Gaussian 09 GINC-NODE9 SOFIA THF Li optimization EM64L-G09RevD.01 4-Jan-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 14 14 21 21 95 (5D, 7F) def2SVPP 36 36 C1[X(C4H8LiO)] C1[X(C4H8LiO)] UwB97XD def2SVPP FOpt #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=None #guess=(mix,always) 70.9832 1 1 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:;0,0,1.9485;1.2216,0,2.6832;-.9609,-.8327,2.6134;1.2876,-1.3954,3.2807;2.0407,.2311,1.9848;1.1839,.781,3.4673;-.1777,-1.6547,3.6505;-1.7287,-.1927,3.081;-1.4381,-1.4667,1.849;1.6288,-2.1069,2.5118;1.9707,-1.4603,4.1417;-.389,-1.2948,4.671;-.4396,-2.7225,3.603; g09 Output=THFLi.log NProcShared=32 Chk=THFLi.chk #UwB97XD/Def2SVPP Opt SCRF=(PCM,solvent=TetraHydroFuran) Integral=Ultr 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,16=1,25=1,30=1,70=2201,71=1,72=20,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,16=1,25=1,30=1,70=2205,71=1,72=20,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 99/9=1/99 THF Li optimization Add virtual bond connecting atoms O2 and Li1 Dist= 3.68D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 4 5 5 5 8 8 2 3 4 5 6 7 8 9 10 8 11 12 13 14 1.9485 1.4255 1.4349 1.5194 1.1009 1.1074 1.5377 1.1036 1.1018 1.5333 1.1017 1.1009 1.1026 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 5 5 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 121.0226 117.6066 109.5754 103.88 108.0976 109.6175 114.2014 111.7599 109.0582 106.3599 109.0054 107.6082 112.2523 112.3903 109.0441 102.0429 109.3922 112.8666 110.7976 113.2265 108.398 103.5164 110.6178 111.616 110.5594 112.4034 108.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 5 6 7 8 9 10 8 9 10 8 11 12 8 11 12 8 11 12 5 13 14 5 13 14 5 13 14 4 13 14 4 13 14 4 13 14 -108.9114 12.7574 131.5195 33.0665 154.7352 -86.5027 129.7671 -108.9992 9.1252 -13.6719 107.5618 -134.3137 -38.3361 79.0504 -160.18 -155.844 -38.4576 82.312 79.7635 -162.8501 -42.0804 -11.0398 107.4067 -132.1632 -130.1716 -11.7251 108.7049 106.471 -135.0825 -14.6525 29.5729 -88.9141 150.1636 -86.7993 154.7138 33.7915 151.169 32.6821 -88.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 100 100 A 95 A 173 100 211.7706467355 14 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00585 0.01023 0.02635 0.03079 0.04796 0.05118 0.05337 0.05463 0.05645 0.05801 0.06342 0.06491 0.06817 0.06912 0.08875 0.09016 0.09319 0.09957 0.11406 0.17260 0.21507 0.22208 0.27870 0.28567 0.30953 0.32987 0.33370 0.33434 0.33580 0.33616 0.33622 0.34066 0.35465 0.39123 0.43832 -2.38533917e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 3.68343 2.70182 2.71683 2.87384 2.07940 2.08937 2.89706 2.08236 2.08585 2.89418 2.08531 2.07946 2.08292 2.07937 2.16342 2.08106 1.92100 1.82173 1.88799 1.91211 1.99481 1.94656 1.89760 1.85353 1.90447 1.87943 1.96790 1.96088 1.89475 1.77021 1.92252 1.96757 1.93561 1.97605 1.89039 1.79776 1.92820 1.95652 1.92352 1.97450 1.88315 -2.15443 -0.02365 2.04231 0.47731 2.60810 -1.60913 2.57463 -1.58276 0.47068 -0.08455 2.04125 -2.18850 -0.66448 1.38645 -2.78304 -2.72341 -0.67249 1.44121 1.39856 -2.83370 -0.72001 -0.33674 1.71736 -2.46486 -2.42153 -0.36744 1.73353 1.71370 -2.51539 -0.41442 0.60042 -1.45697 2.71636 -1.44098 2.78482 0.67496 2.71305 0.65566 -1.45419 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00065 0.00015 0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00031 0.00001 0.00006 0.00008 -0.00001 -0.00009 -0.00007 0.00005 0.00003 0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00001 0.00012 0.00009 -0.00012 0.00000 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00001 -0.00028 -0.00032 -0.00035 -0.00072 -0.00076 -0.00078 0.00009 0.00009 0.00006 0.00062 0.00062 0.00059 0.00052 0.00062 0.00055 0.00051 0.00061 0.00055 0.00048 0.00059 0.00052 -0.00026 -0.00016 -0.00017 -0.00022 -0.00012 -0.00013 -0.00027 -0.00017 -0.00018 -0.00013 -0.00018 -0.00017 -0.00030 -0.00035 -0.00034 -0.00022 -0.00027 -0.00026 0.00024 