Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 8h2O-BF3/ CONF40 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5851,.0768,.3688;2.6695,.722,.8829;.667,1.0186,-.1639;1.9193,-.8317,-.6381;.9195,-.7081,1.4671;.6019,-.147,2.2664;.1529,-1.3411,1.1751;-.0268,2.4918,-3.0424;-1.3712,.5057,-2.7001;-.9989,-2.1432,.7113;-1.7235,-1.5,.5565;-.0299,.7415,3.2967;-.6893,1.2617,2.7685;-.7692,-2.4844,-.168;.5929,1.3714,3.6668;.0607,1.5466,-2.9102;.4961,1.4371,-2.056;-1.9924,-.2037,-2.4405;-1.4644,-1.0125,-2.5015;-1.6149,1.9741,1.5554;-2.1054,1.2699,1.0912;-.9346,2.2258,.9247;-.0479,-2.3226,-1.9732;.3009,-3.0501,-2.4917;.7166,-1.7992,-1.6881;-2.728,-.1296,.0496;-2.4697,-.0838,-.9197;-3.6774,-.2676,.0692; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084034/Gau-29417.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084034/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF40/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 23 21 22 26 24 25 27 28 1.3625 1.419 1.3968 1.5051 1.8668 1.027 1.0362 1.5001 1.4781 0.9583 1.7827 0.978 0.9812 0.9708 1.7731 0.9922 0.9601 1.684 1.9506 0.9649 0.9678 1.5985 2.0004 0.9758 0.9612 1.8523 0.9591 0.9694 1.0041 0.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 9 9 9 19 18 13 13 21 14 14 14 19 19 24 4 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 25 6 7 7 18 11 14 14 13 15 15 23 9 17 17 19 27 27 23 21 22 22 19 24 25 24 25 25 23 21 27 28 27 28 28 110.0137 112.9296 108.88 108.4137 109.5092 107.0144 126.0437 114.8197 116.1148 108.9229 164.799 105.6231 106.8937 105.2002 102.9897 112.341 106.9944 153.7084 121.2463 105.9774 101.0587 104.0588 112.8148 106.5886 156.4853 108.2791 101.21 103.4555 92.1155 124.8826 93.6848 127.7012 106.4119 106.358 162.428 103.4625 99.5272 116.323 114.954 115.455 106.3003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 20 18 5 5 10 12 20 18 6 7 11 13 21 27 6 7 11 13 21 27 12 10 26 20 26 26 12 10 26 20 26 26 21 8 1 1 1 1 21 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9009 167.3446 166.2796 169.531 177.7595 180.2548 182.6626 173.6503 177.5944 183.2231 187.0098 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 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 17 18 18 16 16 7 7 7 14 14 14 7 11 6 6 15 15 10 10 10 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 22 14 19 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 18 18 26 26 26 26 26 26 14 14 20 20 20 20 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 8 17 19 27 21 27 28 21 27 28 23 23 21 22 21 22 19 24 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 28 4 4 4 -174.4084 -52.2342 65.7979 59.0124 -172.3321 -61.3124 67.3431 -178.6268 -49.9713 -40.195 -74.9744 35.9359 54.4338 165.3441 61.3843 -52.2826 -67.1943 179.1388 -116.5278 -149.5702 -33.0424 -40.9807 74.147 -23.6164 93.5118 -153.3966 -133.0852 -15.957 97.1346 -44.3002 67.673 53.9811 -52.3823 169.5542 63.1907 -64.3544 155.1343 42.2462 70.7756 -48.6758 -105.2683 2.9424 135.0893 7.4624 115.6731 -112.18 55.734 -165.5146 -38.7352 -16.1271 -121.6065 113.1312 87.8774 -17.602 -142.8643 -4.0985 89.1996 -132.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 956.5024460987 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= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 31 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00078 0.00205 0.00340 0.00471 0.00527 0.00725 0.00848 0.00884 0.01073 0.01352 0.01458 0.01660 0.01717 0.01944 0.01995 0.02582 0.02905 0.03070 0.03626 0.03824 0.04090 0.04159 0.04521 0.04607 0.04853 0.05240 0.05445 0.05465 0.05936 0.06071 0.06330 0.06405 0.06672 0.06818 0.07676 0.07760 0.08216 0.08483 0.08751 0.09203 0.09511 0.09875 0.10337 0.11137 0.11848 0.12017 0.12782 0.13647 0.14052 0.15844 0.16712 0.16968 0.17990 0.19172 0.20432 0.26003 0.32577 0.37671 0.39312 0.42209 0.44098 0.45186 0.46525 0.48710 0.50914 0.51220 0.51828 0.51954 0.52326 0.53348 0.55486 0.55505 0.55615 0.55701 0.55842 0.61979 2.28842 -1.09888094e-07 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 R30 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 D54 D55 D56 D57 D58 2.57795 2.71813 2.65742 2.84912 3.40150 1.91839 1.94711 2.94881 2.85021 1.81562 3.41276 1.84755 1.85273 1.84066 3.42541 1.87370 1.81734 3.23341 3.59410 1.83410 1.83679 3.10216 3.66313 1.84496 1.82899 3.53414 1.81851 1.84299 1.89160 1.81831 1.92670 1.98696 1.90530 1.88356 1.89398 1.86442 2.30312 2.00803 2.01185 1.89741 2.82149 1.94268 1.89018 1.84331 1.77909 2.11511 1.88404 2.69484 2.36763 1.87026 1.88215 1.82006 1.98177 1.91753 2.80828 2.01080 1.74934 1.81488 1.55396 2.23507 1.67696 2.17091 1.89023 1.86430 2.79692 1.68104 1.70178 2.14418 1.92268 2.10109 1.86954 2.92973 3.10178 2.90992 2.81493 2.86656 2.99521 3.08193 3.15065 2.97446 3.05675 3.18475 3.24566 -3.12933 -0.98417 1.04946 1.06670 -2.98674 -1.03399 1.19576 -3.06068 -0.83094 -0.44436 -1.40301 0.60639 0.86604 2.87544 1.07887 -0.98962 -1.12311 3.09158 -2.45378 -2.98298 -0.52920 -0.71879 1.36806 -0.29784 1.63142 -2.65479 -2.25930 -0.33005 1.66693 -0.62241 1.46026 1.21702 -0.65557 -2.89143 1.51917 -1.27293 2.65820 0.61733 1.37236 -0.75741 -1.83854 -0.14260 2.23733 0.15381 1.84976 -2.05350 0.77730 -3.10853 -0.89975 -0.50755 -2.22917 1.84183 1.29396 -0.42765 -2.63984 -0.23480 1.35342 -2.55320 -0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00011 0.00001 0.00009 -0.00028 -0.00001 -0.00008 0.00010 0.00017 -0.00001 0.00017 0.00000 0.00002 -0.00003 -0.00043 0.00008 -0.00001 -0.00056 0.00051 -0.00001 0.00002 -0.00017 -0.00046 0.00001 0.00001 0.00006 -0.00000 0.00002 0.00005 0.00001 0.00001 0.00003 -0.00007 0.00001 0.00004 -0.00001 -0.00002 -0.00018 0.00006 0.00024 -0.00028 -0.00014 -0.00005 -0.00006 -0.00045 0.00044 -0.00009 -0.00030 -0.00028 0.00001 -0.00039 0.00006 0.00029 -0.00016 0.00024 -0.00002 -0.00027 -0.00006 0.00017 0.00013 0.00006 -0.00023 -0.00005 -0.00002 -0.00001 0.00028 0.00000 -0.00008 -0.00004 0.00000 -0.00016 -0.00003 0.00006 -0.00012 0.00052 -0.00016 0.00027 -0.00029 -0.00004 0.00031 0.00011 0.00007 0.00007 -0.00007 -0.00003 0.00001 -0.00029 -0.00005 -0.00028 -0.00004 -0.00030 -0.00006 0.00077 0.00027 0.00011 0.00032 0.00016 0.00001 0.00023 -0.00014 0.00008 0.00126 0.00221 0.00096 -0.00092 -0.00092 -0.00032 -0.00034 -0.00052 -0.00023 -0.00024 -0.00043 -0.00041 -0.00062 0.00000 0.00013 0.00038 0.00051 0.00075 0.00083 0.00072 0.00091 0.00062 -0.00048 -0.00014 -0.00034 -0.00030 0.00004 -0.00015 -0.00036 -0.00019 -0.00048 0.00040 0.00032 0.00062 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2.14415 1.92262 2.10110 1.86941 2.92958 3.10197 2.90983 2.81529 2.86661 2.99540 3.08187 3.15045 2.97474 3.05711 3.18461 3.24578 -3.12955 -0.98442 1.04931 1.06636 -2.98689 -1.03434 1.19559 -3.06105 -0.83112 -0.44350 -1.40266 0.60662 0.86652 2.87580 1.07928 -0.98924 -1.12279 3.09188 -2.45230 -2.98059 -0.52829 -0.71981 1.36718 -0.29820 1.63101 -2.65530 -2.25960 -0.33038 1.66649 -0.62271 1.45970 1.21654 -0.65599 -2.89126 1.51939 -1.27220 2.65894 0.61791 1.37336 -0.75686 -1.83908 -0.14292 2.23686 0.15357 1.84973 -2.05368 0.77697 -3.10850 -0.90020 -0.50704 -2.22875 1.84249 1.29429 -0.42742 -2.63937 -0.23571 1.35264 -2.55446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.000990 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.866034e-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 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 23 21 22 26 24 25 27 28 1.3642 1.4384 1.4062 1.5077 1.8 1.0152 1.0304 1.5604 1.5083 0.9608 1.806 0.9777 0.9804 0.974 1.8126 0.9915 0.9617 1.711 1.9019 0.9706 0.972 1.6416 1.9384 0.9763 0.9679 1.8702 0.9623 0.9753 1.001 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 9 9 9 19 18 13 13 21 14 14 14 19 19 24 4 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 25 6 7 7 18 11 14 14 13 15 15 23 9 17 17 19 27 27 23 21 22 22 19 24 25 24 25 25 23 21 27 28 27 28 28 110.3918 113.8445 109.1659 107.9199 108.5173 106.8236 131.9593 115.0519 115.2707 108.7137 161.6596 111.3075 108.2994 105.614 101.9345 121.187 107.9477 154.4032 135.655 107.158 107.8392 104.2819 113.547 109.8666 160.9028 115.2102 100.2298 103.9852 89.0356 128.0602 96.0826 124.3841 108.3023 106.8163 160.2515 96.3166 97.5047 122.8524 110.1613 120.3837 107.1165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 20 18 5 5 10 12 20 6 7 11 13 21 27 6 7 11 13 21 12 10 26 20 26 26 12 10 26 20 26 21 8 1 1 1 1 21 8 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.719 166.7262 161.2834 164.2419 171.6128 176.5813 180.5188 170.4241 175.1388 182.4725 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 D54 D55 D56 D57 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 17 18 18 16 16 7 7 7 14 14 14 7 11 6 6 15 15 10 10 10 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 22 14 19 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 18 18 26 26 26 26 26 26 14 14 20 20 20 20 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 26 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 8 17 19 27 21 27 28 21 27 28 23 23 21 22 21 22 19 24 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 28 4 4 -179.2974 -56.3886 60.1299 61.1171 -171.1278 -59.2433 68.5117 -175.3642 -47.6092 -25.4598 -80.3866 34.7438 49.6202 164.7506 61.815 -56.7012 -64.3493 177.1345 -140.5912 -170.9121 -30.3209 -41.1839 78.3841 -17.0648 93.4733 -152.1082 -129.4486 -18.9105 95.508 -35.6616 83.6668 69.7299 -37.5614 -165.6667 87.0421 -72.9338 152.3035 35.3703 78.6303 -43.3961 -105.3409 -8.1702 128.1893 8.8129 105.9836 -117.6569 44.5361 -178.1059 -51.552 -29.0807 -127.722 105.5293 74.1386 -24.5027 -151.2514 -13.4531 77.