Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF98 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0332,-1.3221,-.512;.9404,-1.0971,-1.561;-1.2718,-1.1795,-.9915;.2175,-2.5533,.0666;.3145,-.2754,.5383;.237,.6799,.1962;-.2918,-.3273,1.4254;2.7793,-.2914,-.8306;-1.8675,-3.0778,1.5414;-1.1861,-.262,2.4738;-1.6545,.588,2.3146;.033,2.1317,-.291;.9433,2.525,-.2484;-1.8181,-.9948,2.3071;-.1882,2.0017,-1.2394;3.3986,.1828,-.2645;3.2668,-.2095,.6022;-2.5791,-2.4312,1.5638;-2.6745,-2.1696,.6426;-.504,1.2714,-2.8263;-1.3494,.8248,-2.7262;.1295,.5461,-2.8444;2.577,2.7749,-.1241;2.9689,1.876,-.1692;3.0339,3.3038,-.7796;-2.0462,2.1851,1.649;-1.3969,2.3368,.9412;-1.9256,2.9043,2.2711; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084062/Gau-29472.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084062/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF98/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF98 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 12 13 14 15 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 27 23 18 20 17 24 19 21 22 24 25 27 28 1.405 1.3976 1.3728 1.5092 1.0177 1.0758 1.5448 1.3796 0.9638 0.9617 0.9835 0.982 1.774 0.9926 0.9824 1.8987 1.6574 1.7873 1.7752 0.9604 1.7495 0.9624 0.9613 0.9632 0.9816 0.9582 0.9724 0.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 6 13 13 15 10 12 8 8 17 9 9 14 15 15 21 13 13 24 11 11 27 12 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 12 12 12 14 15 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 6 7 7 11 14 14 26 13 15 27 15 27 27 18 20 17 24 24 14 19 19 21 22 22 24 25 25 27 28 28 26 109.296 111.8128 106.7472 111.1882 110.0014 107.6805 113.7645 115.8079 106.2338 103.1044 104.6522 108.1198 160.7262 103.7553 102.1188 89.7855 107.4723 128.3153 118.1185 160.7906 163.2092 103.9412 110.5148 108.2133 103.5894 103.5173 102.8182 104.744 102.0994 103.3302 104.5952 120.1239 106.4792 105.434 113.8416 105.7424 163.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 5 5 12 16 5 5 12 16 6 7 13 24 6 7 13 24 12 10 23 23 12 10 23 23 8 9 2 3 8 9 2 3 -1 -1 -1 -1 -2 -2 -2 -2 183.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.6236 166.8496 170.7269 179.4966 188.2487 187.0099 179.0702 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 14 7 11 10 10 6 6 15 15 27 27 6 13 27 6 13 15 10 10 19 12 12 8 8 17 17 15 11 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 15 15 16 16 16 16 20 26 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 11 11 14 14 26 26 23 23 23 23 23 23 15 15 15 27 27 27 18 18 18 20 20 23 23 23 23 21 27 27 6 7 6 7 6 7 11 14 11 14 13 15 27 13 15 27 26 26 18 18 27 28 24 25 24 25 24 25 20 20 20 26 26 26 9 19 9 21 22 13 25 13 25 22 12 12 57.7092 -178.7707 -60.7652 62.7549 177.9206 -58.5593 -111.4618 0.3627 13.0352 124.8597 -114.8456 -2.7474 115.7354 117.7845 -130.1173 -11.6345 -12.8989 -123.3521 5.3351 114.7333 5.6991 -109.7512 22.0678 138.9343 -82.3307 34.5358 115.9413 -127.1922 -2.564 106.253 -98.9024 4.8875 -102.5758 108.54 53.0076 -54.5473 107.5548 72.3308 -35.1415 32.1376 -94.5263 -79.3516 153.9844 -106.565 1.5638 122.4609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 940.5031628000 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.59D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00055 0.00127 0.00185 0.00322 0.00465 0.00531 0.00675 0.01141 0.01270 0.01419 0.01521 0.01680 0.01852 0.01944 0.02369 0.02671 0.02922 0.03016 0.03248 0.03793 0.04000 0.04382 0.04545 0.04783 0.05201 0.05322 0.05642 0.06118 0.06426 0.06716 0.07097 0.07953 0.08026 0.08370 0.09155 0.09764 0.10421 0.11662 0.12024 0.12396 0.12883 0.13246 0.13886 0.14390 0.14477 0.15666 0.16688 0.17472 0.17942 0.19681 0.21183 0.23832 0.25117 0.27547 0.31907 0.35012 0.38048 0.40537 0.43903 0.47558 0.48930 0.49873 0.50342 0.50600 0.52119 0.52957 0.54522 0.55048 0.55147 0.55260 0.55353 0.55469 0.55959 0.56008 0.60436 0.67093 2.67383 -2.26762854e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.69573 2.67545 2.58499 2.84432 1.91143 2.00107 3.01017 2.71113 1.83555 1.81808 1.85293 1.85430 3.41657 1.86860 1.85923 3.47743 3.23180 3.39826 3.37167 1.81853 3.32489 1.83480 1.82010 1.83217 1.85776 1.81639 1.84705 1.81586 1.88310 1.96529 1.84798 1.94690 1.91145 1.90608 1.97439 2.01468 1.86167 1.81888 1.85769 1.88442 2.74985 1.86438 1.78489 1.59104 1.86235 2.21822 2.05221 2.77795 2.81175 1.84250 1.94455 2.07823 2.10549 1.84961 1.76449 2.01357 1.75848 1.82691 1.84582 2.18605 1.86509 1.92567 2.23043 1.86787 2.80032 3.20908 3.17361 2.90491 2.95129 3.09016 3.30221 3.25207 3.13566 0.79060 2.94182 -1.23554 0.91568 2.91094 -1.22102 -2.13144 -0.16559 0.02925 1.99510 -1.80510 0.15501 2.21782 2.27654 -2.04653 0.01628 -0.02066 -1.99104 -0.03178 1.91247 0.00922 -2.31265 0.50591 2.63641 -1.33329 0.79721 2.22558 -1.92710 -0.24166 1.71293 -1.94985 -0.27709 -2.23571 1.54673 1.78023 -0.24853 2.02876 1.70682 -0.24883 0.28716 -2.04542 -1.81931 2.13130 -1.91520 0.24203 2.73502 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00003 0.00002 -0.00002 -0.00005 0.00009 0.00012 -0.00000 -0.00000 0.00001 0.00000 -0.00013 -0.00000 -0.00002 0.00015 -0.00002 0.00004 0.00021 -0.00000 0.00005 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00000 0.00004 0.00003 0.00004 -0.00003 -0.00006 0.00001 0.00004 -0.00004 -0.00009 -0.00010 -0.00003 -0.00010 0.00028 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00007 0.00017 0.00005 0.00001 0.00015 -0.00011 0.00003 -0.00000 -0.00007 -0.00001 0.00012 -0.00002 -0.00006 0.00003 -0.00014 0.00006 0.00007 0.00001 -0.00005 0.00020 0.00032 0.00021 0.00033 0.00022 0.00033 -0.00034 -0.00038 -0.00026 -0.00030 0.00001 -0.00007 0.00019 -0.00010 -0.00019 0.00007 0.00020 0.00028 0.00020 0.00014 0.00021 0.00031 -0.00005 0.00010 0.00006 0.00021 -0.00027 -0.00012 -0.00052 -0.00061 -0.00043 0.00061 0.00079 0.00050 -0.00015 -0.00009 -0.00007 0.00070 0.00059 -0.00010 -0.00008 -0.00008 -0.00006 -0.00015 -0.00081 -0.00092 -0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00005 0.00001 0.00001 -0.00009 -0.00007 0.00000 -0.00008 -0.00000 -0.00010 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00000 0.00006 0.00001 -0.00000 -0.00005 -0.00005 -0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00010 0.00000 0.00012 -0.00003 -0.00002 0.00003 -0.00001 -0.00005 -0.00006 0.00005 -0.00000 0.00002 0.00008 0.00000 -0.00001 -0.00005 0.00002 0.00010 0.00010 0.00003 0.00003 0.00001 -0.00006 0.00005 0.00002 0.00005 0.00003 0.00006 0.00004 -0.00016 -0.00013 -0.00016 -0.00013 0.00008 0.00007 0.00010 0.00011 0.00009 0.00012 0.00014 0.00007 -0.00016 -0.00013 -0.00003 -0.00015 0.00009 0.00008 0.00013 0.00012 0.00005 0.00004 0.00002 -0.00005 0.00005 0.00001 0.00008 -0.00005 0.00033 0.00032 0.00001 -0.00020 -0.00015 -0.00017 -0.00022 -0.00029 -0.00034 0.00003 -0.00008 0.00005 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00008 0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00000 0.00006 -0.00009 0.00004 0.00012 -0.00000 -0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00007 -0.00002 0.00003 -0.00003 -0.00000 0.00002 0.00004 -0.00009 -0.00014 -0.00011 0.00000 -0.00011 0.00031 0.00003 -0.00005 0.00003 0.00011 -0.00003 0.00011 -0.00004 -0.00009 0.00020 0.00004 -0.00004 0.00008 -0.00006 0.00003 0.00002 0.00001 -0.00001 0.00011 -0.00007 -0.00004 0.00013 -0.00004 0.00009 0.00010 0.00001 -0.00011 0.00025 0.00034 0.00027 0.00035 0.00028 0.00037 -0.00050 -0.00051 -0.00043 -0.00044 0.00009 -0.00000 0.00028 0.00001 -0.00009 0.00020 0.00034 0.00035 0.00004 0.00001 0.00018 0.00017 0.00004 0.00018 0.00019 0.00033 -0.00022 -0.00007 -0.00050 -0.00066 -0.00039 0.00062 0.00087 0.00045 0.00017 0.00023 -0.00006 0.00049 0.00044 -0.00027 -0.00030 -0.00037 -0.00040 -0.00012 -0.00089 -0.00088 2.69571 2.67546 2.58496 2.84433 1.91143 2.00103 3.01025 2.71124 1.83555 1.81809 1.85293 1.85430 3.41649 1.86861 1.85923 3.47748 3.23171 3.39831 3.37179 1.81853 3.32484 1.83480 1.82010 1.83216 1.85775 1.81639 1.84704 1.81586 1.88310 1.96532 1.84798 1.94689 1.91143 1.90608 1.97445 2.01467 1.86170 1.81885 1.85769 1.88443 2.74988 1.86428 1.78475 1.59093 1.86235 2.21811 2.05252 2.77798 2.81170 1.84253 1.94466 2.07820 2.10561 1.84957 1.76440 2.01377 1.75853 1.82687 1.84590 2.18599 1.86512 1.92569 2.23044 1.86785 2.80043 3.20901 3.17357 2.90504 2.95125 3.09024 3.30231 3.25208 3.13555 0.79085 2.94216 -1.23527 0.91603 2.91123 -1.22065 -2.13195 -0.16611 0.02882 1.99466 -1.80501 0.15501 2.21811 2.27655 -2.04662 0.01647 -0.02032 -1.99069 -0.03174 1.91248 0.00940 -2.31248 0.50595 2.63659 -1.33310 0.79755 2.22536 -1.92718 -0.24217 1.71227 -1.95023 -0.27647 -2.23485 1.54718 1.78040 -0.24830 2.02870 1.70731 -0.24839 0.28689 -2.04572 -1.81968 2.13090 -1.91531 0.24113 2.73415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001525 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.133817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 12 13 14 15 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 27 23 18 20 17 24 19 21 22 24 25 27 28 1.4265 1.4158 1.3679 1.5051 1.0115 1.0589 1.5929 1.4347 0.9713 0.9621 0.9805 0.9813 1.808 0.9888 0.9839 1.8402 1.7102 1.7983 1.7842 0.9623 1.7595 0.9709 0.9632 0.9695 0.9831 0.9612 0.9774 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 6 13 13 15 10 12 8 8 17 9 9 14 15 15 21 13 13 24 11 11 27 12 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 12 12 12 14 15 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 6 7 7 11 14 14 26 13 15 27 15 27 27 18 20 17 24 24 14 19 19 21 22 22 24 25 25 27 28 28 26 107.8939 112.6031 105.8814 111.5489 109.518 109.2106 113.124 115.4329 106.6659 104.2143 106.4379 107.9691 157.5546 106.821 102.2665 91.1599 106.7046 127.0944 117.5831 159.1646 161.1012 105.5673 111.4143 119.074 120.6359 105.9746 101.098 115.369 100.7538 104.674 105.7577 125.2513 106.8616 110.3328 127.7944 107.0208 160.4466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 5 5 12 16 5 5 12 6 7 13 24 6 7 13 12 10 23 23 12 10 23 8 9 2 3 8 9 2 -1 -1 -1 -1 -2 -2 -2 183.