Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 5H2O-BF3/ CONF5 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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1987,.1978;-2.1701,1.8887,-.2374;-2.7864,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070909/Gau-31892.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070909/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5/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/ CONF5 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 12 13 9 16 11 12 14 15 17 18 19 1.0194 1.5297 0.9604 0.9878 1.5229 0.9625 0.9639 1.7276 1.6986 1.022 1.532 0.9598 0.9866 0.9594 0.967 1.3874 1.3888 1.3814 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.953 111.4497 103.5198 103.1009 104.9611 101.2927 109.9041 114.2326 114.4131 112.9409 103.4911 106.3678 112.6356 100.1667 105.279 108.964 106.9733 106.8884 110.7111 111.2498 111.8474 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 12 1 6 9 12 10 13 8 10 10 13 8 10 5 16 15 13 5 16 15 13 -1 -1 -1 -1 -2 -2 -2 -2 174.326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5654 174.9027 166.9969 180.3511 180.7453 181.0024 186.4367 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 11 1 11 11 12 11 12 17 18 19 17 18 19 -62.5678 67.5752 -175.0572 -44.9141 155.7923 -95.0743 -89.9232 19.2103 -56.7526 -172.877 48.5291 -67.5953 -128.5824 117.4351 103.1432 -10.8393 71.3691 -168.904 -48.9512 -56.5321 63.1948 -176.8525 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 404 267 560.6543761995 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= 2.58D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00124 0.00264 0.00341 0.00775 0.00888 0.01237 0.01653 0.02167 0.02325 0.02443 0.02965 0.03399 0.03579 0.04042 0.04383 0.05143 0.06137 0.07062 0.07275 0.08060 0.08424 0.09739 0.10343 0.10876 0.11430 0.11783 0.12344 0.15445 0.16613 0.16805 0.17812 0.22583 0.25392 0.26046 0.32599 0.40417 0.42565 0.43409 0.45638 0.48200 0.49931 0.50282 0.54123 0.54814 0.54981 0.55483 0.55633 0.56890 1.07356 1.31187 -4.35940994e-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 1.91130 2.97945 1.81914 1.86422 2.97266 1.81964 1.83699 3.26623 3.27287 1.91499 2.90215 1.81796 1.86797 1.81719 1.83800 2.62282 2.64084 2.63987 1.85619 2.01416 1.83752 1.83476 2.02448 1.73923 1.92786 1.97635 1.96833 2.08283 1.83690 1.86769 2.17752 1.76973 1.85959 1.89722 1.85989 1.85554 1.94830 1.94089 1.95679 3.02542 2.84226 3.02286 2.88057 3.16045 3.14641 3.13552 3.25622 -0.95984 1.28235 -2.97900 -0.73681 2.36720 -1.89508 -1.83890 0.18201 -1.51222 2.59969 0.39185 -1.77943 -1.98086 2.21892 2.11205 0.02865 1.21106 -2.96999 -0.87984 -0.99430 1.10783 -3.08521 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00009 -0.00000 0.00002 -0.00006 -0.00000 0.00000 -0.00016 -0.00012 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00019 -0.00001 0.00002 0.00025 0.00002 0.00004 0.00002 -0.00000 0.00006 0.00003 0.00000 -0.00046 -0.00007 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00012 -0.00003 -0.00003 0.00003 0.00015 -0.00003 -0.00003 0.00022 0.00030 0.00010 0.00018 0.00001 -0.00033 0.00028 -0.00006 -0.00020 -0.00030 -0.00010 -0.00020 0.00023 0.00015 0.00018 0.00010 0.00010 0.00008 0.00008 0.00003 0.00001 0.00002 0.00002 -0.00016 0.00001 -0.00002 -0.00024 0.00001 0.00001 0.00002 0.00019 0.00004 0.00005 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00001 -0.00007 -0.00002 -0.00008 0.00007 -0.00008 0.00029 0.00003 0.00001 0.00005 0.00005 0.00016 0.00004 0.00003 0.00022 0.00014 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00026 0.00015 -0.00001 -0.00009 -0.00011 -0.00009 0.00017 0.00003 0.00018 0.00001 0.00015 -0.00027 -0.00005 -0.00041 -0.00018 0.00017 -0.00001 0.00016 -0.00002 0.00033 0.00019 0.00017 0.00003 0.00004 0.00002 0.00004 -0.00006 -0.00008 -0.00006 0.00003 -0.00026 0.00000 0.00000 -0.00029 0.00001 0.00001 -0.00014 0.00007 0.00005 0.00004 0.00000 0.00002 0.00001 0.00001 0.00006 0.00000 -0.00007 0.00001 0.00011 0.00006 -0.00006 0.00054 0.00005 0.00005 0.00008 0.00004 0.00022 0.00007 0.00003 -0.00024 0.00007 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00014 0.00012 -0.00004 -0.00006 0.00003 -0.00012 0.00014 0.00026 0.00048 0.00011 0.00033 -0.00026 -0.00038 -0.00013 -0.00024 -0.00003 -0.00030 0.00005 -0.00022 0.00056 0.00034 0.00035 0.00013 0.00014 0.00010 0.00013 -0.00003 -0.00007 -0.00004 1.91133 2.97920 1.81914 1.86422 2.97237 1.81965 1.83701 3.26609 3.27294 1.91504 2.90219 1.81796 1.86799 1.81720 1.83801 2.62287 2.64084 2.63980 1.85620 2.01427 1.83758 1.83470 2.02502 1.73927 1.92791 1.97643 1.96837 2.08305 1.83697 1.86772 2.17728 1.76980 1.85957 1.89720 1.85988 1.85557 1.94828 1.94090 1.95681 3.02551 2.84212 3.02298 2.88053 3.16038 3.14644 3.13539 3.25637 -0.95958 1.28283 -2.97889 -0.73648 2.36694 -1.89546 -1.83903 0.18177 -1.51225 2.59939 0.39190 -1.77965 -1.98030 2.21926 2.11240 0.02878 1.21120 -2.96989 -0.87972 -0.99434 1.10776 -3.08525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001549 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.179739e-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 12 13 9 16 11 12 14 15 17 18 19 1.0114 1.5767 0.9626 0.9865 1.5731 0.9629 0.9721 1.7284 1.7319 1.0134 1.5358 0.962 0.9885 0.9616 0.9726 1.3879 1.3975 1.397 -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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.3521 115.4026 105.2821 105.1239 115.9943 99.6504 110.458 113.2367 112.7771 119.3374 105.2465 107.011 124.7626 101.3979 106.5469 108.7026 106.5641 106.3148 111.6291 111.2047 112.1159 -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 12 1 6 9 10 13 8 10 10 13 8 5 16 15 13 5 16 15 -1 -1 -1 -1 -2 -2 -2 173.3439 -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 = 0.0 162.8498 173.1971 165.0443 181.0803 180.2758 179.652 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 11 1 11 11 12 11 12 17 18 19 17 18 -54.9948 73.4732 -170.684 -42.2161 135.6305 -108.5798 -105.3612 10.4284 -86.6439 148.9514 22.4511 -101.9536 -113.4951 127.135 121.0113 1.6414 69.3888 -170.1681 -50.4113 -56.9694 63.4738 -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) -0.0181850691 