Gaussian 09 GINC-G2NODEN16 G23BLIMBURG AllylF ES64L-G09RevD.01 27-Nov-2024 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 25 25 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf=xqc scrf=(smd,solvent=thf) nosymm Int=Grid=UltraFine 183.11490319999996 0 1 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.6485,1.7776,.2926;-2.0673,.5227,.3918;-1.0288,.4626,1.5038;-.3594,-.8329,1.8146;.5715,-.8959,2.805;1.2518,-2.0312,3.2024;-.6595,-1.8357,1.1814;-.7163,1.5624,2.2141;-1.453,.1782,-.9432;-.4276,.978,-1.479;.1398,.6627,-2.7173;-.3106,-.4509,-3.4309;-1.3299,-1.2508,-2.9076;-1.9009,-.9392,-1.6696;-2.8769,-.1949,.6476;2.3414,-1.865,3.0756;.9611,-2.9316,2.6203;1.0426,-2.2224,4.2751;-1.184,2.5213,2.0182;.0196,1.5317,3.0114;-.0697,1.8448,-.9372;.9285,1.2824,-3.124;.1295,-.6935,-4.3895;-1.6782,-2.1128,-3.4618;-2.69,-1.5697,-1.2794; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3302140.1.iqtc04.q/Gau-12877.inp" -scrdir="/scratch/3302140.1.iqtc04.q/" nprocshared=12 mem=30GB #p opt freq=(NoRaman) b3lyp/6-31+g(d,p) empiricaldispersion=gd3bj scf= 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32201,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=32205,71=1,72=20,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Allyl F 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 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/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 1 2 2 2 3 3 4 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 9 15 4 8 5 7 6 16 17 18 19 20 10 14 11 21 12 22 13 23 14 24 25 1.3865 1.5228 1.5094 1.1117 1.4909 1.3461 1.3607 1.2233 1.3819 1.1094 1.1109 1.1095 1.0847 1.0854 1.4064 1.406 1.3982 1.083 1.3972 1.0824 1.3973 1.0823 1.3985 1.0823 1.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 19 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 20 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 111.9554 108.2941 107.1812 111.0575 107.646 110.6487 119.5196 120.7575 119.7212 119.9395 119.6192 120.4392 125.7456 109.1202 112.7249 109.0748 108.5732 108.7568 108.5173 121.795 121.4559 116.749 120.2554 120.5738 119.17 120.3314 120.3672 119.3014 120.0825 119.9631 119.9544 120.0102 119.992 119.9978 120.1174 119.9271 119.9555 120.2885 120.5801 119.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 4 4 3 7 4 4 4 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 19 20 6 6 16 17 18 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 176.2131 -3.3141 -62.5977 117.8751 58.6677 -120.8595 61.2495 -118.4261 -62.0663 118.2581 178.4473 -1.2283 179.8912 -0.6368 -0.5767 178.8954 -0.3347 179.784 -179.861 0.2577 179.2102 -0.2575 120.6007 -0.1084 -120.7154 -179.8056 0.1501 -0.1255 179.8303 179.833 -0.2291 0.1539 -179.9082 0.033 179.9945 -179.9232 0.0383 0.0327 179.9859 -179.9288 0.0243 -0.0042 179.9625 -179.9574 0.0093 -0.09 179.9712 179.9433 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 0.10000e-02 0.10000e-05 F 25 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. NBasis= 321 RedAO= T EigKep= 2.81D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Berny optimization. local minimum Step number 34 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00226 0.00282 0.00971 0.01421 0.01693 0.01984 0.02029 0.02095 0.02103 0.02122 0.02138 0.02219 0.02287 0.02361 0.02948 0.03447 0.06041 0.06662 0.08103 0.10802 0.10955 0.11592 0.14522 0.15774 0.15898 0.15996 0.16007 0.16018 0.16040 0.16089 0.16210 0.17944 0.19682 0.21447 0.21972 0.22019 0.22855 0.23348 0.24247 0.24784 0.26221 0.27896 0.30392 0.31475 0.31935 0.32742 0.32815 0.33029 0.34665 0.35399 0.35470 0.35711 0.35714 0.35721 0.35765 0.35862 0.37769 0.41371 0.41663 0.43452 0.44365 0.45377 0.45696 0.46099 0.47172 0.56841 0.61462 0.93047 -3.00388685e-09 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.69998 2.85465 2.85455 2.06317 2.81612 2.52808 2.53621 2.30934 2.73065 2.06396 2.06451 2.05899 2.04938 2.04822 2.64787 2.64452 2.63753 2.05181 2.64352 2.05227 2.64123 2.05246 2.63974 2.05216 2.05306 1.89261 1.88821 1.84577 1.98905 1.92359 1.91854 1.98692 2.15641 2.13984 1.97986 2.14838 2.15494 2.02786 1.92580 1.92583 1.83815 1.91760 1.92826 1.92704 2.11049 2.11375 2.05888 2.10875 2.08838 2.08576 2.09780 2.09173 2.09365 2.09609 2.09088 2.09620 2.09251 2.09485 2.09582 2.09368 2.09734 2.09217 2.10050 2.08561 2.09706 2.89306 -0.24370 -1.28621 1.86021 0.88026 -2.25651 1.32485 -1.79023 -0.78152 2.38658 -2.95070 0.21741 2.94105 -0.20433 -0.20532 2.93248 0.01950 -3.13454 -3.11685 0.01230 3.10929 -0.02850 1.05217 -1.07022 3.13329 -3.10920 0.03367 0.00592 -3.13440 3.11565 -0.03179 0.00022 3.13597 -0.00848 3.13992 3.13184 -0.00295 0.00487 -3.13371 3.13964 0.00106 0.00126 -3.13901 3.13983 -0.00043 -0.00380 -3.13951 3.13647 0.00076 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00013 0.00011 0.00011 