Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-BF3/ CONF96 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:.2358,-1.3483,.582;-.7603,-1.0767,-.4044;-.3071,-2.0827,1.6002;1.2875,-2.0065,-.0654;.7475,-.0742,1.1474;.3096,.2508,2.0195;1.1648,.6871,.5276;-1.0385,2.105,-1.5593;-1.8651,.2708,-.3356;1.7174,1.6206,-.3279;2.3434,1.134,-.8852;-.4296,.641,3.2477;-.6975,-.1724,3.6837;1.0124,1.9584,-.952;-1.2628,1.1015,2.9757;-.1986,2.2359,-2.0161;-.1123,1.4652,-2.6139;-2.4227,1.0693,-.3569;-3.2505,.8005,-.7619;-2.5901,1.8456,2.288;-2.5226,2.802,2.3222;-2.6001,1.61,1.3402;2.7564,-.5589,-1.9248;3.6086,-.9083,-2.1911;2.3879,-1.1845,-1.2817;.2478,-.1708,-3.3043;1.1796,-.3083,-3.0783;-.2209,-.7968,-2.7462; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084046/Gau-28259.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084046/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF96/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/ CONF96 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 1 1 1 1 2 4 5 5 6 7 8 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 9 25 6 7 12 10 16 18 11 14 13 15 16 20 17 26 19 22 21 22 24 25 27 27 28 1.4279 1.3677 1.3994 1.4849 1.7438 1.8347 1.0286 1.0667 1.4856 1.3816 0.9649 0.9742 0.9692 1.0002 0.961 0.9901 1.6359 1.6699 0.9792 1.8118 0.96 1.7899 0.9593 0.9767 0.9588 0.9699 1.9697 0.9686 0.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 4 17 17 27 23 1 1 1 1 1 1 2 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 27 3 4 5 4 5 5 9 25 6 7 7 11 14 14 13 15 15 14 17 17 26 19 22 22 21 22 22 25 27 27 23 27 28 28 26 109.8468 107.1066 109.8875 112.9654 108.3035 108.7052 124.1742 123.1449 116.5651 121.7298 115.709 105.9686 109.4282 105.4322 106.9492 108.2893 106.4765 108.2625 105.0108 101.4382 163.9137 105.8566 106.4812 113.5273 111.9426 107.4746 106.0102 106.667 126.5295 99.5723 163.0237 103.33 105.6695 103.9617 157.6308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 2 10 12 18 5 5 2 10 12 18 6 7 9 14 15 22 6 7 9 14 15 22 12 10 18 16 20 20 12 10 18 16 20 20 3 9 10 2 2 3 3 9 10 2 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.578 175.597 170.989 172.4945 173.5399 183.1046 183.2474 176.3182 184.2711 183.7505 176.5623 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 13 13 8 14 16 16 9 9 19 19 24 27 24 25 17 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 17 17 18 18 18 18 23 23 23 23 26 26 2 2 2 4 4 4 5 5 5 5 5 5 18 18 25 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 17 17 26 26 20 20 20 20 25 25 27 27 27 27 9 9 9 25 25 25 6 7 6 7 6 7 19 22 23 11 14 11 14 13 15 13 15 8 17 8 17 21 22 21 22 26 26 27 28 15 21 15 21 4 4 26 26 23 23 85.8256 -151.1427 -33.228 69.0885 -169.8325 -49.5951 95.2176 -56.3525 -24.7785 -176.3485 -147.8635 60.5665 -148.4257 -25.3703 -16.8158 -48.4545 64.1235 159.4888 -87.9332 30.8297 -82.4593 -177.5644 69.1466 28.0872 -80.5583 138.8217 30.1761 -100.8937 13.6283 145.8722 -99.6059 -86.1561 26.5045 -51.6362 57.2682 20.9502 139.4363 136.5677 -104.9462 179.448 -47.6613 162.4615 43.3252 63.996 -46.1812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 947.0213701780 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= 1.77D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 29 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00186 0.00237 0.00316 0.00485 0.00652 0.00716 0.00960 0.01038 0.01093 0.01182 0.01453 0.01532 0.01695 0.02127 0.02158 0.02448 0.02884 0.03188 0.03610 0.03819 0.03949 0.04263 0.04377 0.04711 0.05336 0.05609 0.05728 0.05915 0.06390 0.06853 0.07377 0.07718 0.07823 0.08175 0.08607 0.09084 0.09354 0.09519 0.09941 0.10335 0.10904 0.11348 0.11616 0.11981 0.12840 0.13139 0.13567 0.14425 0.14740 0.15621 0.16241 0.17113 0.19982 0.20538 0.21508 0.27441 0.30990 0.37331 0.38522 0.41977 0.45632 0.47540 0.48964 0.49604 0.51627 0.51855 0.52566 0.53177 0.53538 0.53965 0.55289 0.55382 0.55618 0.55701 0.56143 0.56517 0.98717 -4.16147371e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.72998 2.58854 2.65520 2.82213 3.30622 3.43294 1.92042 1.98713 2.91234 2.71770 1.83114 1.84703 1.83907 1.87793 1.81923 1.86535 3.22528 3.23359 1.85283 3.48206 1.81987 3.40252 1.81739 1.84995 1.81813 1.84108 3.77683 1.83413 1.82786 1.92536 1.87037 1.89678 1.98614 1.89960 1.88340 2.28612 2.21866 2.02282 2.05487 1.99486 1.85545 1.92891 1.84782 1.97449 1.94225 1.87157 1.94360 1.82113 1.71288 2.79553 1.85235 1.91652 2.04638 2.09825 1.91599 1.86552 1.86873 2.22909 1.71096 2.71748 1.86977 1.78225 1.81001 2.67133 3.12316 3.13842 2.96672 2.96617 2.97463 2.95871 3.18397 3.21923 3.05858 3.23290 3.20673 3.10450 1.38574 -2.72661 -0.69556 1.21079 -2.93905 -0.82909 1.53488 -0.91804 -0.56248 -3.01540 -2.72565 1.10462 -2.48154 -0.17774 -0.42083 -0.86397 1.11839 2.94817 -1.35264 0.63152 -1.46560 3.08672 0.98960 0.44328 -1.42692 2.38516 0.51495 -1.74934 0.37962 2.40205 -1.75217 -1.46708 0.53314 -1.09380 0.80246 0.17803 2.45382 2.26644 -1.74096 -3.10772 -0.77595 2.92150 0.84562 1.20181 -0.67496 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00014 0.00004 -0.00003 0.00003 0.00015 -0.00010 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 -0.00011 -0.00003 0.00021 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00005 0.00006 -0.00003 0.00004 0.00010 0.00004 0.00004 -0.00001 0.00006 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00011 0.00001 -0.00005 -0.00011 -0.00016 0.00002 -0.00001 -0.00001 0.00014 -0.00008 -0.00000 0.00002 0.00009 0.00003 -0.00012 0.00011 -0.00000 0.00004 -0.00002 -0.00009 0.00009 0.00006 -0.00000 -0.00001 0.00009 0.00001 0.00000 0.00040 0.00040 0.00040 0.00009 0.00008 0.00008 0.00007 -0.00012 0.00008 -0.00011 0.00007 -0.00011 -0.00003 -0.00020 -0.00007 0.00006 0.00009 -0.00007 -0.00004 -0.00047 -0.00045 -0.00034 -0.00032 0.00014 0.00013 0.00018 0.00018 0.00045 0.00031 0.00047 0.00033 -0.00012 -0.00011 -0.00004 0.00004 -0.00023 -0.00044 -0.00031 -0.00052 -0.00018 -0.00006 0.00041 0.00041 -0.00038 -0.00050 0.00007 -0.00003 0.00002 0.00007 -0.00013 -0.00004 0.00002 0.00001 -0.00011 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00016 0.00010 0.00001 -0.00014 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00029 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00007 0.00005 0.00003 0.00004 -0.00008 -0.00006 0.00002 0.00002 0.00009 0.00009 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00008 -0.00002 0.00005 -0.00004 -0.00005 0.00001 0.00008 -0.00008 -0.00001 0.00005 0.00006 -0.00001 -0.00003 0.00011 -0.00004 0.00016 0.00009 -0.00003 0.00004 0.00003 0.00003 -0.00014 -0.00000 0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00006 0.00002 0.00007 -0.00002 0.00002 0.00014 0.00005 -0.00005 -0.00010 -0.00011 -0.00008 -0.00009 0.00032 0.00016 0.00032 0.00016 0.00013 0.00012 0.00010 0.00009 -0.00007 -0.00016 -0.00026 -0.00034 -0.00003 -0.00003 -0.00010 -0.00007 -0.00003 -0.00002 -0.00007 -0.00006 0.00001 0.00007 0.00022 0.00024 -0.00016 -0.00024 0.00008 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00014 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00024 -0.00001 -0.00002 0.00008 0.00001 0.00005 0.00002 0.00002 0.00001 -0.00000 0.00037 -0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00012 0.00011 -0.00000 0.00008 0.00002 -0.00002 0.00006 0.00002 0.00015 -0.00002 0.00002 -0.00000 0.00001 0.00003 0.00011 0.00004 -0.00012 -0.00013 -0.00011 -0.00002 -0.00006 -0.00000 0.00022 -0.00016 -0.00002 0.00008 0.00015 0.00002 -0.00015 0.00023 -0.00005 0.00019 0.00008 -0.00011 0.00013 0.00009 0.00003 -0.00015 0.00009 0.00005 -0.00001 0.00040 0.00043 0.00040 0.00009 0.00009 0.00011 0.00008 -0.00006 0.00010 -0.00004 0.00005 -0.00009 0.00011 -0.00015 -0.00012 -0.00004 -0.00002 -0.00015 -0.00013 -0.00014 -0.00028 -0.00002 -0.00016 0.00027 0.00025 0.00029 0.00027 0.00038 0.00015 0.00021 -0.00001 -0.00015 -0.00014 -0.00015 -0.00004 -0.00026 -0.00046 -0.00038 -0.00058 -0.00016 0.00000 0.00062 0.00065 -0.00053 -0.00073 2.73006 2.58852 2.65522 2.82216 3.30622 3.43294 1.92041 1.98717 2.91238 2.71757 1.83115 1.84705 1.83908 1.87795 1.81923 1.86537 3.22504 3.23358 1.85281 3.48214 1.81988 3.40258 1.81741 1.84997 1.81814 1.84108 3.77720 1.83413 1.82787 1.92534 1.87036 1.89678 1.98619 1.89960 1.88338 2.28599 2.21877 2.02282 2.05495 1.99488 1.85543 1.92897 1.84784 1.97464 1.94223 1.87158 1.94360 1.82113 1.71291 2.79564 1.85239 1.91640 2.04624 2.09814 1.91597 1.86546 1.86873 2.22931 1.71080 2.71746 1.86985 1.78240 1.81003 2.67117 3.12338 3.13837 2.96691 2.96625 2.97451 2.95884 3.18406 3.21925 3.05843 3.23298 3.20678 3.10449 1.38614 -2.72617 -0.69515 1.21088 -2.93897 -0.82898 1.53496 -0.91810 -0.56237 -3.01544 -2.72560 1.10453 -2.48143 -0.17790 -0.42095 -0.86402 1.11838 2.94802 -1.35277 0.63138 -1.46589 3.08670 0.98943 0.44356 -1.42666 2.38544 0.51522 -1.74897 0.37977 2.40226 -1.75218 -1.46724 0.53300 -1.09395 0.80242 0.17777 2.45336 2.26606 -1.74154 -3.10788 -0.77595 2.92212 0.84627 1.20128 -0.67569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001434 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.011005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 5 5 6 7 8 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 9 25 6 7 12 10 16 18 11 14 13 15 16 20 17 26 19 22 21 22 24 25 27 27 28 1.4446 1.3698 1.4051 1.4934 1.7496 1.8166 1.0162 1.0515 1.5411 1.4381 0.969 0.9774 0.9732 0.9938 0.9627 0.9871 1.7067 1.7111 0.9805 1.8426 0.963 1.8005 0.9617 0.979 0.9621 0.9743 1.9986 0.9706 0.