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:-.8899,1.2387,.2906;2.0784,1.7707,-.3515;2.0934,1.7496,-1.3116;-3.0468,-.3418,-1.4685;-2.3217,-.5618,-2.0619;2.7603,1.1205,-.0549;-2.9153,-.9462,-.7293;-.0507,.7335,.573;.7783,1.1988,.1978;-2.1701,1.8887,-.2374;-2.7863,2.1222,.4604;-2.5978,1.1666,-.756;3.5901,-.2421,.5282;3.9413,-.1107,1.4112;2.8523,-.8578,.6364;-.1052,-.7743,.3075;-.0176,-.9949,-1.0595;.9775,-1.3416,.9669;-1.309,-1.2273,.8115; 0.000000 3.083168 0.000000 3.424662 0.960447 0.000000 3.200707 5.654836 5.551556 0.000000 3.290385 5.265610 5.039695 0.962505 0.000000 3.668404 0.987845 1.555582 6.152911 5.717058 0.000000 3.149037 5.697441 5.717800 0.963880 1.508659 6.077661 0.000000 1.019431 2.542319 3.030065 3.781579 3.711900 2.906122 3.566974 0.000000 1.671243 1.522850 2.076353 4.447551 4.220878 1.999571 4.370673 1.021976 0.000000 1.529739 4.251590 4.398930 2.694293 3.058952 4.993175 2.972244 2.546161 3.059111 0.000000 2.099029 4.944508 5.204903 3.139988 3.712444 5.659873 3.293540 3.070024 3.691665 0.959804 0.000000 2.004381 4.732346 4.759854 1.727573 2.183912 5.403969 2.136756 2.905439 3.508380 0.986552 1.558263 0.000000 4.724326 2.666585 3.097030 6.931374 6.462149 1.698583 6.663034 3.769462 3.176684 6.189137 6.800972 6.474820 0.000000 5.139712 3.180766 3.780045 7.561650 7.175695 2.249412 7.231305 4.165441 3.631997 6.638044 7.151968 7.006257 0.959352 0.000000 4.303408 2.912776 3.342031 6.284613 5.842868 2.097618 5.927743 3.311173 2.953564 5.790626 6.380152 5.978398 0.966950 1.531096 0.000000 2.160630 3.417554 3.718270 3.463186 3.251432 3.454395 3.000102 1.532007 2.164650 3.413511 3.949894 3.333332 3.739938 4.246513 2.976989 0.000000 2.751874 3.541609 3.471596 3.125629 2.549707 3.633295 2.916799 2.377725 2.650730 3.691073 4.437604 3.379603 4.012821 4.749641 3.336418 1.387448 0.000000 3.256110 3.554798 3.999010 4.808861 4.546009 3.206897 4.264582 2.349083 2.661663 4.668175 5.140099 4.694884 2.868248 3.239845 1.964281 1.388840 2.284040 0.000000 2.555023 4.670637 4.994568 3.000419 3.118538 4.777199 2.243500 2.341988 3.258689 3.398683 3.677637 3.138305 5.005132 5.401064 4.181361 1.381395 2.285292 2.294568 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:.8318,1.1,-.7145;-1.9392,1.9011,.3742;-1.7613,2.0642,1.3039;3.2762,-.2279,.8686;2.6821,-.292,1.6232;-2.6757,1.2432,.3501;2.9905,-.9544,.3033;-.0539,.5954,-.723;-.784,1.1669,-.2933;2.2008,1.7701,-.5843;2.6675,1.8333,-1.4206;2.7141,1.1386,-.0266;-3.6245,-.1597,.2201;-4.1441,-.1806,-.586;-2.9321,-.8229,.0943;.0321,-.8349,-.1808;.2179,-.7857,1.1933;-1.1687,-1.4593,-.492;1.1036,-1.4387,-.8096; 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0.000000 3.139442 0.000000 3.527747 0.962646 0.000000 3.236094 5.905587 5.961586 0.000000 3.699301 5.986989 5.904578 0.962913 0.000000 3.724474 0.986502 1.560322 6.354347 6.405988 0.000000 2.996586 5.600865 5.765869 0.972096 1.536429 5.926724 0.000000 1.011414 2.582081 3.131578 3.815012 4.191059 2.958605 3.359147 0.000000 1.663236 1.573063 2.168044 4.558074 4.796423 2.065370 4.188182 1.013371 0.000000 1.576658 4.369675 4.542865 2.691690 3.239919 5.101145 2.923960 2.583827 3.102919 0.000000 2.213059 5.033102 5.290368 3.177720 3.869854 5.778844 3.436389 3.192569 3.759645 0.962021 0.000000 2.069455 4.931572 5.038757 1.728413 2.318079 5.573801 2.120307 2.964171 3.605323 0.988488 1.568121 0.000000 4.744857 2.690330 3.142150 6.985085 7.003859 1.731927 6.369168 3.795683 3.226718 6.250013 6.936597 6.555132 0.000000 5.413366 3.369914 3.918097 7.757037 7.835238 2.413189 7.091430 4.435391 3.913160 6.958064 7.574897 7.304133 0.961617 0.000000 4.288527 2.942681 3.451327 6.298015 6.351795 2.147410 5.608749 3.305835 2.978155 5.812540 6.494787 6.018690 0.972628 1.550308 0.000000 2.146422 3.417790 3.814703 3.449381 3.668761 3.453357 2.734941 1.535753 2.142542 3.416367 4.114003 3.348774 3.673864 4.360580 2.906439 0.000000 2.719455 3.538901 3.577148 3.271424 3.115136 3.622043 2.776330 2.377367 2.625629 3.648348 4.522260 3.413712 3.930065 4.784124 3.301739 1.387935 0.000000 3.248826 3.514819 4.055526 4.779656 4.965921 3.167022 3.979756 2.352690 2.638525 4.689680 5.320448 4.717634 2.761112 3.278767 1.839526 1.397470 2.304158 0.000000 2.547359 4.694728 5.111633 2.784387 3.241484 4.797060 1.882744 2.348482 3.249095 3.387753 3.890872 3.071630 4.948846 5.535827 4.101931 1.396959 2.297924 2.318266 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:.8314,1.1553,-.6389;-2.065,1.8929,.3218;-1.9781,2.1629,1.2416;3.3639,-.4114,.6278;3.254,-.5535,1.5738;-2.7725,1.2057,.2997;2.724,-1.0091,.2055;-.0459,.6569,-.709;-.7966,1.2021,-.3015;2.2444,1.8117,-.3969;2.7419,2.1496,-1.1478;2.7932,1.1018,.0178;-3.6064,-.3079,.1849;-4.32,-.4954,-.4318;-2.8784,-.9117,-.042;.0227,-.7718,-.1498;.1616,-.7037,1.2295;-1.1699,-1.401,-.517;1.1373,-1.3715,-.7409; 1.7057882 0.6900352 0.5683107 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= 2.41D-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 -1.77343283e-01 8.93364724e-01 -1.87039371e-01 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 0.002708079 -0.002277748 0.000952347 0.000103065 0.001063996 0.000828188 0.000719870 0.001033757 -0.002964367 -0.000806673 0.002734214 -0.000418505 0.002371245 -0.001589802 -0.002598493 0.001503415 -0.000239465 -0.000648089 0.001229368 -0.003197744 0.003796873 -0.000094656 0.002681494 -0.000028952 -0.002811784 -0.001994243 0.000975811 0.001107541 0.001005080 -0.000539925 -0.002441630 0.001924524 0.001585056 -0.002153901 -0.000784097 -0.000948313 0.000762908 0.002354925 -0.002265100 0.002503093 -0.000558883 0.003225402 -0.004460917 -0.003953957 0.001159742 0.000350930 0.001207719 0.002923253 -0.000678100 0.001273063 -0.008577707 0.008714339 -0.000496857 0.002594719 -0.008626190 -0.000185975 0.000948061 0.008714339 0.002739536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070817870454 -707.070820159810 -0.000002289357 -707.070820160204 -0.000000000394 -707.070820189483 -0.000000029278 -707.070820190447 -0.000000000964 -707.070820190465 -0.000000000018 -707.070820190484 -0.000000000020 -707.070820190 7 7.049478246218e+02 -2.796506698005e+03 8.255486713647e+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) PT8901.700S Fri Apr 21 22:33:07 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 0.532203 -0.666892 0.272620 -0.516177 0.262833 0.405543 0.273320 -0.865542 0.540713 -0.693628 0.284926 0.415250 -0.576041 0.271416 0.308404 0.843529 -0.360727 -0.366197 -0.365554 -0.00000 -24.65506 -24.65430 -24.64340 -19.18061 -19.15483 -19.15412 -19.15073 -19.14851 -6.87391 -1.21104 -1.17099 -1.16193 -1.08074 -1.04964 -1.04605 -1.03402 -1.03153 -0.60648 -0.59898 -0.57297 -0.56982 -0.56044 -0.55637 -0.53323 -0.51097 -0.50657 -0.45491 -0.44403 -0.43519 -0.42015 -0.41738 -0.41234 -0.40558 -0.39661 -0.39094 -0.37644 -0.37018 -0.35547 -0.35023 -0.34456 -0.34178 -0.01581 0.00018 0.02515 0.02792 0.05375 0.06631 0.08477 0.10072 0.11279 0.11543 0.12648 0.13175 0.13974 0.14906 0.15496 0.15822 0.17209 0.17765 0.17976 0.18647 0.18793 0.20126 0.21528 0.22205 0.23139 0.23316 0.24540 0.24654 0.25375 0.26553 0.26601 0.28140 0.28412 0.29278 0.30405 0.31190 0.32073 0.32649 0.33362 0.35213 0.36289 0.37372 0.37917 0.38676 0.39340 0.41175 0.46070 0.46949 0.47291 0.48436 0.49003 0.50413 0.50541 0.52492 0.54131 0.55349 0.55758 0.57208 0.58628 0.59841 0.61734 0.64063 0.65911 0.74890 0.90602 0.91641 0.93244 0.94174 0.94884 0.96264 0.98304 0.99280 0.99379 1.00677 1.02161 1.04785 1.05878 1.06408 1.06827 1.08764 1.14618 1.22061 1.22554 1.23129 1.24343 1.26337 1.27462 1.31305 1.32558 1.33023 1.33420 1.34792 1.36878 1.38146 1.38508 1.39121 1.40297 1.40977 1.42831 1.44338 1.45700 1.46330 1.47310 1.49900 1.52657 1.56487 1.56845 1.57658 1.59052 1.61189 1.64789 1.71283 1.71723 1.73046 1.75059 1.77785 1.85705 1.91689 1.96517 1.98730 1.99785 2.00397 2.02213 2.05354 2.08105 2.18517 2.22074 2.24233 2.26940 2.28051 2.30584 2.32779 2.38056 2.38699 2.47463 2.52185 2.55098 2.57388 2.64955 2.65839 2.67912 2.69475 2.79885 2.81793 3.07412 3.07576 3.09835 3.10063 3.12714 3.16006 3.17646 3.18828 3.23436 3.25274 3.27661 3.28385 3.29622 3.30252 3.41795 3.61825 3.65750 3.68194 3.70807 3.74837 3.77379 3.79413 3.80281 3.81921 3.82895 3.83434 3.85681 3.86829 3.87367 3.88065 3.89701 3.90514 3.96700 3.97168 4.08009 4.24994 4.26734 4.37874 4.64071 4.65477 4.94868 4.96033 4.97469 4.98650 5.05912 5.32624 5.35220 5.35474 5.36473 5.48018 5.59814 5.60824 5.62965 5.63682 5.73727 6.29569 6.31898 6.35290 6.41310 6.43004 6.45071 6.47354 6.58028 6.68464 14.53438 49.84640 49.85071 49.87252 49.89131 49.93719 66.81806 66.83616 66.84542 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 0.518076 -0.658159 0.271340 -0.567226 0.264690 0.398709 0.293807 -0.828320 0.537688 -0.689477 0.287208 0.414938 -0.606212 0.281486 0.309040 0.830204 -0.327475 -0.367176 -0.363141 -0.00000 -2.17088385e-01 9.22472692e-01 4.32504050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5518 2.3447 0.1099 2.4113 -43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520 6.8662 -5.5299 -1.3362 3.6670 2.4721 -0.6520 -50.7748 -3.7790 6.5577 6.2496 0.7166 -16.6515 12.0305 9.6244 3.4437 -23.3027 -1347.4099 -527.4059 -162.4392 90.1092 90.3107 17.3821 -2.6755 10.8661 2.7564 -312.4428 -223.1549 -93.3382 -7.3548 -33.8964 -3.3636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0708202 2.233E-9 1.398E-5 3.9936162,-3.895073,-0.0985432,-2.5351496,3.2905841,0.4479777 C01 [X(B1F3H10O5)] 0.2483154 0.9049511 -0.1391285 -0.000015006 0.000009662 -0.000017977 -0.000013115 -0.000015264 0.000016953 0.000000109 -0.000003211 -0.000003395 -0.000014068 0.000022164 0.000009363 0.000009292 -0.000019243 -0.000000444 -0.000000676 0.000020959 -0.000009671 0.000004388 -0.000007892 -0.000005959 -0.000003034 0.000002395 0.000006671 0.000027502 0.000018974 -0.000013647 0.000018817 -0.000002728 0.000018026 -0.000006523 0.000003765 -0.000008211 -0.000003894 0.000004701 0.000004547 -0.000007022 -0.000011350 -0.000001154 0.000000815 0.000002298 0.000002050 0.000005398 -0.000007613 0.000001928 -0.000030480 -0.000034008 0.000039923 0.000003188 -0.000001198 -0.000022288 -0.000003220 0.000004735 -0.000000817 0.000027529 0.000012853 -0.000015898 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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 5H2O-BF3/ CONF5 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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; Optimization 5H2O-BF3/ CONF5 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/CONF5/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 12 13 9 16 11 12 14 15 17 18 19 1.0114 1.5767 0.9626 0.9865 1.5731 0.9629 0.9721 1.7284 1.7319 1.0134 1.5358 0.962 0.9885 0.9616 0.9726 1.3879 1.3975 1.397 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 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.3521 115.4026 105.2821 105.1239 115.9943 99.6504 110.458 113.2367 112.7771 119.3374 105.2465 107.011 124.7626 101.3979 106.5469 108.7026 106.5641 106.3148 111.6291 111.2047 112.1159 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 12 1 6 9 12 10 13 8 10 10 13 8 10 5 16 15 13 5 16 15 13 -1 -1 -1 -1 -2 -2 -2 -2 173.3439 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 162.8498 173.1971 165.0443 181.0803 180.2758 179.652 186.5679 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 11 1 11 11 12 11 12 17 18 19 17 18 19 -54.9948 73.4732 -170.684 -42.2161 135.6305 -108.5798 -105.3612 10.4284 -86.6439 148.9514 22.4511 -101.9536 -113.4951 127.135 121.0113 1.6414 69.3888 -170.1681 -50.4113 -56.9694 63.4738 -176.7695 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. 0.00071 0.00081 0.00202 0.00316 0.00502 0.00598 0.00855 0.00917 0.01305 0.01502 0.01540 0.01679 0.02064 0.02228 0.02359 0.02652 0.02832 0.03186 0.03208 0.03378 0.03716 0.04178 0.04790 0.05455 0.06616 0.06854 0.08125 0.08375 0.09681 0.10068 0.11860 0.12305 0.13503 0.18689 0.20516 0.29739 0.30386 0.34105 0.37202 0.38455 0.40703 0.45109 0.45852 0.49137 0.49482 0.53788 0.53820 0.54023 0.54221 0.95798 1.05299 Angle between quadratic step and forces= 70.43 degrees. 