0.00014 0.00014 -0.00014 -0.00010 -0.00013 -0.00009 -0.00015 -0.00011 -0.00017 -0.00017 -0.00017 -0.00017 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00007 0.00006 0.00002 0.00001 -0.00006 -0.00009 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00002 0.00002 0.00008 -0.00031 -0.00042 -0.00027 -0.00038 -0.00033 -0.00044 0.00015 0.00016 0.00010 0.00011 0.00002 -0.00011 0.00008 -0.00005 -0.00002 -0.00003 -0.00027 -0.00029 -0.00027 -0.00010 -0.00007 0.00001 0.00004 0.00009 0.00004 -0.00002 -0.00007 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00006 0.00000 0.00004 0.00006 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00011 0.00017 0.00007 0.00013 0.00015 0.00021 -0.00045 -0.00052 -0.00040 -0.00047 -0.00048 -0.00054 -0.00001 0.00000 -0.00007 -0.00006 0.00001 -0.00010 0.00007 -0.00004 -0.00005 -0.00005 -0.00024 -0.00025 -0.00024 -0.00003 -0.00001 0.00003 0.00005 0.00003 -0.00005 -0.00004 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 0.00009 0.00000 0.00008 2.70004 2.85462 2.85454 2.06317 2.81615 2.52806 2.53621 2.30933 2.73056 2.06397 2.06453 2.05900 2.04938 2.04822 2.64787 2.64451 2.63753 2.05181 2.64352 2.05227 2.64123 2.05246 2.63974 2.05216 2.05305 1.89258 1.88819 1.84574 1.98906 1.92362 1.91858 1.98688 2.15645 2.13985 1.97987 2.14837 2.15494 2.02789 1.92584 1.92587 1.83816 1.91757 1.92823 1.92701 2.11048 2.11374 2.05890 2.10872 2.08840 2.08577 2.09780 2.09172 2.09367 2.09608 2.09088 2.09620 2.09251 2.09486 2.09581 2.09368 2.09734 2.09217 2.10049 2.08562 2.09706 2.89318 -0.24353 -1.28614 1.86034 0.88041 -2.25630 1.32440 -1.79074 -0.78193 2.38611 -2.95118 0.21686 2.94104 -0.20434 -0.20539 2.93242 0.01951 -3.13464 -3.11678 0.01226 3.10924 -0.02855 1.05193 -1.07047 3.13304 -3.10924 0.03366 0.00595 -3.13434 3.11568 -0.03184 0.00018 3.13585 -0.00848 3.13992 3.13181 -0.00297 0.00485 -3.13373 3.13961 0.00104 0.00127 -3.13898 3.13984 -0.00040 -0.00378 -3.13942 3.13647 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001067 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.290200e-09 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 1 2 2 2 3 3 4 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 9 15 4 8 5 7 6 16 17 18 19 20 10 14 11 21 12 22 13 23 14 24 25 1.4288 1.5106 1.5106 1.0918 1.4902 1.3378 1.3421 1.222 1.445 1.0922 1.0925 1.0896 1.0845 1.0839 1.4012 1.3994 1.3957 1.0858 1.3989 1.086 1.3977 1.0861 1.3969 1.086 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 19 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 20 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 108.4385 108.1863 105.7549 113.9643 110.2136 109.9244 113.8422 123.5531 122.6041 113.4379 123.0928 123.4689 116.1876 110.3401 110.3419 105.318 109.8704 110.4813 110.4113 120.9221 121.1088 117.9653 120.8224 119.6551 119.5052 120.1953 119.8471 119.9575 120.0969 119.7987 120.1032 119.8922 120.0262 120.0814 119.9588 120.1687 119.8725 120.3499 119.4968 120.1525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 4 4 3 7 4 4 4 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 19 20 6 6 16 17 18 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 165.7604 -13.963 -73.6942 106.5824 50.4349 -129.2885 75.9085 -102.5724 -44.778 136.7411 -169.0626 12.4565 168.5098 -11.7074 -11.7638 168.019 1.1172 -179.5957 -178.5824 0.7047 178.1491 -1.6327 60.285 -61.319 179.5241 -178.1441 1.9291 0.339 -179.5877 178.5137 -1.8212 0.0126 179.6778 -0.4857 179.9041 179.441 -0.1693 0.2789 -179.5483 179.888 0.0607 0.0721 -179.8518 179.8992 -0.0247 -0.2177 -179.8807 179.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0464028766 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.11490319999996 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.6485,1.7776,.2926;-2.0673,.5227,.3918;-1.0288,.4626,1.5038;-.3594,-.8329,1.8146;.5715,-.8959,2.805;1.2518,-2.0312,3.2024;-.6595,-1.8357,1.1814;-.7163,1.5624,2.2141;-1.453,.1782,-.9432;-.4276,.978,-1.479;.1398,.6627,-2.7173;-.3106,-.4509,-3.4309;-1.3299,-1.2508,-2.9076;-1.9009,-.9392,-1.6696;-2.8769,-.1949,.6476;2.3414,-1.865,3.0756;.9611,-2.9316,2.6203;1.0426,-2.2224,4.2751;-1.184,2.5213,2.0182;.0196,1.5317,3.0114;-.0697,1.8448,-.9372;.9285,1.2824,-3.124;.1295,-.6935,-4.3895;-1.6782,-2.1128,-3.4618;-2.69,-1.5697,-1.2794; 0.000000 1.386481 0.000000 2.412471 1.522795 0.000000 3.790935 2.603665 1.490921 0.000000 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5.686864 4.386981 3.154265 2.035879 1.109398 3.548819 4.673166 5.892592 6.041007 6.692821 7.167075 7.046505 6.432027 5.992908 0.000000 6.373687 5.105863 4.089777 2.607174 2.080843 1.110904 2.428541 4.814031 5.310118 5.832427 6.487160 6.662400 6.215342 5.528476 5.109966 1.802767 0.000000 6.744250 5.682224 4.379455 3.154460 2.035402 1.109512 3.552144 4.654728 6.262751 6.746377 7.617932 8.021955 