Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 8h2O-BF3/ CONF15 water 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 scrf=(smd,Solvent=Water) 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3671,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3976,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7721;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084080/Gau-12487.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084080/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.4038 1.3838 1.3854 1.5035 1.0397 1.023 1.4676 1.5273 0.9788 1.8147 0.9798 1.7866 0.9634 0.997 1.858 0.9641 1.0023 1.6742 1.6113 0.9697 0.9643 1.7083 0.9635 0.9894 0.9631 0.974 1.7352 0.9867 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 109.6618 109.0619 111.2268 111.9442 107.3821 107.5565 118.2972 118.1892 106.6083 114.2894 101.1518 101.0907 107.0015 129.0242 100.3438 110.952 106.4041 106.4321 98.0376 103.8253 98.6714 103.4908 106.9061 99.3262 103.4546 102.4999 104.4757 103.8228 101.2872 98.1275 162.7828 114.4708 99.0319 117.8973 100.6226 115.4501 105.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 23 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 27 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 26 8 9 1 1 3 1 1 3 8 9 1 1 3 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2748 167.7052 172.2709 168.7168 174.5501 176.116 173.5359 183.2806 172.2441 184.253 177.0487 185.7017 181.7903 178.574 175.5221 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 28 79.9216 -51.1385 -40.0663 -171.1263 -160.7139 68.2261 -118.6257 128.3638 26.1608 108.1204 -4.8901 -107.0932 106.2425 -10.5669 -118.7977 124.3929 -89.1335 15.3709 151.3612 -104.1344 12.7037 117.2081 52.5764 -55.1014 -65.2615 -172.9394 91.4419 -12.498 -124.7597 -7.5122 -111.4522 136.2862 -39.9019 -146.65 66.8108 -39.9374 -82.8096 20.8158 133.1955 19.7294 123.3548 -124.2655 55.9249 -169.7735 -47.7329 -74.5594 29.2532 114.7996 -1.0967 -122.7624 9.5693 -106.3271 132.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 950.6980045358 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= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00213 0.00269 0.00409 0.00471 0.00616 0.00655 0.00791 0.00892 0.01000 0.01211 0.01525 0.01818 0.01900 0.02249 0.02636 0.02705 0.03048 0.03516 0.04006 0.04152 0.04419 0.04545 0.04884 0.05150 0.05414 0.05479 0.05574 0.05721 0.06004 0.06270 0.06331 0.06470 0.06907 0.07086 0.07218 0.07456 0.07834 0.08087 0.08439 0.09120 0.09475 0.09919 0.10257 0.10488 0.10933 0.11364 0.11812 0.12142 0.12269 0.12327 0.14288 0.18300 0.22656 0.25129 0.25751 0.29314 0.30092 0.38490 0.40714 0.41105 0.44735 0.46100 0.47154 0.48593 0.48826 0.49831 0.50421 0.51152 0.51792 0.54023 0.54299 0.54662 0.54750 0.54847 0.55110 0.55208 0.75463 -9.56087856e-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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.69223 2.63305 2.63243 2.83385 1.93858 1.91811 2.88536 2.98547 1.85106 3.46150 1.85299 3.44961 1.82482 1.87556 3.50040 1.82547 1.88134 3.28064 3.17993 1.84499 1.83309 3.29739 1.82480 1.86743 1.83132 1.84649 3.36991 1.86385 1.82398 1.91035 1.90364 1.92560 1.96042 1.87279 1.89091 2.03133 2.06172 1.87466 2.03788 1.74474 1.66709 1.87368 2.29252 1.76405 1.97079 1.89834 1.86443 1.73448 1.82629 1.72989 1.80749 1.91016 1.75370 1.88135 1.74921 1.83386 1.79622 1.74652 1.72428 2.80934 1.85918 1.73436 2.15132 1.70587 2.07069 1.85400 3.06539 3.02874 2.96127 2.95950 2.88349 3.06117 3.06926 2.94351 3.19763 2.97553 3.22926 3.08742 3.25367 3.23774 3.07974 3.06289 1.42501 -0.84543 -0.65493 -2.92537 -2.77540 1.23734 -2.13850 2.16908 0.39185 1.86565 -0.10996 -1.88719 1.97405 -0.11724 -1.97034 2.22156 -1.58687 0.25249 2.57903 -1.86479 0.08393 1.92330 1.04047 -0.85785 -1.10591 -3.00423 1.67518 -0.06478 -2.07563 -0.06946 -1.80943 2.46292 -0.88446 -2.81731 0.99579 -0.93705 -1.35598 0.40672 2.36413 0.45569 2.21840 -2.10738 0.71641 3.04545 -1.05174 -0.87336 0.91615 1.71822 -0.14722 -2.30340 -0.09578 -1.96121 2.16580 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00008 -0.00001 -0.00003 -0.00001 -0.00005 0.00005 0.00011 -0.00025 0.00000 -0.00003 0.00001 0.00013 -0.00000 0.00001 0.00009 -0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00008 0.00010 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00011 0.00006 0.00010 -0.00000 -0.00001 -0.00006 -0.00017 -0.00012 -0.00009 0.00019 -0.00005 -0.00002 0.00002 0.00003 -0.00039 0.00017 -0.00004 0.00009 -0.00006 -0.00012 -0.00009 -0.00013 0.00005 -0.00013 0.00001 0.00005 -0.00013 -0.00005 0.00001 0.00009 0.00011 0.00008 0.00005 -0.00001 -0.00000 0.00016 0.00014 0.00007 -0.00018 0.00010 -0.00015 0.00006 -0.00019 0.00017 0.00015 0.00012 -0.00010 -0.00012 -0.00015 -0.00018 -0.00021 0.00004 0.00001 0.00006 0.00007 0.00005 0.00006 0.00008 0.00009 -0.00011 -0.00010 -0.00004 -0.00002 -0.00008 -0.00001 0.00014 -0.00007 0.00000 0.00016 0.00017 0.00022 0.00001 0.00006 0.00003 -0.00000 -0.00020 -0.00016 -0.00020 -0.00039 -0.00038 -0.00037 -0.00037 0.00043 0.00045 -0.00029 -0.00045 -0.00021 -0.00028 -0.00044 -0.00020 -0.00001 0.00001 -0.00005 0.00002 -0.00000 0.00007 -0.00002 -0.00041 -0.00000 -0.00007 0.00000 0.00003 -0.00000 -0.00002 0.00019 -0.00001 0.00001 0.00014 -0.00018 -0.00001 0.00000 -0.00015 0.00000 0.00002 -0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00012 0.00002 0.00011 -0.00001 -0.00008 -0.00003 -0.00008 0.00010 -0.00009 0.00005 0.00004 0.00013 -0.00001 0.00003 -0.00002 -0.00014 -0.00011 0.00001 0.00024 -0.00003 0.00004 0.00011 0.00002 -0.00014 0.00023 0.00000 -0.00005 -0.00006 -0.00006 -0.00010 -0.00022 0.00021 -0.00018 -0.00027 -0.00006 -0.00013 0.00004 0.00015 -0.00012 0.00008 0.00007 0.00006 0.00006 0.00012 0.00007 0.00014 0.00029 0.00010 0.00030 0.00011 0.00030 0.00011 0.00013 0.00011 0.00001 -0.00013 -0.00014 -0.00024 -0.00017 -0.00023 -0.00006 -0.00012 0.00003 0.00004 -0.00007 -0.00007 -0.00005 -0.00004 0.00005 0.00000 0.00010 0.00005 0.00004 0.00008 0.00027 0.00001 0.00005 0.00024 -0.00014 -0.00024 -0.00024 -0.00034 0.00007 0.00006 -0.00013 -0.00017 -0.00017 -0.00036 0.00031 0.00032 0.00033 -0.00053 -0.00040 0.00007 -0.00017 -0.00002 -0.00000 -0.00024 -0.00009 0.00007 0.00000 -0.00008 0.00001 -0.00005 0.00012 0.00009 -0.00066 0.00000 -0.00010 0.00001 0.00015 -0.00000 -0.00000 0.00027 -0.00001 0.00000 0.00010 -0.00020 -0.00001 0.00001 -0.00018 0.00001 0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00010 0.00022 0.00005 0.00013 -0.00003 -0.00006 -0.00003 -0.00012 0.00013 -0.00010 -0.00007 0.00010 0.00023 -0.00001 0.00001 -0.00009 -0.00030 -0.00023 -0.00008 0.00044 -0.00008 0.00002 0.00013 0.00005 -0.00053 0.00040 -0.00004 0.00004 -0.00012 -0.00018 -0.00019 -0.00035 0.00026 -0.00032 -0.00027 -0.00001 -0.00026 -0.00001 0.00015 -0.00002 0.00019 0.00015 0.00011 0.00004 0.00011 0.00023 0.00028 0.00036 -0.00007 0.00039 -0.00004 0.00036 -0.00008 0.00029 0.00026 0.00013 -0.00023 -0.00026 -0.00039 -0.00035 -0.00045 -0.00001 -0.00012 0.00009 0.00011 -0.00002 -0.00001 0.00003 0.00005 -0.00007 -0.00010 0.00005 0.00003 -0.00005 0.00007 0.00041 -0.00006 0.00006 0.00040 0.00003 -0.00002 -0.00022 -0.00027 0.00010 0.00006 -0.00033 -0.00033 -0.00037 -0.00076 -0.00006 -0.00005 -0.00004 -0.00010 0.00005 -0.00022 -0.00062 -0.00023 -0.00028 -0.00068 -0.00029 2.69230 2.63305 2.63235 2.83386 1.93853 1.91823 2.88545 2.98481 1.85106 3.46141 1.85300 3.44977 1.82481 1.87556 3.50067 1.82546 1.88134 3.28074 3.17973 1.84498 1.83310 3.29720 1.82480 1.86747 1.83132 1.84649 3.36996 1.86386 1.82399 1.91032 1.90361 1.92562 1.96045 1.87276 1.89093 2.03143 2.06194 1.87471 2.03801 1.74471 1.66703 1.87365 2.29240 1.76418 1.97069 1.89828 1.86454 1.73471 1.82627 1.72991 1.80741 1.90986 1.75347 1.88127 1.74965 1.83378 1.79623 1.74665 1.72433 2.80881 1.85958 1.73432 2.15136 1.70575 2.07051 1.85381 3.06503 3.02900 2.96096 2.95923 2.88347 3.06091 3.06925 2.94366 3.19761 2.97572 3.22941 3.08752 3.25371 3.23785 3.07998 3.06317 1.42538 -0.84550 -0.65454 -2.92542 -2.77504 1.23727 -2.13821 2.16934 0.39197 1.86542 -0.11022 -1.88759 1.97371 -0.11768 -1.97035 2.22144 -1.58678 0.25260 2.57901 -1.86480 0.08396 1.92334 1.04040 -0.85795 -1.10586 -3.00420 1.67514 -0.06471 -2.07522 -0.06952 -1.80937 2.46331 -0.88443 -2.81732 0.99557 -0.93733 -1.35588 0.40678 2.36380 0.45537 2.21803 -2.10814 0.71634 3.04541 -1.05178 -0.87346 0.91620 1.71800 -0.14784 -2.30362 -0.09606 -1.96189 2.16551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001102 