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 4 17 17 27 23 1 1 1 1 1 1 2 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 27 3 4 5 4 5 5 9 25 6 7 7 11 14 14 13 15 15 14 17 17 26 19 22 22 21 22 22 25 27 27 23 27 28 28 26 110.3149 107.1645 108.6774 113.7977 108.839 107.9108 130.9848 127.1201 115.899 117.7355 114.2972 106.3095 110.5183 105.8723 113.1301 111.2826 107.2329 111.3603 104.3428 98.1406 160.1721 106.1317 109.8083 117.2488 120.2207 109.7781 106.8865 107.0703 127.7176 98.0307 155.7002 107.13 102.1153 103.7058 153.0557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 2 10 12 18 5 5 2 10 12 6 7 9 14 15 22 6 7 9 14 15 12 10 18 16 20 20 12 10 18 16 20 3 9 10 2 2 3 3 9 10 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8183 169.9804 169.9492 170.4335 169.5218 182.4283 184.4481 175.244 185.2314 183.7319 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 13 13 8 14 16 16 9 9 19 19 24 27 24 25 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 17 17 18 18 18 18 23 23 23 23 26 2 2 2 4 4 4 5 5 5 5 5 5 18 18 25 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 17 17 26 26 20 20 20 20 25 25 27 27 27 9 9 9 25 25 25 6 7 6 7 6 7 19 22 23 11 14 11 14 13 15 13 15 8 17 8 17 21 22 21 22 26 26 27 28 15 21 15 21 4 4 26 26 23 79.3971 -156.2231 -39.8524 69.373 -168.3954 -47.5033 87.9419 -52.6 -32.2276 -172.7695 -156.1682 63.2899 -142.1818 -10.184 -24.112 -49.502 64.0792 168.918 -77.5008 36.1835 -83.9728 176.8559 56.6996 25.3983 -81.7563 136.6593 29.5047 -100.23 21.7509 137.6274 -100.3918 -84.0577 30.5467 -62.6701 45.9774 10.2001 140.5935 129.8572 -99.7494 -178.0591 -44.4587 167.3896 48.4507 68.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0296574822 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:.2358,-1.3483,.582;-.7603,-1.0767,-.4044;-.3071,-2.0827,1.6002;1.2875,-2.0065,-.0654;.7475,-.0742,1.1474;.3096,.2508,2.0195;1.1648,.687,.5276;-1.0385,2.1051,-1.5593;-1.8651,.2708,-.3356;1.7174,1.6206,-.3279;2.3434,1.134,-.8852;-.4296,.641,3.2477;-.6975,-.1724,3.6837;1.0124,1.9584,-.952;-1.2628,1.1015,2.9757;-.1986,2.2359,-2.0161;-.1123,1.4652,-2.6139;-2.4227,1.0693,-.3568;-3.2505,.8005,-.7619;-2.5901,1.8456,2.288;-2.5226,2.802,2.3222;-2.6001,1.61,1.3402;2.7564,-.5589,-1.9248;3.6086,-.9083,-2.1911;2.3879,-1.1845,-1.2817;.2478,-.1708,-3.3043;1.1796,-.3083,-3.0783;-.2209,-.7968,-2.7462; 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0.6420910 0.4710211 0.3694503 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.95907595e-01 5.11259775e-01 -4.62374257e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001783123 0.000348308 0.001539472 -0.004535708 0.005087772 -0.006178119 -0.002862900 -0.003805642 0.006401690 0.006455238 -0.000983944 -0.004077443 0.000365041 0.003195026 0.001484768 0.001521421 -0.001831550 -0.003201740 -0.001534502 -0.002962853 0.001585893 -0.004203681 -0.000401392 0.001399025 0.001892653 -0.004280598 -0.000435196 0.000969915 0.002189461 -0.000900556 0.002101609 -0.001051743 -0.001930490 0.000410043 0.001454965 0.000813326 -0.000623880 -0.002259077 0.002212136 0.000999914 0.000406204 0.000201297 -0.000544378 -0.000313681 0.001043267 0.001241580 0.002480641 0.000080134 -0.000686863 -0.001620377 -0.001815746 0.001853595 0.004128693 0.000985886 -0.002821836 -0.000879819 -0.001650496 0.000630890 -0.000862952 0.002219915 -0.001073292 0.003497165 0.000315178 -0.000717456 -0.000100976 -0.003487410 -0.002737481 0.004864643 -0.000891574 0.003049063 -0.001082019 -0.001162150 -0.001597246 -0.004195946 0.003640487 -0.000876159 0.003563938 -0.002047791 0.003858533 -0.001086428 0.000714752 -0.002317235 -0.003497820 0.003141485 0.006455238 0.002552276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.510941974379 -936.510942523671 -0.000000549292 -936.510942522309 0.000000001362 -936.510942531611 -0.000000009303 -936.510942531729 -0.000000000118 -936.510942531773 -0.000000000044 -936.510942532 6 9.336430134032e+02 -4.115903693400e+03 1.298189723183e+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) PT18259.500S Fri May 5 10:28:00 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 0.971296 -0.421619 -0.340130 -0.384331 -1.034809 0.587101 0.589388 0.328241 0.322799 -0.704795 0.320424 -0.687074 0.274450 0.439212 0.443768 -0.668435 0.350228 -0.665991 0.293088 -0.656789 0.273191 0.390122 -0.662591 0.315964 0.289396 -0.559980 0.336175 0.261703 -0.00000 -24.66804 -24.66096 -24.64831 -19.17178 -19.17150 -19.16511 -19.15236 -19.15201 -19.14012 -19.12851 -19.12229 -6.87963 -1.21719 -1.17553 -1.17104 -1.07410 -1.06218 -1.05448 -1.04634 -1.03387 -1.02912 -1.02061 -1.00629 -0.60941 -0.60185 -0.58559 -0.58208 -0.57110 -0.56462 -0.55168 -0.54636 -0.53586 -0.53171 -0.52023 -0.50863 -0.45903 -0.45344 -0.44690 -0.43937 -0.43344 -0.42382 -0.41351 -0.41072 -0.41007 -0.39941 -0.39680 -0.38619 -0.38344 -0.37563 -0.36285 -0.35809 -0.35163 -0.34677 -0.34209 -0.32684 -0.31443 -0.02452 -0.00594 0.01106 0.02711 0.04547 0.05184 0.05561 0.07694 0.08214 0.08936 0.10214 0.10897 0.11038 0.11675 0.13070 0.13268 0.14268 0.14592 0.14921 0.15434 0.16191 0.16634 0.17669 0.17785 0.18459 0.18714 0.19723 0.20457 0.20721 0.21326 0.21907 0.22326 0.22748 0.22904 0.23225 0.23788 0.24728 0.25118 0.25552 0.26112 0.26928 0.27254 0.27903 0.27920 0.28453 0.29151 0.29787 0.30384 0.30801 0.31443 0.32413 0.32626 0.33187 0.34301 0.35975 0.36895 0.37771 0.38293 0.39435 0.41492 0.43140 0.43313 0.45441 0.45815 0.47648 0.48289 0.48323 0.50218 0.50657 0.52163 0.53232 0.53799 0.54888 0.55366 0.56966 0.57100 0.57700 0.58165 0.59205 0.60058 0.62472 0.63177 0.63523 0.66323 0.66850 0.68349 0.69842 0.76018 0.91280 0.92538 0.93614 0.94401 0.95227 0.95585 0.96231 0.97061 0.99166 0.99449 0.99929 1.01130 1.02037 1.02452 1.03250 1.03900 1.04708 1.04976 1.05911 1.07421 1.08569 1.09026 1.11781 1.11900 1.14017 1.18486 1.22634 1.23748 1.25715 1.26137 1.26486 1.27813 1.28755 1.29568 1.30134 1.31157 1.31726 1.32205 1.33633 1.34269 1.36252 1.37000 1.37148 1.38504 1.39262 1.39716 1.40686 1.41798 1.43035 1.43452 1.46276 1.47897 1.48704 1.50320 1.51087 1.51450 1.52507 1.54274 1.55567 1.56080 1.57466 1.58239 1.59776 1.61647 1.63560 1.64179 1.67026 1.69644 1.71494 1.71976 1.74628 1.75263 1.75886 1.77324 1.80619 1.85431 1.91439 1.94624 1.97557 1.99476 2.00165 2.00959 2.02976 2.07400 2.09134 2.11566 2.14318 2.17594 2.20949 2.23883 2.26187 2.26895 2.28753 2.29922 2.31407 2.32038 2.37189 2.40428 2.42673 2.43626 2.47248 2.48024 2.50044 2.55038 2.59396 2.62997 2.64539 2.65991 2.67080 2.70783 2.72809 2.73873 2.79948 2.82916 2.85469 2.88509 3.05200 3.05837 3.08493 3.09120 3.09932 3.11417 3.12365 3.12499 3.14158 3.15440 3.15519 3.18166 3.19490 3.22498 3.23170 3.24729 3.27178 3.27894 3.29249 3.29346 3.32425 3.34044 3.35594 3.45983 3.62515 3.65989 3.67970 3.69978 3.70637 3.70988 3.72988 3.77236 3.79075 3.79926 3.80758 3.82474 3.82938 3.83285 3.85713 3.86814 3.87465 3.88838 3.89453 3.90182 3.90307 3.91977 3.92864 3.95213 3.97855 4.07160 4.23315 4.24823 4.38218 4.63013 4.66043 4.95196 4.96775 4.97610 4.98956 5.01169 5.02370 5.05360 5.07064 5.32247 5.35153 5.36412 5.37555 5.39779 5.41558 5.45075 5.56327 5.61877 5.62736 5.63275 5.64155 5.64966 5.66919 5.68442 5.83980 6.32137 6.32903 6.37004 6.39792 6.43510 6.44864 6.50591 6.64636 6.66886 14.54223 49.85198 49.86754 49.88179 49.89320 49.90368 49.92296 49.93081 49.96681 66.82979 66.83935 66.84837 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 0.954021 -0.440878 -0.317548 -0.383074 -0.943138 0.578559 0.555168 0.325797 0.300539 -0.693337 0.327906 -0.688865 0.275113 0.411787 0.432654 -0.648665 0.332711 -0.647730 0.295269 -0.664545 0.280354 0.385737 -0.665387 0.320383 0.290224 -0.555864 0.321712 0.261097 -0.00000 -4.49526197e-01 3.42024649e-01 2.64720241e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1426 0.8693 0.0067 1.4357 -56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724 15.1258 -10.2906 -4.8352 -11.2759 7.8910 -6.8724 43.4910 -12.6500 -30.6433 -39.1543 -19.6438 37.5148 -6.5704 12.4412 -3.2293 -2.3799 -1581.2950 -1301.8187 -597.2298 -109.4704 88.8452 -64.7745 -56.2958 47.5363 -28.8111 -422.1760 -386.5682 -294.1626 33.7578 16.0111 -68.