7.626487 6.756531 5.712490 1.803711 1.802228 0.000000 2.382362 2.723955 2.127717 3.460105 3.921513 5.297275 4.467534 1.084721 3.785818 3.896673 5.256594 6.268114 6.205932 5.107743 3.481677 5.725911 5.890525 5.705663 0.000000 3.817266 3.497992 2.124848 2.677209 2.498080 3.774780 3.892231 1.085426 4.431657 4.546426 5.795485 6.748541 6.678165 5.630789 4.118088 4.114847 4.578235 4.091066 1.847867 0.000000 2.857849 2.739486 2.964668 3.850514 4.682604 5.822927 4.287522 3.229363 2.165905 1.083044 2.147086 3.398063 3.879898 3.411837 3.814783 5.973143 6.044201 6.704329 3.230148 3.962024 0.000000 4.971259 4.681117 5.091183 5.524739 6.326583 7.149005 5.548081 5.592824 3.412701 2.153587 1.082358 2.152660 3.400640 3.880238 5.557750 7.094890 7.124294 8.188039 5.695635 6.207401 2.468782 0.000000 5.978700 5.400481 6.116290 6.224821 7.210868 7.790122 5.741253 7.029375 3.891097 3.402259 2.153044 1.082340 2.153212 3.402987 5.887182 7.873512 7.405217 8.845703 7.288245 7.728947 4.289626 2.478695 0.000000 5.492885 4.684770 5.631286 5.587204 6.768593 7.280301 4.761665 6.829976 3.412134 3.879272 3.400426 2.152466 1.082346 2.153780 4.690655 7.678216 6.680365 8.202049 7.193704 7.620167 4.962232 4.293760 2.478456 0.000000 3.698265 2.749316 3.825730 3.943000 5.270057 5.986464 3.201434 5.090264 2.167621 3.413101 3.880606 3.397352 2.145374 1.082840 2.374531 6.660916 5.512976 6.723903 5.466136 5.947427 4.317690 4.962949 4.288334 2.466066 0.000000 1.0209041 0.4730109 0.3890064 -10.24083 -10.22824 -10.20867 -10.20571 -10.19643 -10.19600 -10.19485 -10.19429 -10.19364 -1.21640 -1.11469 -1.02724 -0.86335 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0.66751 0.67719 0.68765 0.69265 0.71481 0.71616 0.72119 0.72647 0.73770 0.74468 0.75000 0.75466 0.75814 0.78279 0.79159 0.79761 0.80913 0.81295 0.83592 0.84398 0.86633 0.87670 0.88746 0.90361 0.91519 0.93341 0.93968 0.94311 0.96444 0.97683 0.99798 1.01591 1.02338 1.03640 1.07111 1.07425 1.09856 1.10835 1.12728 1.13387 1.14529 1.16078 1.16912 1.17986 1.21295 1.22939 1.23999 1.26057 1.26666 1.26940 1.28744 1.31284 1.32794 1.33829 1.36230 1.37181 1.37785 1.39391 1.40105 1.41280 1.42251 1.44234 1.45465 1.45970 1.46882 1.50033 1.54497 1.55520 1.58169 1.60407 1.63252 1.67862 1.68577 1.70909 1.71619 1.73922 1.75172 1.76781 1.79296 1.80031 1.83007 1.84678 1.86935 1.88405 1.89561 1.91094 1.91676 1.92736 1.95576 1.95996 1.98425 1.98888 1.99893 2.00853 2.01141 2.02734 2.03366 2.03388 2.04410 2.05794 2.07111 2.07773 2.08034 2.09359 2.11206 2.12178 2.15256 2.17045 2.20334 2.24757 2.27120 2.28390 2.29438 2.30395 2.35596 2.39228 2.39601 2.39976 2.40749 2.42322 2.43563 2.45934 2.47532 2.48525 2.49330 2.49647 2.53644 2.53983 2.54527 2.55937 2.57654 2.59244 2.60375 2.61030 2.62639 2.63491 2.65198 2.66886 2.71371 2.72803 2.74408 2.75871 2.80506 2.82373 2.84691 2.85616 2.86753 2.89367 2.90855 2.99031 3.06011 3.07096 3.07728 3.17690 3.19000 3.21332 3.22823 3.26340 3.28572 3.29922 3.35066 3.39796 3.40613 3.42527 3.45593 3.47384 3.53811 3.61039 3.90385 4.22769 4.30959 4.31550 4.34192 4.41125 4.46352 4.50233 4.51949 4.58701 4.60193 4.70429 4.73404 4.86711 6.55089 2.1499 -0.1771 1.6224 2.6992 -81.9551 -81.7892 -69.1261 3.4933 0.9789 0.7106 -4.3316 -4.1657 8.4974 3.4933 0.9789 0.7106 188.4752 47.3470 -0.7077 74.5722 -9.5393 5.6595 80.0166 -10.0191 6.8019 -20.4317 -936.4510 -847.9974 -2276.7211 149.6240 -174.6165 96.7578 92.7137 -173.1023 73.5044 -306.9369 -563.6353 -475.9193 23.7338 -28.3258 28.8181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.11490319999996 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.8393,1.4549,.3521;-2.0496,.2655,.4086;-1.0621,.4011,1.5438;-.4089,-.8813,1.9303;.6334,-.7205,2.7604;1.2858,-1.9302,3.2066;-.7908,-1.9715,1.5314;-.795,1.5597,2.157;-1.4065,.062,-.943;-.3088,.8372,-1.3398;.2511,.6648,-2.6066;-.2756,-.2906,-3.4822;-1.3678,-1.069,-3.0888;-1.9319,-.8904,-1.8234;-2.7504,-.5462,.6132;1.6805,-2.4856,2.3531;.5854,-2.5556,3.765;2.0972,-1.5978,3.8534;-1.3034,2.4731,1.8685;-.0735,1.6128,2.964;.1076,1.5731,-.6586;1.1008,1.2702,-2.9081;.1656,-.4289,-4.465;-1.7787,-1.8136,-3.764;-2.7797,-1.4951,-1.5136; 0.000000 1.428769 0.000000 2.385086 1.510616 0.000000 3.722267 2.514491 1.490228 0.000000 4.753056 3.701552 2.369195 1.342106 0.000000 6.051684 4.875919 3.703076 2.366640 1.445000 0.000000 4.162533 2.801648 2.388064 1.222049 2.259126 2.668388 0.000000 2.729027 2.511098 1.337800 2.481722 2.757480 4.196490 3.586131 0.000000 2.381257 1.510562 2.533260 3.184457 4.299814 5.332557 3.261350 3.496682 0.000000 3.106070 2.532612 3.012079 3.695520 4.486180 5.556160 4.045304 3.603609 1.401192 0.000000 4.350734 3.813674 4.361172 4.838370 5.556116 6.449691 5.015816 4.958562 2.424578 1.395719 0.000000 4.931681 4.312179 5.133977 5.446314 6.323118 7.061666 5.312906 5.957714 2.801961 