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.673511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.4247 1.3933 1.393 1.4996 1.0259 1.015 1.5269 1.5798 0.9795 1.8317 0.9806 1.8255 0.9657 0.9925 1.8523 0.966 0.9956 1.736 1.6827 0.9763 0.97 1.7449 0.9656 0.9882 0.9691 0.9771 1.7833 0.9863 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 109.4548 109.0705 110.3288 112.3237 107.303 108.3409 116.3865 118.1278 107.4101 116.7619 99.9662 95.5173 107.354 131.3517 101.0726 112.9178 108.7671 106.8242 99.3787 104.6385 99.1156 103.5616 109.444 100.4797 107.7936 100.2225 105.0722 102.9157 100.0683 98.7939 160.9633 106.5233 99.3714 123.2618 97.7393 118.6415 106.2265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 8 9 1 1 3 1 1 3 8 9 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.6336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5341 169.6684 169.5668 165.2117 175.3922 175.8557 168.6505 183.2106 170.4852 185.0227 176.896 186.4215 185.5087 176.4563 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 81.6472 -48.4394 -37.5249 -167.6115 -159.0188 70.8946 -122.5271 124.2792 22.4511 106.8936 -6.3001 -108.1281 113.1048 -6.7171 -112.8921 127.286 -90.9209 14.4669 147.7676 -106.8446 4.8089 110.1967 59.6146 -49.1514 -63.364 -172.1299 95.981 -3.7119 -118.9247 -3.9796 -103.6724 141.1148 -50.6759 -161.4198 57.0546 -53.6893 -77.6922 23.3036 135.4546 26.1092 127.105 -120.744 41.047 174.4915 -60.2605 -50.0396 52.4915 98.4465 -8.4348 -131.975 -5.4876 -112.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0304013936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.5117,-1.9197,.0422;.5322,-1.2421,-1.187;-.6486,-2.667,.1426;1.646,-2.7087,.1429;.5261,-.9555,1.1957;-.3672,-.4976,1.4665;1.2437,-.2264,1.2071;-.0481,2.8424,.5684;-1.1824,1.3975,-1.8394;2.1193,1.024,1.2559;2.7488,1.0388,1.9851;-1.5484,.2722,1.8739;-1.9222,-.0767,2.6913;1.4392,1.7284,1.4436;-2.2392,.1285,1.1621;.0904,2.7165,1.5291;-.5667,2.0462,1.7722;-1.6573,.5923,-2.133;-.9925,-.1018,-2.0554;-3.2306,-.1567,-.0757;-3.245,-1.1183,-.1344;-2.6904,.1305,-.8532;2.2826,1.4789,-1.5053;2.0044,.6208,-1.8426;2.4177,1.3221,-.5536;-.1253,2.7071,-1.2396;.7641,2.3124,-1.4035;-.1449,3.522,-1.7519; 0.000000 1.403758 0.000000 1.383754 2.278696 0.000000 1.385406 2.271601 2.294983 0.000000 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4.726710 4.318312 5.245159 3.359970 4.264393 2.798481 3.160961 2.794617 3.060876 4.506716 5.252064 3.778707 2.755281 3.032751 3.024290 0.000000 4.445903 3.449978 5.312982 5.339407 4.221926 4.213882 3.742249 2.217313 2.188612 3.343475 4.216901 4.568964 5.507848 3.073794 4.619845 3.061058 3.466338 3.034780 3.007521 4.979224 5.614252 4.208413 1.783277 2.173351 2.160468 0.986308 0.000000 5.773662 4.769911 6.439174 6.792480 5.491101 5.260732 5.080453 2.495259 2.439881 4.616609 5.426289 5.202386 6.108691 4.102372 5.112694 3.461131 3.941708 3.401568 3.790859 5.220177 5.996030 4.475758 3.269903 3.677907 3.645830 0.965208 1.560920 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 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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= 1.65D-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 1.94440571e+00 1.66161385e-02 1.94411657e+00 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 0.000533730 0.006417535 0.004538789 -0.000285138 0.007675543 -0.006646760 -0.008572229 -0.005386588 0.001717577 0.008117390 -0.006190555 0.001083711 0.000044523 0.001558873 0.000647990 0.002172567 -0.001661643 -0.001753832 -0.001184991 -0.003171029 -0.001390869 -0.000371672 0.000460421 -0.002575310 0.001251372 0.002452770 0.000487295 0.000726979 0.001435159 -0.001727316 0.002041687 0.000063723 0.001612628 0.000038062 0.003033927 0.000382464 -0.000822983 -0.000302737 0.001884199 0.000771720 -0.000026868 0.000191314 0.000523873 0.000162077 0.001252371 0.000367151 0.001619598 0.001417728 -0.002722833 -0.003130938 0.001151509 -0.002528192 0.000546233 -0.001387602 0.003530624 -0.003974393 0.000524384 -0.001846534 0.001143833 -0.000730482 -0.001031808 -0.002835911 -0.000162989 -0.000118999 0.000629841 -0.000801867 0.000652157 0.002135692 -0.001788268 -0.001113684 -0.004054058 -0.001586127 0.000461407 -0.000642364 0.003749352 -0.001267350 -0.000606847 0.001467646 0.001383731 0.000101368 -0.000214945 -0.000750559 0.002547337 -0.001342588 0.008572229 0.002627965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559860171151 -936.559860941840 -0.000000770689 -936.559860937692 0.000000004148 -936.559860953111 -0.000000015419 -936.559860953187 -0.000000000075 -936.559860953210 -0.000000000023 -936.559860953 6 9.335126123246e+02 -4.128044063038e+03 1.303573959967e+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) PT23370.200S Fri May 5 10:39:53 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 0.998071 -0.446529 -0.435612 -0.406044 -0.916242 0.598000 0.570275 0.371855 0.392717 -0.810542 0.358519 -0.832195 0.345003 0.438366 0.484929 -0.689643 0.347279 -0.683526 0.299556 -0.727460 0.307012 0.415679 -0.637561 0.301984 0.356768 -0.763259 0.420054 0.342547 -0.00000 -24.65943 -24.65163 -24.65008 -19.17166 -19.14147 -19.14145 -19.13142 -19.12621 -19.12458 -19.12135 -19.11853 -6.87480 -1.21186 -1.16845 -1.16602 -1.07148 -1.03195 -1.03136 -1.02253 -1.01541 -1.01072 -1.00188 -0.99936 -0.60224 -0.58729 -0.55466 -0.54967 -0.54522 -0.54215 -0.53211 -0.53039 -0.52692 -0.52418 -0.51274 -0.50290 -0.45545 -0.43542 -0.43043 -0.42863 -0.42083 -0.41422 -0.40810 -0.40192 -0.40104 -0.39452 -0.38668 -0.37906 -0.37758 -0.36725 -0.34535 -0.34026 -0.33146 -0.32649 -0.32477 -0.32143 -0.31973 -0.00480 0.02236 0.02583 0.02888 0.05815 0.06990 0.07550 0.07875 0.09084 0.11018 0.11426 0.12136 0.12655 0.13016 0.13786 0.15044 0.15440 0.16004 0.16481 0.17251 0.17476 0.18329 0.19081 0.19553 0.20019 0.20206 0.20928 0.21157 0.22149 0.22897 0.23439 0.23863 0.24184 0.24718 0.24998 0.25509 0.25897 0.26146 0.26707 0.27097 0.27807 0.28297 0.28584 0.28694 0.29168 0.29694 0.30084 0.30772 0.31040 0.31962 0.32151 0.33246 0.33991 0.35838 0.35990 0.38623 0.39120 0.41819 0.42935 0.43794 0.45135 0.45503 0.46848 0.47674 0.48960 0.50349 0.51080 0.52300 0.52993 0.53631 0.54526 0.55289 0.55964 0.56912 0.57736 0.58133 0.59102 0.59491 0.61116 0.61614 0.63605 0.64969 0.65922 0.67844 0.68545 0.69524 0.71969 0.77437 0.92793 0.93705 0.95534 0.96590 0.97353 0.98207 0.99414 1.00185 1.01103 1.01825 1.02330 1.03244 1.04378 1.05674 1.06915 1.07254 1.07670 1.08292 1.10451 1.10477 1.11034 1.12658 1.14235 1.15437 1.16675 1.19761 1.22964 1.24169 1.24652 1.27466 1.28580 1.28935 1.30284 1.30747 1.32004 1.33726 1.34080 1.35323 1.36261 1.37296 1.37824 1.38356 1.38933 1.39569 1.40861 1.41843 1.43050 1.43796 1.44150 1.45877 1.46961 1.47954 1.48746 1.49438 1.50451 1.50679 1.52024 1.52490 1.55580 1.57503 1.59765 1.61124 1.62888 1.63681 1.65566 1.66091 1.66929 1.69567 1.73901 1.74863 1.76915 1.78796 1.79476 1.81812 1.83158 1.85182 1.88857 1.95182 2.01865 2.02267 2.03820 2.04401 2.04717 2.08102 2.12201 2.16217 2.20096 2.23593 2.25044 2.27932 2.28282 2.30994 2.33605 2.36281 2.37663 2.39647 2.39825 2.41412 2.45528 2.46591 2.57765 2.58328 2.63245 2.63653 2.68006 2.68450 2.69786 2.70892 2.74705 2.76846 2.77307 2.80682 2.82137 2.84649 2.88338 2.91245 3.07446 3.07594 3.08256 3.10373 3.11097 3.12028 3.12873 3.13653 3.14594 3.15417 3.16191 3.16855 3.17532 3.19521 3.22069 3.27634 3.30196 3.30590 3.31430 3.33429 3.34468 3.36393 3.38863 3.47301 3.64135 3.68172 3.69198 3.70979 3.72379 3.73457 3.74277 3.77221 3.78499 3.79773 3.80042 3.80456 3.82795 3.83910 3.87981 3.88427 3.90996 3.91248 3.92764 3.93316 3.93798 3.94767 3.95199 3.96748 3.97393 4.08350 4.23644 4.25563 4.38739 4.63581 4.64959 5.01423 5.01765 5.02982 5.03341 5.04196 5.05212 5.06644 5.10178 5.37443 5.39735 5.41352 5.43718 5.44121 5.46564 5.49470 5.55526 5.63974 5.65493 5.66440 5.67654 5.68026 5.68482 5.73383 5.75377 6.31581 6.32607 6.33343 6.39700 6.40595 6.43041 6.49441 6.59502 6.64538 14.54457 49.88219 49.90171 49.91383 49.92083 49.93314 49.93625 49.94484 49.97371 66.82745 66.83689 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 0.985762 -0.445892 -0.427010 -0.390336 -0.854385 0.579167 0.551685 0.383789 0.380352 -0.796871 0.366102 -0.812521 0.350260 0.418919 0.465280 -0.733795 0.374974 -0.678397 0.290520 -0.720080 0.306932 0.401549 -0.644784 0.301081 0.354525 -0.761005 0.403792 0.350386 -0.00000 1.67604838e+00 -2.23287206e-02 2.32320983e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2601 -0.0568 5.9050 7.2815 -87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271 -7.8094 -1.5078 9.3172 -12.4216 -8.8401 -3.2271 65.8323 -29.1814 51.7387 -15.4442 26.0962 -35.4465 -12.2729 -3.7831 52.6598 -17.5326 -1433.7275 -1366.2790 -757.0876 -38.8992 -162.5697 -105.6984 -73.4108 -32.2829 37.6324 -458.9727 -376.2339 -310.0376 -34.9166 43.9135 -24.4701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.559861 4.344E-9 1.981E-5 -0.5390584,-7.2768708,7.8159292,9.3028106,1.3616595,-5.4912995 C01 [X(B1F3H16O8)] 0.0288512 1.82392 2.2089419 0.000011049 -0.000004965 -0.000023692 0.000001335 -0.000010607 0.000004196 -0.000028169 -0.000003081 -0.000018441 -0.000034763 0.000001460 -0.000002891 -0.000019085 -0.000012765 0.000001672 -0.000022402 -0.000018383 0.000007062 0.000016844 0.000039572 0.000000342 -0.000002144 0.000006031 0.000013578 0.000022287 0.000016912 -0.000007651 -0.000041075 -0.000047366 0.000037897 -0.000011720 -0.000012241 0.000024235 -0.000026503 -0.000006360 -0.000023408 -0.000013135 -0.000006735 -0.000019836 0.000020343 -0.000036974 0.000031596 -0.000025924 0.000011546 -0.000021915 -0.000001828 -0.000008167 0.000000699 -0.000008967 0.000001233 0.000000999 0.000008613 0.000015452 -0.000014008 0.000013578 0.000015970 -0.000003543 0.000018741 0.000021265 -0.000004673 -0.000009171 0.000020007 -0.000041531 0.000008444 0.000015998 -0.000044394 -0.000005646 -0.000009460 0.000022106 0.000021334 -0.000000550 0.000015747 0.000036026 -0.000011414 0.000011865 0.000006791 0.000003719 0.000034891 0.000024764 0.000010275 0.000010763 0.000040381 0.000009630 0.000008332 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; Gaussian 16 GINC-CIBELES2-122 LAMSABHI Optimization 8h2O-BF3/ CONF15 water 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; Optimization 8h2O-BF3/ CONF15 water 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/water/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 9 10 10 10 12 12 14 15 16 18 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 26 18 26 11 14 25 13 15 16 20 17 19 22 21 22 24 25 27 27 28 1.4247 1.3933 1.393 1.4996 1.0259 1.015 1.5269 1.5798 0.9795 1.8317 0.9806 1.8255 0.9657 0.9925 1.8523 0.966 0.9956 1.736 1.6827 0.9763 0.97 1.7449 0.9656 0.9882 0.9691 0.9771 1.7833 0.9863 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 11 11 14 6 6 13 8 8 14 9 9 19 15 15 21 24 24 25 10 8 8 8 9 9 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 19 22 22 21 22 22 25 27 27 23 9 27 28 27 28 28 109.4548 109.0705 110.3288 112.3237 107.303 108.3409 116.3865 118.1278 107.4101 116.7619 99.9662 95.5173 107.354 131.3517 101.0726 112.9178 108.7671 106.8242 99.3787 104.6385 99.1156 103.5616 109.444 100.4797 107.7936 100.2225 105.0722 102.9157 100.0683 98.7939 160.9633 106.5233 99.3714 123.2618 97.7393 118.6415 106.2265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 18 23 5 5 16 18 10 12 18 23 6 7 8 9 14 15 22 27 6 7 8 9 14 15 22 27 12 10 26 26 16 20 20 26 12 10 26 26 16 20 20 26 8 9 1 1 3 1 1 3 8 9 1 1 3 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.6336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5341 169.6684 169.5668 165.2117 175.3922 175.8557 168.6505 183.2106 170.4852 185.0227 176.896 186.4215 185.5087 176.4563 175.4905 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 13 13 14 14 14 17 17 17 9 9 19 19 19 19 19 22 22 22 7 11 14 24 27 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 10 10 10 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 26 26 26 26 26 26 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 21 22 21 22 9 27 28 9 27 28 15 21 15 21 8 27 28 8 27 28 23 23 23 10 10 8 9 28 8 9 28 81.6472 -48.4394 -37.5249 -167.6115 -159.0188 70.8946 -122.5271 124.2792 22.4511 106.8936 -6.3001 -108.1281 113.1048 -6.7171 -112.8921 127.286 -90.9209 14.4669 147.7676 -106.8446 4.8089 110.1967 59.6146 -49.1514 -63.364 -172.1299 95.981 -3.7119 -118.9247 -3.9796 -103.6724 141.1148 -50.6759 -161.4198 57.0546 -53.6893 -77.6922 23.3036 135.4546 26.1092 127.105 -120.744 41.047 174.4915 -60.2605 -50.0396 52.4915 98.4465 -8.4348 -131.975 -5.4876 -112.3689 124.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00087 0.00130 0.00166 0.00195 0.00249 0.00277 0.00371 0.00415 0.00433 0.00539 0.00580 0.00673 0.00692 0.00795 0.00808 0.00956 0.01006 0.01023 0.01099 0.01133 0.01330 0.01347 0.01383 0.01483 0.01506 0.01575 0.01675 0.01855 0.01955 0.02006 0.02111 0.02205 0.02216 0.02248 0.02594 0.02689 0.02964 0.03109 0.03462 0.03733 0.04384 0.04834 0.04941 0.05575 0.06349 0.06394 0.06686 0.07461 0.07873 0.09183 0.09730 0.11968 0.14245 0.19331 0.19571 0.24610 0.26793 0.30018 0.32628 0.36213 0.38127 0.39102 0.40535 0.42011 0.42733 0.44511 0.44778 0.45982 0.46754 0.47879 0.48614 0.50190 0.50921 0.52462 0.52533 0.52540 0.52660 Angle between quadratic step and forces= 60.29 degrees. 1 2 0.00082194 0.00000078 0.00000073 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.69223 2.63305 2.63243 2.83385 1.93858 1.91811 2.88536 2.98547 1.85106 3.46150 1.85299 3.44961 1.82482 1.87556 3.50040 1.82547 1.88134 3.28064 3.17993 1.84499 1.83309 3.29739 1.82480 1.86743 1.83132 1.84649 3.36991 1.86385 1.82398 1.91035 1.90364 1.92560 1.96042 1.87279 1.89091 2.03133 2.06172 1.87466 2.03788 1.74474 1.66709 1.87368 2.29252 1.76405 1.97079 1.89834 1.86443 1.73448 1.82629 1.72989 1.80749 1.91016 1.75370 1.88135 1.74921 1.83386 1.79622 1.74652 1.72428 2.80934 1.85918 1.73436 2.15132 1.70587 2.07069 1.85400 3.06539 3.02874 2.96127 2.95950 2.88349 3.06117 3.06926 2.94351 3.19763 2.97553 3.22926 3.08742 3.25367 3.23774 3.07974 3.06289 1.42501 -0.84543 -0.65493 -2.92537 -2.77540 1.23734 -2.13850 2.16908 0.39185 1.86565 -0.10996 -1.88719 1.97405 -0.11724 -1.97034 2.22156 -1.58687 0.25249 2.57903 -1.86479 0.08393 1.92330 1.04047 -0.85785 -1.10591 -3.00423 1.67518 -0.06478 -2.07563 -0.06946 -1.80943 2.46292 -0.88446 -2.81731 0.99579 -0.93705 -1.35598 0.40672 2.36413 0.45569 2.21840 -2.10738 0.71641 3.04545 -1.05174 -0.87336 0.91615 1.71822 -0.14722 -2.30340 -0.09578 -1.96121 2.16580 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00002 0.00011 -0.00005 -0.00012 -0.00002 0.00039 0.00005 -0.00206 -0.00002 -0.00006 0.00001 0.00019 0.00001 -0.00010 0.00248 -0.00002 0.00008 0.00089 -0.00098 -0.00001 0.00001 -0.00050 -0.00000 0.00006 0.00001 -0.00010 -0.00009 0.00002 0.00002 -0.00007 -0.00003 0.00007 -0.00006 -0.00000 0.00009 -0.00011 0.00051 0.00015 0.00040 0.00011 -0.00036 -0.00010 -0.00005 0.00002 -0.00040 0.00019 0.00011 0.00060 -0.00007 -0.00001 0.00001 -0.00105 -0.00022 0.00097 0.00108 0.00002 0.00004 0.00050 0.00089 -0.00226 0.00126 -0.00023 0.00030 -0.00084 -0.00070 -0.00019 -0.00026 0.00090 -0.00065 -0.00010 -0.00023 -0.00005 -0.00006 0.00028 -0.00025 -0.00014 -0.00002 0.00039 0.00002 0.00023 -0.00034 0.00053 0.00079 0.00012 0.00084 0.00016 0.00085 0.00018 0.00049 0.00045 0.00040 -0.00033 -0.00038 -0.00042 -0.00128 -0.00132 -0.00061 -0.00065 0.00065 0.00065 0.00026 0.00026 0.00028 0.00028 0.00176 0.00107 0.00203 0.00133 -0.00077 0.00005 0.00039 -0.00081 0.00001 0.00035 -0.00067 -0.00209 -0.00107 -0.00249 0.00097 0.00065 -0.00033 0.00047 0.00014 -0.00084 0.00006 0.00020 0.00002 -0.00088 -0.00011 -0.00064 -0.00185 -0.00040 -0.00094 -0.00214 -0.00070 0.00002 0.00011 -0.00005 -0.00012 -0.00002 0.00039 0.00005 -0.00206 -0.00002 -0.00006 0.00001 0.00019 0.00001 -0.00010 0.00248 -0.00002 0.00008 0.00089 -0.00098 -0.00001 0.00001 -0.00050 -0.00000 0.00006 0.00001 -0.00010 -0.00009 0.00002 0.00002 -0.00007 -0.00003 0.00007 -0.00006 -0.00000 0.00009 -0.00011 0.00051 0.00015 0.00040 0.00011 -0.00036 -0.00010 -0.00005 0.00002 -0.00040 0.00019 0.00011 0.00060 -0.00007 -0.00001 0.00001 -0.00105 -0.00022 0.00097 0.00108 0.00001 0.00004 0.00050 0.00089 -0.00226 0.00126 -0.00023 0.00030 -0.00084 -0.00070 -0.00019 -0.00026 0.00090 -0.00065 -0.00010 -0.00023 -0.00005 -0.00006 0.00028 -0.00025 -0.00014 -0.00002 0.00039 0.00002 0.00023 -0.00034 0.00053 0.00079 0.00012 0.00084 0.00016 0.00085 0.00018 0.00049 0.00045 0.00040 -0.00033 -0.00038 -0.00042 -0.00128 -0.00132 -0.00061 -0.00065 0.00065 0.00065 0.00026 0.00026 0.00028 0.00028 0.00176 0.00107 0.00203 0.00133 -0.00077 0.00005 0.00040 -0.00081 0.00001 0.00035 -0.00067 -0.00209 -0.00107 -0.00249 0.00097 0.00065 -0.00033 0.00047 0.00014 -0.00084 0.00006 0.00020 0.00002 -0.00088 -0.00011 -0.00064 -0.00185 -0.00040 -0.00094 -0.00214 -0.00070 2.69225 2.63316 2.63238 2.83373 1.93856 1.91850 2.88540 2.98341 1.85104 3.46144 1.85300 