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299771247 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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4.491567 3.829286 3.087464 5.352293 4.411617 4.280625 2.632584 3.050948 2.821731 1.870186 3.057568 4.115798 4.985854 4.409547 0.000000 4.556818 5.843954 3.788674 4.638006 4.403974 4.642145 3.707623 4.427810 2.221047 2.992906 2.182116 5.080598 4.420308 3.004526 5.917442 3.667491 3.698382 1.641595 2.173492 3.256268 2.406248 3.217853 3.558559 4.404746 3.899216 1.000990 0.000000 5.616475 6.851724 4.921809 5.881745 5.105286 5.112224 4.342924 5.831993 3.749380 3.442754 2.470595 5.175197 4.492165 3.749106 6.025095 5.149907 5.122971 3.123556 3.619876 3.473769 2.498754 3.855231 4.797107 5.597702 5.210744 0.962206 1.579483 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:-1.2048,-1.3268,.0489;-2.3147,-1.997,.4733;-.6101,-.6012,1.1392;-.2167,-2.1583,-.5076;-1.6005,-.3422,-1.0221;-2.2608,.3706,-.728;-.8169,.1146,-1.5109;1.8294,-1.126,3.3257;2.735,.0759,1.2277;.3607,.7853,-2.173;.7054,1.5219,-1.6253;-2.9941,1.6536,-.2269;-2.3255,2.0429,.3933;1.0876,.1395,-2.2311;-3.8334,1.5975,.2393;1.8293,-.9842,2.3754;.9053,-1.0204,2.0807;3.0106,.5369,.4107;2.9274,-.1372,-.2846;-.8957,2.2335,1.3136;-.1068,2.5025,.8053;-.7189,1.3116,1.5495;2.1435,-1.3151,-1.6095;2.6402,-1.9532,-2.1312;1.4106,-1.803,-1.1901;1.4143,2.5121,-.2827;2.076,1.8356,.0434;1.8976,3.3298,-.4363; 0.6015309 0.4939664 0.4180919 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.48D-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= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 9.27555053e-01 6.93887474e-01 1.39450682e-01 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 0.001033064 -0.001925074 0.003815816 0.005428588 0.003515519 0.004283276 -0.007118998 0.004889538 -0.003795822 -0.001162376 -0.006296071 -0.007110731 -0.001339309 -0.001434732 0.001901264 0.001567213 -0.001573116 -0.003259807 0.002817568 0.002568172 0.000604302 0.000486210 0.003685205 -0.001181383 0.001078187 0.001133709 -0.001423131 -0.000180383 -0.001302242 0.000868769 -0.001395631 0.000488148 -0.000346033 -0.000444329 -0.000868955 0.001319605 -0.000846434 0.001386096 0.000493674 -0.000319686 -0.001309899 -0.002634633 0.001166173 0.001891903 0.002412089 -0.002530980 -0.002516811 -0.002363447 0.002763829 -0.000289623 0.006003937 -0.001739601 0.000214866 0.000322119 0.002245425 -0.003148218 -0.000733023 -0.001332039 -0.000009581 0.003138698 -0.001616445 -0.001457644 -0.002211005 0.003359038 0.000561314 -0.003681768 -0.005118377 0.001065278 0.002031130 0.001023620 -0.002431778 -0.002178542 0.005049966 0.002480221 0.001545222 0.001516779 0.000433350 0.002916314 -0.000926461 0.000301475 -0.000749432 -0.003464611 -0.000051049 0.000012541 0.007118998 0.002619602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514158564350 -936.514160081204 -0.000001516854 -936.514160074377 0.000000006827 -936.514160105201 -0.000000030824 -936.514160105761 -0.000000000560 -936.514160105746 0.000000000015 -936.514160106 6 9.336447885148e+02 -4.131769170020e+03 1.306203521898e+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) PT20222.600S Fri May 5 10:32:11 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 0.882438 -0.289942 -0.417873 -0.397526 -0.901883 0.541951 0.553548 0.275042 0.385238 -0.671584 0.373354 -0.688173 0.399012 0.340053 0.281703 -0.598424 0.305188 -0.656019 0.325298 -0.543338 0.353113 0.245404 -0.647999 0.311671 0.291454 -0.782536 0.432279 0.298551 -0.00000 -24.66541 -24.66248 -24.64417 -19.17739 -19.16793 -19.15039 -19.14847 -19.14513 -19.14427 -19.13059 -19.12761 -6.87893 -1.21651 -1.17569 -1.16799 -1.07910 -1.05778 -1.04376 -1.03973 -1.03498 -1.02869 -1.01734 -1.01181 -0.60863 -0.59878 -0.58434 -0.56750 -0.56661 -0.56194 -0.55438 -0.55148 -0.54123 -0.53219 -0.51631 -0.50668 -0.46319 -0.45704 -0.43834 -0.43210 -0.42838 -0.42718 -0.41628 -0.41342 -0.40850 -0.39460 -0.39334 -0.38210 -0.38101 -0.37688 -0.36053 -0.34815 -0.34740 -0.34338 -0.34011 -0.32790 -0.32641 -0.01978 0.00309 0.01364 0.01922 0.04709 0.05880 0.06965 0.07552 0.07950 0.08670 0.10197 0.11069 0.11732 0.12308 0.12646 0.14002 0.14350 0.14751 0.15373 0.15570 0.16339 0.16631 0.18055 0.18738 0.18790 0.19663 0.20011 0.20635 0.20858 0.21763 0.22029 0.22585 0.22981 0.23473 0.23886 0.24590 0.25341 0.25543 0.26028 0.26640 0.26907 0.27741 0.27845 0.28093 0.28506 0.29283 0.29731 0.30335 0.30510 0.31201 0.32063 0.32744 0.34294 0.34986 0.36953 0.37187 0.38645 0.40064 0.40919 0.41666 0.42958 0.44073 0.45159 0.46794 0.47689 0.49210 0.49718 0.50377 0.51153 0.53192 0.53919 0.54010 0.54140 0.54881 0.55307 0.56313 0.57425 0.58550 0.59016 0.59891 0.61108 0.62501 0.63646 0.64620 0.66072 0.68040 0.70120 0.77833 0.90475 0.92210 0.93171 0.94824 0.96617 0.97271 0.98333 0.99172 0.99841 1.00601 1.00995 1.02369 1.02929 1.03743 1.03928 1.04443 1.04802 1.05330 1.07356 1.08546 1.09353 1.09878 1.10778 1.12872 1.15286 1.15555 1.22939 1.23857 1.24722 1.26448 1.26646 1.27928 1.29278 1.29858 1.31569 1.32487 1.33181 1.33696 1.34409 1.37045 1.37158 1.37953 1.38881 1.40447 1.40553 1.41352 1.41832 1.43709 1.44714 1.45273 1.46197 1.46406 1.48700 1.48735 1.51062 1.52104 1.52795 1.54498 1.56138 1.57012 1.58486 1.59170 1.60167 1.62176 1.63758 1.65438 1.68312 1.69287 1.70341 1.71344 1.73492 1.74937 1.77573 1.79023 1.81856 1.83442 1.85427 1.98841 1.98929 2.00830 2.01014 2.01490 2.03223 2.07463 2.08106 2.15472 2.15886 2.20057 2.22521 2.24160 2.25902 2.28615 2.30856 2.31275 2.32685 2.34835 2.37602 2.38412 2.40252 2.42146 2.45216 2.47295 2.52297 2.53460 2.59506 2.62147 2.63751 2.66027 2.67594 2.70310 2.72020 2.75383 2.80179 2.82124 2.84196 2.89696 3.04886 3.06396 3.08809 3.08983 3.09810 3.11735 3.12072 3.12785 3.14787 3.15028 3.16902 3.18355 3.19744 3.19981 3.23517 3.27652 3.28732 3.29300 3.30461 3.31660 3.32264 3.33987 3.35535 3.44150 3.64087 3.65855 3.67033 3.69775 3.70949 3.72269 3.74306 3.77704 3.78817 3.79384 3.80968 3.81451 3.82210 3.83225 3.85868 3.86943 3.88473 3.88751 3.90743 3.90973 3.91923 3.92356 3.93154 3.94939 3.97512 4.07342 4.23920 4.25198 4.38746 4.64605 4.66023 4.95015 4.96468 4.97809 4.98666 5.00621 5.01125 5.04883 5.07365 5.31900 5.35100 5.37597 5.38921 5.41527 5.44882 5.47064 5.52850 5.62393 5.63182 5.64349 5.64898 5.65845 5.68670 5.70091 5.76301 6.32180 6.33092 6.36818 6.41501 6.41690 6.46369 6.56231 6.64558 6.67327 14.55887 49.85653 49.86826 49.88063 49.89859 49.91374 49.92486 49.93353 49.95745 66.82522 66.83536 66.84639 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 0.944103 -0.280081 -0.450697 -0.408667 -0.858618 0.509364 0.541587 0.297688 0.373676 -0.675953 0.374495 -0.664575 0.373985 0.341669 0.283966 -0.639930 0.309530 -0.651369 0.332167 -0.564124 0.359339 0.254129 -0.656277 0.315595 0.291405 -0.785418 0.424836 0.308176 -0.00000 9.56633082e-01 4.31606570e-01 4.05130283e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4315 1.0970 0.1030 2.6695 -70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742 0.4081 -2.8078 2.3997 -6.9059 -6.3118 1.3742 -45.6282 19.8439 41.5806 46.1259 11.9106 -8.4635 31.4909 -34.9938 -18.6734 0.6839 -1467.9972 -1050.2942 -661.9177 -122.4202 -109.5166 55.2700 -14.4248 29.8425 -22.4891 -405.1936 -340.2536 -315.4597 52.2503 -43.1192 -34.7367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5141601 9.347E-9 1.531E-5 -5.8106061,4.5269146,1.2836915,1.2184593,-1.8542493,4.5131283 C01 [X(B1F3H16O8)] -0.8476533 -0.115896 -0.6091998 -0.000044677 0.000023998 0.000028915 -0.000002827 0.000001540 0.000000313 0.000034876 -0.000021660 -0.000003509 -0.000006989 0.000002166 -0.000026253 0.000000374 -0.000009590 -0.000006265 0.000011401 -0.000000754 -0.000014520 0.000001676 0.000016208 -0.000001082 -0.000020513 -0.000014436 -0.000001257 -0.000033640 -0.000015256 -0.000015165 0.000002964 -0.000018792 -0.000008504 0.000006064 0.000011032 -0.000000888 0.000005603 0.000010296 0.000006289 0.000000363 0.000010509 -0.000006605 -0.000012362 0.000001335 0.000010312 -0.000013198 -0.000002088 -0.000001114 0.000055735 0.000024140 0.000023218 -0.000018433 -0.000003608 -0.000014572 0.000015713 0.000018890 0.000007583 0.000013990 -0.000002922 0.000010901 -0.000003301 -0.000025397 0.000021803 -0.000001180 0.000019102 -0.000011072 -0.000006932 -0.000002690 0.000006261 -0.000008038 -0.000019824 -0.000003319 0.000006932 0.000017570 -0.000009184 0.000013494 0.000003638 0.000018341 0.000007805 -0.000014654 0.000001507 -0.000010116 -0.000009217 -0.000004283 0.000005218 0.000000464 -0.000007850 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:1.691,.0825,.3475;2.8384,.6365,.8351;.8056,1.1078,-.136;1.902,-.835,-.6971;.9949,-.6686,1.454;.7148,-.1018,2.2483;.1923,-1.2431,1.1584;.1286,2.5106,-3.0653;-1.4385,.504,-2.637;-.9976,-2.0401,.6854;-1.788,-1.4701,.5771;-.0163,.7815,3.3067;-.6635,1.2807,2.7454;-.8002,-2.3861,-.2035;.4655,1.4192,3.8416;-.0284,1.6294,-2.7163;.451,1.5651,-1.8748;-2.0044,-.2601,-2.4092;-1.4034,-1.0231,-2.446;-1.5054,1.8469,1.3676;-2.1485,1.2191,.9861;-.785,1.8653,.7215;-.0401,-2.3068,-1.9451;.2483,-3.0379,-2.5004;.7619,-1.8162,-1.6856;-2.9506,-.1848,.0463;-2.6804,-.1539,-.9171;-3.9053,-.3028,.069; Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 