7240 1.7285 1.7416 1.8783 5.4360 5.4242 7.1242 7.1406 8.5039 8.5223 9.4685 9.4765 9.4542 9.4564 0.2979 2.0890 11.7240 3.4118 2.0612 0.2953 11.5619 25.2839 74.5463 48.3451 20.3229 32.9396 6.5285 42.1647 9.5129 201.9422 55.9638 108.1432 43.9645 112.1058 10.6441 16.8578 15.1862 47.7937 116.8343 260.6190 222.5436 3.1774 60.1537 377.6768 76.9531 177.4452 176.1809 288.1271 379.5605 113.6525 107.3707 29.8785 72.4506 21.8624 57.6584 3075.2245 597.7285 74.4835 1579.1260 345.2026 207.5218 28.2840 191.4004 21.4756 120.6455 0.01 0.01 -0.06 0.00 -0.01 -0.08 0.07 -0.11 -0.08 0.19 -0.03 0.20 0.42 0.02 0.16 -0.07 -0.01 0.04 0.09 -0.03 0.10 -0.00 0.01 -0.10 0.01 0.01 -0.11 0.04 -0.01 0.04 0.09 -0.02 0.09 -0.03 -0.04 0.08 -0.25 -0.01 0.28 -0.11 -0.02 0.15 -0.58 0.10 0.23 0.00 0.02 -0.10 0.01 0.02 -0.09 0.01 0.02 -0.09 0.00 0.01 -0.08 0.03 0.01 0.12 0.09 0.01 -0.25 0.08 -0.15 -0.37 -0.15 -0.04 -0.21 -0.40 -0.20 -0.20 0.05 0.03 -0.14 -0.06 -0.01 -0.15 -0.01 -0.00 0.02 0.03 -0.01 -0.09 0.08 -0.00 0.26 0.01 -0.03 0.11 0.11 0.18 0.37 -0.06 0.05 0.11 -0.02 0.02 0.10 -0.20 0.18 0.11 0.01 -0.00 0.02 0.02 0.02 0.01 0.03 -0.00 0.02 0.02 -0.02 0.03 -0.03 -0.03 -0.02 -0.04 0.01 0.10 -0.01 0.07 0.18 -0.14 0.06 -0.04 -0.53 0.02 0.04 -0.06 -0.03 0.05 0.01 0.02 0.14 -0.00 -0.00 0.00 -0.03 0.03 0.02 -0.04 -0.00 -0.10 -0.06 0.03 -0.06 -0.01 -0.07 -0.18 -0.14 -0.06 0.03 0.02 -0.02 -0.15 -0.52 -0.02 -0.05 0.08 -0.00 0.00 -0.02 0.02 -0.22 0.36 -0.00 0.00 -0.02 -0.02 0.22 -0.03 0.10 0.01 0.21 -0.15 -0.11 0.24 -0.31 -0.20 -0.06 -0.20 0.04 -0.07 -0.15 0.06 0.11 -0.19 -0.06 0.02 -0.15 0.07 -0.00 0.15 0.02 0.03 0.10 0.01 -0.21 -0.15 -0.11 -0.12 -0.19 -0.06 -0.24 -0.31 -0.20 0.06 -0.20 0.04 -0.02 -0.15 0.07 0.07 -0.15 0.06 0.00 0.15 0.03 -0.00 0.14 0.03 0.00 0.17 0.03 0.00 0.14 0.03 0.03 -0.02 -0.21 -0.14 -0.08 0.16 -0.04 0.13 0.42 -0.04 -0.07 -0.03 -0.10 -0.12 -0.03 -0.13 -0.09 0.11 -0.02 -0.06 -0.03 -0.00 0.00 -0.33 -0.03 -0.02 -0.21 0.14 -0.08 0.16 0.13 -0.09 0.11 0.04 0.13 0.42 0.04 -0.07 -0.03 0.02 -0.06 -0.03 0.10 -0.12 -0.03 0.00 0.06 -0.06 -0.01 -0.06 0.05 0.00 0.37 -0.03 0.01 -0.06 0.05 0.20 -0.01 -0.04 0.14 0.22 0.05 0.12 0.27 0.07 -0.12 -0.11 0.07 -0.23 -0.14 0.08 0.15 0.20 -0.01 -0.06 -0.11 0.11 0.23 0.00 -0.00 0.20 0.01 0.04 0.14 -0.22 -0.05 0.15 -0.20 0.01 0.12 -0.27 -0.06 -0.12 0.11 -0.07 -0.06 0.10 -0.12 -0.24 0.14 -0.09 0.00 0.00 0.00 -0.10 -0.23 0.02 -0.04 0.00 0.00 -0.10 0.23 -0.01 0.01 -0.04 -0.04 0.01 -0.04 0.01 0.02 -0.06 -0.00 -0.25 0.09 0.19 -0.40 0.09 0.23 0.04 0.02 0.09 -0.22 0.02 0.27 0.00 -0.02 -0.08 -0.01 -0.04 -0.04 -0.01 -0.04 0.01 -0.04 0.02 0.09 -0.02 -0.06 -0.00 0.25 0.09 0.19 0.22 0.02 0.28 0.41 0.09 0.23 -0.00 -0.04 -0.10 0.03 0.01 -0.08 0.00 -0.06 -0.10 -0.03 0.01 -0.08 -0.02 0.03 -0.01 -0.02 -0.04 0.00 -0.04 -0.04 -0.02 0.22 -0.09 -0.17 0.36 -0.14 -0.23 0.02 0.02 0.06 0.21 0.03 -0.29 -0.03 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.04 -0.00 0.03 -0.02 -0.06 -0.04 0.04 0.02 0.22 0.09 0.17 0.20 -0.03 0.29 0.37 0.14 0.23 -0.07 0.00 0.00 -0.20 -0.11 -0.11 0.07 0.00 0.00 -0.20 0.11 0.11 -0.01 -0.00 0.03 -0.09 -0.04 -0.01 -0.08 -0.29 -0.20 0.05 0.02 -0.01 -0.45 -0.10 0.07 -0.15 -0.05 0.09 0.21 -0.03 0.18 0.00 0.01 0.01 0.01 0.00 0.03 0.08 -0.04 -0.01 0.14 -0.04 0.08 0.08 -0.26 -0.18 -0.06 0.02 -0.02 -0.25 -0.03 0.21 0.50 -0.12 0.08 0.00 0.04 0.00 0.01 0.04 0.00 0.00 -0.02 -0.00 -0.01 0.04 0.01 0.03 -0.01 -0.04 -0.02 0.00 0.01 -0.01 -0.25 -0.18 -0.06 -0.02 0.02 0.52 0.14 -0.08 -0.10 -0.01 0.10 -0.24 0.04 -0.21 0.03 -0.00 -0.00 0.02 0.01 0.04 -0.03 0.00 -0.00 -0.12 0.02 -0.11 -0.02 0.28 0.20 -0.06 0.01 -0.02 -0.23 -0.04 0.19 0.46 -0.13 0.08 0.02 -0.00 -0.00 0.01 -0.03 -0.00 0.06 0.00 0.00 0.01 0.03 0.00 0.13 -0.01 -0.03 -0.12 -0.24 -0.02 -0.16 0.01 0.13 -0.03 -0.13 0.05 -0.31 -0.34 0.05 -0.03 -0.25 -0.12 0.12 -0.02 0.09 0.10 -0.00 -0.00 0.13 0.01 0.03 -0.12 0.25 0.03 -0.03 0.26 0.13 -0.17 -0.01 -0.13 -0.03 0.13 -0.05 0.11 0.01 -0.09 -0.29 0.32 -0.05 0.07 -0.00 -0.00 0.05 -0.14 0.07 0.06 0.00 -0.00 0.05 0.14 -0.07 0.02 0.01 -0.03 0.11 0.17 0.03 0.16 -0.02 -0.07 0.03 -0.07 0.01 -0.47 -0.24 0.08 0.02 0.16 0.11 0.21 -0.07 0.19 -0.00 -0.00 -0.05 -0.03 0.01 -0.03 -0.11 0.17 0.03 -0.01 0.16 0.11 -0.16 -0.03 -0.07 -0.03 -0.07 0.01 -0.22 -0.07 0.19 0.47 -0.23 0.09 -0.00 -0.05 -0.02 -0.02 -0.07 -0.01 -0.00 0.03 -0.03 0.02 -0.08 -0.01 0.05 0.09 0.05 0.19 -0.14 0.09 0.27 0.03 0.30 -0.07 -0.18 0.04 0.20 -0.17 -0.02 0.16 -0.19 0.04 -0.18 -0.14 -0.09 -0.02 0.00 -0.00 0.05 -0.09 -0.05 0.17 0.12 -0.08 0.14 0.16 -0.05 0.25 -0.02 -0.27 -0.08 0.20 -0.05 -0.21 0.15 0.11 0.21 0.21 0.03 -0.08 -0.00 -0.00 -0.05 0.14 -0.08 -0.06 0.00 -0.00 -0.05 -0.15 0.08 -0.01 -0.02 0.01 0.18 -0.14 0.08 0.23 0.01 0.24 0.10 0.20 -0.06 -0.23 0.28 0.05 0.15 -0.21 -0.01 0.21 0.08 0.15 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.20 -0.15 0.09 -0.16 -0.23 0.00 -0.25 -0.00 0.26 -0.09 0.18 -0.06 -0.20 0.06 0.14 0.20 0.27 0.05 0.00 -0.02 -0.03 -0.01 -0.06 -0.01 0.00 0.03 -0.03 0.02 -0.05 -0.02 -0.00 -0.01 0.08 -0.01 0.00 -0.03 0.01 0.44 0.32 -0.02 0.03 0.00 0.20 -0.15 -0.12 0.08 0.00 -0.18 -0.18 0.11 -0.22 -0.02 -0.00 -0.00 -0.00 0.01 -0.08 -0.01 -0.00 0.03 0.08 -0.00 0.17 0.01 -0.42 -0.31 -0.02 -0.04 -0.00 -0.18 -0.12 0.23 0.20 0.16 0.12 0.01 0.00 0.00 0.01 -0.01 0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.11 -0.01 -0.00 -0.04 0.02 0.43 0.33 0.01 -0.04 -0.00 -0.16 0.16 0.11 0.08 -0.01 -0.18 0.17 -0.10 0.21 0.00 -0.01 -0.04 -0.00 0.02 -0.10 0.01 -0.00 -0.04 -0.08 -0.01 -0.18 -0.02 0.45 0.34 -0.01 -0.04 -0.00 -0.16 -0.09 0.19 0.15 0.15 0.10 -0.00 0.00 0.01 0.02 0.04 0.03 -0.00 -0.07 0.00 -0.02 0.04 0.03 -0.01 -0.00 0.17 -0.03 0.00 0.01 -0.26 0.09 -0.14 -0.02 -0.03 -0.01 -0.00 0.41 0.14 0.09 -0.03 -0.24 0.11 -0.18 0.24 0.00 0.03 0.13 0.01 -0.00 0.17 0.03 0.00 0.01 -0.09 -0.03 -0.24 0.26 0.09 -0.14 0.02 -0.03 -0.00 -0.10 -0.18 0.23 -0.00 0.41 0.14 0.00 0.01 -0.03 -0.05 -0.05 -0.06 -0.00 0.10 -0.01 0.05 -0.05 -0.06 0.04 -0.00 0.12 -0.02 -0.01 -0.05 0.22 0.12 0.28 -0.01 -0.02 -0.03 0.12 0.46 0.11 -0.08 0.06 0.18 0.10 -0.14 0.18 0.01 -0.00 -0.00 0.04 0.00 -0.12 -0.02 0.02 0.05 -0.07 -0.06 -0.18 0.21 -0.13 -0.29 -0.01 0.02 0.02 0.10 0.14 -0.18 0.12 -0.46 -0.10 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.04 0.02 -0.03 -0.03 -0.07 0.16 0.27 0.34 0.01 0.02 0.04 -0.18 -0.41 -0.06 -0.02 0.06 0.11 -0.05 0.13 -0.11 -0.01 0.02 0.13 0.01 0.04 0.01 0.03 -0.03 -0.07 0.01 0.06 0.10 -0.14 0.27 0.33 -0.01 0.02 0.04 0.05 0.14 -0.12 0.19 -0.43 -0.06 -0.00 0.01 0.02 -0.06 -0.04 -0.06 0.00 0.06 0.03 0.06 -0.03 -0.06 0.41 0.06 -0.07 -0.11 -0.01 -0.04 -0.28 0.15 -0.08 0.00 0.03 -0.01 0.07 -0.06 -0.06 0.05 0.06 -0.11 0.04 0.15 -0.08 0.35 0.00 0.01 0.42 -0.05 0.07 -0.10 0.01 0.03 0.05 -0.05 0.12 -0.30 -0.12 0.12 0.00 -0.03 0.02 0.05 -0.14 0.07 0.09 0.01 0.05 0.06 0.00 0.00 0.02 0.07 -0.19 -0.23 0.00 0.00 0.03 -0.07 0.18 -0.19 -0.21 0.19 0.02 0.01 0.01 0.10 -0.04 0.05 0.00 -0.01 0.02 0.01 -0.28 -0.08 -0.07 -0.07 -0.03 0.23 0.39 -0.10 -0.12 -0.06 0.07 -0.18 0.03 0.01 0.01 -0.02 -0.01 -0.35 0.22 -0.00 0.35 0.25 -0.13 -0.02 0.01 -0.01 0.10 -0.15 0.02 0.04 0.05 0.02 0.11 -0.04 -0.05 0.16 -0.06 -0.06 -0.11 0.06 -0.07 -0.02 0.08 0.11 -0.13 0.05 -0.10 -0.00 0.02 0.01 0.35 -0.27 0.12 -0.02 -0.00 0.00 0.04 0.06 0.01 -0.36 -0.22 0.01 0.02 0.01 0.02 -0.09 0.10 -0.11 -0.14 0.23 -0.22 0.03 0.00 -0.00 0.07 -0.01 0.04 -0.02 -0.06 -0.01 0.01 0.01 -0.02 0.23 -0.38 0.11 -0.00 0.30 0.08 0.08 0.06 0.09 -0.09 -0.07 -0.10 -0.08 -0.10 0.11 0.19 0.04 0.03 -0.05 0.38 0.10 -0.05 -0.01 -0.04 0.12 -0.00 0.12 -0.01 -0.01 0.00 0.06 -0.05 -0.03 -0.17 -0.07 0.02 -0.05 -0.00 -0.04 -0.00 0.44 0.09 0.05 0.38 0.10 0.05 -0.01 -0.04 0.17 -0.07 0.02 -0.12 -0.00 0.12 0.01 -0.01 0.00 0.06 -0.01 -0.04 -0.06 -0.05 -0.03 -0.00 0.19 -0.18 0.02 -0.17 0.20 -0.00 -0.13 -0.33 -0.02 -0.17 0.20 0.15 0.01 0.18 -0.03 0.03 -0.01 0.32 -0.18 0.17 0.01 0.01 0.02 -0.07 -0.24 -0.04 -0.30 -0.10 0.12 0.10 0.21 -0.07 0.08 0.01 -0.01 0.15 -0.01 -0.16 -0.03 -0.03 0.02 -0.35 0.12 -0.14 0.39 0.20 -0.20 0.01 -0.01 -0.02 0.08 -0.17 0.06 -0.07 0.21 0.04 -0.04 0.00 0.00 -0.04 0.04 0.04 0.03 -0.00 0.00 -0.03 -0.04 -0.04 0.00 0.03 -0.08 -0.02 0.03 -0.02 0.41 -0.18 0.23 -0.00 -0.00 -0.02 0.02 0.17 0.04 -0.36 -0.15 0.09 -0.13 -0.23 0.05 0.01 -0.05 0.08 0.02 0.03 -0.11 0.01 0.03 -0.01 0.30 -0.13 0.08 -0.35 -0.15 0.20 0.00 -0.00 -0.02 0.15 -0.27 0.06 -0.03 0.21 0.04 -0.00 -0.03 -0.02 0.05 0.01 -0.00 0.00 0.04 -0.02 -0.06 0.00 -0.01 -0.01 -0.00 -0.07 0.02 0.01 0.01 -0.11 0.08 -0.05 -0.04 -0.03 -0.01 0.14 0.17 0.01 0.02 -0.09 -0.20 0.45 0.42 0.06 0.01 -0.00 0.00 -0.01 0.00 0.07 0.02 -0.01 -0.01 0.02 0.09 0.21 -0.12 -0.08 0.06 -0.04 0.02 0.01 0.43 -0.41 -0.05 0.14 -0.17 -0.01 -0.00 0.00 -0.00 -0.02 0.02 0.03 0.03 0.00 -0.00 -0.02 -0.02 -0.03 0.01 -0.00 0.05 0.01 0.00 0.01 -0.15 0.09 -0.07 0.04 0.03 0.01 -0.15 -0.18 -0.01 0.03 -0.09 -0.23 -0.42 -0.39 -0.06 -0.00 0.02 -0.02 -0.01 -0.00 0.05 -0.01 0.00 0.01 -0.03 -0.09 -0.22 0.14 0.09 -0.07 -0.04 0.03 0.01 0.43 -0.41 -0.06 0.16 -0.19 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.33 0.05 -0.02 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.03 0.00 -0.01 -0.00 0.01 0.20 0.20 0.01 -0.00 0.40 -0.07 -0.01 0.33 0.05 0.02 -0.02 -0.01 0.01 -0.00 0.01 0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.20 0.20 0.01 -0.03 0.03 0.00 0.00 -0.24 0.06 0.30 -0.10 -0.15 0.00 0.00 0.35 -0.30 -0.10 -0.15 -0.28 -0.28 -0.48 0.00 0.00 -0.02 0.12 0.01 0.10 0.01 -0.00 -0.01 -0.01 0.04 0.01 -0.15 -0.15 -0.13 -0.07 -0.10 0.01 0.05 0.00 -0.00 -0.28 0.28 0.48 0.00 -0.00 0.02 -0.15 0.15 0.13 0.12 -0.01 -0.10 0.01 0.00 0.01 -0.07 0.10 -0.01 -0.01 -0.03 -0.01 0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.16 -0.14 -0.13 0.03 0.02 0.01 -0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.09 0.06 0.08 -0.04 -0.08 0.01 0.00 -0.18 0.01 0.16 -0.14 -0.13 -0.03 0.02 0.01 -0.09 0.06 0.08 0.02 0.04 -0.02 0.00 -0.00 0.00 0.04 -0.08 0.01 0.01 -0.01 0.00 -0.00 0.80 -0.18 0.13 -0.12 -0.06 0.00 -0.08 0.19 -0.13 -0.12 -0.06 0.09 -0.04 0.29 0.00 0.01 0.02 -0.02 -0.03 -0.04 0.02 -0.01 -0.02 -0.00 0.17 0.04 -0.12 -0.23 -0.32 -0.13 -0.24 0.05 0.00 0.01 -0.00 0.09 -0.01 -0.22 0.00 -0.02 -0.03 -0.22 0.40 0.56 -0.02 0.04 0.05 0.01 0.00 0.01 -0.07 0.13 -0.03 0.00 -0.10 -0.02 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.03 -0.09 0.07 -0.01 -0.03 -0.03 0.00 0.04 0.04 0.01 -0.00 -0.01 -0.01 0.10 0.02 0.24 0.42 0.57 -0.10 -0.17 0.03 -0.00 0.02 -0.01 -0.02 -0.10 0.20 0.00 -0.01 -0.01 -0.15 0.25 0.34 0.01 0.02 0.02 -0.02 -0.00 -0.02 0.15 -0.27 0.05 0.01 0.17 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.08 0.17 -0.51 -0.00 -0.02 0.01 -0.10 -0.01 -0.08 0.00 -0.00 -0.00 -0.01 0.09 0.03 0.16 0.15 0.15 -0.04 -0.05 -0.01 0.00 -0.00 0.03 0.08 0.17 -0.52 0.00 -0.02 0.01 -0.15 0.15 0.15 0.10 -0.01 -0.08 -0.00 -0.00 -0.00 0.04 -0.05 -0.01 0.01 0.09 0.03 0.00 0.07 0.40 0.05 -0.03 -0.05 -0.00 0.01 -0.14 -0.05 -0.03 -0.05 -0.07 -0.37 0.44 0.00 -0.01 0.02 -0.10 -0.02 -0.09 -0.00 0.00 0.00 -0.02 0.02 0.01 0.07 0.03 0.01 -0.07 -0.09 -0.01 0.01 0.00 -0.00 -0.07 0.37 -0.43 0.00 0.01 -0.02 0.07 -0.04 -0.01 -0.10 0.02 0.09 -0.00 -0.00 -0.00 -0.07 0.09 0.01 -0.02 -0.02 -0.01 0.47 -0.00 -0.00 -0.12 0.05 0.05 -0.02 -0.00 0.00 -0.12 -0.05 -0.05 0.12 -0.19 0.62 -0.00 0.01 -0.02 0.13 -0.01 0.09 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.11 -0.07 -0.05 0.03 0.04 -0.01 -0.00 -0.00 -0.06 -0.12 -0.19 0.62 0.00 0.01 -0.02 0.11 -0.07 -0.05 -0.13 -0.01 0.09 0.00 -0.00 0.00 -0.03 0.04 -0.01 -0.01 0.03 0.01 0.00 0.05 0.15 0.02 -0.01 -0.02 -0.00 -0.00 -0.04 -0.02 -0.01 -0.02 0.17 0.58 -0.30 -0.01 0.01 -0.00 0.10 -0.03 0.06 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.06 -0.07 -0.13 -0.04 -0.04 -0.01 -0.05 -0.00 0.00 0.17 -0.57 0.30 -0.01 -0.01 0.00 -0.06 0.07 0.13 0.10 0.03 -0.06 0.00 0.00 0.00 -0.04 0.04 0.01 -0.01 -0.02 -0.01 0.13 0.00 -0.00 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 -0.02 0.00 0.00 0.10 -0.10 0.03 -0.03 0.03 -0.02 0.30 -0.30 -0.18 0.14 0.05 -0.10 0.20 -0.25 0.41 0.00 -0.00 -0.00 -0.02 0.02 -0.00 -0.02 -0.00 -0.00 0.20 -0.07 0.14 0.15 0.13 -0.04 -0.03 -0.03 0.01 0.17 0.21 -0.35 0.26 0.26 0.15 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.14 -0.04 -0.04 0.01 0.01 0.26 -0.23 0.08 0.02 -0.02 0.01 -0.16 0.14 0.09 0.34 0.12 -0.26 -0.11 0.12 -0.21 0.00 0.02 0.00 0.09 -0.14 -0.04 0.03 0.01 0.01 -0.31 0.11 -0.23 -0.23 -0.21 0.07 -0.02 -0.02 0.01 0.15 0.17 -0.28 0.21 0.19 0.12 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 -0.14 -0.03 -0.02 0.00 0.01 0.17 -0.15 0.05 -0.02 0.03 -0.01 0.23 -0.26 -0.15 0.23 0.09 -0.16 0.15 -0.20 0.32 -0.00 0.02 0.00 0.10 -0.14 -0.03 0.02 0.00 0.01 -0.23 0.10 -0.17 -0.18 -0.15 0.06 0.02 0.03 -0.01 -0.16 -0.21 0.34 -0.24 -0.27 -0.15 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.05 0.01 -0.04 0.00 0.01 0.28 -0.25 0.09 0.01 -0.02 0.00 -0.11 0.14 0.08 0.41 0.17 -0.26 -0.06 0.11 -0.16 0.01 0.00 0.00 -0.04 0.05 -0.01 -0.04 -0.00 -0.01 0.41 -0.17 0.26 0.28 0.25 -0.08 0.01 0.02 -0.00 -0.06 -0.11 0.16 -0.11 -0.14 -0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.40 0.51 0.11 -0.01 -0.01 0.00 0.09 -0.09 0.02 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.18 0.09 -0.06 -0.00 -0.03 0.03 0.00 -0.05 -0.01 -0.40 0.51 0.11 0.01 -0.01 0.00 -0.18 0.10 -0.06 -0.09 -0.09 0.02 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.57 -0.34 -0.21 -0.00 0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.07 0.03 -0.01 0.01 0.01 -0.08 0.00 0.00 0.57 0.34 0.21 -0.00 -0.01 0.00 0.07 0.07 -0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.56 0.36 0.20 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.06 0.03 0.01 -0.02 -0.01 -0.00 -0.04 -0.03 0.57 0.36 0.20 0.00 0.00 -0.00 -0.06 -0.06 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 -0.04 -0.02 0.03 -0.04 0.02 -0.03 -0.04 0.04 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.39 0.59 -0.28 0.03 -0.03 -0.03 -0.01 -0.00 -0.00 0.09 0.05 0.03 0.02 0.03 -0.01 -0.32 -0.48 0.23 -0.02 0.03 -0.03 -0.00 -0.00 -0.00 0.03 0.04 0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 0.05 0.03 0.02 -0.03 0.01 -0.03 -0.03 0.04 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.31 0.48 -0.23 -0.03 0.04 0.03 0.00 -0.01 -0.00 0.07 0.04 0.02 -0.03 -0.04 0.01 0.39 0.59 -0.28 0.03 -0.04 0.04 -0.00 -0.00 -0.00 0.03 0.03 0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.03 -0.03 -0.02 -0.03 0.04 -0.17 -0.02 0.04 -0.02 -0.41 0.38 0.46 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.02 -0.01 0.01 -0.01 0.02 0.02 0.02 -0.37 -0.34 -0.41 -0.02 -0.04 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.02 0.04 -0.16 0.03 -0.05 0.02 -0.37 0.33 0.41 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.02 -0.01 0.01 -0.01 -0.03 -0.03 -0.02 0.41 0.37 0.46 0.03 0.04 -0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.05 0.00 -0.00 0.03 -0.09 0.13 -0.40 0.00 0.00 -0.00 0.06 -0.06 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 -0.06 0.12 0.12 0.11 -0.20 -0.26 0.81 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.04 -0.00 0.01 -0.06 0.19 -0.26 0.80 0.00 0.00 -0.00 -0.13 0.12 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.07 0.00 0.00 -0.03 0.06 0.06 0.06 -0.10 -0.12 0.39 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.40 0.33 -0.43 0.00 -0.00 0.00 -0.02 0.02 -0.07 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.03 -0.03 -0.04 -0.04 0.01 0.43 -0.36 0.46 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 -0.43 -0.36 0.46 0.00 -0.00 0.01 -0.02 0.03 -0.09 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.02 -0.03 -0.04 -0.03 0.01 0.39 -0.33 0.42 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.02 0.02 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 158.05734 1135.48241 2470.70482 2953.54181 1.0 6.0E-5 -5.0E-5 -6.0E-5 0.99845 -0.05574 5.0E-5 0.05574 0.99845 asymmetric 1 0.07628 0.03506 0.02933 1.58940 0.73046 0.61104 364687.7 40.57 41.95 64.94 106.05 121.09 150.19 216.02 260.69 320.63 326.81 341.56 347.05 389.97 393.41 429.23 435.92 495.70 523.31 564.92 566.17 702.01 702.49 728.64 780.01 787.10 883.84 900.80 1051.97 1244.27 1320.21 1343.40 1344.20 1543.97 1566.20 1684.23 1956.69 2361.47 2364.90 2374.53 2389.01 2491.66 4147.24 4262.09 4849.07 4856.07 5319.80 5326.65 5571.84 5573.64 5579.58 5579.97 0.138902 0.154770 0.155714 0.095203 -706.932145 -706.916278 -706.915334 -706.975844 97.119 53.540 127.356 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.495 95.342 47.579 55.778 1 0.593 1.984 5.953 2 0.593 1.984 5.886 3 0.595 1.979 5.020 4 0.599 1.966 4.052 5 0.601 1.960 3.791 6 0.605 1.946 3.371 7 0.618 1.903 2.670 8 0.630 1.865 2.316 9 0.649 1.806 1.936 10 0.651 1.800 1.901 11 0.656 1.783 1.822 12 0.658 1.777 1.794 13 0.675 1.727 1.590 14 0.676 1.722 1.574 15 0.691 1.677 1.426 16 0.694 1.668 1.400 17 0.723 1.586 1.191 18 0.737 1.547 1.106 19 0.760 1.486 0.990 20 0.761 1.484 0.987 21 0.844 1.277 0.689 22 0.844 1.276 0.688 23 0.862 1.236 0.642 24 0.897 1.157 0.561 25 0.902 1.146 0.550 26 0.974 1.002 0.426 0.162069e-43 -43.790300 -100.830891 0.125955e+21 