2.421385 1.398891 0.000000 4.513874 3.804943 4.869825 5.113340 6.191894 6.885907 4.742733 5.895452 2.425933 2.795364 2.420582 1.397677 0.000000 3.325171 2.516346 3.709769 4.050936 5.255571 6.061013 3.704775 4.810326 1.399418 2.419330 2.792418 2.419665 1.396892 0.000000 2.020017 1.091782 2.147943 2.707365 4.011356 4.993198 2.591224 3.262174 2.144252 3.419018 4.565398 4.791923 3.986186 2.593353 0.000000 6.321373 5.026247 4.063294 2.667966 2.092389 1.092202 2.654555 4.746713 5.184947 5.351239 6.047086 6.534174 6.396331 5.747783 5.140158 0.000000 6.281691 5.115349 4.048493 2.675403 2.092634 1.092494 2.687725 4.628907 5.743164 6.194291 7.147031 7.641559 7.280042 6.351321 5.009844 1.788180 0.000000 6.778399 5.703885 4.394496 3.239150 2.026585 1.089572 3.724489 4.605704 6.167314 6.219895 7.089384 7.819872 7.776885 6.997150 5.924869 1.792445 1.791925 0.000000 2.386422 2.749801 2.111136 3.472216 3.840061 5.280502 4.486727 1.084485 3.705174 3.736100 5.070790 6.109377 6.093029 5.033726 3.575756 5.807582 5.696720 5.663637 0.000000 3.807472 3.500045 2.112539 2.720583 2.446481 3.802478 3.926037 1.083872 4.409821 4.379468 5.660050 6.724434 6.745654 5.713095 4.165801 4.499629 4.295485 3.976256 1.858307 0.000000 3.117615 2.738964 2.755388 3.604621 4.150517 5.348002 4.262261 2.956767 2.157909 1.085770 2.154161 3.404867 3.881118 3.403700 3.778501 5.293180 6.069810 5.862710 3.030997 3.627363 0.000000 5.117383 4.683466 5.025213 5.506216 6.026074 6.904104 5.813384 5.416021 3.407035 2.152671 1.086013 2.158766 3.405637 3.878428 5.525476 6.490192 7.709249 7.411886 5.481136 5.998178 2.477607 0.000000 5.981868 5.398279 6.188837 6.437004 7.246444 7.897033 6.265062 6.980575 3.888073 3.405153 2.158032 1.086116 2.157527 3.404492 5.857055 7.280921 8.510695 8.619371 7.119875 7.708199 4.301182 2.487079 0.000000 5.361946 4.669804 5.795784 5.930531 7.041423 7.615449 5.389093 6.885159 3.408054 3.881306 3.406212 2.158319 1.085954 2.154464 4.659450 7.059519 7.926232 8.549536 7.094147 7.740471 4.967052 4.305146 2.487814 0.000000 3.490950 2.706984 3.986611 4.225885 5.524169 6.244853 3.668066 5.171455 2.153114 3.402243 3.878844 3.405391 2.157840 1.086435 2.329051 5.985454 6.349143 7.252551 5.418900 6.085381 4.298960 4.964849 4.303750 2.483496 0.000000 1.0506710 0.4536967 0.3921971 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= 319 319 319 319 319 MxSgAt= 25 MxSgA2= 25. 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. NBasis= 321 RedAO= T EigKep= 2.55D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 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= 320 320 320 320 320 MxSgAt= 25 MxSgA2= 25. 1 8.45821565e-01 -6.96629168e-02 6.38298300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 9 6 6 6 8 6 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002806733 0.014092762 0.007076358 0.006069189 -0.038560665 0.001095137 0.012166681 0.026022630 0.024185316 -0.000437749 -0.032394550 -0.008832157 -0.025048332 0.060027237 -0.009459290 0.014759939 -0.040632855 0.003622065 -0.001885901 -0.002685476 -0.000918894 0.000255750 -0.002326104 -0.001330242 -0.000317842 -0.004404382 -0.010335042 -0.002383071 -0.004291321 -0.000795772 -0.003333350 -0.000916402 0.002475602 -0.000729136 -0.000285200 0.001290773 0.000894400 0.002957502 0.002574950 0.003405081 0.005577354 -0.001262975 0.006155758 0.007102952 -0.005509143 -0.009316341 -0.000114949 0.000773998 0.001684171 0.009328886 0.004465147 0.001207656 0.002775313 -0.008847192 -0.000984255 -0.000477377 -0.000708886 0.000087770 -0.001105773 -0.000796023 0.000062993 0.001253142 0.002398502 0.001769968 0.001794018 -0.000545256 0.001178685 -0.000649458 -0.002332401 -0.001126376 -0.002109028 -0.000941479 -0.001328956 0.000021742 0.002656907 0.060027237 0.012228773 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -676.175221673762 -676.175225210903 -0.000003537141 -676.175225186095 0.000000024808 -676.175225252159 -0.000000066064 -676.175225252887 -0.000000000727 -676.175225253526 -0.000000000639 -676.175225253486 0.000000000040 -676.175225253595 -0.000000000110 -676.175225253554 0.000000000042 -676.175225254 9 6.699200337988e+02 -3.309535341386e+03 1.097724333264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1352502577. IVT= 320893 IEndB= 320893 NGot= 4026531840 MDV= 2690722227 LenX= 2690722227 LenY= 2690618745 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT30425.800S 2024-11-27T12:59:28.000 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 F C C C O C O C C C C C C C H H H H H H H H H H H -0.327180 0.270511 0.351444 -0.073476 -0.321299 -0.195678 -0.478702 -0.320182 0.180292 -0.194683 -0.376098 -0.078015 -0.165815 -0.052380 0.164182 0.164317 0.173879 0.163849 0.175767 0.184653 0.153459 0.153791 0.151122 0.153516 0.142727 0.00000 -10.23878 -10.22184 -10.20704 -10.20681 -10.19855 -10.19823 -10.19805 -10.19704 -10.19680 -1.19368 -1.11568 -1.02715 -0.86695 -0.82725 -0.77084 -0.75170 -0.72873 -0.69361 -0.62722 -0.61279 -0.59506 -0.55750 -0.52921 -0.52054 -0.49840 -0.48848 -0.48372 -0.47567 -0.46362 -0.44536 -0.44106 -0.42393 -0.42286 -0.40797 -0.40404 -0.38221 -0.37193 -0.36393 -0.36182 -0.34476 -0.33994 -0.31479 -0.29110 -0.28594 -0.26022 -0.25856 -0.05981 -0.02719 -0.01521 0.00691 0.01898 0.02334 0.02564 0.03933 0.04114 0.04495 0.05147 0.05369 0.05958 0.06218 0.06880 0.07872 0.08155 0.08469 0.08669 0.09447 0.10425 0.10920 0.11926 0.12239 0.12392 0.13046 0.13796 0.14491 0.14585 0.14890 0.15988 0.16063 0.16499 0.17259 0.17307 0.17990 0.18670 0.18952 0.19380 0.19882 0.20460 0.20996 0.21161 0.21918 0.22140 0.22394 0.22421 0.23257 0.24129 0.24350 0.24795 0.25601 0.25919 0.26236 0.26711 0.27104 0.28160 0.28387 0.28743 0.29625 0.30118 0.30520 0.30909 0.31669 0.32047 0.33255 0.33365 0.34516 0.35019 0.35613 0.36206 0.37774 0.38049 0.39058 0.39865 0.40573 0.42085 0.42521 0.43767 0.44714 0.46492 0.48891 0.52829 0.54746 0.58154 0.61099 0.66150 0.67363 0.68393 0.69085 0.69881 0.70898 0.72295 0.72481 0.72679 0.73620 0.73968 0.75191 0.75606 0.76814 0.78035 0.78574 0.79842 0.81088 0.81907 0.82971 0.84348 0.85866 0.87221 0.89068 0.90097 0.90936 0.92395 0.93194 0.94811 0.97248 0.98748 0.99715 1.01730 1.02150 1.04087 1.05094 1.06720 1.09471 1.10627 1.12518 1.12926 1.14608 1.14983 1.16332 1.18302 1.19775 1.21421 1.23958 1.24510 1.26807 1.28845 1.29085 1.31602 1.33434 1.34061 1.34873 1.36542 1.37510 1.39308 1.40497 1.40946 1.41744 1.43087 1.45256 1.46085 1.47734 1.49668 1.50545 1.55124 1.59830 1.62202 1.65564 1.68475 1.70023 1.71257 1.72124 1.75200 1.75810 1.77742 1.78927 1.81041 1.83033 1.85259 1.87187 1.89080 1.90394 1.91367 1.92073 1.92291 1.95053 1.95873 1.96209 1.96910 1.98435 1.98705 2.00373 2.01824 2.02530 2.03069 2.04227 2.04386 2.06223 2.07064 2.08894 2.09804 2.11667 2.12039 2.15490 2.17553 2.20425 2.25099 2.26244 2.28006 2.29163 2.30114 2.35295 2.38658 2.38854 2.39829 2.41333 2.42327 2.43644 2.46372 2.47397 2.48191 2.48896 2.50076 2.52777 2.54186 2.55530 2.57090 2.58858 2.60110 2.60493 2.61829 2.63305 2.64727 2.65568 2.70858 2.71447 2.74149 2.74686 2.75941 2.80154 2.81450 2.82939 2.85714 2.86066 2.87315 2.91031 3.00636 3.04761 3.06928 3.10067 3.18358 3.18374 3.21476 3.24899 3.26527 3.27436 3.29141 3.35273 3.41486 3.42656 3.43747 3.47357 3.48697 3.53647 3.60939 3.90179 4.24996 4.30517 4.31815 4.34991 4.40798 4.47723 4.49637 4.51993 4.57391 4.59467 4.70775 4.76317 4.87439 6.34375 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 F C C C O C O C C C C C C C H H H H H H H H H H H -0.357160 0.187272 0.289602 0.049082 -0.309486 -0.185094 -0.486915 -0.381470 0.394100 -0.191472 -0.502423 -0.066132 -0.180576 -0.072465 0.160596 0.175757 0.173780 0.169233 0.177549 0.184342 0.155268 0.156068 0.154274 0.156143 0.150126 0.00000 1.19978700e+00 -1.11663881e-01 3.72710106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0496 -0.2838 0.9473 3.2059 -84.0350 -82.9009 -67.0999 3.4099 3.6049 1.2126 -6.0231 -4.8890 10.9120 3.4099 3.6049 1.2126 200.2770 59.6066 -9.3810 76.6137 -10.7916 -1.1293 80.7230 -8.4827 4.2451 -23.0826 -1024.5096 -776.1968 -2283.4714 134.8680 -144.1198 52.5022 109.9199 -129.5087 84.7948 -296.2955 -564.8908 -487.4615 28.7367 -21.6496 21.2777 0 -676.1752253 7.756E-9 8.746E-6 -4.4780224,-3.634816,8.1128385,2.53521,2.6801729,0.9015392 C01 [X(C11H11F1O2)] 1.199787 -0.1116639 0.3727101 -0.000014453 0.000007788 0.000003536 0.000015529 -0.000035390 0.000009463 -0.000005260 0.000015833 0.000000006 -0.000000614 -0.000011476 -0.000003059 0.000017362 -0.000022756 0.000005895 -0.000008242 0.000031454 -0.000014299 0.000009487 0.000003818 -0.000001291 -0.000001749 -0.000006136 -0.000002657 -0.000005222 0.000005264 -0.000006136 -0.000003521 0.000003604 0.000001102 -0.000004150 0.000002869 -0.000000966 -0.000001061 0.000006627 0.000000185 0.000000558 0.000002198 0.000000987 -0.000003362 -0.000004182 0.000003608 -0.000002147 -0.000004026 0.000001483 0.000010611 0.000001220 -0.000003589 0.000011970 -0.000004795 -0.000000741 0.000008356 0.000002834 -0.000002333 -0.000009693 -0.000004823 0.000004016 -0.000005533 -0.000003607 0.000003899 -0.000006645 0.000002787 0.000002874 -0.000007113 0.000009037 0.000000551 -0.000003834 0.000007383 -0.000000998 0.000001769 0.000000359 -0.000001150 0.000006956 -0.000005885 -0.000000385 183.11490319999996 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.8393,1.4549,.3521;-2.0496,.2655,.4086;-1.0622,.4011,1.5438;-.4089,-.8813,1.9303;.6334,-.7205,2.7604;1.2858,-1.9302,3.2066;-.7908,-1.9715,1.5314;-.795,1.5597,2.157;-1.4065,.062,-.943;-.3088,.8372,-1.3398;.2511,.6648,-2.6066;-.2756,-.2906,-3.4822;-1.3678,-1.069,-3.0888;-1.9319,-.8904,-1.8234;-2.7504,-.5462,.6132;1.6805,-2.4856,2.3531;.5854,-2.5556,3.765;2.0972,-1.5978,3.8534;-1.3034,2.4731,1.8685;-.0735,1.6128,2.964;.1076,1.5731,-.6586;1.1008,1.2702,-2.9081;.1656,-.4289,-4.465;-1.7787,-1.8136,-3.764;-2.7797,-1.4951,-1.5136; Gaussian 