Gaussian 09 GINC-KIMIK2020 CBGUSER 000212752 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.12770319999987 0 1 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17572.inp" -scrdir="/scratch/" chk=000212752.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212752 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 14 15 16 16 16 17 15 7 13 5 10 13 9 14 17 8 18 19 12 14 11 13 11 16 20 15 21 22 17 23 24 25 26 1.3313 1.4622 1.3731 1.3757 1.4155 1.2065 1.3405 1.3573 1.3553 1.4993 1.1083 1.1078 1.4019 1.4107 1.4482 1.4828 1.3723 1.4632 1.073 1.3956 1.0972 1.0975 1.4088 1.1042 1.1044 1.1042 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 3 14 2 2 2 8 8 18 7 7 12 5 5 11 3 3 11 9 9 10 8 8 15 2 2 4 6 6 8 1 1 12 10 10 10 23 23 24 6 6 15 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 10 9 17 8 18 19 18 19 19 12 14 14 11 13 13 11 16 16 10 20 20 15 21 21 4 9 9 8 22 22 12 17 17 23 24 25 24 25 25 15 26 26 117.5865 108.275 107.9279 118.5854 109.6369 100.9054 109.2916 113.6194 112.6345 110.076 120.4957 120.6704 118.8337 110.3055 124.89 124.7888 108.8156 114.8204 136.364 104.6751 125.8559 129.4676 117.3935 120.709 121.8926 123.1053 108.9162 127.9712 123.0544 115.6872 121.258 119.5015 119.0837 121.4147 111.5736 112.1694 111.5576 107.0425 107.1592 107.0415 120.715 116.8942 122.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 13 13 13 7 7 10 5 5 3 3 17 17 14 14 2 2 18 18 19 19 7 7 14 14 7 7 12 12 5 5 13 13 5 5 11 11 3 3 16 16 3 3 3 11 11 11 8 8 21 21 1 1 12 12 2 2 2 2 2 3 3 3 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 7 7 7 13 13 5 10 10 9 9 14 14 17 17 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 15 15 15 15 17 17 17 17 8 18 19 4 9 9 11 16 11 13 8 22 15 26 12 14 12 14 12 14 15 21 15 21 6 22 6 22 10 20 10 20 2 4 2 4 9 20 9 20 23 24 25 23 24 25 1 17 1 17 6 26 6 26 -84.4057 155.464 39.4995 0.6605 179.749 0.2737 -0.2883 179.7836 -0.1619 178.4577 -0.3234 179.4629 -0.1414 179.9595 84.1247 -95.7195 -163.8345 16.3213 -37.8015 142.3542 179.6082 -1.1867 -0.5447 178.6604 -179.4737 0.7516 0.6795 -179.0952 -0.0155 179.5873 -178.6368 0.9659 64.6142 -116.3544 -116.9622 62.0693 0.1825 -179.4004 -179.9119 0.5051 -119.9408 0.1539 120.236 60.1577 -179.7476 -59.6654 -179.9442 0.1105 0.8608 -179.0846 -179.6992 0.1942 0.2463 -179.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6309 LenP2D= 20943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.37D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00725 0.01041 0.01156 0.01511 0.01519 0.01719 0.02005 0.02024 0.02034 0.02051 0.02074 0.02077 0.02093 0.02213 0.02337 0.03211 0.04882 0.06207 0.06972 0.07267 0.07498 0.07609 0.11853 0.12661 0.14081 0.15180 0.15723 0.16000 0.16009 0.16034 0.16053 0.16317 0.19047 0.22742 0.23166 0.23445 0.24007 0.24635 0.24680 0.24993 0.25126 0.25763 0.28020 0.30214 0.32621 0.32824 0.32866 0.33204 0.33234 0.33241 0.33629 0.33961 0.34004 0.34289 0.34849 0.36419 0.36909 0.38801 0.40544 0.40898 0.42888 0.43915 0.44436 0.45598 0.48910 0.51203 0.51788 0.52219 0.53395 0.57157 0.96615 RFO step: Lambda=-2.34728165D-07. 1 2 0.00088811 0.00000055 0.00000049 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.65484 2.84781 2.62111 2.75307 2.66507 2.37545 2.57490 2.57984 2.57728 2.85701 2.07946 2.08548 2.68053 2.68155 2.71696 2.80652 2.61527 2.82582 2.05227 2.65036 2.06752 2.07161 2.66352 2.08665 2.08222 2.08649 2.06916 2.02403 1.91238 1.80559 2.05553 1.94889 1.79188 1.88864 1.94672 1.94828 1.93294 2.11707 2.10399 2.06206 1.97328 2.13754 2.17237 1.89226 2.02822 2.36270 1.84128 2.19705 2.24486 2.04803 2.11690 2.11812 2.17039 1.96274 2.15005 2.16233 2.01889 2.10196 2.08283 2.07893 2.12142 1.93779 1.92239 1.93813 1.89134 1.88046 1.89220 2.11698 2.05458 2.11162 -1.52066 2.67486 0.63032 0.01116 -3.12755 -0.00073 0.00070 3.13991 0.00052 3.13964 0.00127 3.13918 0.00320 -3.13952 1.49635 -1.65756 -2.79310 0.33618 -0.62039 2.50889 3.13772 -0.02117 0.00815 3.13245 -3.13675 0.00869 -0.00709 3.13835 -0.00012 3.14106 -3.13918 0.00199 0.03281 -3.10594 -3.11153 0.03290 -0.00036 -3.14153 -3.13891 0.00311 -2.08139 0.01366 2.11002 1.05698 -3.13115 -1.03479 3.14056 -0.00414 0.01628 -3.12842 3.13678 -0.00365 -0.00171 3.14104 0.00000 0.00002 -0.00008 -0.00009 -0.00001 -0.00006 0.00006 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00008 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00008 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 -0.00001 0.00009 0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00006 0.00001 -0.00002 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00031 0.00013 -0.00016 0.00000 0.00002 -0.00002 -0.00016 0.00011 0.00001 0.00003 0.00003 -0.00003 0.00001 0.00012 -0.00022 0.00010 -0.00008 0.00006 0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00008 -0.00006 0.00014 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00016 0.00004 0.00008 -0.00027 0.00006 0.00067 -0.00115 -0.00071 0.00003 -0.00027 -0.00014 -0.00001 0.00004 0.00008 -0.00042 -0.00030 -0.00037 -0.00025 -0.00024 -0.00012 -0.00001 -0.00010 -0.00012 -0.00021 0.00007 -0.00007 0.00019 0.00004 -0.00072 -0.00004 -0.00042 0.00026 0.00101 0.00134 0.00069 0.00102 0.00110 0.00041 0.00055 -0.00015 -0.00048 -0.00046 -0.00049 0.00011 0.00012 0.00009 -0.00005 0.00003 0.00004 0.00012 0.00009 0.00005 0.00001 -0.00003 0.00007 0.00014 -0.00012 -0.00067 0.00014 -0.00011 0.00022 -0.00006 0.00008 -0.00007 -0.00002 0.00000 -0.00003 0.00001 -0.00006 -0.00009 -0.00001 -0.00021 -0.00002 -0.00003 0.00000 0.00000 -0.00005 0.00004 0.00005 0.00000 -0.00002 0.00041 -0.00016 0.00043 0.00002 -0.00021 0.00009 0.00015 0.00002 -0.00002 -0.00002 -0.00010 0.00008 0.00003 -0.00039 0.00045 -0.00006 0.00003 -0.00023 0.00020 0.00009 -0.00004 -0.00005 -0.00005 -0.00010 0.00016 0.00006 0.00016 -0.00022 -0.00001 0.00004 -0.00003 -0.00002 -0.00007 0.00009 0.00015 0.00004 0.00010 -0.00012 -0.00011 -0.00008 -0.00008 -0.00009 0.00016 -0.00028 -0.00026 -0.00035 0.00039 0.00028 0.00082 -0.00111 -0.00081 -0.00024 -0.00004 0.00014 0.00010 -0.00011 -0.00008 0.00095 0.00097 0.00095 0.00097 0.00092 0.00094 0.00005 -0.00003 0.00003 -0.00005 -0.00013 -0.00008 -0.00010 -0.00006 -0.00041 0.00010 -0.00063 -0.00011 -0.00132 -0.00143 -0.00109 -0.00120 0.00092 0.00038 0.00053 -0.00001 0.00083 0.00081 0.00080 0.00123 0.00121 0.00120 0.00006 0.00000 0.00014 0.00008 -0.00002 -0.00004 0.00004 0.00002 0.00010 0.00004 -0.00013 -0.00058 0.00015 -0.00008 0.00017 -0.00005 0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00003 -0.00013 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00010 -0.00003 0.00027 0.00002 -0.00018 0.00006 -0.00001 0.00013 -0.00001 0.00001 -0.00007 0.00004 0.00003 -0.00027 0.00023 0.00004 -0.00005 -0.00017 0.00022 0.00008 0.00000 -0.00008 -0.00005 -0.00007 0.00012 -0.00002 0.00010 -0.00008 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00017 0.00000 0.00007 -0.00010 -0.00009 -0.00007 -0.00006 -0.00006 0.00012 -0.00012 -0.00022 -0.00026 0.00012 0.00034 0.00149 -0.00226 -0.00152 -0.00022 -0.00030 0.00000 0.00009 -0.00006 0.00000 0.00053 0.00067 0.00057 0.00072 0.00067 0.00082 0.00005 -0.00012 -0.00009 -0.00026 -0.00006 -0.00015 0.00008 -0.00001 -0.00113 0.00006 -0.00104 0.00015 -0.00031 -0.00009 -0.00040 -0.00018 0.00202 0.00078 0.00108 -0.00016 0.00035 0.00034 0.00030 0.00134 0.00134 0.00130 0.00001 0.00003 0.00018 0.00021 0.00007 0.00001 0.00005 -0.00001 2.65495 2.84785 2.62098 2.75249 2.66522 2.37536 2.57506 2.57979 2.57736 2.85697 2.07945 2.08548 2.68052 2.68156 2.71696 2.80645 2.61525 2.82569 2.05226 2.65034 2.06751 2.07160 2.66348 2.08669 2.08224 2.08650 2.06913 2.02413 1.91234 1.80586 2.05554 1.94870 1.79195 1.88863 1.94685 1.94826 1.93295 2.11700 2.10404 2.06209 1.97300 2.13777 2.17241 1.89222 2.02805 2.36291 1.84136 2.19705 2.24478 2.04798 2.11683 2.11824 2.17037 1.96284 2.14997 2.16231 2.01892 2.10195 2.08282 2.07887 2.12149 1.93796 1.92240 1.93820 1.89124 1.88037 1.89213 2.11693 2.05452 2.11174 -1.52078 2.67463 0.63006 0.01128 -3.12721 0.00076 -0.00156 3.13839 0.00030 3.13934 0.00126 3.13927 0.00313 -3.13952 1.49688 -1.65689 -2.79252 0.33690 -0.61972 2.50970 3.13776 -0.02130 0.00806 3.13219 -3.13681 0.00854 -0.00701 3.13833 -0.00125 3.14112 -3.14023 0.00214 0.03250 -3.10603 -3.11194 0.03272 0.00166 -3.14074 -3.13783 0.00295 -2.08104 