1 2 0.00084501 0.00000044 0.00000032 0.00000004 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 1.91130 2.97945 1.81914 1.86422 2.97266 1.81964 1.83699 3.26623 3.27287 1.91499 2.90215 1.81796 1.86797 1.81719 1.83800 2.62282 2.64084 2.63987 1.85619 2.01416 1.83752 1.83476 2.02448 1.73923 1.92786 1.97635 1.96833 2.08283 1.83690 1.86769 2.17752 1.76973 1.85959 1.89722 1.85989 1.85554 1.94830 1.94089 1.95679 3.02542 2.84226 3.02286 2.88057 3.16045 3.14641 3.13552 3.25622 -0.95984 1.28235 -2.97900 -0.73681 2.36720 -1.89508 -1.83890 0.18201 -1.51222 2.59969 0.39185 -1.77943 -1.98086 2.21892 2.11205 0.02865 1.21106 -2.96999 -0.87984 -0.99430 1.10783 -3.08521 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00029 0.00001 -0.00004 -0.00064 0.00002 0.00002 0.00020 0.00049 0.00012 0.00007 -0.00000 -0.00002 0.00001 -0.00000 0.00007 -0.00001 -0.00011 -0.00004 -0.00019 0.00017 -0.00014 0.00080 0.00003 0.00002 0.00017 0.00012 0.00078 0.00009 0.00003 -0.00036 0.00025 -0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00023 -0.00024 0.00020 -0.00020 -0.00003 -0.00001 -0.00013 0.00017 0.00042 0.00078 0.00039 0.00075 -0.00034 -0.00035 -0.00054 -0.00055 -0.00041 -0.00134 -0.00038 -0.00132 0.00153 0.00091 0.00113 0.00051 0.00012 0.00007 0.00008 -0.00016 -0.00020 -0.00019 0.00002 -0.00029 0.00001 -0.00004 -0.00064 0.00002 0.00002 0.00020 0.00049 0.00012 0.00007 -0.00000 -0.00002 0.00001 -0.00000 0.00007 -0.00001 -0.00011 -0.00004 -0.00019 0.00017 -0.00014 0.00080 0.00003 0.00002 0.00017 0.00012 0.00078 0.00009 0.00003 -0.00036 0.00025 -0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00023 -0.00024 0.00020 -0.00020 -0.00003 -0.00001 -0.00013 0.00017 0.00042 0.00078 0.00039 0.00075 -0.00034 -0.00035 -0.00054 -0.00055 -0.00041 -0.00134 -0.00038 -0.00132 0.00153 0.00091 0.00113 0.00051 0.00012 0.00007 0.00008 -0.00016 -0.00020 -0.00019 1.91132 2.97916 1.81915 1.86418 2.97202 1.81966 1.83701 3.26643 3.27336 1.91512 2.90222 1.81795 1.86795 1.81720 1.83800 2.62288 2.64083 2.63976 1.85616 2.01397 1.83769 1.83462 2.02528 1.73926 1.92788 1.97652 1.96845 2.08361 1.83699 1.86773 2.17716 1.76998 1.85957 1.89718 1.85987 1.85559 1.94828 1.94091 1.95679 3.02565 2.84202 3.02306 2.88036 3.16042 3.14640 3.13539 3.25640 -0.95942 1.28313 -2.97861 -0.73606 2.36686 -1.89543 -1.83944 0.18146 -1.51263 2.59835 0.39147 -1.78074 -1.97934 2.21983 2.11317 0.02916 1.21118 -2.96993 -0.87977 -0.99446 1.10762 -3.08540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.002944 0.000845 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.691089e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 558.9572564285 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) -0.0178746007 0.000000 3.139442 0.000000 3.527747 0.962646 0.000000 3.236094 5.905587 5.961586 0.000000 3.699301 5.986989 5.904578 0.962913 0.000000 3.724474 0.986502 1.560322 6.354347 6.405988 0.000000 2.996586 5.600865 5.765869 0.972096 1.536429 5.926724 0.000000 1.011414 2.582081 3.131578 3.815012 4.191059 2.958605 3.359147 0.000000 1.663236 1.573063 2.168044 4.558074 4.796423 2.065370 4.188182 1.013371 0.000000 1.576658 4.369675 4.542865 2.691690 3.239919 5.101145 2.923960 2.583827 3.102919 0.000000 2.213059 5.033102 5.290368 3.177720 3.869854 5.778844 3.436389 3.192569 3.759645 0.962021 0.000000 2.069455 4.931572 5.038757 1.728413 2.318079 5.573801 2.120307 2.964171 3.605323 0.988488 1.568121 0.000000 4.744857 2.690330 3.142150 6.985085 7.003859 1.731927 6.369168 3.795683 3.226718 6.250013 6.936597 6.555132 0.000000 5.413366 3.369914 3.918097 7.757037 7.835238 2.413189 7.091430 4.435391 3.913160 6.958064 7.574897 7.304133 0.961617 0.000000 4.288527 2.942681 3.451327 6.298015 6.351795 2.147410 5.608749 3.305835 2.978155 5.812540 6.494787 6.018690 0.972628 1.550308 0.000000 2.146422 3.417790 3.814703 3.449381 3.668761 3.453357 2.734941 1.535753 2.142542 3.416367 4.114003 3.348774 3.673864 4.360580 2.906439 0.000000 2.719455 3.538901 3.577148 3.271424 3.115136 3.622043 2.776330 2.377367 2.625629 3.648348 4.522260 3.413712 3.930065 4.784124 3.301739 1.387935 0.000000 3.248826 3.514819 4.055526 4.779656 4.965921 3.167022 3.979756 2.352690 2.638525 4.689680 5.320448 4.717634 2.761112 3.278767 1.839526 1.397470 2.304158 0.000000 2.547359 4.694728 5.111633 2.784387 3.241484 4.797060 1.882744 2.348482 3.249095 3.387753 3.890872 3.071630 4.948846 5.535827 4.101931 1.396959 2.297924 2.318266 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:.8314,1.1553,-.6389;-2.065,1.8929,.3218;-1.9781,2.1629,1.2416;3.3639,-.4114,.6278;3.254,-.5535,1.5738;-2.7725,1.2057,.2997;2.724,-1.0091,.2055;-.0459,.6569,-.709;-.7966,1.2021,-.3015;2.2444,1.8117,-.3969;2.7419,2.1496,-1.1478;2.7932,1.1018,.0178;-3.6064,-.3079,.1849;-4.32,-.4954,-.4318;-2.8784,-.9117,-.042;.0227,-.7718,-.1498;.1616,-.7037,1.2295;-1.1699,-1.401,-.517;1.1373,-1.3715,-.7409; 1.7057882 0.6900352 0.5683107 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= 2.41D-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 -707.070820190487 -707.070820190 1 7.049478214527e+02 -2.796506696757e+03 8.255486732858e+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= 2.72D+01 1.05D+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= 2.24D+00 1.90D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.07D-02 2.37D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.19D-04 1.23D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.96D-07 5.00D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.81D-10 1.33D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-13 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.801 1.040 56.090 0.347 -0.119 50.208 71.032 1.309 64.916 0.515 0.855 64.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2173.500S Fri Apr 21 22:37:44 2023 -24.65506 -24.65430 -24.64340 -19.18061 -19.15483 -19.15412 -19.15073 -19.14851 -6.87391 -1.21104 -1.17099 -1.16193 -1.08074 -1.04964 -1.04605 -1.03402 -1.03153 -0.60648 -0.59898 -0.57297 -0.56982 -0.56044 -0.55637 -0.53323 -0.51097 -0.50657 -0.45491 -0.44403 -0.43519 -0.42015 -0.41738 -0.41234 -0.40558 -0.39661 -0.39094 -0.37644 -0.37018 -0.35547 -0.35023 -0.34456 -0.34178 -0.01581 0.00018 0.02515 0.02792 0.05375 0.06631 0.08477 0.10072 0.11279 0.11543 0.12648 0.13175 0.13974 0.14906 0.15496 0.15822 0.17209 0.17765 0.17976 0.18647 0.18793 0.20126 0.21528 0.22205 0.23139 0.23316 0.24540 0.24654 0.25375 0.26553 0.26601 0.28140 0.28412 0.29278 0.30405 0.31190 0.32073 0.32649 0.33362 0.35213 0.36289 0.37372 0.37917 0.38676 0.39340 0.41175 0.46070 0.46949 0.47291 0.48436 0.49003 0.50413 0.50541 0.52492 0.54131 0.55349 0.55758 0.57208 0.58628 0.59841 0.61734 0.64063 0.65911 0.74890 0.90602 0.91641 0.93244 0.94174 0.94884 0.96264 0.98304 0.99280 0.99379 1.00677 1.02161 1.04785 1.05878 1.06408 1.06827 1.08764 1.14618 1.22061 1.22554 1.23129 1.24343 1.26337 1.27462 1.31305 1.32558 1.33023 1.33420 1.34792 1.36878 1.38146 1.38508 1.39121 1.40297 1.40977 1.42831 1.44338 1.45700 1.46330 1.47310 1.49900 1.52657 1.56487 1.56845 1.57658 1.59052 1.61189 1.64789 1.71283 1.71723 1.73046 1.75059 1.77785 1.85705 1.91689 1.96517 1.98730 1.99785 2.00397 2.02213 2.05354 2.08105 2.18517 