09 GINC-G2NODEN16 G23BLIMBURG Allyl F ES64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+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 0 183.11490319999996 AuxInfo=1/0/N:8,6,12,11,13,10,14,3,9,2,4,1,7,5/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1/rA:25nFCC3C3OCO1C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s3;s2;s9;s10;s11;s12;s9s13;s2;s6;s6;s6;s8;s8;s10;s11;s12;s13;s14;/rC:-2.8393,1.4549,.3521;-2.0496,.2655,.4086;-1.0621,.4011,1.5438;-.4089,-.8813,1.9303;.6334,-.7205,2.7604;1.2858,-1.9302,3.2066;-.7908,-1.9715,1.5314;-.795,1.5597,2.157;-1.4065,.062,-.943;-.3088,.8372,-1.3398;.2511,.6648,-2.6066;-.2756,-.2906,-3.4822;-1.3678,-1.069,-3.0888;-1.9319,-.8904,-1.8234;-2.7504,-.5462,.6132;1.6805,-2.4856,2.3531;.5854,-2.5556,3.765;2.0972,-1.5978,3.8534;-1.3034,2.4731,1.8685;-.0735,1.6128,2.964;.1076,1.5731,-.6586;1.1008,1.2702,-2.9081;.1656,-.4289,-4.465;-1.7787,-1.8136,-3.764;-2.7797,-1.4951,-1.5136; Allyl F Redundant internal coordinates found in file. 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 19 12 12 12 16 12 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -6.7500000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3302140.1.iqtc04.q/Gau-12878.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 1 2 2 2 3 3 4 4 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 9 15 4 8 5 7 6 16 17 18 19 20 10 14 11 21 12 22 13 23 14 24 25 1.4288 1.5106 1.5106 1.0918 1.4902 1.3378 1.3421 1.222 1.445 1.0922 1.0925 1.0896 1.0845 1.0839 1.4012 1.3994 1.3957 1.0858 1.3989 1.086 1.3977 1.0861 1.3969 1.086 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 3 3 9 2 2 4 3 3 5 4 5 5 5 16 16 17 3 3 19 2 2 10 9 9 11 10 10 12 11 11 13 12 12 14 9 9 13 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 9 15 9 15 15 4 8 8 5 7 7 6 16 17 18 17 18 18 19 20 20 10 14 14 11 21 21 12 22 22 13 23 23 14 24 24 13 25 25 108.4385 108.1863 105.7549 113.9643 110.2136 109.9244 113.8422 123.5531 122.6041 113.4379 123.0928 123.4689 116.1876 110.3401 110.3419 105.318 109.8704 110.4813 110.4113 120.9221 121.1088 117.9653 120.8224 119.6551 119.5052 120.1953 119.8471 119.9575 120.0969 119.7987 120.1032 119.8922 120.0262 120.0814 119.9588 120.1687 119.8725 120.3499 119.4968 120.1525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1 1 9 9 15 15 1 1 3 3 15 15 2 2 8 8 2 2 4 4 3 7 4 4 4 2 2 14 14 2 2 10 10 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 6 6 6 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 8 4 8 4 8 10 14 10 14 10 14 5 7 5 7 19 20 19 20 6 6 16 17 18 11 21 11 21 13 25 13 25 12 22 12 22 13 23 13 23 14 24 14 24 9 25 9 25 165.7604 -13.963 -73.6942 106.5824 50.4349 -129.2885 75.9085 -102.5724 -44.778 136.7411 -169.0626 12.4565 168.5098 -11.7074 -11.7638 168.019 1.1172 -179.5957 -178.5824 0.7047 178.1491 -1.6327 60.285 -61.319 179.5241 -178.1441 1.9291 0.339 -179.5877 178.5137 -1.8212 0.0126 179.6778 -0.4857 179.9041 179.441 -0.1693 0.2789 -179.5483 179.888 0.0607 0.0721 -179.8518 179.8992 -0.0247 -0.2177 -179.8807 179.7064 0.0435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00208 0.00262 0.00848 0.01430 0.01557 0.01713 0.01742 0.01813 0.02037 0.02348 0.02496 0.02647 0.02849 0.02872 0.02971 0.04337 0.05275 0.06813 0.08169 0.08378 0.08452 0.10196 0.10330 0.10754 0.11318 0.11818 0.12043 0.12257 0.12689 0.12739 0.17482 0.18226 0.18583 0.18751 0.18968 0.19380 0.19545 0.20542 0.20619 0.21083 0.22496 0.24226 0.25901 0.28155 0.29143 0.31548 0.33973 0.34216 0.34411 0.35019 0.35567 0.35859 0.36034 0.36115 0.36225 0.36379 0.36494 0.36919 0.36996 0.39972 0.41422 0.41804 0.46716 0.46744 0.46857 0.51035 0.61935 0.82814 Angle between quadratic step and forces= 82.37 degrees. 1 2 0.00089917 0.00000037 0.00000022 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.69998 2.85465 2.85455 2.06317 2.81612 2.52808 2.53621 2.30934 2.73065 2.06396 2.06451 2.05899 2.04938 2.04822 2.64787 2.64452 2.63753 2.05181 2.64352 2.05227 2.64123 2.05246 2.63974 2.05216 2.05306 1.89261 1.88821 1.84577 1.98905 1.92359 1.91854 1.98692 2.15641 2.13984 1.97986 2.14838 2.15494 2.02786 1.92580 1.92583 1.83815 1.91760 1.92826 1.92704 2.11049 2.11375 2.05888 2.10875 2.08838 2.08576 2.09780 2.09173 2.09365 2.09609 2.09088 2.09620 2.09251 2.09485 2.09582 2.09368 2.09734 2.09217 2.10050 2.08561 2.09706 2.89306 -0.24370 -1.28621 1.86021 0.88026 -2.25651 1.32485 -1.79023 -0.78152 2.38658 -2.95070 0.21741 2.94105 -0.20433 -0.20532 2.93248 0.01950 -3.13454 -3.11685 0.01230 3.10929 -0.02850 1.05217 -1.07022 3.13329 -3.10920 0.03367 0.00592 -3.13440 3.11565 -0.03179 0.00022 