20.100217 46.282459 0.201376e-57 -57.695993 -132.849934 1 0.734417e+01 0.865943 1.993907 2 0.710128e+01 0.851337 1.960275 3 0.458241e+01 0.661094 1.522225 4 0.279673e+01 0.446651 1.028451 5 0.244531e+01 0.388335 0.894173 6 0.196434e+01 0.293216 0.675155 7 0.135048e+01 0.130487 0.300458 8 0.110805e+01 0.044559 0.102601 9 0.886559e+00 -0.052292 -0.120407 10 0.868189e+00 -0.061386 -0.141346 11 0.826944e+00 -0.082524 -0.190019 12 0.812451e+00 -0.090203 -0.207699 13 0.712654e+00 -0.147122 -0.338760 14 0.705558e+00 -0.151467 -0.348766 15 0.638065e+00 -0.195135 -0.449316 16 0.626630e+00 -0.202989 -0.467399 17 0.537402e+00 -0.269701 -0.621010 18 0.502685e+00 -0.298704 -0.687792 19 0.456380e+00 -0.340673 -0.784430 20 0.455088e+00 -0.341904 -0.787264 21 0.340434e+00 -0.467967 -1.077533 22 0.340104e+00 -0.468388 -1.078503 23 0.322673e+00 -0.491237 -1.131116 24 0.291654e+00 -0.535132 -1.232188 25 0.287673e+00 -0.541101 -1.245931 26 0.239491e+00 -0.620711 -1.429240 0.156503e+07 6.194523 14.263416 1 0.786117e+01 0.895487 2.061936 2 0.761886e+01 0.881890 2.030627 3 0.510961e+01 0.708387 1.631122 4 0.334107e+01 0.523886 1.206292 5 0.299591e+01 0.476528 1.097247 6 0.252697e+01 0.402601 0.927023 7 0.194006e+01 0.287816 0.662721 8 0.171564e+01 0.234425 0.539784 9 0.151783e+01 0.181224 0.417285 10 0.150187e+01 0.176633 0.406714 11 0.146635e+01 0.166238 0.382778 12 0.145398e+01 0.162558 0.374304 13 0.137056e+01 0.136898 0.315220 14 0.136476e+01 0.135057 0.310980 15 0.131063e+01 0.117481 0.270510 16 0.130166e+01 0.114499 0.263643 17 0.123403e+01 0.091326 0.210285 18 0.120901e+01 0.082429 0.189800 19 0.117697e+01 0.070764 0.162940 20 0.117610e+01 0.070443 0.162200 21 0.110489e+01 0.043320 0.099748 22 0.110471e+01 0.043247 0.099580 23 0.109508e+01 0.039445 0.090826 24 0.107885e+01 0.032959 0.075891 25 0.107685e+01 0.032155 0.074040 26 0.105440e+01 0.023004 0.052969 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.103043e+07 6.013018 13.845485 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0188 2.4519 0.7644 2.5684 -50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883 0.7646 -0.0530 -0.7117 0.0386 -0.0742 -9.8883 -0.3376 4.7082 16.2181 -0.0783 27.1971 -2.4638 -0.1201 -3.1127 -10.3580 0.1014 -1505.1911 -491.0557 -195.3168 0.6442 -1.5862 0.0239 -47.3798 -0.1475 -16.5630 -233.5456 -206.3610 -119.3843 -61.3104 -0.1430 0.1947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0710473 9.219E-10 8.474E-6 0.1389022 0.1547696 -706.9162778 -706.9153336 -706.9758443 0.568072,-1.4770575,0.9089855,-0.0047884,-0.062362,-7.2584313 C01 [X(B1F3H10O5)] -0.0058294 0.98947 0.2048396 1.1221689 -0.4149857 -0.147641 -0.4404593 0.4405548 0.0571837 -0.2005831 0.0764135 0.3133143 -0.8428702 -0.0531243 -0.1979555 -0.1165241 -0.9077909 0.0729721 -0.2252255 0.0558705 -0.5908733 0.222262 -0.0128391 0.0465577 0.0356911 0.3409456 0.0063052 0.0183429 0.0249884 0.2827227 -0.6863381 -0.145665 0.1624462 -0.1586904 -0.7587708 0.038415 0.1814945 0.0401417 -0.5682838 0.3271471 0.0488981 -0.0844723 0.047542 0.2751521 0.0421894 -0.0504262 0.0115829 0.2673354 0.3240954 -0.1629929 0.1141523 -0.1759833 0.7629582 -0.220614 0.1426157 -0.2224745 0.3926353 0.5018881 0.0225985 -0.1161713 0.0029467 0.3036574 0.0464652 -0.179579 0.062347 0.359244 -1.3396864 0.0009846 0.0029988 0.000868 -1.112767 0.0923129 0.0030058 0.0966873 -0.5385425 1.1254777 0.414155 0.141653 0.4395027 0.4390511 0.0536353 0.1945213 0.0728117 0.310787 -0.8399404 0.0532904 0.1999226 0.1166835 -0.9075899 0.0712155 0.2273641 0.0546234 -0.5936139 0.3234163 0.162763 -0.114219 0.1760275 0.7617762 -0.2210213 -0.1427157 -0.2228088 0.3940389 0.2217555 0.0132736 -0.0460633 -0.0353312 0.3410579 0.0066231 -0.0178482 0.0249486 0.2832122 -0.6849458 0.1456637 -0.1618579 0.1594987 -0.760598 0.039604 -0.1813924 0.0411589 -0.5671093 0.5017967 -0.0229542 0.1145057 -0.0036814 0.304222 0.0456203 0.17807 0.0615949 0.3572908 0.3267688 -0.0488091 0.0852404 -0.0478864 0.2760049 0.0411778 0.0510981 0.0109584 0.2674783 2.0331442 -0.0004765 -0.0012227 -0.0000975 1.8958123 -0.0169065 -0.0006825 -0.0618053 1.6756797 -1.0348399 0.1914061 0.0905685 0.2233104 -0.6002355 -0.0996558 0.0916803 -0.1062862 -0.5394666 -0.5626563 0.0004587 -0.0023609 0.0002074 -0.4939225 0.0417362 -0.0027638 0.0832725 -0.9688447 -1.0386438 -0.1916449 -0.0860814 -0.2236245 -0.5995179 -0.0972581 -0.0869763 -0.1040249 -0.5370044 63.6003974|-0.0067276|56.7639977|-0.0593143|-2.9215115|51.206368 0.000000275 0.000000391 0.000005207 -0.000008530 -0.000013046 -0.000003989 0.000002632 0.000001917 -0.000001339 -0.000009795 -0.000022408 -0.000008033 0.000006268 0.000019245 0.000003076 -0.000000261 0.000006415 -0.000010437 -0.000000063 0.000007221 0.000000538 -0.000000980 -0.000016905 0.000006951 0.000008902 0.000003538 0.000003014 -0.000000104 -0.000003028 -0.000002448 0.000007127 -0.000002838 0.000008065 -0.000000121 0.000001717 -0.000003886 -0.000025652 -0.000003778 0.000015560 0.000007342 0.000007018 -0.000005530 0.000014608 -0.000001426 -0.000001552 0.000010222 0.000008825 -0.000015787 -0.000008423 0.000003060 0.000007545 -0.000001803 0.000006806 0.000004538 -0.000001643 -0.000002723 -0.000001493 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8398462721 19 19 19 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) -0.0182993960 0.000000 3.135574 0.000000 3.767852 0.961992 0.000000 3.236869 5.962771 6.773939 0.000000 3.691766 6.062725 6.941477 0.962972 0.000000 3.646996 0.988400 1.567312 6.143580 6.135560 0.000000 3.006058 5.642206 6.422111 0.971913 1.535562 5.749304 0.000000 1.012460 2.580314 3.182828 3.806293 4.183707 2.955718 3.351389 0.000000 1.672887 1.572471 2.210613 