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00026 0.00025 0.00008 -0.00001 0.00008 0.00006 -0.00013 0.00005 -0.00004 -0.00002 0.00008 0.00010 -0.00004 -0.00004 -0.00006 0.00003 0.00000 0.00000 0.00007 -0.00006 -0.00003 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00036 -0.00048 -0.00044 -0.00014 -0.00026 -0.00022 0.00011 0.00009 0.00011 0.00007 0.00005 0.00007 0.00016 0.00026 0.00022 0.00014 0.00023 0.00020 0.00025 0.00035 0.00031 0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00007 0.00011 0.00013 0.00007 -0.00009 -0.00007 -0.00007 -0.00014 -0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00041 0.00012 -0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00057 0.00026 0.00016 0.00007 0.00007 -0.00003 -0.00020 0.00010 -0.00001 0.00000 0.00002 0.00007 -0.00003 -0.00001 -0.00005 0.00016 0.00009 -0.00012 0.00007 -0.00011 -0.00007 0.00006 -0.00003 -0.00001 0.00010 -0.00007 -0.00003 -0.00064 -0.00080 -0.00079 -0.00086 -0.00102 -0.00101 0.00020 0.00019 0.00017 0.00069 0.00067 0.00066 0.00068 0.00088 0.00077 0.00065 0.00085 0.00074 0.00073 0.00093 0.00083 -0.00024 -0.00011 -0.00019 -0.00026 -0.00013 -0.00020 -0.00016 -0.00003 -0.00011 -0.00022 -0.00025 -0.00023 -0.00043 -0.00047 -0.00045 -0.00032 -0.00035 -0.00033 3.68302 2.70194 2.71682 2.87385 2.07940 2.08933 2.89699 2.08236 2.08584 2.89420 2.08529 2.07948 2.08289 2.07938 2.16285 2.08132 1.92115 1.82180 1.88807 1.91208 1.99461 1.94666 1.89759 1.85353 1.90449 1.87950 1.96787 1.96087 1.89470 1.77037 1.92260 1.96746 1.93569 1.97594 1.89032 1.79782 1.92816 1.95651 1.92361 1.97443 1.88312 -2.15507 -0.02445 2.04152 0.47645 2.60708 -1.61014 2.57483 -1.58257 0.47085 -0.08386 2.04192 -2.18784 -0.66380 1.38733 -2.78227 -2.72276 -0.67164 1.44195 1.39929 -2.83277 -0.71918 -0.33698 1.71725 -2.46504 -2.42179 -0.36757 1.73333 1.71354 -2.51542 -0.41453 0.60020 -1.45723 2.71613 -1.44141 2.78435 0.67451 2.71274 0.65531 -1.45452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.001723 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.396509e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 4 5 5 5 8 8 2 3 4 5 6 7 8 9 10 8 11 12 13 14 1.9492 1.4297 1.4377 1.5208 1.1004 1.1056 1.5331 1.1019 1.1038 1.5315 1.1035 1.1004 1.1022 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 5 5 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 123.955 119.2362 110.065 104.3774 108.1741 109.5561 114.2944 111.5297 108.7246 106.1993 109.1178 107.6835 112.7522 112.3503 108.5612 101.4255 110.152 112.7337 110.9025 113.2195 108.3112 103.0043 110.4776 112.1006 110.2094 113.1305 107.8964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 5 6 7 8 9 10 8 9 10 8 11 12 8 11 12 8 11 12 5 13 14 5 13 14 5 13 14 4 13 14 4 13 14 4 13 -123.4399 -1.3548 117.0158 27.3478 149.4329 -92.1965 147.5152 -90.6854 26.9678 -4.8444 116.955 -125.3918 -38.0716 79.4378 -159.4565 -156.04 -38.5306 82.5751 80.1314 -162.3592 -41.2535 -19.2935 98.3976 -141.2259 -138.7437 -21.0526 99.3239 98.1876 -144.1213 -23.7447 34.4015 -83.4784 155.636 -82.562 159.5582 38.6725 155.4465 37.5666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:;0,0,1.9485;1.2216,0,2.6832;-.9609,-.8327,2.6134;1.2876,-1.3954,3.2807;2.0407,.2311,1.9848;1.1839,.781,3.4673;-.1777,-1.6547,3.6505;-1.7287,-.1927,3.081;-1.4381,-1.4667,1.849;1.6288,-2.1069,2.5118;1.9707,-1.4603,4.1417;-.389,-1.2948,4.671;-.4396,-2.7225,3.603; 0.000000 1.948500 0.000000 2.948195 1.425531 0.000000 2.906318 1.434870 2.337015 0.000000 3.790558 2.319480 1.519426 2.411957 0.000000 2.856094 2.054044 1.100891 3.245947 2.211801 0.000000 3.746184 2.078069 1.107361 2.816610 2.186872 1.798428 0.000000 4.011926 2.380405 2.373124 1.537700 1.533269 3.354345 2.796425 0.000000 3.538076 2.075592 2.983271 1.103576 3.253411 3.948354 3.095250 2.206272 0.000000 2.763754 2.056550 3.149824 1.101830 3.079670 3.873372 3.813939 2.206650 1.795949 0.000000 3.660757 2.721997 2.152696 2.887932 1.101726 2.431748 3.074206 2.182728 3.906539 