3.13597 -0.00848 3.13992 3.13184 -0.00295 0.00487 -3.13371 3.13964 0.00106 0.00126 -3.13901 3.13983 -0.00043 -0.00380 -3.13951 3.13647 0.00076 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00011 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00003 -0.00004 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00010 0.00000 0.00005 0.00009 0.00013 -0.00107 -0.00126 -0.00100 -0.00119 -0.00108 -0.00127 -0.00005 -0.00004 -0.00009 -0.00008 0.00003 -0.00006 0.00007 -0.00001 -0.00009 -0.00010 -0.00018 -0.00019 -0.00017 -0.00014 -0.00012 0.00005 0.00007 0.00014 0.00007 -0.00004 -0.00012 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00008 0.00001 0.00008 0.00007 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00011 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00005 0.00003 -0.00004 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00010 0.00000 0.00005 0.00009 0.00013 -0.00107 -0.00126 -0.00100 -0.00119 -0.00108 -0.00127 -0.00005 -0.00004 -0.00009 -0.00008 0.00003 -0.00006 0.00007 -0.00001 -0.00009 -0.00010 -0.00018 -0.00019 -0.00017 -0.00014 -0.00012 0.00005 0.00007 0.00014 0.00007 -0.00004 -0.00012 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00008 0.00001 0.00008 2.70006 2.85464 2.85455 2.06316 2.81615 2.52806 2.53622 2.30932 2.73055 2.06397 2.06453 2.05900 2.04938 2.04822 2.64788 2.64450 2.63752 2.05182 2.64353 2.05227 2.64122 2.05246 2.63975 2.05216 2.05305 1.89257 1.88820 1.84574 1.98902 1.92364 1.91860 1.98687 2.15644 2.13986 1.97988 2.14837 2.15493 2.02789 1.92585 1.92588 1.83818 1.91756 1.92823 1.92699 2.11049 2.11373 2.05890 2.10869 2.08842 2.08578 2.09780 2.09171 2.09368 2.09608 2.09089 2.09620 2.09252 2.09486 2.09581 2.09368 2.09734 2.09216 2.10049 2.08564 2.09705 2.89312 -0.24360 -1.28620 1.86026 0.88034 -2.25638 1.32378 -1.79149 -0.78252 2.38539 -2.95178 0.21614 2.94101 -0.20437 -0.20541 2.93240 0.01953 -3.13459 -3.11678 0.01229 3.10920 -0.02860 1.05199 -1.07041 3.13311 -3.10934 0.03355 0.00597 -3.13432 3.11579 -0.03172 0.00018 3.13585 -0.00850 3.13990 3.13179 -0.00300 0.00485 -3.13372 3.13962 0.00105 0.00129 -3.13898 3.13985 -0.00042 -0.00380 -3.13943 3.13648 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.002905 0.000899 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.238345e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 25 25 25 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) -0.0464807042 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.428769 0.000000 2.385086 1.510616 0.000000 3.722267 2.514491 1.490228 0.000000 4.753056 3.701552 2.369195 1.342106 0.000000 6.051684 4.875919 3.703076 2.366640 1.445000 0.000000 4.162533 2.801648 2.388064 1.222049 2.259126 2.668388 0.000000 2.729027 2.511098 1.337800 2.481722 2.757480 4.196490 3.586131 0.000000 2.381257 1.510562 2.533260 3.184457 4.299814 5.332557 3.261350 3.496682 0.000000 3.106070 2.532612 3.012079 3.695520 4.486180 5.556160 4.045304 3.603609 1.401192 0.000000 4.350734 3.813674 4.361172 4.838370 5.556116 6.449691 5.015816 4.958562 2.424578 1.395719 0.000000 4.931681 4.312179 5.133977 5.446314 6.323118 7.061666 5.312906 5.957714 2.801961 2.421385 1.398891 0.000000 4.513874 3.804943 4.869825 5.113340 6.191894 6.885907 4.742733 5.895452 2.425933 2.795364 2.420582 1.397677 0.000000 3.325171 2.516346 3.709769 4.050936 5.255571 6.061013 3.704775 4.810326 1.399418 2.419330 2.792418 2.419665 1.396892 0.000000 2.020017 1.091782 2.147943 2.707365 4.011356 4.993198 2.591224 3.262174 2.144252 3.419018 4.565398 4.791923 3.986186 2.593353 0.000000 6.321373 5.026247 4.063294 2.667966 2.092389 1.092202 2.654555 4.746713 5.184947 5.351239 6.047086 6.534174 6.396331 5.747783 5.140158 0.000000 6.281691 5.115349 4.048493 2.675403 2.092634 1.092494 2.687725 4.628907 5.743164 6.194291 7.147031 7.641559 7.280042 6.351321 5.009844 1.788180 0.000000 6.778399 5.703885 4.394496 3.239150 2.026585 1.089572 3.724489 4.605704 6.167314 6.219895 7.089384 7.819872 7.776885 6.997150 5.924869 1.792445 1.791925 0.000000 2.386422 2.749801 2.111136 3.472216 3.840061 5.280502 4.486727 1.084485 3.705174 3.736100 5.070790 6.109377 6.093029 5.033726 3.575756 5.807582 5.696720 5.663637 0.000000 3.807472 3.500045 2.112539 2.720583 2.446481 3.802478 3.926037 1.083872 4.409821 4.379468 5.660050 6.724434 6.745654 5.713095 4.165801 4.499629 4.295485 3.976256 1.858307 0.000000 3.117615 2.738964 2.755388 3.604621 4.150517 5.348002 4.262261 2.956767 2.157909 1.085770 2.154161 3.404867 3.881118 3.403700 3.778501 5.293180 6.069810 5.862710 3.030997 3.627363 0.000000 5.117383 4.683466 5.025213 5.506216 6.026074 6.904104 5.813384 5.416021 3.407035 2.152671 1.086013 2.158766 3.405637 3.878428 5.525476 6.490192 7.709249 7.411886 5.481136 5.998178 2.477607 0.000000 5.981868 5.398279 6.188837 6.437004 7.246444 7.897033 