0.01400 2.11032 1.05833 -3.12981 -1.03350 3.14057 -0.00411 0.01646 -3.12822 3.13685 -0.00364 -0.00167 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000024 0.003892 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.235169e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 14 15 16 16 16 17 15 7 13 5 10 13 9 14 17 8 18 19 12 14 11 13 11 16 20 15 21 22 17 23 24 25 26 1.4049 1.507 1.387 1.4569 1.4103 1.257 1.3626 1.3652 1.3638 1.5119 1.1004 1.1036 1.4185 1.419 1.4378 1.4851 1.3839 1.4954 1.086 1.4025 1.0941 1.0962 1.4095 1.1042 1.1019 1.1041 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 3 14 2 2 2 8 8 18 7 7 12 5 5 11 3 3 11 9 9 10 8 8 15 2 2 4 6 6 8 1 1 12 10 10 10 23 23 24 6 6 15 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 13 10 9 17 8 18 19 18 19 19 12 14 14 11 13 13 11 16 16 10 20 20 15 21 21 4 9 9 8 22 22 12 17 17 23 24 25 24 25 25 15 26 26 115.9683 109.5711 103.4526 117.7729 111.6629 102.6674 108.2111 111.5389 111.6281 110.7494 121.2993 120.55 118.1471 113.0604 122.472 124.4675 108.4186 116.2086 135.3726 105.4973 125.8815 128.6212 117.3434 121.2895 121.3594 124.3541 112.4569 123.1887 123.8923 115.6738 120.4335 119.3375 119.1139 121.5484 111.0272 110.145 111.0466 108.3656 107.7422 108.4154 121.2942 117.7186 120.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 D49 D50 D51 D52 D53 13 13 13 7 7 10 5 5 3 3 17 17 14 14 2 2 18 18 19 19 7 7 14 14 7 7 12 12 5 5 13 13 5 5 11 11 3 3 16 16 3 3 3 11 11 11 8 8 21 21 1 1 12 2 2 2 2 2 3 3 3 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 7 7 7 13 13 5 10 10 9 9 14 14 17 17 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 16 16 15 15 15 15 17 17 17 8 18 19 4 9 9 11 16 11 13 8 22 15 26 12 14 12 14 12 14 15 21 15 21 6 22 6 22 10 20 10 20 2 4 2 4 9 20 9 20 23 24 25 23 24 25 1 17 1 17 6 26 6 -87.1274 153.2579 36.1149 0.6392 -179.1956 -0.0421 0.04 179.9035 0.0296 179.8883 0.0725 179.8617 0.1833 -179.8813 85.7346 -94.9711 -160.0327 19.2616 -35.5456 143.7487 179.778 -1.213 0.4672 179.4762 -179.7225 0.4979 -0.4064 179.814 -0.0066 179.9696 -179.862 0.1143 1.88 -177.957 -178.2778 1.8852 -0.0209 -179.9962 -179.8465 0.1782 -119.2548 0.7828 120.8953 60.5607 -179.4016 -59.2892 179.9407 -0.2373 0.9325 -179.2455 179.7241 -0.2092 -0.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.12770319999987 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.434445 0.000000 8.494563 4.190784 0.000000 4.782658 2.269520 4.525150 0.000000 7.687849 2.988815 1.375723 3.463170 0.000000 3.602011 4.519015 8.130547 5.475228 7.242796 0.000000 4.874052 1.462185 5.635228 2.724196 4.386032 3.793808 0.000000 3.611835 2.420642 6.425819 3.245146 5.331430 2.433268 1.499343 0.000000 6.405256 2.324676 2.196567 2.419870 1.340504 6.274943 3.699760 4.385989 0.000000 7.845952 4.411764 1.415469 4.422803 2.262172 7.817232 5.831780 6.318733 2.233282 0.000000 6.487158 3.476853 2.267094 3.251245 2.289484 6.673219 4.794483 5.131900 1.448233 1.372296 0.000000 2.355793 3.211955 6.816027 3.040339 5.804433 2.828533 2.519244 1.401874 4.657062 6.486356 5.168308 0.000000 5.333239 1.373090 3.632996 1.206517 2.503903 5.303622 2.425460 3.148030 1.482787 3.668402 2.597398 3.382837 0.000000 4.055036 3.323781 7.162632 4.572153 6.165333 1.357264 2.528995 1.410670 5.307998 7.036191 5.937040 2.421300 4.280635 0.000000 1.331283 4.433644 7.835276 4.284235 6.947023 2.402464 3.777983 2.390220 5.739230 7.330282 6.000192 1.395570 4.611807 2.724324 0.000000 8.891733 5.832411 2.425589 5.799708 3.605152 8.937637 7.249738 7.640359 3.693444 1.463242 2.632644 7.749410 5.107787 8.265676 8.465885 0.000000 2.362238 4.967061 8.434631 5.356783 7.587389 1.355299 4.273775 2.775179 6.460613 7.950878 6.700542 2.445750 5.438405 2.332227 1.408755 9.030999 0.000000 5.763134 1.994871 5.964470 3.712829 4.708775 4.039224 1.108309 2.192705 4.287630 6.343441 5.461803 3.448852 3.225015 2.688848 4.572378 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30265 -18.86910 -18.82532 -18.79055 -14.06501 -14.01900 -10.05942 -10.01177 -9.99125 -9.98000 -9.96836 -9.95640 -9.95248 -9.94754 -9.93932 -9.93517 -9.92478 -1.16039 -1.08840 -1.05718 -0.97580 -0.89149 -0.82266 -0.77364 -0.76757 -0.72930 -0.68688 -0.67673 -0.62392 -0.59892 -0.58466 -0.57002 -0.52843 -0.50208 -0.49527 -0.47930 -0.47593 -0.45686 -0.44861 -0.44336 -0.43442 -0.43258 -0.40953 -0.40106 -0.39090 -0.38674 -0.38421 -0.37306 -0.37124 -0.36363 -0.36142 -0.34611 -0.32686 -0.29197 -0.28475 -0.27581 -0.26164 -0.25638 -0.24854 -0.24718 -0.21763 -0.08464 -0.08420 -0.06611 -0.05665 -0.00788 0.04425 0.04993 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13092 0.86135 1.02533 0.90419 1.39852 1.34818 1.19998 0.48036 0.45210 0.35306 1.13239 0.85924 0.95597 0.87807 1.06255 1.19236 1.17576 0.24872 0.39357 0.30608 1.13261 0.85892 0.98216 0.89984 1.15494 0.99065 1.21778 0.33834 0.18702 0.42222 1.13245 0.85920 0.97341 0.84735 1.22536 1.06659 1.11880 0.36938 0.37504 0.23413 1.16019 0.82975 0.93254 0.81017 0.81609 1.03117 0.93098 0.04441 0.22086 0.24135 1.15977 0.83033 0.89330 0.73121 0.94493 0.88214 1.09416 0.16307 0.11263 0.17306 1.17435 0.81410 0.74238 0.71916 0.72705 0.88689 1.00233 0.03829 0.11850 0.26148 1.17436 0.81398 0.76093 0.34881 0.85208 0.83779 0.91848 0.01227 0.02253 -0.23019 1.17431 0.81394 0.77496 0.35847 0.88393 0.89189 0.83742 -0.01285 0.01155 0.19098 1.17450 0.81399 0.78670 0.28406 0.92071 0.78503 0.81489 -0.02895 -0.07667 0.15813 1.17426 0.81414 0.74779 0.53318 0.90521 0.90529 0.85648 0.13269 0.16067 0.24929 1.17433 0.81402 0.75412 0.55660 0.85613 0.83435 0.95107 0.15028 0.14815 0.19324 1.17449 0.81386 0.80558 0.21152 0.88001 0.78047 0.84052 0.08617 0.13605 0.06253 1.17439 0.81410 0.76275 0.53632 0.82368 0.81949 0.95286 0.18322 0.20049 0.20438 1.17442 0.81395 0.78336 0.27470 0.90752 0.85395 0.77276 0.02618 0.09188 -0.02701 1.17411 0.81438 0.72275 0.71838 0.91491 0.91024 0.94454 0.19042 0.18862 0.21676 1.17436 0.81416 0.76287 0.53429 0.88274 0.86052 0.86473 0.19851 0.19130 0.15162 0.51006 0.25415 0.50691 0.24638 0.51242 0.19731 0.50163 0.18426 0.51458 0.22555 0.50459 0.24502 0.50304 0.23492 0.50454 0.24504 0.50947 0.22445 -1.0838 -2.1223 -0.3934 2.4153 -98.9143 -86.7365 -105.2537 19.0782 -0.0885 1.4852 -1.9461 10.2316 -8.2855 19.0782 -0.0885 1.4852 -75.4927 17.8793 2.4097 -16.3310 -58.4992 -29.0851 -20.7025 16.0350 1.6031 7.0396 -5378.2518 -854.8979 -635.3652 30.8809 -16.4312 -139.2537 -45.8554 37.9549 -27.5274 -943.5433 -1137.7920 -254.8528 -40.1081 30.5079 -15.7184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.12770319999987 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611776 0.000000 8.514243 4.168439 0.000000 5.013385 2.339182 4.617047 0.000000 7.498012 2.750001 1.456860 3.644583 0.000000 3.684223 4.607456 8.022665 5.640720 6.736954 0.000000 4.977028 1.506997 5.671253 2.774468 4.256579 3.824324 0.000000 3.700584 2.497775 6.397437 3.359596 5.036202 2.457207 1.511866 0.000000 6.638043 2.388153 2.214200 2.414467 1.362577 6.479008 3.777871 4.523694 0.000000 8.336035 4.602969 1.410294 4.307418 2.342618 8.461544 6.023072 6.694181 2.246271 0.000000 7.199688 3.753267 2.266622 2.990128 2.336336 7.610558 5.032282 5.679408 1.437752 1.383943 0.000000 2.423118 3.323635 6.820305 3.202809 5.602573 2.851871 2.554610 1.418476 4.817583 6.846667 5.698868 0.000000 5.552569 1.387032 3.656820 1.257032 2.497038 5.435580 2.454676 3.239688 1.485148 3.681809 2.586439 3.525834 0.000000 4.136358 3.395957 7.084647 4.700413 5.716542 1.365190 2.545638 1.419014 5.481456 7.576890 6.717354 2.434077 4.380153 0.000000 1.404883 4.545569 7.793062 4.469122 6.640170 2.417369 3.814620 2.409707 5.928895 7.820009 6.733692 1.402510 4.771326 2.732106 0.000000 9.534120 6.098259 2.467345 5.653446 3.730225 9.848099 7.513576 8.150900 3.735776 1.495362 2.664036 8.222804 5.144875 9.020526 9.130729 0.000000 2.426351 5.063496 8.334069 5.532512 7.136064 1.363838 4.302860 2.792135 6.660877 8.561320 7.606946 2.454026 5.583972 2.336444 1.409473 9.889692 0.000000 5.827089 2.051641 6.059036 3.758354 4.609295 4.027742 1.100402 2.172140 4.406500 6.604531 5.753093 3.447599 3.263117 2.670934 4.566422 8.096366 4.788818 0.000000 5.075134 2.128016 6.049160 2.448929 4.716125 4.573383 1.103589 2.175680 3.998646 6.201465 5.076600 2.747717 2.567044 3.396600 4.107220 7.657937 4.841226 