2.22074 2.24233 2.26940 2.28051 2.30584 2.32779 2.38056 2.38699 2.47463 2.52185 2.55098 2.57388 2.64955 2.65839 2.67912 2.69475 2.79885 2.81793 3.07412 3.07576 3.09835 3.10063 3.12714 3.16006 3.17646 3.18828 3.23436 3.25274 3.27661 3.28385 3.29622 3.30252 3.41795 3.61825 3.65750 3.68194 3.70807 3.74837 3.77379 3.79413 3.80281 3.81921 3.82895 3.83434 3.85681 3.86829 3.87367 3.88065 3.89701 3.90514 3.96700 3.97168 4.08009 4.24994 4.26734 4.37874 4.64071 4.65477 4.94868 4.96033 4.97469 4.98650 5.05912 5.32624 5.35220 5.35474 5.36473 5.48018 5.59814 5.60824 5.62965 5.63682 5.73727 6.29569 6.31898 6.35290 6.41310 6.43004 6.45071 6.47354 6.58028 6.68464 14.53438 49.84640 49.85071 49.87252 49.89131 49.93719 66.81806 66.83616 66.84542 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 0.518076 -0.658159 0.271340 -0.567226 0.264690 0.398709 0.293807 -0.828320 0.537688 -0.689477 0.287208 0.414938 -0.606212 0.281486 0.309040 0.830204 -0.327474 -0.367176 -0.363141 -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 0.011890 -0.008729 0.227444 0.012669 -0.015686 0.830204 -0.327474 -0.367176 -0.363141 0.00000 -2.17088377e-01 9.22472790e-01 4.32505136e-02 6.58014842e+01 1.03955504e+00 5.60898473e+01 3.46531342e-01 -1.18916310e-01 5.02077447e+01 -3.2190 -2.1961 -0.0010 -0.0006 0.0003 5.0819 23.9570 35.2058 42.2897 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 23.9528 35.2033 42.2875 70.9822 75.2900 103.5848 148.5731 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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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; 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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #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/ CONF5 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 41 558.9572564285 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) -0.0178746007 0.000000 3.139442 0.000000 3.527747 0.962646 0.000000 3.236094 5.905587 5.961586 0.000000 3.699301 5.986989 5.904578 0.962913 0.000000 3.724474 0.986502 1.560322 6.354347 6.405988 0.000000 2.996586 5.600865 5.765869 0.972096 1.536429 5.926724 0.000000 1.011414 2.582081 3.131578 3.815012 4.191059 2.958605 3.359147 0.000000 1.663236 1.573063 2.168044 4.558074 4.796423 2.065370 4.188182 1.013371 0.000000 1.576658 4.369675 4.542865 2.691690 3.239919 5.101145 2.923960 2.583827 3.102919 0.000000 2.213059 5.033102 5.290368 3.177720 3.869854 5.778844 3.436389 3.192569 3.759645 0.962021 0.000000 2.069455 4.931572 5.038757 1.728413 2.318079 5.573801 2.120307 2.964171 3.605323 0.988488 1.568121 0.000000 4.744857 2.690330 3.142150 6.985085 7.003859 1.731927 6.369168 3.795683 3.226718 6.250013 6.936597 6.555132 0.000000 5.413366 3.369914 3.918097 7.757037 7.835238 2.413189 7.091430 4.435391 3.913160 6.958064 7.574897 7.304133 0.961617 0.000000 4.288527 2.942681 3.451327 6.298015 6.351795 2.147410 5.608749 3.305835 2.978155 5.812540 6.494787 6.018690 0.972628 1.550308 0.000000 2.146422 3.417790 3.814703 3.449381 3.668761 3.453357 2.734941 1.535753 2.142542 3.416367 4.114003 3.348774 3.673864 4.360580 2.906439 0.000000 2.719455 3.538901 3.577148 3.271424 3.115136 3.622043 2.776330 2.377367 2.625629 3.648348 4.522260 3.413712 3.930065 4.784124 3.301739 1.387935 0.000000 3.248826 3.514819 4.055526 4.779656 4.965921 3.167022 3.979756 2.352690 2.638525 4.689680 5.320448 4.717634 2.761112 3.278767 1.839526 1.397470 2.304158 0.000000 2.547359 4.694728 5.111633 2.784387 3.241484 4.797060 1.882744 2.348482 3.249095 3.387753 3.890872 3.071630 4.948846 5.535827 4.101931 1.396959 2.297924 2.318266 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:.8314,1.1553,-.6389;-2.065,1.8929,.3218;-1.9781,2.1629,1.2416;3.3639,-.4114,.6278;3.254,-.5535,1.5738;-2.7725,1.2057,.2997;2.724,-1.0091,.2055;-.0459,.6569,-.709;-.7966,1.2021,-.3015;2.2444,1.8117,-.3969;2.7419,2.1496,-1.1478;2.7932,1.1018,.0178;-3.6064,-.3079,.1849;-4.32,-.4954,-.4318;-2.8784,-.9117,-.042;.0227,-.7718,-.1498;.1616,-.7037,1.2295;-1.1699,-1.401,-.517;1.1373,-1.3715,-.7409; 1.7057882 0.6900352 0.5683107 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= 2.41D-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 -707.070820190491 -707.070820190 1 7.049478263051e+02 -2.796506698909e+03 8.255486705851e+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. PT32.600S Fri Apr 21 22:37:48 2023 -24.65506 -24.65430 -24.64340 -19.18061 -19.15483 -19.15412 -19.15073 -19.14851 -6.87391 -1.21104 -1.17099 -1.16193 -1.08074 -1.04964 -1.04605 -1.03402 -1.03153 -0.60648 -0.59898 -0.57297 -0.56982 -0.56044 -0.55637 -0.53323 -0.51097 -0.50657 -0.45491 -0.44403 -0.43519 -0.42015 -0.41738 -0.41234 -0.40558 -0.39661 -0.39094 -0.37644 -0.37018 -0.35547 -0.35023 -0.34456 -0.34178 -0.01581 0.00018 0.02515 0.02792 0.05375 0.06631 0.08477 0.10072 0.11279 0.11543 0.12648 0.13175 0.13974 0.14906 0.15496 0.15822 0.17209 0.17765 0.17976 0.18647 0.18793 0.20126 0.21528 0.22205 0.23139 0.23316 0.24540 0.24654 0.25375 0.26553 0.26601 0.28140 0.28412 0.29278 0.30405 0.31190 0.32073 0.32649 0.33362 0.35213 0.36289 0.37372 0.37917 0.38676 0.39340 0.41175 0.46070 0.46949 0.47291 0.48436 0.49003 0.50413 0.50541 0.52492 0.54131 0.55349 0.55758 0.57208 0.58628 0.59841 0.61734 0.64063 0.65911 0.74890 0.90602 0.91641 0.93244 0.94174 0.94884 0.96264 0.98304 0.99280 0.99379 1.00677 1.02161 1.04785 1.05878 1.06408 1.06827 1.08764 1.14618 1.22061 1.22554 1.23129 1.24343 1.26337 1.27462 1.31305 1.32558 1.33023 1.33420 1.34792 1.36878 1.38146 1.38508 1.39121 1.40297 1.40977 1.42831 1.44338 1.45700 1.46330 1.47310 1.49900 1.52657 1.56487 1.56845 1.57658 1.59052 1.61189 1.64789 1.71283 1.71723 1.73046 1.75059 1.77785 1.85705 1.91689 1.96517 1.98730 1.99785 2.00397 2.02213 2.05354 2.08105 2.18517 2.22074 2.24233 2.26940 2.28051 2.30584 2.32779 2.38056 2.38699 2.47463 2.52185 2.55098 2.57388 2.64955 2.65839 2.67912 2.69475 2.79885 2.81793 3.07412 3.07576 3.09835 3.10063 3.12714 3.16006 3.17646 3.18828 3.23436 3.25274 3.27661 3.28385 3.29622 3.30252 3.41795 3.61825 3.65750 3.68194 3.70807 3.74837 3.77379 3.79413 3.80281 3.81921 3.82895 3.83434 3.85681 3.86829 3.87367 3.88065 3.89701 3.90514 3.96700 3.97168 4.08009 4.24994 4.26734 4.37874 4.64071 4.65477 4.94868 4.96033 4.97469 4.98650 5.05912 5.32624 5.35220 5.35474 5.36473 5.48018 5.59814 5.60824 5.62965 