3.44981 1.82482 1.87546 3.50288 1.82545 1.88142 3.28153 3.17895 1.84497 1.83310 3.29689 1.82480 1.86749 1.83133 1.84639 3.36981 1.86387 1.82400 1.91028 1.90361 1.92567 1.96036 1.87279 1.89100 2.03122 2.06223 1.87481 2.03828 1.74485 1.66673 1.87358 2.29247 1.76407 1.97038 1.89854 1.86454 1.73508 1.82622 1.72988 1.80750 1.90910 1.75348 1.88232 1.75029 1.83387 1.79626 1.74702 1.72516 2.80708 1.86044 1.73413 2.15162 1.70504 2.06998 1.85381 3.06513 3.02964 2.96063 2.95940 2.88326 3.06112 3.06920 2.94379 3.19738 2.97539 3.22924 3.08781 3.25369 3.23797 3.07940 3.06342 1.42581 -0.84530 -0.65410 -2.92521 -2.77455 1.23753 -2.13801 2.16953 0.39225 1.86531 -0.11033 -1.88761 1.97277 -0.11856 -1.97095 2.22091 -1.58622 0.25315 2.57929 -1.86453 0.08421 1.92358 1.04223 -0.85679 -1.10388 -3.00290 1.67442 -0.06473 -2.07523 -0.07027 -1.80941 2.46327 -0.88513 -2.81939 0.99472 -0.93955 -1.35502 0.40737 2.36380 0.45616 2.21854 -2.10822 0.71647 3.04565 -1.05172 -0.87424 0.91604 1.71757 -0.14906 -2.30380 -0.09671 -1.96335 2.16510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.002701 0.000822 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.850405e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.4170518419 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) -0.0308884317 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424665 0.000000 1.393350 2.300737 0.000000 1.393023 2.295003 2.314400 0.000000 1.499606 2.400608 2.330915 2.346064 0.000000 2.160690 2.877028 2.508324 3.254627 1.025855 0.000000 2.171238 2.667464 3.259048 2.759380 1.015021 1.644918 0.000000 4.722667 4.315434 5.385507 5.794248 3.862326 3.432598 3.411191 0.000000 4.092799 3.106814 4.388874 5.306872 4.198737 3.896745 4.239109 2.930797 0.000000 3.611737 3.684080 4.782129 4.031288 2.582519 2.947112 1.579842 2.971645 4.593155 0.000000 4.273521 4.516090 5.440867 4.482596 3.160965 3.560525 2.191408 3.691977 5.548705 0.965651 0.000000 3.526644 4.007694 3.475025 4.729515 2.550082 1.526866 2.967653 3.203310 3.911056 3.853571 4.437888 0.000000 4.100409 4.793395 3.888513 5.187957 3.067155 2.100758 3.547135 3.998611 4.848683 4.453850 4.888915 0.965996 0.000000 4.010491 4.012745 5.009097 4.688207 2.853907 2.866204 2.005918 2.127805 4.244860 0.992505 1.577748 3.379769 4.000982 0.000000 3.638883 3.945596 3.316768 4.957115 3.041121 2.073778 3.583000 3.495716 3.490193 4.545613 5.235396 0.995562 1.575118 4.079893 0.000000 4.765764 4.644663 5.415461 5.779467 3.647421 3.154114 3.171258 0.979539 3.721327 2.703773 3.255779 2.840963 3.483116 1.736038 3.378042 0.000000 4.283093 4.342931 4.737196 5.395374 3.141020 2.442344 2.922873 1.547928 3.587354 2.959846 3.551891 1.878629 2.530986 2.122283 2.454263 0.976324 0.000000 3.801971 2.858286 3.843240 5.038233 4.177501 3.887933 4.432344 3.725308 0.980562 5.079910 6.037475 3.958100 4.843772 4.830243 3.372902 4.402429 4.087485 0.000000 2.926651 1.907268 3.101541 4.103159 3.500550 3.408488 3.793899 3.849501 1.532495 4.586938 5.533405 3.839365 4.724144 4.512527 3.389812 4.431039 4.095071 0.970030 0.000000 4.259672 4.223761 3.626674 5.623871 4.204417 3.421359 4.814020 4.355851 3.179060 5.802129 6.607059 2.673525 3.154527 5.370269 1.682747 4.556823 3.774551 2.730328 3.040856 0.000000 4.136132 4.248460 3.224231 5.419538 4.310874 3.630886 5.068962 5.155910 3.780065 6.244111 7.030226 3.119061 3.465347 5.933811 2.181106 5.318274 4.494153 3.136116 3.264530 0.965642 0.000000 3.928440 3.589094 3.500328 5.300019 4.039659 3.406830 4.548827 3.969722 2.268327 5.450522 6.328298 2.970208 3.669358 5.068198 2.097239 4.355967 3.715269 1.744902 2.145080 0.988202 1.550898 0.000000 3.857543 2.894996 5.037668 4.320280 3.843038 4.265093 3.223524 3.424548 3.394472 2.794248 3.569641 5.151578 6.035496 3.089205 5.360251 3.953214 4.302206 3.921987 3.443655 5.897687 6.326400 5.142141 0.000000 3.072625 1.984246 4.213135 3.563324 3.360124 3.848214 2.959401 3.726080 3.112633 3.032453 3.868830 4.855141 5.737963 3.396461 4.969869 4.229300 4.364344 3.413599 2.762627 5.394953 5.704890 4.627649 0.969091 0.000000 3.682334 3.060366 4.939266 4.098111 3.342312 3.797357 2.547501 3.127726 3.801005 1.852332 2.593673 4.736573 5.550868 2.263263 5.117008 3.434764 3.810521 4.344142 3.836059 5.923384 6.366690 5.290415 0.977119 1.522236 0.000000 4.855341 3.937085 5.524044 5.913184 4.536097 4.301130 4.167996 1.831748 1.825457 3.859750 4.726710 4.318312 5.245159 3.359970 4.264393 2.798481 3.160961 2.794617 3.060876 4.506716 5.252064 3.778707 2.755281 3.032751 3.024290 0.000000 4.445903 3.449978 5.312982 5.339407 4.221926 4.213882 3.742249 2.217313 2.188612 3.343475 4.216901 4.568964 5.507848 3.073794 4.619845 3.061058 3.466338 3.034780 3.007521 4.979224 5.614252 4.208413 1.783277 2.173351 2.160468 0.986308 0.000000 5.773662 4.769911 6.439174 6.792480 5.491101 5.260732 5.080453 2.495259 2.439881 4.616609 5.426289 5.202386 6.108691 4.102372 5.112694 3.461131 3.941708 3.401568 3.790859 5.220177 5.996030 4.475758 3.269903 3.677907 3.645830 0.965208 1.560920 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9049,-.612,-.154;-1.0616,-.6083,-1.3022;-2.6496,.5652,-.1213;-2.7112,-1.7475,-.185;-1.0803,-.6529,1.0979;-.6988,.2425,1.4221;-.3355,-1.3399,1.158;2.6601,.2305,.7148;1.3811,1.2677,-1.7096;1.0042,-2.1607,1.3236;1.0327,-2.8065,2.041;-.0123,1.5054,1.937;-.3774,1.8167,2.7755;1.6275,-1.426,1.5617;-.1476,2.2362,1.2747;2.4431,.1033,1.6615;1.6712,.6804,1.8174;.528,1.6682,-1.9806;-.11,.9475,-1.8603;-.3127,3.3355,.0114;-1.2567,3.473,-.1387;-.0106,2.7781,-.7466;1.4059,-2.116,-1.4413;.5406,-1.7285,-1.6419;1.3334,-2.3323,-.4912;2.7757,.252,-1.1132;2.3883,-.6336,-1.3091;3.6139,.2913,-1.5902; 0.5768144 0.5041665 0.4201778 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= 1.65D-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 -936.559860953262 -936.559860953 1 9.335126149483e+02 -4.128044061169e+03 1.303573955475e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.02D+01 1.13D+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= 2.07D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.27D-02 2.34D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-04 1.17D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.35D-07 3.47D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.25D-10 1.51D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.97D-13 5.01D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.37D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.366 -1.036 108.190 -0.404 0.143 102.594 98.651 -1.205 101.243 -0.917 -0.138 96.291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7903.700S Fri May 5 10:56:22 2023 -24.65943 -24.65163 -24.65008 -19.17166 -19.14147 -19.14145 -19.13142 -19.12621 -19.12458 -19.12135 -19.11853 -6.87480 -1.21186 -1.16845 -1.16602 -1.07148 -1.03195 -1.03136 -1.02253 -1.01541 -1.01072 -1.00188 -0.99936 -0.60224 -0.58729 -0.55466 -0.54967 -0.54522 -0.54215 -0.53211 -0.53039 -0.52692 -0.52418 -0.51274 -0.50290 -0.45545 -0.43542 -0.43043 -0.42863 -0.42083 -0.41422 -0.40810 -0.40192 -0.40104 -0.39452 -0.38668 -0.37906 -0.37758 -0.36725 -0.34535 -0.34026 -0.33146 -0.32649 -0.32477 -0.32143 -0.31973 -0.00480 0.02236 0.02583 0.02888 0.05815 0.06990 0.07550 0.07875 0.09084 0.11018 0.11426 0.12136 0.12655 0.13016 0.13786 0.15044 0.15440 0.16004 0.16481 0.17251 0.17476 0.18329 0.19081 0.19553 0.20019 0.20206 0.20928 0.21157 0.22149 0.22897 0.23439 0.23863 0.24184 0.24718 0.24998 0.25509 0.25897 0.26146 0.26707 0.27097 0.27807 0.28297 0.28584 0.28694 0.29168 0.29694 0.30084 0.30772 0.31040 0.31962 0.32151 0.33246 0.33991 0.35838 0.35990 0.38623 0.39120 0.41819 0.42935 0.43794 0.45135 0.45503 0.46848 0.47674 0.48960 0.50349 0.51080 0.52300 0.52993 0.53631 0.54526 0.55289 0.55964 0.56912 0.57736 0.58133 0.59102 0.59491 0.61116 0.61614 0.63605 0.64969 0.65922 0.67844 0.68545 0.69524 0.71969 0.77437 0.92793 0.93705 0.95534 0.96590 0.97353 0.98207 0.99414 1.00185 1.01103 1.01825 1.02330 1.03244 1.04378 1.05674 1.06915 1.07254 1.07670 1.08292 1.10451 1.10477 1.11034 1.12658 1.14235 1.15437 1.16675 1.19761 1.22964 1.24169 1.24652 1.27466 1.28580 1.28935 1.30284 1.30747 1.32004 1.33726 1.34080 1.35323 1.36261 1.37296 1.37824 1.38356 1.38933 1.39569 1.40861 1.41843 1.43050 1.43796 1.44150 1.45877 1.46961 1.47954 1.48746 1.49438 1.50451 1.50679 1.52024 1.52490 1.55580 1.57503 1.59765 1.61124 1.62888 1.63681 1.65566 1.66091 1.66929 1.69567 1.73901 1.74863 1.76915 1.78796 1.79476 1.81812 1.83158 1.85182 1.88857 1.95182 2.01865 2.02267 2.03820 