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8345 166.4388 169.0964 177.053 189.2024 186.3299 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 14 7 11 10 10 6 6 15 15 27 27 6 13 27 6 13 15 10 10 19 12 12 8 8 17 17 15 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 15 15 16 16 16 16 20 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 11 11 14 14 26 26 23 23 23 23 23 23 15 15 15 27 27 27 18 18 18 20 20 23 23 23 23 21 27 6 7 6 7 6 7 11 14 11 14 13 15 27 13 15 27 26 26 18 18 27 28 24 25 24 25 24 25 20 20 20 26 26 26 9 19 9 21 22 13 25 13 25 22 12 45.2983 168.5542 -70.7912 52.4646 166.7847 -69.9594 -122.1227 -9.4876 1.6757 114.3108 -103.4247 8.8814 127.0718 130.4362 -117.2577 0.9327 -1.1836 -114.0781 -1.8206 109.5763 0.5285 -132.505 28.9864 151.0553 -76.3919 45.677 127.5161 -110.415 -13.8463 98.1434 -111.7181 -15.876 -128.097 88.6211 101.9997 -14.2397 116.2394 97.7936 -14.2568 16.453 -117.194 -104.2386 122.1144 -109.7326 13.8672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0296359168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0332,-1.3221,-.512;.9404,-1.0971,-1.561;-1.2719,-1.1795,-.9915;.2175,-2.5533,.0666;.3145,-.2754,.5383;.237,.6799,.1962;-.2918,-.3273,1.4254;2.7793,-.2914,-.8306;-1.8675,-3.0778,1.5414;-1.1861,-.262,2.4738;-1.6545,.588,2.3146;.033,2.1317,-.291;.9433,2.525,-.2484;-1.8181,-.9948,2.3071;-.1882,2.0017,-1.2394;3.3985,.1828,-.2645;3.2669,-.2095,.6022;-2.5791,-2.4312,1.5638;-2.6745,-2.1696,.6426;-.504,1.2714,-2.8263;-1.3494,.8248,-2.7262;.1296,.5461,-2.8444;2.577,2.7749,-.1241;2.9689,1.8761,-.1692;3.0339,3.3038,-.7796;-2.0462,2.1851,1.649;-1.3969,2.3368,.9412;-1.9256,2.9043,2.2711; 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0.6268871 0.4394227 0.3503120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -8.86434221e-01 7.99965444e-01 2.02120196e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002124231 0.001012712 0.001773992 0.006293564 0.005657895 -0.004766192 -0.007908562 0.002396275 -0.000815735 -0.000339688 -0.007218572 0.005135990 0.001550971 0.001790533 0.001876730 -0.000113684 -0.003242526 0.000350869 0.001728331 -0.000605279 -0.003976439 -0.004092552 -0.003613652 -0.003518731 0.002607209 -0.003364297 -0.000541011 -0.000934382 0.000177048 0.002452633 -0.000937434 0.000038617 0.000569323 -0.002043698 0.001198369 0.002012682 -0.001455136 0.000610769 -0.000660028 -0.001729496 -0.000515703 0.000886625 0.000078611 0.001210204 -0.001565324 0.001701887 0.003509900 -0.000066297 0.000029811 -0.002196796 0.003270016 -0.000427333 0.002027946 0.003073619 -0.000291969 0.001176636 -0.005083804 0.000398824 0.003449369 0.001233303 -0.003731882 -0.002065728 -0.000355123 0.003044594 -0.004493906 -0.000058955 -0.001385262 0.000850192 0.001703704 0.001906062 -0.001858520 -0.000783047 0.002400702 0.002671482 -0.001698712 -0.000846599 -0.003816463 0.000871794 0.002986267 0.001517205 -0.003289799 -0.000613387 0.003696289 0.001967917 0.007908562 0.002665905 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.507685834790 -936.507686413034 -0.000000578244 -936.507686405285 0.000000007749 -936.507686424000 -0.000000018715 -936.507686424055 -0.000000000055 -936.507686424077 -0.000000000023 -936.507686424 6 9.336496441194e+02 -4.093483599626e+03 1.287084070457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45703.200S Fri May 5 11:29:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.860280 -0.392605 -0.388610 -0.339636 -0.940565 0.518415 0.568722 0.271582 0.263381 -0.761378 0.407295 -0.935465 0.466065 0.423423 0.446931 -0.491743 0.246677 -0.514710 0.265880 -0.513854 0.258714 0.271439 -0.673256 0.392390 0.278573 -0.629233 0.370287 0.270999 -0.00000 -24.67057 -24.66033 -24.64763 -19.17403 -19.15095 -19.14844 -19.14658 -19.14428 -19.14072 -19.14068 -19.13794 -6.87921 -1.21878 -1.17788 -1.16928 -1.07658 -1.04636 -1.04127 -1.03807 -1.03410 -1.03005 -1.02277 -1.01667 -0.60479 -0.59173 -0.56943 -0.56669 -0.56212 -0.56151 -0.55606 -0.55197 -0.55014 -0.53719 -0.51757 -0.50832 -0.45882 -0.45317 -0.43885 -0.43519 -0.43072 -0.42479 -0.41822 -0.41028 -0.40492 -0.39614 -0.39026 -0.38924 -0.38440 -0.37639 -0.35378 -0.34380 -0.34241 -0.34154 -0.33619 -0.33562 -0.33338 -0.01827 0.00180 0.01293 0.01805 0.03555 0.05414 0.06907 0.08114 0.08440 0.09257 0.09883 0.11341 0.11795 0.12487 0.13398 0.13766 0.13910 0.14783 0.15134 0.15258 0.15477 0.16435 0.17201 0.17843 0.18238 0.18611 0.19262 0.19956 0.20264 0.20939 0.21970 0.22204 0.22628 0.23189 0.23601 0.24391 0.24828 0.25080 0.25385 0.26251 0.26643 0.27050 0.27621 0.27818 0.28290 0.28362 0.29278 0.29828 0.30855 0.31075 0.32551 0.33009 0.33661 0.34519 0.35218 0.35952 0.37026 0.37398 0.38888 0.40004 0.40811 0.44142 0.44927 0.46371 0.47377 0.48508 0.49098 0.49270 0.50648 0.50796 0.51601 0.53074 0.54076 0.55276 0.56375 0.57419 0.57822 0.58024 0.59588 0.60332 0.61062 0.61345 0.62751 0.63342 0.65358 0.67225 0.70774 0.77917 0.91821 0.92647 0.93346 0.94238 0.94735 0.95563 0.96494 0.97013 0.98509 0.99494 0.99584 1.01002 1.02436 1.03266 1.04235 1.04669 1.04818 1.06205 1.06710 1.07306 1.08635 1.09388 1.09825 1.11708 1.13167 1.17935 1.21612 1.23831 1.24559 1.25728 1.26644 1.27804 1.28349 1.29434 1.30004 1.30500 1.31977 1.32600 1.33632 1.35682 1.36101 1.36572 1.38371 1.38698 1.39457 1.40537 1.41660 1.42225 1.43603 1.44868 1.45181 1.45450 1.47124 1.47540 1.48461 1.50195 1.51663 1.54966 1.56561 1.57020 1.58481 1.59290 1.59875 1.61540 1.63147 1.64836 1.67036 1.67993 1.70080 1.72051 1.73035 1.73711 1.75219 1.76868 1.79712 1.83611 1.87647 1.93461 1.99147 2.00395 2.01208 2.01406 2.01761 2.04009 2.04349 2.12413 2.15462 2.19261 2.21418 2.24805 2.25634 2.27744 2.29485 2.29704 2.31641 2.33423 2.36497 2.39274 2.40193 2.43913 2.45964 2.46433 2.49856 2.51536 2.55682 2.64938 2.65099 2.66347 2.67427 2.69598 2.71323 2.73689 2.76849 2.81681 2.85708 2.91666 3.07275 3.07662 3.08772 3.09108 3.10446 3.10747 3.11158 3.13121 3.14052 3.14343 3.16348 3.17242 3.19069 3.21424 3.24673 3.27236 3.28377 3.29301 3.29927 3.30373 3.31463 3.32659 3.33897 3.44827 3.61360 3.66490 3.68104 3.69446 3.70649 3.71426 3.72213 3.76626 3.77241 3.80059 3.80399 3.81038 3.83265 3.83753 3.86464 3.86953 3.87609 3.88736 3.89107 3.89171 3.90478 3.92069 3.94254 3.95270 3.97097 4.07371 4.23416 4.25646 4.37519 4.63158 4.65106 4.95165 4.96252 4.97297 4.97907 4.99035 5.00751 5.05908 5.12615 5.32538 5.35754 5.35995 5.37172 5.38234 5.39466 5.46360 5.53625 5.59966 5.61863 5.62553 5.64195 5.64853 5.65439 5.66915 5.77804 6.31468 6.34914 6.37677 6.40836 6.44283 6.47308 6.50099 6.60847 6.68412 14.54758 49.85830 49.85988 49.87243 49.87567 49.88728 49.89575 49.92410 49.96529 66.82292 66.83537 66.85522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.821299 -0.402853 -0.375887 -0.293979 -0.846430 0.499618 0.559983 0.289248 0.270770 -0.709026 0.386140 -0.892890 0.471981 0.394452 0.426988 -0.568700 0.265062 -0.575019 0.281465 -0.541107 0.259393 0.281330 -0.680774 0.397625 0.281150 -0.658040 0.366761 0.291439 -0.00000 -4.65166215e-01 7.18620480e-01 1.73483971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1823 1.8266 0.4410 2.2201 -66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975 4.2285 -0.1248 -4.1036 -5.5028 2.7525 0.7975 -12.2809 57.8386 10.5678 2.8044 -16.4867 -11.9954 -4.3428 -16.1771 -4.8988 -12.5120 -1646.9299 -964.6312 -572.8527 -245.7505 -76.3418 22.5895 -45.1201 95.7028 31.1116 -522.8828 -477.5915 -305.9053 35.2950 -4.5372 23.1048 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5076864 6.192E-9 5.899E-6 0.4423657,4.1560174,-4.5983831,3.3381946,0.6500498,0.0648641 C01 [X(B1F3H16O8)] -0.0113517 0.8728523 -0.0298604 0.000015049 0.000006892 0.000003199 -0.000004113 -0.000005163 0.000006011 -0.000002989 -0.000000128 -0.000004926 -0.000002585 0.000001023 -0.000000970 0.000009651 -0.000006426 -0.000003735 -0.000001723 0.000008827 -0.000001471 -0.000007288 -0.000003342 0.000004667 0.000008416 -0.000005945 0.000003253 -0.000001244 -0.000003903 -0.000007365 -0.000010712 0.000003303 -0.000005822 0.000008157 -0.000003071 -0.000000175 -0.000014045 0.000011091 0.000002831 0.000015185 -0.000004354 0.000004069 0.000002173 -0.000001877 0.000002074 0.000001130 -0.000006387 -0.000009846 -0.000014259 0.000001120 -0.000003242 -0.000001262 0.000002688 0.000001114 -0.000005319 0.000008960 0.000007130 0.000000218 -0.000003512 0.000000073 0.000007046 0.000010428 0.000006798 -0.000000619 -0.000007076 -0.000002936 -0.000003542 -0.000001606 -0.000000973 0.000002579 0.000006096 0.000001790 -0.000000905 -0.000006896 0.000000174 0.000000179 -0.000002939 0.000003070 0.000003776 0.000006526 0.000007348 -0.000004251 -0.000003746 -0.000009329 