8h2O-BF3/ CONF40 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.691,.0825,.3475;2.8384,.6365,.8351;.8056,1.1078,-.136;1.902,-.8349,-.6971;.9949,-.6686,1.454;.7148,-.1018,2.2483;.1923,-1.2431,1.1584;.1286,2.5106,-3.0653;-1.4385,.504,-2.637;-.9976,-2.0401,.6854;-1.7879,-1.4701,.5771;-.0163,.7815,3.3067;-.6635,1.2807,2.7454;-.8002,-2.3861,-.2035;.4655,1.4192,3.8416;-.0284,1.6294,-2.7163;.451,1.5651,-1.8748;-2.0044,-.2601,-2.4092;-1.4034,-1.0231,-2.446;-1.5054,1.8469,1.3676;-2.1485,1.2191,.9861;-.785,1.8653,.7215;-.0401,-2.3068,-1.9451;.2483,-3.0379,-2.5004;.7619,-1.8162,-1.6856;-2.9506,-.1848,.0463;-2.6804,-.1539,-.9171;-3.9053,-.3028,.069; Optimization 8h2O-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF40/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 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 16 18 11 14 26 13 15 20 23 17 19 27 23 21 22 26 24 25 27 28 1.3642 1.4384 1.4062 1.5077 1.8 1.0152 1.0304 1.5604 1.5083 0.9608 1.806 0.9777 0.9804 0.974 1.8126 0.9915 0.9617 1.711 1.9019 0.9706 0.972 1.6416 1.9384 0.9763 0.9679 1.8702 0.9623 0.9753 1.001 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 16 7 7 11 6 6 13 10 8 8 9 9 9 19 18 13 13 21 14 14 14 19 19 24 4 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 14 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 25 6 7 7 18 11 14 14 13 15 15 23 9 17 17 19 27 27 23 21 22 22 19 24 25 24 25 25 23 21 27 28 27 28 28 110.3918 113.8445 109.1659 107.9199 108.5173 106.8236 131.9593 115.0519 115.2707 108.7137 161.6596 111.3075 108.2994 105.614 101.9345 121.187 107.9477 154.4032 135.655 107.158 107.8392 104.2819 113.547 109.8666 160.9028 115.2102 100.2298 103.9852 89.0356 128.0602 96.0826 124.3841 108.3023 106.8163 160.2515 96.3166 97.5047 122.8524 110.1613 120.3837 107.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 20 18 5 5 10 12 20 18 6 7 11 13 21 27 6 7 11 13 21 27 12 10 26 20 26 26 12 10 26 20 26 26 21 8 1 1 1 1 21 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.719 166.7262 161.2834 164.2419 171.6128 176.5813 180.5188 170.4241 175.1388 182.4725 185.9627 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 D54 D55 D56 D57 D58 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 17 18 18 16 16 7 7 7 14 14 14 7 11 6 6 15 15 10 10 10 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 22 14 19 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 23 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 18 18 26 26 26 26 26 26 14 14 20 20 20 20 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 8 17 19 27 21 27 28 21 27 28 23 23 21 22 21 22 19 24 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 28 4 4 4 -179.2974 -56.3886 60.1299 61.1171 -171.1278 -59.2433 68.5117 -175.3642 -47.6092 -25.4598 -80.3866 34.7438 49.6202 164.7506 61.815 -56.7012 -64.3493 177.1345 -140.5912 -170.9121 -30.3209 -41.1839 78.3841 -17.0648 93.4733 -152.1082 -129.4486 -18.9105 95.508 -35.6616 83.6668 69.7299 -37.5614 -165.6667 87.0421 -72.9338 152.3035 35.3703 78.6303 -43.3961 -105.3409 -8.1702 128.1893 8.8129 105.9836 -117.6569 44.5361 -178.1059 -51.552 -29.0807 -127.722 105.5293 74.1386 -24.5027 -151.2514 -13.4531 77.545 -146.2875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00040 0.00054 0.00059 0.00079 0.00141 0.00183 0.00223 0.00249 0.00363 0.00384 0.00424 0.00543 0.00568 0.00629 0.00778 0.00850 0.00886 0.00942 0.00963 0.00983 0.01127 0.01174 0.01311 0.01354 0.01382 0.01458 0.01500 0.01631 0.01654 0.01734 0.01905 0.02072 0.02272 0.02297 0.02580 0.02711 0.02906 0.03136 0.03345 0.03483 0.03734 0.03983 0.04615 0.04964 0.05277 0.05933 0.06703 0.07549 0.07715 0.09360 0.09525 0.10121 0.12039 0.12849 0.13655 0.19190 0.22764 0.26560 0.28416 0.31568 0.36816 0.38988 0.40997 0.41418 0.43935 0.46798 0.47011 0.47819 0.48502 0.49723 0.49854 0.51524 0.53934 0.53985 0.54148 0.54498 0.63936 Angle between quadratic step and forces= 74.57 degrees. 1 2 3 0.00145417 0.00000680 0.00000000 0.00000867 0.00000295 0.00000295 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 R30 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 D54 D55 D56 D57 D58 2.57795 2.71813 2.65742 2.84912 3.40150 1.91839 1.94711 2.94881 2.85021 1.81562 3.41276 1.84755 1.85273 1.84066 3.42541 1.87370 1.81734 3.23341 3.59410 1.83410 1.83679 3.10216 3.66313 1.84496 1.82899 3.53414 1.81851 1.84299 1.89160 1.81831 1.92670 1.98696 1.90530 1.88356 1.89398 1.86442 2.30312 2.00803 2.01185 1.89741 2.82149 1.94268 1.89018 1.84331 1.77909 2.11511 1.88404 2.69484 2.36763 1.87026 1.88215 1.82006 1.98177 1.91753 2.80828 2.01080 1.74934 1.81488 1.55396 2.23507 1.67696 2.17091 1.89023 1.86430 2.79692 1.68104 1.70178 2.14418 1.92268 2.10109 1.86954 2.92973 3.10178 2.90992 2.81493 2.86656 2.99521 3.08193 3.15065 2.97446 3.05675 3.18475 3.24566 -3.12933 -0.98417 1.04946 1.06670 -2.98674 -1.03399 1.19576 -3.06068 -0.83094 -0.44436 -1.40301 0.60639 0.86604 2.87544 1.07887 -0.98962 -1.12311 3.09158 -2.45378 -2.98298 -0.52920 -0.71879 1.36806 -0.29784 1.63142 -2.65479 -2.25930 -0.33005 1.66693 -0.62241 1.46026 1.21702 -0.65557 -2.89143 1.51917 -1.27293 2.65820 0.61733 1.37236 -0.75741 -1.83854 -0.14260 2.23733 0.15381 1.84976 -2.05350 0.77730 -3.10853 -0.89975 -0.50755 -2.22917 1.84183 1.29396 -0.42765 -2.63984 -0.23480 1.35342 -2.55320 -0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00021 0.00012 -0.00008 -0.00194 -0.00009 -0.00002 0.00039 0.00006 -0.00001 0.00154 -0.00006 0.00005 -0.00009 -0.00076 -0.00004 -0.00002 -0.00009 0.00176 -0.00005 0.00009 -0.00046 -0.00227 -0.00004 0.00000 0.00058 -0.00002 0.00006 0.00004 -0.00001 0.00003 -0.00006 -0.00009 -0.00008 0.00020 0.00002 0.00022 -0.00018 0.00041 0.00024 -0.00070 -0.00038 0.00040 0.00002 -0.00015 0.00068 0.00005 -0.00223 -0.00376 -0.00013 -0.00163 0.00012 0.00120 -0.00052 0.00219 0.00142 -0.00027 -0.00006 0.00006 0.00338 -0.00007 -0.00208 -0.00125 0.00003 0.00144 -0.00020 0.00010 0.00000 0.00012 0.00006 -0.00005 -0.00029 0.00057 0.00022 -0.00040 -0.00089 -0.00001 0.00014 -0.00014 0.00037 0.00002 -0.00025 0.00035 -0.00295 -0.00301 -0.00280 -0.00058 -0.00002 -0.00068 -0.00012 -0.00070 -0.00014 0.00792 0.00152 0.00170 0.00204 0.00222 0.00106 0.00086 0.00054 0.00035 0.01015 0.00828 -0.00187 0.00143 0.00152 -0.00189 -0.00177 -0.00177 -0.00234 -0.00221 -0.00221 -0.00014 -0.00038 -0.00050 -0.00056 0.00013 0.00007 0.00185 0.00232 0.00060 0.00382 0.00260 -0.00113 -0.00135 -0.00109 -0.00067 -0.00089 -0.00063 -0.00217 0.00115 -0.00209 0.00119 0.00122 0.00104 0.00089 0.00092 0.00074 -0.00599 -0.00609 -0.00977 0.00001 -0.00021 0.00012 -0.00008 -0.00194 -0.00009 -0.00003 0.00039 0.00006 -0.00001 0.00154 -0.00006 0.00005 -0.00009 -0.00076 -0.00004 -0.00002 -0.00009 0.00176 -0.00005 0.00009 -0.00046 -0.00227 -0.00004 0.00000 0.00058 -0.00002 0.00006 0.00004 -0.00001 0.00003 -0.00006 -0.00009 -0.00008 0.00020 0.00002 0.00021 -0.00018 0.00041 0.00024 -0.00070 -0.00038 0.00040 0.00002 -0.00015 0.00068 0.00005 -0.00223 -0.00378 -0.00016 -0.00165 0.00012 0.00120 -0.00052 0.00219 0.00142 -0.00027 -0.00006 0.00006 0.00338 -0.00007 -0.00208 -0.00125 0.00003 0.00144 -0.00020 0.00010 0.00000 0.00012 0.00006 -0.00005 -0.00029 0.00058 0.00021 -0.00040 -0.00089 -0.00001 0.00014 -0.00014 0.00037 0.00002 -0.00025 0.00035 -0.00294 -0.00301 -0.00280 -0.00058 -0.00002 -0.00068 -0.00012 -0.00070 -0.00014 0.00792 0.00152 0.00171 0.00204 0.00222 0.00106 0.00086 0.00054 0.00035 0.01015 0.00828 -0.00187 0.00143 0.00152 -0.00189 -0.00177 -0.00177 -0.00234 -0.00221 -0.00221 -0.00015 -0.00038 -0.00050 -0.00056 0.00013 0.00007 0.00185 0.00232 0.00060 0.00382 0.00260 -0.00113 -0.00135 -0.00109 -0.00067 -0.00089 -0.00063 -0.00217 0.00115 -0.00209 0.00120 0.00122 0.00104 0.00089 0.00092 0.00074 -0.00599 -0.00609 -0.00977 2.57796 2.71792 2.65754 2.84904 3.39955 1.91830 1.94709 2.94920 2.85027 1.81562 3.41430 1.84749 1.85278 1.84057 3.42465 1.87366 1.81732 3.23332 3.59586 1.83406 1.83688 3.10171 3.66086 1.84492 1.82900 3.53472 1.81849 1.84306 1.89164 1.81830 1.92673 1.98690 1.90521 1.88348 1.89419 1.86444 2.30334 2.00785 2.01226 1.89765 2.82079 1.94230 1.89058 1.84333 1.77894 2.11579 1.88409 2.69261 2.36385 1.87010 1.88050 1.82018 1.98297 1.91701 2.81048 2.01222 1.74908 1.81483 1.55402 2.23845 1.67689 2.16883 1.88898 1.86432 2.79836 1.68084 1.70187 2.14418 1.92279 2.10115 1.86948 2.92944 3.10236 2.91014 2.81453 2.86568 2.99520 3.08207 3.15051 2.97484 3.05676 3.18450 3.24601 -3.13227 -0.98718 1.04666 1.06611 -2.98677 -1.03467 1.19564 -3.06138 -0.83107 -0.43644 -1.40149 0.60810 0.86807 2.87766 1.07993 -0.98876 -1.12256 3.09193 -2.44363 -2.97470 -0.53107 -0.71736 1.36958 -0.29973 1.62965 -2.65656 -2.26164 -0.33226 1.66472 -0.62256 1.45988 1.21651 -0.65613 -2.89130 1.51924 -1.27109 2.66052 0.61793 1.37618 -0.75481 -1.83967 -0.14395 2.23624 0.15314 1.84887 -2.05413 0.77514 -3.10739 -0.90184 -0.50636 -2.22794 1.84287 1.29486 -0.42673 -2.63910 -0.24079 1.34733 -2.56297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004655 