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5109425 6.805E-9 1.137E-5 12.9577879,-7.9525514,-5.0052365,-6.3124783,-5.9224512,5.1715236 C01 [X(B1F3H16O8)] -0.4011317 0.3744294 0.1340064 -0.000011530 -0.000040169 0.000028255 -0.000021460 0.000006840 -0.000021009 0.000002909 0.000011677 -0.000006759 0.000015931 0.000004639 -0.000013399 0.000010675 0.000007288 0.000007631 -0.000000712 0.000015421 0.000006775 0.000007276 0.000013315 -0.000004740 -0.000012078 -0.000003860 0.000003939 0.000019146 -0.000012689 0.000008952 -0.000008724 0.000002373 0.000006718 0.000003284 -0.000006156 -0.000000616 0.000006081 -0.000007722 -0.000019221 -0.000002413 0.000005225 0.000009850 -0.000010802 0.000004524 -0.000008187 0.000006195 -0.000004204 0.000007415 0.000023371 0.000007661 0.000000803 -0.000005599 -0.000015470 -0.000005718 -0.000007289 0.000006060 -0.000009841 -0.000006611 0.000000553 0.000002644 -0.000003214 -0.000001019 0.000014856 -0.000003528 0.000011444 -0.000006794 0.000001362 -0.000000862 -0.000008403 0.000015791 0.000006563 -0.000003805 0.000007754 -0.000000541 0.000003726 -0.000011781 -0.000007292 0.000003985 0.000000442 0.000031365 0.000002399 -0.000011911 -0.000021624 -0.000005956 -0.000002567 -0.000013342 0.000006502 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:.2948,-1.4201,.5119;-.7028,-1.0095,-.4489;-.2644,-2.2372,1.4584;1.3416,-2.0201,-.2081;.8391,-.2036,1.1858;.3348,.1101,2.0104;1.198,.5744,.5761;-1.1788,2.097,-1.4863;-1.9404,.2241,-.3619;1.7146,1.563,-.3316;2.3055,1.0902,-.9434;-.4874,.5805,3.226;-.8472,-.147,3.7437;.9842,1.936,-.8929;-1.2476,1.1452,2.9475;-.3325,2.254,-1.9313;-.2262,1.4847,-2.5298;-2.501,1.0244,-.387;-3.3377,.7528,-.779;-2.4726,2.0609,2.18;-2.4292,3.0216,2.1777;-2.5622,1.7781,1.247;2.8268,-.5019,-1.9299;3.7015,-.7616,-2.2349;2.5167,-1.1987,-1.3237;.1997,-.2093,-3.1164;1.1593,-.3139,-3.0156;-.1664,-.7652,-2.4145; Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-BF3/ CONF96 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:.2948,-1.4201,.5119;-.7028,-1.0095,-.4489;-.2644,-2.2372,1.4584;1.3416,-2.0201,-.2081;.8391,-.2036,1.1858;.3348,.1101,2.0104;1.198,.5744,.5761;-1.1788,2.097,-1.4863;-1.9404,.2241,-.3619;1.7146,1.563,-.3316;2.3055,1.0902,-.9434;-.4874,.5805,3.226;-.8472,-.147,3.7437;.9842,1.936,-.8929;-1.2476,1.1452,2.9475;-.3325,2.254,-1.9313;-.2262,1.4847,-2.5298;-2.501,1.0244,-.387;-3.3377,.7528,-.779;-2.4726,2.0609,2.18;-2.4292,3.0216,2.1777;-2.5622,1.7781,1.247;2.8268,-.5019,-1.9299;3.7015,-.7616,-2.2349;2.5167,-1.1987,-1.3237;.1997,-.2093,-3.1164;1.1593,-.3139,-3.0156;-.1664,-.7652,-2.4145; Optimization 8h2O-BF3/ CONF96 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/CONF96/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 5 5 6 7 8 9 10 10 12 12 14 15 16 17 18 18 20 20 23 23 23 26 26 2 3 4 5 9 25 6 7 12 10 16 18 11 14 13 15 16 20 17 26 19 22 21 22 24 25 27 27 28 1.4446 1.3698 1.4051 1.4934 1.7496 1.8166 1.0162 1.0515 1.5411 1.4381 0.969 0.9774 0.9732 0.9938 0.9627 0.9871 1.7067 1.7111 0.9805 1.8426 0.963 1.8005 0.9617 0.979 0.9621 0.9743 1.9986 0.9706 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 14 16 9 9 19 15 15 21 24 24 25 4 17 17 27 23 1 1 1 1 1 1 2 4 5 5 5 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 23 23 23 25 26 26 26 27 3 4 5 4 5 5 9 25 6 7 7 11 14 14 13 15 15 14 17 17 26 19 22 22 21 22 22 25 27 27 23 27 28 28 26 110.3149 107.1645 108.6774 113.7977 108.839 107.9108 130.9848 127.1201 115.899 117.7355 114.2972 106.3095 110.5183 105.8723 113.1301 111.2826 107.2329 111.3603 104.3428 98.1406 160.1721 106.1317 109.8083 117.2488 120.2207 109.7781 106.8865 107.0703 127.7176 98.0307 155.7002 107.13 102.1153 103.7058 153.0557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 2 10 12 18 5 5 2 10 12 18 6 7 9 14 15 22 6 7 9 14 15 22 12 10 18 16 20 20 12 10 18 16 20 20 3 9 10 2 2 3 3 9 10 2 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.9438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8183 169.9804 169.9492 170.4335 169.5218 182.4283 184.4481 175.244 185.2314 183.7319 177.8747 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 13 13 8 14 16 16 9 9 19 19 24 27 24 25 17 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 17 17 18 18 18 18 23 23 23 23 26 26 2 2 2 4 4 4 5 5 5 5 5 5 18 18 25 10 10 10 10 12 12 12 12 16 16 16 16 20 20 20 20 17 17 26 26 20 20 20 20 25 25 27 27 27 27 9 9 9 25 25 25 6 7 6 7 6 7 19 22 23 11 14 11 14 13 15 13 15 8 17 8 17 21 22 21 22 26 26 27 28 15 21 15 21 4 4 26 26 23 23 79.3971 -156.2231 -39.8524 69.373 -168.3954 -47.5033 87.9419 -52.6 -32.2276 -172.7695 -156.1682 63.2899 -142.1818 -10.184 -24.112 -49.502 64.0792 168.918 -77.5008 36.1835 -83.9728 176.8559 56.6996 25.3983 -81.7563 136.6593 29.5047 -100.23 21.7509 137.6274 -100.3918 -84.0577 30.5467 -62.6701 45.9774 10.2001 140.5935 129.8572 -99.7494 -178.0591 -44.4587 167.3896 48.4507 68.8589 -38.6724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00057 0.00073 0.00121 0.00155 0.00171 0.00246 0.00295 0.00373 0.00441 0.00511 0.00590 0.00682 0.00739 0.00796 0.00868 0.01025 0.01117 0.01224 0.01311 0.01340 0.01388 0.01472 0.01603 0.01720 0.01767 0.01876 0.01974 0.02034 0.02126 0.02318 0.02371 0.02737 0.02937 0.03022 0.03045 0.03247 0.03633 0.03989 0.04450 0.04962 0.05697 0.05984 0.06467 0.06983 0.07134 0.07344 0.08116 0.08383 0.08524 0.08986 0.09620 0.10103 0.10723 0.12986 0.16303 0.19488 0.22988 0.26921 0.30786 0.31827 0.37251 0.40659 0.43161 0.44680 0.47128 0.47165 0.48055 0.48511 0.49145 0.50419 0.50611 0.51768 0.53713 0.53809 0.54093 0.54128 0.68819 Angle between quadratic step and forces= 71.00 degrees. 1 2 3 0.00084458 0.00000170 0.00000000 0.00000176 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.72998 2.58854 2.65520 2.82213 3.30622 3.43294 1.92042 1.98713 2.91234 2.71770 1.83114 1.84703 1.83907 1.87793 1.81923 1.86535 3.22528 3.23359 1.85283 3.48206 1.81987 3.40252 1.81739 1.84995 1.81813 1.84108 3.77683 1.83413 1.82786 1.92536 1.87037 1.89678 1.98614 1.89960 1.88340 2.28612 2.21866 2.02282 2.05487 1.99486 1.85545 1.92891 1.84782 1.97449 1.94225 1.87157 1.94360 1.82113 1.71288 2.79553 1.85235 1.91652 2.04638 2.09825 1.91599 1.86552 1.86873 2.22909 1.71096 2.71748 1.86977 1.78225 1.81001 2.67133 3.12316 3.13842 2.96672 2.96617 2.97463 2.95871 3.18397 3.21923 3.05858 3.23290 3.20673 3.10450 1.38574 -2.72661 -0.69556 1.21079 -2.93905 -0.82909 1.53488 -0.91804 -0.56248 -3.01540 -2.72565 1.10462 -2.48154 -0.17774 -0.42083 -0.86397 1.11839 2.94817 -1.35264 0.63152 -1.46560 3.08672 0.98960 0.44328 -1.42692 2.38516 0.51495 -1.74934 0.37962 2.40205 -1.75217 -1.46708 0.53314 -1.09380 0.80246 0.17803 2.45382 2.26644 -1.74096 -3.10772 -0.77595 2.92150 0.84562 1.20181 -0.67496 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -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 0.00017 -0.00012 0.00010 0.00003 -0.00047 -0.00042 -0.00006 0.00029 0.00005 -0.00077 0.00003 0.00006 0.00004 0.00009 -0.00001 -0.00004 -0.00085 0.00043 0.00005 -0.00092 0.00001 0.00015 0.00002 0.00003 0.00001 0.00002 0.00246 -0.00005 0.00004 -0.00001 -0.00012 0.00000 0.00007 0.00012 -0.00008 -0.00041 0.00054 0.00019 0.00016 -0.00009 -0.00015 0.00003 0.00004 0.00100 0.00037 0.00006 -0.00003 -0.00001 -0.00008 0.00031 -0.00001 0.00001 -0.00052 0.00042 -0.00044 -0.00009 -0.00001 0.00153 -0.00114 0.00017 0.00101 0.00045 0.00013 -0.00127 0.00045 0.00005 0.00075 0.00005 -0.00038 0.00026 0.00002 -0.00010 -0.00037 -0.00002 -0.00000 0.00011 0.00143 0.00143 0.00128 0.00138 0.00133 0.00148 -0.00019 -0.00052 -0.00025 -0.00058 -0.00037 -0.00070 -0.00016 -0.00097 -0.00139 -0.00018 -0.00019 -0.00063 -0.00064 0.00094 -0.00019 0.00135 0.00023 0.00070 0.00075 0.00058 0.00062 -0.00033 -0.00060 -0.00176 -0.00203 -0.00072 -0.00079 -0.00025 0.00040 0.00013 0.00037 -0.00020 0.00004 -0.00104 0.00008 0.00279 0.00301 -0.00254 -0.00345 0.00017 -0.00012 0.00010 0.00003 -0.00047 -0.00042 -0.00006 0.00029 0.00005 -0.00077 0.00003 0.00006 0.00004 0.00009 -0.00001 -0.00004 -0.00085 0.00043 0.00005 -0.00092 0.00001 0.00015 0.00002 0.00003 0.00001 0.00002 0.00246 -0.00005 0.00004 -0.00001 -0.00012 0.00000 0.00007 0.00012 -0.00008 -0.00041 0.00054 0.00019 0.00016 -0.00009 -0.00015 0.00003 0.00004 0.00100 0.00037 0.00006 -0.00003 -0.00001 -0.00008 0.00031 -0.00001 0.00001 -0.00052 0.00042 -0.00044 -0.00008 -0.00001 0.00153 -0.00114 0.00017 0.00101 0.00045 0.00013 -0.00127 0.00045 0.00005 0.00075 0.00005 -0.00038 0.00026 0.00002 -0.00010 -0.00037 -0.00002 -0.00000 0.00011 0.00143 0.00143 0.00128 0.00138 0.00133 0.00148 -0.00019 -0.00052 -0.00025 -0.00058 -0.00037 -0.00070 -0.00016 -0.00097 -0.00139 -0.00018 -0.00019 -0.00063 -0.00064 0.00094 -0.00019 0.00135 0.00023 0.00070 0.00075 0.00058 0.00062 -0.00033 -0.00060 -0.00176 -0.00203 -0.00072 -0.00079 -0.00025 0.00040 0.00013 0.00038 -0.00020 0.00004 -0.00104 0.00008 0.00279 0.00301 -0.00254 -0.00345 2.73015 2.58842 2.65530 2.82216 3.30574 3.43252 1.92036 1.98742 2.91238 2.71694 1.83117 1.84708 1.83911 1.87802 1.81922 1.86531 3.22442 3.23402 1.85288 3.48114 1.81988 3.40267 1.81741 1.84998 1.81814 1.84110 3.77929 1.83408 1.82790 1.92535 1.87026 1.89678 1.98622 1.89972 1.88332 2.28571 2.21920 2.02301 2.05503 1.99477 1.85530 1.92894 1.84786 1.97549 1.94262 1.87163 1.94357 1.82112 1.71280 2.79584 1.85233 1.91653 2.04586 2.09867 1.91555 1.86544 1.86872 2.23062 1.70982 2.71765 1.87078 1.78270 1.81013 2.67006 3.12361 3.13847 2.96747 2.96622 2.97424 2.95897 3.18400 3.21912 3.05821 3.23288 3.20672 3.10461 1.38717 -2.72517 -0.69428 1.21217 -2.93772 -0.82761 1.53469 -0.91856 -0.56273 -3.01598 -2.72602 1.10392 -2.48170 -0.17872 -0.42222 -0.86416 1.11820 2.94754 -1.35328 0.63246 -1.46579 3.08807 0.98983 0.44399 -1.42617 2.38573 0.51558 -1.74967 0.37903 2.40029 -1.75419 -1.46781 0.53235 -1.09405 0.80286 0.17816 2.45419 2.26623 -1.74091 -3.10876 -0.77587 2.92429 0.84863 1.19928 -0.67841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003570 0.000844 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.066898e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 947.5897761074 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) -0.0297618256 0.000000 1.444642 0.000000 1.369799 2.310278 0.000000 1.405073 2.293315 2.324611 0.000000 1.493407 2.387268 2.329752 2.344169 0.000000 2.142148 2.894551 2.484717 3.236249 1.016241 0.000000 2.190363 2.678055 3.289700 2.714196 1.051543 1.737211 0.000000 4.305110 3.309467 5.319067 4.993676 4.062562 4.297182 3.495797 0.000000 2.909188 1.749574 3.490102 3.979000 3.209998 3.289054 3.294235 2.313402 0.000000 3.409756 3.532045 4.643567 3.604650 2.487960 3.082177 1.438147 3.160677 3.892643 0.000000 3.530172 3.701726 4.841973 3.338199 2.890938 3.683626 1.949734 3.667204 4.372169 0.973195 