0.000001295 -0.000000582 -0.000002809 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2641,-1.3695,-.2968;1.1142,-.9267,-1.3533;-1.059,-1.4257,-.7976;.6557,-2.5722,.2241;.3525,-.3142,.7728;.2836,.6271,.4088;-.3631,-.3926,1.5493;2.7815,-.2166,-.9499;-2.8894,-3.1436,1.3841;-1.4339,-.3449,2.503;-1.8038,.5578,2.4047;.042,2.0921,-.168;.9274,2.5293,-.2186;-2.1103,-.9847,2.1933;-.2363,1.909,-1.0937;3.5296,.3286,-.6557;3.931,-.1552,.0729;-2.9106,-2.2109,1.1493;-2.3911,-2.129,.3331;-.5293,1.0498,-2.6297;-1.4233,.7122,-2.7497;.0168,.2589,-2.5016;2.6029,2.8684,-.2688;3.0466,2.0021,-.4075;3.0244,3.4957,-.8627;-1.9598,2.2383,1.7563;-1.2802,2.4033,1.0735;-2.0629,3.0541,2.2535; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization 8h2O-BF3/ CONF98 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2641,-1.3695,-.2968;1.1142,-.9266,-1.3533;-1.059,-1.4257,-.7976;.6557,-2.5722,.2241;.3525,-.3142,.7728;.2836,.6271,.4088;-.3631,-.3926,1.5493;2.7815,-.2166,-.9499;-2.8894,-3.1436,1.3841;-1.4339,-.3449,2.503;-1.8038,.5578,2.4047;.042,2.0921,-.168;.9274,2.5293,-.2186;-2.1103,-.9847,2.1933;-.2363,1.909,-1.0937;3.5297,.3286,-.6557;3.931,-.1552,.0729;-2.9106,-2.2109,1.1493;-2.3911,-2.129,.3331;-.5293,1.0498,-2.6297;-1.4233,.7122,-2.7497;.0168,.2589,-2.5016;2.6029,2.8684,-.2688;3.0466,2.0021,-.4075;3.0244,3.4957,-.8627;-1.9598,2.2383,1.7563;-1.2802,2.4033,1.0735;-2.0629,3.0541,2.2535; Optimization 8h2O-BF3/ CONF98 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF98/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 12 13 14 15 16 16 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 27 23 18 20 17 24 19 21 22 24 25 27 28 1.4265 1.4158 1.3679 1.5051 1.0115 1.0589 1.5929 1.4347 0.9713 0.9621 0.9805 0.9813 1.808 0.9888 0.9839 1.8402 1.7102 1.7983 1.7842 0.9623 1.7595 0.9709 0.9632 0.9695 0.9831 0.9612 0.9774 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 10 6 6 6 13 13 15 10 12 8 8 17 9 9 14 15 15 21 13 13 24 11 11 27 12 1 1 1 1 1 1 5 5 5 10 10 10 11 12 12 12 12 12 12 14 15 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 27 3 4 5 4 5 5 6 7 7 11 14 14 26 13 15 27 15 27 27 18 20 17 24 24 14 19 19 21 22 22 24 25 25 27 28 28 26 107.8939 112.6031 105.8814 111.5489 109.518 109.2106 113.124 115.4329 106.6659 104.2143 106.4379 107.9691 157.5546 106.821 102.2665 91.1599 106.7046 127.0944 117.5831 159.1646 161.1012 105.5673 111.4143 119.074 120.6359 105.9746 101.098 115.369 100.7538 104.674 105.7577 125.2513 106.8616 110.3328 127.7944 107.0208 160.4466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 5 5 12 16 5 5 12 16 6 7 13 24 6 7 13 24 12 10 23 23 12 10 23 23 8 9 2 3 8 9 2 3 -1 -1 -1 -1 -2 -2 -2 -2 183.8667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8345 166.4388 169.0964 177.053 189.2024 186.3299 179.6603 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 14 7 11 10 10 6 6 15 15 27 27 6 13 27 6 13 15 10 10 19 12 12 8 8 17 17 15 11 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 15 15 16 16 16 16 20 26 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 11 11 14 14 26 26 23 23 23 23 23 23 15 15 15 27 27 27 18 18 18 20 20 23 23 23 23 21 27 27 6 7 6 7 6 7 11 14 11 14 13 15 27 13 15 27 26 26 18 18 27 28 24 25 24 25 24 25 20 20 20 26 26 26 9 19 9 21 22 13 25 13 25 22 12 12 45.2983 168.5542 -70.7912 52.4646 166.7847 -69.9594 -122.1227 -9.4876 1.6757 114.3108 -103.4247 8.8814 127.0718 130.4362 -117.2577 0.9327 -1.1836 -114.0781 -1.8206 109.5763 0.5285 -132.505 28.9864 151.0553 -76.3919 45.677 127.5161 -110.415 -13.8463 98.1434 -111.7181 -15.876 -128.097 88.6211 101.9997 -14.2397 116.2394 97.7936 -14.2568 16.453 -117.194 -104.2386 122.1144 -109.7326 13.8672 156.7052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00036 0.00044 0.00062 0.00072 0.00151 0.00199 0.00230 0.00255 0.00328 0.00449 0.00595 0.00684 0.00738 0.00981 0.01005 0.01039 0.01083 0.01135 0.01237 0.01348 0.01382 0.01549 0.01634 0.01777 0.01870 0.02018 0.02048 0.02276 0.02358 0.02417 0.02527 0.02763 0.02813 0.03039 0.03159 0.03409 0.03664 0.04434 0.04983 0.05237 0.05687 0.06526 0.06633 0.07399 0.08343 0.08741 0.09313 0.10171 0.10677 0.11834 0.12574 0.14728 0.18906 0.20969 0.25463 0.27169 0.28477 0.30841 0.35862 0.40892 0.43732 0.45304 0.46040 0.46547 0.46944 0.47344 0.49509 0.49804 0.50360 0.51497 0.53809 0.53984 0.53996 0.54301 0.54425 0.64526 1.10502 Angle between quadratic step and forces= 79.89 degrees. 1 2 3 0.00137518 0.00000154 0.00000000 0.00000101 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.69573 2.67545 2.58499 2.84432 1.91143 2.00107 3.01017 2.71113 1.83555 1.81808 1.85293 1.85430 3.41657 1.86860 1.85923 3.47743 3.23180 3.39826 3.37167 1.81853 3.32489 1.83480 1.82010 1.83217 1.85776 1.81639 1.84705 1.81586 1.88310 1.96529 1.84798 1.94690 1.91145 1.90608 1.97439 2.01468 1.86167 1.81888 1.85769 1.88442 2.74985 1.86438 1.78489 1.59104 1.86235 2.21822 2.05221 2.77795 2.81175 1.84250 1.94455 2.07823 2.10549 1.84961 1.76449 2.01357 1.75848 1.82691 1.84582 2.18605 1.86509 1.92567 2.23043 1.86787 2.80032 3.20908 3.17361 2.90491 2.95129 3.09016 3.30221 3.25207 3.13566 0.79060 2.94182 -1.23554 0.91568 2.91094 -1.22102 -2.13144 -0.16559 0.02925 1.99510 -1.80510 0.15501 2.21782 2.27654 -2.04653 0.01628 -0.02066 -1.99104 -0.03178 1.91247 0.00922 -2.31265 0.50591 2.63641 -1.33329 0.79721 2.22558 -1.92710 -0.24166 1.71293 -1.94985 -0.27709 -2.23571 1.54673 1.78023 -0.24853 2.02876 1.70682 -0.24883 0.28716 -2.04542 -1.81931 2.13130 -1.91520 0.24203 2.73502 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00004 0.00001 0.00010 0.00015 -0.00021 -0.00001 -0.00000 -0.00000 -0.00001 -0.00009 0.00005 0.00001 -0.00033 -0.00026 -0.00005 -0.00022 -0.00000 -0.00042 0.00001 0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00005 0.00003 -0.00000 0.00000 0.00003 -0.00005 -0.00002 -0.00006 0.00018 0.00003 0.00012 -0.00041 -0.00005 -0.00018 0.00004 -0.00080 0.00119 -0.00005 0.00002 0.00001 0.00056 -0.00060 0.00093 0.00000 0.00002 0.00057 0.00011 0.00001 -0.00035 -0.00019 -0.00001 -0.00004 0.00017 -0.00002 0.00043 -0.00020 -0.00006 0.00024 0.00036 0.00018 0.00014 0.00001 -0.00024 0.00044 0.00041 0.00049 0.00045 0.00045 0.00041 -0.00129 -0.00123 -0.00128 -0.00123 -0.00044 -0.00058 0.00062 -0.00048 -0.00062 0.00058 0.00090 0.00071 -0.00116 -0.00114 0.00106 0.00095 0.00065 0.00021 0.00078 0.00035 -0.00016 -0.00059 -0.00059 -0.00104 -0.00070 0.00351 0.00445 0.00354 0.00297 0.00248 0.00049 0.00160 0.00130 -0.00064 -0.00030 -0.00075 -0.00041 -0.00040 -0.00456 -0.00438 -0.00000 0.00004 -0.00003 -0.00004 0.00001 0.00010 0.00015 -0.00021 -0.00001 -0.00000 -0.00000 -0.00001 -0.00009 0.00005 0.00001 -0.00033 -0.00026 -0.00005 -0.00022 -0.00000 -0.00042 0.00001 0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00005 0.00003 -0.00000 0.00000 0.00003 -0.00005 -0.00002 -0.00006 0.00018 0.00003 0.00012 -0.00041 -0.00005 -0.00018 0.00004 -0.00080 0.00119 -0.00005 0.00002 0.00001 0.00056 -0.00060 0.00093 0.00000 0.00002 0.00057 0.00011 0.00001 -0.00035 -0.00019 -0.00001 -0.00004 0.00017 -0.00002 0.00043 -0.00020 -0.00006 0.00024 0.00036 0.00018 0.00014 0.00001 -0.00024 0.00044 0.00041 0.00049 0.00045 0.00045 0.00041 -0.00129 -0.00123 -0.00128 -0.00123 -0.00044 -0.00058 0.00062 -0.00048 -0.00062 0.00058 0.00090 0.00071 -0.00116 -0.00114 0.00106 0.00095 0.00065 0.00021 0.00078 0.00035 -0.00016 -0.00059 -0.00059 -0.00104 -0.00070 0.00351 0.00445 0.00354 0.00297 0.00248 0.00049 0.00160 0.00130 -0.00064 -0.00030 -0.00075 -0.00041 -0.00040 -0.00456 -0.00438 2.69573 2.67548 2.58496 2.84428 1.91144 2.00117 3.01032 2.71092 1.83554 1.81808 1.85293 1.85429 3.41649 1.86865 1.85925 3.47710 3.23154 3.39821 3.37145 1.81853 3.32448 1.83481 1.82010 1.83217 1.85779 1.81639 1.84706 1.81586 1.88305 1.96528 1.84803 1.94693 1.91144 1.90609 1.97442 2.01463 1.86165 1.81882 1.85788 1.88444 2.74996 1.86397 1.78484 1.59086 1.86238 2.21742 2.05340 2.77790 2.81176 1.84250 1.94510 2.07764 2.10643 1.84961 1.76451 2.01414 1.75860 1.82691 1.84547 2.18586 1.86508 1.92563 2.23060 1.86784 2.80075 3.20888 3.17355 2.90515 2.95165 3.09034 3.30235 3.25208 3.13543 0.79105 2.94223 -1.23505 0.91613 2.91139 -1.22061 -2.13273 -0.16682 0.02796 1.99387 -1.80554 0.15443 2.21844 2.27606 -2.04715 0.01686 -0.01976 -1.99033 -0.03294 1.91133 0.01028 -2.31170 0.50655 2.63662 -1.33251 0.79756 2.22542 -1.92770 -0.24225 1.71188 -1.95054 -0.27358 -2.23126 1.55027 1.78320 -0.24605 2.02925 1.70842 -0.24753 0.28651 -2.04572 -1.82006 2.13089 -1.91559 0.23747 2.73064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.006208 0.001376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.249585e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 936.2710203014 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288216764 0.000000 1.426518 0.000000 1.415785 2.297932 0.000000 1.367916 2.325110 2.301805 0.000000 1.505147 2.339985 2.386176 2.343416 0.000000 2.117629 2.491781 2.733442 3.226088 1.011485 0.000000 2.180763 3.300432 2.656947 2.746743 1.058918 1.660951 0.000000 2.844849 1.856578 4.029210 3.383237 2.979496 2.966074 4.020712 0.000000 3.989731 5.332693 3.325924 3.773638 4.346229 5.023664 3.738619 6.795239 0.000000 3.430998 4.658565 3.493244 3.810571 2.487121 2.877504 1.434670 5.450578 3.347129 0.000000 3.910088 4.984079 3.839797 4.538842 2.841332 2.888867 1.926281 5.733972 