0.001455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.179614e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.4366394733 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) -0.0299399713 0.000000 1.364192 0.000000 1.438372 2.301599 0.000000 1.406245 2.321548 2.300251 0.000000 1.507691 2.341933 2.391550 2.340498 0.000000 2.144734 2.655491 2.675085 3.259192 1.015166 0.000000 2.158965 3.261781 2.752878 2.555943 1.030368 1.662351 0.000000 4.470392 5.105745 3.317721 4.466150 5.593086 5.950026 5.651095 0.000000 4.344996 5.510437 3.414016 4.088427 4.902325 5.373021 4.485180 2.581924 0.000000 3.442175 4.679899 3.719596 3.430974 2.538126 3.021954 1.508269 6.003796 4.207681 0.000000 3.816649 5.089922 3.725673 3.955140 3.025845 3.305884 2.076242 5.726032 3.788076 0.980425 0.000000 3.487166 3.778746 3.554462 4.724765 2.560806 1.560441 2.959331 6.604062 6.117746 3.974414 3.957164 0.000000 3.567786 4.040693 3.238908 4.786279 2.866618 2.014445 3.101639 5.992044 5.493030 3.922096 3.678652 0.991519 0.000000 3.550157 4.842884 3.845759 3.154592 2.986541 3.677539 2.036215 5.747213 3.831641 0.974037 1.556937 4.792650 4.707378 0.000000 3.936626 3.909204 4.004249 5.267290 3.215488 2.216761 3.789675 7.000757 6.814307 4.906028 4.907425 0.961695 1.579757 5.696003 0.000000 3.838732 4.670795 2.761388 3.725111 4.870228 5.309977 4.828368 0.960787 1.805955 5.096639 4.852792 6.082351 5.509479 4.799317 6.579790 0.000000 2.945243 3.729007 1.832559 3.041853 4.045542 4.455096 4.141689 1.554124 2.297258 4.653033 4.498633 5.261200 4.761189 4.468845 5.718273 0.970565 0.000000 4.623179 5.897689 3.864582 4.303791 4.907953 5.395548 4.303528 3.557723 0.977679 3.709299 3.229487 6.140817 5.544551 3.291726 6.927747 2.751225 3.105853 0.000000 4.313003 5.613643 3.841415 3.744360 4.592200 5.231861 3.948040 3.900992 1.539310 3.317359 3.080167 6.186657 5.727608 2.692718 6.999425 2.999874 3.234806 0.971988 0.000000 3.790884 4.540602 2.854454 4.802703 3.547777 3.082575 3.531855 4.770901 4.224256 3.978960 3.421591 2.666943 1.711046 4.569859 3.191911 4.348192 3.797367 4.353485 4.773985 0.000000 4.054806 5.023038 3.161978 4.843449 3.696381 3.396496 3.401669 4.823633 3.760584 3.469506 2.743945 3.181633 2.303026 4.028692 3.876456 4.286099 3.880947 3.706359 4.166791 0.976308 0.000000 3.073934 3.827778 1.959408 4.064998 3.182059 2.906894 3.287616 3.948577 3.682343 3.911400 3.485979 2.906686 2.110132 4.350887 3.390868 3.527935 2.891118 3.975668 4.331124 0.967861 1.531881 0.000000 3.736536 4.967698 3.955646 2.737808 3.912686 4.797548 3.288990 4.948821 3.214749 2.812022 3.180702 6.092597 5.937940 1.901914 6.901037 4.011005 3.903560 2.874581 1.938443 5.511285 5.046713 5.007225 0.000000 4.464258 5.597850 4.804971 3.292423 4.670013 5.602574 4.075756 5.578510 3.925393 3.563296 4.009423 6.955631 6.855643 2.607675 7.754611 4.680461 4.649786 3.577614 2.605863 6.472881 6.001865 5.957368 0.962314 0.000000 2.932965 4.084331 3.309541 1.799995 3.350956 4.291536 2.956637 4.585472 3.336230 2.961034 3.426629 5.681317 5.590750 2.227448 6.411390 3.682272 3.400906 3.255479 2.428181 5.280299 4.982164 4.662756 0.975269 1.555709 0.000000 4.659084 5.899924 3.976562 4.952123 4.216984 4.276787 3.497814 5.140940 3.156026 2.768551 1.812647 4.491567 3.829286 3.087464 5.352293 4.411617 4.280625 2.632584 3.050948 2.821731 1.870186 3.057568 4.115798 4.985854 4.409547 0.000000 4.556818 5.843954 3.788674 4.638006 4.403974 4.642145 3.707623 4.427810 2.221047 2.992906 2.182116 5.080598 4.420308 3.004526 5.917442 3.667491 3.698382 1.641595 2.173492 3.256268 2.406248 3.217853 3.558559 4.404746 3.899216 1.000990 0.000000 5.616475 6.851724 4.921809 5.881745 5.105286 5.112224 4.342924 5.831993 3.749380 3.442754 2.470595 5.175197 4.492165 3.749106 6.025095 5.149907 5.122971 3.123556 3.619876 3.473769 2.498754 3.855231 4.797107 5.597702 5.210744 0.962206 1.579483 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:-1.2048,-1.3268,.0489;-2.3147,-1.997,.4733;-.6101,-.6012,1.1392;-.2167,-2.1583,-.5076;-1.6005,-.3422,-1.0221;-2.2608,.3706,-.728;-.8169,.1146,-1.5109;1.8294,-1.126,3.3257;2.735,.0759,1.2277;.3607,.7853,-2.173;.7054,1.5219,-1.6253;-2.9941,1.6536,-.2269;-2.3255,2.0429,.3933;1.0876,.1395,-2.2311;-3.8334,1.5975,.2393;1.8293,-.9842,2.3754;.9053,-1.0204,2.0807;3.0106,.5369,.4107;2.9274,-.1372,-.2846;-.8957,2.2335,1.3136;-.1068,2.5025,.8053;-.7189,1.3116,1.5495;2.1435,-1.3151,-1.6095;2.6402,-1.9532,-2.1312;1.4106,-1.803,-1.1901;1.4143,2.5121,-.2827;2.076,1.8356,.0434;1.8976,3.3298,-.4363; 0.6015309 0.4939664 0.4180919 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= 1.48D-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= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514160105771 -936.514160106 1 9.336447864053e+02 -4.131769154825e+03 1.306203508812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.90% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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 8.72D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.24D+00 1.93D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.01D-02 1.88D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.12D-04 1.30D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.84D-07 3.87D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.66D-10 7.54D-07. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.26D-13 2.65D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.10D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.270 -1.179 84.111 -1.653 0.332 78.863 102.642 -0.019 99.179 -2.901 0.458 94.933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7480.400S Fri May 5 10:47:47 2023 -24.66541 -24.66248 -24.64417 -19.17739 -19.16793 -19.15039 -19.14847 -19.14513 -19.14427 -19.13059 -19.12761 -6.87893 -1.21651 -1.17569 -1.16799 -1.07910 -1.05778 -1.04376 -1.03973 -1.03498 -1.02869 -1.01734 -1.01181 -0.60863 -0.59878 -0.58434 -0.56750 -0.56661 -0.56194 -0.55438 -0.55148 -0.54123 -0.53219 -0.51631 -0.50668 -0.46319 -0.45704 -0.43834 -0.43210 -0.42838 -0.42718 -0.41628 -0.41342 -0.40850 -0.39460 -0.39334 -0.38210 -0.38101 -0.37688 -0.36053 -0.34816 -0.34740 -0.34338 -0.34011 -0.32790 -0.32641 -0.01978 0.00309 0.01364 0.01922 0.04709 0.05880 0.06965 0.07552 0.07950 0.08670 0.10197 0.11069 0.11732 0.12308 0.12646 0.14002 0.14350 0.14751 0.15373 0.15570 0.16339 0.16631 0.18055 0.18738 0.18790 0.19663 0.20011 0.20635 0.20858 0.21763 0.22029 0.22585 0.22981 0.23473 0.23886 0.24590 0.25341 0.25543 0.26028 0.26640 0.26907 0.27741 0.27845 0.28093 0.28506 0.29283 0.29731 0.30335 0.30510 0.31201 0.32063 0.32744 0.34294 0.34986 0.36953 0.37187 0.38645 0.40064 0.40919 0.41666 0.42958 0.44073 0.45159 0.46794 0.47689 0.49210 0.49718 0.50377 0.51153 0.53192 0.53919 0.54010 0.54140 0.54881 0.55307 0.56313 0.57425 0.58550 0.59016 0.59891 0.61108 0.62501 0.63646 0.64620 0.66072 0.68040 0.70120 0.77833 0.90475 0.92210 0.93171 0.94824 0.96617 0.97271 0.98333 0.99172 0.99841 1.00601 1.00995 1.02369 1.02929 1.03743 1.03928 1.04443 1.04802 1.05330 1.07356 1.08546 1.09353 1.09878 1.10778 1.12872 1.15286 1.15555 1.22939 1.23857 1.24722 1.26448 1.26646 1.27928 1.29278 1.29858 1.31569 1.32487 1.33181 1.33696 1.34409 1.37045 1.37158 1.37953 1.38881 1.40447 1.40553 1.41352 1.41832 1.43709 1.44714 1.45273 1.46197 1.46406 1.48700 1.48735 1.51062 1.52104 1.52795 1.54498 1.56138 1.57012 1.58486 1.59170 1.60167 1.62176 1.63758 1.65438 1.68312 1.69287 1.70341 1.71344 1.73492 1.74937 1.77573 1.79023 1.81856 1.83442 1.85427 1.98841 1.98929 2.00830 2.01014 2.01490 2.03223 2.07463 2.08106 2.15472 2.15886 2.20057 2.22521 2.24160 2.25902 2.28615 2.30856 2.31275 2.32685 2.34835 2.37602 2.38412 2.40252 2.42146 2.45216 2.47295 2.52297 2.53460 2.59506 2.62147 2.63751 2.66027 2.67594 2.70310 2.72020 2.75383 2.80179 2.82124 2.84196 2.89696 3.04886 3.06396 3.08809 3.08983 3.09810 3.11735 3.12072 3.12785 3.14787 3.15028 3.16902 3.18355 3.19745 3.19981 3.23517 3.27652 3.28732 3.29300 3.30461 3.31660 3.32264 3.33987 3.35535 3.44150 3.64087 3.65855 3.67033 3.69775 3.70949 3.72269 3.74306 3.77704 3.78817 3.79384 3.80968 3.81451 3.82210 3.83225 3.85868 3.86943 3.88473 3.88751 3.90743 3.90973 3.91923 3.92356 3.93154 3.94939 3.97512 4.07342 4.23920 4.25198 4.38746 4.64605 4.66023 4.95015 4.96468 4.97809 4.98666 5.00621 5.01125 5.04883 5.07365 5.31900 5.35100 5.37597 5.38921 5.41527 5.44882 5.47064 5.52850 5.62393 5.63182 5.64349 5.64898 5.65845 5.68670 5.70091 5.76301 6.32180 6.33092 6.36818 6.41501 6.41690 6.46369 6.56231 6.64558 6.67327 14.55887 49.85653 49.86826 49.88063 49.89859 49.91373 49.92486 49.93353 49.95745 66.82522 66.83536 66.84639 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 0.944103 -0.280081 -0.450697 -0.408667 -0.858619 0.509364 0.541587 0.297687 0.373676 -0.675953 0.374495 -0.664575 0.373985 0.341669 0.283966 -0.639930 0.309530 -0.651369 0.332167 -0.564124 0.359339 0.254129 -0.656278 0.315595 0.291405 -0.785418 0.424836 0.308176 -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 0.944103 -0.280081 -0.450697 -0.408667 0.192332 0.040211 -0.006624 -0.032712 0.054474 0.049344 -0.049278 -0.052407 0.00000 9.56633043e-01 4.31605991e-01 4.05130003e-02 8.92696531e+01 -1.17856502e+00 8.41105863e+01 -1.65250096e+00 3.31941786e-01 7.88631789e+01 -5.6603 -4.7882 -0.8202 -0.0004 -0.0004 0.0002 37.6739 40.1457 