0.000000 3.461365 4.009919 3.333762 4.679962 2.556795 1.541143 3.140522 4.998344 3.887343 4.297774 5.044233 0.000000 3.656406 4.282762 3.151325 4.890381 3.064260 2.113648 3.838864 5.700693 4.264797 5.108327 5.782638 0.962692 0.000000 3.703013 3.423319 4.950132 4.030851 2.986629 3.490709 2.014370 2.248706 3.430189 0.993757 1.569606 4.579167 5.402888 0.000000 3.859056 4.058930 3.824274 5.165415 3.045898 2.110410 3.454059 4.535305 3.504350 4.438660 5.269420 0.987101 1.569775 4.511686 0.000000 4.456663 3.603482 5.627258 4.903114 4.138656 4.536375 3.383817 0.968998 3.028044 2.688244 3.047797 5.424225 6.183440 1.706743 5.086182 0.000000 4.238092 3.283034 5.455293 4.486952 4.217917 4.776817 3.536023 1.539804 3.037648 2.933403 3.013601 5.832245 6.511866 2.085239 5.582026 0.980474 0.000000 3.821037 2.715499 4.364197 4.905834 3.890759 3.824368 3.848688 2.026557 0.977405 4.250194 4.839004 4.160001 4.601073 3.637819 3.564342 2.932437 3.158759 0.000000 4.425283 3.187044 4.836451 5.469147 4.713874 4.656323 4.737106 2.639675 1.551068 5.136339 5.655634 4.918687 5.240820 4.482411 4.290532 3.551474 3.644486 0.963033 0.000000 4.749556 4.412474 4.885722 6.075011 4.133230 3.422857 4.272610 3.888023 3.180867 4.907963 5.790308 2.688209 3.156239 4.626860 1.711140 4.638932 5.249735 2.768489 3.348813 0.000000 5.470310 5.111661 5.732290 6.732803 4.697652 4.018079 4.659488 3.980395 3.809787 5.059155 5.990764 3.290647 3.872380 4.717941 2.347237 4.676457 5.419922 3.251439 3.835951 0.961724 0.000000 4.350998 3.755491 4.631081 5.637686 3.936934 3.428933 4.004715 3.080027 2.321636 4.563861 5.381935 3.107245 3.588899 4.145037 2.240536 3.911494 4.450503 1.800537 2.399414 0.978953 1.558916 0.000000 3.635436 3.861240 4.903857 2.734131 3.707727 4.702174 3.176654 4.795326 5.070704 2.838201 1.944069 6.224078 6.768568 3.226990 6.565266 4.192341 3.691529 5.752838 6.395296 7.179269 7.544061 6.658213 0.000000 4.425398 4.759162 5.616660 3.355738 4.495068 5.487892 3.994233 5.705183 6.025906 3.601982 2.654376 7.012135 7.537352 4.057273 7.415325 5.045710 4.534358 6.713845 7.346029 8.097950 8.448047 7.603125 0.962114 0.000000 2.890535 3.341607 4.068595 1.816633 3.178364 4.194028 2.914076 4.954199 4.776544 3.042172 2.329808 5.735023 6.172532 3.515711 6.156887 4.517515 4.022308 5.567460 6.195079 6.913272 7.384636 6.423751 0.974259 1.557290 0.000000 3.826120 2.927473 5.025565 3.611267 4.349387 5.138499 3.904439 3.142617 3.514954 3.631938 3.293116 6.428192 6.939711 3.187722 6.379626 2.784904 1.842627 4.032969 4.347663 6.351824 6.736246 5.533229 2.897407 3.653104 3.092073 0.000000 3.796599 3.246436 5.073756 3.290385 4.214983 5.110803 3.700049 3.690197 4.115820 3.321877 2.752961 6.516855 7.052758 3.098116 6.593988 3.161542 2.321815 4.700875 5.134555 6.769338 7.139567 6.032885 1.998614 2.696824 2.342581 0.970580 0.000000 3.034025 2.052078 4.144383 2.952514 3.779981 4.538419 3.549535 3.174627 2.887747 3.646509 3.422918 5.807699 6.226427 3.306886 5.793925 3.062151 2.253666 3.572620 3.877705 5.866357 6.367770 5.061095 3.043556 3.872107 2.928577 0.967263 1.523974 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:.1955,-1.5044,-.5616;.1748,-.2824,-1.3318;-.6219,-2.442,-1.1354;1.5375,-1.9081,-.4602;-.3009,-1.2101,.8158;-1.3064,-1.2746,.9485;.1553,-.4226,1.3425;-.2109,2.7534,-.0716;-.9931,1.0191,-1.3878;.8704,.633,2.0079;1.8163,.4266,1.9095;-2.8395,-1.335,1.0942;-3.2423,-2.0321,.5665;.7307,1.4979,1.5389;-3.2589,-.4836,.8231;.5959,2.8147,.4615;1.3148,2.563,-.1559;-1.5411,1.8217,-1.2838;-1.6936,2.1586,-2.173;-3.7015,1.0773,.2792;-3.938,1.7615,.9123;-2.9911,1.4452,-.285;3.3041,-.3512,.9292;4.1403,-.6846,1.2689;2.8582,-1.0955,.4861;2.4771,1.5143,-1.1278;3.0238,1.0273,-.4905;1.8872,.8376,-1.4879; 0.6420910 0.4710211 0.3694503 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510942531734 -936.510942532 1 9.336430166474e+02 -4.115903713137e+03 1.298189739676e+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= 860000000 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 82.90% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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 9.57D-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= 2.47D+00 1.71D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.03D-02 1.40D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.15D-04 1.40D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.96D-07 4.77D-05. 66 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D-10 1.20D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.56D-13 2.58D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.54D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 495 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.405 -0.574 84.230 1.083 -0.832 76.029 103.019 -0.728 99.537 2.532 0.509 93.336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7166.200S Fri May 5 10:42:58 2023 -24.66804 -24.66096 -24.64831 -19.17178 -19.17150 -19.16511 -19.15236 -19.15201 -19.14012 -19.12851 -19.12229 -6.87963 -1.21719 -1.17553 -1.17104 -1.07410 -1.06218 -1.05448 -1.04634 -1.03387 -1.02912 -1.02061 -1.00629 -0.60941 -0.60185 -0.58559 -0.58208 -0.57110 -0.56462 -0.55168 -0.54636 -0.53586 -0.53171 -0.52023 -0.50863 -0.45903 -0.45344 -0.44690 -0.43937 -0.43344 -0.42382 -0.41351 -0.41072 -0.41007 -0.39941 -0.39680 -0.38619 -0.38344 -0.37563 -0.36285 -0.35809 -0.35163 -0.34677 -0.34209 -0.32684 -0.31443 -0.02452 -0.00594 0.01106 0.02711 0.04547 0.05184 0.05561 0.07694 0.08214 0.08936 0.10214 0.10897 0.11038 0.11675 0.13070 0.13268 0.14268 0.14592 0.14921 0.15434 0.16191 0.16634 0.17669 0.17785 0.18459 0.18714 0.19723 0.20457 0.20721 0.21326 0.21907 0.22326 0.22748 0.22904 0.23225 0.23788 0.24728 0.25118 0.25552 0.26112 0.26928 0.27254 0.27903 0.27920 0.28453 0.29151 0.29787 0.30384 0.30801 0.31443 0.32413 0.32626 0.33187 0.34301 0.35975 0.36895 0.37771 0.38293 0.39435 0.41492 0.43140 0.43313 0.45441 0.45815 0.47648 0.48289 0.48323 0.50218 0.50657 0.52163 0.53232 0.53799 0.54888 0.55366 0.56966 0.57100 0.57700 0.58165 0.59205 0.60058 0.62472 0.63177 0.63523 0.66323 0.66850 0.68349 0.69842 0.76018 0.91280 0.92538 0.93614 0.94401 0.95227 0.95585 0.96231 0.97061 0.99166 0.99449 0.99929 1.01130 1.02037 1.02452 1.03250 1.03900 1.04708 1.04976 1.05911 1.07421 1.08569 1.09026 1.11781 1.11900 1.14017 1.18486 1.22634 1.23748 1.25715 1.26137 1.26486 1.27813 1.28755 1.29568 1.30134 1.31157 1.31726 1.32205 1.33633 1.34269 1.36252 1.37000 1.37148 1.38504 1.39262 1.39716 1.40686 1.41798 1.43035 1.43452 1.46276 1.47897 1.48704 1.50320 1.51087 1.51450 1.52507 1.54274 1.55567 1.56080 1.57466 1.58239 1.59776 1.61647 1.63560 1.64179 1.67026 1.69644 1.71494 1.71976 1.74628 1.75263 1.75886 1.77324 1.80619 1.85431 1.91439 1.94624 1.97557 1.99476 2.00165 2.00959 2.02976 2.07400 2.09134 2.11566 2.14318 2.17594 2.20949 2.23883 2.26187 2.26895 2.28753 2.29922 2.31407 2.32038 2.37189 2.40428 2.42673 2.43626 2.47248 2.48024 2.50044 2.55038 2.59396 2.62997 2.64539 2.65991 2.67080 2.70783 2.72809 2.73873 2.79948 2.82916 2.85469 2.88509 3.05200 3.05837 3.08493 3.09120 3.09932 3.11417 3.12365 3.12499 3.14158 3.15440 3.15519 3.18166 3.19490 3.22498 3.23170 3.24729 3.27178 3.27894 3.29249 3.29346 3.32425 3.34044 3.35594 3.45983 3.62515 3.65989 3.67970 3.69978 3.70637 3.70988 3.72988 3.77236 3.79075 3.79926 3.80758 3.82474 3.82938 3.83285 3.85713 3.86814 3.87465 3.88838 3.89453 3.90182 3.90307 3.91977 3.92864 3.95213 3.97855 4.07160 4.23315 4.24823 4.38218 4.63013 4.66043 4.95196 4.96775 4.97610 4.98956 5.01169 5.02370 5.05360 5.07064 5.32247 5.35153 5.36412 5.37555 5.39779 5.41558 5.45075 5.56327 5.61877 5.62736 5.63275 5.64155 5.64966 5.66919 5.68442 5.83980 6.32137 6.32903 6.37004 6.39792 6.43510 6.44864 6.50591 6.64636 6.66886 14.54223 49.85198 49.86754 49.88179 49.89320 49.90368 49.92296 49.93081 49.96681 66.82979 66.83935 66.84837 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 0.954021 -0.440878 -0.317548 -0.383074 -0.943138 0.578559 0.555168 0.325797 0.300539 -0.693337 0.327906 -0.688865 0.275113 0.411787 0.432654 -0.648665 0.332711 -0.647730 0.295269 -0.664545 0.280354 0.385737 -0.665387 0.320383 0.290224 -0.555864 0.321712 0.261097 -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 0.954021 -0.440878 -0.317548 -0.383074 0.190589 0.046356 0.018902 0.009843 -0.051922 0.001546 -0.054781 0.026945 0.00000 -4.49526246e-01 3.42024942e-01 2.64738215e-03 9.14046782e+01 -5.74403865e-01 8.42300476e+01 1.08296558e+00 -8.31944654e-01 7.60292952e+01 -3.7878 -0.0009 -0.0007 0.0006 2.1284 4.2126 28.4526 41.5790 48.6363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4519 41.5730 48.6329 55.2443 68.0765 69.4765 79.4042 87.0384 103.9904 118.8085 159.1126 163.8413 173.4848 182.6337 203.6436 216.1938 227.5780 235.6710 249.8430 256.7074 282.8305 295.5061 305.6770 317.4308 347.1682 359.7800 363.3615 382.0320 412.1568 426.2939 435.2634 456.3761 496.2082 506.7198 517.2740 546.6680 554.8816 604.5733 630.6728 669.4738 685.5703 729.4086 745.8507 759.9195 774.0693 804.0024 895.8058 926.2718 942.2737 1010.2012 1103.0799 1117.7852 1263.6910 1339.9462 1623.1078 1637.2503 1649.0362 1665.6813 1692.6924 1710.9004 1728.6383 1753.0692 2272.6898 2851.2344 3266.1408 3386.2944 3522.6127 3536.6634 3601.2479 3641.0369 3674.4076 3715.7825 3750.2431 3802.6794 3869.3408 3869.8000 3883.7739 3884.6179 5.1946 6.4579 9.0540 5.3271 7.3829 8.6346 6.1233 7.2718 7.2796 6.6195 4.5913 5.3025 5.6874 5.8253 5.6395 