2.04401 2.04717 2.08102 2.12201 2.16217 2.20096 2.23593 2.25044 2.27932 2.28282 2.30994 2.33605 2.36281 2.37663 2.39647 2.39825 2.41412 2.45528 2.46591 2.57765 2.58328 2.63245 2.63653 2.68006 2.68450 2.69786 2.70892 2.74705 2.76846 2.77307 2.80682 2.82137 2.84649 2.88338 2.91245 3.07446 3.07594 3.08256 3.10373 3.11097 3.12028 3.12873 3.13653 3.14594 3.15417 3.16191 3.16855 3.17532 3.19521 3.22069 3.27634 3.30196 3.30590 3.31430 3.33429 3.34468 3.36393 3.38863 3.47301 3.64135 3.68172 3.69198 3.70979 3.72379 3.73457 3.74277 3.77221 3.78499 3.79773 3.80042 3.80456 3.82795 3.83910 3.87981 3.88427 3.90996 3.91248 3.92764 3.93316 3.93798 3.94767 3.95199 3.96748 3.97393 4.08350 4.23644 4.25563 4.38739 4.63581 4.64959 5.01423 5.01765 5.02982 5.03341 5.04196 5.05212 5.06644 5.10178 5.37443 5.39735 5.41352 5.43718 5.44121 5.46564 5.49470 5.55526 5.63974 5.65493 5.66440 5.67654 5.68026 5.68482 5.73383 5.75377 6.31581 6.32607 6.33343 6.39700 6.40595 6.43041 6.49441 6.59502 6.64538 14.54457 49.88219 49.90171 49.91383 49.92083 49.93314 49.93625 49.94484 49.97371 66.82745 66.83689 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 0.985762 -0.445892 -0.427011 -0.390336 -0.854386 0.579167 0.551685 0.383789 0.380353 -0.796871 0.366102 -0.812521 0.350260 0.418919 0.465280 -0.733795 0.374974 -0.678397 0.290520 -0.720080 0.306932 0.401549 -0.644784 0.301081 0.354525 -0.761005 0.403792 0.350386 -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 0.985762 -0.445892 -0.427011 -0.390336 0.276467 -0.011850 0.003020 0.024969 -0.007524 -0.011599 0.010822 -0.006828 0.00000 1.67604842e+00 -2.23288280e-02 2.32320982e+00 1.04366475e+02 -1.03631920e+00 1.08190262e+02 -4.04327633e-01 1.42962687e-01 1.02594100e+02 -11.3893 0.0006 0.0009 0.0010 9.9320 18.6374 30.3172 53.4822 54.8749 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 28.0887 53.4200 54.7416 58.8823 65.0750 72.9189 78.9853 99.9687 105.2635 126.5925 147.9960 176.8697 186.1133 194.6554 194.8841 207.8165 223.0207 225.1756 246.2220 256.6645 280.7885 291.3324 300.5763 303.6482 345.0119 371.7657 376.9187 383.6781 405.5501 440.3988 462.9906 484.1379 491.7940 502.2268 511.9196 520.1808 527.5739 549.9742 598.4465 613.0306 665.0273 684.6332 723.4871 740.6213 811.5333 838.2712 867.9779 879.9651 917.8061 971.8663 985.5208 1043.9782 1090.9238 1273.4206 1599.1600 1601.4867 1629.3118 1635.4850 1643.8303 1647.3429 1653.6713 1734.6101 2597.6603 2837.8536 3173.9665 3249.5418 3330.9973 3361.4830 3489.8382 3520.8336 3573.6537 3589.8279 3732.6163 3759.4270 3819.1072 3822.8948 3824.2932 3829.5456 11.5859 5.5327 7.1253 6.4748 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.559861 9.496E-10 1.982E-5 0.2112289 0.2341104 -936.3257505 -936.3248064 -936.399656 -0.5390579,-7.2768705,7.8159283,9.3028102,1.361659,-5.4912995 C01 [X(B1F3H16O8)] 0.0288513 1.82392 2.2089418 2.2443416 -0.0361139 -0.0150241 -0.0646653 2.4299283 0.0530773 -0.0187783 0.043581 2.3929275 -0.6992339 0.004097 -0.0125319 -0.0045634 -0.9371033 0.3621099 -0.0113557 0.3739313 -1.1676283 -1.0823005 -0.3403493 0.0077046 -0.2968175 -0.8199572 -0.0092239 0.0199143 -0.008413 -0.5971684 -1.0189557 0.3731662 -0.0015583 0.3599008 -0.8994268 -0.0052266 -0.0130829 -0.0008115 -0.6003803 -1.3708463 -0.0757453 0.10609 -0.0336077 -1.3443045 -0.4184951 0.1337865 -0.4148205 -1.1127717 1.3192103 -0.4981717 -0.371386 -0.4672649 0.5970247 0.1430452 -0.3641808 0.1418303 0.5223637 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-0.000000553 0.000015748 0.000036028 -0.000011413 0.000011862 0.000006803 0.000003715 0.000034884 0.000024748 0.000010286 0.000010765 0.000040382 0.000009621 0.000008338 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; Gaussian 16 5-May-2023 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 scrf=(smd,Solvent=Water) 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF15 water 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 56 954.4170518419 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) -0.0308884317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424665 0.000000 1.393350 2.300737 0.000000 1.393023 2.295003 2.314400 0.000000 1.499606 2.400608 2.330915 2.346064 0.000000 2.160690 2.877028 2.508324 3.254627 1.025855 0.000000 2.171238 2.667464 3.259048 2.759380 1.015021 1.644918 0.000000 4.722667 4.315434 5.385507 5.794248 3.862326 3.432598 3.411191 0.000000 4.092799 3.106814 4.388874 5.306872 4.198737 3.896745 4.239109 2.930797 0.000000 3.611737 3.684080 4.782129 4.031288 2.582519 2.947112 1.579842 2.971645 4.593155 0.000000 4.273521 4.516090 5.440867 4.482596 3.160965 3.560525 2.191408 3.691977 5.548705 0.965651 0.000000 3.526644 4.007694 3.475025 4.729515 2.550082 1.526866 2.967653 3.203310 3.911056 3.853571 4.437888 0.000000 4.100409 4.793395 3.888513 5.187957 3.067155 2.100758 3.547135 3.998611 4.848683 4.453850 4.888915 0.965996 0.000000 4.010491 4.012745 5.009097 4.688207 2.853907 2.866204 2.005918 2.127805 4.244860 0.992505 1.577748 3.379769 4.000982 0.000000 3.638883 3.945596 3.316768 4.957115 3.041121 2.073778 3.583000 3.495716 3.490193 4.545613 5.235396 0.995562 1.575118 4.079893 0.000000 4.765764 4.644663 5.415461 5.779467 3.647421 3.154114 3.171258 0.979539 3.721327 2.703773 3.255779 2.840963 3.483116 1.736038 3.378042 0.000000 4.283093 4.342931 4.737196 5.395374 3.141020 2.442344 2.922873 1.547928 3.587354 2.959846 3.551891 1.878629 2.530986 2.122283 2.454263 0.976324 0.000000 3.801971 2.858286 3.843240 5.038233 4.177501 3.887933 4.432344 3.725308 0.980562 5.079910 6.037475 3.958100 4.843772 4.830243 3.372902 4.402429 4.087485 0.000000 2.926651 1.907268 3.101541 4.103159 3.500550 3.408488 3.793899 3.849501 1.532495 4.586938 5.533405 3.839365 4.724144 4.512527 3.389812 4.431039 4.095071 0.970030 0.000000 4.259672 4.223761 3.626674 5.623871 4.204417 3.421359 4.814020 4.355851 3.179060 5.802129 6.607059 2.673525 3.154527 5.370269 1.682747 4.556823 3.774551 2.730328 3.040856 0.000000 4.136132 4.248460 3.224231 5.419538 4.310874 3.630886 5.068962 5.155910 3.780065 6.244111 7.030226 3.119061 3.465347 5.933811 2.181106 5.318274 4.494153 3.136116 3.264530 0.965642 0.000000 3.928440 3.589094 3.500328 5.300019 4.039659 3.406830 4.548827 3.969722 2.268327 5.450522 6.328298 2.970208 3.669358 5.068198 2.097239 4.355967 3.715269 1.744902 2.145080 0.988202 1.550898 0.000000 3.857543 2.894996 5.037668 4.320280 3.843038 4.265093 3.223524 3.424548 3.394472 2.794248 3.569641 5.151578 6.035496 3.089205 5.360251 3.953214 4.302206 3.921987 3.443655 5.897687 6.326400 5.142141 0.000000 3.072625 1.984246 4.213135 3.563324 3.360124 3.848214 2.959401 3.726080 3.112633 3.032453 3.868830 4.855141 5.737963 3.396461 4.969869 4.229300 4.364344 3.413599 2.762627 5.394953 5.704890 4.627649 0.969091 0.000000 3.682334 3.060366 4.939266 4.098111 3.342312 3.797357 2.547501 3.127726 3.801005 1.852332 2.593673 4.736573 5.550868 2.263263 5.117008 3.434764 3.810521 4.344142 3.836059 5.923384 6.366690 5.290415 0.977119 1.522236 0.000000 4.855341 3.937085 5.524044 5.913184 4.536097 4.301130 4.167996 1.831748 1.825457 3.859750 4.726710 4.318312 5.245159 3.359970 4.264393 2.798481 3.160961 2.794617 3.060876 4.506716 5.252064 3.778707 2.755281 3.032751 3.024290 0.000000 4.445903 3.449978 5.312982 5.339407 4.221926 4.213882 3.742249 2.217313 2.188612 3.343475 4.216901 4.568964 5.507848 3.073794 4.619845 3.061058 3.466338 3.034780 3.007521 4.979224 5.614252 4.208413 1.783277 2.173351 2.160468 0.986308 0.000000 5.773662 4.769911 6.439174 6.792480 5.491101 5.260732 5.080453 2.495259 2.439881 4.616609 5.426289 5.202386 6.108691 4.102372 5.112694 3.461131 3.941708 3.401568 3.790859 5.220177 5.996030 4.475758 3.269903 3.677907 3.645830 0.965208 1.560920 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9049,-.612,-.154;-1.0616,-.6083,-1.3022;-2.6496,.5652,-.1213;-2.7112,-1.7475,-.185;-1.0803,-.6529,1.0979;-.6988,.2425,1.4221;-.3355,-1.3399,1.158;2.6601,.2305,.7148;1.3811,1.2677,-1.7096;1.0042,-2.1607,1.3236;1.0327,-2.8065,2.041;-.0123,1.5054,1.937;-.3774,1.8167,2.7755;1.6275,-1.426,1.5617;-.1476,2.2362,1.2747;2.4431,.1033,1.6615;1.6712,.6804,1.8174;.528,1.6682,-1.9806;-.11,.9475,-1.8603;-.3127,3.3355,.0114;-1.2567,3.473,-.1387;-.0106,2.7781,-.7466;1.4059,-2.116,-1.4413;.5406,-1.7285,-1.6419;1.3334,-2.3323,-.4912;2.7757,.252,-1.1132;2.3883,-.6336,-1.3091;3.6139,.2913,-1.5902; 0.5768144 0.5041665 0.4201778 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= 1.65D-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 -936.559860953207 -936.559860953 1 9.335126106250e+02 -4.128044057826e+03 1.303573956455e+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. PT108.400S Fri May 5 10:56:36 2023 -24.65943 -24.65163 -24.65008 -19.17166 -19.14147 -19.14145 -19.13142 -19.12621 -19.12458 -19.12135 -19.11853 -6.87480 -1.21186 -1.16845 -1.16602 -1.07148 -1.03195 -1.03136 -1.02253 -1.01541 -1.01072 -1.00188 -0.99936 -0.60224 -0.58729 -0.55466 -0.54967 -0.54522 -0.54215 -0.53211 -0.53039 -0.52692 -0.52418 -0.51274 -0.50290 -0.45545 -0.43542 -0.43043 -0.42863 -0.42083 -0.41422 -0.40810 -0.40192 -0.40104 -0.39452 -0.38668 -0.37906 -0.37758 -0.36725 -0.34535 -0.34026 -0.33146 -0.32649 -0.32477 -0.32143 -0.31973 -0.00480 0.02236 0.02583 0.02888 0.05815 0.06990 0.07550 0.07875 0.09084 0.11018 0.11426 0.12136 0.12655 0.13016 0.13786 0.15044 0.15440 0.16004 0.16481 0.17251 0.17476 0.18329 0.19081 0.19553 0.20019 0.20206 0.20928 0.21157 0.22149 0.22897 0.23439 0.23863 0.24184 0.24718 0.24998 0.25509 0.25897 0.26146 0.26707 0.27097 0.27807 0.28297 0.28584 0.28694 0.29168 0.29694 0.30084 0.30772 0.31040 0.31962 0.32151 0.33246 0.33991 0.35838 0.35990 0.38623 0.39120 0.41819 0.42935 0.43794 0.45135 0.45503 0.46848 0.47674 0.48960 0.50349 0.51080 0.52300 0.52993 0.53631 0.54526 0.55289 0.55964 0.56912 0.57736 0.58133 0.59102 0.59491 0.61116 0.61614 0.63605 0.64969 0.65922 0.67844 0.68545 0.69524 0.71969 0.77437 0.92793 0.93705 0.95534 0.96590 0.97353 0.98207 0.99414 1.00185 1.01103 1.01825 1.02330 1.03244 1.04378 1.05674 1.06915 1.07254 1.07670 1.08292 1.10451 1.10477 1.11034 1.12658 1.14235 1.15437 1.16675 1.19761 1.22964 1.24169 1.24652 1.27466 1.28580 1.28935 1.30284 1.30747 1.32004 1.33726 1.34080 1.35323 1.36261 1.37296 1.37824 1.38356 1.38933 1.39569 1.40861 1.41843 1.43050 1.43796 1.44150 1.45877 1.46961 1.47954 1.48746 1.49438 1.50451 1.50679 1.52024 1.52490 1.55580 1.57503 1.59765 1.61124 1.62888 1.63681 1.65566 1.66091 1.66929 1.69567 1.73901 1.74863 1.76915 1.78796 1.79476 1.81812 1.83158 1.85182 1.88857 1.95182 2.01865 2.02267 2.03820 2.04401 2.04717 2.08102 2.12201 2.16217 2.20096 2.23593 2.25044 2.27932 2.28282 2.30994 2.33605 2.36281 2.37663 2.39647 2.39825 2.41412 2.45528 2.46591 2.57765 2.58328 2.63245 2.63653 2.68006 2.68450 2.69786 2.70892 2.74705 2.76846 2.77307 2.80682 2.82137 2.84649 2.88338 2.91245 3.07446 3.07594 3.08256 3.10373 3.11097 3.12028 3.12873 3.13653 3.14594 3.15417 3.16191 3.16855 3.17532 3.19521 3.22069 3.27634 3.30196 3.30590 3.31430 3.33429 3.34468 3.36393 3.38863 3.47301 3.64135 3.68172 3.69198 3.70979 3.72379 3.73457 3.74277 3.77221 3.78499 3.79773 3.80042 3.80456 3.82795 3.83910 3.87981 3.88427 3.90996 3.91248 3.92764 3.93316 3.93798 3.94767 3.95199 3.96748 3.97393 4.08350 4.23644 4.25563 4.38739 4.63581 4.64959 5.01423 5.01765 5.02982 5.03341 5.04196 5.05212 5.06644 5.10178 5.37443 5.39735 5.41352 5.43718 5.44121 5.46564 5.49470 5.55526 5.63974 5.65493 5.66440 5.67654 5.68026 5.68482 5.73383 5.75377 6.31581 6.32607 6.33343 6.39700 6.40595 6.43041 6.49441 6.59502 6.64538 14.54457 49.88219 49.90171 49.91383 49.92083 49.93314 49.93625 49.94484 49.97371 66.82745 66.83689 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 0.985762 -0.445892 -0.427010 -0.390336 -0.854385 0.579167 0.551685 0.383789 0.380352 -0.796871 0.366102 -0.812521 0.350260 0.418919 0.465280 -0.733795 0.374974 -0.678397 0.290520 -0.720080 0.306932 0.401549 -0.644784 0.301081 0.354525 -0.761005 0.403792 0.350386 -0.00000 4.2601 -0.0568 5.9050 7.2815 -87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271 -7.8094 -1.5078 9.3172 -12.4216 -8.8401 -3.2271 65.8323 -29.1814 51.7387 -15.4442 26.0962 -35.4465 -12.2729 -3.7831 52.6598 -17.5326 -1433.7276 -1366.2790 -757.0876 -38.8992 -162.5697 -105.6984 -73.4108 -32.2829 37.6324 -458.9727 -376.2339 -310.0376 -34.9166 43.9135 -24.4701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-122 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.559861 RMSD=1.047e-09 Dipole=0.0288512,1.82392,2.2089418 Quadrupole=-0.5390587,-7.2768706,7.8159293,9.3028107,1.3616602,-5.4912991 PG=C01 [X(B1F3H16O8)] 0 0.5647964199 -1.853145248 -0.0223245185 0 0.620194197 -1.087915971 -1.2227521679 0 -0.6397762357 -2.5516722085 0.0275608764 0 1.6698852125 -2.6996897016 0.0291954357 0 0.6063160242 -0.9496467084 1.1738301967 0 -0.2818186399 -0.5160003074 1.4486851382 0 1.3189245063 -0.2274441405 1.2035063485 0 -0.1277016489 2.7863279063 0.5247759007 0 -1.1532566191 1.3877413472 -1.8377997594 0 2.1848521791 1.0901831674 1.3031488145 0 2.8137584158 1.1429521347 2.0340206158 0 -1.5302710527 0.2474931269 1.8843031391 0 -1.8750695073 -0.0500875742 2.7361875775 0 1.4683199432 1.7536065245 1.4806817588 0 -2.2495374165 0.094852213 1.2131102902 0 -0.0314622346 2.6279331649 1.4866213576 0 -0.6405055388 1.8890336541 1.6771544193 0 -1.5785938411 0.5334561433 -2.063157068 0 -0.8852547545 -0.1204737296 -1.8825626498 0 -3.3234571964 -0.1140566281 -0.0654403661 0 -3.4924017959 -1.0603573497 -0.157291992 0 -2.7371696482 0.1173666687 -0.8265267441 0 2.2216389355 1.3098030502 -1.4822119677 0 1.8071136525 0.4474921041 -1.6362447583 0 2.4122069104 1.2924814325 -0.524013161 0 -0.1009601625 2.781647034 -1.3067704227 0 0.7740951228 2.3508938588 -1.4535151555 0 -0.0974677597 3.587361094 -1.8382195968 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 scrf=(smd,Solvent=Water) 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF15 water 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 56 954.4170518419 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) -0.0308884317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424665 0.000000 1.393350 2.300737 0.000000 1.393023 2.295003 2.314400 0.000000 1.499606 2.400608 2.330915 2.346064 0.000000 2.160690 2.877028 2.508324 3.254627 1.025855 0.000000 2.171238 2.667464 3.259048 2.759380 1.015021 1.644918 0.000000 4.722667 4.315434 5.385507 5.794248 3.862326 3.432598 3.411191 0.000000 4.092799 3.106814 4.388874 5.306872 4.198737 3.896745 4.239109 2.930797 0.000000 3.611737 3.684080 4.782129 4.031288 2.582519 2.947112 1.579842 2.971645 4.593155 0.000000 4.273521 4.516090 5.440867 4.482596 3.160965 3.560525 2.191408 3.691977 5.548705 0.965651 0.000000 3.526644 4.007694 3.475025 4.729515 2.550082 1.526866 2.967653 3.203310 3.911056 3.853571 4.437888 0.000000 4.100409 4.793395 3.888513 5.187957 3.067155 2.100758 3.547135 3.998611 4.848683 4.453850 4.888915 0.965996 0.000000 4.010491 4.012745 5.009097 4.688207 2.853907 2.866204 2.005918 2.127805 4.244860 0.992505 1.577748 3.379769 4.000982 0.000000 3.638883 3.945596 3.316768 4.957115 3.041121 2.073778 3.583000 3.495716 3.490193 4.545613 5.235396 0.995562 1.575118 4.079893 0.000000 4.765764 4.644663 5.415461 5.779467 3.647421 3.154114 3.171258 0.979539 3.721327 2.703773 3.255779 2.840963 3.483116 1.736038 3.378042 0.000000 4.283093 4.342931 4.737196 5.395374 3.141020 2.442344 2.922873 1.547928 3.587354 2.959846 3.551891 1.878629 2.530986 2.122283 2.454263 0.976324 0.000000 3.801971 2.858286 3.843240 5.038233 4.177501 3.887933 4.432344 3.725308 0.980562 5.079910 6.037475 3.958100 4.843772 4.830243 3.372902 4.402429 4.087485 0.000000 2.926651 1.907268 3.101541 4.103159 3.500550 3.408488 3.793899 3.849501 1.532495 4.586938 5.533405 3.839365 4.724144 4.512527 3.389812 4.431039 4.095071 0.970030 0.000000 4.259672 4.223761 3.626674 5.623871 4.204417 3.421359 4.814020 4.355851 3.179060 5.802129 6.607059 2.673525 3.154527 5.370269 1.682747 4.556823 3.774551 2.730328 3.040856 0.000000 4.136132 4.248460 3.224231 5.419538 4.310874 3.630886 5.068962 5.155910 3.780065 6.244111 7.030226 3.119061 3.465347 5.933811 2.181106 5.318274 4.494153 3.136116 3.264530 0.965642 0.000000 3.928440 3.589094 3.500328 5.300019 4.039659 3.406830 4.548827 3.969722 2.268327 5.450522 6.328298 2.970208 3.669358 5.068198 2.097239 4.355967 3.715269 1.744902 2.145080 0.988202 1.550898 0.000000 3.857543 2.894996 5.037668 4.320280 3.843038 4.265093 3.223524 3.424548 3.394472 2.794248 3.569641 5.151578 6.035496 3.089205 5.360251 3.953214 4.302206 3.921987 3.443655 5.897687 6.326400 5.142141 0.000000 3.072625 1.984246 4.213135 3.563324 3.360124 3.848214 2.959401 3.726080 3.112633 3.032453 3.868830 4.855141 5.737963 3.396461 4.969869 4.229300 4.364344 3.413599 2.762627 5.394953 5.704890 4.627649 0.969091 0.000000 3.682334 3.060366 4.939266 4.098111 3.342312 3.797357 2.547501 3.127726 3.801005 1.852332 2.593673 4.736573 5.550868 2.263263 5.117008 