5.63682 5.73727 6.29569 6.31898 6.35290 6.41310 6.43004 6.45071 6.47354 6.58028 6.68464 14.53438 49.84640 49.85071 49.87252 49.89131 49.93719 66.81806 66.83616 66.84542 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 0.518076 -0.658159 0.271340 -0.567226 0.264690 0.398709 0.293807 -0.828320 0.537688 -0.689477 0.287208 0.414938 -0.606212 0.281486 0.309040 0.830204 -0.327475 -0.367176 -0.363141 -0.00000 -0.5518 2.3447 0.1099 2.4113 -43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520 6.8662 -5.5299 -1.3362 3.6670 2.4721 -0.6520 -50.7748 -3.7790 6.5577 6.2496 0.7166 -16.6515 12.0305 9.6244 3.4437 -23.3027 -1347.4099 -527.4059 -162.4392 90.1092 90.3107 17.3821 -2.6755 10.8661 2.7564 -312.4428 -223.1549 -93.3382 -7.3548 -33.8964 -3.3636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0708202 RMSD=1.050e-09 Dipole=0.2483153,0.9049511,-0.1391284 Quadrupole=3.9936166,-3.8950734,-0.0985432,-2.5351496,3.2905838,0.4479775 PG=C01 [X(B1F3H10O5)] 0 -0.8942692415 1.2575948427 0.2522950225 0 2.1546605784 1.8415674723 -0.2157873223 0 2.2577597839 1.9658006976 -1.1647996632 0 -3.1740359549 -0.4899562553 -1.2380171497 0 -2.8849982949 -0.776739389 -2.1106081203 0 2.8236242871 1.1671374647 0.0503292164 0 -2.6472345663 -1.0141295249 -0.6113650929 0 -0.0627879326 0.7772642411 0.5699106536 0 0.768925955 1.2538624814 0.2412354174 0 -2.2124978316 1.866553832 -0.3619466 0 -2.8374772512 2.3159830775 0.2150269862 0 -2.6899140999 1.1002215337 -0.764336126 0 3.5740440097 -0.3092430143 0.5570249158 0 4.1470550776 -0.3979035814 1.3241652064 0 2.7983083089 -0.8716321106 0.7242324613 0 -0.0622011307 -0.7208855184 0.2321472 0 0.0741002609 -0.867406872 -1.1412849596 0 1.0162713326 -1.2838936626 0.9197821285 0 -1.2882104025 -1.2234169925 0.6747050184 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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #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/ CONF5 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 41 558.9572564285 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) -0.0178746007 0.000000 3.139442 0.000000 3.527747 0.962646 0.000000 3.236094 5.905587 5.961586 0.000000 3.699301 5.986989 5.904578 0.962913 0.000000 3.724474 0.986502 1.560322 6.354347 6.405988 0.000000 2.996586 5.600865 5.765869 0.972096 1.536429 5.926724 0.000000 1.011414 2.582081 3.131578 3.815012 4.191059 2.958605 3.359147 0.000000 1.663236 1.573063 2.168044 4.558074 4.796423 2.065370 4.188182 1.013371 0.000000 1.576658 4.369675 4.542865 2.691690 3.239919 5.101145 2.923960 2.583827 3.102919 0.000000 2.213059 5.033102 5.290368 3.177720 3.869854 5.778844 3.436389 3.192569 3.759645 0.962021 0.000000 2.069455 4.931572 5.038757 1.728413 2.318079 5.573801 2.120307 2.964171 3.605323 0.988488 1.568121 0.000000 4.744857 2.690330 3.142150 6.985085 7.003859 1.731927 6.369168 3.795683 3.226718 6.250013 6.936597 6.555132 0.000000 5.413366 3.369914 3.918097 7.757037 7.835238 2.413189 7.091430 4.435391 3.913160 6.958064 7.574897 7.304133 0.961617 0.000000 4.288527 2.942681 3.451327 6.298015 6.351795 2.147410 5.608749 3.305835 2.978155 5.812540 6.494787 6.018690 0.972628 1.550308 0.000000 2.146422 3.417790 3.814703 3.449381 3.668761 3.453357 2.734941 1.535753 2.142542 3.416367 4.114003 3.348774 3.673864 4.360580 2.906439 0.000000 2.719455 3.538901 3.577148 3.271424 3.115136 3.622043 2.776330 2.377367 2.625629 3.648348 4.522260 3.413712 3.930065 4.784124 3.301739 1.387935 0.000000 3.248826 3.514819 4.055526 4.779656 4.965921 3.167022 3.979756 2.352690 2.638525 4.689680 5.320448 4.717634 2.761112 3.278767 1.839526 1.397470 2.304158 0.000000 2.547359 4.694728 5.111633 2.784387 3.241484 4.797060 1.882744 2.348482 3.249095 3.387753 3.890872 3.071630 4.948846 5.535827 4.101931 1.396959 2.297924 2.318266 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:.8314,1.1553,-.6389;-2.065,1.8929,.3218;-1.9781,2.1629,1.2416;3.3639,-.4114,.6278;3.254,-.5535,1.5738;-2.7725,1.2057,.2997;2.724,-1.0091,.2055;-.0459,.6569,-.709;-.7966,1.2021,-.3015;2.2444,1.8117,-.3969;2.7419,2.1496,-1.1478;2.7932,1.1018,.0178;-3.6064,-.3079,.1849;-4.32,-.4954,-.4318;-2.8784,-.9117,-.042;.0227,-.7718,-.1498;.1616,-.7037,1.2295;-1.1699,-1.401,-.517;1.1373,-1.3715,-.7409; 1.7057882 0.6900352 0.5683107 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= 2.41D-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 -707.070820190491 -707.070820190 1 7.049478263051e+02 -2.796506698909e+03 8.255486705851e+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 7.9308 156.33 0.0565 0.000 41 42 0.61889 41 43 0.30195 41 44 -0.10319 -706.779368275 2 Singlet-A 8.0133 154.72 0.0642 0.000 40 42 0.56772 40 43 -0.38162 3 Singlet-A 8.1188 152.71 0.0712 0.000 38 43 0.17169 39 42 0.62938 39 43 -0.13959 40 43 0.11327 4 Singlet-A 8.2442 150.39 0.0363 0.000 38 42 0.61235 38 43 0.13332 39 43 0.25116 5 Singlet-A 8.6368 143.55 0.0039 0.000 39 42 -0.14779 40 42 0.40825 40 43 0.48759 40 44 0.10542 40 45 -0.14366 41 43 -0.14038 6 Singlet-A 8.6678 143.04 0.0058 0.000 37 42 -0.11125 40 43 0.11324 41 42 -0.32613 41 43 0.56683 41 44 -0.14207 7 Singlet-A 8.7261 142.08 0.0137 0.000 37 42 0.54155 38 42 -0.21296 39 43 0.32316 40 43 0.12444 8 Singlet-A 8.8928 139.42 0.0056 0.000 37 42 -0.40259 38 42 -0.12701 38 43 -0.17496 39 42 0.14726 39 43 0.49445 40 43 0.10348 9 Singlet-A 8.9589 138.39 0.0011 0.000 36 42 0.11506 37 42 -0.12026 38 42 -0.21432 38 43 0.51591 38 45 0.10386 39 42 -0.15290 41 44 -0.25922 41 45 -0.15528 10 Singlet-A 9.0060 137.67 0.0007 0.000 36 42 0.68786 11 Singlet-A 9.0775 136.58 0.0038 0.000 38 43 0.32745 39 43 0.10863 41 43 0.16923 41 44 0.50300 41 45 0.25837 12 Singlet-A 9.2090 134.63 0.0019 0.000 35 42 -0.11391 37 43 -0.10308 39 43 -0.15797 40 43 0.17749 40 44 -0.32356 40 45 0.50176 40 46 0.11503 13 Singlet-A 9.3309 132.87 0.0004 0.000 35 42 0.18436 37 43 0.46985 38 44 0.20776 39 45 0.37480 14 Singlet-A 9.3412 132.73 0.0054 0.000 35 42 -0.20104 37 43 0.22158 38 44 0.21325 38 45 0.28604 39 42 -0.10987 39 44 0.41175 39 45 -0.20503 15 Singlet-A 9.3508 132.59 0.0002 0.000 35 42 -0.28929 37 43 -0.33572 38 44 0.26559 39 45 0.36437 40 44 0.16653 16 Singlet-A 9.3886 132.06 0.0013 0.000 35 42 0.52245 37 43 -0.29834 38 44 0.16025 38 45 0.11359 39 44 0.21447 40 45 0.10486 17 Singlet-A 9.4567 131.11 0.0144 0.000 34 42 0.52308 35 43 0.14735 36 43 -0.37084 41 45 0.14780 18 