6.2178 6.4380 1.1062 5.5177 4.7299 1.3384 4.0656 2.2872 1.7666 6.6693 1.1768 1.1033 1.0929 2.8398 1.3426 1.1307 1.0863 10.7651 4.6224 3.1409 1.3224 1.1385 1.0928 1.0636 1.0806 1.0800 1.7337 1.9136 1.1530 1.0703 1.0555 1.1051 4.2021 1.1342 7.0208 1.2775 2.3817 1.0775 1.3614 1.0795 1.0809 1.0760 1.0704 1.0760 1.0708 1.0699 1.0582 1.1213 1.0728 1.0674 1.0644 1.0614 1.0611 1.0588 1.0590 1.0636 1.0520 1.0678 1.0755 1.0691 1.0671 1.0689 1.0714 0.0025 0.0066 0.0126 0.0096 0.0202 0.0246 0.0227 0.0325 0.0464 0.0551 0.0685 0.0839 0.1009 0.1145 0.1378 0.1712 0.1965 0.0362 0.2029 0.1836 0.0631 0.2092 0.1259 0.1049 0.4736 0.0897 0.0858 0.0940 0.2842 0.1438 0.1262 0.1333 1.5617 0.6993 0.4952 0.2328 0.2065 0.2353 0.2492 0.2854 0.2991 0.5435 0.6272 0.3923 0.3778 0.4020 0.5225 2.1242 0.5933 4.2213 0.9159 1.7533 1.0138 1.4402 1.6756 1.7071 1.7239 1.7498 1.8164 1.8468 1.8837 1.9162 3.4124 5.1383 6.7085 7.1911 7.7600 7.8197 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5109425 1.552E-9 1.138E-5 0.2158941 0.2386876 -936.2722549 -936.2713107 -936.3465458 12.9577876,-7.9525505,-5.0052371,-6.312478,-5.9224534,5.1715237 C01 [X(B1F3H16O8)] -0.4011317 0.3744297 0.1340063 1.8169379 0.0000956 -0.0348326 -0.0878958 1.9489619 0.0203418 -0.0296462 -0.0527747 1.9188282 -0.8855265 0.2206334 -0.2558568 0.2267975 -0.6378449 0.1147869 -0.2508897 0.1449439 -0.8346605 -0.5401533 -0.1736548 0.1864897 -0.1248964 -0.7560517 0.2569641 0.1604354 0.2691297 -0.7571998 -0.882484 0.1671418 0.333963 0.182388 -0.6253727 -0.0974079 0.3256843 -0.0903985 -0.7151474 -0.7971646 -0.1976892 0.2938395 -0.1994101 -1.1456732 -0.0070022 0.3284104 -0.0522694 -1.2790873 0.5763163 -0.200629 -0.4701341 -0.1869139 0.3122873 0.2780699 -0.4451069 0.2827172 1.0701564 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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:.2948,-1.4201,.5119;-.7028,-1.0095,-.4489;-.2644,-2.2372,1.4584;1.3416,-2.0201,-.2081;.8391,-.2036,1.1858;.3348,.1101,2.0104;1.198,.5744,.5761;-1.1788,2.097,-1.4863;-1.9404,.2241,-.3619;1.7146,1.563,-.3316;2.3055,1.0902,-.9434;-.4874,.5805,3.226;-.8472,-.147,3.7437;.9842,1.936,-.8929;-1.2476,1.1452,2.9475;-.3325,2.254,-1.9313;-.2262,1.4847,-2.5298;-2.501,1.0244,-.387;-3.3377,.7528,-.779;-2.4726,2.0609,2.18;-2.4292,3.0216,2.1777;-2.5622,1.7781,1.247;2.8268,-.5019,-1.9299;3.7015,-.7616,-2.2349;2.5167,-1.1987,-1.3237;.1997,-.2093,-3.1164;1.1593,-.3139,-3.0156;-.1664,-.7652,-2.4145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF96 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 56 947.5897761074 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) -0.0297618256 0.000000 1.444642 0.000000 1.369799 2.310278 0.000000 1.405073 2.293315 2.324611 0.000000 1.493407 2.387268 2.329752 2.344169 0.000000 2.142148 2.894551 2.484717 3.236249 1.016241 0.000000 2.190363 2.678055 3.289700 2.714196 1.051543 1.737211 0.000000 4.305110 3.309467 5.319067 4.993676 4.062562 4.297182 3.495797 0.000000 2.909188 1.749574 3.490102 3.979000 3.209998 3.289054 3.294235 2.313402 0.000000 3.409756 3.532045 4.643567 3.604650 2.487960 3.082177 1.438147 3.160677 3.892643 0.000000 3.530172 3.701726 4.841973 3.338199 2.890938 3.683626 1.949734 3.667204 4.372169 0.973195 0.000000 3.461365 4.009919 3.333762 4.679962 2.556795 1.541143 3.140522 4.998344 3.887343 4.297774 5.044233 0.000000 3.656406 4.282762 3.151325 4.890381 3.064260 2.113648 3.838864 5.700693 4.264797 5.108327 5.782638 0.962692 0.000000 3.703013 3.423319 4.950132 4.030851 2.986629 3.490709 2.014370 2.248706 3.430189 0.993757 1.569606 4.579167 5.402888 0.000000 3.859056 4.058930 3.824274 5.165415 3.045898 2.110410 3.454059 4.535305 3.504350 4.438660 5.269420 0.987101 1.569775 4.511686 0.000000 4.456663 3.603482 5.627258 4.903114 4.138656 4.536375 3.383817 0.968998 3.028044 2.688244 3.047797 5.424225 6.183440 1.706743 5.086182 0.000000 4.238092 3.283034 5.455293 4.486952 4.217917 4.776817 3.536023 1.539804 3.037648 2.933403 3.013601 5.832245 6.511866 2.085239 5.582026 0.980474 0.000000 3.821037 2.715499 4.364197 4.905834 3.890759 3.824368 3.848688 2.026557 0.977405 4.250194 4.839004 4.160001 4.601073 3.637819 3.564342 2.932437 3.158759 0.000000 4.425283 3.187044 4.836451 5.469147 4.713874 4.656323 4.737106 2.639675 1.551068 5.136339 5.655634 4.918687 5.240820 4.482411 4.290532 3.551474 3.644486 0.963033 0.000000 4.749556 4.412474 4.885722 6.075011 4.133230 3.422857 4.272610 3.888023 3.180867 4.907963 5.790308 2.688209 3.156239 4.626860 1.711140 4.638932 5.249735 2.768489 3.348813 0.000000 5.470310 5.111661 5.732290 6.732803 4.697652 4.018079 4.659488 3.980395 3.809787 5.059155 5.990764 3.290647 3.872380 4.717941 2.347237 4.676457 5.419922 3.251439 3.835951 0.961724 0.000000 4.350998 3.755491 4.631081 5.637686 3.936934 3.428933 4.004715 3.080027 2.321636 4.563861 5.381935 3.107245 3.588899 4.145037 2.240536 3.911494 4.450503 1.800537 2.399414 0.978953 1.558916 0.000000 3.635436 3.861240 4.903857 2.734131 3.707727 4.702174 3.176654 4.795326 5.070704 2.838201 1.944069 6.224078 6.768568 3.226990 6.565266 4.192341 3.691529 5.752838 6.395296 7.179269 7.544061 6.658213 0.000000 4.425398 4.759162 5.616660 3.355738 4.495068 5.487892 3.994233 5.705183 6.025906 3.601982 2.654376 7.012135 7.537352 4.057273 7.415325 5.045710 4.534358 6.713845 7.346029 8.097950 8.448047 7.603125 0.962114 0.000000 2.890535 3.341607 4.068595 1.816633 3.178364 4.194028 2.914076 4.954199 4.776544 3.042172 2.329808 5.735023 6.172532 3.515711 6.156887 4.517515 4.022308 5.567460 6.195079 6.913272 7.384636 6.423751 0.974259 1.557290 0.000000 3.826120 2.927473 5.025565 3.611267 4.349387 5.138499 3.904439 3.142617 3.514954 3.631938 3.293116 6.428192 6.939711 3.187722 6.379626 2.784904 1.842627 4.032969 4.347663 6.351824 6.736246 5.533229 2.897407 3.653104 3.092073 0.000000 3.796599 3.246436 5.073756 3.290385 4.214983 5.110803 3.700049 3.690197 4.115820 3.321877 2.752961 6.516855 7.052758 3.098116 6.593988 3.161542 2.321815 4.700875 5.134555 6.769338 7.139567 6.032885 1.998614 2.696824 2.342581 0.970580 0.000000 3.034025 2.052078 4.144383 2.952514 3.779981 4.538419 3.549535 3.174627 2.887747 3.646509 3.422918 5.807699 6.226427 3.306886 5.793925 3.062151 2.253666 3.572620 3.877705 5.866357 6.367770 5.061095 3.043556 3.872107 2.928577 0.967263 1.523974 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:.1955,-1.5044,-.5616;.1748,-.2824,-1.3318;-.6219,-2.442,-1.1354;1.5375,-1.9081,-.4602;-.3009,-1.2101,.8158;-1.3064,-1.2746,.9485;.1553,-.4226,1.3425;-.2109,2.7534,-.0716;-.9931,1.0191,-1.3878;.8704,.633,2.0079;1.8163,.4266,1.9095;-2.8395,-1.335,1.0942;-3.2423,-2.0321,.5665;.7307,1.4979,1.5389;-3.2589,-.4836,.8231;.5959,2.8147,.4615;1.3148,2.563,-.1559;-1.5411,1.8217,-1.2838;-1.6936,2.1586,-2.173;-3.7015,1.0773,.2792;-3.938,1.7615,.9123;-2.9911,1.4452,-.285;3.3041,-.3512,.9292;4.1403,-.6846,1.2689;2.8582,-1.0955,.4861;2.4771,1.5143,-1.1278;3.0238,1.0273,-.4905;1.8872,.8376,-1.4879; 0.6420910 0.4710211 0.3694503 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510942531776 -936.510942532 1 9.336430124976e+02 -4.115903712089e+03 1.298189742778e+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. PT72S Fri May 5 10:43:07 2023 -24.66804 -24.66096 -24.64831 -19.17178 -19.17150 -19.16511 -19.15236 -19.15201 -19.14012 -19.12851 -19.12229 -6.87963 -1.21719 -1.17553 -1.17104 -1.07410 -1.06218 -1.05448 -1.04634 -1.03387 -1.02912 -1.02061 -1.00629 -0.60941 -0.60185 -0.58559 -0.58208 -0.57110 -0.56462 -0.55168 -0.54636 -0.53586 -0.53171 -0.52023 -0.50863 -0.45903 -0.45344 -0.44690 -0.43937 -0.43344 -0.42382 -0.41351 -0.41072 -0.41007 -0.39941 -0.39680 -0.38619 -0.38344 -0.37563 -0.36285 -0.35809 -0.35163 -0.34677 -0.34209 -0.32684 -0.31443 -0.02452 -0.00594 0.01106 0.02711 0.04547 0.05184 0.05561 0.07694 0.08214 0.08936 0.10214 0.10897 0.11038 0.11675 0.13070 0.13268 0.14268 0.14592 0.14921 0.15434 0.16191 0.16634 0.17669 0.17785 0.18459 0.18714 0.19723 0.20457 0.20721 0.21326 0.21907 0.22326 0.22748 0.22904 0.23225 0.23788 0.24728 0.25118 0.25552 0.26112 0.26928 0.27254 0.27903 0.27920 0.28453 0.29151 0.29787 0.30384 0.30801 0.31443 0.32413 0.32626 0.33187 0.34301 0.35975 0.36895 0.37771 0.38293 0.39435 0.41492 0.43140 0.43313 0.45441 0.45815 0.47648 0.48289 0.48323 0.50218 0.50657 0.52163 0.53232 0.53799 0.54888 0.55366 0.56966 0.57100 0.57700 0.58165 0.59205 0.60058 0.62472 0.63177 0.63523 0.66323 0.66850 0.68349 0.69842 0.76018 0.91280 0.92538 0.93614 0.94401 0.95227 0.95585 0.96231 0.97061 0.99166 0.99449 0.99929 1.01130 1.02037 1.02452 1.03250 1.03900 1.04708 1.04976 1.05911 1.07421 1.08569 1.09026 1.11781 1.11900 1.14017 1.18486 1.22634 1.23748 1.25715 1.26137 1.26486 1.27813 1.28755 1.29568 1.30134 1.31157 1.31726 1.32205 1.33633 1.34269 1.36252 1.37000 1.37148 1.38504 1.39262 1.39716 1.40686 1.41798 1.43035 1.43452 1.46276 1.47897 1.48704 1.50320 1.51087 1.51450 1.52507 1.54274 1.55567 1.56080 1.57466 1.58239 1.59776 1.61647 1.63560 1.64179 1.67026 1.69644 1.71494 1.71976 1.74628 1.75263 1.75886 1.77324 1.80619 1.85431 1.91439 1.94624 1.97557 1.99476 2.00165 2.00959 2.02976 2.07400 2.09134 2.11566 2.14318 2.17594 2.20949 2.23883 2.26187 2.26895 2.28753 2.29922 2.31407 2.32038 2.37189 2.40428 2.42673 2.43626 2.47248 2.48024 2.50044 2.55038 2.59396 2.62997 2.64539 2.65991 2.67080 2.70783 2.72809 2.73873 2.79948 2.82916 2.85469 2.88509 3.05200 3.05837 3.08493 3.09120 3.09932 3.11417 3.12365 3.12499 3.14158 