3.202345 0.000000 4.813493 3.290307 2.195629 3.365021 1.100942 2.741862 2.469235 2.212330 4.051837 4.108067 1.786483 0.000000 4.862713 3.039707 2.867408 2.184982 2.180338 3.930292 2.869107 1.102552 2.353241 3.015580 3.064787 2.423933 0.000000 4.537292 3.215996 3.319278 2.195956 2.201821 4.182554 3.863720 1.100445 2.886932 2.377095 2.418239 2.773533 1.783604 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.6248,.0081,.8804;-1.0251,.0394,-.2316;-.2193,-1.1255,-.3924;-.1838,1.1991,-.1537;1.0446,-.8048,.3877;-.783,-1.9876,-.0038;-.0084,-1.2862,-1.4675;1.2466,.682,.0723;-.277,1.7743,-1.0909;-.5442,1.8166,.6845;.8586,-.9548,1.4632;1.9002,-1.4315,.0923;1.8528,.8053,-.8404;1.7476,1.2201,.8911; 6.2568243 3.9825627 2.9321127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; 0.000000 1.949186 0.000000 2.992758 1.429740 0.000000 2.933195 1.437686 2.349795 0.000000 3.974468 2.331673 1.520772 2.398447 0.000000 2.918290 2.058246 1.100370 3.237841 2.213714 0.000000 3.684221 2.079635 1.105647 2.876666 2.183878 1.792872 0.000000 4.149999 2.376340 2.362436 1.533061 1.531533 3.345932 2.784715 0.000000 3.403695 2.078203 3.065158 1.101939 3.293514 4.006520 3.263493 2.207088 0.000000 2.869847 2.061393 3.109463 1.103782 2.996839 3.792319 3.837260 2.203534 1.790793 0.000000 3.963793 2.748573 2.164892 2.837104 1.103499 2.448108 3.079380 2.183861 3.887221 3.049158 0.000000 4.974344 3.297789 2.194779 3.367435 1.100405 2.743502 2.459512 2.210286 4.128902 4.039109 1.786508 0.000000 4.861498 2.961410 2.800270 2.178879 2.174128 3.870866 2.785740 1.102235 2.374578 3.047086 3.073865 2.436948 0.000000 4.820850 3.264032 3.335328 2.197818 2.209158 4.211419 3.855078 1.100356 2.835477 2.403721 2.452665 2.749018 1.780762 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.7899,-.0065,.6333;-1.0215,.0127,-.1864;-.1935,-1.1445,-.3261;-.2065,1.1913,-.0703;1.1023,-.7685,.3754;-.7201,-1.9996,.1236;-.028,-1.3538,-1.3991;1.2461,.7037,-.0215;-.4052,1.8534,-.9285;-.5046,1.7154,.8542;.9871,-.8722,1.468;1.9537,-1.3887,.0572;1.7141,.786,-1.0161;1.8544,1.2852,.6875; 6.5898014 3.8691671 2.8062163 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3 8 6 6 6 1 1 6 1 1 1 1 1 1 -0.000166000 0.001639514 -0.002456233 -0.001199023 -0.001554336 -0.001071441 0.000391329 0.000682059 0.001923792 0.000466511 0.001226800 0.001834584 0.000837795 -0.000181307 0.000777084 -0.000208652 0.000638212 0.000135949 0.000395167 -0.000444155 -0.000851810 -0.000069641 -0.000213905 0.000428236 -0.000102943 -0.000969229 -0.000930282 -0.000876631 0.000791933 0.000058067 0.000662078 -0.001291037 -0.000146874 -0.000234968 -0.000101050 -0.000325162 0.000051177 -0.000340068 -0.000586676 0.000053802 0.000116569 0.001210766 0.002456233 0.000896237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 -239.673201695 0.0000 PT6866.400S Mon Jan 4 17:51:14 2021 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -239.6732017 0. 0. 0. 6.098E-9 4.864E-5 C01 [X(C4H8Li1O1)] -2.2074239 2.868182 1.9216048 0.000045832 -0.000132235 -0.000056187 -0.000052058 -0.000096132 -0.000016424 0.000002353 0.000028987 -0.000058949 0.000016897 -0.000015902 -0.000016660 -0.000009227 0.000023965 0.000004239 0.000009363 -0.000050529 -0.000036818 -0.000010294 0.000042611 -0.000082302 0.000000472 0.000056659 0.000036533 -0.000012604 -0.000007196 -0.000034963 0.000012164 -0.000068821 0.000034196 0.000016906 0.000009010 0.000087514 -0.000004696 0.000084571 0.000053733 -0.000019690 0.000086989 0.000006669 0.000004583 0.000038022 0.000079418 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; Gaussian 09 4-Jan-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8LiO)] UwB97XD def2SVPP Stability #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; NProcShared=32 Chk=THFLi.chk #UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) Integral=U 1/29=2,38=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 THFLi wavefunction stability Redundant internal coordinates found