55.2937 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 37.6729 40.1162 55.2897 58.1710 59.4075 75.3339 77.9929 93.9750 107.5248 132.2320 144.9378 160.0051 175.0015 184.6780 191.5654 202.8285 221.0993 234.4848 249.3552 282.5211 284.3420 289.6981 320.6931 325.4243 338.3268 350.9738 363.0217 381.8364 402.5188 440.9220 480.4558 493.5176 502.6947 515.9927 519.7368 539.8402 552.5585 575.0210 617.3873 632.9876 681.1180 734.6724 736.4627 779.7896 797.9341 849.6680 902.6036 918.4783 998.9624 1074.3310 1082.7151 1127.1176 1196.2811 1311.9529 1624.6284 1635.9363 1646.8184 1649.8179 1695.9579 1701.6018 1725.2983 1781.8163 2604.9976 2890.7446 3119.5564 3314.1305 3520.6280 3577.6181 3610.9130 3624.1569 3652.7623 3703.2861 3712.7442 3784.0041 3874.2122 3881.1715 3882.2968 3903.1595 7.2299 11.4006 4.9646 7.0005 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.691,.0825,.3475;2.8384,.6365,.8351;.8056,1.1078,-.136;1.902,-.8349,-.6971;.9949,-.6686,1.454;.7148,-.1018,2.2483;.1923,-1.2431,1.1584;.1286,2.5106,-3.0653;-1.4385,.504,-2.637;-.9976,-2.0401,.6854;-1.7879,-1.4701,.5771;-.0163,.7815,3.3067;-.6635,1.2807,2.7454;-.8002,-2.3861,-.2035;.4655,1.4192,3.8416;-.0284,1.6294,-2.7163;.451,1.5651,-1.8748;-2.0044,-.2601,-2.4092;-1.4034,-1.0231,-2.446;-1.5054,1.8469,1.3676;-2.1485,1.2191,.9861;-.785,1.8653,.7215;-.0401,-2.3068,-1.9451;.2483,-3.0379,-2.5004;.7619,-1.8162,-1.6856;-2.9506,-.1848,.0463;-2.6804,-.1539,-.9171;-3.9053,-.3028,.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.4366394733 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) -0.0299399713 0.000000 1.364192 0.000000 1.438372 2.301599 0.000000 1.406245 2.321548 2.300251 0.000000 1.507691 2.341933 2.391550 2.340498 0.000000 2.144734 2.655491 2.675085 3.259192 1.015166 0.000000 2.158965 3.261781 2.752878 2.555943 1.030368 1.662351 0.000000 4.470392 5.105745 3.317721 4.466150 5.593086 5.950026 5.651095 0.000000 4.344996 5.510437 3.414016 4.088427 4.902325 5.373021 4.485180 2.581924 0.000000 3.442175 4.679899 3.719596 3.430974 2.538126 3.021954 1.508269 6.003796 4.207681 0.000000 3.816649 5.089922 3.725673 3.955140 3.025845 3.305884 2.076242 5.726032 3.788076 0.980425 0.000000 3.487166 3.778746 3.554462 4.724765 2.560806 1.560441 2.959331 6.604062 6.117746 3.974414 3.957164 0.000000 3.567786 4.040693 3.238908 4.786279 2.866618 2.014445 3.101639 5.992044 5.493030 3.922096 3.678652 0.991519 0.000000 3.550157 4.842884 3.845759 3.154592 2.986541 3.677539 2.036215 5.747213 3.831641 0.974037 1.556937 4.792650 4.707378 0.000000 3.936626 3.909204 4.004249 5.267290 3.215488 2.216761 3.789675 7.000757 6.814307 4.906028 4.907425 0.961695 1.579757 5.696003 0.000000 3.838732 4.670795 2.761388 3.725111 4.870228 5.309977 4.828368 0.960787 1.805955 5.096639 4.852792 6.082351 5.509479 4.799317 6.579790 0.000000 2.945243 3.729007 1.832559 3.041853 4.045542 4.455096 4.141689 1.554124 2.297258 4.653033 4.498633 5.261200 4.761189 4.468845 5.718273 0.970565 0.000000 4.623179 5.897689 3.864582 4.303791 4.907953 5.395548 4.303528 3.557723 0.977679 3.709299 3.229487 6.140817 5.544551 3.291726 6.927747 2.751225 3.105853 0.000000 4.313003 5.613643 3.841415 3.744360 4.592200 5.231861 3.948040 3.900992 1.539310 3.317359 3.080167 6.186657 5.727608 2.692718 6.999425 2.999874 3.234806 0.971988 0.000000 3.790884 4.540602 2.854454 4.802703 3.547777 3.082575 3.531855 4.770901 4.224256 3.978960 3.421591 2.666943 1.711046 4.569859 3.191911 4.348192 3.797367 4.353485 4.773985 0.000000 4.054806 5.023038 3.161978 4.843449 3.696381 3.396496 3.401669 4.823633 3.760584 3.469506 2.743945 3.181633 2.303026 4.028692 3.876456 4.286099 3.880947 3.706359 4.166791 0.976308 0.000000 3.073934 3.827778 1.959408 4.064998 3.182059 2.906894 3.287616 3.948577 3.682343 3.911400 3.485979 2.906686 2.110132 4.350887 3.390868 3.527935 2.891118 3.975668 4.331124 0.967861 1.531881 0.000000 3.736536 4.967698 3.955646 2.737808 3.912686 4.797548 3.288990 4.948821 3.214749 2.812022 3.180702 6.092597 5.937940 1.901914 6.901037 4.011005 3.903560 2.874581 1.938443 5.511285 5.046713 5.007225 0.000000 4.464258 5.597850 4.804971 3.292423 4.670013 5.602574 4.075756 5.578510 3.925393 3.563296 4.009423 6.955631 6.855643 2.607675 7.754611 4.680461 4.649786 3.577614 2.605863 6.472881 6.001865 5.957368 0.962314 0.000000 2.932965 4.084331 3.309541 1.799995 3.350956 4.291536 2.956637 4.585472 3.336230 2.961034 3.426629 5.681317 5.590750 2.227448 6.411390 3.682272 3.400906 3.255479 2.428181 5.280299 4.982164 4.662756 0.975269 1.555709 0.000000 4.659084 5.899924 3.976562 4.952123 4.216984 4.276787 3.497814 5.140940 3.156026 2.768551 1.812647 4.491567 3.829286 3.087464 5.352293 4.411617 4.280625 2.632584 3.050948 2.821731 1.870186 3.057568 4.115798 4.985854 4.409547 0.000000 4.556818 5.843954 3.788674 4.638006 4.403974 4.642145 3.707623 4.427810 2.221047 2.992906 2.182116 5.080598 4.420308 3.004526 5.917442 3.667491 3.698382 1.641595 2.173492 3.256268 2.406248 3.217853 3.558559 4.404746 3.899216 1.000990 0.000000 5.616475 6.851724 4.921809 5.881745 5.105286 5.112224 4.342924 5.831993 3.749380 3.442754 2.470595 5.175197 4.492165 3.749106 6.025095 5.149907 5.122971 3.123556 3.619876 3.473769 2.498754 3.855231 4.797107 5.597702 5.210744 0.962206 1.579483 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:-1.2048,-1.3268,.0489;-2.3147,-1.997,.4733;-.6101,-.6012,1.1392;-.2167,-2.1583,-.5076;-1.6005,-.3422,-1.0221;-2.2608,.3706,-.728;-.8169,.1146,-1.5109;1.8294,-1.126,3.3257;2.735,.0759,1.2277;.3607,.7853,-2.173;.7054,1.5219,-1.6253;-2.9941,1.6536,-.2269;-2.3255,2.0429,.3933;1.0876,.1395,-2.2311;-3.8334,1.5975,.2393;1.8293,-.9842,2.3754;.9053,-1.0204,2.0807;3.0106,.5369,.4107;2.9274,-.1372,-.2846;-.8957,2.2335,1.3136;-.1068,2.5025,.8053;-.7189,1.3116,1.5495;2.1435,-1.3151,-1.6095;2.6402,-1.9532,-2.1312;1.4106,-1.803,-1.1901;1.4143,2.5121,-.2827;2.076,1.8356,.0434;1.8976,3.3298,-.4363; 0.6015309 0.4939664 0.4180919 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= 1.48D-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= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514160105772 -936.514160106 1 9.336447890501e+02 -4.131769154247e+03 1.306203505589e+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. PT75.700S Fri May 5 10:47:57 2023 -24.66541 -24.66248 -24.64417 -19.17739 -19.16793 -19.15039 -19.14847 -19.14513 -19.14428 -19.13059 -19.12761 -6.87893 -1.21651 -1.17569 -1.16799 -1.07910 -1.05778 -1.04376 -1.03973 -1.03498 -1.02869 -1.01734 -1.01181 -0.60863 -0.59878 -0.58434 -0.56750 -0.56661 -0.56194 -0.55438 -0.55148 -0.54123 -0.53219 -0.51631 -0.50668 -0.46319 -0.45704 -0.43834 -0.43210 -0.42838 -0.42718 -0.41628 -0.41342 -0.40850 -0.39460 -0.39334 -0.38210 -0.38101 -0.37688 -0.36053 -0.34815 -0.34740 -0.34338 -0.34011 -0.32790 -0.32641 -0.01978 0.00309 0.01364 0.01922 0.04709 0.05880 0.06965 0.07552 0.07950 0.08670 0.10197 0.11069 0.11732 0.12308 0.12646 0.14002 0.14350 0.14751 0.15373 0.15570 0.16339 0.16631 0.18055 0.18738 0.18790 0.19663 0.20011 0.20635 0.20858 0.21763 0.22029 0.22585 0.22981 0.23473 0.23886 0.24590 0.25341 0.25543 0.26028 0.26640 0.26907 0.27741 0.27845 0.28093 0.28506 0.29283 0.29731 0.30335 0.30510 0.31201 0.32063 0.32744 0.34294 0.34986 0.36953 0.37187 0.38645 0.40064 0.40919 0.41666 0.42958 0.44073 0.45159 0.46794 0.47689 0.49210 0.49718 0.50377 0.51153 0.53192 0.53919 0.54010 0.54140 0.54881 0.55307 0.56313 0.57425 0.58550 0.59016 0.59891 0.61108 0.62501 0.63646 0.64620 0.66072 0.68040 0.70120 0.77833 0.90475 0.92210 0.93171 0.94824 0.96617 0.97271 0.98333 0.99172 0.99841 1.00601 1.00995 1.02369 1.02929 1.03743 1.03928 1.04443 1.04802 1.05330 1.07356 1.08546 1.09353 1.09878 1.10778 1.12872 1.15286 1.15555 1.22939 1.23857 1.24722 1.26448 1.26646 1.27928 1.29278 1.29858 1.31569 1.32487 1.33181 1.33696 1.34409 1.37045 1.37158 1.37953 1.38881 1.40447 1.40553 1.41352 1.41832 1.43709 1.44714 1.45273 1.46197 1.46406 1.48700 1.48735 1.51062 1.52104 1.52795 1.54498 1.56138 1.57012 1.58486 1.59170 1.60167 1.62176 1.63758 1.65438 1.68312 1.69287 1.70341 1.71344 1.73492 1.74937 1.77573 1.79023 1.81856 1.83442 1.85427 1.98841 1.98929 2.00830 2.01014 2.01490 2.03223 2.07463 2.08106 2.15472 2.15886 2.20057 2.22521 2.24160 2.25902 2.28615 2.30856 2.31275 2.32685 2.34835 2.37602 2.38412 2.40252 2.42146 2.45216 2.47295 2.52297 2.53460 2.59506 2.62147 2.63751 2.66027 2.67594 2.70310 2.72020 2.75383 2.80179 2.82124 2.84196 2.89696 3.04886 3.06396 3.08809 3.08983 3.09810 3.11735 3.12072 3.12785 3.14787 3.15028 3.16902 3.18355 3.19744 3.19981 3.23517 3.27652 3.28732 3.29300 3.30461 3.31660 3.32264 3.33987 3.35535 3.44150 3.64087 3.65855 3.67033 3.69775 3.70949 3.72269 3.74306 3.77704 3.78817 3.79384 3.80968 3.81451 3.82210 3.83225 3.85868 3.86943 3.88473 3.88751 3.90743 3.90973 3.91923 3.92356 3.93154 3.94939 3.97512 4.07342 4.23920 4.25198 4.38746 4.64605 4.66023 4.95015 4.96468 4.97809 4.98666 5.00621 5.01125 5.04883 5.07365 5.31900 5.35100 5.37597 5.38921 5.41527 5.44882 5.47064 5.52850 5.62393 5.63182 5.64349 5.64898 5.65845 5.68670 5.70091 5.76301 6.32180 6.33092 6.36818 6.41501 6.41690 6.46369 6.56231 6.64558 6.67327 14.55887 49.85653 49.86826 49.88063 49.89859 49.91374 49.92486 49.93353 49.95745 66.82522 66.83536 66.84639 