3.15440 3.15519 3.18166 3.19490 3.22498 3.23170 3.24729 3.27178 3.27894 3.29249 3.29346 3.32425 3.34044 3.35594 3.45983 3.62515 3.65989 3.67970 3.69978 3.70637 3.70988 3.72988 3.77236 3.79075 3.79926 3.80758 3.82474 3.82938 3.83285 3.85713 3.86814 3.87465 3.88838 3.89453 3.90182 3.90307 3.91977 3.92864 3.95213 3.97855 4.07160 4.23315 4.24823 4.38218 4.63013 4.66043 4.95196 4.96775 4.97610 4.98956 5.01169 5.02370 5.05360 5.07064 5.32247 5.35153 5.36412 5.37555 5.39779 5.41558 5.45075 5.56327 5.61877 5.62736 5.63275 5.64155 5.64966 5.66919 5.68442 5.83980 6.32137 6.32903 6.37004 6.39792 6.43510 6.44864 6.50591 6.64636 6.66886 14.54223 49.85198 49.86754 49.88179 49.89320 49.90368 49.92296 49.93081 49.96681 66.82979 66.83935 66.84837 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 0.954021 -0.440878 -0.317548 -0.383074 -0.943138 0.578559 0.555168 0.325797 0.300539 -0.693337 0.327906 -0.688865 0.275113 0.411787 0.432654 -0.648665 0.332711 -0.647730 0.295269 -0.664545 0.280354 0.385737 -0.665387 0.320383 0.290224 -0.555864 0.321712 0.261097 -0.00000 -1.1426 0.8693 0.0067 1.4357 -56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724 15.1259 -10.2906 -4.8352 -11.2759 7.8910 -6.8724 43.4910 -12.6500 -30.6433 -39.1543 -19.6438 37.5148 -6.5704 12.4412 -3.2293 -2.3799 -1581.2949 -1301.8187 -597.2299 -109.4704 88.8452 -64.7745 -56.2958 47.5363 -28.8111 -422.1760 -386.5682 -294.1626 33.7578 16.0111 -68.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5109425 RMSD=1.615e-09 Dipole=-0.4011318,0.3744293,0.1340064 Quadrupole=12.9577884,-7.9525523,-5.0052361,-6.312479,-5.9224517,5.1715244 PG=C01 [X(B1F3H16O8)] 0 0.2948013951 -1.4201120855 0.5118868448 0 -0.7028304318 -1.0094628261 -0.4488875623 0 -0.2644471135 -2.2372257952 1.4584143606 0 1.3416373046 -2.0201319199 -0.2080725013 0 0.8390923079 -0.2036055309 1.1857739523 0 0.3348359974 0.1101043293 2.0104302001 0 1.1979548922 0.574350974 0.5760655937 0 -1.1787921378 2.096950305 -1.4863028753 0 -1.9404435198 0.2241326128 -0.3619052477 0 1.714561912 1.5630463763 -0.3316049985 0 2.305461687 1.0901540057 -0.9434208377 0 -0.487447605 0.5805406093 3.2260204755 0 -0.8472432524 -0.1470422466 3.7436564944 0 0.9842307685 1.9360036443 -0.8929177998 0 -1.2476487673 1.1452357674 2.9474868463 0 -0.3324541398 2.2540416461 -1.9312641024 0 -0.2262459375 1.4847412838 -2.5297834189 0 -2.5009999011 1.024423589 -0.3870368855 0 -3.337707924 0.7528443291 -0.7789521674 0 -2.4725962951 2.060881802 2.1799608279 0 -2.4292249426 3.0216244078 2.1777034537 0 -2.5621746441 1.7780797993 1.2470361229 0 2.8267759187 -0.5018579549 -1.9298965024 0 3.7015422634 -0.7615673366 -2.2348535529 0 2.5166737659 -1.1986816231 -1.3237170072 0 0.1996645852 -0.2093115095 -3.1163500477 0 1.1593189269 -0.3138793097 -3.0155798446 0 -0.1663944199 -0.7651779676 -2.4144879168 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:.2948,-1.4201,.5119;-.7028,-1.0095,-.4489;-.2644,-2.2372,1.4584;1.3416,-2.0201,-.2081;.8391,-.2036,1.1858;.3348,.1101,2.0104;1.198,.5744,.5761;-1.1788,2.097,-1.4863;-1.9404,.2241,-.3619;1.7146,1.563,-.3316;2.3055,1.0902,-.9434;-.4874,.5805,3.226;-.8472,-.147,3.7437;.9842,1.936,-.8929;-1.2476,1.1452,2.9475;-.3325,2.254,-1.9313;-.2262,1.4847,-2.5298;-2.501,1.0244,-.387;-3.3377,.7528,-.779;-2.4726,2.0609,2.18;-2.4292,3.0216,2.1777;-2.5622,1.7781,1.247;2.8268,-.5019,-1.9299;3.7015,-.7616,-2.2349;2.5167,-1.1987,-1.3237;.1997,-.2093,-3.1164;1.1593,-.3139,-3.0156;-.1664,-.7652,-2.4145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF96 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 56 947.5897761074 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) -0.0297618256 0.000000 1.444642 0.000000 1.369799 2.310278 0.000000 1.405073 2.293315 2.324611 0.000000 1.493407 2.387268 2.329752 2.344169 0.000000 2.142148 2.894551 2.484717 3.236249 1.016241 0.000000 2.190363 2.678055 3.289700 2.714196 1.051543 1.737211 0.000000 4.305110 3.309467 5.319067 4.993676 4.062562 4.297182 3.495797 0.000000 2.909188 1.749574 3.490102 3.979000 3.209998 3.289054 3.294235 2.313402 0.000000 3.409756 3.532045 4.643567 3.604650 2.487960 3.082177 1.438147 3.160677 3.892643 0.000000 3.530172 3.701726 4.841973 3.338199 2.890938 3.683626 1.949734 3.667204 4.372169 0.973195 0.000000 3.461365 4.009919 3.333762 4.679962 2.556795 1.541143 3.140522 4.998344 3.887343 4.297774 5.044233 0.000000 3.656406 4.282762 3.151325 4.890381 3.064260 2.113648 3.838864 5.700693 4.264797 5.108327 5.782638 0.962692 0.000000 3.703013 3.423319 4.950132 4.030851 2.986629 3.490709 2.014370 2.248706 3.430189 0.993757 1.569606 4.579167 5.402888 0.000000 3.859056 4.058930 3.824274 5.165415 3.045898 2.110410 3.454059 4.535305 3.504350 4.438660 5.269420 0.987101 1.569775 4.511686 0.000000 4.456663 3.603482 5.627258 4.903114 4.138656 4.536375 3.383817 0.968998 3.028044 2.688244 3.047797 5.424225 6.183440 1.706743 5.086182 0.000000 4.238092 3.283034 5.455293 4.486952 4.217917 4.776817 3.536023 1.539804 3.037648 2.933403 3.013601 5.832245 6.511866 2.085239 5.582026 0.980474 0.000000 3.821037 2.715499 4.364197 4.905834 3.890759 3.824368 3.848688 2.026557 0.977405 4.250194 4.839004 4.160001 4.601073 3.637819 3.564342 2.932437 3.158759 0.000000 4.425283 3.187044 4.836451 5.469147 4.713874 4.656323 4.737106 2.639675 1.551068 5.136339 5.655634 4.918687 5.240820 4.482411 4.290532 3.551474 3.644486 0.963033 0.000000 4.749556 4.412474 4.885722 6.075011 4.133230 3.422857 4.272610 3.888023 3.180867 4.907963 5.790308 2.688209 3.156239 4.626860 1.711140 4.638932 5.249735 2.768489 3.348813 0.000000 5.470310 5.111661 5.732290 6.732803 4.697652 4.018079 4.659488 3.980395 3.809787 5.059155 5.990764 3.290647 3.872380 4.717941 2.347237 4.676457 5.419922 3.251439 3.835951 0.961724 0.000000 4.350998 3.755491 4.631081 5.637686 3.936934 3.428933 4.004715 3.080027 2.321636 4.563861 5.381935 3.107245 3.588899 4.145037 2.240536 3.911494 4.450503 1.800537 2.399414 0.978953 1.558916 0.000000 3.635436 3.861240 4.903857 2.734131 3.707727 4.702174 3.176654 4.795326 5.070704 2.838201 1.944069 6.224078 6.768568 3.226990 6.565266 4.192341 3.691529 5.752838 6.395296 7.179269 7.544061 6.658213 0.000000 4.425398 4.759162 5.616660 3.355738 4.495068 5.487892 3.994233 5.705183 6.025906 3.601982 2.654376 7.012135 7.537352 4.057273 7.415325 5.045710 4.534358 6.713845 7.346029 8.097950 8.448047 7.603125 0.962114 0.000000 2.890535 3.341607 4.068595 1.816633 3.178364 4.194028 2.914076 4.954199 4.776544 3.042172 2.329808 5.735023 6.172532 3.515711 6.156887 4.517515 4.022308 5.567460 6.195079 6.913272 7.384636 6.423751 0.974259 1.557290 0.000000 3.826120 2.927473 5.025565 3.611267 4.349387 5.138499 3.904439 3.142617 3.514954 3.631938 3.293116 6.428192 6.939711 3.187722 6.379626 2.784904 1.842627 4.032969 4.347663 6.351824 6.736246 5.533229 2.897407 3.653104 3.092073 0.000000 3.796599 3.246436 5.073756 3.290385 4.214983 5.110803 3.700049 3.690197 4.115820 3.321877 2.752961 6.516855 7.052758 3.098116 6.593988 3.161542 2.321815 4.700875 5.134555 6.769338 7.139567 6.032885 1.998614 2.696824 2.342581 0.970580 0.000000 3.034025 2.052078 4.144383 2.952514 3.779981 4.538419 3.549535 3.174627 2.887747 3.646509 3.422918 5.807699 6.226427 3.306886 5.793925 3.062151 2.253666 3.572620 3.877705 5.866357 6.367770 5.061095 3.043556 3.872107 2.928577 0.967263 1.523974 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:.1955,-1.5044,-.5616;.1748,-.2824,-1.3318;-.6219,-2.442,-1.1354;1.5375,-1.9081,-.4602;-.3009,-1.2101,.8158;-1.3064,-1.2746,.9485;.1553,-.4226,1.3425;-.2109,2.7534,-.0716;-.9931,1.0191,-1.3878;.8704,.633,2.0079;1.8163,.4266,1.9095;-2.8395,-1.335,1.0942;-3.2423,-2.0321,.5665;.7307,1.4979,1.5389;-3.2589,-.4836,.8231;.5959,2.8147,.4615;1.3148,2.563,-.1559;-1.5411,1.8217,-1.2838;-1.6936,2.1586,-2.173;-3.7015,1.0773,.2792;-3.938,1.7615,.9123;-2.9911,1.4452,-.285;3.3041,-.3512,.9292;4.1403,-.6846,1.2689;2.8582,-1.0955,.4861;2.4771,1.5143,-1.1278;3.0238,1.0273,-.4905;1.8872,.8376,-1.4879; 0.6420910 0.4710211 0.3694503 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.510942531776 -936.510942532 1 9.336430124976e+02 -4.115903712089e+03 1.298189742778e+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 7.1360 173.75 0.0182 0.000 56 57 0.69341 -936.248700690 2 Singlet-A 7.4600 166.20 0.0332 0.000 55 57 0.65998 55 58 0.12745 56 58 0.17975 3 Singlet-A 7.7278 160.44 0.0018 0.000 55 57 -0.19369 56 58 0.66089 4 Singlet-A 7.8539 157.86 0.0344 0.000 52 57 0.20157 53 57 0.57791 53 58 -0.18385 54 57 0.23958 5 Singlet-A 7.8935 157.07 0.0226 0.000 52 57 -0.15282 53 57 -0.19530 54 57 0.62048 6 Singlet-A 8.0250 154.50 0.0191 0.000 52 57 -0.26614 55 58 0.61450 7 Singlet-A 8.0566 153.89 0.0348 0.000 52 57 0.52578 52 59 0.11050 53 57 -0.22364 54 58 0.13622 55 58 0.28640 8 Singlet-A 8.1683 151.79 0.0806 0.000 50 57 0.64379 50 58 -0.14390 50 59 -0.14577 51 57 -0.12014 9 Singlet-A 8.1765 151.63 0.0437 0.000 50 57 0.10431 51 57 0.47836 51 58 0.42535 52 57 0.11903 54 58 -0.15869 10 Singlet-A 8.2563 150.17 0.0065 0.000 56 59 0.67784 56 60 0.10539 11 Singlet-A 8.4473 146.77 0.0050 0.000 51 57 0.16919 51 58 0.10734 54 58 0.64331 12 Singlet-A 8.5992 144.18 0.0041 0.000 55 59 0.66462 13 Singlet-A 8.6421 143.47 0.0097 0.000 49 57 0.30016 51 57 -0.15550 51 58 0.12086 52 57 -0.10200 52 58 -0.24094 52 59 0.13881 53 57 0.14573 53 58 0.36952 53 59 -0.21595 54 59 -0.18651 14 Singlet-A 8.7059 142.41 0.0023 0.000 51 57 -0.14296 51 58 