in file. Structure from the checkpoint file: "THFLi.chk" Charge = 1 Multiplicity = 1 def2SVPP (5D, 7F) 100 A 95 A 95 173 100 21 21 211.3902559074 14 14 14 1.00e+00 60 F 0.000000 1.949186 0.000000 2.992758 1.429740 0.000000 2.933195 1.437686 2.349795 0.000000 3.974468 2.331673 1.520772 2.398447 0.000000 2.918290 2.058246 1.100370 3.237841 2.213714 0.000000 3.684221 2.079635 1.105647 2.876666 2.183878 1.792872 0.000000 4.149999 2.376340 2.362436 1.533061 1.531533 3.345932 2.784715 0.000000 3.403695 2.078203 3.065158 1.101939 3.293514 4.006520 3.263493 2.207088 0.000000 2.869847 2.061393 3.109463 1.103782 2.996839 3.792319 3.837260 2.203534 1.790793 0.000000 3.963793 2.748573 2.164892 2.837104 1.103499 2.448108 3.079380 2.183861 3.887221 3.049158 0.000000 4.974344 3.297789 2.194779 3.367435 1.100405 2.743502 2.459512 2.210286 4.128902 4.039109 1.786508 0.000000 4.861498 2.961410 2.800270 2.178879 2.174128 3.870866 2.785740 1.102235 2.374578 3.047086 3.073865 2.436948 0.000000 4.820850 3.264032 3.335328 2.197818 2.209158 4.211419 3.855078 1.100356 2.835477 2.403721 2.452665 2.749018 1.780762 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.7899,-.0065,.6333;-1.0215,.0127,-.1864;-.1935,-1.1445,-.3261;-.2065,1.1913,-.0703;1.1023,-.7685,.3754;-.7201,-1.9996,.1236;-.028,-1.3538,-1.3991;1.2461,.7037,-.0215;-.4052,1.8534,-.9285;-.5046,1.7154,.8542;.9871,-.8722,1.468;1.9537,-1.3887,.0572;1.7141,.786,-1.0161;1.8544,1.2852,.6875; 6.5898014 3.8691671 2.8062163 1 -239.673201695 0.0000 PT842.800S Mon Jan 4 17:51:41 2021 GINC-NODE9 SOFIA 2021-01-04T00:00:00.000 0 THFLi wavefunction stability 1 1 Version=EM64L-G09RevD.01 HF=-239.6732017 S2=0. S2-1=0. S2A=0. RMSD=1.452e-09 PG=C01 [X(C4H8Li1O1)] 0 -0.1397797233 0.3545045548 0.042421069 0 0.0073486994 -0.0136825856 1.9508540781 0 1.2452684574 -0.0416366714 2.6656473298 0 -0.9398366985 -0.9005273583 2.5699568253 0 1.2843864822 -1.4236136443 3.2991746829 0 2.0589341282 0.1517695679 1.9505549623 0 1.2486020482 0.7559678707 3.4313305623 0 -0.1827130188 -1.6183475739 3.6932434287 0 -1.795453644 -0.3131733392 2.9403666277 0 -1.3018056285 -1.5983621966 1.7951408535 0 1.5947563877 -2.1751694873 2.5531554383 0 1.9744870761 -1.4799669845 4.1544390407 0 -0.3836734511 -1.1355276517 4.6635119382 0 -0.4711543648 -2.6769826807 3.7761684831 Gaussian 09 GINC-NODE9 SOFIA THFLi frequencies and NBO EM64L-G09RevD.01 4-Jan-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8LiO)] UwB97XD def2SVPP Freq #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NBORead #SCF=Tight geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; NProcShared=32 Chk=THFLi.chk #UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) Inte 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=2201,71=2,72=20,74=-58,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 THFLi frequencies and NBO Redundant internal coordinates found in file. Structure from the checkpoint file: "THFLi.chk" Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 4 4 4 5 5 5 8 8 2 3 4 5 6 7 8 9 10 8 11 12 13 14 1.9492 1.4297 1.4377 1.5208 1.1004 1.1056 1.5331 1.1019 1.1038 1.5315 1.1035 1.1004 1.1022 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 5 5 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 123.955 119.2362 110.065 104.3774 108.1741 109.5561 114.2944 111.5297 108.7246 106.1993 109.1178 107.6835 112.7522 112.3503 108.5612 101.4255 110.152 112.7337 110.9025 113.2195 108.3112 103.0043 110.4776 112.1006 110.2094 113.1305 107.8964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 6 6 6 7 7 7 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 5 6 7 8 9 10 8 9 10 8 11 12 8 11 12 8 11 12 5 13 14 5 13 14 5 13 14 4 13 14 4 13 14 4 13 14 -123.4399 -1.3548 117.0158 27.3478 149.4329 -92.1965 147.5152 -90.6854 26.9678 -4.8444 116.955 -125.3918 -38.0716 79.4378 -159.4565 -156.04 -38.5306 82.5751 80.1314 -162.3592 -41.2535 -19.2935 98.3976 -141.2259 -138.7437 -21.0526 99.3239 98.1876 -144.1213 -23.7447 34.4015 -83.4784 155.636 -82.562 159.5582 38.6725 155.4465 37.5666 -83.319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00038 0.00450 0.01684 0.02182 0.02648 0.04066 0.04194 0.04582 0.04698 0.04806 0.05259 0.05871 0.06117 0.06372 0.07013 0.07753 0.08423 0.08950 0.09499 0.10160 0.12195 0.22294 0.23219 0.25640 0.27511 0.29757 0.31890 0.32343 0.33472 0.33726 0.33976 0.34075 0.34629 0.34726 0.35062 0.35501 Angle between quadratic step and forces= 73.49 degrees. 