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 0.944103 -0.280081 -0.450697 -0.408667 -0.858618 0.509364 0.541587 0.297688 0.373676 -0.675953 0.374495 -0.664575 0.373985 0.341669 0.283966 -0.639930 0.309530 -0.651369 0.332167 -0.564123 0.359339 0.254129 -0.656277 0.315595 0.291405 -0.785418 0.424836 0.308176 -0.00000 2.4315 1.0970 0.1030 2.6695 -70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742 0.4081 -2.8078 2.3997 -6.9059 -6.3118 1.3742 -45.6282 19.8439 41.5806 46.1259 11.9106 -8.4635 31.4909 -34.9938 -18.6734 0.6839 -1467.9973 -1050.2942 -661.9177 -122.4202 -109.5166 55.2700 -14.4248 29.8425 -22.4891 -405.1937 -340.2536 -315.4597 52.2503 -43.1192 -34.7367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5141601 RMSD=2.489e-09 Dipole=-0.8476529,-0.1158959,-0.6091998 Quadrupole=-5.8106059,4.5269151,1.2836908,1.2184584,-1.8542503,4.5131292 PG=C01 [X(B1F3H16O8)] 0 1.6910362615 0.0825371752 0.3475326203 0 2.8383737823 0.6365084943 0.8351312762 0 0.8056041784 1.1077741146 -0.1360084271 0 1.9020413273 -0.8349502052 -0.6970811573 0 0.9949084756 -0.6685696594 1.4540479175 0 0.7147955181 -0.101755069 2.2482892012 0 0.1922829036 -1.2430880919 1.1584499127 0 0.1286496826 2.5106316683 -3.0653417559 0 -1.4385345444 0.5039548772 -2.636957758 0 -0.997611661 -2.0401023251 0.6853817574 0 -1.7879504151 -1.4701169952 0.5771470909 0 -0.0163136216 0.7815494179 3.3066983903 0 -0.6635157537 1.2806934725 2.745365101 0 -0.8001594754 -2.386053544 -0.2034822102 0 0.4655189042 1.4191807048 3.8416010716 0 -0.0283572703 1.6293811591 -2.7162599773 0 0.4510158803 1.5651316412 -1.8747906056 0 -2.0044462029 -0.2600774055 -2.4092422938 0 -1.4034029417 -1.0230664921 -2.4460463756 0 -1.5054133788 1.8469102907 1.3675818584 0 -2.1484764194 1.2191239856 0.9860948659 0 -0.785011404 1.8653483499 0.7214893656 0 -0.0400607906 -2.3067774477 -1.9451027641 0 0.2482532188 -3.0379105343 -2.5004116176 0 0.7619319308 -1.8162441024 -1.6856127896 0 -2.9506078599 -0.1847764763 0.046283582 0 -2.6804077617 -0.1538667473 -0.9170533006 0 -3.9052744023 -0.3028314349 0.0689882863 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.691,.0825,.3475;2.8384,.6365,.8351;.8056,1.1078,-.136;1.902,-.8349,-.6971;.9949,-.6686,1.454;.7148,-.1018,2.2483;.1923,-1.2431,1.1584;.1286,2.5106,-3.0653;-1.4385,.504,-2.637;-.9976,-2.0401,.6854;-1.7879,-1.4701,.5771;-.0163,.7815,3.3067;-.6635,1.2807,2.7454;-.8002,-2.3861,-.2035;.4655,1.4192,3.8416;-.0284,1.6294,-2.7163;.451,1.5651,-1.8748;-2.0044,-.2601,-2.4092;-1.4034,-1.0231,-2.446;-1.5054,1.8469,1.3676;-2.1485,1.2191,.9861;-.785,1.8653,.7215;-.0401,-2.3068,-1.9451;.2483,-3.0379,-2.5004;.7619,-1.8162,-1.6856;-2.9506,-.1848,.0463;-2.6804,-.1539,-.9171;-3.9053,-.3028,.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.4366394733 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) -0.0299399713 0.000000 1.364192 0.000000 1.438372 2.301599 0.000000 1.406245 2.321548 2.300251 0.000000 1.507691 2.341933 2.391550 2.340498 0.000000 2.144734 2.655491 2.675085 3.259192 1.015166 0.000000 2.158965 3.261781 2.752878 2.555943 1.030368 1.662351 0.000000 4.470392 5.105745 3.317721 4.466150 5.593086 5.950026 5.651095 0.000000 4.344996 5.510437 3.414016 4.088427 4.902325 5.373021 4.485180 2.581924 0.000000 3.442175 4.679899 3.719596 3.430974 2.538126 3.021954 1.508269 6.003796 4.207681 0.000000 3.816649 5.089922 3.725673 3.955140 3.025845 3.305884 2.076242 5.726032 3.788076 0.980425 0.000000 3.487166 3.778746 3.554462 4.724765 2.560806 1.560441 2.959331 6.604062 6.117746 3.974414 3.957164 0.000000 3.567786 4.040693 3.238908 4.786279 2.866618 2.014445 3.101639 5.992044 5.493030 3.922096 3.678652 0.991519 0.000000 3.550157 4.842884 3.845759 3.154592 2.986541 3.677539 2.036215 5.747213 3.831641 0.974037 1.556937 4.792650 4.707378 0.000000 3.936626 3.909204 4.004249 5.267290 3.215488 2.216761 3.789675 7.000757 6.814307 4.906028 4.907425 0.961695 1.579757 5.696003 0.000000 3.838732 4.670795 2.761388 3.725111 4.870228 5.309977 4.828368 0.960787 1.805955 5.096639 4.852792 6.082351 5.509479 4.799317 6.579790 0.000000 2.945243 3.729007 1.832559 3.041853 4.045542 4.455096 4.141689 1.554124 2.297258 4.653033 4.498633 5.261200 4.761189 4.468845 5.718273 0.970565 0.000000 4.623179 5.897689 3.864582 4.303791 4.907953 5.395548 4.303528 3.557723 0.977679 3.709299 3.229487 6.140817 5.544551 3.291726 6.927747 2.751225 3.105853 0.000000 4.313003 5.613643 3.841415 3.744360 4.592200 5.231861 3.948040 3.900992 1.539310 3.317359 3.080167 6.186657 5.727608 2.692718 6.999425 2.999874 3.234806 0.971988 0.000000 3.790884 4.540602 2.854454 4.802703 3.547777 3.082575 3.531855 4.770901 4.224256 3.978960 3.421591 2.666943 1.711046 4.569859 3.191911 4.348192 3.797367 4.353485 4.773985 0.000000 4.054806 5.023038 3.161978 4.843449 3.696381 3.396496 3.401669 4.823633 3.760584 3.469506 2.743945 3.181633 2.303026 4.028692 3.876456 4.286099 3.880947 3.706359 4.166791 0.976308 0.000000 3.073934 3.827778 1.959408 4.064998 3.182059 2.906894 3.287616 3.948577 3.682343 3.911400 3.485979 2.906686 2.110132 4.350887 3.390868 3.527935 2.891118 3.975668 4.331124 0.967861 1.531881 0.000000 3.736536 4.967698 3.955646 2.737808 3.912686 4.797548 3.288990 4.948821 3.214749 2.812022 3.180702 6.092597 5.937940 1.901914 6.901037 4.011005 3.903560 2.874581 1.938443 5.511285 5.046713 5.007225 0.000000 4.464258 5.597850 4.804971 3.292423 4.670013 5.602574 4.075756 5.578510 3.925393 3.563296 4.009423 6.955631 6.855643 2.607675 7.754611 4.680461 4.649786 3.577614 2.605863 6.472881 6.001865 5.957368 0.962314 0.000000 2.932965 4.084331 3.309541 1.799995 3.350956 4.291536 2.956637 4.585472 3.336230 2.961034 3.426629 5.681317 5.590750 2.227448 6.411390 3.682272 3.400906 3.255479 2.428181 5.280299 4.982164 4.662756 0.975269 1.555709 0.000000 4.659084 5.899924 3.976562 4.952123 4.216984 4.276787 3.497814 5.140940 3.156026 2.768551 1.812647 4.491567 3.829286 3.087464 5.352293 4.411617 4.280625 2.632584 3.050948 2.821731 1.870186 3.057568 4.115798 4.985854 4.409547 0.000000 4.556818 5.843954 3.788674 4.638006 4.403974 4.642145 3.707623 4.427810 2.221047 2.992906 2.182116 5.080598 4.420308 3.004526 5.917442 3.667491 3.698382 1.641595 2.173492 3.256268 2.406248 3.217853 3.558559 4.404746 3.899216 1.000990 0.000000 5.616475 6.851724 4.921809 5.881745 5.105286 5.112224 4.342924 5.831993 3.749380 3.442754 2.470595 5.175197 4.492165 3.749106 6.025095 5.149907 5.122971 3.123556 3.619876 3.473769 2.498754 3.855231 4.797107 5.597702 5.210744 0.962206 1.579483 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:-1.2048,-1.3268,.0489;-2.3147,-1.997,.4733;-.6101,-.6012,1.1392;-.2167,-2.1583,-.5076;-1.6005,-.3422,-1.0221;-2.2608,.3706,-.728;-.8169,.1146,-1.5109;1.8294,-1.126,3.3257;2.735,.0759,1.2277;.3607,.7853,-2.173;.7054,1.5219,-1.6253;-2.9941,1.6536,-.2269;-2.3255,2.0429,.3933;1.0876,.1395,-2.2311;-3.8334,1.5975,.2393;1.8293,-.9842,2.3754;.9053,-1.0204,2.0807;3.0106,.5369,.4107;2.9274,-.1372,-.2846;-.8957,2.2335,1.3136;-.1068,2.5025,.8053;-.7189,1.3116,1.5495;2.1435,-1.3151,-1.6095;2.6402,-1.9532,-2.1312;1.4106,-1.803,-1.1901;1.4143,2.5121,-.2827;2.076,1.8356,.0434;1.8976,3.3298,-.4363; 0.6015309 0.4939664 0.4180919 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= 1.48D-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= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514160105771 -936.514160106 1 9.336447890501e+02 -4.131769154247e+03 1.306203505589e+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 7.5210 164.85 0.0225 0.000 55 57 0.19418 56 57 0.66354 -936.237768629 2 Singlet-A 7.6116 162.89 0.0354 0.000 55 57 0.64564 55 58 -0.16340 56 57 -0.17777 56 58 0.11156 3 Singlet-A 7.8176 158.60 0.0448 0.000 54 57 0.63628 54 59 0.25504 56 59 0.10054 4 Singlet-A 7.9897 155.18 0.0242 0.000 53 57 0.67789 5 Singlet-A 8.0614 153.80 0.0397 0.000 51 57 -0.43931 51 60 0.17353 52 57 0.47371 52 60 -0.11777 53 57 -0.10313 6 Singlet-A 8.1427 152.26 0.0529 0.000 51 57 0.43186 51 58 -0.17405 52 57 0.37469 52 58 -0.23410 52 59 -0.10284 55 58 0.13627 7 Singlet-A 8.2221 150.79 0.0354 0.000 50 57 0.60328 50 58 0.23814 56 58 0.14713 8 Singlet-A 8.2980 149.41 0.0143 0.000 51 57 0.10498 52 57 0.14528 55 57 -0.17258 55 58 -0.41612 55 59 -0.10394 56 58 0.47457 9 Singlet-A 8.3359 148.74 0.0185 0.000 50 57 -0.16496 55 58 0.45923 56 58 0.40924 56 59 -0.19648 56 60 0.13804 10 Singlet-A 8.4784 146.24 0.0115 0.000 54 57 -0.22141 54 58 -0.17585 54 59 0.28139 55 59 0.15123 56 58 0.12440 56 59 0.45796 56 60 0.24365 11 Singlet-A 8.6151 143.92 0.0050 0.000 54 57 -0.12323 54 58 -0.29136 54 59 0.39203 55 59 -0.23713 56 59 -0.20036 56 60 -0.29865 12 Singlet-A 8.6332 143.61 0.0061 0.000 51 57 -0.16541 51 58 -0.16012 52 57 -0.21224 52 58 -0.25947 53 58 -0.17763 54 59 0.17976 55 58 -0.12006 55 59 0.35808 56 59 -0.24644 13 Singlet-A 8.6553 143.25 0.0023 0.000 52 57 0.16873 52 58 0.19368 53 58 0.12211 55 59 0.39689 55 60 0.41969 56 59 -0.11109 56 60 -0.17479 14 Singlet-A 8.6907 142.66 0.0059 0.000 51 58 0.13266 52 58 0.17813 53 58 0.10103 54 58 -0.16902 55 58 -0.12417 55 59 0.15339 55 60 -0.24071 56 59 -0.28220 56 60 0.42273 15 Singlet-A 8.7185 142.21 0.0134 0.000 53 58 -0.31275 54 58 -0.12084 55 59 -0.26074 55 60 0.41876 56 58 -0.16430 56 59 -0.13638 56 60 0.25688 16 Singlet-A 8.7487 141.72 