0.15459 53 58 -0.10624 55 59 -0.10120 56 60 0.62485 15 Singlet-A 8.7265 142.08 0.0076 0.000 49 57 0.12101 51 57 -0.36284 51 58 0.39637 53 57 -0.10628 53 58 -0.26784 53 59 0.11120 56 60 -0.25378 16 Singlet-A 8.7719 141.34 0.0111 0.000 49 57 0.34981 51 57 0.17601 51 58 -0.21025 52 57 -0.15594 52 58 -0.24947 52 59 0.13616 53 57 -0.12742 53 58 -0.33974 53 60 0.14743 17 Singlet-A 8.8469 140.14 0.0113 0.000 49 57 0.50461 52 57 0.16015 52 58 0.30118 52 59 -0.19908 53 58 0.10513 53 60 -0.14499 54 59 0.14869 18 Singlet-A 8.8691 139.79 0.0082 0.000 52 58 0.38790 52 59 0.10469 52 60 -0.10358 53 58 -0.22683 53 59 -0.37678 54 59 -0.31822 19 Singlet-A 8.9758 138.13 0.0053 0.000 47 57 0.10569 48 57 0.49151 50 57 0.10004 50 58 0.16278 53 59 -0.20629 54 59 0.21595 55 60 0.24282 56 61 -0.10234 20 Singlet-A 8.9988 137.78 0.0098 0.000 48 57 0.27768 50 58 0.11333 52 58 0.15847 52 59 0.12973 53 59 0.41912 54 59 -0.37347 PT5230.300S Fri May 5 10:54:02 2023 -24.66804 -24.66096 -24.64831 -19.17178 -19.17150 -19.16511 -19.15236 -19.15201 -19.14012 -19.12851 -19.12229 -6.87963 -1.21719 -1.17553 -1.17104 -1.07410 -1.06218 -1.05448 -1.04634 -1.03387 -1.02912 -1.02061 -1.00629 -0.60941 -0.60185 -0.58559 -0.58208 -0.57110 -0.56462 -0.55168 -0.54636 -0.53586 -0.53171 -0.52023 -0.50863 -0.45903 -0.45344 -0.44690 -0.43937 -0.43344 -0.42382 -0.41351 -0.41072 -0.41007 -0.39941 -0.39680 -0.38619 -0.38344 -0.37563 -0.36285 -0.35809 -0.35163 -0.34677 -0.34209 -0.32684 -0.31443 -0.02452 -0.00594 0.01106 0.02711 0.04547 0.05184 0.05561 0.07694 0.08214 0.08936 0.10214 0.10897 0.11038 0.11675 0.13070 0.13268 0.14268 0.14592 0.14921 0.15434 0.16191 0.16634 0.17669 0.17785 0.18459 0.18714 0.19723 0.20457 0.20721 0.21326 0.21907 0.22326 0.22748 0.22904 0.23225 0.23788 0.24728 0.25118 0.25552 0.26112 0.26928 0.27254 0.27903 0.27920 0.28453 0.29151 0.29787 0.30384 0.30801 0.31443 0.32413 0.32626 0.33187 0.34301 0.35975 0.36895 0.37771 0.38293 0.39435 0.41492 0.43140 0.43313 0.45441 0.45815 0.47648 0.48289 0.48323 0.50218 0.50657 0.52163 0.53232 0.53799 0.54888 0.55366 0.56966 0.57100 0.57700 0.58165 0.59205 0.60058 0.62472 0.63177 0.63523 0.66323 0.66850 0.68349 0.69842 0.76018 0.91280 0.92538 0.93614 0.94401 0.95227 0.95585 0.96231 0.97061 0.99166 0.99449 0.99929 1.01130 1.02037 1.02452 1.03250 1.03900 1.04708 1.04976 1.05911 1.07421 1.08569 1.09026 1.11781 1.11900 1.14017 1.18486 1.22634 1.23748 1.25715 1.26137 1.26486 1.27813 1.28755 1.29568 1.30134 1.31157 1.31726 1.32205 1.33633 1.34269 1.36252 1.37000 1.37148 1.38504 1.39262 1.39716 1.40686 1.41798 1.43035 1.43452 1.46276 1.47897 1.48704 1.50320 1.51087 1.51450 1.52507 1.54274 1.55567 1.56080 1.57466 1.58239 1.59776 1.61647 1.63560 1.64179 1.67026 1.69644 1.71494 1.71976 1.74628 1.75263 1.75886 1.77324 1.80619 1.85431 1.91439 1.94624 1.97557 1.99476 2.00165 2.00959 2.02976 2.07400 2.09134 2.11566 2.14318 2.17594 2.20949 2.23883 2.26187 2.26895 2.28753 2.29922 2.31407 2.32038 2.37189 2.40428 2.42673 2.43626 2.47248 2.48024 2.50044 2.55038 2.59396 2.62997 2.64539 2.65991 2.67080 2.70783 2.72809 2.73873 2.79948 2.82916 2.85469 2.88509 3.05200 3.05837 3.08493 3.09120 3.09932 3.11417 3.12365 3.12499 3.14158 3.15440 3.15519 3.18166 3.19490 3.22498 3.23170 3.24729 3.27178 3.27894 3.29249 3.29346 3.32425 3.34044 3.35594 3.45983 3.62515 3.65989 3.67970 3.69978 3.70637 3.70988 3.72988 3.77236 3.79075 3.79926 3.80758 3.82474 3.82938 3.83285 3.85713 3.86814 3.87465 3.88838 3.89453 3.90182 3.90307 3.91977 3.92864 3.95213 3.97855 4.07160 4.23315 4.24823 4.38218 4.63013 4.66043 4.95196 4.96775 4.97610 4.98956 5.01169 5.02370 5.05360 5.07064 5.32247 5.35153 5.36412 5.37555 5.39779 5.41558 5.45075 5.56327 5.61877 5.62736 5.63275 5.64155 5.64966 5.66919 5.68442 5.83980 6.32137 6.32903 6.37004 6.39792 6.43510 6.44864 6.50591 6.64636 6.66886 14.54223 49.85198 49.86754 49.88179 49.89320 49.90368 49.92296 49.93081 49.96681 66.82979 66.83935 66.84837 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 0.954021 -0.440878 -0.317548 -0.383074 -0.943138 0.578559 0.555168 0.325797 0.300539 -0.693337 0.327906 -0.688865 0.275113 0.411787 0.432654 -0.648665 0.332711 -0.647730 0.295269 -0.664545 0.280354 0.385737 -0.665387 0.320383 0.290224 -0.555864 0.321712 0.261097 -0.00000 -1.1426 0.8693 0.0067 1.4357 -56.8823 -82.2988 -76.8434 -11.2759 7.8910 -6.8724 15.1259 -10.2906 -4.8352 -11.2759 7.8910 -6.8724 43.4910 -12.6500 -30.6433 -39.1543 -19.6438 37.5148 -6.5704 12.4412 -3.2293 -2.3799 -1581.2949 -1301.8187 -597.2299 -109.4704 88.8452 -64.7745 -56.2958 47.5363 -28.8111 -422.1760 -386.5682 -294.1626 33.7578 16.0111 -68.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5109425 RMSD=1.615e-09 PG=C01[X(B1F3H16O8)] 0 0.2948013951 -1.4201120855 0.5118868448 0 -0.7028304318 -1.0094628261 -0.4488875623 0 -0.2644471135 -2.2372257952 1.4584143606 0 1.3416373046 -2.0201319199 -0.2080725013 0 0.8390923079 -0.2036055309 1.1857739523 0 0.3348359974 0.1101043293 2.0104302001 0 1.1979548922 0.574350974 0.5760655937 0 -1.1787921378 2.096950305 -1.4863028753 0 -1.9404435198 0.2241326128 -0.3619052477 0 1.714561912 1.5630463763 -0.3316049985 0 2.305461687 1.0901540057 -0.9434208377 0 -0.487447605 0.5805406093 3.2260204755 0 -0.8472432524 -0.1470422466 3.7436564944 0 0.9842307685 1.9360036443 -0.8929177998 0 -1.2476487673 1.1452357674 2.9474868463 0 -0.3324541398 2.2540416461 -1.9312641024 0 -0.2262459375 1.4847412838 -2.5297834189 0 -2.5009999011 1.024423589 -0.3870368855 0 -3.337707924 0.7528443291 -0.7789521674 0 -2.4725962951 2.060881802 2.1799608279 0 -2.4292249426 3.0216244078 2.1777034537 0 -2.5621746441 1.7780797993 1.2470361229 0 2.8267759187 -0.5018579549 -1.9298965024 0 3.7015422634 -0.7615673366 -2.2348535529 0 2.5166737659 -1.1986816231 -1.3237170072 0 0.1996645852 -0.2093115095 -3.1163500477 0 1.1593189269 -0.3138793097 -3.0155798446 0 -0.1663944199 -0.7651779676 -2.4144879168 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:.2948,-1.4201,.5119;-.7028,-1.0095,-.4489;-.2644,-2.2372,1.4584;1.3416,-2.0201,-.2081;.8391,-.2036,1.1858;.3348,.1101,2.0104;1.198,.5744,.5761;-1.1788,2.097,-1.4863;-1.9404,.2241,-.3619;1.7146,1.563,-.3316;2.3055,1.0902,-.9434;-.4874,.5805,3.226;-.8472,-.147,3.7437;.9842,1.936,-.8929;-1.2476,1.1452,2.9475;-.3325,2.254,-1.9313;-.2262,1.4847,-2.5298;-2.501,1.0244,-.387;-3.3377,.7528,-.779;-2.4726,2.0609,2.18;-2.4292,3.0216,2.1777;-2.5622,1.7781,1.247;2.8268,-.5019,-1.9299;3.7015,-.7616,-2.2349;2.5167,-1.1987,-1.3237;.1997,-.2093,-3.1164;1.1593,-.3139,-3.0156;-.1664,-.7652,-2.4145; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF96 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 56 947.5897761074 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) -0.0297618256 0.000000 1.444642 0.000000 1.369799 2.310278 0.000000 1.405073 2.293315 2.324611 0.000000 1.493407 2.387268 2.329752 2.344169 0.000000 2.142148 2.894551 2.484717 3.236249 1.016241 0.000000 2.190363 2.678055 3.289700 2.714196 1.051543 1.737211 0.000000 4.305110 3.309467 5.319067 4.993676 4.062562 4.297182 3.495797 0.000000 2.909188 1.749574 3.490102 3.979000 3.209998 3.289054 3.294235 2.313402 0.000000 3.409756 3.532045 4.643567 3.604650 2.487960 3.082177 1.438147 3.160677 3.892643 0.000000 3.530172 3.701726 4.841973 3.338199 2.890938 3.683626 1.949734 3.667204 4.372169 0.973195 0.000000 3.461365 4.009919 3.333762 4.679962 2.556795 1.541143 3.140522 4.998344 3.887343 4.297774 5.044233 0.000000 3.656406 4.282762 3.151325 4.890381 3.064260 2.113648 3.838864 5.700693 4.264797 5.108327 5.782638 0.962692 0.000000 3.703013 3.423319 4.950132 4.030851 2.986629 3.490709 2.014370 2.248706 3.430189 0.993757 1.569606 4.579167 5.402888 0.000000 3.859056 4.058930 3.824274 5.165415 3.045898 2.110410 3.454059 4.535305 3.504350 4.438660 5.269420 0.987101 1.569775 4.511686 0.000000 4.456663 3.603482 5.627258 4.903114 4.138656 4.536375 3.383817 0.968998 3.028044 2.688244 3.047797 5.424225 6.183440 1.706743 5.086182 0.000000 4.238092 3.283034 5.455293 4.486952 4.217917 4.776817 3.536023 1.539804 3.037648 2.933403 3.013601 5.832245 6.511866 2.085239 5.582026 0.980474 0.000000 3.821037 2.715499 4.364197 4.905834 3.890759 3.824368 3.848688 2.026557 0.977405 4.250194 4.839004 4.160001 4.601073 3.637819 3.564342 2.932437 3.158759 0.000000 4.425283 3.187044 4.836451 5.469147 4.713874 4.656323 4.737106 2.639675 1.551068 5.136339 5.655634 4.918687 5.240820 4.482411 4.290532 3.551474 3.644486 0.963033 0.000000 4.749556 4.412474 4.885722 6.075011 4.133230 3.422857 4.272610 3.888023 3.180867 4.907963 5.790308 2.688209 3.156239 4.626860 1.711140 4.638932 5.249735 2.768489 3.348813 0.000000 5.470310 5.111661 5.732290 6.732803 4.697652 4.018079 4.659488 3.980395 3.809787 5.059155 5.990764 3.290647 3.872380 4.717941 2.347237 4.676457 5.419922 3.251439 3.835951 0.961724 0.000000 4.350998 3.755491 4.631081 5.637686 3.936934 3.428933 4.004715 3.080027 2.321636 4.563861 5.381935 3.107245 3.588899 4.145037 2.240536 3.911494 4.450503 1.800537 2.399414 0.978953 1.558916 0.000000 3.635436 3.861240 4.903857 2.734131 3.707727 4.702174 3.176654 4.795326 5.070704 2.838201 1.944069 6.224078 6.768568 3.226990 6.565266 4.192341 3.691529 5.752838 6.395296 7.179269 7.544061 6.658213 0.000000 4.425398 4.759162 5.616660 3.355738 4.495068 5.487892 3.994233 5.705183 6.025906 3.601982 2.654376 7.012135 7.537352 4.057273 7.415325 5.045710 4.534358 6.713845 7.346029 8.097950 8.448047 7.603125 0.962114 