Singlet-A 9.4967 130.56 0.0011 0.000 40 45 0.10333 41 44 -0.31633 41 45 0.57847 19 Singlet-A 9.5536 129.78 0.0016 0.000 34 42 0.27296 36 43 0.47619 38 44 0.12961 40 44 -0.30014 40 45 -0.22354 20 Singlet-A 9.5672 129.59 0.0026 0.000 33 42 -0.10260 34 42 0.19305 36 43 0.32921 38 44 -0.15640 40 44 0.46350 40 45 0.26279 PT2058.500S Fri Apr 21 22:42:06 2023 -24.65506 -24.65430 -24.64340 -19.18061 -19.15483 -19.15412 -19.15073 -19.14851 -6.87391 -1.21104 -1.17099 -1.16193 -1.08074 -1.04964 -1.04605 -1.03402 -1.03153 -0.60648 -0.59898 -0.57297 -0.56982 -0.56044 -0.55637 -0.53323 -0.51097 -0.50657 -0.45491 -0.44403 -0.43519 -0.42015 -0.41738 -0.41234 -0.40558 -0.39661 -0.39094 -0.37644 -0.37018 -0.35547 -0.35023 -0.34456 -0.34178 -0.01581 0.00018 0.02515 0.02792 0.05375 0.06631 0.08477 0.10072 0.11279 0.11543 0.12648 0.13175 0.13974 0.14906 0.15496 0.15822 0.17209 0.17765 0.17976 0.18647 0.18793 0.20126 0.21528 0.22205 0.23139 0.23316 0.24540 0.24654 0.25375 0.26553 0.26601 0.28140 0.28412 0.29278 0.30405 0.31190 0.32073 0.32649 0.33362 0.35213 0.36289 0.37372 0.37917 0.38676 0.39340 0.41175 0.46070 0.46949 0.47291 0.48436 0.49003 0.50413 0.50541 0.52492 0.54131 0.55349 0.55758 0.57208 0.58628 0.59841 0.61734 0.64063 0.65911 0.74890 0.90602 0.91641 0.93244 0.94174 0.94884 0.96264 0.98304 0.99280 0.99379 1.00677 1.02161 1.04785 1.05878 1.06408 1.06827 1.08764 1.14618 1.22061 1.22554 1.23129 1.24343 1.26337 1.27462 1.31305 1.32558 1.33023 1.33420 1.34792 1.36878 1.38146 1.38508 1.39121 1.40297 1.40977 1.42831 1.44338 1.45700 1.46330 1.47310 1.49900 1.52657 1.56487 1.56845 1.57658 1.59052 1.61189 1.64789 1.71283 1.71723 1.73046 1.75059 1.77785 1.85705 1.91689 1.96517 1.98730 1.99785 2.00397 2.02213 2.05354 2.08105 2.18517 2.22074 2.24233 2.26940 2.28051 2.30584 2.32779 2.38056 2.38699 2.47463 2.52185 2.55098 2.57388 2.64955 2.65839 2.67912 2.69475 2.79885 2.81793 3.07412 3.07576 3.09835 3.10063 3.12714 3.16006 3.17646 3.18828 3.23436 3.25274 3.27661 3.28385 3.29622 3.30252 3.41795 3.61825 3.65750 3.68194 3.70807 3.74837 3.77379 3.79413 3.80281 3.81921 3.82895 3.83434 3.85681 3.86829 3.87367 3.88065 3.89701 3.90514 3.96700 3.97168 4.08009 4.24994 4.26734 4.37874 4.64071 4.65477 4.94868 4.96033 4.97469 4.98650 5.05912 5.32624 5.35220 5.35474 5.36473 5.48018 5.59814 5.60824 5.62965 5.63682 5.73727 6.29569 6.31898 6.35290 6.41310 6.43004 6.45071 6.47354 6.58028 6.68464 14.53438 49.84640 49.85071 49.87252 49.89131 49.93719 66.81806 66.83616 66.84542 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 0.518076 -0.658159 0.271340 -0.567226 0.264690 0.398709 0.293807 -0.828320 0.537688 -0.689477 0.287208 0.414938 -0.606212 0.281486 0.309040 0.830204 -0.327475 -0.367176 -0.363141 0.00000 -0.5518 2.3447 0.1099 2.4113 -43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520 6.8662 -5.5299 -1.3362 3.6670 2.4721 -0.6520 -50.7748 -3.7790 6.5577 6.2496 0.7166 -16.6515 12.0305 9.6244 3.4437 -23.3027 -1347.4099 -527.4059 -162.4392 90.1092 90.3107 17.3821 -2.6755 10.8661 2.7564 -312.4428 -223.1549 -93.3382 -7.3548 -33.8964 -3.3636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0708202 RMSD=1.050e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8942692415 1.2575948427 0.2522950225 0 2.1546605784 1.8415674723 -0.2157873223 0 2.2577597839 1.9658006976 -1.1647996632 0 -3.1740359549 -0.4899562553 -1.2380171497 0 -2.8849982949 -0.776739389 -2.1106081203 0 2.8236242871 1.1671374647 0.0503292164 0 -2.6472345663 -1.0141295249 -0.6113650929 0 -0.0627879326 0.7772642411 0.5699106536 0 0.768925955 1.2538624814 0.2412354174 0 -2.2124978316 1.866553832 -0.3619466 0 -2.8374772512 2.3159830775 0.2150269862 0 -2.6899140999 1.1002215337 -0.764336126 0 3.5740440097 -0.3092430143 0.5570249158 0 4.1470550776 -0.3979035814 1.3241652064 0 2.7983083089 -0.8716321106 0.7242324613 0 -0.0622011307 -0.7208855184 0.2321472 0 0.0741002609 -0.867406872 -1.1412849596 0 1.0162713326 -1.2838936626 0.9197821285 0 -1.2882104025 -1.2234169925 0.6747050184 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:-.8943,1.2576,.2523;2.1547,1.8416,-.2158;2.2578,1.9658,-1.1648;-3.174,-.49,-1.238;-2.885,-.7767,-2.1106;2.8236,1.1671,.0503;-2.6472,-1.0141,-.6114;-.0628,.7773,.5699;.7689,1.2539,.2412;-2.2125,1.8666,-.3619;-2.8375,2.316,.215;-2.6899,1.1002,-.7643;3.574,-.3092,.557;4.1471,-.3979,1.3242;2.7983,-.8716,.7242;-.0622,-.7209,.2321;.0741,-.8674,-1.1413;1.0163,-1.2839,.9198;-1.2882,-1.2234,.6747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #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/ CONF5 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 41 558.9572564285 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) -0.0178746007 0.000000 3.139442 0.000000 3.527747 0.962646 0.000000 3.236094 5.905587 5.961586 0.000000 3.699301 5.986989 5.904578 0.962913 0.000000 3.724474 0.986502 1.560322 6.354347 6.405988 0.000000 2.996586 5.600865 5.765869 0.972096 1.536429 5.926724 0.000000 1.011414 2.582081 3.131578 3.815012 4.191059 2.958605 3.359147 0.000000 1.663236 1.573063 2.168044 4.558074 4.796423 2.065370 4.188182 1.013371 0.000000 1.576658 4.369675 4.542865 2.691690 3.239919 5.101145 2.923960 2.583827 3.102919 0.000000 2.213059 5.033102 5.290368 3.177720 3.869854 5.778844 3.436389 3.192569 3.759645 0.962021 0.000000 2.069455 4.931572 5.038757 1.728413 2.318079 5.573801 2.120307 2.964171 3.605323 0.988488 1.568121 0.000000 4.744857 2.690330 3.142150 6.985085 7.003859 1.731927 6.369168 3.795683 3.226718 6.250013 6.936597 6.555132 0.000000 5.413366 3.369914 3.918097 7.757037 7.835238 2.413189 7.091430 4.435391 3.913160 6.958064 7.574897 7.304133 0.961617 0.000000 4.288527 2.942681 3.451327 6.298015 6.351795 2.147410 5.608749 3.305835 2.978155 5.812540 6.494787 6.018690 0.972628 1.550308 0.000000 2.146422 3.417790 3.814703 3.449381 3.668761 3.453357 2.734941 1.535753 2.142542 3.416367 4.114003 3.348774 3.673864 4.360580 2.906439 0.000000 2.719455 3.538901 3.577148 3.271424 3.115136 3.622043 2.776330 2.377367 2.625629 3.648348 4.522260 3.413712 3.930065 4.784124 3.301739 1.387935 0.000000 3.248826 3.514819 4.055526 4.779656 4.965921 3.167022 3.979756 2.352690 2.638525 4.689680 5.320448 4.717634 2.761112 3.278767 1.839526 1.397470 2.304158 0.000000 2.547359 4.694728 5.111633 2.784387 3.241484 4.797060 1.882744 2.348482 3.249095 3.387753 3.890872 3.071630 4.948846 