0.0006 0.000 51 58 -0.19943 52 58 -0.22882 53 58 0.53493 54 58 -0.13656 55 60 0.16494 56 60 0.10892 17 Singlet-A 8.8223 140.54 0.0016 0.000 48 57 -0.10699 54 58 0.54202 54 59 0.31067 56 59 -0.10933 56 60 0.13287 18 Singlet-A 8.8586 139.96 0.0201 0.000 51 57 0.17218 51 58 0.34657 51 60 0.35647 52 57 -0.11921 52 58 -0.23412 52 60 -0.29134 55 60 0.10405 19 Singlet-A 8.9351 138.76 0.0384 0.000 48 57 0.45931 49 57 0.35203 50 57 0.12932 50 58 -0.20880 50 60 -0.10475 51 58 -0.13467 54 59 0.11322 20 Singlet-A 8.9585 138.40 0.0110 0.000 48 57 -0.31564 49 57 0.47136 50 57 -0.13649 50 58 0.16916 51 58 -0.11140 52 58 0.15968 52 60 -0.11998 53 60 0.18771 PT5377.600S Fri May 5 10:59:10 2023 -24.66541 -24.66248 -24.64417 -19.17739 -19.16793 -19.15039 -19.14847 -19.14513 -19.14428 -19.13059 -19.12761 -6.87893 -1.21651 -1.17569 -1.16799 -1.07910 -1.05778 -1.04376 -1.03973 -1.03498 -1.02869 -1.01734 -1.01181 -0.60863 -0.59878 -0.58434 -0.56750 -0.56661 -0.56194 -0.55438 -0.55148 -0.54123 -0.53219 -0.51631 -0.50668 -0.46319 -0.45704 -0.43834 -0.43210 -0.42838 -0.42718 -0.41628 -0.41342 -0.40850 -0.39460 -0.39334 -0.38210 -0.38101 -0.37688 -0.36053 -0.34815 -0.34740 -0.34338 -0.34011 -0.32790 -0.32641 -0.01978 0.00309 0.01364 0.01922 0.04709 0.05880 0.06965 0.07552 0.07950 0.08670 0.10197 0.11069 0.11732 0.12308 0.12646 0.14002 0.14350 0.14751 0.15373 0.15570 0.16339 0.16631 0.18055 0.18738 0.18790 0.19663 0.20011 0.20635 0.20858 0.21763 0.22029 0.22585 0.22981 0.23473 0.23886 0.24590 0.25341 0.25543 0.26028 0.26640 0.26907 0.27741 0.27845 0.28093 0.28506 0.29283 0.29731 0.30335 0.30510 0.31201 0.32063 0.32744 0.34294 0.34986 0.36953 0.37187 0.38645 0.40064 0.40919 0.41666 0.42958 0.44073 0.45159 0.46794 0.47689 0.49210 0.49718 0.50377 0.51153 0.53192 0.53919 0.54010 0.54140 0.54881 0.55307 0.56313 0.57425 0.58550 0.59016 0.59891 0.61108 0.62501 0.63646 0.64620 0.66072 0.68040 0.70120 0.77833 0.90475 0.92210 0.93171 0.94824 0.96617 0.97271 0.98333 0.99172 0.99841 1.00601 1.00995 1.02369 1.02929 1.03743 1.03928 1.04443 1.04802 1.05330 1.07356 1.08546 1.09353 1.09878 1.10778 1.12872 1.15286 1.15555 1.22939 1.23857 1.24722 1.26448 1.26646 1.27928 1.29278 1.29858 1.31569 1.32487 1.33181 1.33696 1.34409 1.37045 1.37158 1.37953 1.38881 1.40447 1.40553 1.41352 1.41832 1.43709 1.44714 1.45273 1.46197 1.46406 1.48700 1.48735 1.51062 1.52104 1.52795 1.54498 1.56138 1.57012 1.58486 1.59170 1.60167 1.62176 1.63758 1.65438 1.68312 1.69287 1.70341 1.71344 1.73492 1.74937 1.77573 1.79023 1.81856 1.83442 1.85427 1.98841 1.98929 2.00830 2.01014 2.01490 2.03223 2.07463 2.08106 2.15472 2.15886 2.20057 2.22521 2.24160 2.25902 2.28615 2.30856 2.31275 2.32685 2.34835 2.37602 2.38412 2.40252 2.42146 2.45216 2.47295 2.52297 2.53460 2.59506 2.62147 2.63751 2.66027 2.67594 2.70310 2.72020 2.75383 2.80179 2.82124 2.84196 2.89696 3.04886 3.06396 3.08809 3.08983 3.09810 3.11735 3.12072 3.12785 3.14787 3.15028 3.16902 3.18355 3.19744 3.19981 3.23517 3.27652 3.28732 3.29300 3.30461 3.31660 3.32264 3.33987 3.35535 3.44150 3.64087 3.65855 3.67033 3.69775 3.70949 3.72269 3.74306 3.77704 3.78817 3.79384 3.80968 3.81451 3.82210 3.83225 3.85868 3.86943 3.88473 3.88751 3.90743 3.90973 3.91923 3.92356 3.93154 3.94939 3.97512 4.07342 4.23920 4.25198 4.38746 4.64605 4.66023 4.95015 4.96468 4.97809 4.98666 5.00621 5.01125 5.04883 5.07365 5.31900 5.35100 5.37597 5.38921 5.41527 5.44882 5.47064 5.52850 5.62393 5.63182 5.64349 5.64898 5.65845 5.68670 5.70091 5.76301 6.32180 6.33092 6.36818 6.41501 6.41690 6.46369 6.56231 6.64558 6.67327 14.55887 49.85653 49.86826 49.88063 49.89859 49.91374 49.92486 49.93353 49.95745 66.82522 66.83536 66.84639 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 0.944103 -0.280081 -0.450697 -0.408667 -0.858618 0.509364 0.541587 0.297688 0.373676 -0.675953 0.374495 -0.664575 0.373985 0.341669 0.283966 -0.639930 0.309530 -0.651369 0.332167 -0.564123 0.359339 0.254129 -0.656277 0.315595 0.291405 -0.785418 0.424836 0.308176 -0.00000 2.4315 1.0970 0.1030 2.6695 -70.7021 -73.9180 -68.7105 -6.9059 -6.3118 1.3742 0.4081 -2.8078 2.3997 -6.9059 -6.3118 1.3742 -45.6282 19.8439 41.5806 46.1259 11.9106 -8.4635 31.4909 -34.9938 -18.6734 0.6839 -1467.9973 -1050.2942 -661.9177 -122.4202 -109.5166 55.2700 -14.4248 29.8425 -22.4891 -405.1937 -340.2536 -315.4597 52.2503 -43.1192 -34.7367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5141601 RMSD=2.490e-09 PG=C01 [X(B1F3H16O8)] 0 1.6910362615 0.0825371752 0.3475326203 0 2.8383737823 0.6365084943 0.8351312762 0 0.8056041784 1.1077741146 -0.1360084271 0 1.9020413273 -0.8349502052 -0.6970811573 0 0.9949084756 -0.6685696594 1.4540479175 0 0.7147955181 -0.101755069 2.2482892012 0 0.1922829036 -1.2430880919 1.1584499127 0 0.1286496826 2.5106316683 -3.0653417559 0 -1.4385345444 0.5039548772 -2.636957758 0 -0.997611661 -2.0401023251 0.6853817574 0 -1.7879504151 -1.4701169952 0.5771470909 0 -0.0163136216 0.7815494179 3.3066983903 0 -0.6635157537 1.2806934725 2.745365101 0 -0.8001594754 -2.386053544 -0.2034822102 0 0.4655189042 1.4191807048 3.8416010716 0 -0.0283572703 1.6293811591 -2.7162599773 0 0.4510158803 1.5651316412 -1.8747906056 0 -2.0044462029 -0.2600774055 -2.4092422938 0 -1.4034029417 -1.0230664921 -2.4460463756 0 -1.5054133788 1.8469102907 1.3675818584 0 -2.1484764194 1.2191239856 0.9860948659 0 -0.785011404 1.8653483499 0.7214893656 0 -0.0400607906 -2.3067774477 -1.9451027641 0 0.2482532188 -3.0379105343 -2.5004116176 0 0.7619319308 -1.8162441024 -1.6856127896 0 -2.9506078599 -0.1847764763 0.046283582 0 -2.6804077617 -0.1538667473 -0.9170533006 0 -3.9052744023 -0.3028314349 0.0689882863 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.691,.0825,.3475;2.8384,.6365,.8351;.8056,1.1078,-.136;1.902,-.8349,-.6971;.9949,-.6686,1.454;.7148,-.1018,2.2483;.1923,-1.2431,1.1584;.1286,2.5106,-3.0653;-1.4385,.504,-2.637;-.9976,-2.0401,.6854;-1.7879,-1.4701,.5771;-.0163,.7815,3.3067;-.6635,1.2807,2.7454;-.8002,-2.3861,-.2035;.4655,1.4192,3.8416;-.0284,1.6294,-2.7163;.451,1.5651,-1.8748;-2.0044,-.2601,-2.4092;-1.4034,-1.0231,-2.446;-1.5054,1.8469,1.3676;-2.1485,1.2191,.9861;-.785,1.8653,.7215;-.0401,-2.3068,-1.9451;.2483,-3.0379,-2.5004;.7619,-1.8162,-1.6856;-2.9506,-.1848,.0463;-2.6804,-.1539,-.9171;-3.9053,-.3028,.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 955.4366394733 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) -0.0299399713 0.000000 1.364192 0.000000 1.438372 2.301599 0.000000 1.406245 2.321548 2.300251 0.000000 1.507691 2.341933 2.391550 2.340498 0.000000 2.144734 2.655491 2.675085 3.259192 1.015166 0.000000 2.158965 3.261781 2.752878 2.555943 1.030368 1.662351 0.000000 4.470392 5.105745 3.317721 4.466150 5.593086 5.950026 5.651095 0.000000 4.344996 5.510437 3.414016 4.088427 4.902325 5.373021 4.485180 2.581924 0.000000 3.442175 4.679899 3.719596 3.430974 2.538126 3.021954 1.508269 6.003796 4.207681 0.000000 3.816649 5.089922 3.725673 3.955140 3.025845 3.305884 2.076242 5.726032 3.788076 0.980425 0.000000 3.487166 3.778746 3.554462 4.724765 2.560806 1.560441 2.959331 6.604062 6.117746 3.974414 3.957164 0.000000 3.567786 4.040693 3.238908 4.786279 2.866618 2.014445 3.101639 5.992044 5.493030 3.922096 3.678652 0.991519 0.000000 3.550157 4.842884 3.845759 3.154592 2.986541 3.677539 2.036215 5.747213 3.831641 0.974037 1.556937 4.792650 4.707378 0.000000 3.936626 3.909204 4.004249 5.267290 3.215488 2.216761 3.789675 7.000757 6.814307 4.906028 4.907425 0.961695 1.579757 5.696003 0.000000 3.838732 4.670795 2.761388 3.725111 4.870228 5.309977 4.828368 0.960787 1.805955 5.096639 4.852792 6.082351 5.509479 4.799317 6.579790 0.000000 2.945243 3.729007 1.832559 3.041853 4.045542 4.455096 4.141689 1.554124 2.297258 4.653033 4.498633 5.261200 4.761189 4.468845 5.718273 0.970565 0.000000 4.623179 5.897689 3.864582 4.303791 4.907953 5.395548 4.303528 3.557723 0.977679 3.709299 3.229487 6.140817 5.544551 3.291726 6.927747 2.751225 3.105853 0.000000 4.313003 5.613643 3.841415 3.744360 4.592200 5.231861 3.948040 3.900992 1.539310 3.317359 3.080167 6.186657 5.727608 2.692718 6.999425 2.999874 3.234806 0.971988 0.000000 3.790884 4.540602 2.854454 4.802703 3.547777 3.082575 3.531855 4.770901 4.224256 3.978960 3.421591 2.666943 1.711046 4.569859 3.191911 4.348192 3.797367 4.353485 4.773985 0.000000 4.054806 5.023038 3.161978 4.843449 3.696381 3.396496 3.401669 4.823633 3.760584 3.469506 2.743945 3.181633 2.303026 4.028692 3.876456 4.286099 3.880947 3.706359 4.166791 0.976308 0.000000 3.073934 3.827778 1.959408 4.064998 3.182059 2.906894 3.287616 3.948577 3.682343 3.911400 3.485979 2.906686 2.110132 4.350887 3.390868 3.527935 2.891118 3.975668 4.331124 0.967861 1.531881 0.000000 3.736536 4.967698 3.955646 2.737808 3.912686 4.797548 3.288990 4.948821 3.214749 2.812022 3.180702 6.092597 5.937940 1.901914 6.901037 4.011005 3.903560 2.874581 1.938443 5.511285 5.046713 5.007225 0.000000 4.464258 5.597850 4.804971 3.292423 4.670013 5.602574 4.075756 5.578510 3.925393 3.563296 4.009423 6.955631 6.855643 2.607675 7.754611 4.680461 4.649786 3.577614 2.605863 6.472881 6.001865 5.957368 0.962314 0.000000 2.932965 4.084331 3.309541 1.799995 3.350956 4.291536 2.956637 4.585472 3.336230 2.961034 3.426629 5.681317 5.590750 2.227448 6.411390 3.682272 3.400906 