3.990085 0.980528 0.000000 3.471071 3.415772 3.739458 4.720778 2.602202 1.592914 3.047466 3.666936 6.197972 3.905289 3.518465 0.000000 3.955581 3.642276 4.463563 5.127857 3.065723 2.103987 3.650867 3.392976 7.022774 4.609124 4.269440 0.988823 0.000000 3.462142 4.793654 3.200805 3.748176 2.921119 3.393044 1.953937 5.865148 2.433659 0.981253 1.586804 4.435576 5.233846 0.000000 3.410858 3.151562 3.447445 4.755356 2.961923 2.042376 3.507028 3.694075 6.221554 4.410300 4.064687 0.983864 1.582731 4.763346 0.000000 3.698129 2.810114 4.914592 4.177099 3.542333 3.429194 4.531699 0.971333 7.577741 5.921810 6.153418 3.938489 3.435944 6.453760 4.107586 0.000000 3.880363 3.250156 5.222225 4.073321 3.649771 3.745476 4.547076 1.539894 7.560965 5.892648 6.231674 4.498116 4.038954 6.456145 4.794673 0.962327 0.000000 3.588530 4.910273 2.799140 3.701998 3.792993 4.336427 3.155202 6.386211 0.962088 2.737707 3.235230 5.382204 6.250651 1.798284 5.399621 7.154256 7.224350 0.000000 2.832645 4.071465 1.883530 3.080830 3.318814 3.841315 2.933763 5.662141 1.543529 2.967840 3.443226 4.897839 5.746066 2.201977 4.794216 6.486397 6.628188 0.970932 0.000000 3.453219 2.869929 3.124966 4.760989 3.770250 3.173651 4.424077 3.922565 6.266269 5.395231 5.216520 2.733673 3.181923 5.468086 1.784210 4.570728 5.352585 5.530216 4.727519 0.000000 3.632821 3.327855 2.917909 4.894167 4.076119 3.591230 4.563570 4.667137 5.840000 5.358064 5.170772 3.273625 3.903155 5.271091 2.362967 5.391071 6.114577 5.094939 4.302639 0.963153 0.000000 2.752085 1.982052 2.626569 3.981557 3.341047 2.945696 4.120516 3.205860 5.926406 5.245483 5.241724 2.967646 3.346062 5.302147 2.183794 3.968937 4.703271 5.291315 4.419904 0.969540 1.529960 0.000000 4.840497 4.218388 5.668204 5.799518 4.034610 3.295793 4.768399 3.164293 8.309196 5.856986 5.648532 2.677931 1.710196 6.566810 3.108427 2.731122 3.320079 7.629457 7.090635 4.323399 5.197550 4.299158 0.000000 4.372906 3.634074 5.362649 5.199965 3.743868 3.192422 4.603318 2.299378 8.057628 5.835621 5.789738 3.015488 2.191890 6.502242 3.355168 1.759458 2.380614 7.460618 6.869047 4.316460 5.208617 4.074765 0.983083 0.000000 5.622271 4.842240 6.395242 6.603904 4.932477 4.166336 5.693234 3.721274 9.170773 6.779012 6.528327 3.368653 2.397119 7.468518 3.633679 3.213863 3.876466 8.475700 7.899113 4.661945 5.575946 4.712633 0.961193 1.561576 0.000000 4.709246 5.397790 4.556217 5.685878 3.581772 3.073208 3.084472 5.985834 5.474279 2.739917 1.807973 2.780535 3.510137 3.255931 3.346859 6.292772 6.577573 4.589946 4.613588 4.764080 4.787626 5.094564 5.031578 5.459113 5.769123 0.000000 4.300763 4.765635 4.267521 5.405995 3.184460 2.458107 2.980729 5.239799 5.784016 3.101602 2.334992 1.840175 2.561042 3.663542 2.455782 5.516266 5.890997 4.894366 4.724906 4.013732 4.183028 4.366004 4.134812 4.590783 4.844763 0.977418 0.000000 5.611332 6.240959 5.512352 6.569964 4.401364 3.847014 3.907068 6.665424 6.312733 3.465735 2.514254 3.349566 3.915211 4.039499 3.981394 6.867963 7.140178 5.445896 5.537198 5.496847 5.561112 5.894832 5.307251 5.856181 5.982203 0.960914 1.558381 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4601,-1.3937,-.0667;-.8102,-1.7745,.459;1.3206,-1.1269,1.0254;.9878,-2.3389,-.903;.2219,-.125,-.8409;-.3571,.54,-.3452;1.094,.3955,-1.1403;-2.3166,-1.6695,-.621;4.4273,-.9798,-.153;2.2356,1.229,-1.3861;2.0042,2.0843,-.966;-1.1591,1.6231,.5039;-2.0874,1.6236,.1632;2.9801,.8359,-.8822;-1.1858,1.2108,1.3968;-3.0715,-1.3889,-1.1641;-2.857,-1.6574,-2.063;3.8633,-.289,.208;3.1251,-.7465,.6422;-1.0648,-.0009,2.7009;-.2449,.017,3.206;-1.0167,-.8194,2.1834;-3.5684,1.2366,-.5995;-3.499,.289,-.8519;-4.4399,1.3592,-.2132;.9963,3.285,-.0653;.1399,2.8876,.1878;.8234,4.2011,-.298; 0.6268871 0.4394227 0.3503120 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.507686424070 -936.507686424 1 9.336496530470e+02 -4.093483606952e+03 1.287084068856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.37% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.80D+00 1.97D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.75D-02 2.56D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-04 1.28D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.55D-07 4.26D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.47D-10 1.61D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.78D-13 4.54D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.62D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.867 -1.544 84.876 -0.676 0.640 76.431 102.360 -2.138 98.914 -1.331 1.533 93.974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13231.600S Fri May 5 11:57:20 2023 -24.67057 -24.66033 -24.64763 -19.17403 -19.15095 -19.14844 -19.14658 -19.14428 -19.14072 -19.14068 -19.13794 -6.87921 -1.21878 -1.17788 -1.16928 -1.07658 -1.04636 -1.04127 -1.03807 -1.03410 -1.03005 -1.02277 -1.01667 -0.60479 -0.59173 -0.56943 -0.56669 -0.56212 -0.56151 -0.55606 -0.55197 -0.55014 -0.53719 -0.51757 -0.50832 -0.45882 -0.45317 -0.43885 -0.43519 -0.43072 -0.42479 -0.41822 -0.41028 -0.40492 -0.39614 -0.39026 -0.38924 -0.38440 -0.37639 -0.35378 -0.34380 -0.34241 -0.34154 -0.33619 -0.33562 -0.33338 -0.01827 0.00180 0.01293 0.01805 0.03555 0.05414 0.06907 0.08114 0.08440 0.09257 0.09883 0.11341 0.11795 0.12487 0.13398 0.13766 0.13910 0.14783 0.15134 0.15258 0.15477 0.16435 0.17200 0.17843 0.18238 0.18611 0.19262 0.19956 0.20264 0.20939 0.21970 0.22204 0.22628 0.23189 0.23601 0.24391 0.24828 0.25080 0.25385 0.26251 0.26643 0.27050 0.27621 0.27818 0.28290 0.28362 0.29278 0.29828 0.30855 0.31075 0.32551 0.33009 0.33661 0.34519 0.35218 0.35952 0.37026 0.37398 0.38888 0.40004 0.40811 0.44142 0.44927 0.46371 0.47377 0.48508 0.49098 0.49270 0.50648 0.50796 0.51601 0.53074 0.54076 0.55276 0.56375 0.57419 0.57822 0.58024 0.59588 0.60332 0.61062 0.61345 0.62751 0.63342 0.65358 0.67225 0.70774 0.77917 0.91821 0.92647 0.93346 0.94238 0.94735 0.95563 0.96494 0.97013 0.98509 0.99494 0.99584 1.01002 1.02436 1.03266 1.04235 1.04669 1.04818 1.06205 1.06710 1.07306 1.08635 1.09388 1.09825 1.11708 1.13167 1.17935 1.21612 1.23831 1.24559 1.25728 1.26644 1.27804 1.28349 1.29434 1.30004 1.30500 1.31977 1.32600 1.33632 1.35682 1.36101 1.36572 1.38371 1.38698 1.39457 1.40537 1.41660 1.42225 1.43603 1.44868 1.45181 1.45450 1.47124 1.47540 1.48461 1.50195 1.51663 1.54966 1.56561 1.57020 1.58481 1.59290 1.59875 1.61540 1.63147 1.64836 1.67036 1.67993 1.70080 1.72051 1.73035 1.73711 1.75219 1.76868 1.79712 1.83611 1.87647 1.93461 1.99147 2.00395 2.01208 2.01406 2.01761 2.04009 2.04349 2.12413 2.15462 2.19261 2.21418 2.24805 2.25634 2.27744 2.29485 2.29704 2.31641 2.33423 2.36497 2.39274 2.40193 2.43913 2.45964 2.46433 2.49856 2.51536 2.55682 2.64938 2.65099 2.66347 2.67427 2.69598 2.71323 2.73689 2.76849 2.81681 2.85708 2.91666 3.07275 3.07662 3.08772 3.09108 3.10446 3.10747 3.11158 3.13121 3.14052 3.14343 3.16348 3.17242 3.19069 3.21424 3.24673 3.27236 3.28377 3.29301 3.29927 3.30373 3.31463 3.32659 3.33897 3.44827 3.61360 3.66490 3.68104 3.69446 3.70649 3.71426 3.72213 3.76626 3.77241 3.80059 3.80399 3.81038 3.83265 3.83753 3.86464 3.86953 3.87609 3.88736 3.89107 3.89171 3.90478 3.92069 3.94254 3.95270 3.97097 4.07371 4.23416 4.25646 4.37519 4.63158 4.65106 4.95165 4.96252 4.97297 4.97907 4.99035 5.00751 5.05908 5.12615 5.32538 5.35754 5.35995 5.37172 5.38234 5.39466 5.46360 5.53625 5.59966 5.61863 5.62553 5.64195 5.64853 5.65439 5.66915 5.77804 6.31468 6.34914 6.37677 6.40836 6.44283 6.47308 6.50099 6.60847 6.68412 14.54758 49.85830 49.85988 49.87243 49.87567 49.88728 49.89575 49.92410 49.96529 66.82292 66.83537 66.85522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.821299 -0.402853 -0.375887 -0.293979 -0.846430 0.499619 0.559983 0.289248 0.270770 -0.709026 0.386140 -0.892890 0.471981 0.394452 0.426988 -0.568700 0.265062 -0.575020 0.281466 -0.541108 0.259393 0.281330 -0.680774 0.397625 0.281150 -0.658040 0.366761 0.291439 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.821299 -0.402853 -0.375887 -0.293979 0.213171 0.071566 0.006080 -0.014390 -0.022784 -0.000384 -0.002000 0.000159 0.00000 -4.65165875e-01 7.18620438e-01 1.73484211e-01 9.08673587e+01 -1.54431539e+00 8.48758678e+01 -6.76085153e-01 6.40087730e-01 7.64306636e+01 -2.1246 0.0007 0.0007 0.0008 3.8208 5.2100 25.4807 31.6988 36.5950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4800 31.6965 36.5944 39.9115 53.1406 58.1755 61.7749 86.8315 96.7927 107.9209 129.3206 143.1135 162.4258 179.2006 192.6484 199.9338 204.5222 210.1641 228.4829 239.3082 248.4634 255.6883 265.4298 283.6078 285.8807 314.6531 346.2523 359.8935 375.4040 378.5355 406.5840 444.3906 466.5059 490.9872 500.0647 521.9095 561.7371 588.4075 598.3191 634.3885 643.0296 738.5323 759.5038 799.3143 854.2541 879.6023 897.9582 941.6781 960.8517 998.0692 1079.9775 1140.9522 1272.7866 1392.0519 1631.1725 1637.6123 1641.7114 1645.5917 1655.8386 1660.9145 1697.0630 1803.5655 2196.3432 2930.3863 3350.8901 3449.7415 3478.0180 3497.9859 3534.8832 3590.7413 3702.6414 3711.3822 3741.2271 3874.9732 3882.0962 3886.1198 3889.1243 3894.9139 5.7257 5.2306 7.3939 4.5513 4.7438 5.4736 5.4152 7.4419 7.5871 7.2851 3.4340 5.5881 5.1013 5.6560 1.4102 2.8567 1.4101 1.1941 2.8324 1.6545 3.9976 4.3081 2.9005 1.5223 8.1627 4.6311 1.1998 1.3832 1.3401 2.9108 3.6962 1.0676 1.1369 4.6139 4.2467 