4.608952 4.862083 2.065153 4.227840 1.012423 0.000000 1.572216 4.398611 5.039901 2.693177 3.231195 4.973435 2.932523 2.580158 3.135197 0.000000 2.065280 4.974195 5.702499 1.729656 2.309222 5.402150 2.127281 2.956263 3.647470 0.988345 0.000000 2.210213 5.039351 5.563665 3.176295 3.859878 5.701369 3.443129 3.182380 3.766949 0.961995 1.567206 0.000000 4.607067 2.693399 3.177255 6.430525 6.274536 1.729775 5.906983 3.805033 3.236525 5.960176 6.141463 6.771420 0.000000 4.227919 2.932767 3.442751 5.910314 5.827639 2.127120 5.282235 3.351524 3.006722 5.642280 5.750332 6.421941 0.971893 0.000000 4.849489 3.225528 3.856708 6.263806 5.967657 2.305026 5.813597 4.172792 3.682638 6.048703 6.121838 6.927685 0.963031 1.534999 0.000000 2.148375 3.409036 4.110722 3.439757 3.651688 3.336409 2.731792 1.532895 2.148104 3.409857 3.338321 4.111583 3.436325 2.730447 3.639265 0.000000 3.252358 3.426271 3.934642 4.772624 4.941567 3.102619 3.982882 2.348315 2.586584 4.686534 4.710542 5.330496 2.796114 1.893100 3.235852 1.394939 0.000000 2.693471 3.599998 4.478483 3.240551 3.075383 3.361434 2.762497 2.383518 2.692190 3.603177 3.366647 4.481787 3.231480 2.757574 3.056052 1.394401 2.296533 0.000000 2.585994 4.686152 5.330656 2.794908 3.239769 4.709020 1.891491 2.348323 3.252255 3.425675 3.102155 3.934885 4.769398 3.981859 4.928614 1.394963 2.324490 2.296630 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8365,1.2773,-.4539;2.1995,1.8608,.0697;2.7823,2.3232,-.5402;-3.2167,-.5244,.7972;-2.9909,-.8243,1.684;2.7009,1.0806,.4115;-2.6409,-1.0352,.2039;0,.7923,-.754;.8364,1.2777,-.4544;-2.1991,1.8607,.0703;-2.7012,1.081,.4118;-2.7814,2.3237,-.5397;3.2138,-.5251,.7999;2.6414,-1.0355,.2028;2.9767,-.8206,1.6853;.0008,-.7006,-.4061;1.1623,-1.2377,-.9614;.003,-.8419,.9811;-1.1621,-1.2381,-.958; 1.5894048 0.7304560 0.6110431 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= 258 RedAO= T EigKep= 2.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071047344307 -707.071047344 1 7.049477564404e+02 -2.806199761358e+03 8.303594106968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT37.300S Fri Apr 21 22:40:37 2023 -24.65586 -24.65579 -24.64695 -19.18212 -19.15478 -19.15474 -19.14928 -19.14920 -6.87567 -1.21307 -1.17269 -1.16383 -1.08183 -1.04983 -1.04628 -1.03378 -1.03165 -0.60932 -0.59989 -0.57122 -0.56838 -0.55950 -0.55632 -0.53624 -0.51192 -0.50832 -0.45638 -0.44729 -0.43521 -0.42339 -0.41658 -0.41042 -0.40829 -0.39704 -0.39261 -0.37938 -0.37017 -0.35817 -0.35112 -0.34278 -0.34162 -0.01646 0.00095 0.01695 0.04151 0.04158 0.08107 0.08292 0.08558 0.11042 0.12069 0.12380 0.13943 0.14498 0.15633 0.15698 0.15834 0.17264 0.17618 0.17851 0.17872 0.18956 0.20174 0.21192 0.22021 0.22738 0.23039 0.24278 0.24805 0.25905 0.26058 0.27302 0.28155 0.28447 0.28780 0.30803 0.31436 0.32541 0.33833 0.34391 0.34986 0.35392 0.35662 0.37184 0.38780 0.39518 0.41976 0.45669 0.46983 0.47921 0.48138 0.49046 0.50294 0.50450 0.52579 0.54125 0.54558 0.56523 0.56849 0.58123 0.59683 0.60929 0.62906 0.67323 0.74562 0.90801 0.91736 0.93286 0.93950 0.94981 0.95070 0.96748 0.99083 0.99415 1.00076 1.02682 1.05404 1.05921 1.06779 1.07608 1.08607 1.15476 1.21872 1.22109 1.22494 1.23633 1.25012 1.27018 1.29743 1.30985 1.31902 1.34445 1.35121 1.37103 1.37942 1.38108 1.39730 1.40166 1.41785 1.42975 1.43894 1.46393 1.46967 1.49068 1.51540 1.52703 1.55697 1.57053 1.58890 1.60559 1.64428 1.67549 1.70557 1.71083 1.73698 1.76948 1.78190 1.86127 1.91090 1.95536 1.98397 1.99695 1.99814 2.02361 2.02483 2.10011 2.18170 2.18981 2.23763 2.27391 2.28615 2.31056 2.31651 2.35844 2.40538 2.49102 2.53770 2.55813 2.56121 2.64772 2.66228 2.68830 2.69638 2.80685 2.81317 3.07486 3.07621 3.09898 3.10042 3.10743 3.16366 3.17303 3.20683 3.23036 3.23937 3.27292 3.28235 3.30105 3.30327 3.42717 3.61947 3.64484 3.68159 3.71223 3.75858 3.77016 3.79380 3.80717 3.81505 3.82749 3.82929 3.85837 3.86117 3.87298 3.87810 3.89303 3.91401 3.96096 3.97298 4.07990 4.24833 4.26841 4.37876 4.63337 4.65175 4.95819 4.96429 4.98651 4.99199 5.04818 5.32290 5.35242 5.36227 5.36856 5.47833 5.59548 5.60225 5.62796 5.63010 5.74471 6.29801 6.32905 6.34132 6.42294 6.42523 6.44879 6.48231 6.57505 6.65479 14.53058 49.84345 49.85863 49.86996 49.89185 49.93787 66.81835 66.82714 66.85136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.512193 -0.684464 0.284348 -0.560739 0.262398 0.412176 0.290766 -0.781526 0.511699 -0.684206 0.412200 0.284282 -0.559425 0.290389 0.261997 0.786873 -0.345819 -0.347738 -0.345404 0.00000 -0.0188 2.4519 0.7644 2.5684 -50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883 0.7646 -0.0530 -0.7117 0.0386 -0.0742 -9.8883 -0.3376 4.7082 16.2181 -0.0783 27.1971 -2.4638 -0.1201 -3.1127 -10.3580 0.1014 -1505.1912 -491.0557 -195.3168 0.6442 -1.5862 0.0239 -47.3798 -0.1475 -16.5630 -233.5456 -206.3610 -119.3843 -61.3104 -0.1430 0.1947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0710473 RMSD=1.050e-09 Dipole=-0.0058294,0.9894701,0.2048398 Quadrupole=0.5680705,-1.4770565,0.908986,-0.0047885,-0.0623623,-7.2584308 PG=C01 [X(B1F3H10O5)] 0 -0.8373136953 1.2519390389 -0.5084893937 0 2.2008515133 1.8814130715 -0.0555633468 0 2.7815725079 2.2814023305 -0.7099337257 0 -3.2138005516 -0.4166691875 0.9216787167 0 -2.9848686412 -0.6284003845 1.8327633471 0 2.7031350948 1.1380109649 0.3591637918 0 -2.6403576035 -0.9835888515 0.3791109532 0 -0.0021484571 0.7391626881 -0.7627236692 0 0.8355603742 1.2509313648 -0.5150615363 0 -2.1977269387 1.8850153124 -0.0390723621 0 -2.6989764399 1.1428839477 0.3790364306 0 -2.7820520469 2.2865112128 -0.6893027149 0 3.2166889784 -0.4223425949 0.9010873911 0 2.6418368232 -0.9882252592 0.358963928 0 2.9827523465 -0.6295307201 1.8120076511 0 -0.0007631272 -0.7124855289 -0.2702988456 0 1.1584508183 -1.3022712929 -0.7745119309 0 0.0064275575 -0.7172287661 1.1240751679 0 -1.1660083489 -1.3004570715 -0.7626540904 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8398462721 19 19 19 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) -0.0182993960 0.000000 3.135574 0.000000 3.767852 0.961992 0.000000 3.236869 5.962771 6.773939 0.000000 3.691766 6.062725 6.941477 0.962972 0.000000 3.646996 0.988400 1.567312 6.143580 6.135560 0.000000 3.006058 5.642206 6.422111 0.971913 1.535562 5.749304 0.000000 1.012460 2.580314 3.182828 3.806293 4.183707 2.955718 3.351389 0.000000 1.672887 1.572471 2.210613 4.608952 4.862083 2.065153 4.227840 1.012423 0.000000 1.572216 4.398611 5.039901 2.693177 3.231195 4.973435 2.932523 2.580158 3.135197 0.000000 2.065280 4.974195 5.702499 1.729656 2.309222 5.402150 2.127281 2.956263 3.647470 0.988345 0.000000 2.210213 5.039351 5.563665 3.176295 3.859878 5.701369 3.443129 3.182380 3.766949 0.961995 1.567206 0.000000 4.607067 2.693399 3.177255 6.430525 6.274536 1.729775 5.906983 3.805033 3.236525 5.960176 6.141463 6.771420 0.000000 4.227919 2.932767 3.442751 5.910314 5.827639 2.127120 5.282235 3.351524 3.006722 5.642280 5.750332 6.421941 0.971893 0.000000 4.849489 3.225528 3.856708 6.263806 5.967657 2.305026 5.813597 4.172792 3.682638 6.048703 6.121838 6.927685 0.963031 1.534999 0.000000 2.148375 3.409036 4.110722 3.439757 3.651688 3.336409 2.731792 1.532895 2.148104 3.409857 3.338321 4.111583 3.436325 2.730447 3.639265 0.000000 3.252358 3.426271 3.934642 4.772624 4.941567 3.102619 3.982882 2.348315 2.586584 4.686534 4.710542 5.330496 2.796114 1.893100 3.235852 1.394939 0.000000 2.693471 3.599998 4.478483 3.240551 3.075383 3.361434 2.762497 2.383518 2.692190 3.603177 3.366647 4.481787 3.231480 2.757574 3.056052 1.394401 2.296533 0.000000 2.585994 4.686152 5.330656 2.794908 3.239769 4.709020 1.891491 2.348323 3.252255 3.425675 3.102155 3.934885 4.769398 3.981859 4.928614 1.394963 2.324490 2.296630 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8365,1.2773,-.4539;2.1995,1.8608,.0697;2.7823,2.3232,-.5402;-3.2167,-.5244,.7972;-2.9909,-.8243,1.684;2.7009,1.0806,.4115;-2.6409,-1.0352,.2039;0,.7923,-.754;.8364,1.2777,-.4544;-2.1991,1.8607,.0703;-2.7012,1.081,.4118;-2.7814,2.3237,-.5397;3.2138,-.5251,.7999;2.6414,-1.0355,.2028;2.9767,-.8206,1.6853;.0008,-.7006,-.4061;1.1623,-1.2377,-.9614;.003,-.8419,.9811;-1.1621,-1.2381,-.958; 1.5894048 0.7304560 0.6110431 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= 258 RedAO= T EigKep= 2.21D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071047344307 -707.071047344 1 7.049477564404e+02 -2.806199761358e+03 8.303594106968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9196 156.55 0.0404 0.000 40 43 -0.30283 41 42 0.62176 -706.780007559 2 Singlet-A 7.9484 155.99 0.0819 0.000 40 42 0.61040 41 43 -0.32189 3 Singlet-A 8.1352 152.41 0.0610 0.000 38 43 0.22352 39 42 0.63560 41 44 -0.12115 4 Singlet-A 8.2854 149.64 0.0564 0.000 38 42 0.57669 38 44 0.10205 39 43 0.34445 40 44 0.10507 5 Singlet-A 8.6593 143.18 0.0088 0.000 40 42 0.34202 40 44 0.10318 41 43 0.59446 6 Singlet-A 8.6808 142.83 0.0010 0.000 40 43 0.59668 41 42 0.32568 41 44 0.11003 7 Singlet-A 8.7457 141.77 0.0068 0.000 37 42 0.64982 38 42 0.17795 39 43 -0.15296 8 Singlet-A 8.9072 139.20 0.0021 0.000 37 42 0.25480 38 42 -0.34466 39 43 0.47815 40 44 0.22763 41 46 0.12714 9 Singlet-A 8.9143 139.08 0.0001 0.000 38 43 -0.24947 39 42 0.21920 40 43 -0.13763 40 46 0.20786 41 44 0.54793 10 Singlet-A 8.9897 137.92 0.0063 0.000 39 43 -0.31196 40 44 0.57124 41 43 -0.15599 41 46 0.18698 11 Singlet-A 9.0403 137.15 0.0000 0.000 36 42 0.10377 38 43 0.54555 38 46 -0.10379 39 42 -0.18332 39 44 0.18194 40 43 -0.12005 41 44 0.28992 12 Singlet-A 9.0545 136.93 0.0006 0.000 36 42 0.68611 13 Singlet-A 9.2182 134.50 0.0009 0.000 38 43 -0.23851 38 46 -0.15603 39 44 0.62250 14 Singlet-A 9.3227 132.99 0.0001 0.000 35 42 0.26260 37 43 0.63538 15 Singlet-A 9.3509 132.59 0.0082 0.000 38 44 0.60119 39 43 -0.12077 39 46 -0.29698 16 Singlet-A 9.4030 131.86 0.0054 0.000 34 43 0.11076 35 42 0.60973 37 43 -0.28408 17 Singlet-A 9.4604 131.06 0.0085 0.000 32 43 -0.12433 34 42 0.61052 35 43 0.15273 36 43 0.22764 18 Singlet-A 9.6335 128.70 0.0062 0.000 33 42 -0.15586 34 42 -0.17047 36 43 0.64328 19 Singlet-A 9.6615 128.33 0.0109 0.000 33 42 0.32143 34 42 -0.17726 36 43 0.12475 37 44 0.53128 41 46 -0.16337 20 Singlet-A 9.7295 127.43 0.0008 0.000 37 44 -0.10510 40 44 0.12085 40 46 0.29118 40 49 -0.10279 41 44 -0.15830 41 45 0.45769 41 46 -0.30272 PT2208.600S Fri Apr 21 22:45:15 2023 -24.65586 -24.65579 -24.64695 -19.18212 -19.15478 -19.15474 -19.14928 -19.14920 -6.87567 -1.21307 -1.17269 -1.16383 -1.08183 -1.04983 -1.04628 -1.03378 -1.03165 -0.60932 -0.59989 -0.57122 -0.56838 -0.55950 -0.55632 -0.53624 -0.51192 -0.50832 -0.45638 -0.44729 -0.43521 -0.42339 -0.41658 -0.41042 -0.40829 -0.39704 -0.39261 -0.37938 -0.37017 -0.35817 -0.35112 -0.34278 -0.34162 -0.01646 0.00095 0.01695 0.04151 0.04158 0.08107 0.08292 0.08558 0.11042 0.12069 0.12380 0.13943 0.14498 0.15633 0.15698 0.15834 0.17264 0.17618 0.17851 0.17872 0.18956 0.20174 0.21192 0.22021 0.22738 0.23039 0.24278 0.24805 0.25905 0.26058 0.27302 0.28155 0.28447 0.28780 0.30803 0.31436 0.32541 0.33833 0.34391 0.34986 0.35392 0.35662 0.37184 0.38780 0.39518 0.41976 0.45669 0.46983 0.47921 0.48138 0.49046 0.50294 0.50450 0.52579 0.54125 0.54558 0.56523 0.56849 0.58123 0.59683 0.60929 0.62906 0.67323 0.74562 0.90801 0.91736 0.93286 0.93950 0.94981 0.95070 0.96748 0.99083 0.99415 1.00076 1.02682 1.05404 