1 2 0.00066108 0.00000025 0.00000023 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 3.68343 2.70182 2.71683 2.87384 2.07940 2.08937 2.89706 2.08236 2.08585 2.89418 2.08531 2.07946 2.08292 2.07937 2.16342 2.08106 1.92100 1.82173 1.88799 1.91211 1.99481 1.94656 1.89760 1.85353 1.90447 1.87943 1.96790 1.96088 1.89475 1.77021 1.92252 1.96757 1.93561 1.97605 1.89039 1.79776 1.92820 1.95652 1.92352 1.97450 1.88315 -2.15443 -0.02365 2.04231 0.47731 2.60810 -1.60913 2.57463 -1.58276 0.47068 -0.08455 2.04125 -2.18850 -0.66448 1.38645 -2.78304 -2.72341 -0.67249 1.44121 1.39856 -2.83370 -0.72001 -0.33674 1.71736 -2.46486 -2.42153 -0.36744 1.73353 1.71370 -2.51539 -0.41442 0.60042 -1.45697 2.71636 -1.44098 2.78482 0.67496 2.71305 0.65566 -1.45419 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00005 -0.00014 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00004 -0.00006 0.00003 -0.00002 0.00002 -0.00058 0.00074 0.00015 -0.00004 0.00010 0.00006 -0.00030 0.00016 0.00002 0.00005 0.00005 0.00000 -0.00012 0.00003 -0.00002 0.00025 -0.00006 -0.00007 0.00008 -0.00013 -0.00006 0.00015 0.00001 -0.00011 0.00015 -0.00017 -0.00002 -0.00070 -0.00101 -0.00090 0.00018 -0.00013 -0.00002 -0.00045 -0.00052 -0.00052 -0.00085 -0.00093 -0.00092 0.00056 0.00075 0.00059 0.00062 0.00081 0.00065 0.00069 0.00088 0.00072 0.00114 0.00140 0.00131 0.00111 0.00137 0.00127 0.00119 0.00146 0.00136 -0.00099 -0.00115 -0.00112 -0.00108 -0.00125 -0.00121 -0.00098 -0.00114 -0.00111 -0.00030 -0.00005 -0.00014 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00004 -0.00006 0.00003 -0.00002 0.00002 -0.00058 0.00074 0.00015 -0.00004 0.00010 0.00006 -0.00030 0.00016 0.00002 0.00005 0.00005 0.00000 -0.00012 0.00003 -0.00002 0.00025 -0.00006 -0.00007 0.00008 -0.00013 -0.00006 0.00015 0.00001 -0.00011 0.00015 -0.00017 -0.00002 -0.00070 -0.00101 -0.00090 0.00018 -0.00013 -0.00002 -0.00045 -0.00052 -0.00052 -0.00085 -0.00093 -0.00092 0.00056 0.00075 0.00059 0.00062 0.00081 0.00065 0.00069 0.00088 0.00072 0.00114 0.00140 0.00131 0.00111 0.00137 0.00127 0.00119 0.00146 0.00136 -0.00099 -0.00115 -0.00112 -0.00108 -0.00125 -0.00121 -0.00098 -0.00114 -0.00111 3.68313 2.70177 2.71669 2.87387 2.07940 2.08937 2.89709 2.08240 2.08582 2.89422 2.08526 2.07949 2.08290 2.07939 2.16285 2.08180 1.92115 1.82169 1.88809 1.91217 1.99452 1.94672 1.89763 1.85358 1.90452 1.87943 1.96778 1.96092 1.89473 1.77046 1.92245 1.96750 1.93570 1.97592 1.89033 1.79792 1.92821 1.95641 1.92367 1.97433 1.88313 -2.15513 -0.02466 2.04141 0.47749 2.60797 -1.60915 2.57418 -1.58328 0.47016 -0.08540 2.04032 -2.18942 -0.66392 1.38720 -2.78245 -2.72279 -0.67167 1.44186 1.39924 -2.83282 -0.71929 -0.33560 1.71876 -2.46355 -2.42043 -0.36607 1.73480 1.71489 -2.51394 -0.41306 0.59943 -1.45812 2.71524 -1.44206 2.78357 0.67375 2.71207 0.65452 -1.45530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.002195 0.000661 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.732434e-08 def2SVPP (5D, 7F) 100 A 95 A 95 173 100 21 21 211.3902559074 14 14 14 1.00e+00 60 F 0.000000 1.949186 0.000000 2.992758 1.429740 0.000000 2.933195 1.437686 2.349795 0.000000 3.974468 2.331673 1.520772 2.398447 0.000000 2.918290 2.058246 1.100370 3.237841 2.213714 0.000000 3.684221 2.079635 1.105647 2.876666 2.183878 1.792872 0.000000 4.149999 2.376340 2.362436 1.533061 1.531533 3.345932 2.784715 0.000000 3.403695 2.078203 3.065158 1.101939 3.293514 4.006520 3.263493 2.207088 0.000000 2.869847 2.061393 