7.3884 1.2184 1.1810 1.1003 1.0649 1.0542 6.9268 1.1216 1.0503 1.0630 1.0756 1.0652 2.5472 1.4919 6.7834 1.1003 4.0028 1.2046 1.1417 1.0810 1.0815 1.0769 1.0801 1.0698 1.0743 1.0686 1.0634 1.1097 1.0703 1.0658 1.0646 1.0682 1.0482 1.0808 1.0619 1.0555 1.0548 1.0530 1.0739 1.0724 1.0732 1.0678 1.0694 0.0022 0.0031 0.0058 0.0043 0.0079 0.0109 0.0122 0.0331 0.0419 0.0500 0.0338 0.0674 0.0793 0.1070 0.0308 0.0673 0.0348 0.0311 0.0871 0.0558 0.1454 0.1659 0.1204 0.0721 0.3931 0.2701 0.0847 0.1056 0.1113 0.2457 0.3600 0.1242 0.1458 0.6553 0.6257 1.1857 0.2265 0.2409 0.2321 0.2525 0.2568 2.2260 0.3812 0.3954 0.4570 0.4903 0.5061 1.3308 0.8115 3.9812 0.7561 3.0700 1.1497 1.3035 1.6947 1.7088 1.7100 1.7233 1.7281 1.7462 1.8132 2.0380 3.1540 5.4153 7.0511 7.4645 7.6131 7.5567 7.9572 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2641,-1.3695,-.2968;1.1142,-.9266,-1.3533;-1.059,-1.4257,-.7976;.6557,-2.5722,.2241;.3525,-.3142,.7728;.2836,.6271,.4088;-.3631,-.3926,1.5493;2.7815,-.2166,-.9499;-2.8894,-3.1436,1.3841;-1.4339,-.3449,2.503;-1.8038,.5578,2.4047;.042,2.0921,-.168;.9274,2.5293,-.2186;-2.1103,-.9847,2.1933;-.2363,1.909,-1.0937;3.5297,.3286,-.6557;3.931,-.1552,.0729;-2.9106,-2.2109,1.1493;-2.3911,-2.129,.3331;-.5293,1.0498,-2.6297;-1.4233,.7122,-2.7497;.0168,.2589,-2.5016;2.6029,2.8684,-.2688;3.0466,2.0021,-.4075;3.0244,3.4957,-.8627;-1.9598,2.2383,1.7563;-1.2802,2.4033,1.0735;-2.0629,3.0541,2.2535; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF98 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 936.2710203014 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288216764 0.000000 1.426518 0.000000 1.415785 2.297932 0.000000 1.367916 2.325110 2.301805 0.000000 1.505147 2.339985 2.386176 2.343416 0.000000 2.117629 2.491781 2.733442 3.226088 1.011485 0.000000 2.180763 3.300432 2.656947 2.746743 1.058918 1.660951 0.000000 2.844849 1.856578 4.029210 3.383237 2.979496 2.966074 4.020712 0.000000 3.989731 5.332693 3.325924 3.773638 4.346229 5.023664 3.738619 6.795239 0.000000 3.430998 4.658565 3.493244 3.810571 2.487121 2.877504 1.434670 5.450578 3.347129 0.000000 3.910088 4.984079 3.839797 4.538842 2.841332 2.888867 1.926281 5.733972 3.990085 0.980528 0.000000 3.471071 3.415772 3.739458 4.720778 2.602202 1.592914 3.047466 3.666936 6.197972 3.905289 3.518465 0.000000 3.955581 3.642276 4.463563 5.127857 3.065723 2.103987 3.650867 3.392976 7.022774 4.609124 4.269440 0.988823 0.000000 3.462142 4.793654 3.200805 3.748176 2.921119 3.393044 1.953937 5.865148 2.433659 0.981253 1.586804 4.435576 5.233846 0.000000 3.410858 3.151562 3.447445 4.755356 2.961923 2.042376 3.507028 3.694075 6.221554 4.410300 4.064687 0.983864 1.582731 4.763346 0.000000 3.698129 2.810114 4.914592 4.177099 3.542333 3.429194 4.531699 0.971333 7.577741 5.921810 6.153418 3.938489 3.435944 6.453760 4.107586 0.000000 3.880363 3.250156 5.222225 4.073321 3.649771 3.745476 4.547076 1.539894 7.560965 5.892648 6.231674 4.498116 4.038954 6.456145 4.794673 0.962327 0.000000 3.588530 4.910273 2.799140 3.701998 3.792993 4.336427 3.155202 6.386211 0.962088 2.737707 3.235230 5.382204 6.250651 1.798284 5.399621 7.154256 7.224350 0.000000 2.832645 4.071465 1.883530 3.080830 3.318814 3.841315 2.933763 5.662141 1.543529 2.967840 3.443226 4.897839 5.746066 2.201977 4.794216 6.486397 6.628188 0.970932 0.000000 3.453219 2.869929 3.124966 4.760989 3.770250 3.173651 4.424077 3.922565 6.266269 5.395231 5.216520 2.733673 3.181923 5.468086 1.784210 4.570728 5.352585 5.530216 4.727519 0.000000 3.632821 3.327855 2.917909 4.894167 4.076119 3.591230 4.563570 4.667137 5.840000 5.358064 5.170772 3.273625 3.903155 5.271091 2.362967 5.391071 6.114577 5.094939 4.302639 0.963153 0.000000 2.752085 1.982052 2.626569 3.981557 3.341047 2.945696 4.120516 3.205860 5.926406 5.245483 5.241724 2.967646 3.346062 5.302147 2.183794 3.968937 4.703271 5.291315 4.419904 0.969540 1.529960 0.000000 4.840497 4.218388 5.668204 5.799518 4.034610 3.295793 4.768399 3.164293 8.309196 5.856986 5.648532 2.677931 1.710196 6.566810 3.108427 2.731122 3.320079 7.629457 7.090635 4.323399 5.197550 4.299158 0.000000 4.372906 3.634074 5.362649 5.199965 3.743868 3.192422 4.603318 2.299378 8.057628 5.835621 5.789738 3.015488 2.191890 6.502242 3.355168 1.759458 2.380614 7.460618 6.869047 4.316460 5.208617 4.074765 0.983083 0.000000 5.622271 4.842240 6.395242 6.603904 4.932477 4.166336 5.693234 3.721274 9.170773 6.779012 6.528327 3.368653 2.397119 7.468518 3.633679 3.213863 3.876466 8.475700 7.899113 4.661945 5.575946 4.712633 0.961193 1.561576 0.000000 4.709246 5.397790 4.556217 5.685878 3.581772 3.073208 3.084472 5.985834 5.474279 2.739917 1.807973 2.780535 3.510137 3.255931 3.346859 6.292772 6.577573 4.589946 4.613588 4.764080 4.787626 5.094564 5.031578 5.459113 5.769123 0.000000 4.300763 4.765635 4.267521 5.405995 3.184460 2.458107 2.980729 5.239799 5.784016 3.101602 2.334992 1.840175 2.561042 3.663542 2.455782 5.516266 5.890997 4.894366 4.724906 4.013732 4.183028 4.366004 4.134812 4.590783 4.844763 0.977418 0.000000 5.611332 6.240959 5.512352 6.569964 4.401364 3.847014 3.907068 6.665424 6.312733 3.465735 2.514254 3.349566 3.915211 4.039499 3.981394 6.867963 7.140178 5.445896 5.537198 5.496847 5.561112 5.894832 5.307251 5.856181 5.982203 0.960914 1.558381 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4601,-1.3937,-.0667;-.8102,-1.7745,.459;1.3206,-1.1269,1.0254;.9878,-2.3389,-.903;.2219,-.125,-.8409;-.3571,.54,-.3452;1.094,.3955,-1.1403;-2.3166,-1.6695,-.621;4.4273,-.9798,-.153;2.2356,1.229,-1.3861;2.0042,2.0843,-.966;-1.1591,1.6231,.5039;-2.0874,1.6236,.1632;2.9801,.8359,-.8822;-1.1858,1.2108,1.3968;-3.0715,-1.3889,-1.1641;-2.857,-1.6574,-2.063;3.8633,-.289,.208;3.1251,-.7465,.6422;-1.0648,-.0009,2.7009;-.2449,.017,3.206;-1.0167,-.8194,2.1834;-3.5684,1.2366,-.5995;-3.499,.289,-.8519;-4.4399,1.3592,-.2132;.9963,3.285,-.0653;.1399,2.8876,.1878;.8234,4.2011,-.298; 0.6268871 0.4394227 0.3503120 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.507686424073 -936.507686424 1 9.336496400463e+02 -4.093483602317e+03 1.287084077222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT122.700S Fri May 5 11:57:36 2023 -24.67057 -24.66033 -24.64763 -19.17403 -19.15095 -19.14844 -19.14658 -19.14428 -19.14072 -19.14068 -19.13794 -6.87921 -1.21878 -1.17788 -1.16928 -1.07658 -1.04636 -1.04127 -1.03807 -1.03410 -1.03005 -1.02277 -1.01667 -0.60479 -0.59173 -0.56943 -0.56669 -0.56212 -0.56151 -0.55606 -0.55197 -0.55014 -0.53719 -0.51757 -0.50832 -0.45882 -0.45317 -0.43885 -0.43519 -0.43072 -0.42479 -0.41822 -0.41028 -0.40492 -0.39614 -0.39026 -0.38924 -0.38440 -0.37639 -0.35378 -0.34380 -0.34241 -0.34154 -0.33619 -0.33562 -0.33338 -0.01827 0.00180 0.01293 0.01805 0.03555 0.05414 0.06907 0.08114 0.08440 0.09257 0.09883 0.11341 0.11795 0.12487 0.13398 0.13766 0.13910 0.14783 0.15134 0.15258 0.15477 0.16435 0.17201 0.17843 0.18238 0.18611 0.19262 0.19956 0.20264 0.20939 0.21970 0.22204 0.22628 0.23189 0.23601 0.24391 0.24828 0.25080 0.25385 0.26251 0.26643 0.27050 0.27621 0.27818 0.28290 0.28362 0.29278 0.29828 0.30855 0.31075 0.32551 0.33009 0.33661 0.34519 0.35218 0.35952 0.37026 0.37398 0.38888 0.40004 0.40811 0.44142 0.44927 0.46371 0.47377 0.48508 0.49098 0.49270 0.50648 0.50796 0.51601 0.53074 0.54076 0.55276 0.56375 0.57419 0.57822 0.58024 0.59588 0.60332 0.61062 0.61345 0.62751 0.63342 0.65358 0.67225 0.70774 0.77917 0.91821 0.92647 0.93346 0.94238 0.94735 0.95563 0.96494 0.97013 0.98509 0.99494 0.99584 1.01002 1.02436 1.03266 1.04235 1.04669 1.04818 1.06205 1.06710 1.07306 1.08635 1.09388 1.09825 1.11708 1.13167 1.17935 1.21612 1.23831 1.24559 1.25728 1.26644 1.27804 1.28349 1.29434 1.30004 1.30500 1.31977 1.32600 1.33632 1.35682 1.36101 1.36572 1.38371 1.38698 1.39457 1.40537 1.41660 1.42225 1.43603 1.44868 1.45181 1.45450 1.47124 1.47540 1.48461 1.50195 1.51663 1.54966 1.56561 1.57020 1.58481 1.59290 1.59875 1.61540 1.63147 1.64836 1.67036 1.67993 1.70080 1.72051 1.73035 1.73711 1.75219 1.76868 1.79712 1.83611 1.87647 1.93461 1.99147 2.00395 2.01208 2.01406 2.01761 2.04009 2.04349 2.12413 2.15462 2.19261 2.21418 2.24805 2.25634 2.27744 2.29485 2.29704 2.31641 2.33423 2.36497 2.39274 2.40193 2.43913 2.45964 2.46433 2.49856 2.51536 2.55682 2.64938 2.65099 2.66347 2.67427 2.69598 2.71323 2.73689 2.76849 2.81681 2.85708 2.91666 3.07275 3.07662 3.08772 3.09108 3.10446 3.10747 3.11158 3.13121 3.14052 3.14343 3.16348 3.17242 3.19069 3.21424 3.24673 3.27236 3.28377 3.29301 3.29927 3.30373 3.31463 3.32659 3.33897 3.44827 3.61360 3.66490 3.68104 3.69446 3.70649 3.71426 3.72213 3.76626 3.77241 3.80059 3.80399 3.81038 3.83265 3.83753 3.86464 3.86953 3.87609 3.88736 3.89107 3.89171 3.90478 3.92069 3.94254 3.95270 3.97097 4.07371 4.23416 4.25646 4.37519 4.63158 4.65106 4.95165 4.96252 4.97297 4.97907 4.99035 5.00751 5.05908 5.12615 5.32538 5.35754 5.35995 5.37172 5.38234 5.39466 5.46360 5.53625 5.59966 5.61863 5.62553 5.64195 5.64853 5.65439 5.66915 5.77804 6.31468 6.34914 6.37677 6.40836 6.44283 6.47308 6.50099 6.60847 6.68412 14.54758 49.85830 49.85988 49.87243 49.87567 49.88728 49.89575 49.92410 49.96529 66.82292 66.83537 66.85522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.821299 -0.402853 -0.375887 -0.293979 -0.846430 0.499618 0.559983 0.289248 0.270770 -0.709026 0.386140 -0.892890 