5.535827 4.101931 1.396959 2.297924 2.318266 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:.8314,1.1553,-.6389;-2.065,1.8929,.3218;-1.9781,2.1629,1.2416;3.3639,-.4114,.6278;3.254,-.5535,1.5738;-2.7725,1.2057,.2997;2.724,-1.0091,.2055;-.0459,.6569,-.709;-.7966,1.2021,-.3015;2.2444,1.8117,-.3969;2.7419,2.1496,-1.1478;2.7932,1.1018,.0178;-3.6064,-.3079,.1849;-4.32,-.4954,-.4318;-2.8784,-.9117,-.042;.0227,-.7718,-.1498;.1616,-.7037,1.2295;-1.1699,-1.401,-.517;1.1373,-1.3715,-.7409; 1.7057882 0.6900352 0.5683107 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= 4.87D-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 -707.074828517732 -707.092610295922 -0.017781778191 -707.110529902159 -0.017919606237 -707.110756005968 -0.000226103808 -707.110771786760 -0.000015780792 -707.110772832396 -0.000001045636 -707.110772898629 -0.000000066233 -707.110772909828 -0.000000011200 -707.110772909879 -0.000000000050 -707.110772909914 -0.000000000035 -707.110772910 10 7.048310568070e+02 -2.796689750773e+03 8.258085392285e+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. PT949.800S Fri Apr 21 22:44:05 2023 -24.65240 -24.65138 -24.63955 -19.17727 -19.15354 -19.15320 -19.14941 -19.14695 -6.86206 -1.20586 -1.16673 -1.15697 -1.07707 -1.04717 -1.04330 -1.03140 -1.02876 -0.60271 -0.59440 -0.57028 -0.56706 -0.55763 -0.55352 -0.52892 -0.50671 -0.50259 -0.45350 -0.44290 -0.43310 -0.41792 -0.41585 -0.41079 -0.40415 -0.39531 -0.38940 -0.37447 -0.36854 -0.35467 -0.34960 -0.34402 -0.34099 -0.01570 0.00006 0.02425 0.02752 0.05289 0.06537 0.08268 0.09992 0.10964 0.11336 0.12544 0.12921 0.13792 0.14647 0.15363 0.15628 0.17103 0.17421 0.17647 0.18266 0.18601 0.19700 0.20831 0.21544 0.22481 0.23050 0.23480 0.23894 0.24667 0.25155 0.26140 0.27389 0.27807 0.28259 0.29227 0.29578 0.30768 0.31255 0.32401 0.33503 0.35662 0.36081 0.36739 0.37883 0.38847 0.39305 0.41252 0.42590 0.43248 0.45097 0.45652 0.46295 0.46756 0.48388 0.49381 0.50336 0.50667 0.52597 0.53353 0.55127 0.56134 0.56575 0.57626 0.60574 0.62405 0.63543 0.64167 0.66178 0.66367 0.67554 0.69596 0.69894 0.71639 0.73039 0.75376 0.76240 0.77393 0.79922 0.80108 0.82412 0.82646 0.83517 0.83953 0.84136 0.87052 0.88486 0.91138 0.91810 0.93446 0.94418 0.95168 0.96650 0.98414 0.98971 0.99602 1.01039 1.02437 1.02802 1.03961 1.06201 1.06765 1.08122 1.09699 1.10449 1.11202 1.11477 1.13096 1.14648 1.14736 1.16416 1.16927 1.18179 1.19249 1.20578 1.22460 1.23285 1.25302 1.26449 1.28640 1.28991 1.29404 1.30560 1.31942 1.33368 1.34208 1.34637 1.35417 1.36710 1.38785 1.39433 1.40491 1.42309 1.43350 1.43437 1.45527 1.46782 1.47342 1.48398 1.51272 1.52690 1.53348 1.54725 1.56461 1.57121 1.59521 1.60039 1.62078 1.62899 1.63929 1.65008 1.67317 1.67517 1.68804 1.73121 1.74239 1.75832 1.77139 1.80420 1.81555 1.81935 1.84433 1.90755 1.98242 2.00403 2.01404 2.08441 2.10038 2.15406 2.16702 2.18367 2.21587 2.22744 2.25760 2.30604 2.34542 2.38984 2.50892 2.56671 2.58244 2.64651 2.65759 2.70761 2.73684 2.74290 2.75911 2.76515 2.78465 2.78971 2.82085 2.83605 2.86878 2.98076 3.01015 3.08967 3.12286 3.13202 3.14659 3.17438 3.22052 3.23760 3.26199 3.30687 3.31250 3.33587 3.35325 3.36508 3.37389 3.38428 3.40290 3.41850 3.42690 3.44825 3.46272 3.46843 3.49420 3.51141 3.51915 3.61848 3.62293 3.67494 3.70446 3.72766 3.73936 3.75835 3.76704 3.95279 3.98676 4.00368 4.01853 4.04027 4.08723 4.14900 4.15529 4.17032 4.18851 4.23168 4.27862 4.29362 4.31257 4.31530 4.40551 4.59680 4.60760 4.61047 4.61583 4.64313 4.66365 4.68172 4.69243 4.71144 4.72130 4.73749 4.75298 4.76799 4.76951 4.79977 4.81291 4.81533 4.82552 4.87771 4.90817 4.92678 4.94812 4.96258 4.98462 5.00222 5.03598 5.05737 5.06890 5.09173 5.09493 5.11371 5.12147 5.14134 5.15153 5.15824 5.17512 5.20624 5.22725 5.23541 5.26426 5.27014 5.28171 5.31063 5.36705 5.37814 5.38291 5.39863 5.41656 5.43150 5.44706 5.46509 5.50734 5.52602 5.54045 5.55779 5.57259 5.58573 5.59689 5.61458 5.66872 5.69885 5.70768 5.74891 5.75151 5.77397 5.77662 5.80476 5.85547 5.89372 6.08498 6.39951 6.45596 6.48043 6.51570 6.54111 6.59172 6.64611 6.64932 6.65053 6.66025 6.69882 6.71742 6.73001 6.75959 6.79010 6.79922 6.87248 6.91205 6.92245 6.92652 6.94651 6.95137 6.98106 6.99001 7.00908 7.02857 7.03949 7.05970 7.08737 7.15609 7.18332 7.24226 7.33727 7.35210 7.44882 7.45063 7.48155 7.63424 8.01950 8.04011 14.34145 14.36160 14.36345 14.37569 14.38131 14.38381 14.41090 14.41366 14.42801 14.43459 14.44428 14.45124 14.46120 14.47667 14.56509 14.64829 14.65071 14.65539 14.66211 14.79274 14.95006 15.02595 15.03049 15.05837 15.06839 16.02704 19.33081 19.34485 19.36308 19.36960 19.38468 19.38792 19.40932 19.43877 19.45047 19.46443 19.47636 19.57774 19.59660 19.61175 19.63776 49.97776 49.98901 49.99890 50.00584 50.07823 66.99493 67.06870 67.07972 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 0.566873 -0.674067 0.229861 -0.574909 0.235925 0.436458 0.315997 -1.049510 0.602507 -0.696557 0.241014 0.451241 -0.620750 0.237772 0.368018 1.098960 -0.361169 -0.422565 -0.385100 -0.00000 -0.5303 2.4205 0.0813 2.4792 -42.5236 -54.7835 -50.9741 3.4849 2.2727 -0.5823 6.9034 -5.3564 -1.5470 3.4849 2.2727 -0.5823 -48.4565 -2.7087 6.3955 5.9701 1.2907 -15.5146 11.5666 9.3124 3.0484 -22.2806 -1330.1198 -521.8267 -161.9553 85.9828 86.0039 16.6692 -2.3936 10.3016 2.7691 -312.9097 -223.0158 -93.3477 -7.4729 -32.9779 -3.1197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1107729 RMSD=2.445e-09 Dipole=0.2386824,0.9361498,-0.1344292 Quadrupole=4.0796813,-3.7884569,-0.2912245,-2.4081145,3.1678351,0.378496 PG=C01 [X(B1F3H10O5)] 0 -0.8942692415 1.2575948427 0.2522950225 0 2.1546605784 1.8415674723 -0.2157873223 0 2.2577597839 1.9658006976 -1.1647996632 0 -3.1740359549 -0.4899562553 -1.2380171497 0 -2.8849982949 -0.776739389 -2.1106081203 0 2.8236242871 1.1671374647 0.0503292164 0 -2.6472345663 -1.0141295249 -0.6113650929 0 -0.0627879326 0.7772642411 0.5699106536 0 0.768925955 1.2538624814 0.2412354174 0 -2.2124978316 1.866553832 -0.3619466 0 -2.8374772512 2.3159830775 0.2150269862 0 -2.6899140999 1.1002215337 -0.764336126 0 3.5740440097 -0.3092430143 0.5570249158 0 4.1470550776 -0.3979035814 1.3241652064 0 2.7983083089 -0.8716321106 0.7242324613 0 -0.0622011307 -0.7208855184 0.2321472 0 0.0741002609 -0.867406872 -1.1412849596 0 1.0162713326 -1.2838936626 0.9197821285 0 -1.2882104025 -1.2234169925 0.6747050184