1.05921 1.06779 1.07608 1.08607 1.15476 1.21872 1.22109 1.22494 1.23633 1.25012 1.27018 1.29743 1.30985 1.31902 1.34445 1.35121 1.37103 1.37942 1.38108 1.39730 1.40166 1.41785 1.42975 1.43894 1.46393 1.46967 1.49068 1.51540 1.52703 1.55697 1.57053 1.58890 1.60559 1.64428 1.67549 1.70557 1.71083 1.73698 1.76948 1.78190 1.86127 1.91090 1.95536 1.98397 1.99695 1.99814 2.02361 2.02483 2.10011 2.18170 2.18981 2.23763 2.27391 2.28615 2.31056 2.31651 2.35844 2.40538 2.49102 2.53770 2.55813 2.56121 2.64772 2.66228 2.68830 2.69638 2.80685 2.81317 3.07486 3.07621 3.09898 3.10042 3.10743 3.16366 3.17303 3.20683 3.23036 3.23937 3.27292 3.28235 3.30105 3.30327 3.42717 3.61947 3.64484 3.68159 3.71223 3.75858 3.77016 3.79380 3.80717 3.81505 3.82749 3.82929 3.85837 3.86117 3.87298 3.87810 3.89303 3.91401 3.96096 3.97298 4.07990 4.24833 4.26841 4.37876 4.63337 4.65175 4.95819 4.96429 4.98651 4.99199 5.04818 5.32290 5.35242 5.36227 5.36856 5.47833 5.59548 5.60225 5.62796 5.63010 5.74471 6.29801 6.32905 6.34132 6.42294 6.42523 6.44879 6.48231 6.57505 6.65479 14.53058 49.84345 49.85863 49.86996 49.89185 49.93787 66.81835 66.82714 66.85136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.512193 -0.684464 0.284348 -0.560739 0.262398 0.412176 0.290766 -0.781526 0.511699 -0.684206 0.412200 0.284282 -0.559425 0.290389 0.261997 0.786873 -0.345819 -0.347738 -0.345404 0.00000 -0.0188 2.4519 0.7644 2.5684 -50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883 0.7646 -0.0530 -0.7117 0.0386 -0.0742 -9.8883 -0.3376 4.7082 16.2181 -0.0783 27.1971 -2.4638 -0.1201 -3.1127 -10.3580 0.1014 -1505.1912 -491.0557 -195.3168 0.6442 -1.5862 0.0239 -47.3798 -0.1475 -16.5630 -233.5456 -206.3610 -119.3843 -61.3104 -0.1430 0.1947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0710473 RMSD=1.050e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8373136953 1.2519390389 -0.5084893937 0 2.2008515133 1.8814130715 -0.0555633468 0 2.7815725079 2.2814023305 -0.7099337257 0 -3.2138005516 -0.4166691875 0.9216787167 0 -2.9848686412 -0.6284003845 1.8327633471 0 2.7031350948 1.1380109649 0.3591637918 0 -2.6403576035 -0.9835888515 0.3791109532 0 -0.0021484571 0.7391626881 -0.7627236692 0 0.8355603742 1.2509313648 -0.5150615363 0 -2.1977269387 1.8850153124 -0.0390723621 0 -2.6989764399 1.1428839477 0.3790364306 0 -2.7820520469 2.2865112128 -0.6893027149 0 3.2166889784 -0.4223425949 0.9010873911 0 2.6418368232 -0.9882252592 0.358963928 0 2.9827523465 -0.6295307201 1.8120076511 0 -0.0007631272 -0.7124855289 -0.2702988456 0 1.1584508183 -1.3022712929 -0.7745119309 0 0.0064275575 -0.7172287661 1.1240751679 0 -1.1660083489 -1.3004570715 -0.7626540904 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8373,1.2519,-.5085;2.2009,1.8814,-.0556;2.7816,2.2814,-.7099;-3.2138,-.4167,.9217;-2.9849,-.6284,1.8328;2.7031,1.138,.3592;-2.6404,-.9836,.3791;-.0021,.7392,-.7627;.8356,1.2509,-.5151;-2.1977,1.885,-.0391;-2.699,1.1429,.379;-2.7821,2.2865,-.6893;3.2167,-.4223,.9011;2.6418,-.9882,.359;2.9828,-.6295,1.812;-.0008,-.7125,-.2703;1.1585,-1.3023,-.7745;.0064,-.7172,1.1241;-1.166,-1.3005,-.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF1 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.8398462721 19 19 19 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) -0.0182993960 0.000000 3.135574 0.000000 3.767852 0.961992 0.000000 3.236869 5.962771 6.773939 0.000000 3.691766 6.062725 6.941477 0.962972 0.000000 3.646996 0.988400 1.567312 6.143580 6.135560 0.000000 3.006058 5.642206 6.422111 0.971913 1.535562 5.749304 0.000000 1.012460 2.580314 3.182828 3.806293 4.183707 2.955718 3.351389 0.000000 1.672887 1.572471 2.210613 4.608952 4.862083 2.065153 4.227840 1.012423 0.000000 1.572216 4.398611 5.039901 2.693177 3.231195 4.973435 2.932523 2.580158 3.135197 0.000000 2.065280 4.974195 5.702499 1.729656 2.309222 5.402150 2.127281 2.956263 3.647470 0.988345 0.000000 2.210213 5.039351 5.563665 3.176295 3.859878 5.701369 3.443129 3.182380 3.766949 0.961995 1.567206 0.000000 4.607067 2.693399 3.177255 6.430525 6.274536 1.729775 5.906983 3.805033 3.236525 5.960176 6.141463 6.771420 0.000000 4.227919 2.932767 3.442751 5.910314 5.827639 2.127120 5.282235 3.351524 3.006722 5.642280 5.750332 6.421941 0.971893 0.000000 4.849489 3.225528 3.856708 6.263806 5.967657 2.305026 5.813597 4.172792 3.682638 6.048703 6.121838 6.927685 0.963031 1.534999 0.000000 2.148375 3.409036 4.110722 3.439757 3.651688 3.336409 2.731792 1.532895 2.148104 3.409857 3.338321 4.111583 3.436325 2.730447 3.639265 0.000000 3.252358 3.426271 3.934642 4.772624 4.941567 3.102619 3.982882 2.348315 2.586584 4.686534 4.710542 5.330496 2.796114 1.893100 3.235852 1.394939 0.000000 2.693471 3.599998 4.478483 3.240551 3.075383 3.361434 2.762497 2.383518 2.692190 3.603177 3.366647 4.481787 3.231480 2.757574 3.056052 1.394401 2.296533 0.000000 2.585994 4.686152 5.330656 2.794908 3.239769 4.709020 1.891491 2.348323 3.252255 3.425675 3.102155 3.934885 4.769398 3.981859 4.928614 1.394963 2.324490 2.296630 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8365,1.2773,-.4539;2.1995,1.8608,.0697;2.7823,2.3232,-.5402;-3.2167,-.5244,.7972;-2.9909,-.8243,1.684;2.7009,1.0806,.4115;-2.6409,-1.0352,.2039;0,.7923,-.754;.8364,1.2777,-.4544;-2.1991,1.8607,.0703;-2.7012,1.081,.4118;-2.7814,2.3237,-.5397;3.2138,-.5251,.7999;2.6414,-1.0355,.2028;2.9767,-.8206,1.6853;.0008,-.7006,-.4061;1.1623,-1.2377,-.9614;.003,-.8419,.9811;-1.1621,-1.2381,-.958; 1.5894048 0.7304560 0.6110431 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= 441 RedAO= T EigKep= 4.82D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.075055857315 -707.092917443356 -0.017861586040 -707.110908257608 -0.017990814252 -707.111148991445 -0.000240733837 -707.111165369284 -0.000016377839 -707.111166402957 -0.000001033673 -707.111166464715 -0.000000061758 -707.111166475694 -0.000000010979 -707.111166475746 -0.000000000052 -707.111166475820 -0.000000000074 -707.111166476 10 7.048309832084e+02 -2.806396475504e+03 8.306327789435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT991.600S Fri Apr 21 22:47:21 2023 -24.65279 -24.65272 -24.64260 -19.17876 -19.15363 -19.15359 -19.14775 -19.14767 -6.86362 -1.20750 -1.16812 -1.15849 -1.07811 -1.04728 -1.04347 -1.03098 -1.02888 -0.60549 -0.59510 -0.56854 -0.56570 -0.55643 -0.55346 -0.53161 -0.50733 -0.50415 -0.45482 -0.44580 -0.43297 -0.42145 -0.41476 -0.40869 -0.40640 -0.39561 -0.39088 -0.37703 -0.36831 -0.35746 -0.35039 -0.34205 -0.34089 -0.01613 0.00072 0.01643 0.04030 0.04094 0.07926 0.08259 0.08451 0.10846 0.11722 0.12291 0.13880 0.14191 0.15410 0.15481 0.15602 0.16950 0.17316 0.17379 0.17476 0.18857 0.19456 0.20827 0.21655 0.22179 0.22851 0.23169 0.23702 0.25249 0.25595 0.25959 0.27572 0.27678 0.28441 0.29153 0.29591 0.31655 0.32249 0.33006 0.33034 0.34000 0.35427 0.36740 0.37890 0.38198 0.40591 0.41201 0.42351 0.42646 0.44682 0.45338 0.46697 0.47527 0.48444 0.49003 0.50844 0.51999 0.52314 0.53737 0.54441 0.55804 0.56274 0.57401 0.59775 0.60345 0.64248 0.64641 0.64658 0.66422 0.67256 0.69133 0.70140 0.72262 0.73000 0.75918 0.76107 0.76608 0.79447 0.80371 0.81623 0.82726 0.83736 0.84992 0.85800 0.86455 0.90272 0.90785 0.92542 0.93992 0.95290 0.96065 0.96716 0.98069 0.99287 1.00030 1.01196 1.02467 1.02576 1.04326 1.05194 1.07572 1.09333 1.10136 1.11081 1.11646 1.11804 1.12793 1.12818 1.14275 1.16936 1.16993 1.17907 1.19178 1.22003 1.22035 1.24136 1.25153 1.26524 1.28450 1.28937 1.30741 1.31385 1.31697 1.32788 1.34534 1.35518 1.36433 1.38298 1.39440 1.39514 1.41716 1.42165 1.42981 1.44247 1.45267 1.46054 1.48254 1.49186 1.50727 1.51444 1.53569 1.54495 1.56706 1.57453 1.59574 1.61183 1.62761 1.63179 1.63985 1.64834 1.66191 1.67243 1.70382 1.71983 1.75124 1.76771 1.77287 1.79318 1.81108 1.83532 1.84794 1.91075 1.97190 1.99683 2.02445 2.10230 2.10347 2.15827 2.16654 2.18105 2.20126 2.23353 2.26512 2.28451 2.31386 2.38954 2.50830 2.55076 2.59030 2.65593 2.65664 2.70007 2.72787 2.75175 2.75484 2.76517 2.78536 2.79365 2.79947 2.84004 2.86657 2.97653 3.01493 3.09902 3.12487 3.12954 3.15861 3.20325 3.22555 3.23353 3.26586 3.29346 3.32666 3.35178 3.36113 3.36172 3.37599 3.39100 3.41156 3.42056 3.43798 3.45654 3.46996 3.48203 3.50535 3.51797 3.52182 3.61719 3.64045 3.66328 3.69605 3.70769 3.75791 3.76070 3.77294 3.91656 3.99871 4.00778 4.01821 4.01937 4.14938 4.16651 4.17243 4.17466 4.21695 4.22522 4.26906 4.27508 4.31030 4.31680 4.38512 4.59192 4.60127 4.60900 4.60960 4.64467 4.65303 4.67922 4.70240 4.71712 4.72684 4.73935 4.74838 4.75525 4.77606 4.81235 4.81462 4.81828 4.82308 4.87468 4.91507 4.93685 4.94497 4.96140 4.97823 4.98343 5.02243 5.05722 5.05991 5.07698 5.08903 5.10670 5.11763 5.14491 5.14542 5.15680 5.18107 5.20649 5.22704 5.25140 5.26869 5.27229 5.28061 5.30307 5.36859 5.37086 5.37666 5.39053 5.41772 5.42266 5.43397 5.45643 5.50514 5.52417 5.55083 5.56005 5.58799 5.58859 5.60297 5.60437 5.67095 5.70509 5.70612 5.74203 5.75493 5.76933 5.77699 5.79211 5.84221 5.90055 6.08608 6.43144 6.44341 6.49333 6.51491 6.54757 6.57603 6.64578 6.64747 6.65195 6.66808 6.69923 6.71442 6.73288 6.75276 6.78022 6.78731 6.87266 6.91012 6.92059 6.92389 6.94572 6.94877 6.97298 6.99246 7.01631 7.03214 7.04448 7.06835 7.08937 7.14630 7.18354 7.24285 7.33398 7.35699 7.44238 7.44727 7.47762 7.62880 8.01888 8.04399 14.35857 14.36333 14.36519 14.37020 14.38012 14.38084 14.40877 14.40963 14.42879 14.43040 14.44881 14.45011 14.47161 14.47829 14.57775 14.64980 14.64985 14.65400 14.66192 14.79285 14.94373 15.02792 15.02857 15.06760 15.06893 16.03340 19.32609 19.35372 19.35382 19.37443 19.38781 19.39300 19.41276 19.43680 19.44995 19.46064 19.47949 19.55269 19.60007 19.60356 19.61405 49.98888 49.99321 49.99585 50.00346 50.08221 66.99718 67.06777 67.07175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.566850 -0.692970 0.239664 -0.570020 0.234525 0.448170 0.313579 -1.018524 0.566249 -0.692844 0.448186 0.239665 -0.569444 0.312901 0.234791 1.053293 -0.379381 -0.355343 -0.379347 -0.00000 -0.0182 2.5278 0.7365 2.6329 -49.4483 -50.7568 -51.4424 0.0361 -0.0708 -9.3543 1.1009 -0.2076 -0.8932 0.0361 -0.0708 -9.3543 -0.3216 5.6221 15.6640 -0.0749 26.4883 -1.9035 -0.1171 -3.1142 -10.0981 0.0984 -1477.0919 -487.9697 -194.6412 0.5939 -1.5171 0.0216 -44.5645 -0.1474 -15.8916 -235.6379 -206.3688 -118.7877 -59.3114 -0.1406 0.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1111665 RMSD=2.147e-09 Dipole=-0.005649,1.0181001,0.1910005 Quadrupole=0.818059,-1.5148529,0.696794,-0.0052513,-0.0610686,-6.8709976 PG=C01 [X(B1F3H10O5)] 0 -0.8373136953 1.2519390389 -0.5084893937 0 2.2008515133 1.8814130715 -0.0555633468 0 2.7815725079 2.2814023305 -0.7099337257 0 -3.2138005516 -0.4166691875 0.9216787167 0 -2.9848686412 -0.6284003845 1.8327633471 0 2.7031350948 1.1380109649 0.3591637918 0 -2.6403576035 -0.9835888515 0.3791109532 0 -0.0021484571 0.7391626881 -0.7627236692 0 0.8355603742 1.2509313648 -0.5150615363 0 -2.1977269387 1.8850153124 -0.0390723621 0 -2.6989764399 1.1428839477 0.3790364306 0 -2.7820520469 2.2865112128 -0.6893027149 0 3.2166889784 -0.4223425949 0.9010873911 0 2.6418368232 -0.9882252592 0.358963928 0 2.9827523465 -0.6295307201 1.8120076511 0 -0.0007631272 -0.7124855289 -0.2702988456 0 1.1584508183 -1.3022712929 -0.7745119309 0 0.0064275575 -0.7172287661 1.1240751679 0 -1.1660083489 -1.3004570715 -0.7626540904