1.813634 0.000000 6.975607 4.271498 3.326855 2.865775 3.369567 7.897583 5.345465 5.907847 2.253194 2.229562 1.086012 5.688815 2.935068 7.068241 6.698044 3.132554 7.724194 6.184092 5.205881 0.000000 2.676068 3.393421 6.632550 2.515900 5.510201 3.945834 2.795104 2.195704 4.510277 6.456909 5.198293 1.094082 3.196299 3.440065 2.182002 7.785906 3.449680 3.827277 2.613287 5.014412 0.000000 5.231505 3.510075 7.109966 5.242574 5.712504 2.088609 2.765899 2.188902 5.705639 7.781316 7.046816 3.436559 4.718662 1.096247 3.827790 9.234147 3.308430 2.455029 3.724297 7.527035 4.364163 0.000000 9.363032 6.571607 3.203152 5.934638 4.365760 9.960856 7.938127 8.398975 4.226405 2.154140 3.049059 8.314775 5.548738 9.258439 9.095889 1.104210 9.876804 8.614289 8.092176 3.291352 7.863034 9.569901 0.000000 10.275398 6.555731 2.508378 6.448367 3.945308 10.278544 8.029675 8.691772 4.304480 2.141291 3.493558 8.893553 5.778285 9.442680 9.783542 1.101864 10.427839 8.504084 8.275934 4.131447 8.554855 9.551457 1.788881 0.000000 10.081717 6.584164 3.213361 5.916518 4.373326 10.554104 7.943236 8.693633 4.227038 2.154318 3.043005 8.733689 5.546483 9.664928 9.720134 1.104125 10.570848 8.527894 7.949335 3.277821 8.191331 9.888001 1.783656 1.789372 0.000000 2.672389 6.123361 9.213482 6.518662 8.073755 2.109067 5.397466 3.887035 7.616538 9.420438 8.497319 3.446956 6.600780 3.322154 2.185100 10.695562 1.094952 5.857217 5.920231 8.584629 4.357327 4.190641 10.603923 11.225927 11.411811 0.000000 0.9905857 0.1937913 0.1823146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6215 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -858.247311694478 -858.184373793320 0.062937901158 -858.363615652732 -0.179241859412 -858.424744956705 -0.061129303973 -858.467945895862 -0.043200939157 -858.471711002242 -0.003765106380 -858.472161702256 -0.000450700014 -858.472249503636 -0.000087801380 -858.472264165604 -0.000014661968 -858.472259004422 0.000005161181 -858.472258521295 0.000000483127 -858.472259317501 -0.000000796206 -858.472259374631 -0.000000057130 -858.472259405158 -0.000000030527 -858.472259407734 -0.000000002576 -858.472259407874 -0.000000000140 -858.472259407886 -0.000000000013 -858.472259407895 -0.000000000009 -858.472259408 18 8.555237422940e+02 -4.253927809126e+03 1.417747478319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26409286e-01 -8.34973840e-01 -1.54757863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013494532 -0.025807392 -0.049386226 -0.014958305 -0.003522974 0.017512670 -0.012107436 -0.024565689 -0.001923494 0.019360996 0.002455524 -0.067323432 0.022148588 0.052737016 0.006399751 0.004517417 -0.002580264 0.009035289 0.004471391 0.015278213 0.005231502 0.000377042 0.008296222 0.006302816 -0.005743087 -0.024483283 -0.008079171 -0.005995276 0.000154533 0.002691743 0.002632617 0.013146063 0.000016159 -0.001472360 0.001125983 -0.007977816 -0.025045657 0.000560493 0.054506694 0.000829698 0.001151070 0.004337346 -0.005968321 0.014827019 0.037715984 -0.013590226 -0.019022157 0.000636374 0.000323864 0.000183983 0.002040764 0.006608902 -0.001323873 -0.004707971 0.001403312 -0.001548059 0.001141100 0.003870638 -0.007947384 -0.003832958 0.002908507 -0.001101077 0.000983776 -0.000254849 0.000640324 -0.001385830 0.000543553 -0.000970666 -0.000131387 0.002529883 0.002523382 -0.000357481 0.000356159 -0.000791640 -0.000630218 -0.001241581 0.000584634 -0.002815982 0.067323432 0.016151740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.493712436463 -858.493741448092 -0.000029011630 -858.493740272008 0.000001176084 -858.493741804415 -0.000001532407 -858.493741840459 -0.000000036044 -858.493741849969 -0.000000009510 -858.493741851123 -0.000000001154 -858.493741851316 -0.000000000193 -858.493741851312 0.000000000004 -858.493741851324 -0.000000000012 -858.493741851 10 8.546923219816e+02 -4.212893262879e+03 1.397941502534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13099 0.86131 1.02740 0.91577 1.39414 1.28568 1.23443 0.48886 0.44145 0.41019 1.13245 0.85919 0.95683 0.90410 1.06386 1.15972 1.17835 0.27317 0.35812 0.33698 1.13267 0.85891 0.98331 0.91195 1.06582 1.11918 