0.000000 2.890535 3.341607 4.068595 1.816633 3.178364 4.194028 2.914076 4.954199 4.776544 3.042172 2.329808 5.735023 6.172532 3.515711 6.156887 4.517515 4.022308 5.567460 6.195079 6.913272 7.384636 6.423751 0.974259 1.557290 0.000000 3.826120 2.927473 5.025565 3.611267 4.349387 5.138499 3.904439 3.142617 3.514954 3.631938 3.293116 6.428192 6.939711 3.187722 6.379626 2.784904 1.842627 4.032969 4.347663 6.351824 6.736246 5.533229 2.897407 3.653104 3.092073 0.000000 3.796599 3.246436 5.073756 3.290385 4.214983 5.110803 3.700049 3.690197 4.115820 3.321877 2.752961 6.516855 7.052758 3.098116 6.593988 3.161542 2.321815 4.700875 5.134555 6.769338 7.139567 6.032885 1.998614 2.696824 2.342581 0.970580 0.000000 3.034025 2.052078 4.144383 2.952514 3.779981 4.538419 3.549535 3.174627 2.887747 3.646509 3.422918 5.807699 6.226427 3.306886 5.793925 3.062151 2.253666 3.572620 3.877705 5.866357 6.367770 5.061095 3.043556 3.872107 2.928577 0.967263 1.523974 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:.1955,-1.5044,-.5616;.1748,-.2824,-1.3318;-.6219,-2.442,-1.1354;1.5375,-1.9081,-.4602;-.3009,-1.2101,.8158;-1.3064,-1.2746,.9485;.1553,-.4226,1.3425;-.2109,2.7534,-.0716;-.9931,1.0191,-1.3878;.8704,.633,2.0079;1.8163,.4266,1.9095;-2.8395,-1.335,1.0942;-3.2423,-2.0321,.5665;.7307,1.4979,1.5389;-3.2589,-.4836,.8231;.5959,2.8147,.4615;1.3148,2.563,-.1559;-1.5411,1.8217,-1.2838;-1.6936,2.1586,-2.173;-3.7015,1.0773,.2792;-3.938,1.7615,.9123;-2.9911,1.4452,-.285;3.3041,-.3512,.9292;4.1403,-.6846,1.2689;2.8582,-1.0955,.4861;2.4771,1.5143,-1.1278;3.0238,1.0273,-.4905;1.8872,.8376,-1.4879; 0.6420910 0.4710211 0.3694503 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= 3.55D-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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.517369376862 -936.558726579467 -0.041357202605 -936.558941317308 -0.000214737840 -936.559233623014 -0.000292305706 -936.559253118341 -0.000019495327 -936.559254398633 -0.000001280292 -936.559254481668 -0.000000083035 -936.559254495392 -0.000000013723 -936.559254495472 -0.000000000080 -936.559254495588 -0.000000000116 -936.559254496 10 9.335049720166e+02 -4.116163600797e+03 1.298539360003e+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. PT2460.500S Fri May 5 10:59:10 2023 -24.66399 -24.65763 -24.64516 -19.16905 -19.16762 -19.16233 -19.15126 -19.15098 -19.13873 -19.12736 -19.12155 -6.86751 -1.21174 -1.17082 -1.16620 -1.07011 -1.05861 -1.05073 -1.04383 -1.03142 -1.02633 -1.01784 -1.00386 -0.60438 -0.59759 -0.58154 -0.57797 -0.56863 -0.56229 -0.54898 -0.54236 -0.53320 -0.52870 -0.51570 -0.50444 -0.45753 -0.45131 -0.44491 -0.43660 -0.43128 -0.42172 -0.41175 -0.40929 -0.40860 -0.39808 -0.39545 -0.38464 -0.38180 -0.37380 -0.36107 -0.35618 -0.35084 -0.34632 -0.34095 -0.32623 -0.31423 -0.02355 -0.00558 0.01099 0.02675 0.04503 0.05131 0.05497 0.07563 0.08104 0.08882 0.10164 0.10827 0.11006 0.11545 0.12943 0.13083 0.14139 0.14570 0.14796 0.15283 0.16001 0.16229 0.17319 0.17681 0.18173 0.18346 0.19229 0.20140 0.20463 0.20878 0.21500 0.21856 0.22451 0.22587 0.23131 0.23545 0.24208 0.24713 0.24961 0.25569 0.26189 0.26724 0.27146 0.27333 0.28045 0.28219 0.29272 0.29313 0.29482 0.30200 0.31178 0.31544 0.32298 0.32875 0.35010 0.35582 0.36905 0.37572 0.38340 0.39236 0.40216 0.41974 0.42317 0.42556 0.44155 0.45348 0.45864 0.46196 0.46815 0.48448 0.49175 0.50130 0.50379 0.51349 0.52042 0.52293 0.53040 0.53674 0.54524 0.55099 0.55599 0.56259 0.57193 0.58858 0.60148 0.60599 0.61060 0.62242 0.62519 0.62856 0.64610 0.64915 0.67337 0.68494 0.68755 0.69402 0.70148 0.71657 0.72293 0.72472 0.74864 0.75408 0.75776 0.76524 0.77540 0.79721 0.80132 0.80836 0.81852 0.83235 0.83659 0.84219 0.85348 0.85969 0.87221 0.88759 0.89477 0.90457 0.90982 0.91459 0.91917 0.92482 0.93320 0.93420 0.94451 0.95758 0.96693 0.97140 0.98169 0.98969 0.99645 1.00283 1.01271 1.01540 1.02101 1.02317 1.02946 1.03731 1.04566 1.05236 1.05950 1.07257 1.07831 1.08313 1.09243 1.09998 1.10876 1.11498 1.12725 1.12839 1.14046 1.14858 1.15325 1.16386 1.16860 1.18068 1.19017 1.20725 1.21701 1.22526 1.22892 1.24276 1.25197 1.26698 1.27511 1.27934 1.28754 1.29073 1.29967 1.31054 1.31556 1.31991 1.32381 1.34555 1.35426 1.35970 1.36435 1.37208 1.37914 1.39476 1.40196 1.41035 1.41870 1.42126 1.43064 1.44158 1.45350 1.46324 1.47162 1.48048 1.48279 1.49735 1.50642 1.51841 1.53185 1.54128 1.55206 1.55782 1.57151 1.59102 1.59701 1.60627 1.60963 1.62690 1.63800 1.65198 1.66649 1.66898 1.67968 1.69636 1.72270 1.73512 1.74917 1.76105 1.77053 1.80064 1.82079 1.82833 1.86482 1.89157 1.89545 1.91706 1.92608 1.93870 1.95456 1.96729 1.99202 2.01228 2.03150 2.04785 2.08756 2.09282 2.10579 2.13062 2.15852 2.16890 2.18179 2.20179 2.26019 2.26963 2.28449 2.29491 2.38640 2.39347 2.42573 2.52696 2.58015 2.61977 2.62861 2.66248 2.68772 2.69720 2.72157 2.72765 2.74407 2.75668 2.78078 2.79492 2.79864 2.80934 2.82510 2.85224 2.87080 2.91849 2.94267 2.98180 3.04287 3.07330 3.09730 3.12368 3.12698 3.17131 3.17733 3.18286 3.19638 3.20165 3.22450 3.24027 3.25235 3.26533 3.30378 3.30793 3.33029 3.33427 3.34461 3.36030 3.36941 3.38558 3.39152 3.40230 3.41434 3.42057 3.42520 3.43207 3.43827 3.45079 3.45538 3.46273 3.48778 3.50277 3.51152 3.51727 3.52021 3.53130 3.54709 3.56140 3.59072 3.59934 3.66385 3.70221 3.72590 3.75882 3.77419 3.77813 3.86697 3.88313 3.91293 3.93643 3.97748 3.99654 4.00609 4.02250 4.05825 4.06859 4.10406 4.13558 4.15103 4.16379 4.18134 4.19505 4.20428 4.21925 4.23491 4.27166 4.28541 4.29069 4.30241 4.31364 4.33925 4.34590 4.36582 4.38171 4.43501 4.60287 4.61128 4.62045 4.62384 4.64420 4.66436 4.67115 4.68144 4.68722 4.70002 4.70851 4.71393 4.72184 4.75700 4.76500 4.77487 4.79644 4.81503 4.81620 4.82122 4.82832 4.84974 4.87075 4.89789 4.90659 4.94080 4.95846 4.97563 4.98940 5.00903 5.02764 5.03648 5.05307 5.06360 5.07726 5.07928 5.10323 5.12150 5.12963 5.13860 5.16043 5.16157 5.17299 5.18052 5.19237 5.19655 5.20353 5.22820 5.23170 5.24808 5.26563 5.27621 5.28190 5.28682 5.28953 5.30339 5.30904 5.32212 5.34193 5.34592 5.36876 5.38020 5.39286 5.41102 5.42853 5.43717 5.45302 5.46309 5.46922 5.48138 5.49470 5.51401 5.52201 5.53388 5.54769 5.56730 5.57038 5.58283 5.59139 5.59600 5.61054 5.61423 5.62318 5.63369 5.65431 5.69725 5.70750 5.70968 5.73037 5.73717 5.74886 5.75431 5.76396 5.78399 5.79644 5.80631 5.85763 5.90685 5.95153 6.08677 6.42733 6.47159 6.50452 6.52587 6.56158 6.59161 6.64158 6.64725 6.65017 6.66605 6.67428 6.71085 6.72848 6.74853 6.75211 6.81466 6.86583 6.89568 6.91410 6.93749 6.94899 6.95482 6.96378 6.97430 6.98779 6.99922 7.00055 7.00961 7.01706 7.03194 7.05235 7.06379 7.07587 7.09646 7.13393 7.15357 7.18709 7.22495 7.33242 7.37809 7.42294 7.47177 7.48223 7.66402 8.00965 8.05294 14.32679 14.34739 14.35791 14.36666 14.38095 14.38608 14.38965 14.39324 14.40242 14.40346 14.40847 14.41577 14.41861 14.42583 14.42969 14.44486 14.44946 14.45033 14.46236 14.46382 14.47128 14.48457 14.48530 14.60940 14.64545 14.65200 14.66003 14.66404 14.68173 14.68619 14.69458 14.80071 14.90409 15.02615 15.03180 15.03429 15.04510 15.05006 15.08444 15.10076 16.01864 19.34046 19.34573 19.36399 19.37574 19.38195 19.39048 19.41003 19.42246 19.45687 19.47242 19.52337 19.58058 19.60232 19.63047 19.65310 49.97874 49.99403 50.00589 50.01058 50.03588 50.05361 50.06621 50.12199 66.98502 67.06260 67.09014 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 1.173644 -0.456345 -0.382915 -0.429212 -1.181469 0.635553 0.696334 0.305389 0.367302 -0.721458 0.281078 -0.700254 0.237190 0.429081 0.467456 -0.657697 0.338594 -0.662296 0.261674 -0.673410 0.238488 0.428633 -0.609184 0.281150 0.332195 -0.550271 0.290698 0.260053 -0.00000 -1.1744 0.9775 0.1485 1.5352 -56.5518 -81.2552 -75.9567 -10.5791 7.4749 -6.6705 14.7028 -10.0007 -4.7021 -10.5791 7.4749 -6.6705 40.6174 -11.1637 -29.0267 -37.4846 -17.9990 36.7791 -6.4290 12.3555 -2.7886 -2.0710 -1571.0635 -1288.4751 -591.3009 -102.9318 86.5143 -60.5185 -52.9938 44.9130 -28.2323 -421.2821 -384.1131 -291.1124 31.6799 14.1082 -65.9225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5592545 RMSD=2.950e-09 Dipole=-0.3856662,0.4438842,0.1379341 Quadrupole=12.3378497,-7.7867565,-4.5510932,-6.0075296,-5.7419308,4.9995744 PG=C01 [X(B1F3H16O8)] 0 0.2948013951 -1.4201120855 0.5118868448 0 -0.7028304318 -1.0094628261 -0.4488875623 0 -0.2644471135 -2.2372257952 1.4584143606 0 1.3416373046 -2.0201319199 -0.2080725013 0 0.8390923079 -0.2036055309 1.1857739523 0 0.3348359974 0.1101043293 2.0104302001 0 1.1979548922 0.574350974 0.5760655937 0 -1.1787921378 2.096950305 -1.4863028753 0 -1.9404435198 0.2241326128 -0.3619052477 0 1.714561912 1.5630463763 -0.3316049985 0 2.305461687 1.0901540057 -0.9434208377 0 -0.487447605 0.5805406093 3.2260204755 0 -0.8472432524 -0.1470422466 3.7436564944 0 0.9842307685 1.9360036443 -0.8929177998 0 -1.2476487673 1.1452357674 2.9474868463 0 -0.3324541398 2.2540416461 -1.9312641024 0 -0.2262459375 1.4847412838 -2.5297834189 0 -2.5009999011 1.024423589 -0.3870368855 0 -3.337707924 0.7528443291 -0.7789521674 0 -2.4725962951 2.060881802 2.1799608279 0 -2.4292249426 3.0216244078 2.1777034537 0 -2.5621746441 1.7780797993 1.2470361229 0 2.8267759187 -0.5018579549 -1.9298965024 0 3.7015422634 -0.7615673366 -2.2348535529 0 2.5166737659 -1.1986816231 -1.3237170072 0 0.1996645852 -0.2093115095 -3.1163500477 0 1.1593189269 -0.3138793097 -3.0155798446 0 -0.1663944199 -0.7651779676 -2.4144879168