3.434764 3.810521 4.344142 3.836059 5.923384 6.366690 5.290415 0.977119 1.522236 0.000000 4.855341 3.937085 5.524044 5.913184 4.536097 4.301130 4.167996 1.831748 1.825457 3.859750 4.726710 4.318312 5.245159 3.359970 4.264393 2.798481 3.160961 2.794617 3.060876 4.506716 5.252064 3.778707 2.755281 3.032751 3.024290 0.000000 4.445903 3.449978 5.312982 5.339407 4.221926 4.213882 3.742249 2.217313 2.188612 3.343475 4.216901 4.568964 5.507848 3.073794 4.619845 3.061058 3.466338 3.034780 3.007521 4.979224 5.614252 4.208413 1.783277 2.173351 2.160468 0.986308 0.000000 5.773662 4.769911 6.439174 6.792480 5.491101 5.260732 5.080453 2.495259 2.439881 4.616609 5.426289 5.202386 6.108691 4.102372 5.112694 3.461131 3.941708 3.401568 3.790859 5.220177 5.996030 4.475758 3.269903 3.677907 3.645830 0.965208 1.560920 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9049,-.612,-.154;-1.0616,-.6083,-1.3022;-2.6496,.5652,-.1213;-2.7112,-1.7475,-.185;-1.0803,-.6529,1.0979;-.6988,.2425,1.4221;-.3355,-1.3399,1.158;2.6601,.2305,.7148;1.3811,1.2677,-1.7096;1.0042,-2.1607,1.3236;1.0327,-2.8065,2.041;-.0123,1.5054,1.937;-.3774,1.8167,2.7755;1.6275,-1.426,1.5617;-.1476,2.2362,1.2747;2.4431,.1033,1.6615;1.6712,.6804,1.8174;.528,1.6682,-1.9806;-.11,.9475,-1.8603;-.3127,3.3355,.0114;-1.2567,3.473,-.1387;-.0106,2.7781,-.7466;1.4059,-2.116,-1.4413;.5406,-1.7285,-1.6419;1.3334,-2.3323,-.4912;2.7757,.252,-1.1132;2.3883,-.6336,-1.3091;3.6139,.2913,-1.5902; 0.5768144 0.5041665 0.4201778 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= 1.65D-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 -936.559860953206 -936.559860953 1 9.335126106250e+02 -4.128044057826e+03 1.303573956455e+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 7.7486 160.01 0.0346 0.000 56 57 0.67406 56 60 -0.11054 -936.275104098 2 Singlet-A 7.8418 158.11 0.0442 0.000 55 57 0.67587 55 59 0.13129 3 Singlet-A 7.8875 157.19 0.0650 0.000 54 57 0.66960 54 58 -0.17529 4 Singlet-A 7.9135 156.67 0.0209 0.000 53 57 0.66238 53 58 0.13943 5 Singlet-A 8.0850 153.35 0.1175 0.000 52 57 0.66368 52 59 0.12065 53 58 -0.11002 6 Singlet-A 8.2693 149.93 0.0315 0.000 50 58 -0.12600 51 57 0.67169 51 60 0.10472 7 Singlet-A 8.4194 147.26 0.0960 0.000 50 57 0.66542 51 58 -0.16585 8 Singlet-A 8.6297 143.67 0.0124 0.000 53 57 -0.11381 53 58 0.11362 55 58 0.10750 56 57 -0.10523 56 58 0.65138 9 Singlet-A 8.7329 141.97 0.0221 0.000 55 58 0.66048 55 59 -0.14952 56 58 -0.10543 10 Singlet-A 8.7719 141.34 0.0072 0.000 53 58 0.32774 53 59 -0.11095 56 57 -0.13714 56 59 0.45928 56 60 -0.31934 11 Singlet-A 8.7789 141.23 0.0146 0.000 54 57 0.20168 54 58 0.64872 54 60 0.10273 12 Singlet-A 8.8043 140.82 0.0170 0.000 52 57 0.10816 52 58 -0.17310 53 57 -0.15265 53 58 0.51058 56 58 -0.13359 56 59 -0.15931 56 60 0.32061 13 Singlet-A 8.8319 140.38 0.0021 0.000 53 58 -0.13082 56 58 0.11334 56 59 0.43681 56 60 0.49438 14 Singlet-A 8.8570 139.98 0.0119 0.000 55 57 -0.12617 55 58 0.15789 55 59 0.63710 55 61 0.12114 15 Singlet-A 8.8800 139.62 0.0062 0.000 52 58 0.11082 53 59 -0.10548 55 60 0.64496 16 Singlet-A 8.9211 138.98 0.0095 0.000 52 57 -0.10437 52 58 -0.28874 52 59 0.20636 52 60 -0.15209 52 61 0.14558 53 57 -0.10691 53 59 0.28909 53 60 -0.16767 54 59 -0.24294 54 60 0.15973 55 60 0.20168 56 59 0.13349 17 Singlet-A 8.9385 138.71 0.0188 0.000 49 57 0.11589 52 58 -0.17687 53 59 0.13785 54 58 0.13589 54 59 0.42325 54 60 -0.41231 55 60 0.10074 18 Singlet-A 8.9532 138.48 0.0006 0.000 54 59 0.44913 54 60 0.51749 19 Singlet-A 9.0061 137.67 0.0068 0.000 49 57 0.47598 52 58 -0.20124 52 60 0.13143 53 59 -0.31591 53 60 -0.21938 54 59 -0.13739 20 Singlet-A 9.0331 137.25 0.0034 0.000 49 57 0.37901 52 58 0.39879 53 58 0.11235 53 59 0.38181 PT5606.100S Fri May 5 11:08:19 2023 -24.65943 -24.65163 -24.65008 -19.17166 -19.14147 -19.14145 -19.13142 -19.12621 -19.12458 -19.12135 -19.11853 -6.87480 -1.21186 -1.16845 -1.16602 -1.07148 -1.03195 -1.03136 -1.02253 -1.01541 -1.01072 -1.00188 -0.99936 -0.60224 -0.58729 -0.55466 -0.54967 -0.54522 -0.54215 -0.53211 -0.53039 -0.52692 -0.52418 -0.51274 -0.50290 -0.45545 -0.43542 -0.43043 -0.42863 -0.42083 -0.41422 -0.40810 -0.40192 -0.40104 -0.39452 -0.38668 -0.37906 -0.37758 -0.36725 -0.34535 -0.34026 -0.33146 -0.32649 -0.32477 -0.32143 -0.31973 -0.00480 0.02236 0.02583 0.02888 0.05815 0.06990 0.07550 0.07875 0.09084 0.11018 0.11426 0.12136 0.12655 0.13016 0.13786 0.15044 0.15440 0.16004 0.16481 0.17251 0.17476 0.18329 0.19081 0.19553 0.20019 0.20206 0.20928 0.21157 0.22149 0.22897 0.23439 0.23863 0.24184 0.24718 0.24998 0.25509 0.25897 0.26146 0.26707 0.27097 0.27807 0.28297 0.28584 0.28694 0.29168 0.29694 0.30084 0.30772 0.31040 0.31962 0.32151 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49.97371 66.82745 66.83689 66.84965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 0.985762 -0.445892 -0.427010 -0.390336 -0.854385 0.579167 0.551685 0.383789 0.380352 -0.796871 0.366102 -0.812521 0.350260 0.418919 0.465280 -0.733795 0.374974 -0.678397 0.290520 -0.720080 0.306932 0.401549 -0.644784 0.301081 0.354525 -0.761005 0.403792 0.350386 -0.00000 4.2601 -0.0568 5.9050 7.2815 -87.1326 -80.8310 -70.0060 -12.4216 -8.8401 -3.2271 -7.8094 -1.5078 9.3172 -12.4216 -8.8401 -3.2271 65.8323 -29.1814 51.7387 -15.4442 26.0962 -35.4465 -12.2729 -3.7831 52.6598 -17.5326 -1433.7276 -1366.2790 -757.0876 -38.8992 -162.5697 -105.6984 -73.4108 -32.2829 37.6324 -458.9727 -376.2339 -310.0376 -34.9166 43.9135 -24.4701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-122 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.559861 RMSD=1.047e-09 PG=C01 [X(B1F3H16O8)] 0 0.5647964199 -1.853145248 -0.0223245185 0 0.620194197 -1.087915971 -1.2227521679 0 -0.6397762357 -2.5516722085 0.0275608764 0 1.6698852125 -2.6996897016 0.0291954357 0 0.6063160242 -0.9496467084 1.1738301967 0 -0.2818186399 -0.5160003074 1.4486851382 0 1.3189245063 -0.2274441405 1.2035063485 0 -0.1277016489 2.7863279063 0.5247759007 0 -1.1532566191 1.3877413472 -1.8377997594 0 2.1848521791 1.0901831674 1.3031488145 0 2.8137584158 1.1429521347 2.0340206158 0 -1.5302710527 0.2474931269 1.8843031391 0 -1.8750695073 -0.0500875742 2.7361875775 0 1.4683199432 1.7536065245 1.4806817588 0 -2.2495374165 0.094852213 1.2131102902 0 -0.0314622346 2.6279331649 1.4866213576 0 -0.6405055388 1.8890336541 1.6771544193 0 -1.5785938411 0.5334561433 -2.063157068 0 -0.8852547545 -0.1204737296 -1.8825626498 0 -3.3234571964 -0.1140566281 -0.0654403661 0 -3.4924017959 -1.0603573497 -0.157291992 0 -2.7371696482 0.1173666687 -0.8265267441 0 2.2216389355 1.3098030502 -1.4822119677 0 1.8071136525 0.4474921041 -1.6362447583 0 2.4122069104 1.2924814325 -0.524013161 0 -0.1009601625 2.781647034 -1.3067704227 0 0.7740951228 2.3508938588 -1.4535151555 0 -0.0974677597 3.587361094 -1.8382195968 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 scrf=(smd,Solvent=Water) 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:.5648,-1.8531,-.0223;.6202,-1.0879,-1.2228;-.6398,-2.5517,.0276;1.6699,-2.6997,.0292;.6063,-.9496,1.1738;-.2818,-.516,1.4487;1.3189,-.2274,1.2035;-.1277,2.7863,.5248;-1.1533,1.3877,-1.8378;2.1849,1.0902,1.3031;2.8138,1.143,2.034;-1.5303,.2475,1.8843;-1.8751,-.0501,2.7362;1.4683,1.7536,1.4807;-2.2495,.0949,1.2131;-.0315,2.6279,1.4866;-.6405,1.889,1.6772;-1.5786,.5335,-2.0632;-.8853,-.1205,-1.8826;-3.3235,-.1141,-.0654;-3.4924,-1.0604,-.1573;-2.7372,.1174,-.8265;2.2216,1.3098,-1.4822;1.8071,.4475,-1.6362;2.4122,1.2925,-.524;-.101,2.7816,-1.3068;.7741,2.3509,-1.4535;-.0975,3.5874,-1.8382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF15 water 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 56 954.4170518419 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) -0.0308884317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424665 0.000000 1.393350 2.300737 0.000000 1.393023 2.295003 2.314400 0.000000 1.499606 2.400608 2.330915 2.346064 0.000000 2.160690 2.877028 2.508324 3.254627 1.025855 0.000000 2.171238 2.667464 3.259048 2.759380 1.015021 1.644918 0.000000 4.722667 4.315434 5.385507 5.794248 3.862326 3.432598 3.411191 0.000000 4.092799 3.106814 4.388874 5.306872 4.198737 3.896745 4.239109 2.930797 0.000000 3.611737 3.684080 4.782129 4.031288 2.582519 2.947112 1.579842 2.971645 4.593155 0.000000 4.273521 4.516090 5.440867 4.482596 3.160965 3.560525 2.191408 3.691977 5.548705 0.965651 0.000000 3.526644 4.007694 3.475025 4.729515 2.550082 1.526866 2.967653 3.203310 3.911056 3.853571 4.437888 0.000000 4.100409 