1.14917 0.31439 0.35943 0.31408 1.13253 0.85915 0.97474 0.86690 1.21223 1.10712 1.05477 0.40725 0.40485 0.23321 1.16046 0.82945 0.95167 0.85489 0.74820 0.87099 1.07043 0.08872 0.21993 0.20758 1.15982 0.83028 0.89625 0.74639 0.96988 0.86387 1.07135 0.13991 0.09386 0.22291 1.17439 0.81408 0.74237 0.72425 0.73713 0.87248 0.98757 0.04635 0.13823 0.22707 1.17439 0.81401 0.76037 0.36468 0.86268 0.83453 0.89357 -0.03967 0.02812 -0.16826 1.17436 0.81391 0.77513 0.40020 0.88557 0.85322 0.85858 0.05059 0.16416 -0.00338 1.17454 0.81401 0.78631 0.31358 0.91455 0.82490 0.75779 -0.02145 0.09196 -0.01069 1.17428 0.81415 0.74807 0.53527 0.86071 0.84127 0.95355 0.09341 0.18700 0.22378 1.17437 0.81403 0.75661 0.55942 0.87160 0.82473 0.92881 0.12841 0.14187 0.21054 1.17458 0.81389 0.80468 0.21985 0.85074 0.77596 0.83311 0.07887 0.11814 0.07083 1.17441 0.81410 0.76441 0.53681 0.83313 0.83200 0.92106 0.17504 0.20869 0.19794 1.17452 0.81395 0.78090 0.32102 0.91163 0.79242 0.78851 -0.00854 0.11179 -0.01691 1.17414 0.81438 0.72410 0.72308 0.88186 0.91433 0.95716 0.16205 0.18854 0.23238 1.17438 0.81415 0.76436 0.53415 0.90466 0.84163 0.85396 0.18518 0.18019 0.16386 0.51247 0.25144 0.50749 0.24526 0.50482 0.20317 0.50313 0.18724 0.51482 0.22483 0.50414 0.24404 0.50414 0.23563 0.50423 0.24484 0.50988 0.22281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O N N C C C C C C C C C C C H H H H H H H H H -0.190233 -0.222763 -0.208918 -0.252756 -0.002308 0.005479 -0.463917 0.475561 0.027671 0.354491 -0.431479 -0.410382 0.259353 -0.457588 0.330700 -0.772026 -0.416514 0.236091 0.247247 0.292013 0.309636 0.260350 0.251819 0.260237 0.250933 0.267305 0.00000 -1.23610236e+00 -1.01167763e-01 -8.65584594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1419 -0.2571 -2.2001 3.8442 -87.6210 -87.3639 -108.9286 14.0768 5.7163 0.3836 7.0168 7.2739 -14.2908 14.0768 5.7163 0.3836 -183.1675 57.2626 -52.3658 -33.6121 -43.2077 -52.6035 -24.1526 23.8301 -6.7935 -10.4892 -5592.6267 -780.8439 -725.8575 -191.5742 46.5237 -314.7535 -61.2106 54.4077 -52.0322 -1019.2214 -1282.3707 -247.3171 -60.6978 50.9275 -97.5772 0 -858.4937419 4.739E-9 4.649E-5 5.2168482,5.4079988,-10.624847,10.4657197,4.2498925,0.285225 C01 [X(C11H9F1N2O3)] -1.2361024 -0.1011678 -0.8655846 @ 0.000001275 -0.000002558 0.000000219 -0.000051345 -0.000062340 -0.000039845 -0.000014227 0.000165204 -0.000028195 -0.000025876 -0.000001600 0.000057243 -0.000112512 -0.000124794 0.000041835 -0.000019084 0.000028699 0.000023000 0.000032350 0.000034807 -0.000009903 -0.000002274 0.000004301 0.000016003 0.000083825 -0.000033210 0.000008288 0.000051344 -0.000154765 0.000067036 -0.000071960 0.000139525 -0.000043109 0.000002021 0.000007351 -0.000006678 0.000089282 0.000046017 -0.000050504 0.000020639 -0.000042230 0.000022861 0.000008168 -0.000006836 -0.000000457 0.000075243 0.000038435 0.000005091 0.000003922 -0.000027983 -0.000049273 -0.000005001 -0.000000871 -0.000012260 -0.000007319 -0.000009718 -0.000002085 -0.000005644 0.000016276 -0.000008391 -0.000013095 0.000002203 0.000005670 0.000000339 0.000003772 -0.000004480 -0.000018594 -0.000017866 0.000004441 -0.000018371 0.000003838 0.000000705 0.000001291 -0.000005030 -0.000006743 -0.000004397 -0.000000628 0.000009531 227.12770319999987 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000212752 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.12770319999987 0 1 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20434.inp" -scrdir="/scratch/" chk=000212752-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212752 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000053 0.058591 0.014744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.059782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.7656939011 188 444 188 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.12770319999987 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611776 0.000000 8.514243 4.168439 0.000000 5.013385 2.339182 4.617047 0.000000 7.498011 2.750001 1.456860 3.644583 0.000000 3.684223 4.607457 8.022665 5.640721 6.736954 0.000000 4.977028 1.506997 5.671252 2.774468 4.256579 3.824324 0.000000 