6.265062 6.980575 3.888073 3.405153 2.158032 1.086116 2.157527 3.404492 5.857055 7.280921 8.510695 8.619371 7.119875 7.708199 4.301182 2.487079 0.000000 5.361946 4.669804 5.795784 5.930531 7.041423 7.615449 5.389093 6.885159 3.408054 3.881306 3.406212 2.158319 1.085954 2.154464 4.659450 7.059519 7.926232 8.549536 7.094147 7.740471 4.967052 4.305146 2.487814 0.000000 3.490950 2.706984 3.986611 4.225885 5.524169 6.244853 3.668066 5.171455 2.153114 3.402243 3.878844 3.405391 2.157840 1.086435 2.329051 5.985454 6.349143 7.252551 5.418900 6.085381 4.298960 4.964849 4.303750 2.483496 0.000000 1.0506710 0.4536967 0.3921971 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. NBasis= 321 RedAO= T EigKep= 2.55D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 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= 320 320 320 320 320 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -676.175225253532 -676.175225254 1 6.699200335967e+02 -3.309535339389e+03 1.097724331469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1352502577. IVT= 320893 IEndB= 320893 NGot= 4026531840 MDV= 2690722227 LenX= 2690722227 LenY= 2690618745 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. MDV= 4026531265 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1352192394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.77D-14 1.28D-09 XBig12= 1.37D+02 5.89D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.77D-14 1.28D-09 XBig12= 2.18D+01 9.88D-01. 75 vectors produced by pass 2 Test12= 1.77D-14 1.28D-09 XBig12= 2.34D-01 6.04D-02. 75 vectors produced by pass 3 Test12= 1.77D-14 1.28D-09 XBig12= 7.37D-04 2.61D-03. 75 vectors produced by pass 4 Test12= 1.77D-14 1.28D-09 XBig12= 1.34D-06 1.23D-04. 66 vectors produced by pass 5 Test12= 1.77D-14 1.28D-09 XBig12= 2.17D-09 4.86D-06. 14 vectors produced by pass 6 Test12= 1.77D-14 1.28D-09 XBig12= 2.63D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 1.77D-14 1.28D-09 XBig12= 4.72D-15 8.70D-09. 3 vectors produced by pass 8 Test12= 1.77D-14 1.28D-09 XBig12= 4.53D-16 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.862 17.578 178.064 -1.622 26.481 192.882 180.740 33.023 214.681 -5.114 37.340 208.143 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT7634.600S 2024-11-27T13:10:11.000 -10.23878 -10.22184 -10.20704 -10.20681 -10.19855 -10.19823 -10.19805 -10.19704 -10.19680 -1.19368 -1.11568 -1.02715 -0.86695 -0.82725 -0.77084 -0.75170 -0.72873 -0.69361 -0.62722 -0.61279 -0.59506 -0.55750 -0.52921 -0.52054 -0.49840 -0.48848 -0.48372 -0.47567 -0.46362 -0.44536 -0.44106 -0.42393 -0.42286 -0.40797 -0.40404 -0.38221 -0.37193 -0.36393 -0.36182 -0.34476 -0.33994 -0.31479 -0.29110 -0.28594 -0.26022 -0.25856 -0.05981 -0.02719 -0.01521 0.00691 0.01898 0.02334 0.02564 0.03933 0.04114 0.04495 0.05147 0.05369 0.05958 0.06218 0.06880 0.07872 0.08155 0.08469 0.08669 0.09447 0.10425 0.10920 0.11926 0.12239 0.12392 0.13046 0.13796 0.14491 0.14585 0.14890 0.15988 0.16063 0.16499 0.17259 0.17307 0.17990 0.18670 0.18952 0.19380 0.19882 0.20460 0.20996 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1.83033 1.85259 1.87187 1.89080 1.90394 1.91367 1.92073 1.92291 1.95053 1.95873 1.96209 1.96910 1.98435 1.98705 2.00373 2.01824 2.02530 2.03069 2.04227 2.04386 2.06223 2.07064 2.08894 2.09804 2.11667 2.12039 2.15490 2.17553 2.20425 2.25099 2.26244 2.28006 2.29163 2.30114 2.35295 2.38658 2.38854 2.39829 2.41333 2.42327 2.43644 2.46372 2.47397 2.48191 2.48896 2.50076 2.52777 2.54186 2.55530 2.57090 2.58858 2.60110 2.60493 2.61829 2.63305 2.64727 2.65568 2.70858 2.71447 2.74149 2.74686 2.75941 2.80154 2.81450 2.82939 2.85714 2.86066 2.87315 2.91031 3.00636 3.04761 3.06928 3.10067 3.18358 3.18374 3.21476 3.24899 3.26527 3.27436 3.29141 3.35273 3.41486 3.42656 3.43747 3.47357 3.48697 3.53647 3.60939 3.90179 4.24996 4.30517 4.31815 4.34991 4.40798 4.47723 4.49637 4.51993 4.57391 4.59467 4.70775 4.76317 4.87439 6.34375 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 F C C C O C O C C C C C C C H H H H H H H H H H H -0.357160 0.187272 0.289602 0.049082 -0.309486 -0.185094 -0.486915 -0.381470 0.394100 -0.191472 -0.502423 -0.066132 -0.180576 -0.072465 0.160596 0.175757 0.173780 0.169233 0.177549 0.184342 0.155268 0.156068 0.154274 0.156143 0.150126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F C C C O C O C C C C C C C -0.357160 0.347869 0.289602 0.049082 -0.309486 0.333677 -0.486915 -0.019578 0.394100 -0.036204 -0.346355 0.088142 -0.024433 0.077661 0.00000 1.19978672e+00 -1.11663768e-01 3.72710268e-01 1.55862321e+02 1.75777045e+01 1.78064378e+02 -1.62207463e+00 2.64808311e+01 1.92881619e+02 -21.4669 -14.7398 -8.4582 -0.0006 0.0006 0.0010 18.6520 27.9070 68.6982 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 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