4.793395 3.888513 5.187957 3.067155 2.100758 3.547135 3.998611 4.848683 4.453850 4.888915 0.965996 0.000000 4.010491 4.012745 5.009097 4.688207 2.853907 2.866204 2.005918 2.127805 4.244860 0.992505 1.577748 3.379769 4.000982 0.000000 3.638883 3.945596 3.316768 4.957115 3.041121 2.073778 3.583000 3.495716 3.490193 4.545613 5.235396 0.995562 1.575118 4.079893 0.000000 4.765764 4.644663 5.415461 5.779467 3.647421 3.154114 3.171258 0.979539 3.721327 2.703773 3.255779 2.840963 3.483116 1.736038 3.378042 0.000000 4.283093 4.342931 4.737196 5.395374 3.141020 2.442344 2.922873 1.547928 3.587354 2.959846 3.551891 1.878629 2.530986 2.122283 2.454263 0.976324 0.000000 3.801971 2.858286 3.843240 5.038233 4.177501 3.887933 4.432344 3.725308 0.980562 5.079910 6.037475 3.958100 4.843772 4.830243 3.372902 4.402429 4.087485 0.000000 2.926651 1.907268 3.101541 4.103159 3.500550 3.408488 3.793899 3.849501 1.532495 4.586938 5.533405 3.839365 4.724144 4.512527 3.389812 4.431039 4.095071 0.970030 0.000000 4.259672 4.223761 3.626674 5.623871 4.204417 3.421359 4.814020 4.355851 3.179060 5.802129 6.607059 2.673525 3.154527 5.370269 1.682747 4.556823 3.774551 2.730328 3.040856 0.000000 4.136132 4.248460 3.224231 5.419538 4.310874 3.630886 5.068962 5.155910 3.780065 6.244111 7.030226 3.119061 3.465347 5.933811 2.181106 5.318274 4.494153 3.136116 3.264530 0.965642 0.000000 3.928440 3.589094 3.500328 5.300019 4.039659 3.406830 4.548827 3.969722 2.268327 5.450522 6.328298 2.970208 3.669358 5.068198 2.097239 4.355967 3.715269 1.744902 2.145080 0.988202 1.550898 0.000000 3.857543 2.894996 5.037668 4.320280 3.843038 4.265093 3.223524 3.424548 3.394472 2.794248 3.569641 5.151578 6.035496 3.089205 5.360251 3.953214 4.302206 3.921987 3.443655 5.897687 6.326400 5.142141 0.000000 3.072625 1.984246 4.213135 3.563324 3.360124 3.848214 2.959401 3.726080 3.112633 3.032453 3.868830 4.855141 5.737963 3.396461 4.969869 4.229300 4.364344 3.413599 2.762627 5.394953 5.704890 4.627649 0.969091 0.000000 3.682334 3.060366 4.939266 4.098111 3.342312 3.797357 2.547501 3.127726 3.801005 1.852332 2.593673 4.736573 5.550868 2.263263 5.117008 3.434764 3.810521 4.344142 3.836059 5.923384 6.366690 5.290415 0.977119 1.522236 0.000000 4.855341 3.937085 5.524044 5.913184 4.536097 4.301130 4.167996 1.831748 1.825457 3.859750 4.726710 4.318312 5.245159 3.359970 4.264393 2.798481 3.160961 2.794617 3.060876 4.506716 5.252064 3.778707 2.755281 3.032751 3.024290 0.000000 4.445903 3.449978 5.312982 5.339407 4.221926 4.213882 3.742249 2.217313 2.188612 3.343475 4.216901 4.568964 5.507848 3.073794 4.619845 3.061058 3.466338 3.034780 3.007521 4.979224 5.614252 4.208413 1.783277 2.173351 2.160468 0.986308 0.000000 5.773662 4.769911 6.439174 6.792480 5.491101 5.260732 5.080453 2.495259 2.439881 4.616609 5.426289 5.202386 6.108691 4.102372 5.112694 3.461131 3.941708 3.401568 3.790859 5.220177 5.996030 4.475758 3.269903 3.677907 3.645830 0.965208 1.560920 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9049,-.612,-.154;-1.0616,-.6083,-1.3022;-2.6496,.5652,-.1213;-2.7112,-1.7475,-.185;-1.0803,-.6529,1.0979;-.6988,.2425,1.4221;-.3355,-1.3399,1.158;2.6601,.2305,.7148;1.3811,1.2677,-1.7096;1.0042,-2.1607,1.3236;1.0327,-2.8065,2.041;-.0123,1.5054,1.937;-.3774,1.8167,2.7755;1.6275,-1.426,1.5617;-.1476,2.2362,1.2747;2.4431,.1033,1.6615;1.6712,.6804,1.8174;.528,1.6682,-1.9806;-.11,.9475,-1.8603;-.3127,3.3355,.0114;-1.2567,3.473,-.1387;-.0106,2.7781,-.7466;1.4059,-2.116,-1.4413;.5406,-1.7285,-1.6419;1.3334,-2.3323,-.4912;2.7757,.252,-1.1132;2.3883,-.6336,-1.3091;3.6139,.2913,-1.5902; 0.5768144 0.5041665 0.4201778 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= 4.60D-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 -936.566060875475 -936.603432815244 -0.037371939769 -936.603603670882 -0.000170855638 -936.603757952432 -0.000154281550 -936.603767411904 -0.000009459472 -936.603768246358 -0.000000834454 -936.603768269383 -0.000000023025 -936.603768277771 -0.000000008388 -936.603768277833 -0.000000000063 -936.603768278 9 9.333925376693e+02 -4.128362321762e+03 1.303968386022e+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. PT2479.900S Fri May 5 11:13:30 2023 -24.65731 -24.64943 -24.64806 -19.16959 -19.14094 -19.14091 -19.13102 -19.12592 -19.12448 -19.12116 -19.11851 -6.86409 -1.20783 -1.16524 -1.16260 -1.06922 -1.03095 -1.03022 -1.02144 -1.01431 -1.00963 -1.00074 -0.99828 -0.59866 -0.58506 -0.55275 -0.54854 -0.54297 -0.54097 -0.53092 -0.52921 -0.52572 -0.52226 -0.50995 -0.50002 -0.45491 -0.43437 -0.43014 -0.42750 -0.41996 -0.41353 -0.40771 -0.40148 -0.40029 -0.39426 -0.38621 -0.37876 -0.37701 -0.36690 -0.34526 -0.34016 -0.33165 -0.32655 -0.32504 -0.32169 -0.31992 -0.00541 0.02173 0.02526 0.02789 0.05656 0.06760 0.07359 0.07770 0.08923 0.10805 0.11238 0.11969 0.12523 0.12786 0.13597 0.14582 0.14839 0.15772 0.16118 0.17013 0.17174 0.17912 0.18508 0.18956 0.19584 0.19764 0.20416 0.20924 0.21731 0.22542 0.22695 0.23110 0.23691 0.24242 0.24530 0.25160 0.25441 0.25634 0.26098 0.26733 0.26957 0.27293 0.27626 0.28104 0.28318 0.28999 0.29039 0.29649 0.30024 0.31014 0.31078 0.32125 0.32732 0.34919 0.35114 0.37141 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5.75384 5.77904 5.79670 5.81321 5.82800 5.86334 5.88988 5.90656 5.92012 5.95931 5.98094 6.08088 6.38497 6.45509 6.48215 6.49788 6.54389 6.58597 6.64020 6.64289 6.64682 6.64859 6.66868 6.71290 6.72677 6.74139 6.77325 6.78754 6.86088 6.90962 6.91511 6.92906 6.93753 6.94817 6.96318 6.97927 7.00041 7.00876 7.01513 7.02240 7.03233 7.05028 7.08396 7.09434 7.11448 7.12365 7.14650 7.16836 7.17077 7.22313 7.34951 7.36878 7.40802 7.43588 7.44418 7.64943 8.02789 8.04913 14.36846 14.37054 14.38333 14.38508 14.39236 14.39720 14.40169 14.40666 14.40844 14.41369 14.41797 14.42657 14.43849 14.45135 14.45387 14.46120 14.46772 14.47639 14.48808 14.49150 14.50835 14.51173 14.52135 14.60728 14.66447 14.67342 14.67849 14.68298 14.69168 14.70055 14.71721 14.77363 14.97141 15.03224 15.04091 15.05584 15.06217 15.08191 15.09159 15.09832 15.99567 19.31960 19.33741 19.35213 19.36062 19.36827 19.38689 19.39242 19.40560 19.44556 19.45434 19.48647 19.56589 19.56911 19.62327 19.63310 50.02403 50.03290 50.04550 50.05155 50.06810 50.07371 50.09303 50.11384 66.98100 67.06745 67.07721 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 1.274686 -0.450474 -0.428792 -0.488472 -1.161187 0.690521 0.648448 0.421795 0.423561 -0.807684 0.325721 -0.848034 0.306285 0.480208 0.528783 -0.842599 0.412700 -0.775387 0.328322 -0.787501 0.285055 0.486412 -0.708310 0.321199 0.361073 -0.762942 0.455675 0.310938 -0.00000 4.4115 0.0062 5.8475 7.3249 -86.3402 -79.6142 -69.2523 -12.1646 -8.6531 -3.1385 -7.9379 -1.2120 9.1499 -12.1646 -8.6531 -3.1385 66.7322 -27.3719 50.9459 -14.0262 25.5662 -34.4712 -11.2516 -3.5883 51.5545 -17.1808 -1424.2279 -1348.3249 -750.9758 -38.1495 -158.4277 -103.8866 -71.0360 -30.7508 37.0983 -456.2915 -371.9061 -306.4300 -34.1977 41.3658 -24.4240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-122 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF15water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6037683 RMSD=8.217e-09 Dipole=0.0068818,1.8827007,2.181849 Quadrupole=-0.3310759,-7.3399728,7.6710487,9.094213,1.3227265,-5.3590103 PG=C01 [X(B1F3H16O8)] 0 0.5647964199 -1.853145248 -0.0223245185 0 0.620194197 -1.087915971 -1.2227521679 0 -0.6397762357 -2.5516722085 0.0275608764 0 1.6698852125 -2.6996897016 0.0291954357 0 0.6063160242 -0.9496467084 1.1738301967 0 -0.2818186399 -0.5160003074 1.4486851382 0 1.3189245063 -0.2274441405 1.2035063485 0 -0.1277016489 2.7863279063 0.5247759007 0 -1.1532566191 1.3877413472 -1.8377997594 0 2.1848521791 1.0901831674 1.3031488145 0 2.8137584158 1.1429521347 2.0340206158 0 -1.5302710527 0.2474931269 1.8843031391 0 -1.8750695073 -0.0500875742 2.7361875775 0 1.4683199432 1.7536065245 1.4806817588 0 -2.2495374165 0.094852213 1.2131102902 0 -0.0314622346 2.6279331649 1.4866213576 0 -0.6405055388 1.8890336541 1.6771544193 0 -1.5785938411 0.5334561433 -2.063157068 0 -0.8852547545 -0.1204737296 -1.8825626498 0 -3.3234571964 -0.1140566281 -0.0654403661 0 -3.4924017959 -1.0603573497 -0.157291992 0 -2.7371696482 0.1173666687 -0.8265267441 0 2.2216389355 1.3098030502 -1.4822119677 0 1.8071136525 0.4474921041 -1.6362447583 0 2.4122069104 1.2924814325 -0.524013161 0 -0.1009601625 2.781647034 -1.3067704227 0 0.7740951228 2.3508938588 -1.4535151555 0 -0.0974677597 3.587361094 -1.8382195968