3.700584 2.497776 6.397437 3.359596 5.036202 2.457208 1.511866 0.000000 6.638042 2.388153 2.214200 2.414467 1.362577 6.479008 3.777871 4.523694 0.000000 8.336035 4.602968 1.410294 4.307419 2.342618 8.461544 6.023072 6.694181 2.246271 0.000000 7.199688 3.753267 2.266622 2.990128 2.336336 7.610558 5.032281 5.679408 1.437752 1.383944 0.000000 2.423118 3.323635 6.820305 3.202809 5.602574 2.851871 2.554610 1.418476 4.817583 6.846668 5.698868 0.000000 5.552569 1.387032 3.656819 1.257033 2.497038 5.435580 2.454676 3.239688 1.485148 3.681809 2.586439 3.525835 0.000000 4.136358 3.395957 7.084646 4.700413 5.716541 1.365190 2.545638 1.419015 5.481456 7.576890 6.717353 2.434078 4.380153 0.000000 1.404883 4.545568 7.793061 4.469121 6.640169 2.417369 3.814620 2.409706 5.928894 7.820008 6.733691 1.402509 4.771326 2.732106 0.000000 9.534120 6.098258 2.467345 5.653447 3.730225 9.848099 7.513575 8.150900 3.735776 1.495362 2.664036 8.222804 5.144875 9.020526 9.130728 0.000000 2.426351 5.063497 8.334069 5.532512 7.136065 1.363838 4.302860 2.792135 6.660877 8.561321 7.606946 2.454026 5.583972 2.336444 1.409474 9.889692 0.000000 5.827089 2.051642 6.059036 3.758354 4.609296 4.027742 1.100403 2.172140 4.406500 6.604531 5.753093 3.447599 3.263118 2.670934 4.566422 8.096367 4.788818 0.000000 5.075133 2.128016 6.049159 2.448928 4.716125 4.573383 1.103589 2.175680 3.998645 6.201464 5.076600 2.747717 2.567044 3.396600 4.107220 7.657937 4.841225 1.813634 0.000000 6.975606 4.271498 3.326855 2.865775 3.369566 7.897583 5.345465 5.907847 2.253193 2.229563 1.086012 5.688815 2.935068 7.068241 6.698044 3.132554 7.724194 6.184092 5.205881 0.000000 2.676068 3.393421 6.632550 2.515900 5.510201 3.945835 2.795104 2.195704 4.510276 6.456909 5.198292 1.094082 3.196299 3.440065 2.182002 7.785906 3.449680 3.827277 2.613286 5.014412 0.000000 5.231504 3.510075 7.109965 5.242574 5.712504 2.088609 2.765899 2.188902 5.705639 7.781316 7.046815 3.436559 4.718662 1.096247 3.827790 9.234147 3.308430 2.455028 3.724297 7.527035 4.364163 0.000000 9.363032 6.571607 3.203153 5.934638 4.365760 9.960856 7.938127 8.398975 4.226405 2.154140 3.049060 8.314776 5.548738 9.258438 9.095889 1.104210 9.876805 8.614289 8.092176 3.291352 7.863034 9.569900 0.000000 10.275397 6.555731 2.508378 6.448368 3.945308 10.278544 8.029675 8.691772 4.304480 2.141291 3.493558 8.893554 5.778284 9.442680 9.783542 1.101864 10.427839 8.504085 8.275934 4.131447 8.554855 9.551457 1.788880 0.000000 10.081717 6.584164 3.213362 5.916518 4.373326 10.554105 7.943236 8.693633 4.227039 2.154318 3.043006 8.733690 5.546483 9.664929 9.720134 1.104125 10.570849 8.527895 7.949335 3.277821 8.191331 9.888001 1.783656 1.789372 0.000000 2.672389 6.123361 9.213481 6.518662 8.073755 2.109067 5.397466 3.887035 7.616537 9.420438 8.497318 3.446955 6.600780 3.322154 2.185100 10.695562 1.094952 5.857217 5.920231 8.584629 4.357327 4.190641 10.603923 11.225927 11.411811 0.000000 C11H9FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.12770319999987 AuxInfo=1/0/N:16,11,12,14,17,7,10,8,15,9,13,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26FOOO1N2N2CC3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s3;;s2;s7;s5;s3;s9s10;s8;s2s4s9;s6s8;s1s12;s10;s6s15;s7;s7;s11;s12;s14;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9905856 0.1937913 0.1823146 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6215 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -858.266685260050 -858.135379748328 0.131305511722 -858.381354581502 -0.245974833174 -858.433705190947 -0.052350609446 -858.486505830144 -0.052800639196 -858.492668069991 -0.006162239847 -858.493577815586 -0.000909745596 -858.493726129936 -0.000148314350 -858.493752949523 -0.000026819587 -858.493756028019 -0.000003078496 -858.493766727450 -0.000010699431 -858.493766554842 0.000000172608 -858.493766950967 -0.000000396125 -858.493767011475 -0.000000060508 -858.493767045879 -0.000000034403 -858.493767047168 -0.000000001290 -858.493767047414 -0.000000000246 -858.493767047423 -0.000000000009 -858.493767047439 -0.000000000016 -858.493767047 19 8.546921731460e+02 -4.212892829685e+03 1.397941195591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207738. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.56D-15 1.23D-09 XBig12= 2.94D+02 6.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.56D-15 1.23D-09 XBig12= 1.75D+02 3.07D+00. 78 vectors produced by pass 2 Test12= 9.56D-15 1.23D-09 XBig12= 1.07D+00 1.03D-01. 78 vectors produced by pass 3 Test12= 9.56D-15 1.23D-09 XBig12= 6.22D-04 1.87D-03. 70 vectors produced by pass 4 Test12= 9.56D-15 1.23D-09 XBig12= 1.22D-07 3.34D-05. 13 vectors produced by pass 5 Test12= 9.56D-15 1.23D-09 XBig12= 1.15D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.23D-09 XBig12= 2.71D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.149 -5.436 134.129 -5.216 10.725 100.608 281.496 3.453 309.501 -11.733 61.198 204.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1237S 2017-11-18T03:26:42.000+01:00 -24.29132 -18.86560 -18.82903 -18.78549 -14.07454 -14.02331 -10.05939 -10.01164 -9.99818 -9.98317 -9.97376 -9.95981 -9.95575 -9.95233 -9.94482 -9.93658 -9.93014 -1.12029 -1.05828 -1.03148 -0.95417 -0.88932 -0.82438 -0.77005 -0.75823 -0.72894 -0.68156 -0.67712 -0.62198 -0.59649 -0.57722 -0.55771 -0.52329 -0.49376 -0.48888 -0.47394 -0.46883 -0.44913 -0.44350 -0.43123 -0.42933 -0.41264 -0.39982 -0.39821 -0.39444 -0.38600 -0.37988 -0.37369 -0.36821 -0.35799 -0.35248 -0.34027 -0.32702 -0.28618 -0.28273 -0.27734 -0.27443 -0.25620 -0.25006 -0.24940 -0.22189 -0.11149 -0.08822 -0.07004 -0.05371 0.00073 0.02823 0.03074 0.03532 0.06977 0.07449 0.08516 0.09467 0.10136 0.10443 0.12555 0.12833 0.13611 0.14147 0.15399 0.16471 0.16665 0.17525 0.17549 0.19718 0.21923 0.22095 0.22418 0.22745 0.23222 0.24141 0.24615 0.26067 0.26677 0.27224 0.27553 0.28098 0.29196 0.31003 0.31235 0.32458 0.33387 0.34415 0.34611 0.35304 0.35492 0.36423 0.37012 0.37251 0.38128 0.38869 0.40175 0.40501 0.41464 0.43259 0.43771 0.44924 0.45362 0.49547 0.50429 0.51614 0.53068 0.54532 0.55637 0.56139 0.57318 0.60283 0.60867 0.61523 0.62522 0.62888 0.63899 0.67806 0.68651 0.71730 0.73796 0.76049 0.79071 0.80164 0.82216 0.82997 0.85835 0.87167 0.88259 0.89938 0.91042 0.93501 0.93994 0.94977 0.96308 0.97099 0.98872 1.00513 1.03740 1.04255 1.09055 1.10072 1.11071 1.16649 1.19627 1.23434 1.24456 1.26930 1.30670 1.32905 1.39112 1.44796 1.64885 1.66897 1.74846 1.91316 22.25659 22.29527 22.42429 22.46410 22.56040 22.56168 22.57177 22.59730 22.62235 22.68887 22.69550 31.46338 31.49187 41.45075 41.49759 41.52806 52.97210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O N N C C C C C C C C C C C H H H H H H H H H -0.190235 -0.222751 -0.208895 -0.252741 -0.002338 0.005577 -0.463803 0.475536 0.027679 0.354465 -0.431472 -0.410412 0.259280 -0.457717 0.330780 -0.772026 -0.416596 0.236081 0.247232 0.292021 0.309701 0.260336 0.251821 0.260243 0.250933 0.267303 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 15 16 17 F O O O N N C C C C C C C C C C C -0.190235 -0.222751 -0.208895 -0.252741 -0.002338 0.005577 0.019511 0.475536 0.027679 0.354465 -0.139451 -0.100711 0.259280 -0.197382 0.330780 -0.009029 -0.149293 0.00000 -1.20638559e+00 5.75664512e-01 7.07855717e-01 1.83149485e+02 -5.43627826e+00 1.34129177e+02 -5.21557837e+00 1.07246756e+01 1.00607647e+02 -82.5999 -2.0163 -0.0009 -0.0007 -0.0006 4.3995 9.3994 27.0109 27.2650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -82.5985 26.9823 27.1546 36.7519 68.3678 111.6665 126.9219 172.7419 217.0327 221.7389 244.4030 293.6755 311.5593 349.3934 389.5190 414.3265 460.4889 490.5533 509.8068 526.5070 592.7794 614.8526 626.8519 657.3164 701.0051 727.8485 742.4772 748.5368 838.2809 853.3968 868.0011 893.6327 909.7307 924.6135 931.3947 941.8431 961.4186 990.4348 991.9881 1007.6505 1040.1378 1078.0602 1132.2535 1145.5629 1166.4450 1230.3457 1236.8698 1253.8868 1313.3316 1318.2014 1351.3871 1382.3529 1404.8805 1423.5531 1430.6527 1442.7364 1458.0227 1463.3005 1469.9349 1554.7390 1587.6645 1590.6803 1613.3643 2998.5269 3041.3285 3082.1950 3113.3577 3122.1282 3135.0888 3157.1602 3173.8334 3256.6354 1.0428 8.9330 5.7519 5.9671 9.3128 5.8756 5.8167 4.9998 6.9617 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