0.471981 0.394452 0.426988 -0.568700 0.265062 -0.575019 0.281465 -0.541107 0.259393 0.281330 -0.680774 0.397625 0.281150 -0.658040 0.366761 0.291439 -0.00000 -1.1823 1.8266 0.4410 2.2201 -66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975 4.2285 -0.1248 -4.1036 -5.5028 2.7525 0.7975 -12.2809 57.8386 10.5678 2.8044 -16.4867 -11.9954 -4.3428 -16.1771 -4.8988 -12.5120 -1646.9300 -964.6312 -572.8527 -245.7505 -76.3418 22.5895 -45.1201 95.7028 31.1116 -522.8828 -477.5916 -305.9053 35.2950 -4.5372 23.1048 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5076864 RMSD=2.273e-09 Dipole=-0.0113516,0.8728526,-0.0298602 Quadrupole=0.442366,4.1560169,-4.5983829,3.338194,0.6500495,0.0648633 PG=C01 [X(B1F3H16O8)] 0 0.2640881368 -1.3694648418 -0.2968034781 0 1.1141842544 -0.9266502908 -1.3533091558 0 -1.058971646 -1.42571972 -0.7975970691 0 0.6557024044 -2.5721707577 0.2240916485 0 0.3524894442 -0.3141593733 0.772767996 0 0.2835689317 0.6270544862 0.4088064323 0 -0.3631497745 -0.3926408791 1.5493045411 0 2.7815047218 -0.216563161 -0.9499496456 0 -2.8894471746 -3.1436065469 1.3841443888 0 -1.4338624973 -0.3449173317 2.5030202228 0 -1.8037889692 0.5578166445 2.4047260706 0 0.0419771737 2.0920951609 -0.167963091 0 0.927444068 2.5293117542 -0.2185721279 0 -2.1103460078 -0.9846655184 2.1932612269 0 -0.2363456163 1.9090190753 -1.0937102486 0 3.5296499929 0.3286020025 -0.6557378565 0 3.9309986709 -0.1552482897 0.0728783598 0 -2.9105675809 -2.2108660561 1.1492777847 0 -2.3911399792 -2.1290107968 0.3330648195 0 -0.5292708505 1.0497912683 -2.6297200439 0 -1.4233037107 0.7121963627 -2.7497165902 0 0.0167552873 0.2589392112 -2.5015928554 0 2.6029342281 2.8683920138 -0.2688379548 0 3.0465873646 2.0021433371 -0.4075385298 0 3.0244124956 3.4957488879 -0.862699908 0 -1.9597860335 2.2383013762 1.7563404086 0 -1.2801597871 2.4033353056 1.0735389904 0 -2.0629158679 3.0541057215 2.2535150021 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2641,-1.3695,-.2968;1.1142,-.9266,-1.3533;-1.059,-1.4257,-.7976;.6557,-2.5722,.2241;.3525,-.3142,.7728;.2836,.6271,.4088;-.3631,-.3926,1.5493;2.7815,-.2166,-.9499;-2.8894,-3.1436,1.3841;-1.4339,-.3449,2.503;-1.8038,.5578,2.4047;.042,2.0921,-.168;.9274,2.5293,-.2186;-2.1103,-.9847,2.1933;-.2363,1.909,-1.0937;3.5297,.3286,-.6557;3.931,-.1552,.0729;-2.9106,-2.2109,1.1493;-2.3911,-2.129,.3331;-.5293,1.0498,-2.6297;-1.4233,.7122,-2.7497;.0168,.2589,-2.5016;2.6029,2.8684,-.2688;3.0466,2.0021,-.4075;3.0244,3.4957,-.8627;-1.9598,2.2383,1.7563;-1.2802,2.4033,1.0735;-2.0629,3.0541,2.2535; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF98 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 936.2710203014 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288216764 0.000000 1.426518 0.000000 1.415785 2.297932 0.000000 1.367916 2.325110 2.301805 0.000000 1.505147 2.339985 2.386176 2.343416 0.000000 2.117629 2.491781 2.733442 3.226088 1.011485 0.000000 2.180763 3.300432 2.656947 2.746743 1.058918 1.660951 0.000000 2.844849 1.856578 4.029210 3.383237 2.979496 2.966074 4.020712 0.000000 3.989731 5.332693 3.325924 3.773638 4.346229 5.023664 3.738619 6.795239 0.000000 3.430998 4.658565 3.493244 3.810571 2.487121 2.877504 1.434670 5.450578 3.347129 0.000000 3.910088 4.984079 3.839797 4.538842 2.841332 2.888867 1.926281 5.733972 3.990085 0.980528 0.000000 3.471071 3.415772 3.739458 4.720778 2.602202 1.592914 3.047466 3.666936 6.197972 3.905289 3.518465 0.000000 3.955581 3.642276 4.463563 5.127857 3.065723 2.103987 3.650867 3.392976 7.022774 4.609124 4.269440 0.988823 0.000000 3.462142 4.793654 3.200805 3.748176 2.921119 3.393044 1.953937 5.865148 2.433659 0.981253 1.586804 4.435576 5.233846 0.000000 3.410858 3.151562 3.447445 4.755356 2.961923 2.042376 3.507028 3.694075 6.221554 4.410300 4.064687 0.983864 1.582731 4.763346 0.000000 3.698129 2.810114 4.914592 4.177099 3.542333 3.429194 4.531699 0.971333 7.577741 5.921810 6.153418 3.938489 3.435944 6.453760 4.107586 0.000000 3.880363 3.250156 5.222225 4.073321 3.649771 3.745476 4.547076 1.539894 7.560965 5.892648 6.231674 4.498116 4.038954 6.456145 4.794673 0.962327 0.000000 3.588530 4.910273 2.799140 3.701998 3.792993 4.336427 3.155202 6.386211 0.962088 2.737707 3.235230 5.382204 6.250651 1.798284 5.399621 7.154256 7.224350 0.000000 2.832645 4.071465 1.883530 3.080830 3.318814 3.841315 2.933763 5.662141 1.543529 2.967840 3.443226 4.897839 5.746066 2.201977 4.794216 6.486397 6.628188 0.970932 0.000000 3.453219 2.869929 3.124966 4.760989 3.770250 3.173651 4.424077 3.922565 6.266269 5.395231 5.216520 2.733673 3.181923 5.468086 1.784210 4.570728 5.352585 5.530216 4.727519 0.000000 3.632821 3.327855 2.917909 4.894167 4.076119 3.591230 4.563570 4.667137 5.840000 5.358064 5.170772 3.273625 3.903155 5.271091 2.362967 5.391071 6.114577 5.094939 4.302639 0.963153 0.000000 2.752085 1.982052 2.626569 3.981557 3.341047 2.945696 4.120516 3.205860 5.926406 5.245483 5.241724 2.967646 3.346062 5.302147 2.183794 3.968937 4.703271 5.291315 4.419904 0.969540 1.529960 0.000000 4.840497 4.218388 5.668204 5.799518 4.034610 3.295793 4.768399 3.164293 8.309196 5.856986 5.648532 2.677931 1.710196 6.566810 3.108427 2.731122 3.320079 7.629457 7.090635 4.323399 5.197550 4.299158 0.000000 4.372906 3.634074 5.362649 5.199965 3.743868 3.192422 4.603318 2.299378 8.057628 5.835621 5.789738 3.015488 2.191890 6.502242 3.355168 1.759458 2.380614 7.460618 6.869047 4.316460 5.208617 4.074765 0.983083 0.000000 5.622271 4.842240 6.395242 6.603904 4.932477 4.166336 5.693234 3.721274 9.170773 6.779012 6.528327 3.368653 2.397119 7.468518 3.633679 3.213863 3.876466 8.475700 7.899113 4.661945 5.575946 4.712633 0.961193 1.561576 0.000000 4.709246 5.397790 4.556217 5.685878 3.581772 3.073208 3.084472 5.985834 5.474279 2.739917 1.807973 2.780535 3.510137 3.255931 3.346859 6.292772 6.577573 4.589946 4.613588 4.764080 4.787626 5.094564 5.031578 5.459113 5.769123 0.000000 4.300763 4.765635 4.267521 5.405995 3.184460 2.458107 2.980729 5.239799 5.784016 3.101602 2.334992 1.840175 2.561042 3.663542 2.455782 5.516266 5.890997 4.894366 4.724906 4.013732 4.183028 4.366004 4.134812 4.590783 4.844763 0.977418 0.000000 5.611332 6.240959 5.512352 6.569964 4.401364 3.847014 3.907068 6.665424 6.312733 3.465735 2.514254 3.349566 3.915211 4.039499 3.981394 6.867963 7.140178 5.445896 5.537198 5.496847 5.561112 5.894832 5.307251 5.856181 5.982203 0.960914 1.558381 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4601,-1.3937,-.0667;-.8102,-1.7745,.459;1.3206,-1.1269,1.0254;.9878,-2.3389,-.903;.2219,-.125,-.8409;-.3571,.54,-.3452;1.094,.3955,-1.1403;-2.3166,-1.6695,-.621;4.4273,-.9798,-.153;2.2356,1.229,-1.3861;2.0042,2.0843,-.966;-1.1591,1.6231,.5039;-2.0874,1.6236,.1632;2.9801,.8359,-.8822;-1.1858,1.2108,1.3968;-3.0715,-1.3889,-1.1641;-2.857,-1.6574,-2.063;3.8633,-.289,.208;3.1251,-.7465,.6422;-1.0648,-.0009,2.7009;-.2449,.017,3.206;-1.0167,-.8194,2.1834;-3.5684,1.2366,-.5995;-3.499,.289,-.8519;-4.4399,1.3592,-.2132;.9963,3.285,-.0653;.1399,2.8876,.1878;.8234,4.2011,-.298; 0.6268871 0.4394227 0.3503120 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.72D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.507686424073 -936.507686424 1 9.336496400463e+02 -4.093483602317e+03 1.287084077222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7939 159.08 0.0288 0.000 54 57 0.39363 54 58 -0.12353 55 58 -0.11338 56 57 0.48060 56 58 0.15496 -936.221266250 2 Singlet-A 7.8135 158.68 0.0086 0.000 54 57 0.39930 54 58 -0.13944 54 61 0.10837 55 57 0.41165 56 57 -0.24646 56 58 -0.18981 3 Singlet-A 7.8572 157.80 0.0025 0.000 51 57 -0.19311 52 57 -0.20230 53 57 -0.16531 54 57 -0.31150 55 57 0.40740 55 60 0.14791 56 57 0.22401 4 Singlet-A 7.8720 157.50 0.1090 0.000 52 57 0.22191 52 59 -0.10852 53 57 0.55379 53 59 -0.10678 55 57 0.20753 56 57 0.15070 5 Singlet-A 7.8983 156.98 0.0775 0.000 51 57 0.26534 51 58 -0.20721 52 57 0.44194 52 58 -0.10231 53 57 -0.25052 53 58 0.12292 55 57 0.17244 55 60 0.10763 56 58 0.12986 6 Singlet-A 8.0284 154.43 0.0426 0.000 51 57 0.48624 51 58 0.12265 52 57 -0.26765 52 58 -0.17510 53 58 0.10018 56 57 0.23413 56 58 -0.12919 7 Singlet-A 8.2564 150.17 0.0329 0.000 50 57 0.65251 52 58 0.10128 53 57 -0.10989 8 Singlet-A 8.3806 147.94 0.0037 0.000 51 57 0.20846 52 57 -0.22200 53 57 0.10103 55 57 0.10880 56 57 -0.25229 56 58 0.48417 56 59 0.21165 9 Singlet-A 8.5305 145.34 0.0086 0.000 54 57 0.24459 54 58 0.49107 54 59 -0.10979 54 61 -0.18843 55 58 0.28181 56 58 0.12567 10 Singlet-A 8.5421 145.14 0.0151 0.000 52 58 -0.10244 54 58 -0.25173 54 60 -0.14213 55 57 -0.25021 55 58 0.30317 55 60 0.39109 55 61 -0.10097 56 58 0.14045 11 Singlet-A 8.5849 144.42 0.0038 0.000 51 57 0.23210 51 58 -0.19848 51 59 -0.10386 52 57 -0.10152 52 58 0.24968 53 58 -0.12861 54 58 0.16309 54 60 -0.10975 55 58 -0.21159 55 59 -0.11347 55 60 0.29763 55 61 -0.11904 56 58 -0.21778 12 Singlet-A 8.6308 143.65 0.0066 0.000 51 57 0.18745 51 58 0.36015 51 59 -0.11706 52 57 0.22439 52 58 0.17428 52 59 -0.15945 53 57 -0.14735 53 58 -0.31938 53 59 0.18599 55 58 0.11047 13 Singlet-A 8.7066 142.40 0.0016 0.000 50 57 -0.13886 51 58 0.12522 52 58 0.36657 52 59 -0.14448 53 57 -0.10762 53 58 0.44774 53 59 -0.17396 56 59 0.10285 14 Singlet-A 8.7179 142.22 0.0005 0.000 51 58 -0.30819 52 58 0.16704 52 59 0.11711 53 58 -0.15245 54 58 -0.15330 55 58 0.45865 55 60 -0.17803 56 58 -0.17090 56 59 0.12493 15 Singlet-A 8.8091 140.75 0.0014 0.000 51 59 0.11190 52 58 -0.22071 56 58 -0.16871 56 59 0.60860 16 Singlet-A 8.8541 140.03 0.0139 0.000 54 58 0.12438 54 59 -0.32218 54 60 0.31046 54 61 0.32864 55 59 -0.14272 55 60 0.15135 55 61 0.11970 56 60 0.24529 17 Singlet-A 8.8683 139.81 0.0084 0.000 49 57 -0.21672 51 60 0.11817 54 59 0.14719 54 60 -0.19235 56 60 0.56043 18 Singlet-A 8.8941 139.40 0.0009 0.000 50 58 -0.16124 52 58 0.13243 52 59 0.19270 52 60 0.11599 53 57 0.12303 53 58 0.25630 53 59 0.38378 53 60 0.19938 54 59 -0.22391 54 60 -0.10428 55 59 -0.13902 19 Singlet-A 8.9382 138.71 0.0017 0.000 51 58 -0.15180 52 58 0.10348 54 59 -0.24854 55 59 0.59572 20 Singlet-A 8.9544 138.46 0.0212 0.000 49 57 0.59761 53 59 0.15228 53 60 -0.10654 56 60 0.22779 PT8471.600S Fri May 5 12:15:16 2023 -24.67057 -24.66033 -24.64763 -19.17403 -19.15095 -19.14844 -19.14658 -19.14428 -19.14072 -19.14068 -19.13794 -6.87921 -1.21878 -1.17788 -1.16928 -1.07658 -1.04636 -1.04127 -1.03807 -1.03410 -1.03005 -1.02277 -1.01667 -0.60479 -0.59173 -0.56943 -0.56669 -0.56212 -0.56151 -0.55606 -0.55197 -0.55014 -0.53719 -0.51757 -0.50832 -0.45882 -0.45317 -0.43885 -0.43519 -0.43072 -0.42479 -0.41822 -0.41028 -0.40492 -0.39614 -0.39026 -0.38924 -0.38440 -0.37639 -0.35378 -0.34380 -0.34241 -0.34154 -0.33619 -0.33562 -0.33338 -0.01827 0.00180 0.01293 0.01805 0.03555 0.05414 0.06907 0.08114 0.08440 0.09257 0.09883 0.11341 0.11795 0.12487 0.13398 0.13766 0.13910 0.14783 0.15134 0.15258 0.15477 0.16435 0.17201 0.17843 0.18238 0.18611 0.19262 0.19956 0.20264 0.20939 0.21970 0.22204 0.22628 0.23189 0.23601 0.24391 0.24828 0.25080 0.25385 0.26251 0.26643 0.27050 0.27621 0.27818 0.28290 0.28362 0.29278 0.29828 0.30855 0.31075 0.32551 0.33009 0.33661 0.34519 0.35218 0.35952 0.37026 0.37398 0.38888 0.40004 0.40811 0.44142 0.44927 0.46371 0.47377 0.48508 0.49098 0.49270 0.50648 0.50796 0.51601 0.53074 0.54076 0.55276 0.56375 0.57419 0.57822 0.58024 0.59588 0.60332 0.61062 0.61345 0.62751 0.63342 0.65358 0.67225 0.70774 0.77917 0.91821 0.92647 0.93346 0.94238 0.94735 0.95563 0.96494 0.97013 0.98509 0.99494 0.99584 1.01002 1.02436 1.03266 1.04235 1.04669 1.04818 1.06205 1.06710 1.07306 1.08635 1.09388 1.09825 1.11708 1.13167 1.17935 1.21612 1.23831 1.24559 1.25728 1.26644 1.27804 1.28349 1.29434 1.30004 1.30500 1.31977 1.32600 1.33632 1.35682 1.36101 1.36572 1.38371 1.38698 1.39457 1.40537 1.41660 1.42225 1.43603 1.44868 1.45181 1.45450 1.47124 1.47540 1.48461 1.50195 1.51663 1.54966 1.56561 1.57020 1.58481 1.59290 1.59875 1.61540 1.63147 1.64836 1.67036 1.67993 1.70080 1.72051 1.73035 1.73711 1.75219 1.76868 1.79712 1.83611 1.87647 1.93461 1.99147 2.00395 2.01208 2.01406 2.01761 2.04009 2.04349 2.12413 2.15462 2.19261 2.21418 2.24805 2.25634 2.27744 2.29485 2.29704 2.31641 2.33423 2.36497 2.39274 2.40193 2.43913 2.45964 2.46433 2.49856 2.51536 2.55682 2.64938 2.65099 2.66347 2.67427 2.69598 2.71323 2.73689 2.76849 2.81681 2.85708 2.91666 3.07275 3.07662 3.08772 3.09108 3.10446 3.10747 3.11158 3.13121 3.14052 3.14343 3.16348 3.17242 3.19069 3.21424 3.24673 3.27236 3.28377 3.29301 3.29927 3.30373 3.31463 3.32659 3.33897 3.44827 3.61360 3.66490 3.68104 3.69446 3.70649 3.71426 3.72213 3.76626 3.77241 3.80059 3.80399 3.81038 3.83265 3.83753 3.86464 3.86953 3.87609 3.88736 3.89107 3.89171 3.90478 3.92069 3.94254 3.95270 3.97097 4.07371 4.23416 4.25646 4.37519 4.63158 4.65106 4.95165 4.96252 4.97297 4.97907 4.99035 5.00751 5.05908 5.12615 5.32538 5.35754 5.35995 5.37172 5.38234 5.39466 5.46360 5.53625 5.59966 5.61863 5.62553 5.64195 5.64853 5.65439 5.66915 5.77804 6.31468 6.34914 6.37677 6.40836 6.44283 6.47308 6.50099 6.60847 6.68412 14.54758 49.85830 49.85988 49.87243 49.87567 49.88728 49.89575 49.92410 49.96529 66.82292 66.83537 66.85522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.821299 -0.402853 -0.375887 -0.293979 -0.846430 0.499618 0.559983 0.289248 0.270770 -0.709026 0.386140 -0.892890 0.471981 0.394452 0.426988 -0.568700 0.265062 -0.575019 0.281465 -0.541107 0.259393 0.281330 -0.680774 0.397625 0.281150 -0.658040 0.366761 0.291439 -0.00000 -1.1823 1.8266 0.4410 2.2201 -66.1578 -70.5110 -74.4898 -5.5028 2.7525 0.7975 4.2285 -0.1248 -4.1036 -5.5028 2.7525 0.7975 -12.2809 57.8386 10.5678 2.8044 -16.4867 -11.9954 -4.3428 -16.1771 -4.8988 -12.5120 -1646.9300 -964.6312 -572.8527 -245.7505 -76.3418 22.5895 -45.1201 95.7028 31.1116 -522.8828 -477.5916 -305.9053 35.2950 -4.5372 23.1048 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5076864 RMSD=2.273e-09 PG=C01 [X(B1F3H16O8)] 0 0.2640881368 -1.3694648418 -0.2968034781 0 1.1141842544 -0.9266502908 -1.3533091558 0 -1.058971646 -1.42571972 -0.7975970691 0 0.6557024044 -2.5721707577 0.2240916485 0 0.3524894442 -0.3141593733 0.772767996 0 0.2835689317 0.6270544862 0.4088064323 0 -0.3631497745 -0.3926408791 1.5493045411 0 2.7815047218 -0.216563161 -0.9499496456 0 -2.8894471746 -3.1436065469 1.3841443888 0 -1.4338624973 -0.3449173317 2.5030202228 0 -1.8037889692 0.5578166445 2.4047260706 0 0.0419771737 2.0920951609 -0.167963091 0 0.927444068 2.5293117542 -0.2185721279 0 -2.1103460078 -0.9846655184 2.1932612269 0 -0.2363456163 1.9090190753 -1.0937102486 0 3.5296499929 0.3286020025 -0.6557378565 0 3.9309986709 -0.1552482897 0.0728783598 0 -2.9105675809 -2.2108660561 1.1492777847 0 -2.3911399792 -2.1290107968 0.3330648195 0 -0.5292708505 1.0497912683 -2.6297200439 0 -1.4233037107 0.7121963627 -2.7497165902 0 0.0167552873 0.2589392112 -2.5015928554 0 2.6029342281 2.8683920138 -0.2688379548 0 3.0465873646 2.0021433371 -0.4075385298 0 3.0244124956 3.4957488879 -0.862699908 0 -1.9597860335 2.2383013762 1.7563404086 0 -1.2801597871 2.4033353056 1.0735389904 0 -2.0629158679 3.0541057215 2.2535150021 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2641,-1.3695,-.2968;1.1142,-.9266,-1.3533;-1.059,-1.4257,-.7976;.6557,-2.5722,.2241;.3525,-.3142,.7728;.2836,.6271,.4088;-.3631,-.3926,1.5493;2.7815,-.2166,-.9499;-2.8894,-3.1436,1.3841;-1.4339,-.3449,2.503;-1.8038,.5578,2.4047;.042,2.0921,-.168;.9274,2.5293,-.2186;-2.1103,-.9847,2.1933;-.2363,1.909,-1.0937;3.5297,.3286,-.6557;3.931,-.1552,.0729;-2.9106,-2.2109,1.1493;-2.3911,-2.129,.3331;-.5293,1.0498,-2.6297;-1.4233,.7122,-2.7497;.0168,.2589,-2.5016;2.6029,2.8684,-.2688;3.0466,2.0021,-.4075;3.0244,3.4957,-.8627;-1.9598,2.2383,1.7563;-1.2802,2.4033,1.0735;-2.0629,3.0541,2.2535; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF98 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 936.2710203014 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288216764 0.000000 1.426518 0.000000 1.415785 2.297932 0.000000 1.367916 2.325110 2.301805 0.000000 1.505147 2.339985 2.386176 2.343416 0.000000 2.117629 2.491781 2.733442 3.226088 1.011485 0.000000 2.180763 3.300432 2.656947 2.746743 1.058918 1.660951 0.000000 2.844849 1.856578 4.029210 3.383237 2.979496 2.966074 4.020712 0.000000 3.989731 5.332693 3.325924 3.773638 4.346229 5.023664 3.738619 6.795239 0.000000 3.430998 4.658565 3.493244 3.810571 2.487121 2.877504 1.434670 5.450578 3.347129 0.000000 3.910088 4.984079 3.839797 4.538842 2.841332 2.888867 1.926281 5.733972 3.990085 0.980528 0.000000 3.471071 3.415772 3.739458 4.720778 2.602202 1.592914 3.047466 3.666936 6.197972 3.905289 3.518465 0.000000 3.955581 3.642276 4.463563 5.127857 3.065723 2.103987 3.650867 3.392976 7.022774 4.609124 4.269440 0.988823 0.000000 3.462142 4.793654 3.200805 3.748176 2.921119 3.393044 1.953937 5.865148 2.433659 0.981253 1.586804 4.435576 5.233846 0.000000 3.410858 3.151562 3.447445 4.755356 2.961923 2.042376 3.507028 3.694075 6.221554 4.410300 4.064687 0.983864 1.582731 4.763346 0.000000 3.698129 2.810114 4.914592 4.177099 3.542333 3.429194 4.531699 0.971333 7.577741 5.921810 6.153418 3.938489 3.435944 6.453760 4.107586 0.000000 3.880363 3.250156 5.222225 4.073321 3.649771 3.745476 4.547076 1.539894 7.560965 5.892648 6.231674 4.498116 4.038954 6.456145 4.794673 0.962327 0.000000 3.588530 4.910273 2.799140 3.701998 3.792993 4.336427 3.155202 6.386211 0.962088 2.737707 3.235230 5.382204 6.250651 1.798284 5.399621 7.154256 7.224350 0.000000 2.832645 4.071465 1.883530 3.080830 3.318814 3.841315 2.933763 5.662141 1.543529 2.967840 3.443226 4.897839 5.746066 2.201977 4.794216 6.486397 6.628188 0.970932 0.000000 3.453219 2.869929 3.124966 4.760989 3.770250 3.173651 4.424077 3.922565 6.266269 5.395231 5.216520 2.733673 3.181923 5.468086 1.784210 4.570728 5.352585 5.530216 4.727519 0.000000 3.632821 3.327855 2.917909 4.894167 4.076119 3.591230 4.563570 4.667137 5.840000 5.358064 5.170772 3.273625 3.903155 5.271091 2.362967 5.391071 6.114577 5.094939 4.302639 0.963153 0.000000 2.752085 1.982052 2.626569 3.981557 3.341047 2.945696 4.120516 3.205860 5.926406 5.245483 5.241724 2.967646 3.346062 5.302147 2.183794 3.968937 4.703271 5.291315 4.419904 0.969540 1.529960 0.000000 4.840497 4.218388 5.668204 5.799518 4.034610 3.295793 4.768399 3.164293 8.309196 5.856986 5.648532 2.677931 1.710196 6.566810 3.108427 2.731122 3.320079 7.629457 7.090635 4.323399 5.197550 4.299158 0.000000 4.372906 3.634074 5.362649 5.199965 3.743868 3.192422 4.603318 2.299378 8.057628 5.835621 5.789738 3.015488 2.191890 6.502242 3.355168 1.759458 2.380614 7.460618 6.869047 4.316460 5.208617 