3.109463 1.103782 2.996839 3.792319 3.837260 2.203534 1.790793 0.000000 3.963793 2.748573 2.164892 2.837104 1.103499 2.448108 3.079380 2.183861 3.887221 3.049158 0.000000 4.974344 3.297789 2.194779 3.367435 1.100405 2.743502 2.459512 2.210286 4.128902 4.039109 1.786508 0.000000 4.861498 2.961410 2.800270 2.178879 2.174128 3.870866 2.785740 1.102235 2.374578 3.047086 3.073865 2.436948 0.000000 4.820850 3.264032 3.335328 2.197818 2.209158 4.211419 3.855078 1.100356 2.835477 2.403721 2.452665 2.749018 1.780762 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.7899,-.0065,.6333;-1.0215,.0127,-.1864;-.1935,-1.1445,-.3261;-.2065,1.1913,-.0703;1.1023,-.7685,.3754;-.7201,-1.9996,.1236;-.028,-1.3538,-1.3991;1.2461,.7037,-.0215;-.4052,1.8534,-.9285;-.5046,1.7154,.8542;.9871,-.8722,1.468;1.9537,-1.3887,.0572;1.7141,.786,-1.0161;1.8544,1.2852,.6875; 6.5898014 3.8691671 2.8062163 1 -239.673201695 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=45950193. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.91D-15 2.22D-09 XBig12= 2.97D+01 1.43D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.91D-15 2.22D-09 XBig12= 1.36D+00 2.23D-01. 42 vectors produced by pass 2 Test12= 6.91D-15 2.22D-09 XBig12= 1.60D-02 1.37D-02. 42 vectors produced by pass 3 Test12= 6.91D-15 2.22D-09 XBig12= 9.43D-05 1.63D-03. 42 vectors produced by pass 4 Test12= 6.91D-15 2.22D-09 XBig12= 4.53D-07 7.61D-05. 42 vectors produced by pass 5 Test12= 6.91D-15 2.22D-09 XBig12= 1.79D-09 4.53D-06. 20 vectors produced by pass 6 Test12= 6.91D-15 2.22D-09 XBig12= 7.63D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 6.91D-15 2.22D-09 XBig12= 2.98D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 275 with 45 vectors. Isotropic polarizability for W= 0.000000 51.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.804 0.049 55.042 -0.322 0.358 48.317 43.585 0.049 45.780 -0.707 0.388 43.163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Li O C C C H H C H H H H H H 7 17 13 13 13 1 1 13 1 1 1 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT1578.200S Mon Jan 4 17:52:31 2021 -19.30552 -10.36563 -10.36524 -10.31461 -10.31429 -2.08880 -1.17045 -0.90256 -0.86117 -0.71149 -0.70629 -0.62584 -0.61562 -0.55907 -0.53613 -0.51900 -0.47267 -0.46138 -0.44746 -0.43623 -0.38141 0.01841 0.12160 0.12831 0.13336 0.14031 0.16353 0.17581 0.18168 0.19355 0.19576 0.21004 0.22785 0.23864 0.25083 0.27395 0.29702 0.32344 0.34617 0.47473 0.51485 0.52358 0.54235 0.57490 0.59667 0.67327 0.68197 0.68252 0.68900 0.69752 0.71407 0.72591 0.73639 0.75002 0.75597 0.76639 0.77280 0.78217 0.79299 0.79876 0.81950 0.84930 0.85791 0.97164 1.02514 1.16123 1.24060 1.31512 1.40159 1.45603 1.60693 1.66788 1.79654 1.83349 1.89954 1.93072 1.98920 2.00843 2.01293 2.06011 2.08886 2.11314 2.12924 2.25546 2.31456 2.39637 2.45618 2.56518 2.58977 2.74654 2.88977 2.94309 3.02836 3.25548 3.48612 -19.30552 -10.36563 -10.36524 -10.31461 -10.31429 -2.08880 -1.17045 -0.90256 -0.86117 -0.71149 -0.70629 -0.62584 -0.61562 -0.55907 -0.53613 -0.51900 -0.47267 -0.46138 -0.44746 -0.43623 -0.38141 0.01841 0.12160 0.12831 0.13336 0.14031 0.16353 0.17581 0.18168 0.19355 0.19576 0.21004 0.22785 0.23864 0.25083 0.27395 0.29702 0.32344 0.34617 0.47473 0.51485 0.52358 0.54235 0.57490 0.59667 0.67327 0.68197 0.68252 0.68900 0.69752 0.71407 0.72591 0.73639 0.75002 0.75597 0.76639 0.77280 0.78217 0.79299 0.79876 0.81950 0.84930 0.85791 0.97164 1.02514 1.16123 1.24060 1.31512 1.40159 1.45603 1.60693 1.66788 1.79654 1.83349 1.89954 1.93072 1.98920 2.00843 2.01293 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0095 -0.0429 2.8795 10.4155 2.1011 -27.8923 -28.6213 0.1528 -8.8289 0.2875 20.2386 -9.7548 -10.4838 0.1528 -8.8289 0.2875 -113.8911 -0.2773 3.7173 -6.9067 -0.8524 24.9887 -10.5799 0.6226 0.6411 0.6804 54.9477 -210.5665 -66.4299 0.0352 -77.1503 0.6804 0.0296 -13.6603 0.3029 -70.4029 -34.2893 -45.2002 1.1102 -3.3201 0.3263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -239.6732017 0. 