3.255479 2.428181 5.280299 4.982164 4.662756 0.975269 1.555709 0.000000 4.659084 5.899924 3.976562 4.952123 4.216984 4.276787 3.497814 5.140940 3.156026 2.768551 1.812647 4.491567 3.829286 3.087464 5.352293 4.411617 4.280625 2.632584 3.050948 2.821731 1.870186 3.057568 4.115798 4.985854 4.409547 0.000000 4.556818 5.843954 3.788674 4.638006 4.403974 4.642145 3.707623 4.427810 2.221047 2.992906 2.182116 5.080598 4.420308 3.004526 5.917442 3.667491 3.698382 1.641595 2.173492 3.256268 2.406248 3.217853 3.558559 4.404746 3.899216 1.000990 0.000000 5.616475 6.851724 4.921809 5.881745 5.105286 5.112224 4.342924 5.831993 3.749380 3.442754 2.470595 5.175197 4.492165 3.749106 6.025095 5.149907 5.122971 3.123556 3.619876 3.473769 2.498754 3.855231 4.797107 5.597702 5.210744 0.962206 1.579483 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:-1.2048,-1.3268,.0489;-2.3147,-1.997,.4733;-.6101,-.6012,1.1392;-.2167,-2.1583,-.5076;-1.6005,-.3422,-1.0221;-2.2608,.3706,-.728;-.8169,.1146,-1.5109;1.8294,-1.126,3.3257;2.735,.0759,1.2277;.3607,.7853,-2.173;.7054,1.5219,-1.6253;-2.9941,1.6536,-.2269;-2.3255,2.0429,.3933;1.0876,.1395,-2.2311;-3.8334,1.5975,.2393;1.8293,-.9842,2.3754;.9053,-1.0204,2.0807;3.0106,.5369,.4107;2.9274,-.1372,-.2846;-.8957,2.2335,1.3136;-.1068,2.5025,.8053;-.7189,1.3116,1.5495;2.1435,-1.3151,-1.6095;2.6402,-1.9532,-2.1312;1.4106,-1.803,-1.1901;1.4143,2.5121,-.2827;2.076,1.8356,.0434;1.8976,3.3298,-.4363; 0.6015309 0.4939664 0.4180919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.91D-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= 673 673 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.520725831784 -936.561157736597 -0.040431904813 -936.561353914667 -0.000196178070 -936.561625215215 -0.000271300548 -936.561642769912 -0.000017554697 -936.561644084078 -0.000001314166 -936.561644181624 -0.000000097547 -936.561644194711 -0.000000013087 -936.561644194765 -0.000000000054 -936.561644194851 -0.000000000085 -936.561644195 10 9.335060128903e+02 -4.131993764442e+03 1.306519407855e+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. PT2549.900S Fri May 5 11:04:29 2023 -24.66150 -24.65943 -24.64153 -19.17401 -19.16567 -19.14875 -19.14754 -19.14412 -19.14259 -19.12962 -19.12703 -6.86715 -1.21130 -1.17119 -1.16353 -1.07540 -1.05464 -1.04130 -1.03743 -1.03211 -1.02620 -1.01502 -1.00979 -0.60397 -0.59506 -0.58086 -0.56490 -0.56345 -0.55914 -0.55198 -0.54812 -0.53937 -0.52900 -0.51203 -0.50285 -0.46167 -0.45533 -0.43653 -0.43000 -0.42664 -0.42526 -0.41505 -0.41186 -0.40689 -0.39359 -0.39177 -0.38056 -0.37977 -0.37570 -0.35906 -0.34740 -0.34644 -0.34283 -0.33922 -0.32754 -0.32621 -0.01912 0.00304 0.01310 0.01844 0.04637 0.05758 0.06911 0.07397 0.07896 0.08609 0.10087 0.10963 0.11707 0.12233 0.12477 0.13948 0.14227 0.14561 0.15049 0.15464 0.16205 0.16431 0.17794 0.18408 0.18517 0.19213 0.19503 0.20250 0.20413 0.21383 0.21637 0.22287 0.22485 0.23167 0.23436 0.23717 0.24728 0.25041 0.25207 0.26162 0.26259 0.26638 0.27287 0.27529 0.27805 0.28391 0.28913 0.29465 0.29838 0.30108 0.31082 0.32041 0.33317 0.33867 0.34702 0.35828 0.37604 0.38905 0.39376 0.40139 0.41590 0.41798 0.42710 0.42850 0.44403 0.44586 0.46053 0.47131 0.47799 0.48061 0.48769 0.49859 0.50628 0.51393 0.51858 0.52504 0.52927 0.53784 0.54120 0.55541 0.55981 0.56534 0.57588 0.59053 0.59248 0.59763 0.60396 0.61799 0.62808 0.64491 0.64995 0.65815 0.67190 0.68082 0.68663 0.69640 0.70767 0.71179 0.73174 0.73798 0.74193 0.75282 0.77507 0.78024 0.80048 0.80899 0.81337 0.81805 0.82267 0.83540 0.84268 0.85539 0.86299 0.86460 0.87283 0.87758 0.89531 0.90433 0.90845 0.91634 0.92818 0.93169 0.93760 0.94304 0.95903 0.96432 0.97540 0.98132 0.98677 0.99114 0.99702 1.01514 1.02555 1.02774 1.03183 1.03868 1.04299 1.05448 1.06428 1.08123 1.08286 1.08891 1.09364 1.09681 1.10794 1.12272 1.12729 1.13666 1.13988 1.14665 1.15275 1.15325 1.16116 1.18019 1.18621 1.19468 1.20377 1.21730 1.22764 1.23109 1.24522 1.25277 1.25571 1.26659 1.26822 1.27426 1.28500 1.30000 1.30562 1.30870 1.32098 1.32378 1.33799 1.34044 1.35231 1.35405 1.37108 1.37426 1.38948 1.39330 1.40071 1.40952 1.42036 1.42537 1.43493 1.43799 1.45688 1.47291 1.48171 1.48461 1.49174 1.49990 1.50613 1.51648 1.52905 1.54042 1.55562 1.56001 1.56800 1.58604 1.59247 1.61336 1.61762 1.62381 1.63249 1.64716 1.65125 1.65953 1.67058 1.70265 1.71648 1.72638 1.73884 1.75500 1.77726 1.79407 1.81314 1.83614 1.83644 1.85527 1.88979 1.90237 1.92420 1.95226 1.98192 2.00326 2.00589 2.04396 2.07395 2.08058 2.09003 2.11643 2.13754 2.15524 2.17445 2.18324 2.21311 2.22769 2.25748 2.26475 2.27414 2.31931 2.33616 2.36228 2.41687 2.55373 2.58307 2.60332 2.64115 2.67355 2.69445 2.70175 2.71806 2.73311 2.75443 2.76736 2.78400 2.79284 2.79910 2.83380 2.85417 2.87001 2.88680 2.91361 2.98435 3.01124 3.01633 3.06025 3.09561 3.14870 3.16438 3.17470 3.18233 3.19917 3.20282 3.21918 3.24880 3.25085 3.28052 3.29309 3.30990 3.31058 3.32773 3.34513 3.35440 3.36413 3.37408 3.38198 3.39806 3.40865 3.41666 3.42532 3.43291 3.43990 3.45764 3.46207 3.46539 3.47526 3.49198 3.50069 3.50752 3.50892 3.52482 3.53401 3.56747 3.58255 3.59155 3.61191 3.63707 3.68666 3.73665 3.76332 3.78233 3.80426 3.83433 3.89329 3.91003 3.93011 3.99465 3.99806 4.01708 4.02697 4.05737 4.08211 4.09886 4.12970 4.13774 4.15288 4.16789 4.17225 4.19512 4.21091 4.24582 4.25600 4.29422 4.30341 4.32977 4.33222 4.34222 4.35160 4.36657 4.37483 4.39861 4.61356 4.61612 4.62977 4.63272 4.64496 4.67179 4.68004 4.68593 4.69986 4.70689 4.71455 4.72649 4.73686 4.75364 4.77335 4.78701 4.80063 4.80820 4.81864 4.83345 4.83670 4.86886 4.87171 4.88829 4.92526 4.93460 4.94990 4.98927 4.99170 5.00584 5.04651 5.05675 5.07255 5.08106 5.10330 5.10849 5.11226 5.12049 5.13680 5.14297 5.15045 5.16411 5.18303 5.19896 5.19988 5.21714 5.22455 5.24004 5.25733 5.26162 5.26457 5.26838 5.28215 5.29339 5.30218 5.30755 5.31420 5.33708 5.34500 5.36998 5.38236 5.39058 5.39848 5.41936 5.42909 5.44145 5.44833 5.46528 5.47031 5.47126 5.48540 5.48997 5.50735 5.53636 5.54226 5.55158 5.56685 5.57886 5.58727 5.59313 5.60449 5.61364 5.62607 5.63903 5.64757 5.67858 5.71372 5.72143 5.73230 5.74898 5.76092 5.77221 5.78049 5.80692 5.82469 5.85305 5.86045 5.87599 5.93416 6.10410 6.40810 6.46076 6.49892 6.51862 6.53703 6.61957 6.64080 6.64317 6.65305 6.65880 6.68807 6.72118 6.74416 6.75112 6.77997 6.80511 6.87160 6.89134 6.90296 6.92114 6.94165 6.95077 6.98749 6.98993 6.99414 7.00298 7.00816 7.01713 7.02692 7.04419 7.06605 7.07003 7.09106 7.10442 7.13960 7.15070 7.18827 7.23169 7.34341 7.36762 7.42717 7.45935 7.48936 7.65473 8.01054 8.05058 14.33512 14.33568 14.35538 14.36091 14.38071 14.38404 14.38667 14.39358 14.40257 14.41060 14.41273 14.42465 14.43161 14.43355 14.43925 14.45114 14.45588 14.46381 14.46861 14.47865 14.48066 14.49116 14.50579 14.59548 14.64964 14.65439 14.66396 14.66560 14.67775 14.67901 14.68945 14.78151 14.94618 15.01906 15.02636 15.04435 15.04911 15.07799 15.08304 15.08996 16.01709 19.33708 19.34567 19.36823 19.37084 19.37559 19.39696 19.42821 19.44237 19.45236 19.47608 19.54332 19.58436 19.58647 19.63518 19.65871 49.99559 50.00120 50.00985 50.01275 50.04793 50.05564 50.06970 50.10529 66.98738 67.05749 67.09731 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 1.117141 -0.371273 -0.450646 -0.404355 -1.016410 0.534137 0.639403 0.245329 0.364271 -0.697129 0.379782 -0.678230 0.438640 0.303789 0.227602 -0.614966 0.346473 -0.666778 0.309368 -0.670388 0.366782 0.304734 -0.613429 0.271985 0.345749 -0.777940 0.502901 0.263460 -0.00000 2.3829 1.2202 -0.0392 2.6774 -69.8761 -73.2386 -68.3014 -6.8964 -5.8675 1.2921 0.5959 -2.7665 2.1707 -6.8964 -5.8675 1.2921 -43.1334 20.4328 39.2324 44.4233 12.1853 -8.4716 30.3461 -33.4861 -18.1304 0.7194 -1455.4110 -1043.6115 -660.6885 -119.4747 -103.5888 54.0077 -13.4463 29.4861 -21.9068 -403.7667 -337.9129 -313.6788 50.4025 -41.7005 -35.4327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5616442 RMSD=2.814e-09 Dipole=-0.8821893,-0.1560231,-0.5540842 Quadrupole=-5.7552722,4.2074389,1.5478333,1.1163675,-1.7813808,4.3275671 PG=C01 [X(B1F3H16O8)] 0 1.6910362615 0.0825371752 0.3475326203 0 2.8383737823 0.6365084943 0.8351312762 0 0.8056041784 1.1077741146 -0.1360084271 0 1.9020413273 -0.8349502052 -0.6970811573 0 0.9949084756 -0.6685696594 1.4540479175 0 0.7147955181 -0.101755069 2.2482892012 0 0.1922829036 -1.2430880919 1.1584499127 0 0.1286496826 2.5106316683 -3.0653417559 0 -1.4385345444 0.5039548772 -2.636957758 0 -0.997611661 -2.0401023251 0.6853817574 0 -1.7879504151 -1.4701169952 0.5771470909 0 -0.0163136216 0.7815494179 3.3066983903 0 -0.6635157537 1.2806934725 2.745365101 0 -0.8001594754 -2.386053544 -0.2034822102 0 0.4655189042 1.4191807048 3.8416010716 0 -0.0283572703 1.6293811591 -2.7162599773 0 0.4510158803 1.5651316412 -1.8747906056 0 -2.0044462029 -0.2600774055 -2.4092422938 0 -1.4034029417 -1.0230664921 -2.4460463756 0 -1.5054133788 1.8469102907 1.3675818584 0 -2.1484764194 1.2191239856 0.9860948659 0 -0.785011404 1.8653483499 0.7214893656 0 -0.0400607906 -2.3067774477 -1.9451027641 0 0.2482532188 -3.0379105343 -2.5004116176 0 0.7619319308 -1.8162441024 -1.6856127896 0 -2.9506078599 -0.1847764763 0.046283582 0 -2.6804077617 -0.1538667473 -0.9170533006 0 -3.9052744023 -0.3028314349 0.0689882863