4.074765 0.983083 0.000000 5.622271 4.842240 6.395242 6.603904 4.932477 4.166336 5.693234 3.721274 9.170773 6.779012 6.528327 3.368653 2.397119 7.468518 3.633679 3.213863 3.876466 8.475700 7.899113 4.661945 5.575946 4.712633 0.961193 1.561576 0.000000 4.709246 5.397790 4.556217 5.685878 3.581772 3.073208 3.084472 5.985834 5.474279 2.739917 1.807973 2.780535 3.510137 3.255931 3.346859 6.292772 6.577573 4.589946 4.613588 4.764080 4.787626 5.094564 5.031578 5.459113 5.769123 0.000000 4.300763 4.765635 4.267521 5.405995 3.184460 2.458107 2.980729 5.239799 5.784016 3.101602 2.334992 1.840175 2.561042 3.663542 2.455782 5.516266 5.890997 4.894366 4.724906 4.013732 4.183028 4.366004 4.134812 4.590783 4.844763 0.977418 0.000000 5.611332 6.240959 5.512352 6.569964 4.401364 3.847014 3.907068 6.665424 6.312733 3.465735 2.514254 3.349566 3.915211 4.039499 3.981394 6.867963 7.140178 5.445896 5.537198 5.496847 5.561112 5.894832 5.307251 5.856181 5.982203 0.960914 1.558381 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4601,-1.3937,-.0667;-.8102,-1.7745,.459;1.3206,-1.1269,1.0254;.9878,-2.3389,-.903;.2219,-.125,-.8409;-.3571,.54,-.3452;1.094,.3955,-1.1403;-2.3166,-1.6695,-.621;4.4273,-.9798,-.153;2.2356,1.229,-1.3861;2.0042,2.0843,-.966;-1.1591,1.6231,.5039;-2.0874,1.6236,.1632;2.9801,.8359,-.8822;-1.1858,1.2108,1.3968;-3.0715,-1.3889,-1.1641;-2.857,-1.6574,-2.063;3.8633,-.289,.208;3.1251,-.7465,.6422;-1.0648,-.0009,2.7009;-.2449,.017,3.206;-1.0167,-.8194,2.1834;-3.5684,1.2366,-.5995;-3.499,.289,-.8519;-4.4399,1.3592,-.2132;.9963,3.285,-.0653;.1399,2.8876,.1878;.8234,4.2011,-.298; 0.6268871 0.4394227 0.3503120 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.80D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514103129125 -936.555417599387 -0.041314470262 -936.555624153640 -0.000206554254 -936.555917488135 -0.000293334495 -936.555937760232 -0.000020272098 -936.555938980914 -0.000001220681 -936.555939055734 -0.000000074820 -936.555939067775 -0.000000012041 -936.555939067866 -0.000000000091 -936.555939068 9 9.335098619878e+02 -4.093721052146e+03 1.287413052465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3221.100S Fri May 5 12:21:59 2023 -24.66689 -24.65621 -24.64401 -19.16994 -19.14982 -19.14729 -19.14452 -19.14293 -19.14004 -19.14003 -19.13723 -6.86693 -1.21302 -1.17287 -1.16404 -1.07215 -1.04383 -1.03892 -1.03544 -1.03170 -1.02777 -1.02057 -1.01425 -0.59947 -0.58730 -0.56643 -0.56395 -0.55956 -0.55896 -0.55373 -0.54962 -0.54788 -0.53288 -0.51289 -0.50383 -0.45725 -0.45104 -0.43668 -0.43373 -0.42870 -0.42274 -0.41693 -0.40878 -0.40377 -0.39455 -0.38913 -0.38776 -0.38214 -0.37457 -0.35234 -0.34320 -0.34177 -0.34085 -0.33601 -0.33551 -0.33285 -0.01797 0.00224 0.01300 0.01712 0.03460 0.05336 0.06802 0.07961 0.08293 0.09196 0.09784 0.11284 0.11655 0.12313 0.13301 0.13611 0.13823 0.14627 0.15043 0.15133 0.15327 0.16346 0.17045 0.17471 0.17853 0.18373 0.19005 0.19505 0.19749 0.20594 0.21596 0.21630 0.22135 0.22616 0.23239 0.24007 0.24043 0.24652 0.24968 0.25842 0.26159 0.26378 0.26966 0.27134 0.27657 0.27919 0.28596 0.29190 0.29609 0.30552 0.31354 0.31689 0.32878 0.33497 0.34330 0.34668 0.35962 0.36510 0.37339 0.38872 0.39299 0.40516 0.42046 0.42933 0.43221 0.45449 0.46687 0.47032 0.47115 0.47955 0.48744 0.49309 0.50297 0.51442 0.51740 0.52173 0.53210 0.54114 0.54270 0.54960 0.55357 0.56411 0.56802 0.57167 0.58239 0.59067 0.61260 0.62381 0.63097 0.63644 0.64866 0.65699 0.67395 0.68983 0.69455 0.69639 0.69725 0.71460 0.72330 0.73450 0.75325 0.76281 0.76458 0.77716 0.78867 0.79708 0.80252 0.81188 0.81918 0.82165 0.82720 0.84121 0.85556 0.85947 0.86677 0.87065 0.88103 0.89060 0.90009 0.90188 0.91256 0.92345 0.93215 0.94409 0.94428 0.95649 0.96116 0.97013 0.97296 0.98589 0.99704 1.00141 1.00404 1.01602 1.02268 1.03150 1.04632 1.05491 1.06412 1.06878 1.07473 1.08260 1.08402 1.09506 1.09940 1.10759 1.11786 1.12160 1.13617 1.14061 1.14736 1.15480 1.16011 1.16781 1.17339 1.17582 1.18298 1.18599 1.19561 1.22649 1.22838 1.22849 1.23855 1.24763 1.25404 1.26686 1.27888 1.28537 1.29845 1.30187 1.30681 1.31551 1.32410 1.32943 1.34556 1.34724 1.36359 1.37488 1.37956 1.39055 1.39684 1.40490 1.41416 1.42082 1.43248 1.43424 1.44397 1.45499 1.46640 1.48116 1.48566 1.49822 1.50394 1.51172 1.52021 1.53310 1.53880 1.54987 1.55581 1.57652 1.58119 1.58576 1.60289 1.62040 1.63840 1.64645 1.65926 1.66887 1.68732 1.70283 1.70780 1.72630 1.73094 1.74469 1.75266 1.76495 1.77942 1.78844 1.80236 1.81315 1.82409 1.84630 1.88359 1.90125 1.90866 1.95762 1.99737 2.03923 2.05396 2.08046 2.08726 2.09446 2.13876 2.14400 2.16581 2.18858 2.21021 2.22090 2.23523 2.25773 2.29790 2.30849 2.35034 2.39397 2.40686 2.52569 2.56388 2.62355 2.65739 2.68996 2.69296 2.70393 2.72763 2.73647 2.74834 2.75397 2.76628 2.77520 2.78720 2.79338 2.84371 2.87001 2.88304 2.89845 2.94352 2.98772 2.99570 3.04919 3.11865 3.13637 3.14862 3.16084 3.17310 3.17608 3.20037 3.20673 3.22844 3.26135 3.28176 3.29216 3.29925 3.32733 3.33746 3.34791 3.35446 3.36267 3.38066 3.38180 3.38858 3.39865 3.40440 3.42625 3.43084 3.43631 3.44876 3.45889 3.46315 3.46837 3.47419 3.48582 3.48938 3.51120 3.51379 3.52400 3.53731 3.56306 3.60637 3.65569 3.68265 3.68542 3.71123 3.72959 3.75938 3.76639 3.77595 3.82796 3.84422 3.90729 3.99131 3.99607 4.00449 4.01561 4.03323 4.08067 4.11006 4.12866 4.13392 4.14770 4.16371 4.17633 4.19782 4.22557 4.23685 4.25718 4.29191 4.29978 4.30780 4.31215 4.32039 4.34230 4.37991 4.39489 4.40657 4.58150 4.61035 4.61569 4.62446 4.62837 4.64527 4.65459 4.68064 4.69199 4.69625 4.70882 4.72602 4.73291 4.74965 4.76013 4.78425 4.79872 4.80187 4.81141 4.82519 4.83509 4.84288 4.85173 4.87358 4.87895 4.92714 4.93874 4.95834 4.97624 5.00153 5.01128 5.05210 5.05806 5.06517 5.07388 5.09259 5.09764 5.10925 5.11239 5.12076 5.14081 5.15225 5.16063 5.16495 5.18240 5.19706 5.21147 5.22394 5.25593 5.26015 5.26794 5.28441 5.29384 5.30084 5.31344 5.31979 5.32219 5.32748 5.34129 5.36208 5.37361 5.38680 5.39350 5.39902 5.42198 5.43254 5.44421 5.44772 5.46128 5.46664 5.47555 5.48515 5.49203 5.52589 5.53117 5.54489 5.56674 5.57847 5.58669 5.59083 5.60298 5.61085 5.63411 5.65513 5.67659 5.69019 5.71465 5.73466 5.74584 5.75194 5.75951 5.76741 5.77597 5.78503 5.79969 5.81781 5.84820 5.90236 5.94543 6.09291 6.41385 6.46012 6.50462 6.55100 6.57456 6.63265 6.64220 6.64839 6.65014 6.67936 6.71128 6.72157 6.74208 6.74445 6.77940 6.81080 6.86177 6.89313 6.91302 6.93396 6.94559 6.95735 6.96376 6.97413 6.98593 6.99206 7.00216 7.00877 7.01966 7.02636 7.04121 7.04454 7.06317 7.12326 7.13499 7.13873 7.17159 7.24139 7.33068 7.37851 7.42565 7.46084 7.47836 7.64776 8.02479 8.05191 14.34331 14.35270 14.35497 14.36271 14.36609 14.37439 14.38182 14.38543 14.39369 14.39946 14.40825 14.41537 14.42482 14.42878 14.43508 14.43838 14.44429 14.44977 14.46684 14.47164 14.48134 14.48847 14.55528 14.57739 14.64583 14.65113 14.65466 14.65716 14.66262 14.69054 14.71051 14.77543 14.95066 15.02286 15.02716 15.05410 15.06584 15.07050 15.07104 15.07629 16.03142 19.34258 19.35884 19.36664 19.38005 19.38877 19.40077 19.41187 19.42283 19.46018 19.46584 19.48738 19.58190 19.59403 19.60898 19.63576 49.98196 49.98600 49.99596 49.99875 50.00453 50.04461 50.07622 50.12565 66.99207 67.05180 67.09280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.101389 -0.424172 -0.436617 -0.328401 -1.116188 0.580321 0.701222 0.321562 0.234447 -0.805070 0.405988 -0.900714 0.469279 0.397452 0.410801 -0.573598 0.233977 -0.579418 0.327800 -0.540354 0.232034 0.297108 -0.688858 0.444759 0.237110 -0.637695 0.396179 0.239656 -0.00000 -1.1880 1.9483 0.4226 2.3207 -65.1952 -70.2862 -73.7122 -4.9434 2.5711 0.7680 4.5360 -0.5550 -3.9810 -4.9434 2.5711 0.7680 -11.5248 56.5697 10.2378 2.4847 -14.6873 -11.8640 -4.4458 -15.1647 -4.7559 -11.9702 -1634.1813 -967.2705 -567.9452 -234.1140 -74.0287 23.6910 -44.9576 90.4581 31.1737 -518.3957 -472.2058 -305.0677 35.1458 -3.6278 22.6654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5559391 RMSD=9.832e-09 Dipole=-0.0244926,0.9127029,-0.0055539 Quadrupole=0.6843837,3.6518452,-4.3362289,3.3379442,0.4253795,-0.1136335 PG=C01 [X(B1F3H16O8)] 0 0.2640881368 -1.3694648418 -0.2968034781 0 1.1141842544 -0.9266502908 -1.3533091558 0 -1.058971646 -1.42571972 -0.7975970691 0 0.6557024044 -2.5721707577 0.2240916485 0 0.3524894442 -0.3141593733 0.772767996 0 0.2835689317 0.6270544862 0.4088064323 0 -0.3631497745 -0.3926408791 1.5493045411 0 2.7815047218 -0.216563161 -0.9499496456 0 -2.8894471746 -3.1436065469 1.3841443888 0 -1.4338624973 -0.3449173317 2.5030202228 0 -1.8037889692 0.5578166445 2.4047260706 0 0.0419771737 2.0920951609 -0.167963091 0 0.927444068 2.5293117542 -0.2185721279 0 -2.1103460078 -0.9846655184 2.1932612269 0 -0.2363456163 1.9090190753 -1.0937102486 0 3.5296499929 0.3286020025 -0.6557378565 0 3.9309986709 -0.1552482897 0.0728783598 0 -2.9105675809 -2.2108660561 1.1492777847 0 -2.3911399792 -2.1290107968 0.3330648195 0 -0.5292708505 1.0497912683 -2.6297200439 0 -1.4233037107 0.7121963627 -2.7497165902 0 0.0167552873 0.2589392112 -2.5015928554 0 2.6029342281 2.8683920138 -0.2688379548 0 3.0465873646 2.0021433371 -0.4075385298 0 3.0244124956 3.4957488879 -0.862699908 0 -1.9597860335 2.2383013762 1.7563404086 0 -1.2801597871 2.4033353056 1.0735389904 0 -2.0629158679 3.0541057215 2.2535150021