0. 0. 8.072E-10 4.864E-5 0.120847 0.1267955 C01 [X(C4H8Li1O1)] -0.5002519 1.3489922 -3.8368895 0.9157273 -0.0131608 0.018509 -0.011843 0.9401431 -0.0493836 0.0350236 -0.0960276 1.1328803 -1.2304461 -0.2225423 -0.1955267 -0.2285675 -0.7881156 0.2186802 -0.1181498 0.2274099 -0.9023256 0.7875976 0.0712717 0.2616965 -0.0239002 0.391669 -0.0030978 0.3159244 0.1025796 0.5383175 0.6543214 0.1890921 -0.1274454 0.3012366 0.5960455 -0.071826 -0.1986723 -0.0929543 0.3906254 0.0275452 -0.0361008 0.0130933 0.0232475 -0.002 0.0901892 -0.0749607 0.0569835 0.0597141 -0.0648664 -0.044324 0.0503559 -0.0438505 0.0436305 0.022207 0.1107372 0.0692728 -0.0578932 -0.0105335 0.031685 0.0016094 -0.0096488 -0.0984633 -0.0904339 -0.0694784 -0.1253928 -0.0707316 -0.020212 0.0314071 -0.0312 -0.0264783 0.0241576 0.0835161 0.0072714 0.0555872 0.0595371 -0.1146472 0.0355448 0.0347911 0.1081067 -0.0329071 -0.0135506 0.0627808 -0.0141439 0.0256824 -0.0101821 -0.0386567 -0.0177197 -0.093882 -0.0448468 -0.0759205 -0.0703924 -0.0696923 -0.0974941 0.0257458 0.0094143 0.0438779 0.0340758 -0.0622423 -0.0666066 0.0804503 -0.0968585 -0.0432101 -0.0214527 0.0246079 -0.0832208 -0.0070983 0.0870945 -0.0009236 -0.1028828 0.0210879 -0.0148924 0.0173091 0.0243584 0.0142574 0.0412168 0.0310448 -0.0942986 0.0267887 -0.0439227 -0.096654 0.0440937 -0.0625967 0.0169221 -0.0626147 -0.0852102 0.0514487 -0.0044398 0.0060712 0.0764442 54.3872749|1.9261976|49.5515143|0.3502804|-1.0486486|50.2234278 0.000045832 -0.000132235 -0.000056187 -0.000052055 -0.000096129 -0.000016424 0.000002358 0.000028986 -0.000058952 0.000016892 -0.000015907 -0.000016663 -0.000009228 0.000023965 0.000004235 0.000009360 -0.000050529 -0.000036815 -0.000010295 0.000042612 -0.000082302 0.000000475 0.000056653 0.000036529 -0.000012605 -0.000007195 -0.000034962 0.000012165 -0.000068819 0.000034199 0.000016905 0.000009012 0.000087517 -0.000004696 0.000084571 0.000053734 -0.000019691 0.000086992 0.000006674 0.000004584 0.000038024 0.000079418 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; Gaussian 09 4-Jan-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8LiO)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfn 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; NProcShared=32 Chk=THFLi.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=100,9=1/99 THFLi wfn Redundant internal coordinates found in file. Structure from the checkpoint file: "THFLi.chk" Charge = 1 Multiplicity = 1 def2SVPP (5D, 7F) 100 A 95 A 95 173 100 21 21 211.3902559074 14 14 14 1.00e+00 60 F 0.000000 1.949186 0.000000 2.992758 1.429740 0.000000 2.933195 1.437686 2.349795 0.000000 3.974468 2.331673 1.520772 2.398447 0.000000 2.918290 2.058246 1.100370 3.237841 2.213714 0.000000 3.684221 2.079635 1.105647 2.876666 2.183878 1.792872 0.000000 4.149999 2.376340 2.362436 1.533061 1.531533 3.345932 2.784715 0.000000 3.403695 2.078203 3.065158 1.101939 3.293514 4.006520 3.263493 2.207088 0.000000 2.869847 2.061393 3.109463 1.103782 2.996839 3.792319 3.837260 2.203534 1.790793 0.000000 3.963793 2.748573 2.164892 2.837104 1.103499 2.448108 3.079380 2.183861 3.887221 3.049158 0.000000 4.974344 3.297789 2.194779 3.367435 1.100405 2.743502 2.459512 2.210286 4.128902 4.039109 1.786508 0.000000 4.861498 2.961410 2.800270 2.178879 2.174128 3.870866 2.785740 1.102235 2.374578 3.047086 3.073865 2.436948 0.000000 4.820850 3.264032 3.335328 2.197818 2.209158 4.211419 3.855078 1.100356 2.835477 2.403721 2.452665 2.749018 1.780762 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.7899,-.0065,.6333;-1.0215,.0127,-.1864;-.1935,-1.1445,-.3261;-.2065,1.1913,-.0703;1.1023,-.7685,.3754;-.7201,-1.9996,.1236;-.028,-1.3538,-1.3991;1.2461,.7037,-.0215;-.4052,1.8534,-.9285;-.5046,1.7154,.8542;.9871,-.8722,1.468;1.9537,-1.3887,.0572;1.7141,.786,-1.0161;1.8544,1.2852,.6875; 6.5898014 3.8691671 2.8062163 1 -239.673201695 0.0000 PT122.100S Mon Jan 4 17:52:35 2021 GINC-NODE9 SOFIA 2021-01-04T00:00:00.000 0 THFLi wfn 1 1 Version=EM64L-G09RevD.01 HF=-239.6732017 S2=0. S2-1=0. S2A=0. RMSD=6.015e-10 PG=C01 [X(C4H8Li1O1)] 0 -0.1397797233 0.3545045548 0.042421069 0 0.0073486994 -0.0136825856 1.9508540781 0 1.2452684574 -0.0416366714 2.6656473298 0 -0.9398366985 -0.9005273583 2.5699568253 0 1.2843864822 -1.4236136443 3.2991746829 0 2.0589341282 0.1517695679 1.9505549623 0 1.2486020482 0.7559678707 3.4313305623 0 -0.1827130188 -1.6183475739 3.6932434287 0 -1.795453644 -0.3131733392 2.9403666277 0 -1.3018056285 -1.5983621966 1.7951408535 0 1.5947563877 -2.1751694873 2.5531554383 0 1.9744870761 -1.4799669845 4.1544390407 0 -0.3836734511 -1.1355276517 4.6635119382 0 -0.4711543648 -2.6769826807 3.7761684831 Gaussian 09 4-Jan-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8LiO)] UwB97XD def2SVPP SP #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.1398,.3545,.0424;.0073,-.0137,1.9509;1.2453,-.0416,2.6656;-.9398,-.9005,2.57;1.2844,-1.4236,3.2992;2.0589,.1518,1.9506;1.2486,.756,3.4313;-.1827,-1.6183,3.6932;-1.7955,-.3132,2.9404;-1.3018,-1.5984,1.7951;1.5948,-2.1752,2.5532;1.9745,-1.48,4.1544;-.3837,-1.1355,4.6635;-.4712,-2.677,3.7762; NProcShared=32 Chk=THFLi.chk #UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) Integral=UltraFin 1/29=2,38=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,16=1,25=1,30=1,70=2201,72=20,74=-58,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=20/2 99/5=1,6=200,9=1/99 THFLi wfx Redundant internal coordinates found in file. Structure from the checkpoint file: "THFLi.chk" Charge = 1 Multiplicity = 1 def2SVPP (5D, 7F) 100 A 95 A 95 173 100 21 21 211.3902559074 14 14 14 1.00e+00 60 F 0.000000 1.949186 0.000000 2.992758 1.429740 0.000000 2.933195 1.437686 2.349795 0.000000 3.974468 2.331673 1.520772 2.398447 0.000000 2.918290 2.058246 1.100370 3.237841 2.213714 0.000000 3.684221 2.079635 1.105647 2.876666 2.183878 1.792872 0.000000 4.149999 2.376340 2.362436 1.533061 1.531533 3.345932 2.784715 0.000000 3.403695 2.078203 3.065158 1.101939 3.293514 4.006520 3.263493 2.207088 0.000000 2.869847 2.061393 3.109463 1.103782 2.996839 3.792319 3.837260 2.203534 1.790793 0.000000 3.963793 2.748573 2.164892 2.837104 1.103499 2.448108 3.079380 2.183861 3.887221 3.049158 0.000000 4.974344 3.297789 2.194779 3.367435 1.100405 2.743502 2.459512 2.210286 4.128902 4.039109 1.786508 0.000000 4.861498 2.961410 2.800270 2.178879 2.174128 3.870866 2.785740 1.102235 2.374578 3.047086 3.073865 2.436948 0.000000 4.820850 3.264032 3.335328 2.197818 2.209158 4.211419 3.855078 1.100356 2.835477 2.403721 2.452665 2.749018 1.780762 0.000000 C4H8LiO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70.9832 AuxInfo=1/0/N:3;4;5;8;1;2;6;7;9;10;11;12;13;14/rA:14nLi0O0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.7899,-.0065,.6333;-1.0215,.0127,-.1864;-.1935,-1.1445,-.3261;-.2065,1.1913,-.0703;1.1023,-.7685,.3754;-.7201,-1.9996,.1236;-.028,-1.3538,-1.3991;1.2461,.7037,-.0215;-.4052,1.8534,-.9285;-.5046,1.7154,.8542;.9871,-.8722,1.468;1.9537,-1.3887,.0572;1.7141,.786,-1.0161;1.8544,1.2852,.6875; 6.5898014 3.8691671 2.8062163 1 -239.673201695 0.0000 PT127S Mon Jan 4 17:52:40 2021 GINC-NODE9 SOFIA 2021-01-04T00:00:00.000 0 THFLi wfx 1 1 Version=EM64L-G09RevD.01 HF=-239.6732017 S2=0. S2-1=0. S2A=0. RMSD=5.357e-10 PG=C01 [X(C4H8Li1O1)] 0 -0.1397797233 0.3545045548 0.042421069 0 0.0073486994 -0.0136825856 1.9508540781 0 1.2452684574 -0.0416366714 2.6656473298 0 -0.9398366985 -0.9005273583 2.5699568253 0 1.2843864822 -1.4236136443 3.2991746829 0 2.0589341282 0.1517695679 1.9505549623 0 1.2486020482 0.7559678707 3.4313305623 0 -0.1827130188 -1.6183475739 3.6932434287 0 -1.795453644 -0.3131733392 2.9403666277 0 -1.3018056285 -1.5983621966 1.7951408535 0 1.5947563877 -2.1751694873 2.5531554383 0 1.9744870761 -1.4799669845 4.1544390407 0 -0.3836734511 -1.1355276517 4.6635119382 0 -0.4711543648 -2.6769826807 3.7761684831